# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sad
_database_code_depnum_ccdc_archive 'CCDC 2291733'
loop_
_audit_author_name
_audit_author_address
'Chengfeng Zhu'
;hefei univerisity of technology
China
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C84 H68 N12 O16 S4 Zn2)'
_chemical_formula_sum            'C42 H34 N6 O8 S2 Zn'
_chemical_formula_weight         880.24
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1181 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3263 1.3869 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.3072(5)
_cell_length_b                   18.7479(8)
_cell_length_c                   19.9060(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.0600(10)
_cell_angle_gamma                90
_cell_volume                     4721.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.893
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1495 before and 0.0760 after correction. The Ratio of minimum to maximum transmission is 0.6716. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77240
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        24.408
_diffrn_reflns_theta_max         29.827
_diffrn_reflns_theta_min         1.585
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68871
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                20416
_reflns_number_total             24603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 8496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         24603
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.061
_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)+(0.0703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N7-C44 = N8-C65 = N1-C2 = N2-C23
 1.45 with sigma of 0.02
 N8-C65 = N7-C44 = N1-C2 = N2-C23
 1.45 with sigma of 0.002
 N1-C2 = N2-C23 = N7-C44 = N8-C65
 1.4 with sigma of 0.0002
3. Rigid bond restraints
 C7, C8, C9, C10, C11, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C7 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
5.a Riding coordinates:
 N2(H2), N8(H8), N7(H7), N1(H1)
5.b Ternary CH refined with riding coordinates:
 C44(H44), C65(H65), C2(H2a), C23(H23)
5.c Secondary CH2 refined with riding coordinates:
 C66(H66a,H66b), C45(H45a,H45b), C3(H3a,H3b), C24(H24a,H24b)
5.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N9(H9), C80(H80), C84(H84), C38(H38), C81(H81), C41(H41), C42(H42),
 C20(H20), C36(H36), C55(H55), C83(H83), C39(H39), C19(H19), C61(H61), C26(H26),
  C78(H78), C73(H73), C18(H18), C60(H60), C68(H68), C57(H57), C62(H62),
 N10(H10), N3(H3), C74(H74), C32(H32), C13(H13), C14(H14), C15(H15), C79(H79),
 C71(H71), C56(H56), C5(H5), C72(H72), C33(H33), C76(H76), C47(H47), C34(H34),
 C29(H29), C8(H8a), C9(H9a), C10(H10a), C11(H11), C31(H31), C37(H37), C75(H75),
 C50(H50), C30(H30), C53(H53), C51(H51), C52(H52)
5.e Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn2 Zn 0.36748(3) -0.53735(6) 0.35307(2) 0.03432(9) Uani 1 1 d . . . . .
Zn1 Zn 0.15395(3) -0.96027(6) 0.14063(2) 0.03680(10) Uani 1 1 d . . . . .
S3 S -0.05867(7) -0.63292(9) 0.17412(5) 0.0498(2) Uani 1 1 d . . . . .
S1 S 0.19354(9) -0.86780(9) 0.43361(5) 0.0521(2) Uani 1 1 d . . . . .
S2 S 0.60811(8) -0.89154(8) 0.29482(5) 0.0508(2) Uani 1 1 d . . . . .
S4 S 0.37983(8) -0.61060(9) 0.06108(5) 0.0558(3) Uani 1 1 d . . . . .
O15 O 0.4372(2) -0.56698(17) 0.28638(14) 0.0476(6) Uani 1 1 d . . . . .
O9 O 0.2161(2) -0.53412(17) 0.33375(16) 0.0493(6) Uani 1 1 d . . . . .
N12 N 0.5603(2) -0.11033(17) 0.56878(15) 0.0350(6) Uani 1 1 d . . . . .
O1 O 0.0994(2) -0.96257(18) 0.22019(14) 0.0514(6) Uani 1 1 d . . . . .
O8 O 0.2951(2) -0.93256(17) 0.14622(16) 0.0509(7) Uani 1 1 d . . . . .
O14 O 0.3267(3) -0.5809(3) -0.00714(15) 0.0753(11) Uani 1 1 d . . . . .
O3 O 0.1567(3) -0.9236(2) 0.46944(17) 0.0708(10) Uani 1 1 d . . . . .
O6 O 0.6421(3) -0.8367(2) 0.2569(2) 0.0687(9) Uani 1 1 d . . . . .
O12 O -0.0954(3) -0.7002(2) 0.14126(19) 0.0691(10) Uani 1 1 d . . . . .
O13 O 0.4559(3) -0.6661(2) 0.0663(2) 0.0729(10) Uani 1 1 d . . . . .
O10 O 0.2098(2) -0.65160(19) 0.3217(2) 0.0642(9) Uani 1 1 d . . . . .
