#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061050.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_7061050
loop_
_publ_author_name
'Naskar, Tilak'
'Pal, Nabhendu'
'Majumdar, Amit'
_publ_section_title
;
 Synthesis and redox reactions of binuclear zinc(ii)--thiolate complexes
 with elemental sulfur
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22406
_journal_page_last               22416
_journal_paper_doi               10.1039/D1NJ03012D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C45 H54 N10 O S Zn2, 2(B F4)'
_chemical_formula_sum            'C45 H54 B2 F8 N10 O S Zn2'
_chemical_formula_weight         1087.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.363(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2217(7)
_cell_length_b                   22.1402(12)
_cell_length_c                   15.7926(8)
_cell_measurement_reflns_used    15789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.25
_cell_volume                     4919.8(4)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         2.255
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1060P)²+22.1206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7295
_reflns_number_total             8713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2SEt
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7061050
_shelx_shelxl_version_number     2018/3
_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   0.827
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2-B1 \\sim F3-B1 \\sim F1A-B1 \\sim F1B-B1 \\sim F4A-B1 \\sim F4B-B1
 with sigma of 0.02
 F6B-B2B \\sim F6A-B2A \\sim F8A-B2A \\sim F8B-B2B \\sim F7B-B2B \\sim F7A-B2A
\\sim F5A-B2A \\sim F5B-B2B
 with sigma of 0.02
 C41-C36 \\sim C37-C36 \\sim C38A-C37 \\sim C38B-C37 \\sim C39A-C38A \\sim
C39B-C38B \\sim C40A-C39A ~
 C40B-C39B \\sim C41-C40B \\sim C41-C40A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12A)
Uanis(F1A) = Uanis(F1B)
Uanis(F4A) = Uanis(F4B)
Uanis(F8B) = Uanis(F8A) = Uanis(F7B) = Uanis(F7A)
Uanis(B2A) = Uanis(B2B) = Uanis(F6B) = Uanis(F6A)
Uanis(F5B) = Uanis(F5A)
Uanis(C36) = Uanis(C41) = Uanis(C40A) = Uanis(C40B) = Uanis(C39A) = Uanis(C39B)
= Uanis(C38B) = Uanis(C38A) = Uanis(C37)
Uanis(F2) = Uanis(F1A) = Uanis(F1B) = Uanis(F4A) = Uanis(F4B)
4. Others
 Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(H37A)=Sof(C38B)=
 Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(F1B)=Sof(F4B)=Sof(F5B)=
 Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(B2B)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(H37)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(F1A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=
 Sof(F7A)=Sof(F8A)=Sof(B2A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C11(H11C,H11D), C13(H13A,H13B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C32(H32C,H32D),
  C34(H34A,H34B), C42(H42A,H42B), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C37(H37A), C38A(H38A),
 C38B(H38B), C39A(H39A), C39B(H39B), C40A(H40A), C40B(H40B)
5.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C22(H22A,H22B,H22C), C33A(H33A,
 H33B,H33C), C33B(H33D,H33E,H33F), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.62913(4) 0.70577(3) 0.37771(4) 0.02795(19) Uani 1 1 d . . . . .
Zn2 Zn 0.57183(4) 0.71855(3) 0.57310(4) 0.0301(2) Uani 1 1 d . . . . .
S1 S 0.65470(13) 0.78461(8) 0.48533(12) 0.0504(4) Uani 1 1 d . . . . .
O1 O 0.5748(3) 0.66765(19) 0.4724(2) 0.0378(9) Uani 1 1 d . . . . .
N1 N 0.6073(3) 0.6031(2) 0.3339(3) 0.0296(10) Uani 1 1 d . . . . .
N2 N 0.7614(3) 0.6771(2) 0.3544(3) 0.0292(10) Uani 1 1 d . . . . .
N3 N 0.8680(4) 0.6038(2) 0.3516(4) 0.0460(13) Uani 1 1 d . . . . .
N4 N 0.5399(3) 0.7136(2) 0.2647(3) 0.0300(10) Uani 1 1 d . . . . .
N5 N 0.4697(3) 0.6736(2) 0.1427(3) 0.0363(11) Uani 1 1 d . . . . .
N6 N 0.5065(3) 0.6212(2) 0.6123(3) 0.0303(10) Uani 1 1 d . . . . .
N7 N 0.6538(3) 0.6952(2) 0.6831(3) 0.0320(10) Uani 1 1 d . . . . .
N8 N 0.7014(3) 0.6342(2) 0.7929(3) 0.0340(10) Uani 1 1 d . . . . .
N9 N 0.4448(3) 0.7403(2) 0.6080(3) 0.0343(10) Uani 1 1 d . . . . .
N10 N 0.2998(4) 0.7176(2) 0.6359(3) 0.0408(12) Uani 1 1 d . . . . .
C1 C 0.5609(4) 0.6046(3) 0.4750(3) 0.0356(13) Uani 1 1 d . . . . .
H1 H 0.621163 0.584853 0.501762 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5347(4) 0.5815(3) 0.3845(4) 0.0352(12) Uani 1 1 d . . . . .
H2A H 0.532743 0.536776 0.384315 0.042 Uiso 1 1 calc R . . . .
H2B H 0.471225 0.596733 0.359626 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6996(4) 0.5719(3) 0.3541(4) 0.0400(14) Uani 1 1 d . . . . .
H3A H 0.705448 0.540046 0.311237 0.048 Uiso 1 1 calc R . . . .
