
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BAHZEP10
_audit_creation_date 1985-03-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BAHZEP10
_chemical_formula_sum 'C12 H16 Br2'
_chemical_formula_moiety
;
C12 H16 Br2
;
_journal_coden_Cambridge 4
_journal_volume 106
_journal_year 1984
_journal_page_first 2200
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"K.B.Wiberg"
"R.D.Adams"
"P.J.Okarma"
"M.G.Matturro"
"B.Segmuller"
_chemical_name_systematic
;
1,5-Dibromo-tetracyclo(4.2.2.2^2,5^.0^2,6^)dodecane
;
_cell_volume    283.951
_exptl_crystal_density_diffrn 1.87
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
loop_
_citation_database_id_CSD
_citation_special_details
BAHZEP01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.609(2)
_cell_length_b 7.318(1)
_cell_length_c 7.485(2)
_cell_angle_alpha 69.08(2)
_cell_angle_beta 62.24(2)
_cell_angle_gamma 64.72(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.32550 0.34132 0.15852
C1 C 0.08140 0.19960 0.30120
C2 C 0.07060 0.10170 0.15440
C3 C -0.17260 0.34450 0.39690
C4 C 0.11560 0.02410 0.47700
C5 C -0.07140 -0.05300 0.31030
C6 C -0.31370 0.19010 0.55360
H1 H 0.01400 0.20500 0.06100
H2 H 0.24700 0.04600 0.06000
H3 H -0.21800 0.44700 0.28500
H4 H -0.15900 0.43800 0.44000
H5 H -0.23100 -0.02000 0.30700
H6 H 0.00100 -0.19600 0.30000
H7 H -0.45900 0.19600 0.53800
H8 H -0.40900 0.20600 0.70200
C4A C -0.11560 -0.02410 0.52300
C5A C 0.07140 0.05300 0.68970
C6A C 0.31370 -0.19010 0.44640
C1A C -0.08140 -0.19960 0.69880
C2A C -0.07060 -0.10170 0.84560
H5A H 0.23100 0.02000 0.69300
H6A H -0.00100 0.19600 0.70000
C3A C 0.17260 -0.34450 0.60310
H7A H 0.45900 -0.19600 0.46200
H8A H 0.40900 -0.20600 0.29800
Br1A Br -0.32550 -0.34132 0.84148
H1A H -0.01400 -0.20500 0.93900
H2A H -0.24700 -0.04600 0.94000
H3A H 0.21800 -0.44700 0.71500
H4A H 0.15900 -0.43800 0.56000
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BALFEZ
_audit_creation_date 1982-03-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BALFEZ
_chemical_formula_sum 'C66 H78 Cu6 N12 O6 S6'
_chemical_formula_moiety
;
C66 H78 Cu6 N12 O6 S6
;
_journal_coden_Cambridge 55
_journal_volume 100
_journal_year 1981
_journal_page_first 240
_journal_name_full 'Rec.Trav.Chim.Pays-Bas(Fr.)(Rec.J.R.Neth.Chem.Soc.) '
loop_
_publ_author_name
"J.Willemse"
"W.P.Bosman"
"J.H.Noordik"
"J.A.Cras"
_chemical_name_systematic
;
hexakis(μ₃-(N-Phenyl-(N',N'-3-oxapenta-1,5-diyl))thioureido)-hexa-copper(i)
;
_cell_volume   7503.514
_exptl_crystal_density_diffrn 1.51
_exptl_special_details
;
The correct coordinates for C43 have been supplied by the author. Phenyl 
rings and C336 are not given
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.072
_refine_ls_wR_factor_gt 0.072
loop_
_citation_database_id_CSD
_citation_special_details
BALFEZ01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.487(9)
_cell_length_b 28.961(8)
_cell_length_c 29.579(12)
_cell_angle_alpha 120.72(3)
_cell_angle_beta 103.69(5)
_cell_angle_gamma 83.14(4)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cu 1.52
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.91860 1.07650 1.05670
Cu2 Cu 0.93830 0.94320 1.01970
Cu3 Cu 0.86210 0.98020 0.92350
Cu4 Cu 1.18570 1.00310 0.54410
Cu5 Cu 0.98750 0.91590 0.44510
Cu6 Cu 1.06400 1.02510 0.45180
Cu7 Cu 0.64130 0.54090 -0.00340
Cu8 Cu 0.61220 0.42670 -0.02500
Cu9 Cu 0.54280 0.52940 0.08430
Cu10 Cu 0.45830 0.55490 0.47060
Cu11 Cu 0.64470 0.45600 0.45900
Cu12 Cu 0.63750 0.54830 0.57330
S1 S 1.19830 1.08020 1.06000
S2 S 0.78100 1.05980 0.97990
S3 S 0.86160 1.02000 1.08020
S4 S 1.01640 0.93980 0.38670
S5 S 1.26600 1.03880 0.50440
S6 S 1.17380 0.91410 0.50060
S7 S 0.63020 0.44700 0.06060
S8 S 0.67270 0.58670 0.08620
S9 S 0.76120 0.46610 -0.03880
S10 S 0.80020 0.49560 0.53410
S11 S 0.56980 0.61370 0.55340
S12 S 0.58710 0.49950 0.41350
N1 N 1.02260 1.14350 1.11160
N2 N 1.05370 0.88860 1.03150
N3 N 0.91220 0.96820 0.85700
N4 N 1.23960 1.04450 0.62580
N5 N 0.83450 0.86990 0.42680
N6 N 0.98420 1.08760 0.44180
N7 N 0.61420 0.58160 -0.04420
N8 N 0.54260 0.35370 -0.08770
N9 N 0.40510 0.55650 0.12900
N10 N 0.27930 0.57280 0.44260
N11 N 0.65870 0.37400 0.41900
N12 N 0.62920 0.55880 0.64690
C1 C 1.14020 1.14160 1.10710
C2 C 0.82330 1.10680 0.96490
C3 C 0.96740 1.03540 1.14200
C4 C 0.85740 0.94390 0.35140
C5 C 1.26850 1.10680 0.55080
C6 C 1.12740 0.89450 0.54220
C7 C 0.50590 0.40670 0.05610
C8 C 0.58580 0.64750 0.10560
C9 C 0.71640 0.44340 -0.10760
C10 C 0.82380 0.44960 0.55720
C11 C 0.44900 0.64810 0.59190
C12 C 0.47980 0.45840 0.35230
N13 N 0.95330 0.43910 0.57357
C13 C 1.06031 0.44933 0.55606
C14 C 1.16529 0.40718 0.55284
O1 O 1.21078 0.40968 0.60357
C15 C 1.10808 0.39967 0.62118
C16 C 1.00034 0.44041 0.62506
N14 N 0.48444 0.70078 0.63251
C17 C 0.61074 0.72779 0.64354
C18 C 0.61557 0.78168 0.67824
O2 O 0.57275 0.80031 0.72559
C19 C 0.44645 0.77812 0.71622
C20 C 0.44244 0.72212 0.68528
N15 N 0.51981 0.44429 0.30702
C21 C 0.63000 0.46950 0.30510
C22 C 0.73347 0.43230 0.29179
O3 O 0.69858 0.38328 0.23878
C23 C 0.59314 0.35911 0.24290
C24 C 0.48149 0.39359 0.25627
N16 N 0.85042 0.93132 0.29908
C25 C 0.96760 0.91522 0.27224
C26 C 0.93567 0.89558 0.21701
O4 O 0.84828 0.92522 0.19989
C27 C 0.73278 0.93888 0.22199
C28 C 0.75524 0.96307 0.27796
N17 N 1.37886 1.13473 0.56077
C29 C 1.50346 1.10596 0.55106
C30 C 1.61358 1.14597 0.59329
O5 O 1.60849 1.19381 0.59052
C31 C 1.48731 1.22145 0.59929
C32 C 1.37240 1.18416 0.55851
N18 N 1.21341 0.86201 0.55555
C33 C 1.32446 0.83580 0.53048
C34 C 1.44228 0.86064 0.56810
O6 O 1.46014 0.85608 0.61655
C35 C 1.35295 0.88448 0.64136
C36 C 1.22465 0.86108 0.60682
N19 N 1.22441 1.18467 1.13216
C37 C 1.18802 1.24090 1.15592
C38 C 1.25280 1.27154 1.13992
O7 O 1.38572 1.26607 1.15130
C39 C 1.42265 1.21075 1.12453
C40 C 1.36452 1.17944 1.13996
N20 N 0.72233 1.13195 0.94703
C41 C 0.72937 1.15667 0.91441
C42 C 0.61923 1.13903 0.86893
O8 O 0.50096 1.15031 0.88451
C43 C 0.48695 1.12396 0.91324
C44 C 0.59671 1.13966 0.96058
N21 N 0.90799 1.05236 1.18497
C45 C 0.97113 1.08512 1.24135
C46 C 0.88691 1.13292 1.27006
O9 O 0.76636 1.11462 1.26565
C47 C 0.69986 0.98739 0.21160
C48 C 0.77144 1.04031 1.17997
N22 N 0.55270 0.36759 0.06897
C49 C 0.47566 0.31579 0.03783
C50 C 0.50704 0.28334 0.06176
O10 O 0.64540 0.27502 0.07559
C51 C 0.71858 0.32172 0.10318
C52 C 0.69412 0.35816 0.08560
N23 N 0.65595 0.69350 0.13674
C53 C 0.79512 0.69432 0.16391
C54 C 0.87654 0.70715 0.14060
O11 O 0.84423 0.76071 0.14473
C55 C 0.70860 0.75785 0.11722
C56 C 0.62067 0.74486 0.13875
N24 N 0.81739 0.42642 -0.13529
C57 C 0.95194 0.44452 -0.10713
C58 C 1.01920 0.44706 -0.14638
O12 O 1.01870 0.39653 -0.19363
C59 C 0.88895 0.37911 -0.22104
Cu1A Cu 1.08140 0.92350 0.94330
Cu2A Cu 1.06170 1.05680 0.98030
Cu3A Cu 1.13790 1.01980 1.07650
S1A S 0.80170 0.91980 0.94000
S2A S 1.21900 0.94020 1.02010
