#------------------------------------------------------------------------------
#$Date: 2025-11-27 23:57:35 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303456 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135241
loop_
_publ_author_name
'Rajput, Sagrika'
'PADHAN, SMRUTIRANI'
'M T, Nithya'
'Mukhopadhyay, Sayantan'
'Nembenna, Sharanappa'
_publ_section_title
;
 Nickel-Catalyzed Dehydrogenative Zn--Zn Coupling to a Zn(I) Dimer and Its
 Reactivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06233K
_journal_year                    2025
_chemical_formula_moiety         'C56 H75 N5 S Zn, C6 H6'
_chemical_formula_sum            'C62 H81 N5 S Zn'
_chemical_formula_weight         993.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-21
_audit_creation_method
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_audit_update_record
;
2025-11-21 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.512(2)
_cell_angle_beta                 92.232(2)
_cell_angle_gamma                96.334(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5911(3)
_cell_length_b                   14.3769(4)
_cell_length_c                   15.0900(3)
_cell_measurement_reflns_used    27596
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.6650
_cell_measurement_theta_min      2.9850
_cell_volume                     2876.10(12)
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution
'olex2.solve 1.5-ac5-021 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10137
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.911
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10137
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1216P)²+14.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9702
_reflns_number_total             10137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06233k2.cif
_cod_data_source_block           sn-sr-c8-121_auto
_cod_database_code               7135241
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.90979
 0.09021
2. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C4 \\sim C9 \\sim C8 \\sim C7 \\sim C8A \\sim C7A \\sim C6A
\\sim C5A \\sim C4A \\sim C9A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Others
 Sof(C8A)=Sof(H8AA)=Sof(C7A)=Sof(H7AA)=Sof(C6A)=Sof(H6AA)=Sof(C5A)=Sof(H5AA)=
 Sof(C4A)=Sof(H4AA)=Sof(C9A)=Sof(H9AA)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(C5)=Sof(H5A)=Sof(C4)=Sof(H4A)=Sof(C9)=Sof(H9A)=Sof(C8)=
 Sof(H8A)=Sof(C7)=Sof(H7A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00P(H00P), C00R(H00R), C00S(H00S), C011(H011), C013(H013),
 C018(H018), C01K(H2)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C00D(H00D), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q),
 C00V(H00V), C00X(H00X), C016(H016), C019(H019), C01B(H01S), C01C(H01T),
 C01E(H01X), C01F(H01Y), C01G(H01Z), C01H(H01), C01L(H3), C01N(H7), C6(H6A),
 C5(H5A), C4(H4A), C9(H9A), C8(H8A), C7(H7A), C8A(H8AA), C7A(H7AA), C6A(H6AA),
 C5A(H5AA), C4A(H4AA), C9A(H9AA)
4.c Fitted hexagon refined as free rotating group:
 C6(C5,C4,C9,C8,C7), C8A(C7A,C6A,C5A,C4A,C9A)
4.d Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00W(H00F,H00G,H00H), C00Z(H00I,H00J,H00M), C010(H01A,
 H01B,H01C), C012(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,H01K,H01L),
 C017(H01M,H01N,H01O), C01A(H01P,H01Q,H01R), C01D(H01U,H01V,H01W), C01I(H1,H,
 HA), C01M(H6,HB,HC), C01O(H8,HD,HE), C01P(H9,HF,HG), C01Q(H10,HH,HI), C01R(H11,
 HJ,HK)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72153(5) 0.62371(5) 0.18955(5) 0.0197(2) Uani 1 1 d . . . . .
S1 S 0.73849(11) 0.47018(10) 0.15360(11) 0.0325(4) Uani 1 1 d . . . . .
N3 N 0.7385(3) 0.8504(3) 0.2259(3) 0.0152(8) Uani 1 1 d . . . . .
N2 N 0.8215(3) 0.7186(3) 0.1625(3) 0.0181(8) Uani 1 1 d . . . . .
N4 N 0.6208(3) 0.8585(3) 0.3304(3) 0.0163(8) Uani 1 1 d . . . . .
H4 H 0.5755 0.8279 0.3580 0.020 Uiso 1 1 calc R U . . .
N5 N 0.8562(3) 0.8667(3) 0.1236(3) 0.0170(8) Uani 1 1 d . . . . .
H5 H 0.8976 0.8391 0.0869 0.020 Uiso 1 1 calc R U . . .
N1 N 0.6342(3) 0.7101(3) 0.2450(3) 0.0175(8) Uani 1 1 d . . . . .
C008 C 0.8533(4) 0.9661(3) 0.1254(3) 0.0163(9) Uani 1 1 d . . . . .
C009 C 0.7679(3) 0.9995(4) 0.0946(3) 0.0162(9) Uani 1 1 d . . . . .
C1 C 0.6671(3) 0.8038(3) 0.2648(3) 0.0152(9) Uani 1 1 d . . . . .
C00B C 0.9417(3) 1.0276(4) 0.1537(3) 0.0183(10) Uani 1 1 d . . . . .
C00C C 0.5399(4) 0.6796(4) 0.2773(4) 0.0202(10) Uani 1 1 d . . . . .
C00D C 0.9418(4) 1.1238(4) 0.1521(3) 0.0235(11) Uani 1 1 d . . . . .
H00D H 1.0007 1.1661 0.1707 0.028 Uiso 1 1 calc R U . . .
C00E C 0.6750(4) 0.9341(4) 0.0550(3) 0.0180(10) Uani 1 1 d . . . . .
H00E H 0.6842 0.8679 0.0626 0.022 Uiso 1 1 calc R U . . .
C00F C 0.9059(4) 0.6906(3) 0.1134(3) 0.0187(10) Uani 1 1 d . . . . .
C00G C 0.6372(4) 0.9593(4) 0.3592(3) 0.0173(10) Uani 1 1 d . . . . .
C00H C 0.7289(4) 1.0035(4) 0.4006(3) 0.0186(10) Uani 1 1 d . . . . .
C00I C 0.5566(4) 1.0112(4) 0.3500(3) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.8030(3) 0.8093(3) 0.1715(3) 0.0151(9) Uani 1 1 d . . . . .
C00K C 0.7716(4) 1.0969(4) 0.0951(3) 0.0202(10) Uani 1 1 d . . . . .
H00K H 0.7141 1.1214 0.0754 0.024 Uiso 1 1 calc R U . . .
C00L C 0.8572(4) 1.1592(4) 0.1238(4) 0.0246(11) Uani 1 1 d . . . . .
H00L H 0.8579 1.2254 0.1241 0.029 Uiso 1 1 calc R U . . .
C00M C 0.8959(4) 0.6588(3) 0.0191(4) 0.0210(10) Uani 1 1 d . . . . .
C00N C 0.5710(4) 1.1092(4) 0.3797(3) 0.0232(11) Uani 1 1 d . . . . .
H00N H 0.5173 1.1453 0.3746 0.028 Uiso 1 1 calc R U . . .
C00O C 0.3905(4) 1.0216(4) 0.2696(4) 0.0290(12) Uani 1 1 d . . . . .
H00A H 0.3301 0.9826 0.2406 0.043 Uiso 1 1 calc R U . . .
H00B H 0.4267 1.0504 0.2245 0.043 Uiso 1 1 calc R U . . .
H00C H 0.3726 1.0720 0.3171 0.043 Uiso 1 1 calc R U . . .
C00P C 0.8115(4) 0.9472(4) 0.4223(3) 0.0226(11) Uani 1 1 d . . . . .
H00P H 0.7946 0.8804 0.3884 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.7401(4) 1.1024(4) 0.4272(4) 0.0256(11) Uani 1 1 d . . . . .
H00Q H 0.8023 1.1344 0.4532 0.031 Uiso 1 1 calc R U . . .
C00R C 1.0346(4) 0.9876(4) 0.1810(3) 0.0212(10) Uani 1 1 d . . . . .