H3B H 0.704981 0.552848 0.411327 0.048 Uiso 1 1 calc R . . . .
C4 C 0.7757(4) 0.6182(3) 0.3528(4) 0.0359(13) Uani 1 1 d . . . . .
C5 C 0.8503(4) 0.7038(3) 0.3549(3) 0.0328(12) Uani 1 1 d . . . . .
C6 C 0.8774(4) 0.7637(3) 0.3571(4) 0.0371(13) Uani 1 1 d . . . . .
H6 H 0.832222 0.795331 0.356683 0.045 Uiso 1 1 calc R . . . .
C7 C 0.9735(5) 0.7757(3) 0.3601(4) 0.0454(15) Uani 1 1 d . . . . .
H7 H 0.994547 0.816460 0.362221 0.055 Uiso 1 1 calc R . . . .
C8 C 1.0403(5) 0.7294(4) 0.3600(4) 0.0523(17) Uani 1 1 d . . . . .
H8 H 1.105597 0.739441 0.362825 0.063 Uiso 1 1 calc R . . . .
C9 C 1.0140(5) 0.6700(4) 0.3558(5) 0.0533(17) Uani 1 1 d . . . . .
H9 H 1.059220 0.638553 0.354404 0.064 Uiso 1 1 calc R . . . .
C10 C 0.9176(4) 0.6578(3) 0.3538(4) 0.0424(14) Uani 1 1 d . . . . .
C11 C 0.9103(5) 0.5430(4) 0.3554(7) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.860494 0.514633 0.329277 0.090 Uiso 0.567(6) 1 calc R . P A 1
H11B H 0.960659 0.543156 0.318239 0.090 Uiso 0.567(6) 1 calc R . P A 1
H11C H 0.974103 0.546075 0.389830 0.090 Uiso 0.433(6) 1 calc R . P A 2
H11D H 0.871567 0.517065 0.388056 0.090 Uiso 0.433(6) 1 calc R . P A 2
C12A C 0.9463(10) 0.5208(7) 0.4271(10) 0.066(3) Uani 0.567(6) 1 d . . P A 1
H12A H 0.993848 0.548796 0.456094 0.099 Uiso 0.567(6) 1 calc GR . P A 1
H12B H 0.976548 0.482100 0.417937 0.099 Uiso 0.567(6) 1 calc GR . P A 1
H12C H 0.896086 0.514552 0.462713 0.099 Uiso 0.567(6) 1 calc GR . P A 1
C12B C 0.9206(13) 0.5134(9) 0.2838(13) 0.066(3) Uani 0.433(6) 1 d . . P A 2
H12D H 0.858295 0.508472 0.248706 0.099 Uiso 0.433(6) 1 calc GR . P A 2
H12E H 0.948393 0.473576 0.298342 0.099 Uiso 0.433(6) 1 calc GR . P A 2
H12F H 0.962505 0.536421 0.251731 0.099 Uiso 0.433(6) 1 calc GR . P A 2
C13 C 0.5713(4) 0.6045(3) 0.2419(3) 0.0368(13) Uani 1 1 d . . . . .
H13A H 0.523995 0.571854 0.227826 0.044 Uiso 1 1 calc R . . . .
H13B H 0.624371 0.597365 0.208945 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5266(4) 0.6637(3) 0.2177(3) 0.0329(12) Uani 1 1 d . . . . .
C15 C 0.4869(4) 0.7590(3) 0.2171(3) 0.0315(12) Uani 1 1 d . . . . .
C16 C 0.4735(4) 0.8194(3) 0.2359(4) 0.0351(12) Uani 1 1 d . . . . .
H16 H 0.502276 0.836771 0.288366 0.042 Uiso 1 1 calc R . . . .
C17 C 0.4161(4) 0.8534(3) 0.1748(4) 0.0412(14) Uani 1 1 d . . . . .
H17 H 0.405936 0.894969 0.185401 0.049 Uiso 1 1 calc R . . . .
C18 C 0.3735(4) 0.8278(3) 0.0986(4) 0.0453(15) Uani 1 1 d . . . . .
H18 H 0.334910 0.852421 0.058242 0.054 Uiso 1 1 calc R . . . .
C19 C 0.3851(4) 0.7687(3) 0.0798(4) 0.0469(16) Uani 1 1 d . . . . .
H19 H 0.355196 0.751504 0.027566 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4433(4) 0.7340(3) 0.1409(4) 0.0358(13) Uani 1 1 d . . . . .
C21 C 0.4393(5) 0.6275(3) 0.0762(4) 0.0470(15) Uani 1 1 d . . . . .
H21A H 0.490986 0.597600 0.075240 0.056 Uiso 1 1 calc R . . . .
H21B H 0.427712 0.647219 0.019379 0.056 Uiso 1 1 calc R . . . .
C22 C 0.3502(5) 0.5952(4) 0.0925(5) 0.0582(19) Uani 1 1 d . . . . .
H22A H 0.333092 0.564561 0.048096 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.298254 0.624412 0.091125 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.361427 0.575668 0.148704 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.4836(4) 0.5915(3) 0.5284(4) 0.0368(13) Uani 1 1 d . . . . .
H23A H 0.421959 0.606647 0.498801 0.044 Uiso 1 1 calc R . . . .
H23B H 0.478092 0.547367 0.536334 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5822(4) 0.5923(3) 0.6720(4) 0.0345(12) Uani 1 1 d . . . . .
H24A H 0.619533 0.564804 0.640322 0.041 Uiso 1 1 calc R . . . .
