scripts/cif_molecule: tests/cases/cif_molecule_056.inp data_2238212: WARNING, atoms "H14B_2_554" and "O5'_2_555" are too close (distance = 0.6787) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_056.inp data_2238212: WARNING, atoms "O5'_2_554" and "H14B_2_555" are too close (distance = 0.6787) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_056.inp data_2238212: WARNING, atoms "H14C_2_554" and "O5_2_555" are too close (distance = 0.6802) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_056.inp data_2238212: WARNING, atoms "O5_2_554" and "H14C_2_555" are too close (distance = 0.6802) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_056.inp data_2238212: WARNING, atoms "H14B" and "O5'" are too close (distance = 0.6787) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_056.inp data_2238212: WARNING, 6 pair(s) of atoms are too close to each other and are considered as bumps.
data_2238212_molecule_0
loop_
_publ_author_name
'Zhang, Xiulan'
'Xie, Bin'
'Zou, Like'
'Wang, Jun'
'Lin, Xiao'
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium
 bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)zincate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m368
_journal_page_last               m369
_journal_volume                  69
_journal_year                    2013
_[local]_cod_src_chemical_formula_iupac '(C16 H38 N2 O6) [Zn (C3 S5)2]'
_[local]_cod_src_chemical_formula_moiety 'C16 H38 N2 O6 2+, C6 S10 Zn 2-'
_[local]_cod_src_chemical_formula_sum 'C22 H38 N2 O6 S10 Zn'
_cell_angle_alpha                69.803(5)
_cell_angle_beta                 84.566(5)
_cell_angle_gamma                76.909(6)
_cell_length_a                   9.051(5)
_cell_length_b                   13.142(7)
_cell_length_c                   15.321(8)
_cell_measurement_temperature    296(2)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.555
_[local]_cod_src_refine_ls_R_factor_all 0.0427
_[local]_cod_src_refine_ls_R_factor_gt 0.0348
_[local]_cod_src_refine_ls_wR_factor_gt 0.0933
_[local]_cod_src_refine_ls_wR_factor_ref 0.0981
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C44 H76 N4 O12 S20 Zn2'
_cod_data_source_file            cif_molecule_056.inp
_cod_data_source_block           2238212
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_calc_flag
C4 C 0.378500 0.357880 0.321910 0.0270(5) 1 . . d
C5 C 0.416300 0.422410 0.365490 0.0274(5) 1 . . d
C6 C 0.118100 0.464800 0.368860 0.0304(5) 1 . . d
C7 C 0.078500 0.644600 0.090800 0.0781(12) 1 E 1 d
C8 C 0.217300 0.625700 0.146400 0.0472(7) 1 . . d
C9 C 0.463300 0.514800 0.041600 0.0559(8) 1 . . d
H4 H 0.774500 0.702400 0.171100 0.144 0.701(9) B 1 d
H5 H 0.066900 0.812600 0.145500 0.112 0.671(8) D 1 d
N2 N 0.344700 0.681770 0.093570 0.0369(5) 1 . . d
O1 O 0.841100 0.011100 0.132990 0.0738(8) 1 . . d
O4 O 0.695000 0.690100 0.199100 0.096(2) 0.701(9) A 1 d
O5 O 0.109100 0.848600 0.165700 0.0746(16) 0.671(8) C 1 d
S4 S 0.865270 0.382730 0.164230 0.03975(16) 1 . . d
S5 S 0.911800 0.162050 0.371400 0.03560(14) 1 . . d
S6 S 0.600630 0.431020 0.384270 0.03266(14) 1 . . d
S7 S 0.499640 0.272020 0.269310 0.03467(14) 1 . . d
S8 S 0.183790 0.365280 0.316830 0.03174(13) 1 . . d
S9 S 0.263760 0.505000 0.405450 0.03092(13) 1 . . d
C10 C 0.404200 0.639800 0.013080 0.0424(6) 1 . . d
C11 C 0.467300 0.652600 0.164400 0.0528(8) 1 . . d
C12 C 0.613500 0.688800 0.127600 0.0924(16) 1 A 1 d
C13 C 0.287500 0.806700 0.050700 0.0485(7) 1 . . d
C14 C 0.239200 0.869900 0.117500 0.0687(10) 1 C 1 d
C20 C 0.814700 0.004000 0.227510 0.0460(7) 1 . . d
H7A H 0.106800 0.657700 0.025800 0.094 0.566(7) F 1 calc
H7B H 0.034200 0.579300 0.113100 0.094 0.566(7) F 1 calc
H8A H 0.257500 0.546600 0.171300 0.057 1 E 1 calc
H8B H 0.186100 0.651600 0.198700 0.057 1 E 1 calc
H9A H 0.536700 0.491300 0.090500 0.067 1 . . calc
H9B H 0.380100 0.476900 0.065400 0.067 1 . . calc
Zn1 Zn 0.722600 0.315600 0.299890 0.03324(9) 1 . . d
H11A H 0.426800 0.685200 0.211800 0.063 1 A 1 calc
H11B H 0.489800 0.572800 0.194300 0.063 1 A 1 calc