H00R H 1.0138 0.9353 0.2143 0.025 Uiso 1 1 calc R U . . .
C00S C 0.4561(4) 0.9589(4) 0.3112(3) 0.0209(10) Uani 1 1 d . . . . .
H00S H 0.4687 0.9055 0.2621 0.025 Uiso 1 1 calc R U . . .
C00T C 0.9980(4) 0.6960(4) 0.1630(4) 0.0255(11) Uani 1 1 d . . . . .
C00U C 0.4545(4) 0.6763(4) 0.2203(4) 0.0244(11) Uani 1 1 d . . . . .
C00V C 0.9799(4) 0.6293(4) -0.0245(4) 0.0286(12) Uani 1 1 d . . . . .
H00V H 0.9747 0.6062 -0.0878 0.034 Uiso 1 1 calc R U . . .
C00W C 1.0869(4) 0.9440(4) 0.0974(4) 0.0280(12) Uani 1 1 d . . . . .
H00F H 1.1050 0.9930 0.0616 0.042 Uiso 1 1 calc R U . . .
H00G H 1.0421 0.8919 0.0607 0.042 Uiso 1 1 calc R U . . .
H00H H 1.1469 0.9192 0.1168 0.042 Uiso 1 1 calc R U . . .
C00X C 0.6624(4) 1.1552(4) 0.4166(4) 0.0280(12) Uani 1 1 d . . . . .
H00X H 0.6718 1.2226 0.4346 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.5349(4) 0.6504(4) 0.3612(4) 0.0261(11) Uani 1 1 d . . . . .
C00Z C 0.5835(4) 0.9631(4) 0.1047(4) 0.0242(11) Uani 1 1 d . . . . .
H00I H 0.5942 0.9617 0.1691 0.036 Uiso 1 1 calc R U . . .
H00J H 0.5252 0.9185 0.0794 0.036 Uiso 1 1 calc R U . . .
H00M H 0.5727 1.0277 0.0975 0.036 Uiso 1 1 calc R U . . .
C010 C 0.4904(5) 0.6285(5) 0.0562(4) 0.0348(13) Uani 1 1 d . . . . .
H01A H 0.5510 0.6053 0.0766 0.052 Uiso 1 1 calc R U . . .
H01B H 0.5020 0.6533 0.0007 0.052 Uiso 1 1 calc R U . . .
H01C H 0.4364 0.5759 0.0444 0.052 Uiso 1 1 calc R U . . .
C011 C 0.4622(4) 0.7083(4) 0.1298(4) 0.0263(12) Uani 1 1 d . . . . .
H011 H 0.5168 0.7623 0.1374 0.032 Uiso 1 1 calc R U . . .
C012 C 0.8179(4) 0.9434(4) 0.5227(4) 0.0286(12) Uani 1 1 d . . . . .
H01D H 0.8709 0.9058 0.5354 0.043 Uiso 1 1 calc R U . . .
H01E H 0.7546 0.9138 0.5394 0.043 Uiso 1 1 calc R U . . .
H01F H 0.8323 1.0083 0.5579 0.043 Uiso 1 1 calc R U . . .
C013 C 0.7990(4) 0.6561(4) -0.0355(4) 0.0244(11) Uani 1 1 d . . . . .
H013 H 0.7488 0.6789 0.0074 0.029 Uiso 1 1 calc R U . . .
C014 C 1.1087(4) 1.0612(5) 0.2437(4) 0.0303(12) Uani 1 1 d . . . . .
H01G H 1.1615 1.0290 0.2666 0.045 Uiso 1 1 calc R U . . .
H01H H 1.0743 1.0929 0.2944 0.045 Uiso 1 1 calc R U . . .
H01I H 1.1376 1.1086 0.2100 0.045 Uiso 1 1 calc R U . . .
C015 C 0.6580(4) 0.9338(4) -0.0462(3) 0.0247(11) Uani 1 1 d . . . . .
H01J H 0.6482 0.9980 -0.0551 0.037 Uiso 1 1 calc R U . . .
H01K H 0.5990 0.8895 -0.0704 0.037 Uiso 1 1 calc R U . . .
H01L H 0.7158 0.9134 -0.0778 0.037 Uiso 1 1 calc R U . . .
C016 C 1.0783(4) 0.6660(4) 0.1153(4) 0.0317(13) Uani 1 1 d . . . . .
H016 H 1.1405 0.6681 0.1469 0.038 Uiso 1 1 calc R U . . .
C017 C 0.9112(4) 0.9861(5) 0.3918(4) 0.0327(13) Uani 1 1 d . . . . .
H01M H 0.9316 1.0504 0.4265 0.049 Uiso 1 1 calc R U . . .
H01N H 0.9047 0.9886 0.3274 0.049 Uiso 1 1 calc R U . . .
H01O H 0.9612 0.9444 0.4020 0.049 Uiso 1 1 calc R U . . .
C018 C 0.6266(5) 0.6553(4) 0.4235(4) 0.0320(13) Uani 1 1 d . . . . .
H018 H 0.6830 0.6899 0.3976 0.038 Uiso 1 1 calc R U . . .
C019 C 1.0689(4) 0.6332(4) 0.0224(4) 0.0325(13) Uani 1 1 d . . . . .
H019 H 1.1247 0.6134 -0.0087 0.039 Uiso 1 1 calc R U . . .
C01A C 0.4008(4) 0.9149(4) 0.3831(4) 0.0263(11) Uani 1 1 d . . . . .
H01P H 0.3879 0.9656 0.4326 0.039 Uiso 1 1 calc R U . . .
H01Q H 0.4414 0.8714 0.4064 0.039 Uiso 1 1 calc R U . . .
H01R H 0.3377 0.8795 0.3561 0.039 Uiso 1 1 calc R U . . .
C01B C 0.4410(5) 0.6168(4) 0.3863(4) 0.0340(13) Uani 1 1 d . . . . .
H01S H 0.4353 0.5968 0.4427 0.041 Uiso 1 1 calc R U . . .
C01C C 0.3573(4) 0.6122(4) 0.3307(5) 0.0380(15) Uani 1 1 d . . . . .
H01T H 0.2946 0.5889 0.3489 0.046 Uiso 1 1 calc R U . . .
C01D C 0.8096(5) 0.7228(4) -0.1034(4) 0.0314(13) Uani 1 1 d . . . . .
H01U H 0.8303 0.7881 -0.0713 0.047 Uiso 1 1 calc R U . . .
H01V H 0.7458 0.7202 -0.1369 0.047 Uiso 1 1 calc R U . . .
H01W H 0.8596 0.7028 -0.1457 0.047 Uiso 1 1 calc R U . . .
C01E C 0.6468(5) 0.3089(4) 0.1902(4) 0.0321(13) Uani 1 1 d . . . . .
H01X H 0.7089 0.2863 0.1784 0.038 Uiso 1 1 calc R U . . .
C01F C 0.4788(5) 0.2817(4) 0.2318(4) 0.0333(13) Uani 1 1 d . . . . .
H01Y H 0.4257 0.2405 0.2480 0.040 Uiso 1 1 calc R U . . .
C01G C 0.4663(4) 0.3744(4) 0.2262(4) 0.0300(12) Uani 1 1 d . . . . .
H01Z H 0.4048 0.3976 0.2395 0.036 Uiso 1 1 calc R U . . .
C01H C 0.3639(4) 0.6414(4) 0.2483(4) 0.0316(13) Uani 1 1 d . . . . .
H01 H 0.3055 0.6375 0.2105 0.038 Uiso 1 1 calc R U . . .
C01I C 0.7604(5) 0.5544(4) -0.0830(4) 0.0326(13) Uani 1 1 d . . . . .
H1 H 0.6973 0.5547 -0.1167 0.049 Uiso 1 1 calc R U . . .