C2A C 1.17670 0.89320 1.03510
N3A N 1.08780 1.03180 1.14300
N20A N 1.27767 0.86805 1.05297
C41A C 1.27063 0.84333 1.08559
C42A C 1.38077 0.86097 1.13107
O8A O 1.49904 0.84969 1.11549
C43A C 1.51305 0.87604 1.08676
C44A C 1.40329 0.86034 1.03942
S3A S 1.13840 0.98000 0.91980
N2A N 0.94630 1.11140 0.96850
C1A C 0.85980 0.85840 0.89290
N1A N 0.97740 0.85650 0.88840
N19A N 0.77559 0.81533 0.86784
C37A C 0.81198 0.75910 0.84408
C38A C 0.74720 0.72846 0.86008
O7A O 0.61428 0.73393 0.84870
C39A C 0.57735 0.78925 0.87547
C40A C 0.63548 0.82056 0.86004
C3A C 1.03260 0.96460 0.85800
N21A N 1.09201 0.94764 0.81503
C45A C 1.02887 0.91488 0.75865
C46A C 1.11309 0.86708 0.72994
O9A O 1.23364 0.88538 0.73435
C48A C 1.22856 0.95969 0.82003
Cu4A Cu 0.81430 0.99690 0.45590
Cu5A Cu 1.01250 1.08410 0.55490
Cu6A Cu 0.93600 0.97490 0.54820
C4A C 1.14260 1.05610 0.64860
S4A S 0.98360 1.06020 0.61330
S6A S 0.82620 1.08590 0.49940
S5A S 0.73400 0.96120 0.49560
N6A N 1.01580 0.91240 0.55820
C5A C 0.73150 0.89320 0.44920
N17A N 0.62114 0.86527 0.43923
C29A C 0.49654 0.89404 0.44894
C30A C 0.38642 0.85403 0.40671
O5A O 0.39151 0.80619 0.40948
C31A C 0.51269 0.77855 0.40071
C32A C 0.62760 0.81584 0.44149
N4A N 0.76040 0.95550 0.37420
C6A C 0.87260 1.10550 0.45780
N18A N 0.78659 1.13799 0.44445
C33A C 0.67554 1.16420 0.46952
C34A C 0.55772 1.13936 0.43190
O6A O 0.53986 1.14392 0.38345
C35A C 0.64705 1.11552 0.35864
C36A C 0.77535 1.13892 0.39318
N5A N 1.16550 1.13010 0.57320
N16A N 1.14958 1.06868 0.70092
C25A C 1.03240 1.08478 0.72776
C26A C 1.06433 1.10442 0.78299
O4A O 1.15172 1.07478 0.80011
C27A C 1.26722 1.06112 0.77801
C28A C 1.24476 1.03693 0.72204
C47A C 1.30014 1.01261 0.78840
Cu7A Cu 0.35870 0.45910 0.00340
Cu8A Cu 0.38780 0.57330 0.02500
Cu9A Cu 0.45720 0.47060 -0.08430
C7A C 0.49410 0.59330 -0.05610
S7A S 0.36980 0.55300 -0.06060
S9A S 0.23880 0.53390 0.03880
S8A S 0.32730 0.41330 -0.08620
N9A N 0.59490 0.44350 -0.12900
C8A C 0.41420 0.35250 -0.10560
N23A N 0.34405 0.30650 -0.13674
C53A C 0.20488 0.30568 -0.16391
C54A C 0.12346 0.29285 -0.14060
O11A O 0.15577 0.23929 -0.14473
C55A C 0.29140 0.24215 -0.11722
C56A C 0.37933 0.25514 -0.13875
N7A N 0.38580 0.41840 0.04420
C9A C 0.28360 0.55660 0.10760
N24A N 0.18261 0.57358 0.13529
C57A C 0.04806 0.55548 0.10713
C58A C -0.01920 0.55294 0.14638
O12A O -0.01870 0.60347 0.19363
C59A C 0.11105 0.62089 0.22104
N8A N 0.45740 0.64630 0.08770
N22A N 0.44730 0.63241 -0.06897
C49A C 0.52434 0.68421 -0.03783
C50A C 0.49296 0.71666 -0.06176
O10A O 0.35460 0.72498 -0.07559
C51A C 0.28142 0.67828 -0.10318
C52A C 0.30588 0.64184 -0.08560
Cu10A Cu 0.54170 0.44510 0.52940
Cu11A Cu 0.35530 0.54400 0.54100
Cu12A Cu 0.36250 0.45170 0.42670
C10A C 0.17620 0.55040 0.44280
S10A S 0.19980 0.50440 0.46590
S12A S 0.41290 0.50050 0.58650
S11A S 0.43020 0.38630 0.44660
N12A N 0.37080 0.44120 0.35310
C11A C 0.55100 0.35190 0.40810
N14A N 0.51556 0.29922 0.36749
C17A C 0.38926 0.27221 0.35646
C18A C 0.38443 0.21832 0.32176
O2A O 0.42725 0.19969 0.27441
C19A C 0.55355 0.22188 0.28378
C20A C 0.55756 0.27788 0.31472
N10A N 0.72070 0.42720 0.55740
C12A C 0.52020 0.54160 0.64770
N15A N 0.48019 0.55571 0.69298
C21A C 0.37000 0.53050 0.69490
C22A C 0.26653 0.56770 0.70821
O3A O 0.30142 0.61672 0.76122
C23A C 0.40686 0.64089 0.75710
C24A C 0.51851 0.60641 0.74373
N11A N 0.34130 0.62600 0.58100
N13A N 0.04670 0.56090 0.42643
C13A C -0.06031 0.55067 0.44394
C14A C -0.16529 0.59282 0.44716
O1A O -0.21078 0.59032 0.39643
C15A C -0.10808 0.60033 0.37882
C16A C -0.00034 0.55959 0.37494
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BORYEM01
_audit_creation_date 1996-07-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BORYEM01
_chemical_formula_sum 'C18 H20 I1 N3 O1 S3'
_chemical_formula_moiety
;
C18 H20 N3 O1 S3 1+,I1 1-
;
_journal_coeditor_code "IUCr AN0514"
_journal_coden_Cambridge 622
_journal_volume 51
_journal_year 1995
_journal_page_first 897
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"R.E.Marsh"
_chemical_name_systematic
;
3-(2'-Phenyl-2,4'-bithiazole-4-carboxamido)-propyldimethylsulfonium iodide
;
_cell_volume   3178.133
_exptl_crystal_density_diffrn 1.612
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.057
_refine_ls_wR_factor_gt 0.057
loop_
_citation_database_id_CSD
_citation_special_details
BORYEM "is reinterpreted by this entry"
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
_cell_length_a 26.129
_cell_length_b 26.129
_cell_length_c 26.129
_cell_angle_alpha 119.53
_cell_angle_beta 119.53
_cell_angle_gamma 119.53
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
I 1.40
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.12330 0.32610 0.81820
S1 S 0.64250 0.90150 0.58130
O1 O 1.22310 1.55800 1.15910
N1 N 0.70950 1.07130 0.73040
C1 C 1.46600 2.15580 1.66250
C2 C 1.33260 1.91080 1.44960
C3 C 1.23320 1.71110 1.27640
C4 C 0.88590 1.23380 0.86030
C5 C 0.56950 0.89040 0.57880
C6 C 0.29740 0.66630 0.40260
C7 C -0.10530 0.13420 -0.03870
C8 C -0.22120 -0.07790 -0.20750
C9 C -0.45940 -0.24750 -0.35970
S2 S 1.19970 1.84930 1.37700
S3 S 0.05530 0.40730 0.19200
N2 N 1.05870 1.49470 1.09010
N3 N 0.22900 0.50410 0.26040
C10 C 1.13960 1.77490 1.37440
C11 C 1.13810 1.67260 1.23720
C12 C 1.07490 1.46340 1.05370
C13 C 0.88170 1.17540 0.80780
C14 C 0.36900 0.69060 0.41630
C15 C 0.06660 0.35050 0.13980
C16 C -0.06570 0.11960 -0.04690
C17 C -0.42330 -0.26780 -0.36970
C18 C -0.31490 -0.05950 -0.20580
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BORYEM
_audit_creation_date 1983-09-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BORYEM
_chemical_formula_sum 'C18 H20 I1 N3 O1 S3'
_chemical_formula_moiety
;
C18 H20 N3 O1 S3 1+,I1 1-
;
_journal_coden_Cambridge 389
_journal_volume 10
_journal_year 1982
_journal_page_first 4753
_journal_name_full 'Nucleic Acids Res. '
loop_
_publ_author_name
"R.Kuroda"
"S.Neidle"
"J.M.Riordan"
"T.T.Sakai"
_chemical_name_systematic
;
3-(2'-Phenyl-2,4'-bithiazole-4-carboxamido)-propyldimethylsulfonium iodide
;
_cell_volume   3197.460
_exptl_crystal_density_diffrn 1.612
_exptl_special_details
;
Molecular geometry, averaged over three independent molecules, is in the 
paper. Cell constant b is 26.129(2) not 36.129(2)
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.057
_refine_ls_wR_factor_gt 0.057
loop_
_citation_database_id_CSD
_citation_special_details
BORYEM01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 5.434(1)
_cell_length_b 26.129(2)
_cell_length_c 26.314(3)
_cell_angle_alpha 120.24(1)
_cell_angle_beta 97.86(1)
_cell_angle_gamma 86.06(1)
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
I 1.40
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.32640 0.30523 0.50780
I2 I 0.12300 0.49228 0.79745
I3 I 0.81840 0.20243 0.69465
S1 S -0.19800 0.47250 0.64970
S2 S 0.35800 0.32090 0.25880
S3 S 0.94400 0.21480 0.35160