H12A H 0.673400 0.638400 0.097800 0.111 0.701(9) B 1 calc
H12B H 0.592000 0.762300 0.081400 0.111 0.701(9) B 1 calc
H13A H 0.367200 0.837500 0.010300 0.058 1 C 1 calc
H13B H 0.202000 0.819400 0.011900 0.058 1 C 1 calc
H14A H 0.319800 0.851200 0.161300 0.082 0.671(8) D 1 calc
H14B H 0.224600 0.948700 0.083100 0.082 0.671(8) D 1 calc
H18A H 0.647000 0.034100 0.368800 0.036 1 . . calc
H20A H 0.737900 0.066800 0.232200 0.055 1 . . calc
H20B H 0.907200 0.004000 0.254700 0.055 1 . . calc
C1_1_655 C 1.272100 0.136700 0.172500 0.0407(6) 1 . . d
C1_2_344 C -1.272100 -0.136700 -0.172500 0.0407(6) 1 . . d
C2_1_655 C 1.031200 0.180400 0.273780 0.0298(5) 1 . . d
C2_2_344 C -1.031200 -0.180400 -0.273780 0.0298(5) 1 . . d
C3_1_655 C 1.013400 0.266600 0.192720 0.0316(5) 1 . . d
C3_2_344 C -1.013400 -0.266600 -0.192720 0.0316(5) 1 . . d
C4_2_444 C -0.378500 -0.357880 -0.321910 0.0270(5) 1 . . d
C5_2_444 C -0.416300 -0.422410 -0.365490 0.0274(5) 1 . . d
C6_2_444 C -0.118100 -0.464800 -0.368860 0.0304(5) 1 . . d
C7_2_554 C 0.921500 0.355400 -0.090800 0.0781(12) 1 E 1 d
C8_2_554 C 0.782700 0.374300 -0.146400 0.0472(7) 1 . . d
C9_2_554 C 0.536700 0.485200 -0.041600 0.0559(8) 1 . . d
H1_1_545 H 0.925400 -0.025500 0.127200 0.111 1 . . calc
H1_2_555 H 0.074600 0.025500 0.872800 0.111 1 . . calc
H2_1_645 H 1.075300 -0.177400 0.297200 0.086 1 . . calc
H2_2_455 H -0.075300 0.177400 0.702800 0.086 1 . . calc
H3_1_545 H 0.316600 -0.175800 0.399400 0.078 1 . . d
H3_2_555 H 0.683400 0.175800 0.600600 0.078 1 . . d
H4_2_554 H 0.225500 0.297600 -0.171100 0.144 0.701(9) B 1 d
H5_2_554 H 0.933100 0.187400 -0.145500 0.112 0.671(8) D 1 d
H6_1_455 H -0.057700 0.776500 0.048500 0.198 0.566(7) F 1 calc
H6_2_654 H 1.057700 0.223500 -0.048500 0.198 0.566(7) F 1 calc
N1_1_545 N 0.727500 -0.129450 0.381460 0.0259(4) 1 . . d
N1_2_555 N 0.272500 0.129450 0.618540 0.0259(4) 1 . . d
N2_2_554 N 0.655300 0.318230 -0.093570 0.0369(5) 1 . . d
O1_2_545 O 0.158900 -0.011100 0.867010 0.0738(8) 1 . . d
O2_1_645 O 1.104800 -0.178900 0.346680 0.0574(6) 1 . . d
O2_2_455 O -0.104800 0.178900 0.653320 0.0574(6) 1 . . d
O3_1_545 O 0.390500 -0.202450 0.433130 0.0518(5) 1 . . d
O3_2_555 O 0.609500 0.202450 0.566870 0.0518(5) 1 . . d
O4_2_554 O 0.305000 0.309900 -0.199100 0.096(2) 0.701(9) A 1 d
O5_2_554 O 0.890900 0.151400 -0.165700 0.0746(16) 0.671(8) C 1 d
O6_1_455 O -0.026600 0.735300 0.100000 0.132(3) 0.566(7) E 1 d
O6_2_654 O 1.026600 0.264700 -0.100000 0.132(3) 0.566(7) E 1 d
S1_1_655 S 1.435280 0.077810 0.133310 0.0595(2) 1 . . d
S1_2_344 S -1.435280 -0.077810 -0.133310 0.0595(2) 1 . . d
S2_1_655 S 1.160790 0.260920 0.110980 0.04481(17) 1 . . d
S2_2_344 S -1.160790 -0.260920 -0.110980 0.04481(17) 1 . . d
S3_1_655 S 1.197120 0.078880 0.280400 0.04110(16) 1 . . d
S3_2_344 S -1.197120 -0.078880 -0.280400 0.04110(16) 1 . . d
S4_2_444 S -0.865270 -0.382730 -0.164230 0.03975(16) 1 . . d
S5_2_444 S -0.911800 -0.162050 -0.371400 0.03560(14) 1 . . d
S6_2_444 S -0.600630 -0.431020 -0.384270 0.03266(14) 1 . . d
S7_2_444 S -0.499640 -0.272020 -0.269310 0.03467(14) 1 . . d
S8_2_444 S -0.183790 -0.365280 -0.316830 0.03174(13) 1 . . d
S9_2_444 S -0.263760 -0.505000 -0.405450 0.03092(13) 1 . . d
C10_2_554 C 0.595800 0.360200 -0.013080 0.0424(6) 1 . . d
C11_2_554 C 0.532700 0.347400 -0.164400 0.0528(8) 1 . . d
C12_2_554 C 0.386500 0.311200 -0.127600 0.0924(16) 1 A 1 d
C13_2_554 C 0.712500 0.193300 -0.050700 0.0485(7) 1 . . d
C14_2_554 C 0.760800 0.130100 -0.117500 0.0687(10) 1 C 1 d
C15_1_545 C 0.518900 -0.237300 0.381500 0.0452(7) 1 . . d
C15_2_555 C 0.481100 0.237300 0.618500 0.0452(7) 1 . . d
C16_1_545 C 0.669700 -0.237330 0.416880 0.0325(5) 1 . . d
C16_2_555 C 0.330300 0.237330 0.583120 0.0325(5) 1 . . d
C17_1_545 C 0.566500 -0.046100 0.497750 0.0374(6) 1 . . d
C17_2_555 C 0.433500 0.046100 0.502250 0.0374(6) 1 . . d
C18_1_545 C 0.608900 -0.033500 0.396760 0.0303(5) 1 . . d
C18_2_555 C 0.391100 0.033500 0.603240 0.0303(5) 1 . . d
C19_1_545 C 0.761200 -0.103400 0.278040 0.0332(5) 1 . . d