H H 0.7502 0.5137 -0.0379 0.049 Uiso 1 1 calc R U . . .
HA H 0.8089 0.5298 -0.1248 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6343(4) 0.4021(4) 0.1840(4) 0.0283(12) Uani 1 1 d . . . . .
C01K C 1.0072(4) 0.7303(5) 0.2642(4) 0.0342(13) Uani 1 1 d . . . . .
H2 H 0.9583 0.7771 0.2792 0.041 Uiso 1 1 calc R U . . .
C01L C 0.5440(4) 0.4341(4) 0.2011(4) 0.0323(13) Uani 1 1 d . . . . .
H3 H 0.5344 0.4973 0.1957 0.039 Uiso 1 1 calc R U . . .
C01M C 1.1097(5) 0.7808(5) 0.3000(5) 0.0418(16) Uani 1 1 d . . . . .
H6 H 1.1077 0.8091 0.3640 0.063 Uiso 1 1 calc R U . . .
HB H 1.1290 0.8310 0.2658 0.063 Uiso 1 1 calc R U . . .
HC H 1.1581 0.7347 0.2931 0.063 Uiso 1 1 calc R U . . .
C01N C 0.5700(5) 0.2489(4) 0.2134(4) 0.0365(14) Uani 1 1 d . . . . .
H7 H 0.5792 0.1851 0.2169 0.044 Uiso 1 1 calc R U . . .
C01O C 0.6148(6) 0.7111(6) 0.5185(5) 0.0505(18) Uani 1 1 d . . . . .
H8 H 0.6010 0.7757 0.5146 0.076 Uiso 1 1 calc R U . . .
HD H 0.6762 0.7143 0.5558 0.076 Uiso 1 1 calc R U . . .
HE H 0.5598 0.6789 0.5457 0.076 Uiso 1 1 calc R U . . .
C01P C 0.3678(5) 0.7443(5) 0.0966(5) 0.0386(15) Uani 1 1 d . . . . .
H9 H 0.3157 0.6905 0.0787 0.058 Uiso 1 1 calc R U . . .
HF H 0.3820 0.7747 0.0446 0.058 Uiso 1 1 calc R U . . .
HG H 0.3455 0.7908 0.1453 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.6533(6) 0.5552(5) 0.4270(5) 0.0521(19) Uani 1 1 d . . . . .
H10 H 0.5972 0.5177 0.4479 0.078 Uiso 1 1 calc R U . . .
HH H 0.7114 0.5598 0.4688 0.078 Uiso 1 1 calc R U . . .
HI H 0.6683 0.5239 0.3665 0.078 Uiso 1 1 calc R U . . .
C01R C 0.9792(7) 0.6479(7) 0.3123(6) 0.066(3) Uani 1 1 d . . . . .
H11 H 1.0256 0.6004 0.2985 0.098 Uiso 1 1 calc R U . . .
HJ H 0.9117 0.6185 0.2917 0.098 Uiso 1 1 calc R U . . .
HK H 0.9822 0.6716 0.3776 0.098 Uiso 1 1 calc R U . . .
C6 C 0.9603(9) 1.3817(8) 0.3044(7) 0.081(3) Uani 0.580(8) 1 d G U P A 1
H6A H 0.9154 1.4079 0.2688 0.097 Uiso 0.580(8) 1 calc R U P A 1
C5 C 0.9246(7) 1.3178(9) 0.3578(8) 0.081(3) Uani 0.580(8) 1 d G U P A 1
H5A H 0.8552 1.3003 0.3587 0.098 Uiso 0.580(8) 1 calc R U P A 1
C4 C 0.9903(10) 1.2795(8) 0.4099(8) 0.080(3) Uani 0.580(8) 1 d G U P A 1
H4A H 0.9659 1.2359 0.4464 0.096 Uiso 0.580(8) 1 calc R U P A 1
C9 C 1.0918(9) 1.3052(8) 0.4087(7) 0.077(3) Uani 0.580(8) 1 d G U P A 1
H9A H 1.1368 1.2790 0.4443 0.093 Uiso 0.580(8) 1 calc R U P A 1
C8 C 1.1276(7) 1.3691(8) 0.3552(8) 0.074(3) Uani 0.580(8) 1 d G U P A 1
H8A H 1.1970 1.3866 0.3544 0.089 Uiso 0.580(8) 1 calc R U P A 1
C7 C 1.0618(9) 1.4074(7) 0.3031(7) 0.074(3) Uani 0.580(8) 1 d G U P A 1
H7A H 1.0862 1.4510 0.2666 0.089 Uiso 0.580(8) 1 calc R U P A 1
C8A C 0.9335(15) 1.4579(10) 0.4442(11) 0.088(5) Uani 0.420(8) 1 d G U P A -1
H8AA H 0.9142 1.5188 0.4673 0.105 Uiso 0.420(8) 1 calc R U P A -1
C7A C 0.8670(12) 1.3891(13) 0.3889(12) 0.086(3) Uani 0.420(8) 1 d G U P A -1
H7AA H 0.8023 1.4030 0.3743 0.103 Uiso 0.420(8) 1 calc R U P A -1
C6A C 0.8953(13) 1.3001(11) 0.3551(11) 0.084(3) Uani 0.420(8) 1 d G U P A -1
H6AA H 0.8499 1.2531 0.3174 0.101 Uiso 0.420(8) 1 calc R U P A -1
C5A C 0.9900(14) 1.2798(10) 0.3765(12) 0.080(3) Uani 0.420(8) 1 d G U P A -1
H5AA H 1.0094 1.2189 0.3534 0.096 Uiso 0.420(8) 1 calc R U P A -1
C4A C 1.0565(12) 1.3486(13) 0.4317(11) 0.086(3) Uani 0.420(8) 1 d G U P A -1
H4AA H 1.1213 1.3347 0.4464 0.103 Uiso 0.420(8) 1 calc R U P A -1
C9A C 1.0283(14) 1.4376(11) 0.4655(10) 0.091(5) Uani 0.420(8) 1 d G U P A -1
H9AA H 1.0737 1.4846 0.5033 0.109 Uiso 0.420(8) 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 S1 120.70(13) . . ?
N1 Zn1 S1 142.38(13) . . ?
N1 Zn1 N2 96.93(17) . . ?
C3 S1 Zn1 109.8(2) . . ?
C1 N3 C2 125.0(4) . . ?
C00F N2 Zn1 120.5(3) . . ?
C2 N2 Zn1 119.7(3) . . ?
C2 N2 C00F 118.3(4) . . ?
C1 N4 H4 116.2 . . ?
C1 N4 C00G 127.6(4) . . ?
C00G N4 H4 116.2 . . ?
C008 N5 H5 115.9 . . ?
C2 N5 H5 115.9 . . ?
C2 N5 C008 128.2(4) . . ?
C1 N1 Zn1 118.5(3) . . ?
C1 N1 C00C 117.5(4) . . ?
C00C N1 Zn1 123.5(3) . . ?
C009 C008 N5 120.8(4) . . ?
C009 C008 C00B 121.7(5) . . ?
C00B C008 N5 117.3(4) . . ?
C008 C009 C00E 123.1(4) . . ?
C00K C009 C008 117.7(4) . . ?
C00K C009 C00E 119.1(4) . . ?
N3 C1 N4 115.7(4) . . ?
N3 C1 N1 127.4(4) . . ?
N1 C1 N4 116.9(4) . . ?
C008 C00B C00R 120.1(5) . . ?
C00D C00B C008 118.3(5) . . ?
C00D C00B C00R 121.5(4) . . ?
C00U C00C N1 117.7(5) . . ?
C00Y C00C N1 120.5(5) . . ?
C00Y C00C C00U 121.7(5) . . ?
C00B C00D H00D 119.4 . . ?
C00B C00D C00L 121.1(5) . . ?
C00L C00D H00D 119.4 . . ?