S4 S 0.15000 0.17700 0.52770
S5 S 1.09800 -0.06170 0.67930
S6 S 1.59300 0.13690 0.78430
S7 S 1.37800 0.64970 0.17750
S8 S 0.58100 0.25940 -0.06140
S9 S 0.19200 0.35180 0.13650
O1 O -0.21900 0.44100 0.37700
O2 O 0.39800 -0.06370 0.55920
O3 O 1.16100 0.37680 -0.06450
N1 N -0.05900 0.40490 0.43610
N2 N 0.29400 0.34100 0.36200
N3 N 0.76800 0.24410 0.27590
N4 N 0.50500 0.03120 0.59520
N5 N 0.92400 0.02090 0.65920
N6 N 1.49000 0.03110 0.75550
N7 N 1.09000 0.43600 0.03200
N8 N 0.72900 0.36160 0.02080
N9 N 0.25200 0.27380 0.03130
C1 C -0.47500 0.49400 0.69150
C2 C -0.14300 0.39980 0.63540
C3 C -0.33100 0.46160 0.57820
C4 C -0.13800 0.43480 0.53360
C5 C -0.23500 0.43540 0.47780
C6 C -0.07200 0.40990 0.38900
C7 C 0.11400 0.37450 0.34900
C8 C 0.11300 0.36760 0.29390
C9 C 0.43100 0.31160 0.32090
C10 C 0.62400 0.27480 0.32240
C11 C 0.70500 0.26320 0.36880
C12 C 0.93900 0.21060 0.28310
C13 C 1.10300 0.17270 0.23800
C14 C 1.06000 0.16590 0.18320
C15 C 1.22000 0.13000 0.14240
C16 C 1.42800 0.10200 0.15640
C17 C 1.46000 0.11160 0.21230
C18 C 1.31900 0.14740 0.25590
C19 C -0.15400 0.19490 0.50700
C20 C 0.22500 0.23480 0.59970
C21 C 0.08900 0.11740 0.53910
C22 C 0.32700 0.09760 0.56390
C23 C 0.29000 0.04360 0.56490
C24 C 0.53800 -0.02090 0.59090
C25 C 0.76900 -0.02530 0.62640
C26 C 0.82500 -0.07350 0.63210
C27 C 1.11200 0.00900 0.68820
C28 C 1.31100 0.04800 0.72540
C29 C 1.33400 0.10360 0.73620
C30 C 1.64400 0.07340 0.78880
C31 C 1.86900 0.06840 0.82750
C32 C 2.05900 0.10960 0.85510
C33 C 2.25200 0.10050 0.88830
C34 C 2.26800 0.05390 0.89760
C35 C 2.07300 0.01400 0.87210
C36 C 1.88000 0.01990 0.83300
C37 C 1.65400 0.69000 0.19700
C38 C 1.37000 0.63540 0.23400
C39 C 1.45100 0.57810 0.11700
C40 C 1.23800 0.53630 0.10100
C41 C 1.27700 0.47720 0.04370
C42 C 1.05700 0.38810 -0.02200
C43 C 0.86300 0.34640 -0.02600
C44 C 0.80300 0.29300 -0.07440
C45 C 0.58200 0.32080 0.00960
C46 C 0.41100 0.32000 0.04650
C47 C 0.40500 0.37030 0.10630
C48 C 0.14100 0.28390 0.07350
C49 C -0.03700 0.23960 0.06600
C50 C -0.20100 0.25570 0.10910
C51 C -0.35600 0.21130 0.09810
C52 C -0.36500 0.15380 0.05270
C53 C -0.21400 0.14560 0.01460
C54 C -0.05100 0.18560 0.01910
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_CLEOZP10
_audit_creation_date 1981-08-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CLEOZP10
_database_code_depnum_ccdc_archive 'CCDC 1127136'
_chemical_formula_sum 'C7 H15 Cl2 N2 O2 P1'
_chemical_formula_moiety
;
C7 H15 Cl2 N2 O2 P1
;
_journal_coden_Cambridge 336
_journal_volume 32
_journal_year 1977
_journal_page_first 672
_journal_name_full 'Z.Naturforsch.,C:J.Biosci. '
loop_
_publ_author_name
"D.A.Adamiak"
"W.Saenger"
"R.Kinas"
"W.J.Stec"
_chemical_name_systematic
;
(S)-(-)-N,N-bis(2-Chloroethyl)-tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 
2-oxide
;
_chemical_name_common
;
(S)-(-)-Cyclophosphamide; DrugBank: DB00531
;
_cell_volume    906.821
_exptl_special_details
;
Absolute configuration
anticancer drug
Dx given as 1.27, we find 1.43. H101,H1122 deleted for suspected coordinate 
errors
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0677
_refine_ls_wR_factor_gt 0.0677
loop_
_citation_database_id_CSD
_citation_special_details
CYPHAM "is a stereoisomer of this entry"
TEJQUU "is a racemate of this entry"
CLEOZP01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 10.500(4)
_cell_length_b 10.490(4)
_cell_length_c 10.761(4)
_cell_angle_alpha 110.0(2)
_cell_angle_beta 110.0(2)
_cell_angle_gamma 108.9(2)
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.23430 0.42870 0.00520
O1 O 0.30850 0.33960 -0.06700
C1 C 0.33700 0.36970 -0.17980
C2 C 0.18530 0.31380 -0.31330
C3 C 0.10270 0.39600 -0.27210
N1 N 0.08480 0.39370 -0.14680
O2 O 0.35010 0.59260 0.12290
N2 N 0.15920 0.33280 0.07890
C4 C 0.02810 0.17160 -0.02020
C5 C -0.12210 0.17540 -0.03300
C6 C 0.26510 0.39500 0.25910
C7 C 0.20480 0.47910 0.31380
Cl1 Cl -0.28560 -0.02120 -0.15460
Cl2 Cl 0.33640 0.57290 0.53450
H1 H 0.39030 0.30090 -0.22220
H2 H 0.41710 0.49280 -0.13030
H3 H 0.11010 0.18940 -0.36160
H4 H 0.20530 0.33180 -0.40000
H5 H 0.17080 0.51870 -0.23740
H6 H -0.01110 0.34330 -0.37110
H7 H -0.02990 0.36770 -0.15340
H8 H 0.01300 0.12590 -0.13710
H9 H 0.04930 0.10130 0.02510
H10 H 0.38910 0.46760 0.30120
H11 H 0.24570 0.29800 0.28060
H12 H 0.07390 0.38000 0.26960
H13 H 0.22320 0.58000 0.28540
H14 H -0.13110 0.22000 0.06220
P2 P 0.37790 0.99650 0.24160
O3 O 0.46540 1.16170 0.26080
C8 C 0.43260 1.15630 0.11290
C9 C 0.49370 1.06580 0.04070
C10 C 0.41020 0.89860 -0.00350
N3 N 0.41280 0.88490 0.12920
O4 O 0.20960 0.94770 0.19520
N4 N 0.47210 1.01910 0.41200
C11 C 0.63400 1.04560 0.47510
C12 C 0.62890 0.89820 0.45730
C13 C 0.41030 1.05950 0.52510
C14 C 0.32240 0.90890 0.49880
Cl3 Cl 0.82660 0.92610 0.53170
Cl4 Cl 0.23300 0.95500 0.62670
H15 H 0.49200 1.27620 0.13550
H16 H 0.30730 1.10330 0.03810
H17 H 0.61700 1.11490 0.11920
H18 H 0.47870 1.06860 -0.06360
H19 H 0.46550 0.83870 -0.04760
H20 H 0.28880 0.84390 -0.09240
H21 H 0.43950 0.79840 0.15030
H22 H 0.70740 1.13750 0.59270
H23 H 0.68360 1.07910 0.40670
H24 H 0.50560 1.14690 0.64540
H25 H 0.33120 1.10840 0.49170
H26 H 0.58090 0.86430 0.52300
H27 H 0.55770 0.80620 0.33730
H28 H 0.34520 0.81800 0.42510
P3 P 0.81020 0.57210 0.91160
O5 O 0.64420 0.49480 0.76120
C15 C 0.65000 0.46620 0.62030
C16 C 0.73960 0.61870 0.63690
C17 C 0.90790 0.70360 0.76390
N5 N 0.92200 0.72300 0.91120
O6 O 0.85480 0.45230 0.91290
N6 N 0.78890 0.64620 1.06050
C18 C 0.76240 0.77770 1.09430
C19 C 0.90960 0.92850 1.22840
C20 C 0.74920 0.54360 1.13320
C21 C 0.89490 0.60120 1.25390
Cl5 Cl 0.87970 1.09120 1.27030
Cl6 Cl 0.85150 0.46950 1.33840
H29 H 0.70730 0.39830 0.60140
H30 H 0.53190 0.40500 0.52220
H31 H 0.68750 0.69090 0.66540
H32 H 0.73570 0.59990 0.53000
H33 H 0.96990 0.81620 0.77760
H34 H 0.96190 0.63360 0.73190
H35 H 1.00660 0.83880 1.01910
H36 H 0.66990 0.75610 1.12090
H37 H 0.72630 0.78920 0.99210
H38 H 0.94500 0.91510 1.32780
H39 H 1.00110 0.94850 1.19910
H40 H 0.67110 0.55840 1.17360
H41 H 0.94180 0.72700 1.37200
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_FAKRIS01
_audit_creation_date 1987-09-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FAKRIS01
_chemical_formula_sum 'C8 H9 N1 O1'
_chemical_formula_moiety
;
C8 H9 N1 O1
;
_journal_coden_Cambridge 505
_journal_volume 110
_journal_year 1986
_journal_page_first 73
_journal_name_full 'Chem.Zeit. '
loop_
_publ_author_name
"A.Gieren"
"T.Hubner"
"C.Ruiz-Perez"
_chemical_name_systematic
;
(E)-Acetophenone oxime
;
_cell_volume   3025.345
_exptl_crystal_density_diffrn 1.2
_exptl_special_details
;
monoclinic beta polymorph

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The monoclinic modification is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.124
_refine_ls_wR_factor_gt 0.124
loop_
_citation_database_id_CSD
_citation_special_details