N11 N 0.4039(2) -0.43823(17) 0.39410(17) 0.0397(7) Uani 1 1 d . . . . .
O4 O 0.2246(3) -0.8015(2) 0.46899(19) 0.0750(10) Uani 1 1 d . . . . .
N6 N -0.0751(2) -1.38949(17) -0.06365(15) 0.0350(6) Uani 1 1 d . . . . .
O7 O 0.3686(3) -1.0285(2) 0.2049(2) 0.0725(10) Uani 1 1 d . . . . .
N4 N 0.3077(3) -1.0225(2) -0.05164(19) 0.0579(10) Uani 1 1 d . . . . .
H4 H 0.265812 -1.052175 -0.081916 0.069 Uiso 1 1 calc R . . . .
O16 O 0.3822(3) -0.4738(2) 0.21683(19) 0.0682(9) Uani 1 1 d . . . . .
N9 N 0.7469(3) -0.4787(2) 0.3893(2) 0.0575(9) Uani 1 1 d . . . . .
H9 H 0.770674 -0.448178 0.424218 0.069 Uiso 1 1 calc R . . . .
N2 N 0.5626(2) -0.9561(2) 0.23988(15) 0.0520(8) Uani 1 1 d D . . . .
H2 H 0.546871 -0.992961 0.262039 0.062 Uiso 1 1 d R . . . .
O2 O 0.1088(4) -0.8455(2) 0.22936(17) 0.0707(10) Uani 1 1 d . . . . .
N8 N 0.4399(3) -0.5471(2) 0.11209(12) 0.0499(8) Uani 1 1 d D . . . .
H8 H 0.397485 -0.510159 0.107131 0.060 Uiso 1 1 d R . . . .
N5 N 0.1087(2) -1.06055(19) 0.10185(17) 0.0417(7) Uani 1 1 d . . . . .
C77 C 0.4552(3) -0.3038(2) 0.45496(19) 0.0374(7) Uani 1 1 d . . . . .
N7 N 0.0017(2) -0.64816(13) 0.25763(16) 0.0465(7) Uani 1 1 d D . . . .
H7 H -0.038434 -0.674257 0.275776 0.056 Uiso 1 1 d R . . . .
C35 C 0.0427(3) -1.1966(2) 0.04728(18) 0.0372(7) Uani 1 1 d . . . . .
C40 C 0.0068(3) -1.2666(2) 0.01375(19) 0.0379(7) Uani 1 1 d . . . . .
C1 C 0.0901(3) -0.9043(2) 0.24887(19) 0.0431(8) Uani 1 1 d . . . . .
C16 C 0.4435(3) -0.8969(2) 0.3573(2) 0.0444(8) Uani 1 1 d . . . . .
C82 C 0.4856(3) -0.2323(2) 0.48960(18) 0.0353(7) Uani 1 1 d . . . . .
O5 O 0.6834(3) -0.9216(3) 0.35629(18) 0.0774(11) Uani 1 1 d . . . . .
C80 C 0.6127(3) -0.1392(2) 0.52854(18) 0.0382(7) Uani 1 1 d . . . . .
H80 H 0.676989 -0.117694 0.527928 0.046 Uiso 1 1 calc R . . . .
C43 C 0.1678(3) -0.5936(2) 0.32062(17) 0.0380(7) Uani 1 1 d . . . . .
C84 C 0.4691(3) -0.1405(2) 0.5681(2) 0.0424(8) Uani 1 1 d . . . . .
H84 H 0.430299 -0.119885 0.596052 0.051 Uiso 1 1 calc R . . . .
C38 C 0.0166(3) -1.3608(2) -0.06547(19) 0.0406(8) Uani 1 1 d . . . . .
H38 H 0.053154 -1.382617 -0.094166 0.049 Uiso 1 1 calc R . . . .
N1 N 0.0977(3) -0.85117(14) 0.36151(16) 0.0480(7) Uani 1 1 d D . . . .
H1 H 0.114759 -0.815723 0.338144 0.058 Uiso 1 1 d R . . . .
C81 C 0.5778(3) -0.1993(2) 0.4875(2) 0.0417(8) Uani 1 1 d . . . . .
H81 H 0.616419 -0.217540 0.458335 0.050 Uiso 1 1 calc R . . . .
C41 C -0.0872(3) -1.2982(2) 0.0175(2) 0.0440(8) Uani 1 1 d . . . . .
H41 H -0.124840 -1.278107 0.046381 0.053 Uiso 1 1 calc R . . . .
C58 C 0.1957(3) -0.6039(2) 0.10124(19) 0.0442(8) Uani 1 1 d . . . . .
C17 C 0.3586(3) -0.8642(2) 0.37281(19) 0.0448(8) Uani 1 1 d . . . . .