C009 C00E H00E 108.2 . . ?
C009 C00E C00Z 111.1(4) . . ?
C009 C00E C015 111.2(4) . . ?
C00Z C00E H00E 108.2 . . ?
C015 C00E H00E 108.2 . . ?
C015 C00E C00Z 109.9(4) . . ?
C00M C00F N2 120.3(4) . . ?
C00M C00F C00T 121.6(5) . . ?
C00T C00F N2 118.0(5) . . ?
C00H C00G N4 120.5(4) . . ?
C00H C00G C00I 121.8(5) . . ?
C00I C00G N4 117.6(4) . . ?
C00G C00H C00P 122.3(5) . . ?
C00Q C00H C00G 117.6(5) . . ?
C00Q C00H C00P 120.0(5) . . ?
C00G C00I C00S 119.8(4) . . ?
C00N C00I C00G 118.2(5) . . ?
C00N C00I C00S 121.9(5) . . ?
N3 C2 N2 125.8(4) . . ?
N3 C2 N5 116.1(4) . . ?
N2 C2 N5 118.1(4) . . ?
C009 C00K H00K 119.2 . . ?
C00L C00K C009 121.7(5) . . ?
C00L C00K H00K 119.2 . . ?
C00D C00L H00L 120.3 . . ?
C00K C00L C00D 119.5(5) . . ?
C00K C00L H00L 120.3 . . ?
C00F C00M C013 122.3(5) . . ?
C00V C00M C00F 117.7(5) . . ?
C00V C00M C013 119.9(5) . . ?
C00I C00N H00N 119.4 . . ?
C00X C00N C00I 121.1(5) . . ?
C00X C00N H00N 119.4 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
C00S C00O H00A 109.5 . . ?
C00S C00O H00B 109.5 . . ?
C00S C00O H00C 109.5 . . ?
C00H C00P H00P 107.6 . . ?
C00H C00P C012 110.6(4) . . ?
C00H C00P C017 112.1(5) . . ?
C012 C00P H00P 107.6 . . ?
C012 C00P C017 111.2(4) . . ?
C017 C00P H00P 107.6 . . ?
C00H C00Q H00Q 119.3 . . ?
C00X C00Q C00H 121.5(5) . . ?
C00X C00Q H00Q 119.3 . . ?
C00B C00R H00R 107.6 . . ?
C00B C00R C00W 111.0(4) . . ?
C00B C00R C014 113.5(5) . . ?
C00W C00R H00R 107.6 . . ?
C014 C00R H00R 107.6 . . ?
C014 C00R C00W 109.3(4) . . ?
C00I C00S C00O 113.4(4) . . ?
C00I C00S H00S 107.5 . . ?
C00I C00S C01A 110.8(4) . . ?
C00O C00S H00S 107.5 . . ?
C00O C00S C01A 109.9(4) . . ?
C01A C00S H00S 107.5 . . ?
C00F C00T C01K 120.9(5) . . ?
C016 C00T C00F 117.5(5) . . ?
C016 C00T C01K 121.6(5) . . ?
C00C C00U C011 120.6(5) . . ?
C01H C00U C00C 118.2(5) . . ?
C01H C00U C011 121.3(5) . . ?
C00M C00V H00V 119.3 . . ?
C019 C00V C00M 121.4(5) . . ?
C019 C00V H00V 119.3 . . ?
C00R C00W H00F 109.5 . . ?
C00R C00W H00G 109.5 . . ?
C00R C00W H00H 109.5 . . ?
H00F C00W H00G 109.5 . . ?
H00F C00W H00H 109.5 . . ?
H00G C00W H00H 109.5 . . ?
C00N C00X H00X 120.1 . . ?
C00Q C00X C00N 119.7(5) . . ?
C00Q C00X H00X 120.1 . . ?
C00C C00Y C018 122.0(5) . . ?
C01B C00Y C00C 117.5(5) . . ?
C01B C00Y C018 120.5(5) . . ?
C00E C00Z H00I 109.5 . . ?
C00E C00Z H00J 109.5 . . ?
C00E C00Z H00M 109.5 . . ?
H00I C00Z H00J 109.5 . . ?
H00I C00Z H00M 109.5 . . ?
H00J C00Z H00M 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C011 C010 H01A 109.5 . . ?
C011 C010 H01B 109.5 . . ?
C011 C010 H01C 109.5 . . ?
C00U C011 C010 111.4(5) . . ?
C00U C011 H011 107.4 . . ?
C00U C011 C01P 114.1(5) . . ?
C010 C011 H011 107.4 . . ?
C01P C011 C010 108.8(5) . . ?
C01P C011 H011 107.4 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
C00P C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00M C013 H013 107.7 . . ?
C00M C013 C01D 111.4(4) . . ?
C00M C013 C01I 111.3(5) . . ?
C01D C013 H013 107.7 . . ?
C01D C013 C01I 110.8(5) . . ?
C01I C013 H013 107.7 . . ?
C00R C014 H01G 109.5 . . ?
C00R C014 H01H 109.5 . . ?
C00R C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00E C015 H01J 109.5 . . ?
C00E C015 H01K 109.5 . . ?
C00E C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00T C016 H016 119.4 . . ?
C019 C016 C00T 121.3(5) . . ?
C019 C016 H016 119.4 . . ?
C00P C017 H01M 109.5 . . ?
C00P C017 H01N 109.5 . . ?
C00P C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00Y C018 H018 107.5 . . ?
C00Y C018 C01O 112.1(5) . . ?
C00Y C018 C01Q 110.8(5) . . ?
C01O C018 H018 107.5 . . ?
C01Q C018 H018 107.5 . . ?
C01Q C018 C01O 111.2(6) . . ?
C00V C019 C016 120.5(5) . . ?
C00V C019 H019 119.8 . . ?
C016 C019 H019 119.8 . . ?
C00S C01A H01P 109.5 . . ?
C00S C01A H01Q 109.5 . . ?
C00S C01A H01R 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C00Y C01B H01S 119.4 . . ?
C01C C01B C00Y 121.2(6) . . ?
C01C C01B H01S 119.4 . . ?
C01B C01C H01T 119.8 . . ?
C01B C01C C01H 120.4(5) . . ?
C01H C01C H01T 119.8 . . ?
C013 C01D H01U 109.5 . . ?
C013 C01D H01V 109.5 . . ?
C013 C01D H01W 109.5 . . ?
H01U C01D H01V 109.5 . . ?
H01U C01D H01W 109.5 . . ?
H01V C01D H01W 109.5 . . ?
C3 C01E H01X 119.7 . . ?
C01N C01E H01X 119.7 . . ?
C01N C01E C3 120.7(6) . . ?
C01G C01F H01Y 120.3 . . ?
C01G C01F C01N 119.4(5) . . ?
C01N C01F H01Y 120.3 . . ?
C01F C01G H01Z 119.9 . . ?
C01F C01G C01L 120.1(6) . . ?
C01L C01G H01Z 119.9 . . ?
C00U C01H H01 119.5 . . ?
C01C C01H C00U 121.0(6) . . ?
C01C C01H H01 119.5 . . ?
C013 C01I H1 109.5 . . ?
C013 C01I H 109.5 . . ?
C013 C01I HA 109.5 . . ?
H1 C01I H 109.5 . . ?
H1 C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
C01E C3 S1 115.6(5) . . ?
C01L C3 S1 125.2(5) . . ?
C01L C3 C01E 119.2(5) . . ?
C00T C01K H2 107.5 . . ?
C00T C01K C01M 113.9(5) . . ?
C00T C01K C01R 110.3(6) . . ?
C01M C01K H2 107.5 . . ?
C01R C01K H2 107.5 . . ?
C01R C01K C01M 110.0(6) . . ?
C01G C01L H3 119.7 . . ?
C3 C01L C01G 120.5(6) . . ?
C3 C01L H3 119.7 . . ?