FAKROY "is a stereoisomer of this entry"
FAKRIS02 "is a reinterpretation of this cif"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 31.430(7)
_cell_length_b 5.492(3)
_cell_length_c 17.726(3)
_cell_angle_alpha 90
_cell_angle_beta 98.60(2)
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0639(3) -0.5967(18) -0.0280(8)
C2 C 0.0888(5) -0.4918(24) -0.0703(9)
C3 C 0.0796(6) -0.5225(33) -0.1538(9)
C4 C 0.0545(5) -0.6948(23) -0.1852(9)
C5 C 0.0325(6) -0.8128(7) -0.1369(12)
C6 C 0.0429(6) -0.7848(27) -0.0595(9)
C7 C 0.0700(4) -0.5667(17) 0.0561(8)
C8 C 0.0500(5) -0.7137(22) 0.1084(9)
N1 N 0.0953(4) -0.3796(15) 0.0808(7)
O1 O 0.0993(4) -0.3516(15) 0.1616(7)
C9 C 0.18530 0.2150(15) 0.26130
C10 C 0.1678(5) 0.0297(20) 0.3070(9)
C11 C 0.1731(5) 0.0437(22) 0.3838(8)
C12 C 0.1984(5) 0.2161(21) 0.4271(10)
C13 C 0.2178(5) 0.3924(21) 0.3845(10)
C14 C 0.2114(4) 0.3709(19) 0.3016(9)
C15 C 0.1785(3) 0.1963(13) 0.1792(6)
C16 C 0.2003(4) 0.3857(22) 0.1311(8)
N2 N 0.1556(3) 0.0303(17) 0.1474(7)
O2 O 0.1493(4) 0.0247(14) 0.0653(17)
C17 C -0.0685(3) -0.6039(17) 0.5198(8)
C18 C -0.0835(6) -0.4421(35) 0.570(1)
C19 C -0.0844(6) -0.4993(34) 0.6436(10)
C20 C -0.0563(4) -0.6762(28) 0.6767(8)
C21 C -0.0374(8) -0.8186(34) 0.635(1)
C22 C -0.0392(7) -0.7740(43) 0.5542(12)
C23 C -0.0734(4) -0.5547(19) 0.4362(7)
C24 C -0.0509(4) -0.7292(21) 0.3872(8)
N3 N -0.0962(4) -0.3807(15) 0.4114(7)
O3 O -0.1000(4) -0.3543(14) 0.3334(7)
C25 C -0.1867(2) 0.1936(15) 0.2309(5)
C26 C -0.1692(4) 0.0317(20) 0.1904(6)
C27 C -0.1749(5) 0.0337(23) 0.1101(8)
C28 C -0.2003(4) 0.2246(24) 0.0750(8)
C29 C -0.2170(5) 0.3866(26) 0.1138(9)
C30 C -0.2100(5) 0.3964(21) 0.1937(9)
C31 C -0.1816(3) 0.2017(17) 0.3175(7)
C32 C -0.1997(4) 0.3801(15) 0.3611(8)
N4 N -0.1566(3) 0.0161(13) 0.3474(7)
O4 O -0.1532(3) 0.0154(11) 0.4261(7)
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_FAKROY
_audit_creation_date 1987-09-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FAKROY
_chemical_formula_sum 'C8 H9 N1 O1'
_chemical_formula_moiety
;
C8 H9 N1 O1
;
_journal_coden_Cambridge 505
_journal_volume 110
_journal_year 1986
_journal_page_first 76
_journal_name_full 'Chem.Zeit. '
loop_
_publ_author_name
"A.Gieren"
"T.Hubner"
"C.Ruiz-Perez"
_chemical_name_systematic
;
(Z)-Acetophenone oxime
;
_cell_volume    736.818
_exptl_crystal_density_diffrn 1.22
_exptl_special_details
;
in monoclinic cell, a= 7.282(6),b= 28.261(7) c= 7.088(3), gamma= 89.69(4),v= 
1477.1, z 8
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.132
_refine_ls_wR_factor_gt 0.132
loop_
_citation_database_id_CSD
_citation_special_details
FAKRIS "is a stereoisomer of this entry"
FAKROY01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 7.075(5)
_cell_length_b 7.281(8)
_cell_length_c 15.194(5)
_cell_angle_alpha 75.69(5)
_cell_angle_beta 76.71(4)
_cell_angle_gamma 89.92(8)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2950(21) 0.2552(20) 0.5260(11)
C2 C 0.1313(28) 0.3434(28) 0.5775(15)
C3 C 0.0997(27) 0.3178(26) 0.6681(14)
C4 C 0.2077(30) 0.2292(29) 0.7214(17)
C5 C 0.3660(28) 0.1469(27) 0.6769(15)
C6 C 0.4095(23) 0.1678(22) 0.5828(12)
C7 C 0.3261(21) 0.2648(21) 0.4314(11)
C8 C 0.3784(24) 0.0883(24) 0.3975(12)
N1 N 0.3170(18) 0.4121(18) 0.3650(9)
O1 O 0.2827(15) 0.5788(15) 0.3936(7)
C9 C 0.7609(20) 0.7583(19) 0.5312(10)
C10 C 0.8754(29) 0.8294(28) 0.5718(15)
C11 C 0.8105(27) 0.8305(27) 0.6693(14)
C12 C 0.6468(26) 0.7355(26) 0.7230(14)
C13 C 0.5406(27) 0.6519(26) 0.6780(14)
C14 C 0.5884(23) 0.6630(22) 0.5815(12)
C15 C 0.8243(21) 0.7694(20) 0.4312(10)
C16 C 0.8046(23) 0.5869(22) 0.3996(11)
N2 N 0.9028(16) 0.9106(16) 0.3662(8)
O2 O 0.90960 1.07650 0.39280
C17 C 0.0150(22) 0.4870(21) 0.0543(11)
C18 C 0.1247(23) 0.6616(22) 0.0330(12)
C19 C 0.1747(25) 0.7708(25) -0.0561(12)
C20 C 0.1125(25) 0.7048(24) -0.1254(13)
C21 C 0.0143(26) 0.5491(26) -0.1043(15)
C22 C -0.0415(24) 0.4299(24) -0.0153(12)
C23 C -0.0443(21) 0.3682(20) 0.1519(10)
C24 C -0.2359(25) 0.2488(24) 0.1805(13)
N3 N 0.0383(17) 0.3457(16) 0.2191(8)
O3 O 0.2293(16) 0.4374(15) 0.1930(8)
C25 C 0.5096(19) 0.9884(18) 0.0548(9)
C26 C 0.4215(22) 1.1627(21) 0.0329(11)
C27 C 0.4642(24) 1.2660(23) -0.0547(12)
C28 C 0.5964(26) 1.2192(24) -0.1255(13)
C29 C 0.6763(24) 1.0525(23) -0.1077(13)
C30 C 0.6441(23) 0.9370(23) -0.0158(12)
C31 C 0.4758(21) 0.8771(20) 0.1538(10)
C32 C 0.6388(24) 0.7578(23) 0.1810(12)
N4 N 0.3236(17) 0.8440(16) 0.2186(8)
O4 O 0.1619(16) 0.9361(15) 0.1911(8)
H1 H 0.043(3) 0.421(3) 0.542(2)
H2 H -0.021(3) 0.371(3) 0.699(1)
H3 H 0.181(3) 0.224(3) 0.790(2)
H4 H 0.450(3) 0.068(3) 0.715(2)
H5 H 0.532(2) 0.115(2) 0.554(1)
H6 H 0.278(2) 0.058(2) 0.366(1)
H7 H 0.383(2) -0.021(2) 0.452(1)
H8 H 0.508(2) 0.112(2) 0.352(1)
H9 H 1.006(3) 0.889(3) 0.535(2)
H10 H 0.891(3) 0.901(3) 0.698(1)
H11 H 0.605(3) 0.723(3) 0.792(1)
H12 H 0.417(3) 0.580(3) 0.717(1)
H13 H 0.501(2) 0.604(2) 0.552(1)
H14 H 0.741(2) 0.482(2) 0.455(1)
H15 H 0.937(2) 0.552(2) 0.371(1)
H16 H 0.724(2) 0.608(2) 0.352(1)
H17 H 0.165(2) 0.705(2) 0.084(1)
H18 H 0.252(3) 0.894(3) -0.072(1)
H19 H 0.146(3) 0.784(2) -0.191(1)
H20 H -0.024(3) 0.509(3) -0.156(2)
H21 H -0.120(2) 0.308(2) -0.002(1)
H22 H -0.298(3) 0.270(2) 0.126(1)
H23 H -0.324(3) 0.287(2) 0.234(1)
H24 H -0.211(3) 0.111(2) 0.201(1)
H25 H 0.327(2) 1.207(2) 0.082(1)
H26 H 0.399(2) 1.388(2) -0.070(1)
H27 H 0.631(3) 1.308(2) -0.189(1)
H28 H 0.760(2) 1.008(2) -0.160(1)
H29 H 0.719(2) 0.821(2) -0.001(1)
H30 H 0.757(2) 0.788(2) 0.128(1)
H31 H 0.598(2) 0.620(2) 0.196(1)
H32 H 0.669(2) 0.787(2) 0.237(1)
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_HAGPAG01
_audit_creation_date 1996-07-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAGPAG01
_chemical_formula_sum 'C17 H12 Br2 N2 O1 S1'
_chemical_formula_moiety
;
C17 H12 Br2 N2 O1 S1
;
_journal_coeditor_code "IUCr AN0514"
_journal_coden_Cambridge 622
_journal_volume 51
_journal_year 1995
_journal_page_first 897
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"R.E.Marsh"
_chemical_name_systematic
;
2-Acetylmethylidene-3-(2,4-dibromophenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazo
le
;
_cell_volume   3472.896
_exptl_crystal_density_diffrn 1.73
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
loop_
_citation_database_id_CSD
_citation_special_details
HAGPAG "is reinterpreted by this entry"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 22.108
_cell_length_b 13.429
_cell_length_c 16.018
_cell_angle_alpha 90
_cell_angle_beta 133.09
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Br 1.21
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.27010 0.34050 0.43420
S1 S 0.12760 0.63660 0.30390
N1 N 0.22880 0.56430 0.28900
C1 C 0.09840 0.60700 0.10280
C2 C -0.03420 0.64120 -0.08070
C3 C 0.07460 0.58520 -0.06650
C4 C 0.15440 0.59840 0.22690
C5 C 0.36240 0.42440 0.50440
C6 C 0.50760 0.44720 0.63180
C7 C 0.41940 0.58750 0.53960