H24B H 0.553989 0.568272 0.714784 0.041 Uiso 1 1 calc R . . . .
C25 C 0.6454(4) 0.6403(3) 0.7159(3) 0.0316(12) Uani 1 1 d . . . . .
C26 C 0.7170(4) 0.7267(3) 0.7421(3) 0.0312(12) Uani 1 1 d . . . . .
C27 C 0.7450(4) 0.7870(3) 0.7432(4) 0.0387(14) Uani 1 1 d . . . . .
H27 H 0.724242 0.813098 0.696364 0.046 Uiso 1 1 calc R . . . .
C28 C 0.8037(4) 0.8076(3) 0.8143(4) 0.0462(16) Uani 1 1 d . . . . .
H28 H 0.823607 0.848621 0.816931 0.055 Uiso 1 1 calc R . . . .
C29 C 0.8343(4) 0.7691(3) 0.8823(4) 0.0483(16) Uani 1 1 d . . . . .
H29 H 0.875278 0.784657 0.930173 0.058 Uiso 1 1 calc R . . . .
C30 C 0.8073(4) 0.7089(3) 0.8829(4) 0.0443(15) Uani 1 1 d . . . . .
H30 H 0.828622 0.682882 0.929615 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7471(4) 0.6891(3) 0.8112(4) 0.0356(13) Uani 1 1 d . . . . .
C32 C 0.7110(5) 0.5807(3) 0.8472(4) 0.0481(16) Uani 1 1 d . . . . .
H32A H 0.653305 0.555417 0.834018 0.058 Uiso 0.567(6) 1 calc R . P A 1
H32B H 0.716542 0.593155 0.907963 0.058 Uiso 0.567(6) 1 calc R . P A 1
H32C H 0.775319 0.579293 0.881017 0.058 Uiso 0.433(6) 1 calc R . P A 2
H32D H 0.701845 0.543776 0.811603 0.058 Uiso 0.433(6) 1 calc R . P A 2
C33A C 0.7999(9) 0.5428(6) 0.8337(9) 0.057(3) Uani 0.567(6) 1 d . . P A 1
H33A H 0.790848 0.526047 0.775684 0.086 Uiso 0.567(6) 1 calc GR . P A 1
H33B H 0.808388 0.509759 0.875465 0.086 Uiso 0.567(6) 1 calc GR . P A 1
H33C H 0.856324 0.568718 0.841590 0.086 Uiso 0.567(6) 1 calc GR . P A 1
C33B C 0.6313(16) 0.5840(9) 0.9107(13) 0.076(6) Uani 0.433(6) 1 d . . P A 2
H33D H 0.641636 0.620235 0.946439 0.114 Uiso 0.433(6) 1 calc GR . P A 2
H33E H 0.636121 0.548047 0.947320 0.114 Uiso 0.433(6) 1 calc GR . P A 2
H33F H 0.567949 0.585642 0.876734 0.114 Uiso 0.433(6) 1 calc GR . P A 2
C34 C 0.4212(4) 0.6343(3) 0.6508(4) 0.0350(12) Uani 1 1 d . . . . .
H34A H 0.435226 0.629575 0.713665 0.042 Uiso 1 1 calc R . . . .
H34B H 0.370243 0.605360 0.628943 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3884(4) 0.6973(3) 0.6292(3) 0.0328(12) Uani 1 1 d . . . . .
C36 C 0.3912(5) 0.7928(3) 0.6036(4) 0.0503(9) Uani 1 1 d D . . . .
C37 C 0.4165(5) 0.8522(3) 0.5883(4) 0.0503(9) Uani 1 1 d D . . . .
H37 H 0.478386 0.859539 0.574728 0.060 Uiso 0.567(6) 1 calc R . P A 1
H37A H 0.478985 0.866341 0.585290 0.060 Uiso 0.433(6) 1 calc R . P A 2
C38A C 0.3575(8) 0.9006(5) 0.5917(9) 0.0503(9) Uani 0.567(6) 1 d D . P A 1
H38A H 0.377500 0.941020 0.584559 0.060 Uiso 0.567(6) 1 calc R . P A 1
C38B C 0.3318(9) 0.8886(7) 0.5779(11) 0.0503(9) Uani 0.433(6) 1 d D . P A 2
H38B H 0.340900 0.929773 0.564432 0.060 Uiso 0.433(6) 1 calc R . P A 2
C39A C 0.2668(9) 0.8864(5) 0.6063(8) 0.0503(9) Uani 0.567(6) 1 d D . P A 1
H39A H 0.221364 0.917948 0.604678 0.060 Uiso 0.567(6) 1 calc R . P A 1
C39B C 0.2377(11) 0.8724(7) 0.5847(10) 0.0503(9) Uani 0.433(6) 1 d D . P A 2
H39B H 0.188750 0.901879 0.576294 0.060 Uiso 0.433(6) 1 calc R . P A 2
C40A C 0.2390(9) 0.8283(5) 0.6232(8) 0.0503(9) Uani 0.567(6) 1 d D . P A 1
H40A H 0.177525 0.821637 0.638228 0.060 Uiso 0.567(6) 1 calc R . P A 1
C40B C 0.2162(11) 0.8130(6) 0.6038(10) 0.0503(9) Uani 0.433(6) 1 d D . P A 2
H40B H 0.154233 0.797851 0.606517 0.060 Uiso 0.433(6) 1 calc R . P A 2
C41 C 0.3004(5) 0.7789(3) 0.6184(4) 0.0503(9) Uani 1 1 d D . . . .