C01K C01M H6 109.5 . . ?
C01K C01M HB 109.5 . . ?
C01K C01M HC 109.5 . . ?
H6 C01M HB 109.5 . . ?
H6 C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
C01E C01N C01F 120.1(6) . . ?
C01E C01N H7 120.0 . . ?
C01F C01N H7 120.0 . . ?
C018 C01O H8 109.5 . . ?
C018 C01O HD 109.5 . . ?
C018 C01O HE 109.5 . . ?
H8 C01O HD 109.5 . . ?
H8 C01O HE 109.5 . . ?
HD C01O HE 109.5 . . ?
C011 C01P H9 109.5 . . ?
C011 C01P HF 109.5 . . ?
C011 C01P HG 109.5 . . ?
H9 C01P HF 109.5 . . ?
H9 C01P HG 109.5 . . ?
HF C01P HG 109.5 . . ?
C018 C01Q H10 109.5 . . ?
C018 C01Q HH 109.5 . . ?
C018 C01Q HI 109.5 . . ?
H10 C01Q HH 109.5 . . ?
H10 C01Q HI 109.5 . . ?
HH C01Q HI 109.5 . . ?
C01K C01R H11 109.5 . . ?
C01K C01R HJ 109.5 . . ?
C01K C01R HK 109.5 . . ?
H11 C01R HJ 109.5 . . ?
H11 C01R HK 109.5 . . ?
HJ C01R HK 109.5 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C7A 48.5(9) . . ?
C5 C6 C6A 11.8(8) . . ?
C7 C6 H6A 120.0 . . ?
C7 C6 C7A 136.8(8) . . ?
C7 C6 C6A 130.9(9) . . ?
C7A C6 H6A 86.2 . . ?
C6A C6 H6A 108.9 . . ?
C6A C6 C7A 46.2(6) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C4A 88.3(6) . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 C4A 37.1(6) . . ?
C7A C5 C6 82.6(12) . . ?
C7A C5 H5A 62.5 . . ?
C7A C5 C4 126.2(11) . . ?
C7A C5 C4A 107.2(10) . . ?
C5A C5 C6 106.9(11) . . ?
C5A C5 H5A 130.4 . . ?
C5A C5 C4 20.2(11) . . ?
C5A C5 C7A 144.1(17) . . ?
C5A C5 C4A 40.9(6) . . ?
C4A C5 H5A 145.9 . . ?
C5 C4 H4A 120.0 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C6A 15.3(8) . . ?
C9 C4 H4A 120.0 . . ?
C9 C4 C6A 134.5(9) . . ?
C6A C4 H4A 105.3 . . ?
C5A C4 C5 52(3) . . ?
C5A C4 H4A 135.8 . . ?
C5A C4 C9 85(3) . . ?
C5A C4 C6A 58(3) . . ?
C5A C4 C4A 95(3) . . ?
C4A C4 C5 100.8(9) . . ?
C4A C4 H4A 127.3 . . ?
C4A C4 C9 37.6(9) . . ?
C4A C4 C6A 115.4(13) . . ?
C4 C9 H9A 120.0 . . ?
C4 C9 C5A 20.5(9) . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 C5A 103.5(9) . . ?
C5A C9 H9A 134.7 . . ?
C4A C9 C4 62.4(15) . . ?
C4A C9 H9A 122.4 . . ?
C4A C9 C8 85.9(15) . . ?
C4A C9 C5A 69.5(15) . . ?
C9 C8 H8A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C4A 32.9(7) . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 C4A 98.5(7) . . ?
C4A C8 H8A 133.8 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C6 C7A H7AA 120.6 . . ?
C5 C7A C6 48.8(7) . . ?
C5 C7A C8A 103.5(8) . . ?
C5 C7A H7AA 135.6 . . ?
C5 C7A C6A 18.4(8) . . ?
C8A C7A C6 87.7(7) . . ?
C8A C7A H7AA 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A C6 62.0(8) . . ?
C6A C7A H7AA 120.0 . . ?
C6 C6A H6AA 116.8 . . ?
C4 C6A C6 93.9(10) . . ?
C4 C6A H6AA 125.3 . . ?
C7A C6A C6 71.8(8) . . ?
C7A C6A C4 111.9(7) . . ?
C7A C6A H6AA 120.0 . . ?
C5A C6A C6 82.0(8) . . ?
C5A C6A C4 17.9(8) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C5 C5A C9 137.6(15) . . ?
C5 C5A C6A 16.9(10) . . ?
C5 C5A H5AA 132.4 . . ?
C5 C5A C4A 106.4(9) . . ?
C4 C5A C5 108(3) . . ?
C4 C5A C9 75(3) . . ?
C4 C5A C6A 104(3) . . ?
C4 C5A H5AA 101.5 . . ?
C4 C5A C4A 64(3) . . ?
C9 C5A H5AA 85.3 . . ?
C6A C5A C9 153.8(9) . . ?
C6A C5A H5AA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A C9 35.5(9) . . ?
C4A C5A H5AA 120.0 . . ?
C5 C4A H4AA 151.6 . . ?
C4 C4A C5 42.1(6) . . ?
C4 C4A C8 116.0(13) . . ?
C4 C4A C5A 21.2(10) . . ?
C4 C4A H4AA 117.2 . . ?
C4 C4A C9A 118.4(11) . . ?
C9 C4A C5 105.0(15) . . ?
C9 C4A C4 80.0(16) . . ?
C9 C4A C8 61.3(13) . . ?
C9 C4A C5A 75.0(17) . . ?
C9 C4A H4AA 46.7 . . ?
C9 C4A C9A 160.9(19) . . ?
C8 C4A C5 99.7(9) . . ?
C8 C4A H4AA 70.3 . . ?
C5A C4A C5 32.7(6) . . ?
C5A C4A C8 96.3(10) . . ?
C5A C4A H4AA 120.0 . . ?
C9A C4A C5 87.8(6) . . ?
C9A C4A C8 103.2(11) . . ?
C9A C4A C5A 120.0 . . ?
C9A C4A H4AA 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C4A C9A C8A 120.0 . . ?
C4A C9A H9AA 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.2147(15) . ?
Zn1 N2 1.926(4) . ?
Zn1 N1 1.917(4) . ?
S1 C3 1.756(6) . ?
N3 C1 1.333(6) . ?
N3 C2 1.337(6) . ?
N2 C00F 1.445(6) . ?
N2 C2 1.338(6) . ?
N4 H4 0.8800 . ?
N4 C1 1.367(6) . ?
N4 C00G 1.425(6) . ?
N5 H5 0.8800 . ?
N5 C008 1.430(6) . ?
N5 C2 1.361(6) . ?
N1 C1 1.347(6) . ?
N1 C00C 1.440(6) . ?
C008 C009 1.400(7) . ?
C008 C00B 1.413(7) . ?
C009 C00E 1.519(7) . ?
C009 C00K 1.394(7) . ?
C00B C00D 1.386(8) . ?
C00B C00R 1.516(7) . ?
C00C C00U 1.409(8) . ?
C00C C00Y 1.406(8) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.391(8) . ?
C00E H00E 1.0000 . ?
C00E C00Z 1.535(7) . ?
C00E C015 1.535(7) . ?
C00F C00M 1.410(7) . ?
C00F C00T 1.420(7) . ?
C00G C00H 1.402(7) . ?
C00G C00I 1.408(7) . ?
C00H C00P 1.514(7) . ?
C00H C00Q 1.395(8) . ?
C00I C00N 1.388(7) . ?
C00I C00S 1.524(7) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.390(8) . ?
C00L H00L 0.9500 . ?
C00M C00V 1.407(7) . ?
C00M C013 1.520(7) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.387(8) . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C00O C00S 1.530(7) . ?
C00P H00P 1.0000 . ?
C00P C012 1.525(7) . ?
C00P C017 1.528(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.387(8) . ?