C19_2_555 C 0.238800 0.103400 0.721960 0.0332(5) 1 . . d
C20_2_545 C 0.185300 -0.004000 0.772490 0.0460(7) 1 . . d
C21_1_545 C 0.869400 -0.145700 0.435140 0.0307(5) 1 . . d
C21_2_555 C 0.130600 0.145700 0.564860 0.0307(5) 1 . . d
C22_1_645 C 1.008700 -0.228000 0.420090 0.0362(5) 1 . . d
C22_2_455 C -0.008700 0.228000 0.579910 0.0362(5) 1 . . d
H7A_2_554 H 0.893200 0.342300 -0.025800 0.094 0.566(7) F 1 calc
H7B_2_554 H 0.965800 0.420700 -0.113100 0.094 0.566(7) F 1 calc
H8A_2_554 H 0.742500 0.453400 -0.171300 0.057 1 E 1 calc
H8B_2_554 H 0.813900 0.348400 -0.198700 0.057 1 E 1 calc
H9A_2_554 H 0.463300 0.508700 -0.090500 0.067 1 . . calc
H9B_2_554 H 0.619900 0.523100 -0.065400 0.067 1 . . calc
S10_1_455 S -0.065040 0.512760 0.381680 0.04485(18) 1 . . d
S10_2_544 S 0.065040 -0.512760 -0.381680 0.04485(18) 1 . . d
Zn1_2_444 Zn -0.722600 -0.315600 -0.299890 0.03324(9) 1 . . d
H10A_1_554 H 0.323200 0.660700 -0.030900 0.051 1 . . calc
H10A_2_555 H 0.676800 0.339300 0.030900 0.051 1 . . calc
H10B_1_554 H 0.485400 0.676500 -0.018700 0.051 1 . . calc
H10B_2_555 H 0.514600 0.323500 0.018700 0.051 1 . . calc
H11A_2_554 H 0.573200 0.314800 -0.211800 0.063 1 A 1 calc
H11B_2_554 H 0.510200 0.427200 -0.194300 0.063 1 A 1 calc
H12A_2_554 H 0.326600 0.361600 -0.097800 0.111 0.701(9) B 1 calc
H12B_2_554 H 0.408000 0.237700 -0.081400 0.111 0.701(9) B 1 calc
H13A_2_554 H 0.632800 0.162500 -0.010300 0.058 1 C 1 calc
H13B_2_554 H 0.798000 0.180600 -0.011900 0.058 1 C 1 calc
H14A_2_554 H 0.680200 0.148800 -0.161300 0.082 0.671(8) D 1 calc
H14B_2_554 H 0.775400 0.051300 -0.083100 0.082 0.671(8) D 1 calc
H15A_1_545 H 0.509200 -0.188800 0.317200 0.054 1 . . calc
H15A_2_555 H 0.490800 0.188800 0.682800 0.054 1 . . calc
H15B_1_545 H 0.519000 -0.311600 0.382700 0.054 1 . . calc
H15B_2_555 H 0.481000 0.311600 0.617300 0.054 1 . . calc
H16A_1_545 H 0.746000 -0.293800 0.401500 0.039 1 . . calc
H16A_2_555 H 0.254000 0.293800 0.598500 0.039 1 . . calc
H16B_1_545 H 0.662300 -0.259700 0.484200 0.039 1 . . calc
H16B_2_555 H 0.337700 0.259700 0.515800 0.039 1 . . calc
H17A_1_545 H 0.539300 -0.117400 0.529000 0.045 1 . . calc
H17A_2_555 H 0.460700 0.117400 0.471000 0.045 1 . . calc
H17B_1_545 H 0.652500 -0.042800 0.529200 0.045 1 . . calc
H17B_2_555 H 0.347500 0.042800 0.470800 0.045 1 . . calc
H18A_2_545 H 0.353000 -0.034100 0.631200 0.036 1 . . calc
H18B_1_545 H 0.517700 -0.025200 0.364200 0.036 1 . . calc
H18B_2_555 H 0.482300 0.025200 0.635800 0.036 1 . . calc
H19A_1_545 H 0.670000 -0.101300 0.248400 0.040 1 . . calc
H19A_2_555 H 0.330000 0.101300 0.751600 0.040 1 . . calc
H19B_1_545 H 0.838200 -0.164000 0.269500 0.040 1 . . calc
H19B_2_555 H 0.161800 0.164000 0.730500 0.040 1 . . calc
H20A_2_545 H 0.262100 -0.066800 0.767800 0.055 1 . . calc
H20B_2_545 H 0.092800 -0.004000 0.745300 0.055 1 . . calc
H21A_1_545 H 0.897000 -0.074200 0.419200 0.037 1 . . calc
H21A_2_555 H 0.103000 0.074200 0.580800 0.037 1 . . calc
H21B_1_545 H 0.843300 -0.169000 0.501000 0.037 1 . . calc
H21B_2_555 H 0.156700 0.169000 0.499000 0.037 1 . . calc
H22A_1_645 H 1.065800 -0.261700 0.477100 0.043 1 . . calc
H22A_2_455 H -0.065800 0.261700 0.522900 0.043 1 . . calc
H22B_1_545 H 0.976200 -0.286300 0.406600 0.043 1 . . calc
H22B_2_555 H 0.023800 0.286300 0.593400 0.043 1 . . calc
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C4 C4 1_555 1 x,y,z 555 0 0 0 2 1 . .
C5 C5 1_555 1 x,y,z 555 0 0 0 2 1 . .
C6 C6 1_555 1 x,y,z 555 0 0 0 2 1 . .
C7 C7 1_555 1 x,y,z 555 0 0 0 2 1 E 1
C8 C8 1_555 1 x,y,z 555 0 0 0 2 1 . .
C9 C9 1_555 1 x,y,z 555 0 0 0 2 1 . .
H4 H4 1_555 1 x,y,z 555 0 0 0 2 1 B 1
H5 H5 1_555 1 x,y,z 555 0 0 0 2 1 D 1
N2 N2 1_555 1 x,y,z 555 0 0 0 2 1 . .
O1 O1 1_555 1 x,y,z 555 0 0 0 2 1 . .
O4 O4 1_555 1 x,y,z 555 0 0 0 2 1 A 1
O5 O5 1_555 1 x,y,z 555 0 0 0 2 1 C 1
S4 S4 1_555 1 x,y,z 555 0 0 0 2 1 . .
S5 S5 1_555 1 x,y,z 555 0 0 0 2 1 . .
S6 S6 1_555 1 x,y,z 555 0 0 0 2 1 . .
S7 S7 1_555 1 x,y,z 555 0 0 0 2 1 . .
S8 S8 1_555 1 x,y,z 555 0 0 0 2 1 . .
S9 S9 1_555 1 x,y,z 555 0 0 0 2 1 . .