C42 C 0.2198(4) 0.6827(4) 0.6584(4) 0.0528(18) Uani 1 1 d . . . . .
H42A H 0.185632 0.706854 0.696956 0.063 Uiso 1 1 calc R . . . .
H42B H 0.243967 0.645663 0.689398 0.063 Uiso 1 1 calc R . . . .
C43 C 0.1515(6) 0.6653(5) 0.5789(6) 0.076(3) Uani 1 1 d . . . . .
H43A H 0.185868 0.642827 0.539560 0.114 Uiso 1 1 calc GR . . . .
H43B H 0.123840 0.701865 0.550519 0.114 Uiso 1 1 calc GR . . . .
H43C H 0.100640 0.639895 0.595373 0.114 Uiso 1 1 calc GR . . . .
C44 C 0.6026(6) 0.8570(4) 0.4545(5) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.535700 0.851073 0.428190 0.084 Uiso 1 1 calc R . . . .
H44B H 0.602747 0.882263 0.506183 0.084 Uiso 1 1 calc R . . . .
C45 C 0.6551(7) 0.8896(5) 0.3921(7) 0.088(3) Uani 1 1 d . . . . .
H45A H 0.653663 0.865224 0.340098 0.132 Uiso 1 1 calc GR . . . .
H45B H 0.721225 0.896013 0.418099 0.132 Uiso 1 1 calc GR . . . .
H45C H 0.624706 0.928644 0.377511 0.132 Uiso 1 1 calc GR . . . .
F1A F 0.2736(6) 0.5348(4) 0.5024(6) 0.0749(10) Uani 0.567(6) 1 d D . P A 1
F1B F 0.2493(9) 0.5535(5) 0.4925(8) 0.0749(10) Uani 0.433(6) 1 d D . P A 2
F2 F 0.2280(3) 0.46184(19) 0.4174(4) 0.0749(10) Uani 1 1 d D . . . .
F3 F 0.3143(3) 0.5358(2) 0.3685(4) 0.0784(15) Uani 1 1 d D . . . .
F4A F 0.1625(6) 0.5583(4) 0.3852(7) 0.0749(10) Uani 0.567(6) 1 d D . P A 1
F4B F 0.1524(7) 0.5372(5) 0.3625(9) 0.0749(10) Uani 0.433(6) 1 d D . P A 2
B1 B 0.2402(4) 0.5233(3) 0.4135(5) 0.0497(19) Uani 1 1 d D . . . .
F5A F 0.605(4) 0.4057(19) 0.118(6) 0.087(7) Uani 0.567(6) 1 d D . P A 1
F6A F 0.6097(12) 0.4994(6) 0.0863(6) 0.082(3) Uani 0.567(6) 1 d D . P A 1
F7A F 0.7083(10) 0.4614(6) 0.2143(9) 0.103(2) Uani 0.567(6) 1 d D . P A 1
F8A F 0.5668(10) 0.4715(5) 0.2164(8) 0.103(2) Uani 0.567(6) 1 d D . P A 1
B2A B 0.6256(13) 0.4605(8) 0.1556(9) 0.082(3) Uani 0.567(6) 1 d D . P A 1
F5B F 0.628(5) 0.399(3) 0.127(8) 0.087(7) Uani 0.433(6) 1 d D . P A 2
F6B F 0.6436(16) 0.5035(8) 0.1109(9) 0.082(3) Uani 0.433(6) 1 d D . P A 2
F7B F 0.6671(15) 0.4593(8) 0.2290(11) 0.103(2) Uani 0.433(6) 1 d D . P A 2
F8B F 0.5175(13) 0.4655(7) 0.1735(10) 0.103(2) Uani 0.433(6) 1 d D . P A 2
B2B B 0.6070(15) 0.4562(10) 0.1527(14) 0.082(3) Uani 0.433(6) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 S1 79.17(13) . . ?
O1 Zn1 N1 76.27(16) . . ?
O1 Zn1 N2 118.08(17) . . ?
O1 Zn1 N4 115.94(17) . . ?
N1 Zn1 S1 152.80(11) . . ?
N2 Zn1 S1 107.35(13) . . ?
N2 Zn1 N1 74.86(17) . . ?
N4 Zn1 S1 124.17(14) . . ?
N4 Zn1 N1 77.84(17) . . ?
N4 Zn1 N2 109.66(17) . . ?
S1 Zn2 N6 154.30(12) . . ?
O1 Zn2 S1 79.24(13) . . ?
O1 Zn2 N6 75.73(16) . . ?
O1 Zn2 N7 118.40(18) . . ?
O1 Zn2 N9 119.03(18) . . ?
N7 Zn2 S1 112.21(14) . . ?
N7 Zn2 N6 75.56(17) . . ?
N7 Zn2 N9 104.70(18) . . ?
N9 Zn2 S1 122.55(14) . . ?
N9 Zn2 N6 75.82(17) . . ?
Zn1 S1 Zn2 86.04(6) . . ?
C44 S1 Zn1 115.9(3) . . ?
C44 S1 Zn2 118.3(3) . . ?
Zn2 O1 Zn1 115.3(2) . . ?
C1 O1 Zn1 121.2(3) . . ?
C1 O1 Zn2 121.8(3) . . ?
C2 N1 Zn1 102.9(3) . . ?
C2 N1 C3 113.7(4) . . ?
C3 N1 Zn1 107.9(3) . . ?