C69 C 0.7594(3) -0.5504(3) 0.3932(2) 0.0532(11) Uani 1 1 d . . . . .
C42 C -0.1234(3) -1.3583(2) -0.02115(19) 0.0431(8) Uani 1 1 d . . . . .
H42 H -0.186529 -1.379405 -0.017792 0.052 Uiso 1 1 calc R . . . .
C22 C 0.3738(3) -0.9718(2) 0.17698(19) 0.0425(8) Uani 1 1 d . . . . .
C27 C 0.3110(3) -0.9492(3) -0.0605(2) 0.0510(10) Uani 1 1 d . . . . .
C44 C 0.0471(2) -0.59222(14) 0.30367(16) 0.0382(7) Uani 1 1 d D . . . .
H44 H 0.019276 -0.545762 0.280715 0.046 Uiso 1 1 calc R . . . .
C70 C 0.7081(3) -0.5785(3) 0.3252(2) 0.0509(10) Uani 1 1 d . . . . .
C20 C 0.4720(3) -0.7876(2) 0.2988(2) 0.0483(9) Uani 1 1 d . . . . .
H20 H 0.510613 -0.761217 0.274264 0.058 Uiso 1 1 calc R . . . .
C36 C -0.0218(4) -1.1528(3) 0.0703(3) 0.0671(14) Uani 1 1 d . . . . .
H36 H -0.090416 -1.168255 0.068895 0.081 Uiso 1 1 calc R . . . .
C65 C 0.4925(3) -0.5578(3) 0.18410(13) 0.0479(9) Uani 1 1 d D . . . .
H65 H 0.503790 -0.610108 0.192820 0.057 Uiso 1 1 calc R . . . .
C55 C 0.0202(4) -0.5275(3) 0.1144(3) 0.0590(11) Uani 1 1 d . . . . .
H55 H -0.037877 -0.500484 0.118750 0.071 Uiso 1 1 calc R . . . .
C83 C 0.4288(3) -0.2002(2) 0.5284(2) 0.0433(8) Uani 1 1 d . . . . .
H83 H 0.362257 -0.219081 0.527910 0.052 Uiso 1 1 calc R . . . .
C2 C 0.0523(3) -0.90647(15) 0.31461(18) 0.0458(8) Uani 1 1 d D . . . .
H2A H 0.073938 -0.953075 0.339289 0.055 Uiso 1 1 calc R . . . .
C67 C 0.6647(3) -0.5198(3) 0.2808(2) 0.0486(10) Uani 1 1 d . . . . .
C64 C 0.4311(3) -0.5289(2) 0.23195(18) 0.0429(8) Uani 1 1 d . . . . .
C39 C 0.0595(3) -1.3007(2) -0.0270(2) 0.0392(7) Uani 1 1 d . . . . .
H39 H 0.125505 -1.282758 -0.028594 0.047 Uiso 1 1 calc R . . . .
C46 C 0.0625(3) -0.5442(3) 0.4265(2) 0.0580(12) Uani 1 1 d . . . . .
C28 C 0.3857(3) -0.9213(3) -0.0017(2) 0.0506(10) Uani 1 1 d . . . . .
C19 C 0.3879(3) -0.7561(2) 0.3147(2) 0.0473(9) Uani 1 1 d . . . . .
H19 H 0.368466 -0.708605 0.299668 0.057 Uiso 1 1 calc R . . . .
C61 C 0.2275(4) -0.7443(3) 0.1516(2) 0.0522(10) Uani 1 1 d . . . . .
H61 H 0.239342 -0.791686 0.169177 0.063 Uiso 1 1 calc R . . . .
C26 C 0.3789(3) -1.0415(3) 0.0110(2) 0.0516(9) Uani 1 1 d . . . . .
H26 H 0.391872 -1.088676 0.028979 0.062 Uiso 1 1 calc R . . . .
C78 C 0.3814(5) -0.3454(3) 0.4704(3) 0.0670(14) Uani 1 1 d . . . . .
H78 H 0.347303 -0.329421 0.503156 0.080 Uiso 1 1 calc R . . . .
C73 C 0.8127(4) -0.6649(4) 0.4387(3) 0.0760(16) Uani 1 1 d . . . . .
H73 H 0.848391 -0.695306 0.476837 0.091 Uiso 1 1 calc R . . . .
C18 C 0.3319(3) -0.7921(2) 0.3516(2) 0.0471(9) Uani 1 1 d . . . . .
H18 H 0.275730 -0.769029 0.363011 0.057 Uiso 1 1 calc R . . . .
C60 C 0.1429(3) -0.7089(2) 0.1561(2) 0.0453(9) Uani 1 1 d . . . . .
H60 H 0.095240 -0.731919 0.176012 0.054 Uiso 1 1 calc R . . . .