C10 C10 1_555 1 x,y,z 555 0 0 0 2 1 . .
C11 C11 1_555 1 x,y,z 555 0 0 0 2 1 . .
C12 C12 1_555 1 x,y,z 555 0 0 0 2 1 A 1
C13 C13 1_555 1 x,y,z 555 0 0 0 2 1 . .
C14 C14 1_555 1 x,y,z 555 0 0 0 2 1 C 1
C20 C20 1_555 1 x,y,z 555 0 0 0 2 1 . .
H7A H7A 1_555 1 x,y,z 555 0 0 0 2 1 F 1
H7B H7B 1_555 1 x,y,z 555 0 0 0 2 1 F 1
H8A H8A 1_555 1 x,y,z 555 0 0 0 2 1 E 1
H8B H8B 1_555 1 x,y,z 555 0 0 0 2 1 E 1
H9A H9A 1_555 1 x,y,z 555 0 0 0 2 1 . .
H9B H9B 1_555 1 x,y,z 555 0 0 0 2 1 . .
Zn1 Zn1 1_555 1 x,y,z 555 0 0 0 2 1 . .
H11A H11A 1_555 1 x,y,z 555 0 0 0 2 1 A 1
H11B H11B 1_555 1 x,y,z 555 0 0 0 2 1 A 1
H12A H12A 1_555 1 x,y,z 555 0 0 0 2 1 B 1
H12B H12B 1_555 1 x,y,z 555 0 0 0 2 1 B 1
H13A H13A 1_555 1 x,y,z 555 0 0 0 2 1 C 1
H13B H13B 1_555 1 x,y,z 555 0 0 0 2 1 C 1
H14A H14A 1_555 1 x,y,z 555 0 0 0 2 1 D 1
H14B H14B 1_555 1 x,y,z 555 0 0 0 2 1 D 1
H18A H18A 1_555 1 x,y,z 555 0 0 0 2 1 . .
H20A H20A 1_555 1 x,y,z 555 0 0 0 2 1 . .
H20B H20B 1_555 1 x,y,z 555 0 0 0 2 1 . .
C1_1_655 C1 1_655 1 x,y,z 655 1 0 0 2 1 . .
C1_2_344 C1 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
C2_1_655 C2 1_655 1 x,y,z 655 1 0 0 2 1 . .
C2_2_344 C2 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
C3_1_655 C3 1_655 1 x,y,z 655 1 0 0 2 1 . .
C3_2_344 C3 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
C4_2_444 C4 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C5_2_444 C5 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C6_2_444 C6 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C7_2_554 C7 2_554 2 -x,-y,-z 554 0 0 -1 2 1 E 1
C8_2_554 C8 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C9_2_554 C9 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
H1_1_545 H1 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H1_2_555 H1 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H2_1_645 H2 1_645 1 x,y,z 645 1 -1 0 2 1 . .
H2_2_455 H2 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
H3_1_545 H3 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H3_2_555 H3 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H4_2_554 H4 2_554 2 -x,-y,-z 554 0 0 -1 2 1 B 1
H5_2_554 H5 2_554 2 -x,-y,-z 554 0 0 -1 2 1 D 1
H6_1_455 H6 1_455 1 x,y,z 455 -1 0 0 2 1 F 1
H6_2_654 H6 2_654 2 -x,-y,-z 654 1 0 -1 2 1 F 1
N1_1_545 N1 1_545 1 x,y,z 545 0 -1 0 2 1 . .
N1_2_555 N1 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
N2_2_554 N2 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
O1_2_545 O1 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
O2_1_645 O2 1_645 1 x,y,z 645 1 -1 0 2 1 . .
O2_2_455 O2 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
O3_1_545 O3 1_545 1 x,y,z 545 0 -1 0 2 1 . .
O3_2_555 O3 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
O4_2_554 O4 2_554 2 -x,-y,-z 554 0 0 -1 2 1 A 1
O5_2_554 O5 2_554 2 -x,-y,-z 554 0 0 -1 2 1 C 1
O6_1_455 O6 1_455 1 x,y,z 455 -1 0 0 2 1 E 1
O6_2_654 O6 2_654 2 -x,-y,-z 654 1 0 -1 2 1 E 1
S1_1_655 S1 1_655 1 x,y,z 655 1 0 0 2 1 . .
S1_2_344 S1 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
S2_1_655 S2 1_655 1 x,y,z 655 1 0 0 2 1 . .
S2_2_344 S2 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
S3_1_655 S3 1_655 1 x,y,z 655 1 0 0 2 1 . .
S3_2_344 S3 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
S4_2_444 S4 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S5_2_444 S5 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S6_2_444 S6 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S7_2_444 S7 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S8_2_444 S8 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S9_2_444 S9 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C10_2_554 C10 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C11_2_554 C11 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C12_2_554 C12 2_554 2 -x,-y,-z 554 0 0 -1 2 1 A 1
C13_2_554 C13 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C14_2_554 C14 2_554 2 -x,-y,-z 554 0 0 -1 2 1 C 1
C15_1_545 C15 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C15_2_555 C15 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C16_1_545 C16 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C16_2_555 C16 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C17_1_545 C17 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C17_2_555 C17 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C18_1_545 C18 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C18_2_555 C18 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C19_1_545 C19 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C19_2_555 C19 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C20_2_545 C20 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
C21_1_545 C21 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C21_2_555 C21 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C22_1_645 C22 1_645 1 x,y,z 645 1 -1 0 2 1 . .
C22_2_455 C22 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
H7A_2_554 H7A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 F 1
H7B_2_554 H7B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 F 1
H8A_2_554 H8A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 E 1
H8B_2_554 H8B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 E 1
H9A_2_554 H9A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
H9B_2_554 H9B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
S10_1_455 S10 1_455 1 x,y,z 455 -1 0 0 2 1 . .
S10_2_544 S10 2_544 2 -x,-y,-z 544 0 -1 -1 2 1 . .
Zn1_2_444 Zn1 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
H10A_1_554 H10A 1_554 1 x,y,z 554 0 0 -1 2 1 . .
H10A_2_555 H10A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H10B_1_554 H10B 1_554 1 x,y,z 554 0 0 -1 2 1 . .