C13 N1 Zn1 106.2(3) . . ?
C13 N1 C2 111.9(4) . . ?
C13 N1 C3 113.3(4) . . ?
C4 N2 Zn1 117.0(4) . . ?
C4 N2 C5 106.1(5) . . ?
C5 N2 Zn1 135.7(4) . . ?
C4 N3 C10 106.7(5) . . ?
C4 N3 C11 127.3(6) . . ?
C10 N3 C11 125.8(5) . . ?
C14 N4 Zn1 115.9(4) . . ?
C14 N4 C15 105.8(5) . . ?
C15 N4 Zn1 138.2(4) . . ?
C14 N5 C20 107.4(5) . . ?
C14 N5 C21 125.8(5) . . ?
C20 N5 C21 126.8(5) . . ?
C23 N6 Zn2 102.0(3) . . ?
C24 N6 Zn2 106.0(3) . . ?
C24 N6 C23 115.3(5) . . ?
C34 N6 Zn2 107.3(3) . . ?
C34 N6 C23 111.9(4) . . ?
C34 N6 C24 113.2(4) . . ?
C25 N7 Zn2 119.7(4) . . ?
C25 N7 C26 106.4(5) . . ?
C26 N7 Zn2 133.6(4) . . ?
C25 N8 C31 107.1(5) . . ?
C25 N8 C32 126.9(5) . . ?
C31 N8 C32 126.0(5) . . ?
C35 N9 Zn2 119.9(4) . . ?
C35 N9 C36 105.5(5) . . ?
C36 N9 Zn2 133.8(4) . . ?
C35 N10 C41 106.0(5) . . ?
C35 N10 C42 127.4(6) . . ?
C41 N10 C42 126.5(5) . . ?
O1 C1 H1 109.2 . . ?
O1 C1 C2 108.9(4) . . ?
O1 C1 C23 108.9(5) . . ?
C2 C1 H1 109.2 . . ?
C23 C1 H1 109.2 . . ?
C23 C1 C2 111.4(5) . . ?
N1 C2 C1 107.9(5) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
N1 C3 C4 107.5(5) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
N2 C4 N3 112.7(5) . . ?
N2 C4 C3 124.2(5) . . ?
N3 C4 C3 123.1(5) . . ?
N2 C5 C10 108.2(5) . . ?
C6 C5 N2 131.1(5) . . ?
C6 C5 C10 120.7(5) . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.1(6) . . ?
C7 C6 H6 121.5 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(6) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.6(6) . . ?
C10 C9 H9 121.7 . . ?
N3 C10 C5 106.4(5) . . ?
N3 C10 C9 131.5(6) . . ?
C9 C10 C5 122.1(6) . . ?
N3 C11 H11A 107.4 . . ?
N3 C11 H11B 107.4 . . ?
N3 C11 H11C 107.2 . . ?
N3 C11 H11D 107.2 . . ?
H11A C11 H11B 106.9 . . ?
H11C C11 H11D 106.8 . . ?
C12A C11 N3 119.9(10) . . ?
C12A C11 H11A 107.4 . . ?
C12A C11 H11B 107.4 . . ?
C12B C11 N3 120.6(11) . . ?
C12B C11 H11C 107.2 . . ?
C12B C11 H11D 107.2 . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.4(5) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 N5 111.9(5) . . ?
N4 C14 C13 124.8(5) . . ?
N5 C14 C13 123.3(5) . . ?
C16 C15 N4 130.7(5) . . ?
C20 C15 N4 108.5(5) . . ?
C20 C15 C16 120.8(5) . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.2(6) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.0(6) . . ?
C20 C19 H19 121.5 . . ?
N5 C20 C19 132.1(6) . . ?
C15 C20 N5 106.4(5) . . ?
C15 C20 C19 121.5(6) . . ?
N5 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
N5 C21 C22 111.7(5) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C1 109.5(5) . . ?
N6 C23 H23A 109.8 . . ?
N6 C23 H23B 109.8 . . ?
C1 C23 H23A 109.8 . . ?
C1 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 H24A 109.9 . . ?
N6 C24 H24B 109.9 . . ?
N6 C24 C25 108.8(5) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
N7 C25 N8 111.4(5) . . ?
N7 C25 C24 123.3(5) . . ?
N8 C25 C24 125.3(5) . . ?
N7 C26 C27 130.3(5) . . ?
N7 C26 C31 108.8(5) . . ?
C31 C26 C27 120.7(5) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.7(6) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.6(6) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 122.1 . . ?
C29 C30 C31 115.8(6) . . ?
C31 C30 H30 122.1 . . ?
N8 C31 C26 106.2(5) . . ?
N8 C31 C30 131.4(6) . . ?
C30 C31 C26 122.3(6) . . ?
N8 C32 H32A 109.3 . . ?
N8 C32 H32B 109.3 . . ?
N8 C32 H32C 110.0 . . ?
N8 C32 H32D 110.0 . . ?
N8 C32 C33A 111.5(7) . . ?
N8 C32 C33B 108.3(8) . . ?
H32A C32 H32B 108.0 . . ?
H32C C32 H32D 108.4 . . ?
C33A C32 H32A 109.3 . . ?
C33A C32 H32B 109.3 . . ?
C33B C32 H32C 110.0 . . ?
C33B C32 H32D 110.0 . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N6 C34 H34A 109.7 . . ?
N6 C34 H34B 109.7 . . ?
N6 C34 C35 109.8(4) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
N9 C35 N10 112.8(5) . . ?