C68 C 0.6905(3) -0.4627(3) 0.3211(2) 0.0554(10) Uani 1 1 d . . . . .
H68 H 0.671892 -0.415551 0.304561 0.066 Uiso 1 1 calc R . . . .
C49 C 0.0377(4) -0.4697(3) 0.4201(3) 0.0641(13) Uani 1 1 d . . . . .
C54 C 0.0349(3) -0.5966(3) 0.1374(2) 0.0472(9) Uani 1 1 d . . . . .
C23 C 0.4818(2) -0.9439(2) 0.17637(15) 0.0442(8) Uani 1 1 d D . . . .
H23 H 0.476016 -0.891353 0.167483 0.053 Uiso 1 1 calc R . . . .
C25 C 0.4300(3) -0.9800(3) 0.0445(2) 0.0537(11) Uani 1 1 d . . . . .
C59 C 0.1228(3) -0.6380(2) 0.13175(18) 0.0412(8) Uani 1 1 d . . . . .
C57 C 0.1768(4) -0.5338(3) 0.0768(2) 0.0581(11) Uani 1 1 d . . . . .
H57 H 0.223181 -0.512005 0.055004 0.070 Uiso 1 1 calc R . . . .
C21 C 0.4995(3) -0.8564(3) 0.3183(2) 0.0484(9) Uani 1 1 d . . . . .
C62 C 0.2983(3) -0.7136(2) 0.1220(2) 0.0512(10) Uani 1 1 d . . . . .
H62 H 0.358062 -0.739865 0.119440 0.061 Uiso 1 1 calc R . . . .
N10 N 0.1583(4) -0.4884(3) 0.5258(3) 0.0847(16) Uani 1 1 d . . . . .
H10 H 0.203793 -0.482445 0.568219 0.102 Uiso 1 1 calc R . . . .
N3 N -0.2149(3) -1.0178(3) 0.1452(3) 0.0797(15) Uani 1 1 d . . . . .
H3 H -0.250997 -1.026448 0.100834 0.096 Uiso 1 1 calc R . . . .
C66 C 0.6030(3) -0.5204(3) 0.2035(2) 0.0594(12) Uani 1 1 d . . . . .
H66A H 0.645911 -0.544526 0.177600 0.071 Uiso 1 1 calc R . . . .
H66B H 0.592409 -0.470426 0.186630 0.071 Uiso 1 1 calc R . . . .
C12 C 0.3011(3) -0.9042(3) 0.4103(2) 0.0515(10) Uani 1 1 d . . . . .
C74 C 0.8125(3) -0.5933(3) 0.4504(2) 0.0580(11) Uani 1 1 d . . . . .
H74 H 0.847038 -0.573497 0.495546 0.070 Uiso 1 1 calc R . . . .
C63 C 0.2827(3) -0.6467(3) 0.0970(2) 0.0459(9) Uani 1 1 d . . . . .
C32 C 0.2548(4) -0.9069(3) -0.1157(3) 0.0660(13) Uani 1 1 d . . . . .
H32 H 0.203518 -0.926978 -0.155571 0.079 Uiso 1 1 calc R . . . .
C45 C 0.0187(3) -0.5998(3) 0.3729(2) 0.0561(11) Uani 1 1 d . . . . .
H45A H -0.059212 -0.599438 0.361103 0.067 Uiso 1 1 calc R . . . .
H45B H 0.044031 -0.646841 0.394028 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3279(4) -0.9733(3) 0.4296(2) 0.0608(12) Uani 1 1 d . . . . .
H13 H 0.288605 -0.999707 0.453638 0.073 Uiso 1 1 calc R . . . .
C14 C 0.4144(4) -1.0058(3) 0.4138(3) 0.0637(12) Uani 1 1 d . . . . .
H14 H 0.432918 -1.053887 0.426999 0.076 Uiso 1 1 calc R . . . .
C15 C 0.4702(4) -0.9678(3) 0.3799(2) 0.0598(11) Uani 1 1 d . . . . .
H15 H 0.529361 -0.989410 0.370894 0.072 Uiso 1 1 calc R . . . .
C48 C 0.0997(5) -0.4349(4) 0.4835(3) 0.0778(18) Uani 1 1 d . . . . .
C79 C 0.3565(5) -0.4112(3) 0.4380(3) 0.0713(16) Uani 1 1 d . . . . .
H79 H 0.302419 -0.438485 0.447682 0.086 Uiso 1 1 calc R . . . .
C71 C 0.7099(4) -0.6524(3) 0.3157(3) 0.0628(12) Uani 1 1 d . . . . .
H71 H 0.675718 -0.673169 0.270917 0.075 Uiso 1 1 calc R . . . .