C8 C 0.25640 0.61200 0.53810
C9 C 0.24630 0.66250 0.67800
Br2 Br 0.61600 0.39310 0.73460
O1 O 0.13600 0.68140 0.47500
N2 N 0.26950 0.56720 0.40370
C10 C 0.01680 0.63600 0.03520
C11 C -0.00580 0.61380 -0.13260
C12 C 0.12840 0.58260 0.05110
C13 C 0.35100 0.52680 0.48370
C14 C 0.44160 0.38450 0.57980
C15 C 0.49720 0.54850 0.61340
C16 C 0.22760 0.60290 0.43150
C17 C 0.20910 0.65350 0.55650
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_HAGPAG
_audit_creation_date 1994-03-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAGPAG
_database_code_depnum_ccdc_archive 'CCDC 1171481'
_chemical_formula_sum 'C17 H12 Br2 N2 O1 S1'
_chemical_formula_moiety
;
C17 H12 Br2 N2 O1 S1
;
_journal_coden_Cambridge 15
_journal_volume 71
_journal_year 1993
_journal_page_first 561
_journal_name_full 'Can.J.Chem. '
loop_
_publ_author_name
"N.Pandya"
"A.J.Basile"
"A.K.Gupta"
"P.Hand"
"C.L.MacLaurin"
"T.Mohammad"
"E.S.Ratemi"
"M.S.Gibson"
"M.F.Richardson"
_chemical_name_systematic
;
2-Acetylmethylidene-3-(2,4-dibromophenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazo
le
;
_cell_volume   1736.481
_exptl_crystal_density_diffrn 1.73
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
loop_
_citation_database_id_CSD
_citation_special_details
HAGPAG01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.937(2)
_cell_length_b 13.429(2)
_cell_length_c 13.489(2)
_cell_angle_alpha 60.14(1)
_cell_angle_beta 74.59(1)
_cell_angle_gamma 58.70(1)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.10616(7) 0.07036(7) 0.43421(7)
Br2 Br 0.49743(8) -0.22301(7) 0.73461(7)
S1 S -0.0484(1) 0.5090(1) 0.3037(1)
O1 O -0.2023(4) 0.5443(4) 0.4759(4)
N1 N 0.1690(4) 0.3349(4) 0.2895(4)
N2 N 0.1352(4) 0.2973(4) 0.4044(4)
C1 C 0.0946(5) 0.5086(5) 0.1022(5)
C2 C -0.0017(6) 0.6194(6) 0.0348(6)
C3 C 0.0116(7) 0.6757(7) -0.0803(7)
C4 C 0.1220(8) 0.6190(7) -0.1329(6)
C5 C 0.2160(7) 0.5103(7) -0.0679(6)
C6 C 0.2046(6) 0.4549(6) 0.0506(6)
C7 C 0.0817(5) 0.4440(5) 0.2265(5)
C8 C 0.2187(5) 0.1760(5) 0.4830(5)
C9 C 0.2200(6) 0.0619(6) 0.5039(5)
C10 C 0.3042(6) -0.0566(6) 0.5782(5)
C11 C 0.3836(5) -0.0607(6) 0.6323(5)
C12 C 0.3812(6) 0.0523(7) 0.6130(6)
C13 C 0.2987(6) 0.1697(6) 0.5383(6)
C14 C 0.0244(5) 0.3744(5) 0.4320(5)
C15 C -0.0250(5) 0.3554(6) 0.5381(5)
C16 C -0.1380(6) 0.4438(6) 0.5569(6)
C17 C -0.1859(6) 0.4168(7) 0.6774(6)
H1 H -0.08760 0.66120 0.07420
H2 H -0.06260 0.76430 -0.13200
H3 H 0.13120 0.66230 -0.22490
H4 H 0.30020 0.46630 -0.10810
H5 H 0.28100 0.37040 0.10240
H6 H 0.30760 -0.14520 0.59350
H7 H 0.44380 0.04770 0.65640
H8 H 0.29650 0.25780 0.52280
H9 H 0.02590 0.26780 0.61060
H10 H -0.11970 0.34630 0.74410
H11 H -0.24910 0.38300 0.68610
H12 H -0.23440 0.50780 0.68330
Br3 Br 0.39394(7) 0.61055(7) 0.06589(7)
Br4 Br 0.00260(8) 1.00916(8) -0.23459(7)
S2 S 0.5488(1) 0.7643(2) 0.1959(1)
O2 O 0.7039(4) 0.8168(4) 0.0259(4)
N3 N 0.3317(4) 0.7929(5) 0.2114(4)
N4 N 0.3645(4) 0.8365(5) 0.0970(4)
C18 C 0.4063(5) 0.7056(5) 0.3967(5)
C19 C 0.5013(6) 0.6532(6) 0.4644(6)
C20 C 0.4868(8) 0.6072(7) 0.5811(7)
C21 C 0.3799(8) 0.6080(7) 0.6324(6)
C22 C 0.2846(7) 0.6611(7) 0.5651(6)
C23 C 0.2934(6) 0.7119(6) 0.4484(6)
C24 C 0.4180(5) 0.7534(5) 0.2727(5)
C25 C 0.2821(5) 0.8779(6) 0.0156(5)
C26 C 0.2790(6) 0.7878(6) -0.0049(5)
C27 C 0.1971(6) 0.8265(6) -0.0813(5)
C28 C 0.1171(6) 0.9544(6) -0.1314(5)
C29 C 0.1192(6) 1.0450(6) -0.1139(6)
C30 C 0.2004(6) 1.0070(6) -0.0408(6)
C31 C 0.4769(5) 0.8303(6) 0.0690(6)
C32 C 0.5254(6) 0.8685(6) -0.0381(6)
C33 C 0.6387(6) 0.8624(6) -0.0561(6)
C34 C 0.6848(6) 0.9093(7) -0.1785(6)
H13 H 0.58750 0.64810 0.42570
H14 H 0.56080 0.56990 0.63300
H15 H 0.37060 0.56770 0.72440
H16 H 0.20010 0.66260 0.60570
H17 H 0.21670 0.75550 0.39700
H18 H 0.19690 0.75730 -0.10030
H19 H 0.05640 1.14630 -0.15810
H20 H 0.20150 1.07860 -0.02630
H21 H 0.47430 0.90440 -0.11050
H22 H 0.60640 0.95900 -0.23030
H23 H 0.75490 0.83050 -0.19800
H24 H 0.71720 0.97650 -0.19720
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_JOGRUS01
_audit_creation_date 1996-07-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOGRUS01
_database_code_depnum_ccdc_archive 'CCDC 1188278'
_chemical_formula_sum 'C5 H8 N4 O1'
_chemical_formula_moiety
;
C5 H8 N4 O1
;
_journal_coeditor_code "IUCr AN0514"
_journal_coden_Cambridge 622
_journal_volume 51
_journal_year 1995
_journal_page_first 897
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"R.E.Marsh"
_chemical_name_systematic
;
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
;
_chemical_melting_point 493
_cell_volume    657.933
_exptl_crystal_colour 'colorless'
_exptl_special_details
;
Melting point range 493-533K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.27
_refine_ls_wR_factor_gt 0.27
loop_
_citation_database_id_CSD
_citation_special_details
JOGRUS "is reinterpreted by this entry"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,z
7 -1/2-x,-1/2-y,-1/2-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 7.971
_cell_length_b 6.709
_cell_length_c 12.303
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.32230 0.00000 0.56600
N1 N 0.17960 0.00000 0.72860
N2 N 0.32100 0.00000 0.89190
N3 N 0.46660 0.00000 0.72880
N4 N 0.60760 0.00000 0.88900
C1 C 0.32100 0.00000 0.67360
C2 C 0.17970 0.00000 0.83800
C3 C 0.46580 0.00000 0.83700
C4 C 0.03450 0.00000 0.89060
C5 C 0.19670 0.00000 0.49690
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_JOGRUS
_audit_creation_date 1992-08-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOGRUS
_database_code_depnum_ccdc_archive 'CCDC 1188277'
_chemical_formula_sum 'C5 H8 N4 O1'
_chemical_formula_moiety
;
C5 H8 N4 O1
;
_journal_coden_Cambridge 29
_journal_volume 604
_journal_year 1991
_journal_page_first 53
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"S.Lotz"
"G.Kiel"
"G.Gattow"
_chemical_name_systematic
;
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
;
_chemical_melting_point 493
_cell_volume    657.933
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.423
_exptl_special_details
;
Melting point range 493-533K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.27
_refine_ls_wR_factor_gt 0.27
loop_
_citation_database_id_CSD
_citation_special_details
JOGRUS01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.709(1)
_cell_length_b 7.971(1)
_cell_length_c 12.303(2)
_cell_angle_alpha 90.0(1)
_cell_angle_beta 90.0(1)
_cell_angle_gamma 90.0(1)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.00000 0.32300 0.56670
N1 N 0.00000 0.17850 0.72920
N2 N 0.00000 0.32240 0.89180
N3 N 0.00000 0.46650 0.72980
N4 N 0.00000 0.60790 0.88860
C1 C 0.00000 0.32340 0.67140
C2 C 0.00000 0.18180 0.83720
C3 C 0.00000 0.46560 0.83600
C4 C 0.00000 0.03320 0.88860
C5 C 0.00000 0.20380 0.49860
O2 O 0.50000 0.82160 0.06530
N5 N 0.50000 0.68080 0.22800
N6 N 0.50000 0.81950 0.39200
N7 N 0.50000 0.96670 0.22790
N8 N 0.50000 1.10720 0.38930