C00R H00R 1.0000 . ?
C00R C00W 1.539(7) . ?
C00R C014 1.534(7) . ?
C00S H00S 1.0000 . ?
C00S C01A 1.533(7) . ?
C00T C016 1.395(8) . ?
C00T C01K 1.512(8) . ?
C00U C011 1.522(8) . ?
C00U C01H 1.389(8) . ?
C00V H00V 0.9500 . ?
C00V C019 1.367(9) . ?
C00W H00F 0.9800 . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00X H00X 0.9500 . ?
C00Y C018 1.519(8) . ?
C00Y C01B 1.405(8) . ?
C00Z H00I 0.9800 . ?
C00Z H00J 0.9800 . ?
C00Z H00M 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C010 C011 1.537(8) . ?
C011 H011 1.0000 . ?
C011 C01P 1.535(8) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H013 1.0000 . ?
C013 C01D 1.526(8) . ?
C013 C01I 1.532(8) . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H016 0.9500 . ?
C016 C019 1.392(9) . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H018 1.0000 . ?
C018 C01O 1.532(9) . ?
C018 C01Q 1.532(9) . ?
C019 H019 0.9500 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H01S 0.9500 . ?
C01B C01C 1.375(10) . ?
C01C H01T 0.9500 . ?
C01C C01H 1.385(9) . ?
C01D H01U 0.9800 . ?
C01D H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01E H01X 0.9500 . ?
C01E C3 1.388(8) . ?
C01E C01N 1.376(9) . ?
C01F H01Y 0.9500 . ?
C01F C01G 1.378(9) . ?
C01F C01N 1.395(9) . ?
C01G H01Z 0.9500 . ?
C01G C01L 1.394(8) . ?
C01H H01 0.9500 . ?
C01I H1 0.9800 . ?
C01I H 0.9800 . ?
C01I HA 0.9800 . ?
C3 C01L 1.375(8) . ?
C01K H2 1.0000 . ?
C01K C01M 1.528(9) . ?
C01K C01R 1.520(10) . ?
C01L H3 0.9500 . ?
C01M H6 0.9800 . ?
C01M HB 0.9800 . ?
C01M HC 0.9800 . ?
C01N H7 0.9500 . ?
C01O H8 0.9800 . ?
C01O HD 0.9800 . ?
C01O HE 0.9800 . ?
C01P H9 0.9800 . ?
C01P HF 0.9800 . ?
C01P HG 0.9800 . ?
C01Q H10 0.9800 . ?
C01Q HH 0.9800 . ?
C01Q HI 0.9800 . ?
C01R H11 0.9800 . ?
C01R HJ 0.9800 . ?
C01R HK 0.9800 . ?
C6 H6A 0.9500 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C6 C7A 1.83(2) . ?
C6 C6A 1.70(2) . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C5 C7A 1.38(2) . ?
C5 C5A 1.15(2) . ?
C5 C4A 2.04(2) . ?
C4 H4A 0.9500 . ?
C4 C9 1.3900 . ?
C4 C6A 1.59(3) . ?
C4 C5A 0.50(2) . ?
C4 C4A 1.25(2) . ?
C9 H9A 0.9500 . ?
C9 C8 1.3900 . ?
C9 C5A 1.43(2) . ?
C9 C4A 0.86(2) . ?
C8 H8A 0.9500 . ?
C8 C7 1.3900 . ?
C8 C4A 1.58(2) . ?
C7 H7A 0.9500 . ?
C8A H8AA 0.9500 . ?
C8A C7A 1.3900 . ?
C8A C9A 1.3900 . ?
C7A H7AA 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6AA 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4AA 0.9500 . ?
C4A C9A 1.3900 . ?
C9A H9AA 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C3 C01E -161.8(4) . . . . ?
Zn1 S1 C3 C01L 18.5(6) . . . . ?
Zn1 N2 C00F C00M 77.4(5) . . . . ?
Zn1 N2 C00F C00T -102.4(5) . . . . ?
Zn1 N2 C2 N3 25.2(6) . . . . ?
Zn1 N2 C2 N5 -157.0(3) . . . . ?
Zn1 N1 C1 N3 24.5(6) . . . . ?
Zn1 N1 C1 N4 -157.6(3) . . . . ?
Zn1 N1 C00C C00U -97.6(5) . . . . ?
Zn1 N1 C00C C00Y 79.7(6) . . . . ?
S1 C3 C01L C01G -179.0(5) . . . . ?
N2 C00F C00M C00V -177.8(5) . . . . ?
N2 C00F C00M C013 2.6(7) . . . . ?
N2 C00F C00T C016 178.1(5) . . . . ?
N2 C00F C00T C01K -0.2(7) . . . . ?
N4 C00G C00H C00P -4.2(7) . . . . ?
N4 C00G C00H C00Q -180.0(4) . . . . ?
N4 C00G C00I C00N 178.6(4) . . . . ?
N4 C00G C00I C00S 0.6(7) . . . . ?
N5 C008 C009 C00E -2.0(7) . . . . ?
N5 C008 C009 C00K -177.6(4) . . . . ?
N5 C008 C00B C00D 177.2(4) . . . . ?
N5 C008 C00B C00R -0.3(7) . . . . ?
N1 C00C C00U C011 -2.7(7) . . . . ?
N1 C00C C00U C01H 176.1(5) . . . . ?
N1 C00C C00Y C018 3.8(8) . . . . ?
N1 C00C C00Y C01B -176.7(5) . . . . ?
C008 N5 C2 N3 1.4(7) . . . . ?
C008 N5 C2 N2 -176.6(4) . . . . ?
C008 C009 C00E C00Z 125.4(5) . . . . ?
C008 C009 C00E C015 -111.9(5) . . . . ?
C008 C009 C00K C00L 1.0(7) . . . . ?
C008 C00B C00D C00L 0.2(7) . . . . ?
C008 C00B C00R C00W 79.6(6) . . . . ?
C008 C00B C00R C014 -156.9(5) . . . . ?
C009 C008 C00B C00D 1.4(7) . . . . ?
C009 C008 C00B C00R -176.1(4) . . . . ?
C009 C00K C00L C00D 0.5(8) . . . . ?
C1 N3 C2 N2 -15.5(7) . . . . ?
C1 N3 C2 N5 166.7(4) . . . . ?
C1 N4 C00G C00H -64.5(6) . . . . ?
C1 N4 C00G C00I 119.6(5) . . . . ?
C1 N1 C00C C00U 90.7(6) . . . . ?
C1 N1 C00C C00Y -92.0(6) . . . . ?
C00B C008 C009 C00E 173.7(4) . . . . ?
C00B C008 C009 C00K -1.9(7) . . . . ?
C00B C00D C00L C00K -1.1(8) . . . . ?
C00C N1 C1 N3 -163.3(5) . . . . ?
C00C N1 C1 N4 14.6(6) . . . . ?
C00C C00U C011 C010 83.0(6) . . . . ?
C00C C00U C011 C01P -153.3(5) . . . . ?
C00C C00U C01H C01C 1.1(8) . . . . ?
C00C C00Y C018 C01O 125.9(6) . . . . ?
C00C C00Y C018 C01Q -109.3(6) . . . . ?
C00C C00Y C01B C01C 0.2(9) . . . . ?
C00D C00B C00R C00W -97.8(6) . . . . ?
C00D C00B C00R C014 25.7(7) . . . . ?
C00E C009 C00K C00L -174.9(5) . . . . ?
C00F N2 C2 N3 -168.9(4) . . . . ?
C00F N2 C2 N5 8.9(6) . . . . ?
C00F C00M C00V C019 -1.4(8) . . . . ?
C00F C00M C013 C01D 117.0(5) . . . . ?
C00F C00M C013 C01I -118.8(5) . . . . ?
C00F C00T C016 C019 0.8(8) . . . . ?