H10B_2_555 H10B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H11A_2_554 H11A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 A 1
H11B_2_554 H11B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 A 1
H12A_2_554 H12A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 B 1
H12B_2_554 H12B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 B 1
H13A_2_554 H13A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 C 1
H13B_2_554 H13B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 C 1
H14A_2_554 H14A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 D 1
H14B_2_554 H14B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 D 1
H15A_1_545 H15A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H15A_2_555 H15A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H15B_1_545 H15B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H15B_2_555 H15B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H16A_1_545 H16A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H16A_2_555 H16A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H16B_1_545 H16B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H16B_2_555 H16B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H17A_1_545 H17A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H17A_2_555 H17A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H17B_1_545 H17B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H17B_2_555 H17B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H18A_2_545 H18A 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
H18B_1_545 H18B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H18B_2_555 H18B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H19A_1_545 H19A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H19A_2_555 H19A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H19B_1_545 H19B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H19B_2_555 H19B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H20A_2_545 H20A 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
H20B_2_545 H20B 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
H21A_1_545 H21A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H21A_2_555 H21A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H21B_1_545 H21B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H21B_2_555 H21B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H22A_1_645 H22A 1_645 1 x,y,z 645 1 -1 0 2 1 . .
H22A_2_455 H22A 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
H22B_1_545 H22B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H22B_2_555 H22B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
data_2238212_molecule_1
loop_
_publ_author_name
'Zhang, Xiulan'
'Xie, Bin'
'Zou, Like'
'Wang, Jun'
'Lin, Xiao'
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium
 bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)zincate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m368
_journal_page_last               m369
_journal_volume                  69
_journal_year                    2013
_[local]_cod_src_chemical_formula_iupac '(C16 H38 N2 O6) [Zn (C3 S5)2]'
_[local]_cod_src_chemical_formula_moiety 'C16 H38 N2 O6 2+, C6 S10 Zn 2-'
_[local]_cod_src_chemical_formula_sum 'C22 H38 N2 O6 S10 Zn'
_cell_angle_alpha                69.803(5)
_cell_angle_beta                 84.566(5)
_cell_angle_gamma                76.909(6)
_cell_length_a                   9.051(5)
_cell_length_b                   13.142(7)
_cell_length_c                   15.321(8)
_cell_measurement_temperature    296(2)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.555
_[local]_cod_src_refine_ls_R_factor_all 0.0427
_[local]_cod_src_refine_ls_R_factor_gt 0.0348
_[local]_cod_src_refine_ls_wR_factor_gt 0.0933
_[local]_cod_src_refine_ls_wR_factor_ref 0.0981
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C38 H64 N4 O12 S20 Zn2'
_cod_data_source_file            cif_molecule_056.inp
_cod_data_source_block           2238212
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_calc_flag
C4 C 0.378500 0.357880 0.321910 0.0270(5) 1 . . d
C5 C 0.416300 0.422410 0.365490 0.0274(5) 1 . . d
C6 C 0.118100 0.464800 0.368860 0.0304(5) 1 . . d
C8 C 0.217300 0.625700 0.146400 0.0472(7) 1 . . d
C9 C 0.463300 0.514800 0.041600 0.0559(8) 1 . . d
N2 N 0.344700 0.681770 0.093570 0.0369(5) 1 . . d
O1 O 0.841100 0.011100 0.132990 0.0738(8) 1 . . d
S4 S 0.865270 0.382730 0.164230 0.03975(16) 1 . . d