C6 C 0.50000 0.81850 0.17590
C7 C 0.50000 0.67760 0.33870
C8 C 0.50000 0.96590 0.33810
C9 C 0.50000 0.53580 0.39260
C10 C 0.50000 0.68960 -0.00480
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_KORZIA
_audit_creation_date 1992-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KORZIA
_chemical_formula_sum 'C7 H8 Cl1 N3 O1'
_chemical_formula_moiety
;
C7 H8 Cl1 N3 O1
;
_journal_coden_Cambridge 582
_journal_volume 21
_journal_year 1991
_journal_page_first 721
_journal_name_full 'J.Crystallogr.Spectrosc.Res. '
loop_
_publ_author_name
"G.D.Andreetti"
"F.Ugozzoli"
"A.G.Giumanini"
"P.Traldi"
"L.Lassiani"
"A.Varnavas"
_chemical_name_systematic
;
3-(p-Chlorophenyl)-3-methyl-1-methyltriazene-1-oxide
;
_cell_volume    868.718
_exptl_crystal_density_diffrn 1.42
_exptl_special_details
;
possible pharmaceutical activity

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
loop_
_citation_database_id_CSD
_citation_special_details
KORZIA01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.182(2)
_cell_length_b 20.941(3)
_cell_length_c 4.742(1)
_cell_angle_alpha 96.44(1)
_cell_angle_beta 104.94(3)
_cell_angle_gamma 95.14(2)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.66
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.5494(10) -0.2273(3) 0.2045(17)
Cl2 Cl 0.0481(10) 0.2729(3) -0.3847(16)
C1 C 0.4458(39) -0.16344(12) 0.0922(63)
C2 C 0.3345(36) -0.1711(14) -0.1569(61)
C3 C 0.2522(30) -0.1223(15) -0.2422(68)
C4 C 0.2858(32) -0.0623(13) -0.0607(63)
C5 C 0.3917(54) -0.0543(21) 0.1901(72)
C6 C 0.4746(42) -0.1055(16) 0.2559(68)
N1 N 0.1963(24) -0.0142(10) -0.1531(52)
N2 N 0.2154(28) 0.0393(9) 0.0224(47)
N3 N 0.1352(24) 0.0819(90) -0.0688(53)
C7 C 0.1318(66) 0.1433(17) 0.1029(71)
H1 H 0.2191(66) 0.1461(17) 0.3077(71)
H2 H 0.0270(66) 0.1544(17) 0.1490(71)
H3 H 0.1660(65) 0.1776(17) -0.0287(71)
O1 O 0.0460(26) 0.0729(8) -0.3280(48)
C8 C -0.0537(31) 0.3376(15) -0.3054(66)
C9 C -0.1711(31) 0.3252(12) -0.1900(69)
C10 C -0.2445(35) 0.3792(15) -0.1329(64)
C11 C -0.2167(29) 0.4343(12) -0.2201(54)
C12 C -0.0992(50) 0.4439(17) -0.3344(82)
C13 C -0.0175(47) 0.3931(21) -0.3933(88)
N4 N -0.3017(25) 0.4889(13) -0.1666(50)
N5 N -0.2873(26) 0.5419(13) -0.2695(45)
N6 N -0.3733(24) 0.5817(10) -0.2115(48)
C14 C -0.3535(44) 0.6429(15) -0.3150(76)
H4 H -0.2939(44) 0.6492(15) -0.4880(76)
H5 H -0.2964(44) 0.6771(15) -0.1216(76)
H6 H -0.4710(44) 0.6511(15) -0.3886(76)
O2 O -0.4577(25) 0.5743(9) -0.0555(52)
H7 H 0.112(22) -0.0286(88) -0.318(44)
H8 H 0.294(18) -0.2153(67) -0.302(40)
H9 H 0.120(22) -0.1261(74) -0.392(39)
H10 H 0.474(21) -0.0134(89) 0.227(37)
H11 H 0.548(19) -0.0955(71) 0.351(37)
H12 H -0.348(24) 0.474(10) -0.150(45)
H13 H -0.213(18) 0.2867(78) -0.223(36)
H14 H -0.324(22) 0.3661(82) -0.0764(37)
H15 H -0.051(19) 0.4891(89) -0.311(33)
H16 H 0.048(18) 0.3974(72) -0.553(35)
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_WEGFIX01
_audit_creation_date 1995-07-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEGFIX01
_chemical_formula_sum 'C24 H38 N12 O11 V2'
_chemical_formula_moiety
;
C24 H34 N12 O9 V2,2(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 33
_journal_year 1994
_journal_page_first 6116
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.S.Czernuszewicz"
"Qing Yan"
"M.R.Bond"
"C.J.Carrano"
_chemical_name_systematic
;
(μ₂-Oxo)-tetrakis(l-histidine)-di-vanadium(iii) dihydrate
;
_cell_volume   1676.966
_exptl_crystal_density_diffrn 1.522
_exptl_special_details
;
Two strong intramolecular bonds are formed

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
One of the water molecules was found with four-fold disorder and site 
occupancy factors were refined for O2W and O3W as 0.260 and 0.240 
respectively.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0399
_refine_ls_wR_factor_gt 0.0399
loop_
_citation_database_id_CSD
_citation_special_details
WEGFIX "is reinterpreted by this entry"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 14.583
_cell_length_b 14.024
_cell_length_c 10.659
_cell_angle_alpha 90
_cell_angle_beta 129.71
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
V 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.1420(1) 0.9110(2) 0.1902(1)
O1 O 0.00000 0.93990 0.00000
N1 N 0.1713(2) 0.8077(3) 0.0658(3)
N2 N 0.2526(3) 1.0084(3) 0.1917(3)
N3 N 0.3843(3) 1.1194(3) 0.2658(4)
N4 N 0.2995(3) 0.8566(3) 0.4312(3)
N5 N 0.1243(3) 1.0011(3) 0.3315(4)
N6 N 0.0626(3) 1.1209(3) 0.3926(4)
O2 O 0.4616(3) 0.8270(4) 0.1757(4)
O3 O 0.3976(3) 0.7575(3) 0.2936(3)
O4 O 0.0782(2) 0.7993(3) 0.2400(3)
O5 O 0.0877(3) 0.7347(3) 0.4390(4)
C1 C 0.3812(3) 0.8025(3) 0.1787(4)
C2 C 0.2527(3) 0.8258(3) 0.0302(4)
C3 C 0.2356(3) 0.9279(3) -0.0326(4)
C4 C 0.2857(3) 1.0019(3) 0.0950(4)
C5 C 0.3152(3) 1.0804(3) 0.2939(5)
C6 C 0.3664(4) 1.0711(4) 0.1413(6)
C7 C 0.1307(3) 0.7821(3) 0.3905(4)
C8 C 0.2546(3) 0.8251(3) 0.5154(4)
C9 C 0.2503(3) 0.9099(4) 0.6020(4)
C10 C 0.1711(3) 0.9908(3) 0.4931(4)
C11 C 0.0584(3) 1.0804(3) 0.2756(5)
C12 C 0.1333(3) 1.0655(4) 0.5309(5)
O6 O 0.00000 0.4482(6) 0.00000
O7? O 0.0516(17) 0.2257(9) 0.0514(21)
O8? O 0.5745(20) 0.1188(13) 0.0878(24)
H1 H 0.35400 0.90310 0.48880
H2 H 0.33360 0.80780 0.41950
H3 H 0.22400 0.88740 0.65930
H4 H 0.32980 0.93410 0.68170
H5 H 0.02640 1.17570 0.38320
H6 H 0.09920 0.79480 -0.03010
H7 H 0.19670 0.75370 0.12500
H8 H 0.31140 1.10060 0.37650
H9 H 0.15140 1.07650 0.63360
H10 H 0.30740 0.77760 0.59490
H11 H 0.27230 0.93360 -0.08160
H12 H 0.15190 0.93950 -0.11610
H13 H 0.43400 1.16910 0.32000
H14 H 0.23030 0.78340 -0.05600
H15 H 0.01390 1.10410 0.16630
H16 H 0.40370 1.08280 0.09440
H17 H -0.01740 0.41030 0.05400
V1A V -0.1420(1) 0.9110(2) -0.1902(1)
N1A N -0.1713(2) 0.8077(3) -0.0658(3)
N2A N -0.2526(3) 1.0084(3) -0.1917(3)
N4A N -0.2995(3) 0.8566(3) -0.4312(3)
N5A N -0.1243(3) 1.0011(3) -0.3315(4)
O4A O -0.0782(2) 0.7993(3) -0.2400(3)
C2A C -0.2527(3) 0.8258(3) -0.0302(4)
H6A H -0.09920 0.79480 0.03010
H7A H -0.19670 0.75370 -0.12500
C4A C -0.2857(3) 1.0019(3) -0.0950(4)
C5A C -0.3152(3) 1.0804(3) -0.2939(5)
C8A C -0.2546(3) 0.8251(3) -0.5154(4)
H1A H -0.35400 0.90310 -0.48880
H2A H -0.33360 0.80780 -0.41950
C10A C -0.1711(3) 0.9908(3) -0.4931(4)
C11A C -0.0584(3) 1.0804(3) -0.2756(5)
C7A C -0.1307(3) 0.7821(3) -0.3905(4)
C1A C -0.3812(3) 0.8025(3) -0.1787(4)
C3A C -0.2356(3) 0.9279(3) 0.0326(4)
H14A H -0.23030 0.78340 0.05600
C6A C -0.3664(4) 1.0711(4) -0.1413(6)
N3A N -0.3843(3) 1.1194(3) -0.2658(4)
H8A H -0.31140 1.10060 -0.37650
C9A C -0.2503(3) 0.9099(4) -0.6020(4)
H10A H -0.30740 0.77760 -0.59490
C12A C -0.1333(3) 1.0655(4) -0.5309(5)
N6A N -0.0626(3) 1.1209(3) -0.3926(4)
H15A H -0.01390 1.10410 -0.16630
O5A O -0.0877(3) 0.7347(3) -0.4390(4)
O2A O -0.4616(3) 0.8270(4) -0.1757(4)
O3A O -0.3976(3) 0.7575(3) -0.2936(3)
H11A H -0.27230 0.93360 0.08160
H12A H -0.15190 0.93950 0.11610
H16A H -0.40370 1.08280 -0.09440