N9 C35 C34 123.4(5) . . ?
N10 C35 C34 123.6(5) . . ?
N9 C36 C37 130.3(6) . . ?
C41 C36 N9 109.0(5) . . ?
C41 C36 C37 120.7(6) . . ?
C36 C37 H37 118.0 . . ?
C36 C37 H37A 125.8 . . ?
C36 C37 C38B 108.4(9) . . ?
C38A C37 C36 124.0(8) . . ?
C38A C37 H37 118.0 . . ?
C38B C37 H37A 125.8 . . ?
C37 C38A H38A 122.5 . . ?
C37 C38A C39A 114.9(11) . . ?
C39A C38A H38A 122.5 . . ?
C37 C38B H38B 115.1 . . ?
C39B C38B C37 129.8(15) . . ?
C39B C38B H38B 115.1 . . ?
C38A C39A H39A 118.5 . . ?
C38A C39A C40A 123.1(12) . . ?
C40A C39A H39A 118.5 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 119.9(15) . . ?
C40B C39B H39B 120.0 . . ?
C39A C40A H40A 119.5 . . ?
C39A C40A C41 121.0(11) . . ?
C41 C40A H40A 119.5 . . ?
C39B C40B H40B 125.2 . . ?
C39B C40B C41 109.5(13) . . ?
C41 C40B H40B 125.2 . . ?
N10 C41 C40A 136.7(8) . . ?
N10 C41 C40B 121.9(9) . . ?
C36 C41 N10 106.6(5) . . ?
C36 C41 C40A 116.0(8) . . ?
C36 C41 C40B 130.4(9) . . ?
N10 C42 H42A 109.4 . . ?
N10 C42 H42B 109.4 . . ?
N10 C42 C43 111.1(6) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S1 C44 H44A 109.1 . . ?
S1 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 S1 112.3(7) . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1B B1 F4B 111.2(8) . . ?
F2 B1 F1A 99.0(6) . . ?
F2 B1 F1B 115.3(8) . . ?
F2 B1 F3 109.4(5) . . ?
F2 B1 F4B 97.6(7) . . ?
F3 B1 F1A 107.4(6) . . ?
F3 B1 F1B 112.5(7) . . ?
F3 B1 F4B 109.8(8) . . ?
F4A B1 F1A 110.8(7) . . ?
F4A B1 F2 118.2(6) . . ?
F4A B1 F3 111.0(7) . . ?
F5A B2A F6A 102(4) . . ?
F5A B2A F7A 114(2) . . ?
F5A B2A F8A 110(4) . . ?
F6A B2A F7A 123.0(15) . . ?
F8A B2A F6A 113.2(16) . . ?
F8A B2A F7A 94.2(12) . . ?
F5B B2B F6B 116(6) . . ?
F5B B2B F7B 100(4) . . ?
F5B B2B F8B 117(5) . . ?
F7B B2B F6B 98.8(17) . . ?
F7B B2B F8B 105.2(18) . . ?
F8B B2B F6B 115(2) . . ?
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 2.4264(19) . ?
Zn1 O1 1.969(4) . ?
Zn1 N1 2.384(5) . ?
Zn1 N2 2.069(4) . ?
Zn1 N4 2.041(4) . ?
Zn2 S1 2.4339(19) . ?
Zn2 O1 1.955(4) . ?
Zn2 N6 2.461(5) . ?
Zn2 N7 2.014(4) . ?
Zn2 N9 2.022(5) . ?
S1 C44 1.803(9) . ?
O1 C1 1.411(7) . ?
N1 C2 1.474(7) . ?
N1 C3 1.476(7) . ?
N1 C13 1.468(7) . ?
N2 C4 1.321(7) . ?
N2 C5 1.395(7) . ?
N3 C4 1.352(7) . ?
N3 C10 1.388(9) . ?
N3 C11 1.472(9) . ?
N4 C14 1.330(7) . ?
N4 C15 1.406(7) . ?
N5 C14 1.352(7) . ?
N5 C20 1.387(8) . ?
N5 C21 1.483(8) . ?
N6 C23 1.473(7) . ?
N6 C24 1.470(7) . ?
N6 C34 1.463(7) . ?
N7 C25 1.333(7) . ?
N7 C26 1.384(7) . ?
N8 C25 1.359(7) . ?
N8 C31 1.388(8) . ?
N8 C32 1.459(8) . ?
N9 C35 1.319(7) . ?
N9 C36 1.386(8) . ?
N10 C35 1.357(7) . ?
N10 C41 1.385(9) . ?
N10 C42 1.461(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.513(8) . ?
C1 C23 1.507(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.493(8) . ?
C5 C6 1.380(9) . ?
C5 C10 1.398(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12A 1.271(16) . ?
C11 C12B 1.33(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.484(8) . ?
C15 C16 1.390(8) . ?
C15 C20 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.497(8) . ?
C26 C27 1.395(8) . ?
C26 C31 1.389(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33A 1.557(13) . ?
C32 C33B 1.62(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(8) . ?
C36 C37 1.394(8) . ?
C36 C41 1.381(8) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C38A 1.366(11) . ?
C37 C38B 1.437(12) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.380(12) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.405(13) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.382(12) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.392(13) . ?
C40A H40A 0.9500 . ?
C40A C41 1.408(10) . ?
C40B H40B 0.9500 . ?
C40B C41 1.405(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.522(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.503(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F1A B1 1.438(10) . ?