S5 S 0.911800 0.162050 0.371400 0.03560(14) 1 . . d
S6 S 0.600630 0.431020 0.384270 0.03266(14) 1 . . d
S7 S 0.499640 0.272020 0.269310 0.03467(14) 1 . . d
S8 S 0.183790 0.365280 0.316830 0.03174(13) 1 . . d
S9 S 0.263760 0.505000 0.405450 0.03092(13) 1 . . d
C10 C 0.404200 0.639800 0.013080 0.0424(6) 1 . . d
C11 C 0.467300 0.652600 0.164400 0.0528(8) 1 . . d
C13 C 0.287500 0.806700 0.050700 0.0485(7) 1 . . d
C20 C 0.814700 0.004000 0.227510 0.0460(7) 1 . . d
H4' H 0.694500 0.809900 0.102200 0.195 0.299(9) B 2 calc
H9A H 0.536700 0.491300 0.090500 0.067 1 . . calc
H9B H 0.380100 0.476900 0.065400 0.067 1 . . calc
O4' O 0.613800 0.793400 0.124900 0.130(7) 0.299(9) A 2 d
O5' O 0.149500 0.972200 0.079800 0.141(6) 0.329(8) C 2 d
Zn1 Zn 0.722600 0.315600 0.299890 0.03324(9) 1 . . d
H12C H 0.695700 0.637600 0.166500 0.111 0.299(9) B 2 calc
H12D H 0.632700 0.685000 0.065300 0.111 0.299(9) B 2 calc
H14C H 0.184800 0.826600 0.169500 0.082 0.329(8) D 2 calc
H14D H 0.329200 0.878400 0.141800 0.082 0.329(8) D 2 calc
H18A H 0.647000 0.034100 0.368800 0.036 1 . . calc
H20A H 0.737900 0.066800 0.232200 0.055 1 . . calc
H20B H 0.907200 0.004000 0.254700 0.055 1 . . calc
H7'1 H 0.047900 0.723200 0.057100 0.094 0.434(7) F 2 calc
H7'2 H 0.105300 0.607000 0.045300 0.094 0.434(7) F 2 calc
C1_1_655 C 1.272100 0.136700 0.172500 0.0407(6) 1 . . d
C1_2_344 C -1.272100 -0.136700 -0.172500 0.0407(6) 1 . . d
C2_1_655 C 1.031200 0.180400 0.273780 0.0298(5) 1 . . d
C2_2_344 C -1.031200 -0.180400 -0.273780 0.0298(5) 1 . . d
C3_1_655 C 1.013400 0.266600 0.192720 0.0316(5) 1 . . d
C3_2_344 C -1.013400 -0.266600 -0.192720 0.0316(5) 1 . . d
C4_2_444 C -0.378500 -0.357880 -0.321910 0.0270(5) 1 . . d
C5_2_444 C -0.416300 -0.422410 -0.365490 0.0274(5) 1 . . d
C6_2_444 C -0.118100 -0.464800 -0.368860 0.0304(5) 1 . . d
C8_2_554 C 0.782700 0.374300 -0.146400 0.0472(7) 1 . . d
C9_2_554 C 0.536700 0.485200 -0.041600 0.0559(8) 1 . . d
H1_1_545 H 0.925400 -0.025500 0.127200 0.111 1 . . calc
H1_2_555 H 0.074600 0.025500 0.872800 0.111 1 . . calc
H2_1_645 H 1.075300 -0.177400 0.297200 0.086 1 . . calc
H2_2_455 H -0.075300 0.177400 0.702800 0.086 1 . . calc
H3_1_545 H 0.316600 -0.175800 0.399400 0.078 1 . . d
H3_2_555 H 0.683400 0.175800 0.600600 0.078 1 . . d
N1_1_545 N 0.727500 -0.129450 0.381460 0.0259(4) 1 . . d
N1_2_555 N 0.272500 0.129450 0.618540 0.0259(4) 1 . . d
N2_2_554 N 0.655300 0.318230 -0.093570 0.0369(5) 1 . . d
O1_2_545 O 0.158900 -0.011100 0.867010 0.0738(8) 1 . . d
O2_1_645 O 1.104800 -0.178900 0.346680 0.0574(6) 1 . . d
O2_2_455 O -0.104800 0.178900 0.653320 0.0574(6) 1 . . d
O3_1_545 O 0.390500 -0.202450 0.433130 0.0518(5) 1 . . d
O3_2_555 O 0.609500 0.202450 0.566870 0.0518(5) 1 . . d
S1_1_655 S 1.435280 0.077810 0.133310 0.0595(2) 1 . . d
S1_2_344 S -1.435280 -0.077810 -0.133310 0.0595(2) 1 . . d
S2_1_655 S 1.160790 0.260920 0.110980 0.04481(17) 1 . . d
S2_2_344 S -1.160790 -0.260920 -0.110980 0.04481(17) 1 . . d
S3_1_655 S 1.197120 0.078880 0.280400 0.04110(16) 1 . . d
S3_2_344 S -1.197120 -0.078880 -0.280400 0.04110(16) 1 . . d
S4_2_444 S -0.865270 -0.382730 -0.164230 0.03975(16) 1 . . d
S5_2_444 S -0.911800 -0.162050 -0.371400 0.03560(14) 1 . . d
S6_2_444 S -0.600630 -0.431020 -0.384270 0.03266(14) 1 . . d
S7_2_444 S -0.499640 -0.272020 -0.269310 0.03467(14) 1 . . d
S8_2_444 S -0.183790 -0.365280 -0.316830 0.03174(13) 1 . . d
S9_2_444 S -0.263760 -0.505000 -0.405450 0.03092(13) 1 . . d
C10_2_554 C 0.595800 0.360200 -0.013080 0.0424(6) 1 . . d
C11_2_554 C 0.532700 0.347400 -0.164400 0.0528(8) 1 . . d
C13_2_554 C 0.712500 0.193300 -0.050700 0.0485(7) 1 . . d
C15_1_545 C 0.518900 -0.237300 0.381500 0.0452(7) 1 . . d
C15_2_555 C 0.481100 0.237300 0.618500 0.0452(7) 1 . . d
C16_1_545 C 0.669700 -0.237330 0.416880 0.0325(5) 1 . . d
C16_2_555 C 0.330300 0.237330 0.583120 0.0325(5) 1 . . d
C17_1_545 C 0.566500 -0.046100 0.497750 0.0374(6) 1 . . d
C17_2_555 C 0.433500 0.046100 0.502250 0.0374(6) 1 . . d
C18_1_545 C 0.608900 -0.033500 0.396760 0.0303(5) 1 . . d
C18_2_555 C 0.391100 0.033500 0.603240 0.0303(5) 1 . . d
C19_1_545 C 0.761200 -0.103400 0.278040 0.0332(5) 1 . . d
C19_2_555 C 0.238800 0.103400 0.721960 0.0332(5) 1 . . d
C20_2_545 C 0.185300 -0.004000 0.772490 0.0460(7) 1 . . d
C21_1_545 C 0.869400 -0.145700 0.435140 0.0307(5) 1 . . d
C21_2_555 C 0.130600 0.145700 0.564860 0.0307(5) 1 . . d
C22_1_645 C 1.008700 -0.228000 0.420090 0.0362(5) 1 . . d
C22_2_455 C -0.008700 0.228000 0.579910 0.0362(5) 1 . . d