H13A H -0.43400 1.16910 -0.32000
H3A H -0.22400 0.88740 -0.65930
H4A H -0.32980 0.93410 -0.68170
H9A H -0.15140 1.07650 -0.63360
H5A H -0.02640 1.17570 -0.38320
H17A H 0.01740 0.41030 -0.05400
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_WEGFIX
_audit_creation_date 1994-07-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEGFIX
_database_code_depnum_ccdc_archive 'CCDC 1291393'
_chemical_formula_sum 'C24 H36 N12 O11 V2'
_chemical_formula_moiety
;
C24 H32 N12 O9 V2,2(H2 O1)
;
_journal_coden_Cambridge 241
_journal_year 1993
_journal_page_first 1731
_journal_name_full 'Chem.Lett. '
loop_
_publ_author_name
"K.Kanamori"
"M.Teraoka"
"H.Maeda"
"K.Okamoto"
_chemical_name_systematic
;
bis(L-Histidinato-O,N,N')-bis(L-histidinato-N,N')-(μ₂-oxo)-di-vanadium(iii)
 dihydrate
;
_cell_volume    834.187
_exptl_crystal_density_diffrn 1.53
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The water molecules are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
loop_
_citation_database_id_CSD
_citation_special_details
WEGFIX01 "is a reinterpretation of this cif"
WEGFIX02 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 10.100(1)
_cell_length_b 10.100(1)
_cell_length_c 10.646(1)
_cell_angle_alpha 62.54(1)
_cell_angle_beta 62.52(1)
_cell_angle_gamma 87.68(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
V 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.30000 0.50000 0.30000
V2 V 0.01382(7) 0.21379(8) 0.68028(7)
O1 O 0.1857(3) 0.3279(3) 0.4901(3)
O2 O 0.1241(3) 0.5472(4) 0.2498(3)
O3 O 0.0680(4) 0.6211(5) 0.0506(4)
O4 O 0.4003(4) 0.9087(3) 0.1969(4)
O5 O 0.5306(5) 0.9043(5) 0.3166(5)
O6 O -0.0334(4) 0.3895(3) 0.7305(3)
O7 O -0.1072(5) 0.4458(4) 0.9296(4)
O8 O -0.3949(3) 0.1136(4) 0.7833(4)
O9 O -0.3905(4) -0.0165(5) 0.6630(5)
N1 N 0.4028(4) 0.7118(4) 0.0587(4)
N2 N 0.3735(4) 0.3925(4) 0.1570(4)
N3 N 0.4300(4) 0.2089(4) 0.0967(4)
N4 N 0.2235(4) 0.6326(4) 0.4238(4)
N5 N 0.5072(4) 0.5124(4) 0.2978(4)
N6 N 0.7521(4) 0.5360(5) 0.2214(5)
N7 N -0.1977(4) 0.1113(4) 0.9215(4)
N8 N 0.1218(4) 0.1402(4) 0.8228(4)
N9 N 0.3048(4) 0.0840(4) 0.8832(4)
N10 N -0.1187(4) 0.2903(4) 0.5564(4)
N11 N 0.0015(4) 0.0066(4) 0.6819(4)
N12 N -0.0225(5) -0.2383(4) 0.7588(5)
C1 C 0.1577(4) 0.6177(5) 0.1000(5)
C2 C 0.3265(5) 0.6992(4) -0.0261(4)
C3 C 0.4079(6) 0.6090(5) -0.1134(5)
C4 C 0.4087(5) 0.4494(4) -0.0042(4)
C5 C 0.3864(5) 0.2468(4) 0.2141(5)
C6 C 0.4454(5) 0.3364(5) -0.0426(5)
C7 C 0.4282(5) 0.8481(4) 0.3114(5)
C8 C 0.3222(5) 0.6941(4) 0.4619(4)
C9 C 0.4075(5) 0.5755(5) 0.5252(5)
C10 C 0.5319(5) 0.5513(5) 0.3964(5)
C11 C 0.6422(5) 0.5038(5) 0.1943(6)
C12 C 0.6853(5) 0.5655(6) 0.3474(6)
C13 C -0.1038(5) 0.3563(4) 0.8801(5)
C14 C -0.1858(4) 0.1873(5) 1.0059(4)
C15 C -0.0955(5) 0.1058(6) 1.0936(5)
C16 C 0.0642(4) 0.1048(5) 0.9843(4)
C17 C 0.2673(4) 0.1277(5) 0.7660(5)
C18 C 0.1773(5) 0.0685(5) 1.0227(5)
C19 C -0.3349(4) 0.0853(5) 0.6697(5)
C20 C -0.1803(4) 0.1916(5) 0.5182(4)
C21 C -0.0618(5) 0.1060(5) 0.4555(5)
C22 C -0.0375(5) -0.0179(5) 0.5841(5)
C23 C 0.0099(5) -0.1284(5) 0.7855(6)
C24 C -0.0513(6) -0.1715(5) 0.6327(6)
O10 O 0.418(2) 0.981(2) 0.550(2)
O11? O -0.3107(7) 0.8247(7) 0.4905(6)
O12? O 0.536(2) 0.100(2) 0.429(2)
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_WEGTUX
_audit_creation_date 1994-07-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEGTUX
_chemical_formula_sum 'C48 H108 Cl2 N3 O62 W18'
_chemical_formula_moiety
;
3(C16 H36 N1 1+),Cl2 O62 W18 3-
;
_journal_coden_Cambridge 186
_journal_year 1993
_journal_page_first 3633
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"Si-San Zhu"
"Bin Yue"
"Xiao-Qun Shi"
"Yi-Dong Gu"
"Jie Liu"
"Min-Qing Chen"
"Yue-Fang Huang"
_chemical_name_systematic
;
tris(Tetra-n-butylammonium) octadecatungstoperchlorate
;
_cell_volume   2762.702
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 3.065
_exptl_special_details
;
Turned increasingly dark blue on exposure to air implying irreversible 
reduction of W(vi) to W(v)
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
loop_
_citation_database_id_CSD
_citation_special_details
WEGTUX02 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 15.676(3)
_cell_length_b 16.315(4)
_cell_length_c 15.062(2)
_cell_angle_alpha 62.26(1)
_cell_angle_beta 121.35(2)
_cell_angle_gamma 118.74(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
N 0.68
O 0.68
W 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 1.09200 0.48500 0.78200
W2 W 0.9719(1) 0.4917(1) 0.9128(1)
W3 W 1.2320(1) 0.5002(1) 1.0433(1)
W4 W 1.0187(1) 0.6965(1) 0.5557(1)
W5 W 0.8985(1) 0.7048(1) 0.6890(1)
W6 W 1.0465(1) 0.7196(1) 0.9713(1)
W7 W 1.3070(1) 0.7271(1) 1.1025(1)
W8 W 1.4361(1) 0.7200(1) 0.9600(1)
W9 W 1.2968(1) 0.7033(1) 0.6972(1)
W10 W 1.1030(1) 0.9693(1) 0.4519(1)
W11 W 0.9811(1) 0.9770(1) 0.5825(1)
W12 W 1.1299(1) 0.9917(1) 0.8650(1)
W13 W 1.3916(1) 0.9999(1) 0.9985(1)
W14 W 1.5216(1) 0.9931(1) 0.8571(1)
W15 W 1.3817(1) 0.9766(1) 0.5941(1)
W16 W 1.3143(1) 1.1966(1) 0.5107(1)
W17 W 1.1929(1) 1.2047(1) 0.6410(1)
W18 W 1.4513(1) 1.2120(1) 0.7720(1)
Cl1 Cl 1.1692(6) 0.7094(7) 0.8314(7)
Cl2 Cl 1.2554(7) 0.9876(7) 0.7240(7)
O1 O 1.065(2) 0.393(2) 0.735(2)
O2 O 0.988(2) 0.437(2) 0.835(2)
O3 O 1.179(2) 0.447(2) 0.930(2)
O4 O 1.136(2) 0.601(2) 0.871(2)
O5 O 1.027(2) 0.574(2) 0.658(2)
O6 O 1.218(2) 0.579(2) 0.757(2)
O7 O 0.874(2) 0.403(2) 0.954(2)
O8 O 0.916(2) 0.582(2) 0.780(2)
O9 O 1.093(2) 0.452(2) 1.032(2)
O10 O 1.015(2) 0.587(2) 0.976(2)
O11 O 1.292(3) 0.414(2) 1.161(3)
O12 O 1.346(2) 0.590(2) 0.997(2)
O13 O 1.261(2) 0.596(2) 1.099(2)
O14 O 0.960(2) 0.662(2) 0.439(2)
O15 O 0.904(2) 0.682(2) 0.579(2)
O16 O 1.165(2) 0.719(1) 0.594(2)
O17 O 1.086(2) 0.735(1) 0.726(2)
O18 O 1.047(2) 0.833(2) 0.498(2)
O19 O 0.777(2) 0.686(2) 0.652(2)
O20 O 0.961(2) 0.735(2) 0.819(2)
O21 O 0.941(2) 0.840(2) 0.618(2)
O22 O 0.970(2) 0.701(2) 1.031(2)
O23 O 1.176(2) 0.714(1) 1.091(2)
O24 O 1.182(2) 0.744(1) 0.910(2)
O25 O 1.106(2) 0.856(2) 0.936(2)
O26 O 1.384(2) 0.715(2) 1.237(2)
O27 O 1.403(2) 0.749(1) 1.042(2)
O28 O 1.341(2) 0.866(2) 1.056(2)
O29 O 1.559(2) 0.706(1) 1.046(2)
O30 O 1.415(2) 0.702(1) 0.835(2)
O31 O 1.267(2) 0.740(1) 0.819(2)
O32 O 1.487(2) 0.855(1) 0.897(2)
O33 O 1.338(2) 0.678(2) 0.631(2)
O34 O 1.362(2) 0.843(1) 0.658(2)
O35 O 1.064(2) 0.987(2) 0.318(2)
O36 O 1.236(2) 0.954(2) 0.504(2)
O37 O 0.999(2) 0.990(2) 0.460(2)
O38 O 1.154(2) 0.953(2) 0.643(2)
O39 O 1.187(2) 1.099(2) 0.455(2)
O40 O 0.869(2) 0.999(2) 0.526(2)
O41 O 1.033(2) 0.962(2) 0.733(2)
O42 O 1.077(2) 1.109(2) 0.577(2)
O43 O 1.070(2) 1.020(2) 0.907(2)
O44 O 1.271(2) 1.013(2) 0.977(2)
O45 O 1.247(1) 0.960(1) 0.825(1)
O46 O 1.183(2) 1.120(2) 0.772(2)
O47 O 1.481(2) 1.026(2) 1.115(2)
O48 O 1.476(2) 0.974(2) 0.959(2)
O49 O 1.424(2) 1.127(2) 0.892(2)
O50 O 1.655(2) 1.017(2) 0.926(2)
O51 O 1.336(1) 0.960(1) 0.736(1)
O52 O 1.507(2) 0.997(2) 0.721(2)
O53 O 1.510(2) 1.118(2) 0.798(2)