C00F C00T C01K C01M -149.5(5) . . . . ?
C00F C00T C01K C01R 86.2(7) . . . . ?
C00G N4 C1 N3 2.6(7) . . . . ?
C00G N4 C1 N1 -175.5(4) . . . . ?
C00G C00H C00P C012 -102.8(6) . . . . ?
C00G C00H C00P C017 132.5(5) . . . . ?
C00G C00H C00Q C00X 2.5(7) . . . . ?
C00G C00I C00N C00X 0.6(7) . . . . ?
C00G C00I C00S C00O -156.2(4) . . . . ?
C00G C00I C00S C01A 79.6(6) . . . . ?
C00H C00G C00I C00N 2.8(7) . . . . ?
C00H C00G C00I C00S -175.3(4) . . . . ?
C00H C00Q C00X C00N 0.7(8) . . . . ?
C00I C00G C00H C00P 171.5(4) . . . . ?
C00I C00G C00H C00Q -4.3(7) . . . . ?
C00I C00N C00X C00Q -2.3(8) . . . . ?
C2 N3 C1 N4 168.6(4) . . . . ?
C2 N3 C1 N1 -13.4(7) . . . . ?
C2 N2 C00F C00M -88.4(6) . . . . ?
C2 N2 C00F C00T 91.8(6) . . . . ?
C2 N5 C008 C009 -65.7(7) . . . . ?
C2 N5 C008 C00B 118.4(5) . . . . ?
C00K C009 C00E C00Z -59.0(6) . . . . ?
C00K C009 C00E C015 63.7(6) . . . . ?
C00M C00F C00T C016 -1.7(8) . . . . ?
C00M C00F C00T C01K 180.0(5) . . . . ?
C00M C00V C019 C016 0.6(9) . . . . ?
C00N C00I C00S C00O 25.8(7) . . . . ?
C00N C00I C00S C01A -98.4(6) . . . . ?
C00P C00H C00Q C00X -173.3(5) . . . . ?
C00Q C00H C00P C012 72.9(6) . . . . ?
C00Q C00H C00P C017 -51.9(6) . . . . ?
C00R C00B C00D C00L 177.7(5) . . . . ?
C00S C00I C00N C00X 178.6(5) . . . . ?
C00T C00F C00M C00V 2.0(7) . . . . ?
C00T C00F C00M C013 -177.7(5) . . . . ?
C00T C016 C019 C00V -0.2(9) . . . . ?
C00U C00C C00Y C018 -179.0(5) . . . . ?
C00U C00C C00Y C01B 0.5(8) . . . . ?
C00V C00M C013 C01D -62.7(6) . . . . ?
C00V C00M C013 C01I 61.5(7) . . . . ?
C00Y C00C C00U C011 -180.0(5) . . . . ?
C00Y C00C C00U C01H -1.2(8) . . . . ?
C00Y C01B C01C C01H -0.3(9) . . . . ?
C011 C00U C01H C01C 179.9(5) . . . . ?
C013 C00M C00V C019 178.3(5) . . . . ?
C016 C00T C01K C01M 32.3(8) . . . . ?
C016 C00T C01K C01R -92.0(7) . . . . ?
C018 C00Y C01B C01C 179.8(6) . . . . ?
C01B C00Y C018 C01O -53.7(8) . . . . ?
C01B C00Y C018 C01Q 71.2(7) . . . . ?
C01B C01C C01H C00U -0.4(9) . . . . ?
C01E C3 C01L C01G 1.4(9) . . . . ?
C01F C01G C01L C3 -1.8(9) . . . . ?
C01G C01F C01N C01E 0.2(10) . . . . ?
C01H C00U C011 C010 -95.7(6) . . . . ?
C01H C00U C011 C01P 28.0(7) . . . . ?
C3 C01E C01N C01F -0.6(10) . . . . ?
C01K C00T C016 C019 179.1(6) . . . . ?
C01N C01E C3 S1 -179.9(5) . . . . ?
C01N C01E C3 C01L -0.2(9) . . . . ?
C01N C01F C01G C01L 1.0(9) . . . . ?
C6 C5 C4 C9 0.0 . . . . ?
C6 C5 C4 C6A -163(3) . . . . ?
C6 C5 C4 C5A -53(3) . . . . ?
C6 C5 C4 C4A 34.8(9) . . . . ?
C6 C5 C7A C8A -74.7(9) . . . . ?
C6 C5 C7A C6A 131(3) . . . . ?
C6 C5 C5A C4 133(3) . . . . ?
C6 C5 C5A C9 46(3) . . . . ?
C6 C5 C5A C6A -148(4) . . . . ?
C6 C5 C5A C4A 66.4(12) . . . . ?
C6 C7A C6A C4 86.9(11) . . . . ?
C6 C7A C6A C5A 69.0(7) . . . . ?
C6 C6A C5A C5 25(3) . . . . ?
C6 C6A C5A C4 131(2) . . . . ?
C6 C6A C5A C9 47(3) . . . . ?
C6 C6A C5A C4A 63.6(7) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7A C8A 110.2(8) . . . . ?
C5 C6 C7A C6A -15.8(10) . . . . ?
C5 C6 C6A C4 -16(3) . . . . ?
C5 C6 C6A C7A 96(4) . . . . ?
C5 C6 C6A C5A -29(4) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C5 C4 C9 C5A -39(2) . . . . ?
C5 C4 C9 C4A 66.7(15) . . . . ?
C5 C4 C6A C6 12(2) . . . . ?
C5 C4 C6A C7A -60(3) . . . . ?
C5 C4 C6A C5A 61(4) . . . . ?
C5 C4 C5A C9 135.8(19) . . . . ?
C5 C4 C5A C6A -17.1(11) . . . . ?
C5 C4 C5A C4A 100(2) . . . . ?
C5 C4 C4A C9 -125.9(11) . . . . ?
C5 C4 C4A C8 -74.9(13) . . . . ?
C5 C4 C4A C5A -52(3) . . . . ?
C5 C4 C4A C9A 48.5(11) . . . . ?
C5 C7A C6A C6 -40(3) . . . . ?
C5 C7A C6A C4 47(3) . . . . ?
C5 C7A C6A C5A 29(3) . . . . ?
C5 C5A C4A C4 103(3) . . . . ?
C5 C5A C4A C9 -156(2) . . . . ?
C5 C5A C4A C8 -98.1(16) . . . . ?
C5 C5A C4A C9A 11.0(11) . . . . ?
C5 C4A C9A C8A 5.9(6) . . . . ?
C4 C5 C7A C6 122.0(8) . . . . ?
C4 C5 C7A C8A 47.3(15) . . . . ?
C4 C5 C7A C6A -107(4) . . . . ?
C4 C5 C5A C9 -87(3) . . . . ?
C4 C5 C5A C6A 78(5) . . . . ?
C4 C5 C5A C4A -67(3) . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C4 C9 C8 C4A 54.7(13) . . . . ?
C4 C9 C5A C5 101(3) . . . . ?
C4 C9 C5A C6A 91(3) . . . . ?
C4 C9 C5A C4A 66(3) . . . . ?
C4 C9 C4A C5 -34.2(6) . . . . ?
C4 C9 C4A C8 -127.1(7) . . . . ?
C4 C9 C4A C5A -21.1(11) . . . . ?
C4 C9 C4A C9A -165(5) . . . . ?
C4 C6A C5A C5 -106(5) . . . . ?
C4 C6A C5A C9 -84(3) . . . . ?
C4 C6A C5A C4A -67(2) . . . . ?
C4 C5A C4A C5 -103(3) . . . . ?
C4 C5A C4A C9 101(3) . . . . ?
C4 C5A C4A C8 159(3) . . . . ?
C4 C5A C4A C9A -92(3) . . . . ?
C4 C4A C9A C8A -24.2(11) . . . . ?
C9 C4 C6A C6 -9.0(17) . . . . ?