H4'_2_554 H 0.305500 0.190100 -0.102200 0.195 0.299(9) B 2 calc
H5'_1_565 H 0.191300 1.007700 0.033000 0.212 0.329(8) D 2 d
H5'_2_544 H 0.808700 -0.007700 -0.033000 0.212 0.329(8) D 2 d
H6'_1_455 H -0.068400 0.644000 0.178100 0.111 0.434(7) F 2 calc
H6'_2_654 H 1.068400 0.356000 -0.178100 0.111 0.434(7) F 2 calc
H9A_2_554 H 0.463300 0.508700 -0.090500 0.067 1 . . calc
H9B_2_554 H 0.619900 0.523100 -0.065400 0.067 1 . . calc
O4'_2_554 O 0.386200 0.206600 -0.124900 0.130(7) 0.299(9) A 2 d
O5'_2_554 O 0.850500 0.027800 -0.079800 0.141(6) 0.329(8) C 2 d
O6'_1_455 O -0.040400 0.609000 0.142200 0.074(2) 0.434(7) E 2 d
O6'_2_654 O 1.040400 0.391000 -0.142200 0.074(2) 0.434(7) E 2 d
S10_1_455 S -0.065040 0.512760 0.381680 0.04485(18) 1 . . d
S10_2_544 S 0.065040 -0.512760 -0.381680 0.04485(18) 1 . . d
Zn1_2_444 Zn -0.722600 -0.315600 -0.299890 0.03324(9) 1 . . d
H10A_1_554 H 0.323200 0.660700 -0.030900 0.051 1 . . calc
H10A_2_555 H 0.676800 0.339300 0.030900 0.051 1 . . calc
H10B_1_554 H 0.485400 0.676500 -0.018700 0.051 1 . . calc
H10B_2_555 H 0.514600 0.323500 0.018700 0.051 1 . . calc
H12C_2_554 H 0.304300 0.362400 -0.166500 0.111 0.299(9) B 2 calc
H12D_2_554 H 0.367300 0.315000 -0.065300 0.111 0.299(9) B 2 calc
H14C_2_554 H 0.815200 0.173400 -0.169500 0.082 0.329(8) D 2 calc
H14D_2_554 H 0.670800 0.121600 -0.141800 0.082 0.329(8) D 2 calc
H15A_1_545 H 0.509200 -0.188800 0.317200 0.054 1 . . calc
H15A_2_555 H 0.490800 0.188800 0.682800 0.054 1 . . calc
H15B_1_545 H 0.519000 -0.311600 0.382700 0.054 1 . . calc
H15B_2_555 H 0.481000 0.311600 0.617300 0.054 1 . . calc
H16A_1_545 H 0.746000 -0.293800 0.401500 0.039 1 . . calc
H16A_2_555 H 0.254000 0.293800 0.598500 0.039 1 . . calc
H16B_1_545 H 0.662300 -0.259700 0.484200 0.039 1 . . calc
H16B_2_555 H 0.337700 0.259700 0.515800 0.039 1 . . calc
H17A_1_545 H 0.539300 -0.117400 0.529000 0.045 1 . . calc
H17A_2_555 H 0.460700 0.117400 0.471000 0.045 1 . . calc
H17B_1_545 H 0.652500 -0.042800 0.529200 0.045 1 . . calc
H17B_2_555 H 0.347500 0.042800 0.470800 0.045 1 . . calc
H18A_2_545 H 0.353000 -0.034100 0.631200 0.036 1 . . calc
H18B_1_545 H 0.517700 -0.025200 0.364200 0.036 1 . . calc
H18B_2_555 H 0.482300 0.025200 0.635800 0.036 1 . . calc
H19A_1_545 H 0.670000 -0.101300 0.248400 0.040 1 . . calc
H19A_2_555 H 0.330000 0.101300 0.751600 0.040 1 . . calc
H19B_1_545 H 0.838200 -0.164000 0.269500 0.040 1 . . calc
H19B_2_555 H 0.161800 0.164000 0.730500 0.040 1 . . calc
H20A_2_545 H 0.262100 -0.066800 0.767800 0.055 1 . . calc
H20B_2_545 H 0.092800 -0.004000 0.745300 0.055 1 . . calc
H21A_1_545 H 0.897000 -0.074200 0.419200 0.037 1 . . calc
H21A_2_555 H 0.103000 0.074200 0.580800 0.037 1 . . calc
H21B_1_545 H 0.843300 -0.169000 0.501000 0.037 1 . . calc
H21B_2_555 H 0.156700 0.169000 0.499000 0.037 1 . . calc
H22A_1_645 H 1.065800 -0.261700 0.477100 0.043 1 . . calc
H22A_2_455 H -0.065800 0.261700 0.522900 0.043 1 . . calc
H22B_1_545 H 0.976200 -0.286300 0.406600 0.043 1 . . calc
H22B_2_555 H 0.023800 0.286300 0.593400 0.043 1 . . calc
H7'1_2_554 H 0.952100 0.276800 -0.057100 0.094 0.434(7) F 2 calc
H7'2_2_554 H 0.894700 0.393000 -0.045300 0.094 0.434(7) F 2 calc
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C4 C4 1_555 1 x,y,z 555 0 0 0 2 1 . .
C5 C5 1_555 1 x,y,z 555 0 0 0 2 1 . .
C6 C6 1_555 1 x,y,z 555 0 0 0 2 1 . .
C8 C8 1_555 1 x,y,z 555 0 0 0 2 1 . .
C9 C9 1_555 1 x,y,z 555 0 0 0 2 1 . .
N2 N2 1_555 1 x,y,z 555 0 0 0 2 1 . .
O1 O1 1_555 1 x,y,z 555 0 0 0 2 1 . .
S4 S4 1_555 1 x,y,z 555 0 0 0 2 1 . .
S5 S5 1_555 1 x,y,z 555 0 0 0 2 1 . .
S6 S6 1_555 1 x,y,z 555 0 0 0 2 1 . .
S7 S7 1_555 1 x,y,z 555 0 0 0 2 1 . .
S8 S8 1_555 1 x,y,z 555 0 0 0 2 1 . .
S9 S9 1_555 1 x,y,z 555 0 0 0 2 1 . .
C10 C10 1_555 1 x,y,z 555 0 0 0 2 1 . .
C11 C11 1_555 1 x,y,z 555 0 0 0 2 1 . .
C13 C13 1_555 1 x,y,z 555 0 0 0 2 1 . .
C20 C20 1_555 1 x,y,z 555 0 0 0 2 1 . .
H4' H4' 1_555 1 x,y,z 555 0 0 0 2 1 B 2
H9A H9A 1_555 1 x,y,z 555 0 0 0 2 1 . .
H9B H9B 1_555 1 x,y,z 555 0 0 0 2 1 . .
O4' O4' 1_555 1 x,y,z 555 0 0 0 2 1 A 2
O5' O5' 1_555 1 x,y,z 555 0 0 0 2 1 C 2
Zn1 Zn1 1_555 1 x,y,z 555 0 0 0 2 1 . .
H12C H12C 1_555 1 x,y,z 555 0 0 0 2 1 B 2
H12D H12D 1_555 1 x,y,z 555 0 0 0 2 1 B 2
H14C H14C 1_555 1 x,y,z 555 0 0 0 2 1 D 2
H14D H14D 1_555 1 x,y,z 555 0 0 0 2 1 D 2
H18A H18A 1_555 1 x,y,z 555 0 0 0 2 1 . .
H20A H20A 1_555 1 x,y,z 555 0 0 0 2 1 . .
H20B H20B 1_555 1 x,y,z 555 0 0 0 2 1 . .