C56 C 0.0945(4) -0.4967(3) 0.0837(3) 0.0689(14) Uani 1 1 d . . . . .
H56 H 0.084962 -0.448679 0.067688 0.083 Uiso 1 1 calc R . . . .
C5 C -0.1816(4) -0.9545(4) 0.1730(3) 0.0740(16) Uani 1 1 d . . . . .
H5 H -0.194912 -0.910807 0.147648 0.089 Uiso 1 1 calc R . . . .
C72 C 0.7630(5) -0.6951(3) 0.3733(4) 0.0741(15) Uani 1 1 d . . . . .
H72 H 0.764957 -0.745301 0.367566 0.089 Uiso 1 1 calc R . . . .
C33 C 0.1698(4) -1.1025(3) 0.0787(4) 0.0805(19) Uani 1 1 d . . . . .
H33 H 0.237889 -1.085505 0.080626 0.097 Uiso 1 1 calc R . . . .
C76 C 0.5032(5) -0.3321(3) 0.4096(4) 0.087(2) Uani 1 1 d . . . . .
H76 H 0.555942 -0.305334 0.397726 0.104 Uiso 1 1 calc R . . . .
C4 C -0.1255(3) -0.9606(4) 0.2432(2) 0.0630(13) Uani 1 1 d . . . . .
C47 C 0.1334(4) -0.5526(4) 0.4906(2) 0.0654(14) Uani 1 1 d . . . . .
H47 H 0.162867 -0.597241 0.509399 0.078 Uiso 1 1 calc R . . . .
C34 C 0.1406(4) -1.1706(3) 0.0516(4) 0.0787(18) Uani 1 1 d . . . . .
H34 H 0.188462 -1.198853 0.036077 0.094 Uiso 1 1 calc R . . . .
C29 C 0.4057(4) -0.8487(3) 0.0039(3) 0.0666(13) Uani 1 1 d . . . . .
H29 H 0.456565 -0.828737 0.044086 0.080 Uiso 1 1 calc R . . . .
C6 C -0.1841(4) -1.0652(3) 0.1958(2) 0.0854(19) Uani 1 1 d . U . . .
C7 C -0.1269(4) -1.0321(2) 0.2585(2) 0.0830(17) Uani 1 1 d G U . . .
C8 C -0.0837(6) -1.0725(3) 0.3192(2) 0.145(4) Uani 1 1 d G U . . .
H8A H -0.044568 -1.049895 0.361982 0.174 Uiso 1 1 calc R . . . .
C9 C -0.0978(8) -1.1460(3) 0.3171(4) 0.211(7) Uani 1 1 d G U . . .
H9A H -0.068329 -1.173663 0.358587 0.253 Uiso 1 1 calc R . . . .
C10 C -0.1551(8) -1.1791(2) 0.2545(4) 0.219(7) Uani 1 1 d G U . . .
H10A H -0.164735 -1.229361 0.253095 0.263 Uiso 1 1 calc R . . . .
C11 C -0.1982(6) -1.1387(3) 0.1938(3) 0.146(4) Uani 1 1 d G U . . .
H11 H -0.237381 -1.161290 0.150996 0.175 Uiso 1 1 calc R . . . .
C3 C -0.0694(4) -0.9011(3) 0.2913(3) 0.0680(14) Uani 1 1 d . . . . .
H3A H -0.092702 -0.901006 0.333906 0.082 Uiso 1 1 calc R . . . .
H3B H -0.090860 -0.855091 0.266664 0.082 Uiso 1 1 calc R . . . .
C31 C 0.2743(6) -0.8363(4) -0.1118(4) 0.0823(17) Uani 1 1 d . . . . .
H31 H 0.237753 -0.806199 -0.149959 0.099 Uiso 1 1 calc R . . . .
C24 C 0.5129(3) -0.9803(3) 0.1147(2) 0.0624(13) Uani 1 1 d . . . . .
H24A H 0.576387 -0.956069 0.109905 0.075 Uiso 1 1 calc R . . . .
H24B H 0.532561 -1.030481 0.128043 0.075 Uiso 1 1 calc R . . . .
C37 C 0.0142(4) -1.0854(3) 0.0959(4) 0.0692(15) Uani 1 1 d . . . . .
H37 H -0.032932 -1.055236 0.110123 0.083 Uiso 1 1 calc R . . . .
C75 C 0.4761(5) -0.3989(3) 0.3807(4) 0.0783(18) Uani 1 1 d . . . . .
H75 H 0.511598 -0.417006 0.349688 0.094 Uiso 1 1 calc R . . . .
C50 C -0.0304(5) -0.4296(4) 0.3665(4) 0.0856(18) Uani 1 1 d . . . . .
H50 H -0.070405 -0.450746 0.323142 0.103 Uiso 1 1 calc R . . . .