F1B B1 1.404(11) . ?
F2 B1 1.375(7) . ?
F3 B1 1.383(7) . ?
F4A B1 1.371(9) . ?
F4B B1 1.418(11) . ?
F5A B2A 1.364(14) . ?
F6A B2A 1.384(12) . ?
F7A B2A 1.388(12) . ?
F8A B2A 1.383(13) . ?
F5B B2B 1.365(15) . ?
F6B B2B 1.379(14) . ?
F7B B2B 1.374(14) . ?
F8B B2B 1.376(14) . ?
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 C44 C45 -73.2(7) . . . . ?
Zn1 O1 C1 C2 -34.1(6) . . . . ?
Zn1 O1 C1 C23 -155.7(4) . . . . ?
Zn1 N1 C2 C1 -43.8(5) . . . . ?
Zn1 N1 C3 C4 -27.2(5) . . . . ?
Zn1 N1 C13 C14 -22.3(5) . . . . ?
Zn1 N2 C4 N3 -169.5(4) . . . . ?
Zn1 N2 C4 C3 9.1(7) . . . . ?
Zn1 N2 C5 C6 -13.4(9) . . . . ?
Zn1 N2 C5 C10 165.9(4) . . . . ?
Zn1 N4 C14 N5 -177.6(3) . . . . ?
Zn1 N4 C14 C13 0.2(7) . . . . ?
Zn1 N4 C15 C16 -3.7(9) . . . . ?
Zn1 N4 C15 C20 177.1(4) . . . . ?
Zn2 S1 C44 C45 -173.2(6) . . . . ?
Zn2 O1 C1 C2 161.3(3) . . . . ?
Zn2 O1 C1 C23 39.7(6) . . . . ?
Zn2 N6 C23 C1 39.6(5) . . . . ?
Zn2 N6 C24 C25 26.1(5) . . . . ?
Zn2 N6 C34 C35 16.8(5) . . . . ?
Zn2 N7 C25 N8 -175.8(3) . . . . ?
Zn2 N7 C25 C24 4.5(7) . . . . ?
Zn2 N7 C26 C27 -0.5(9) . . . . ?
Zn2 N7 C26 C31 174.2(4) . . . . ?
Zn2 N9 C35 N10 -168.7(4) . . . . ?
Zn2 N9 C35 C34 16.1(7) . . . . ?
Zn2 N9 C36 C37 -14.5(11) . . . . ?
Zn2 N9 C36 C41 166.2(4) . . . . ?
O1 C1 C2 N1 52.5(6) . . . . ?
O1 C1 C23 N6 -53.0(6) . . . . ?
N1 C3 C4 N2 15.1(8) . . . . ?
N1 C3 C4 N3 -166.3(5) . . . . ?
N1 C13 C14 N4 17.5(8) . . . . ?
N1 C13 C14 N5 -165.0(5) . . . . ?
N2 C5 C6 C7 177.8(5) . . . . ?
N2 C5 C10 N3 0.6(6) . . . . ?
N2 C5 C10 C9 -178.6(6) . . . . ?
N4 C15 C16 C17 179.9(5) . . . . ?
N4 C15 C20 N5 0.2(6) . . . . ?
N4 C15 C20 C19 180.0(5) . . . . ?
N6 C24 C25 N7 -23.7(7) . . . . ?
N6 C24 C25 N8 156.7(5) . . . . ?
N6 C34 C35 N9 -23.1(7) . . . . ?
N6 C34 C35 N10 162.2(5) . . . . ?
N7 C26 C27 C28 174.6(6) . . . . ?
N7 C26 C31 N8 0.2(6) . . . . ?
N7 C26 C31 C30 -176.6(5) . . . . ?
N9 C36 C37 C38A -175.2(9) . . . . ?
N9 C36 C37 C38B 171.8(9) . . . . ?
N9 C36 C41 N10 2.6(7) . . . . ?
N9 C36 C41 C40A 174.9(7) . . . . ?
N9 C36 C41 C40B -165.2(10) . . . . ?
C2 N1 C3 C4 -140.7(5) . . . . ?
C2 N1 C13 C14 89.3(6) . . . . ?
C2 C1 C23 N6 -173.0(5) . . . . ?
C3 N1 C2 C1 72.7(6) . . . . ?
C3 N1 C13 C14 -140.6(5) . . . . ?
C4 N2 C5 C6 -179.4(6) . . . . ?
C4 N2 C5 C10 -0.1(6) . . . . ?
C4 N3 C10 C5 -0.9(7) . . . . ?
C4 N3 C10 C9 178.2(7) . . . . ?
C4 N3 C11 C12A -93.5(12) . . . . ?
C4 N3 C11 C12B 93.8(14) . . . . ?
C5 N2 C4 N3 -0.4(6) . . . . ?
C5 N2 C4 C3 178.2(5) . . . . ?
C5 C6 C7 C8 0.6(9) . . . . ?
C6 C5 C10 N3 -180.0(5) . . . . ?
C6 C5 C10 C9 0.8(9) . . . . ?
C6 C7 C8 C9 0.9(10) . . . . ?
C7 C8 C9 C10 -1.5(10) . . . . ?
C8 C9 C10 N3 -178.3(7) . . . . ?
C8 C9 C10 C5 0.7(10) . . . . ?
C10 N3 C4 N2 0.8(7) . . . . ?
C10 N3 C4 C3 -177.8(6) . . . . ?
C10 N3 C11 C12A 80.4(13) . . . . ?