C9 C4 C6A C7A -80.9(16) . . . . ?
C9 C4 C6A C5A 39(2) . . . . ?
C9 C4 C5A C5 -135.8(19) . . . . ?
C9 C4 C5A C6A -152.9(11) . . . . ?
C9 C4 C5A C4A -36.1(12) . . . . ?
C9 C4 C4A C5 125.9(11) . . . . ?
C9 C4 C4A C8 51.0(10) . . . . ?
C9 C4 C4A C5A 74(3) . . . . ?
C9 C4 C4A C9A 174(2) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C8 C4A C5 -101.9(14) . . . . ?
C9 C8 C4A C4 -60.9(13) . . . . ?
C9 C8 C4A C5A -69.1(15) . . . . ?
C9 C8 C4A C9A 168.1(16) . . . . ?
C9 C5A C4A C5 156(2) . . . . ?
C9 C5A C4A C4 -101(3) . . . . ?
C9 C5A C4A C8 58.0(12) . . . . ?
C9 C5A C4A C9A 167.1(19) . . . . ?
C9 C4A C9A C8A 139(5) . . . . ?
C8 C9 C5A C5 -45(3) . . . . ?
C8 C9 C5A C4 -145.8(18) . . . . ?
C8 C9 C5A C6A -54(3) . . . . ?
C8 C9 C5A C4A -80.3(14) . . . . ?
C8 C9 C4A C5 92.9(10) . . . . ?
C8 C9 C4A C4 127.1(7) . . . . ?
C8 C9 C4A C5A 106.0(7) . . . . ?
C8 C9 C4A C9A -38(5) . . . . ?
C8 C4A C9A C8A 105.4(10) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C5 C7A 127.8(11) . . . . ?
C7 C6 C5 C5A -16.8(10) . . . . ?
C7 C6 C5 C4A 20.1(5) . . . . ?
C7 C6 C7A C5 -91.9(12) . . . . ?
C7 C6 C7A C8A 18.3(14) . . . . ?
C7 C6 C7A C6A -107.7(15) . . . . ?
C7 C6 C6A C4 8.5(16) . . . . ?
C7 C6 C6A C7A 120.3(12) . . . . ?
C7 C6 C6A C5A -5.0(11) . . . . ?
C7 C8 C4A C5 32.5(8) . . . . ?
C7 C8 C4A C4 73.5(14) . . . . ?
C7 C8 C4A C9 134.4(10) . . . . ?
C7 C8 C4A C5A 65.3(8) . . . . ?
C7 C8 C4A C9A -57.5(8) . . . . ?
C8A C7A C6A C6 -69.0(7) . . . . ?
C8A C7A C6A C4 17.8(9) . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C7A C6 C5 C4 -127.8(10) . . . . ?
C7A C6 C5 C5A -144.5(17) . . . . ?
C7A C6 C5 C4A -107.6(10) . . . . ?
C7A C6 C7 C8 59.8(13) . . . . ?
C7A C6 C6A C4 -111.8(8) . . . . ?
C7A C6 C6A C5A -125.3(3) . . . . ?
C7A C5 C4 C9 -103.8(13) . . . . ?
C7A C5 C4 C6A 93(3) . . . . ?
C7A C5 C4 C5A -157(3) . . . . ?
C7A C5 C4 C4A -69.1(16) . . . . ?
C7A C5 C5A C4 32(5) . . . . ?
C7A C5 C5A C9 -55(4) . . . . ?
C7A C5 C5A C6A 111(6) . . . . ?
C7A C5 C5A C4A -35(3) . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C7A C6A C5A C5 -39(4) . . . . ?
C7A C6A C5A C4 67(2) . . . . ?
C7A C6A C5A C9 -17(2) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C6 C5 C4 159(4) . . . . ?
C6A C6 C5 C7A -73(4) . . . . ?
C6A C6 C5 C5A 142(5) . . . . ?
C6A C6 C5 C4A 179(4) . . . . ?
C6A C6 C7 C8 -5.6(11) . . . . ?
C6A C6 C7A C5 15.8(10) . . . . ?
C6A C6 C7A C8A 126.0(4) . . . . ?
C6A C4 C9 C8 6.3(12) . . . . ?
C6A C4 C9 C5A -32.8(16) . . . . ?
C6A C4 C9 C4A 73(2) . . . . ?
C6A C4 C5A C5 17.1(11) . . . . ?
C6A C4 C5A C9 152.9(11) . . . . ?
C6A C4 C5A C4A 116.8(13) . . . . ?
C6A C4 C4A C5 -5.0(11) . . . . ?
C6A C4 C4A C9 -131.0(14) . . . . ?
C6A C4 C4A C8 -80.0(18) . . . . ?
C6A C4 C4A C5A -57(2) . . . . ?
C6A C4 C4A C9A 43.5(18) . . . . ?
C6A C5A C4A C5 -11.0(11) . . . . ?
C6A C5A C4A C4 92(3) . . . . ?
C6A C5A C4A C9 -167.1(19) . . . . ?
C6A C5A C4A C8 -109.2(11) . . . . ?
C6A C5A C4A C9A 0.0 . . . . ?
C5A C5 C4 C9 53(3) . . . . ?
C5A C5 C4 C6A -109(4) . . . . ?
C5A C5 C4 C4A 88(3) . . . . ?
C5A C5 C7A C6 109(3) . . . . ?
C5A C5 C7A C8A 34(3) . . . . ?
C5A C5 C7A C6A -121(5) . . . . ?
C5A C4 C9 C8 39(2) . . . . ?
C5A C4 C9 C4A 106(3) . . . . ?
C5A C4 C6A C6 -48(2) . . . . ?
C5A C4 C6A C7A -120(2) . . . . ?
C5A C4 C4A C5 52(3) . . . . ?
C5A C4 C4A C9 -74(3) . . . . ?
C5A C4 C4A C8 -23(4) . . . . ?
C5A C4 C4A C9A 100(3) . . . . ?
C5A C9 C8 C7 13.1(8) . . . . ?
C5A C9 C8 C4A 67.8(14) . . . . ?
C5A C9 C4A C5 -13.1(13) . . . . ?
C5A C9 C4A C4 21.1(11) . . . . ?
C5A C9 C4A C8 -106.0(7) . . . . ?
C5A C9 C4A C9A -144(4) . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
C4A C5 C4 C9 -34.8(9) . . . . ?
C4A C5 C4 C6A 163(4) . . . . ?
C4A C5 C4 C5A -88(3) . . . . ?
C4A C5 C7A C6 85.9(7) . . . . ?
C4A C5 C7A C8A 11.2(12) . . . . ?
C4A C5 C7A C6A -143(4) . . . . ?
C4A C5 C5A C4 67(3) . . . . ?
C4A C5 C5A C9 -20.4(19) . . . . ?
C4A C5 C5A C6A 145(3) . . . . ?
C4A C4 C9 C8 -66.7(15) . . . . ?
C4A C4 C9 C5A -106(3) . . . . ?
C4A C4 C6A C6 31.2(17) . . . . ?
C4A C4 C6A C7A -40.7(18) . . . . ?
C4A C4 C6A C5A 80(2) . . . . ?
C4A C4 C5A C5 -100(2) . . . . ?
C4A C4 C5A C9 36.1(12) . . . . ?
C4A C4 C5A C6A -116.8(13) . . . . ?
C4A C9 C8 C7 -54.7(13) . . . . ?
C4A C9 C5A C5 35(3) . . . . ?
C4A C9 C5A C4 -66(3) . . . . ?
C4A C9 C5A C6A 26(4) . . . . ?
C4A C8 C7 C6 -26.6(7) . . . . ?
C9A C8A C7A C6 -55.6(7) . . . . ?
C9A C8A C7A C5 -9.0(10) . . . . ?
C9A C8A C7A C6A 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90979
2 0.09021