C30 C 0.3481(5) -0.8069(3) -0.0517(4) 0.0785(16) Uani 1 1 d . . . . .
H30 H 0.358773 -0.756691 -0.049332 0.094 Uiso 1 1 calc R . . . .
C53 C 0.0958(7) -0.3645(5) 0.4964(5) 0.110(3) Uani 1 1 d . . . . .
H53 H 0.136039 -0.343460 0.539862 0.131 Uiso 1 1 calc R . . . .
C51 C -0.0378(9) -0.3539(5) 0.3796(6) 0.134(3) Uani 1 1 d . . . . .
H51 H -0.086921 -0.324129 0.346708 0.161 Uiso 1 1 calc R . . . .
C52 C 0.0315(11) -0.3264(5) 0.4438(7) 0.153(5) Uani 1 1 d . . . . .
H52 H 0.032139 -0.276081 0.449930 0.184 Uiso 1 1 calc R . . . .
O11 O -0.1345(2) -0.5783(2) 0.17123(17) 0.0640(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn2 O15 1.922(3) . ?
Zn2 O9 1.931(3) . ?
Zn2 N12 2.071(3) 2_646 ?
Zn2 N11 2.027(3) . ?
Zn1 O1 1.937(3) . ?
Zn1 O8 1.918(3) . ?
Zn1 N6 2.053(3) 2 ?
Zn1 N5 2.050(3) . ?
S3 O12 1.435(4) . ?
S3 N7 1.632(3) . ?
S3 C54 1.764(4) . ?
S3 O11 1.426(4) . ?
S1 O3 1.435(4) . ?
S1 O4 1.426(4) . ?
S1 N1 1.627(3) . ?
S1 C12 1.773(5) . ?
S2 O6 1.429(4) . ?
S2 N2 1.617(4) . ?
S2 O5 1.435(3) . ?
S2 C21 1.777(4) . ?
S4 O14 1.435(3) . ?
S4 O13 1.432(4) . ?
S4 N8 1.608(4) . ?
S4 C63 1.792(4) . ?
O15 C64 1.279(4) . ?
O9 C43 1.273(5) . ?
N12 C80 1.329(5) . ?
N12 C84 1.336(5) . ?
O1 C1 1.256(5) . ?
O8 C22 1.270(5) . ?
O10 C43 1.220(5) . ?
N11 C79 1.327(5) . ?
N11 C75 1.302(6) . ?
N6 C38 1.344(5) . ?
N6 C42 1.344(5) . ?
O7 C22 1.212(5) . ?
N4 H4 0.8800 . ?
N4 C27 1.388(7) . ?
N4 C26 1.359(6) . ?
O16 C64 1.209(5) . ?
N9 H9 0.8800 . ?
N9 C69 1.353(7) . ?
N9 C68 1.366(6) . ?
N2 H2 0.8799 . ?
N2 C23 1.4008(3) . ?
O2 C1 1.219(5) . ?
N8 H8 0.8798 . ?
N8 C65 1.4008(3) . ?
N5 C33 1.313(6) . ?
N5 C37 1.312(6) . ?
C77 C82 1.504(5) . ?
C77 C78 1.363(6) . ?
C77 C76 1.364(6) . ?
N7 H7 0.8801 . ?
N7 C44 1.4007(3) . ?
C35 C40 1.482(5) . ?
C35 C36 1.365(6) . ?
C35 C34 1.369(6) . ?
C40 C41 1.407(5) . ?
C40 C39 1.383(5) . ?
C1 C2 1.542(5) . ?
C16 C17 1.401(6) . ?
C16 C21 1.447(6) . ?
C16 C15 1.412(7) . ?
C82 C81 1.387(5) . ?
C82 C83 1.376(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.384(5) . ?
C43 C44 1.535(5) . ?
C84 H84 0.9500 . ?
C84 C83 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(6) . ?
N1 H1 0.8804 . ?
N1 C2 1.4007(3) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.365(6) . ?
C58 C59 1.444(5) . ?
C58 C57 1.396(7) . ?
C58 C63 1.434(6) . ?
C17 C18 1.429(6) . ?
C17 C12 1.435(6) . ?
C69 C70 1.416(6) . ?
C69 C74 1.393(7) . ?
C42 H42 0.9500 . ?
C22 C23 1.534(5) . ?
C27 C28 1.383(6) . ?
C27 C32 1.372(7) . ?
C44 H44 1.0000 . ?
C44 C45 1.544(5) . ?
C70 C67 1.419(7) . ?
C70 C71 1.399(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(6) . ?
C20 C21 1.363(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(7) . ?
C65 H65 1.0000 . ?
C65 C64 1.533(5) . ?
C65 C66 1.565(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.367(7) . ?