H7'1 H7'1 1_555 1 x,y,z 555 0 0 0 2 1 F 2
H7'2 H7'2 1_555 1 x,y,z 555 0 0 0 2 1 F 2
C1_1_655 C1 1_655 1 x,y,z 655 1 0 0 2 1 . .
C1_2_344 C1 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
C2_1_655 C2 1_655 1 x,y,z 655 1 0 0 2 1 . .
C2_2_344 C2 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
C3_1_655 C3 1_655 1 x,y,z 655 1 0 0 2 1 . .
C3_2_344 C3 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
C4_2_444 C4 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C5_2_444 C5 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C6_2_444 C6 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C8_2_554 C8 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C9_2_554 C9 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
H1_1_545 H1 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H1_2_555 H1 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H2_1_645 H2 1_645 1 x,y,z 645 1 -1 0 2 1 . .
H2_2_455 H2 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
H3_1_545 H3 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H3_2_555 H3 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
N1_1_545 N1 1_545 1 x,y,z 545 0 -1 0 2 1 . .
N1_2_555 N1 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
N2_2_554 N2 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
O1_2_545 O1 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
O2_1_645 O2 1_645 1 x,y,z 645 1 -1 0 2 1 . .
O2_2_455 O2 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
O3_1_545 O3 1_545 1 x,y,z 545 0 -1 0 2 1 . .
O3_2_555 O3 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
S1_1_655 S1 1_655 1 x,y,z 655 1 0 0 2 1 . .
S1_2_344 S1 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
S2_1_655 S2 1_655 1 x,y,z 655 1 0 0 2 1 . .
S2_2_344 S2 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
S3_1_655 S3 1_655 1 x,y,z 655 1 0 0 2 1 . .
S3_2_344 S3 2_344 2 -x,-y,-z 344 -2 -1 -1 2 1 . .
S4_2_444 S4 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S5_2_444 S5 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S6_2_444 S6 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S7_2_444 S7 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S8_2_444 S8 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
S9_2_444 S9 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
C10_2_554 C10 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C11_2_554 C11 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C13_2_554 C13 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
C15_1_545 C15 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C15_2_555 C15 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C16_1_545 C16 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C16_2_555 C16 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C17_1_545 C17 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C17_2_555 C17 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C18_1_545 C18 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C18_2_555 C18 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C19_1_545 C19 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C19_2_555 C19 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C20_2_545 C20 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
C21_1_545 C21 1_545 1 x,y,z 545 0 -1 0 2 1 . .
C21_2_555 C21 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
C22_1_645 C22 1_645 1 x,y,z 645 1 -1 0 2 1 . .
C22_2_455 C22 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
H4'_2_554 H4' 2_554 2 -x,-y,-z 554 0 0 -1 2 1 B 2
H5'_1_565 H5' 1_565 1 x,y,z 565 0 1 0 2 1 D 2
H5'_2_544 H5' 2_544 2 -x,-y,-z 544 0 -1 -1 2 1 D 2
H6'_1_455 H6' 1_455 1 x,y,z 455 -1 0 0 2 1 F 2
H6'_2_654 H6' 2_654 2 -x,-y,-z 654 1 0 -1 2 1 F 2
H9A_2_554 H9A 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
H9B_2_554 H9B 2_554 2 -x,-y,-z 554 0 0 -1 2 1 . .
O4'_2_554 O4' 2_554 2 -x,-y,-z 554 0 0 -1 2 1 A 2
O5'_2_554 O5' 2_554 2 -x,-y,-z 554 0 0 -1 2 1 C 2
O6'_1_455 O6' 1_455 1 x,y,z 455 -1 0 0 2 1 E 2
O6'_2_654 O6' 2_654 2 -x,-y,-z 654 1 0 -1 2 1 E 2
S10_1_455 S10 1_455 1 x,y,z 455 -1 0 0 2 1 . .
S10_2_544 S10 2_544 2 -x,-y,-z 544 0 -1 -1 2 1 . .
Zn1_2_444 Zn1 2_444 2 -x,-y,-z 444 -1 -1 -1 2 1 . .
H10A_1_554 H10A 1_554 1 x,y,z 554 0 0 -1 2 1 . .
H10A_2_555 H10A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H10B_1_554 H10B 1_554 1 x,y,z 554 0 0 -1 2 1 . .
H10B_2_555 H10B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H12C_2_554 H12C 2_554 2 -x,-y,-z 554 0 0 -1 2 1 B 2
H12D_2_554 H12D 2_554 2 -x,-y,-z 554 0 0 -1 2 1 B 2
H14C_2_554 H14C 2_554 2 -x,-y,-z 554 0 0 -1 2 1 D 2
H14D_2_554 H14D 2_554 2 -x,-y,-z 554 0 0 -1 2 1 D 2
H15A_1_545 H15A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H15A_2_555 H15A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H15B_1_545 H15B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H15B_2_555 H15B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H16A_1_545 H16A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H16A_2_555 H16A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H16B_1_545 H16B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H16B_2_555 H16B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H17A_1_545 H17A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H17A_2_555 H17A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H17B_1_545 H17B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H17B_2_555 H17B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H18A_2_545 H18A 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
H18B_1_545 H18B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H18B_2_555 H18B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H19A_1_545 H19A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H19A_2_555 H19A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H19B_1_545 H19B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H19B_2_555 H19B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H20A_2_545 H20A 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
H20B_2_545 H20B 2_545 2 -x,-y,-z 545 0 -1 0 2 1 . .
H21A_1_545 H21A 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H21A_2_555 H21A 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H21B_1_545 H21B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H21B_2_555 H21B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H22A_1_645 H22A 1_645 1 x,y,z 645 1 -1 0 2 1 . .
H22A_2_455 H22A 2_455 2 -x,-y,-z 455 -1 0 0 2 1 . .
H22B_1_545 H22B 1_545 1 x,y,z 545 0 -1 0 2 1 . .
H22B_2_555 H22B 2_555 2 -x,-y,-z 555 0 0 0 2 1 . .
H7'1_2_554 H7'1 2_554 2 -x,-y,-z 554 0 0 -1 2 1 F 2
H7'2_2_554 H7'2 2_554 2 -x,-y,-z 554 0 0 -1 2 1 F 2