O54 O 1.434(2) 0.994(2) 0.508(2)
O55 O 1.381(2) 1.105(2) 0.553(2)
O56 O 1.335(2) 1.275(2) 0.393(2)
O57 O 1.291(2) 1.100(2) 0.680(2)
O58 O 1.232(2) 1.246(2) 0.519(2)
O59 O 1.436(2) 1.255(2) 0.627(2)
O60 O 1.147(2) 1.294(2) 0.608(2)
O61 O 1.347(2) 1.261(2) 0.726(2)
O62 O 1.562(2) 1.304(2) 0.819(2)
N1 N 0.707(4) 0.846(3) 0.769(3)
N2 N 0.610(2) 0.543(2) 0.401(2)
N3 N 0.289(3) 0.150(2) 0.153(3)
C1 C 0.698(3) 0.843(3) 0.868(3)
C2 C 0.813(5) 0.840(4) 0.980(5)
C3 C 0.805(7) 0.850(6) 1.052(7)
C4 C 0.900(6) 0.843(6) 1.166(6)
C5 C 0.607(4) 0.843(3) 0.686(4)
C6 C 0.610(6) 0.835(5) 0.584(6)
C7 C 0.516(6) 0.846(5) 0.498(6)
C8 C 0.526(6) 0.878(5) 0.382(6)
C9 C 0.798(5) 0.936(4) 0.754(5)
C10 C 0.797(5) 1.039(4) 0.721(5)
C11 C 0.883(7) 1.122(6) 0.667(7)
C12 C 0.915(7) 1.202(7) 0.655(7)
C13 C 0.733(5) 0.763(5) 0.797(5)
C14 C 0.667(5) 0.658(5) 0.844(5)
C15 C 0.670(6) 0.553(6) 0.842(6)
C16 C 0.693(9) 0.492(8) 0.928(9)
C17 C 0.506(4) 0.523(3) 0.399(4)
C18 C 0.508(4) 0.539(4) 0.497(4)
C19 C 0.383(5) 0.503(4) 0.460(5)
C20 C 0.388(9) 0.531(8) 0.536(9)
C21 C 0.684(3) 0.497(3) 0.500(3)
C22 C 0.639(4) 0.391(3) 0.518(4)
C23 C 0.721(5) 0.347(4) 0.641(5)
C24 C 0.688(5) 0.243(5) 0.662(5)
C25 C 0.589(4) 0.520(3) 0.306(4)
C26 C 0.681(4) 0.529(4) 0.292(5)
C27 C 0.635(7) 0.496(6) 0.197(7)
C28 C 0.708(7) 0.497(6) 0.167(7)
C29 C 0.678(4) 0.647(4) 0.396(4)
C30 C 0.644(3) 0.734(3) 0.298(3)
C31 C 0.717(5) 0.830(5) 0.304(5)
C32 C 0.670(6) 0.904(5) 0.222(6)
C33 C 0.217(4) 0.176(4) 0.166(4)
C34 C 0.099(4) 0.155(4) 0.059(4)
C35 C 0.033(6) 0.187(6) 0.076(6)
C36 C -0.046(8) 0.184(8) 0.005(8)
C37 C 0.310(3) 0.195(3) 0.054(3)
C38 C 0.352(4) 0.302(4) 0.037(4)
C39 C 0.349(5) 0.343(5) -0.086(5)
C40 C 0.399(6) 0.440(6) -0.107(6)
C41 C 0.261(4) 0.051(4) 0.162(4)
C42 C 0.231(4) -0.033(4) 0.249(4)
C43 C 0.192(4) -0.137(4) 0.238(4)
C44 C 0.175(6) -0.194(6) 0.331(6)
C45 C 0.393(3) 0.172(3) 0.254(3)
C46 C 0.474(5) 0.154(4) 0.255(5)
C47 C 0.576(9) 0.193(8) 0.354(9)
C48 C 0.642(9) 0.173(8) 0.341(9)
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_YAFZAG
_audit_creation_date 1993-05-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YAFZAG
_database_code_depnum_ccdc_archive 'CCDC 1298654'
_chemical_formula_sum 'C16 H12 N4 S6'
_chemical_formula_moiety
;
C6 H4 S4,C10 H8 N4 S2
;
_journal_coden_Cambridge 7
_journal_volume 65
_journal_year 1992
_journal_page_first 1460
_journal_name_full 'Bull.Chem.Soc.Jpn. '
loop_
_publ_author_name
"T.Mori"
"H.Inokuchi"
_chemical_name_systematic
;
Tetrathiafulvalene 2,5-bis(methylthio)-p-benzoquinone bis(N-cyanoimine)
;
_cell_volume    913.271
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.647
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.052
_refine_ls_wR_factor_gt 0.052
loop_
_citation_database_id_CSD
_citation_special_details
YAFZAG01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 15.447(3)
_cell_length_b 15.774(3)
_cell_length_c 3.834(2)
_cell_angle_alpha 96.96(3)
_cell_angle_beta 97.14(3)
_cell_angle_gamma 82.24(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.3740(2) 0.0650(2) 0.2916(8)
S2 S 0.5497(2) 0.1183(2) 0.4229(8)
C1 C 0.4832(6) 0.0389(6) 0.4394(27)
C2 C 0.3849(7) 0.1680(7) 0.2049(31)
C3 C 0.4651(7) 0.1914(7) 0.264(3)
H1 H 0.327(7) 0.194(7) 0.233(26)
H2 H 0.459(7) 0.233(6) 0.337(26)
S3 S 0.8741(2) 0.5649(2) 0.6467(8)
S4 S 1.0499(2) 0.6181(2) 0.7450(8)
C4 C 0.9830(7) 0.5386(6) 0.5829(26)
C5 C 0.8851(7) 0.6673(7) 0.8448(30)
C6 C 0.9661(7) 0.6901(7) 0.8839(31)
H3 H 0.827(7) 0.692(6) 0.958(25)
H4 H 0.970(7) 0.733(6) 0.999(25)
S5 S 0.8693(2) 0.1621(2) 0.2485(7)
C7 C 0.7622(7) 0.1387(7) 0.0453(29)
C8 C 0.9363(6) 0.0708(6) 0.1050(25)
C9 C 0.9125(6) 0.0056(6) -0.1448(26)
C10 C 1.0294(6) 0.0673(6) 0.2529(23)
C11 C 1.1330(7) 0.1305(7) 0.6438(26)
N1 N 1.0497(5) 0.1318(5) 0.4926(21)
N2 N 1.2022(6) 0.1365(5) 0.7899(25)
H5 H 0.717(7) 0.185(7) 0.149(25)
H6 H 0.751(7) 0.082(7) 0.110(26)
H7 H 0.755(7) 0.124(7) -0.206(26)
H8 H 0.849(7) 0.001(6) -0.249(25)
S6 S 0.6309(2) 0.3376(2) 0.7175(7)
C12 C 0.7380(7) 0.3629(7) 0.6389(26)
C13 C 0.5621(6) 0.4298(6) 0.5951(24)
C14 C 0.5897(6) 0.4944(6) 0.4384(24)
C15 C 0.4715(6) 0.4339(6) 0.6583(24)
C16 C 0.3669(7) 0.3694(6) 0.8790(26)
N3 N 0.4499(5) 0.3683(5) 0.8137(20)
N4 N 0.2991(6) 0.3644(7) 0.9564(27)
H9 H 0.786(7) 0.317(7) 0.691(26)
H10 H 0.762(7) 0.426(7) 0.814(25)
H11 H 0.654(7) 0.486(6) 0.358(25)
H12? H 0.701(7) 0.346(6) 0.692(26)
C1A C 0.5168(6) -0.0389(6) 0.5606(27)
S1A S 0.6260(2) -0.0650(2) 0.7084(8)
S2A S 0.4503(2) -0.1183(2) 0.5771(8)
C2A C 0.6151(7) -0.1680(7) 0.7951(31)
C3A C 0.5349(7) -0.1914(7) 0.736(3)
H1A H 0.673(7) -0.194(7) 0.767(26)
H2A H 0.541(7) -0.233(6) 0.663(26)
C4A C 1.0170(7) 0.4614(6) 0.4171(26)
S3A S 1.1259(2) 0.4351(2) 0.3533(8)
S4A S 0.9501(2) 0.3819(2) 0.2550(8)
C5A C 1.1149(7) 0.3327(7) 0.1552(30)
C6A C 1.0339(7) 0.3099(7) 0.1161(31)
H3A H 1.173(7) 0.308(6) 0.042(25)
H4A H 1.030(7) 0.267(6) 0.001(25)
C10A C 0.9706(6) -0.0673(6) -0.2529(23)
C9A C 1.0875(6) -0.0056(6) 0.1448(26)
C8A C 1.0637(6) -0.0708(6) -0.1050(25)
N1A N 0.9503(5) -0.1318(5) -0.4926(21)
H8A H 1.151(7) -0.001(6) 0.249(25)
S5A S 1.1307(2) -0.1621(2) -0.2485(7)
C11A C 0.8670(7) -0.1305(7) -0.6438(26)
C7A C 1.2378(7) -0.1387(7) -0.0453(29)
N2A N 0.7978(6) -0.1365(5) -0.7899(25)
H5A H 1.283(7) -0.185(7) -0.149(25)
H6A H 1.249(7) -0.082(7) -0.110(26)
H7A H 1.245(7) -0.124(7) 0.206(26)
C15A C 0.5285(6) 0.5661(6) 0.3417(24)
C14A C 0.4103(6) 0.5056(6) 0.5616(24)
C13A C 0.4379(6) 0.5702(6) 0.4049(24)
N3A N 0.5501(5) 0.6317(5) 0.1863(20)
H11A H 0.346(7) 0.514(6) 0.642(25)
S6A S 0.3691(2) 0.6624(2) 0.2825(7)
C16A C 0.6331(7) 0.6306(6) 0.1210(26)
C12A C 0.2620(7) 0.6371(7) 0.3611(26)
N4A N 0.7009(6) 0.6356(7) 0.0436(27)
H9A H 0.214(7) 0.683(7) 0.309(26)
H10A H 0.238(7) 0.574(7) 0.186(25)
#END

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_YAVNIS
_audit_creation_date 1994-07-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YAVNIS
_database_code_depnum_ccdc_archive 'CCDC 1299980'
_chemical_formula_sum 'C44 H26 N4 O4'
_chemical_formula_moiety
;
C32 H22 O4,C12 H4 N4
;
_journal_coden_Cambridge 1094
_journal_volume 4
_journal_year 1993
_journal_page_first 53
_journal_name_full 'Struct.Chem. '
loop_
_publ_author_name
"B.F.Plummer"
"W.G.Reese"
"W.H.Watson"
"M.Krawiec"
_chemical_name_systematic
;
7,14-Dicarbonylethoxyacenaphth(1,2-k)fluoranthene tetracyanoquinodimethane
;
_cell_volume    832.319
_exptl_crystal_colour 'blue black'
_exptl_crystal_density_diffrn 1.35
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0335
_refine_ls_wR_factor_gt 0.0335
loop_
_citation_database_id_CSD
_citation_special_details
YAVNIS01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
_cell_length_a 7.146(3)
_cell_length_b 10.839(7)
_cell_length_c 10.840(7)
_cell_angle_alpha 90.36(5)
_cell_angle_beta 95.29(4)
_cell_angle_gamma 95.34
_cell_formula_units_Z 1
#END