C55 C56 1.436(7) . ?
C83 H83 0.9500 . ?
C2 H2A 1.0000 . ?
C2 C3 1.543(6) . ?
C67 C68 1.318(7) . ?
C67 C66 1.502(6) . ?
C39 H39 0.9500 . ?
C46 C49 1.433(9) . ?
C46 C45 1.476(7) . ?
C46 C47 1.340(6) . ?
C28 C25 1.437(7) . ?
C28 C29 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.332(6) . ?
C61 C62 1.382(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.399(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.362(9) . ?
C73 C72 1.385(9) . ?
C18 H18 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.412(6) . ?
C68 H68 0.9500 . ?
C49 C48 1.432(7) . ?
C49 C50 1.388(9) . ?
C54 C59 1.437(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.568(6) . ?
C25 C24 1.487(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.340(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.341(6) . ?
N10 H10 0.8800 . ?
N10 C48 1.384(9) . ?
N10 C47 1.382(8) . ?
N3 H3 0.8800 . ?
N3 C5 1.326(9) . ?
N3 C6 1.309(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C12 C13 1.366(7) . ?
C74 H74 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.347(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.421(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(7) . ?
C15 H15 0.9500 . ?
C48 C53 1.349(11) . ?
C79 H79 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.397(8) . ?
C56 H56 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.370(7) . ?
C72 H72 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.394(7) . ?
C76 H76 0.9500 . ?
C76 C75 1.379(7) . ?
C4 C7 1.375(8) . ?
C4 C3 1.507(7) . ?
C47 H47 0.9500 . ?
C34 H34 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.380(9) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 H8A 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9A 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10A 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.404(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C37 H37 0.9500 . ?
C75 H75 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.451(11) . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.335(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.422(15) . ?
C52 H52 0.9500 . ?

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
O15 Zn2 O9 124.65(13) . . ?
O15 Zn2 N12 96.73(12) . 2_646 ?
O15 Zn2 N11 115.90(13) . . ?
O9 Zn2 N12 112.49(12) . 2_646 ?
O9 Zn2 N11 98.97(13) . . ?
N11 Zn2 N12 107.80(13) . 2_646 ?
O1 Zn1 N6 112.98(12) . 2 ?
O1 Zn1 N5 98.44(13) . . ?
O8 Zn1 O1 124.56(13) . . ?
O8 Zn1 N6 97.63(13) . 2 ?
O8 Zn1 N5 115.98(13) . . ?
N5 Zn1 N6 106.82(13) . 2 ?
O12 S3 N7 107.5(2) . . ?
O12 S3 C54 109.6(2) . . ?
N7 S3 C54 107.55(16) . . ?
O11 S3 O12 118.4(2) . . ?
O11 S3 N7 106.59(18) . . ?
O11 S3 C54 106.7(2) . . ?
O3 S1 N1 106.4(2) . . ?
O3 S1 C12 106.1(2) . . ?
O4 S1 O3 118.8(2) . . ?
O4 S1 N1 107.2(2) . . ?
O4 S1 C12 109.4(2) . . ?
N1 S1 C12 108.57(18) . . ?
O6 S2 N2 107.1(2) . . ?
O6 S2 O5 118.8(2) . . ?
O6 S2 C21 106.8(2) . . ?
N2 S2 C21 106.87(18) . . ?
O5 S2 N2 107.4(2) . . ?
O5 S2 C21 109.3(2) . . ?
O14 S4 N8 108.2(2) . . ?
O14 S4 C63 108.6(2) . . ?
O13 S4 O14 118.7(2) . . ?
O13 S4 N8 106.9(2) . . ?
O13 S4 C63 106.1(2) . . ?
N8 S4 C63 107.89(18) . . ?
C64 O15 Zn2 120.5(3) . . ?
C43 O9 Zn2 116.3(2) . . ?
C80 N12 Zn2 121.0(2) . 2_656 ?
C80 N12 C84 117.8(3) . . ?
C84 N12 Zn2 119.7(2) . 2_656 ?
C1 O1 Zn1 117.8(3) . . ?
C22 O8 Zn1 121.1(3) . . ?
C79 N11 Zn2 120.8(3) . . ?
C75 N11 Zn2 122.5(3) . . ?
C75 N11 C79 116.7(4) . . ?
C38 N6 Zn1 119.8(2) . 2_545 ?
C42 N6 Zn1 121.2(2) . 2_545 ?
C42 N6 C38 117.2(3) . . ?
C27 N4 H4 125.2 . . ?
C26 N4 H4 125.2 . . ?
C26 N4 C27 109.6(4) . . ?
C69 N9 H9 126.4 . . ?
C69 N9 C68 107.2(4) . . ?
C68 N9 H9 126.4 . . ?