C10 N3 C11 C12B -92.4(14) . . . . ?
C10 C5 C6 C7 -1.4(8) . . . . ?
C11 N3 C4 N2 175.6(7) . . . . ?
C11 N3 C4 C3 -3.1(11) . . . . ?
C11 N3 C10 C5 -175.8(7) . . . . ?
C11 N3 C10 C9 3.4(12) . . . . ?
C13 N1 C2 C1 -157.4(5) . . . . ?
C13 N1 C3 C4 90.1(6) . . . . ?
C14 N4 C15 C16 178.7(6) . . . . ?
C14 N4 C15 C20 -0.5(6) . . . . ?
C14 N5 C20 C15 0.1(6) . . . . ?
C14 N5 C20 C19 -179.5(6) . . . . ?
C14 N5 C21 C22 87.6(7) . . . . ?
C15 N4 C14 N5 0.6(6) . . . . ?
C15 N4 C14 C13 178.4(5) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C15 C20 N5 -179.0(5) . . . . ?
C16 C15 C20 C19 0.7(8) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 N5 179.7(6) . . . . ?
C18 C19 C20 C15 0.1(9) . . . . ?
C20 N5 C14 N4 -0.5(6) . . . . ?
C20 N5 C14 C13 -178.3(5) . . . . ?
C20 N5 C21 C22 -90.5(7) . . . . ?
C20 C15 C16 C17 -0.9(8) . . . . ?
C21 N5 C14 N4 -178.9(5) . . . . ?
C21 N5 C14 C13 3.3(9) . . . . ?
C21 N5 C20 C15 178.5(5) . . . . ?
C21 N5 C20 C19 -1.1(10) . . . . ?
C23 N6 C24 C25 138.0(5) . . . . ?
C23 N6 C34 C35 -94.3(5) . . . . ?
C23 C1 C2 N1 172.5(5) . . . . ?
C24 N6 C23 C1 -74.7(6) . . . . ?
C24 N6 C34 C35 133.3(5) . . . . ?
C25 N7 C26 C27 -174.2(6) . . . . ?
C25 N7 C26 C31 0.5(6) . . . . ?
C25 N8 C31 C26 -0.9(6) . . . . ?
C25 N8 C31 C30 175.6(6) . . . . ?
C25 N8 C32 C33A 97.2(9) . . . . ?
C25 N8 C32 C33B -89.2(11) . . . . ?
C26 N7 C25 N8 -1.1(6) . . . . ?
C26 N7 C25 C24 179.3(5) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C27 C26 C31 N8 175.5(5) . . . . ?
C27 C26 C31 C30 -1.4(9) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C31 -0.2(9) . . . . ?
C29 C30 C31 N8 -174.8(6) . . . . ?
C29 C30 C31 C26 1.2(9) . . . . ?
C31 N8 C25 N7 1.2(6) . . . . ?
C31 N8 C25 C24 -179.1(5) . . . . ?
C31 N8 C32 C33A -83.9(9) . . . . ?
C31 N8 C32 C33B 89.7(11) . . . . ?
C31 C26 C27 C28 0.5(8) . . . . ?
C32 N8 C25 N7 -179.7(5) . . . . ?
C32 N8 C25 C24 -0.1(9) . . . . ?
C32 N8 C31 C26 -179.9(5) . . . . ?
C32 N8 C31 C30 -3.5(10) . . . . ?
C34 N6 C23 C1 154.0(5) . . . . ?
C34 N6 C24 C25 -91.3(5) . . . . ?
C35 N9 C36 C37 176.2(7) . . . . ?
C35 N9 C36 C41 -3.1(7) . . . . ?
C35 N10 C41 C36 -1.1(7) . . . . ?
C35 N10 C41 C40A -171.0(10) . . . . ?
C35 N10 C41 C40B 168.0(9) . . . . ?
C35 N10 C42 C43 -99.6(8) . . . . ?
C36 N9 C35 N10 2.4(6) . . . . ?
C36 N9 C35 C34 -172.8(5) . . . . ?
C36 C37 C38A C39A -4.0(15) . . . . ?
C36 C37 C38B C39B 2.9(19) . . . . ?
C37 C36 C41 N10 -176.7(6) . . . . ?
C37 C36 C41 C40A -4.4(11) . . . . ?
C37 C36 C41 C40B 15.4(14) . . . . ?
C37 C38A C39A C40A 5.0(18) . . . . ?
C37 C38B C39B C40B 0(3) . . . . ?
C38A C39A C40A C41 -6.1(18) . . . . ?
C38B C39B C40B C41 4(2) . . . . ?
C39A C40A C41 N10 174.6(9) . . . . ?
C39A C40A C41 C36 5.5(14) . . . . ?
C39B C40B C41 N10 -177.7(9) . . . . ?
C39B C40B C41 C36 -11.4(17) . . . . ?
C41 N10 C35 N9 -0.8(7) . . . . ?
C41 N10 C35 C34 174.4(5) . . . . ?
C41 N10 C42 C43 81.7(8) . . . . ?
C41 C36 C37 C38A 4.0(12) . . . . ?
C41 C36 C37 C38B -9.1(11) . . . . ?
C42 N10 C35 N9 -179.7(5) . . . . ?
C42 N10 C35 C34 -4.6(9) . . . . ?
C42 N10 C41 C36 177.8(6) . . . . ?
C42 N10 C41 C40A 7.9(14) . . . . ?
C42 N10 C41 C40B -13.1(12) . . . . ?