S2 N2 H2 110.3 . . ?
C23 N2 S2 120.7(3) . . ?
C23 N2 H2 110.2 . . ?
S4 N8 H8 109.6 . . ?
C65 N8 S4 122.3(3) . . ?
C65 N8 H8 109.1 . . ?
C33 N5 Zn1 122.7(3) . . ?
C37 N5 Zn1 121.4(3) . . ?
C37 N5 C33 115.9(4) . . ?
C78 C77 C82 121.1(3) . . ?
C78 C77 C76 116.5(4) . . ?
C76 C77 C82 122.3(3) . . ?
S3 N7 H7 110.2 . . ?
C44 N7 S3 120.8(3) . . ?
C44 N7 H7 110.0 . . ?
C36 C35 C40 122.3(3) . . ?
C36 C35 C34 116.7(4) . . ?
C34 C35 C40 120.7(3) . . ?
C41 C40 C35 121.1(3) . . ?
C39 C40 C35 121.5(3) . . ?
C39 C40 C41 117.2(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 O1 125.7(4) . . ?
O2 C1 C2 116.6(4) . . ?
C17 C16 C21 118.3(4) . . ?
C17 C16 C15 118.8(4) . . ?
C15 C16 C21 122.9(4) . . ?
C81 C82 C77 119.9(3) . . ?
C83 C82 C77 122.1(3) . . ?
C83 C82 C81 117.8(3) . . ?
N12 C80 H80 118.5 . . ?
N12 C80 C81 123.1(3) . . ?
C81 C80 H80 118.5 . . ?
O9 C43 C44 117.2(3) . . ?
O10 C43 O9 125.3(3) . . ?
O10 C43 C44 117.4(3) . . ?
N12 C84 H84 118.7 . . ?
N12 C84 C83 122.7(3) . . ?
C83 C84 H84 118.7 . . ?
N6 C38 H38 118.9 . . ?
N6 C38 C39 122.3(3) . . ?
C39 C38 H38 118.9 . . ?
S1 N1 H1 110.5 . . ?
C2 N1 S1 120.3(3) . . ?
C2 N1 H1 109.6 . . ?
C82 C81 H81 120.6 . . ?
C80 C81 C82 118.9(3) . . ?
C80 C81 H81 120.6 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C57 C58 C59 119.5(4) . . ?
C57 C58 C63 124.6(4) . . ?
C63 C58 C59 115.9(4) . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 C12 118.9(4) . . ?
C18 C17 C12 121.6(4) . . ?
N9 C69 C70 107.5(4) . . ?
N9 C69 C74 130.0(4) . . ?
C74 C69 C70 122.5(5) . . ?
N6 C42 C41 124.1(3) . . ?
N6 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
O8 C22 C23 115.7(3) . . ?
O7 C22 O8 125.0(4) . . ?
O7 C22 C23 119.2(3) . . ?
C28 C27 N4 108.0(4) . . ?
C32 C27 N4 130.0(4) . . ?
C32 C27 C28 122.0(5) . . ?
N7 C44 C43 110.0(3) . . ?
N7 C44 H44 109.2 . . ?
N7 C44 C45 109.8(3) . . ?
C43 C44 H44 109.2 . . ?
C43 C44 C45 109.3(3) . . ?
C45 C44 H44 109.2 . . ?
C69 C70 C67 106.8(4) . . ?
C71 C70 C69 118.3(5) . . ?
C71 C70 C67 134.9(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
N8 C65 H65 108.5 . . ?
N8 C65 C64 113.1(3) . . ?
N8 C65 C66 108.8(3) . . ?
C64 C65 H65 108.5 . . ?
C64 C65 C66 109.2(3) . . ?
C66 C65 H65 108.5 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.5(4) . . ?
C56 C55 H55 120.7 . . ?
C82 C83 C84 119.5(3) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 C3 109.3(3) . . ?
N1 C2 C1 111.0(3) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 C3 110.4(3) . . ?
C3 C2 H2A 108.7 . . ?
C70 C67 C66 128.3(4) . . ?
C68 C67 C70 105.7(4) . . ?
C68 C67 C66 125.9(5) . . ?
O15 C64 C65 115.1(3) . . ?
O16 C64 O15 125.2(4) . . ?
O16 C64 C65 119.7(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C49 C46 C45 126.6(4) . . ?
C47 C46 C49 105.9(5) . . ?
C47 C46 C45 127.5(6) . . ?
C27 C28 C25 107.3(4) . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 C25 132.1(5) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.5(4) . . ?
C62 C61 H61 119.2 . . ?
N4 C26 H26 125.7 . . ?
N4 C26 C25 108.6(5) . . ?
C25 C26 H26 125.7 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.3(4) . . ?
C79 C78 H78 120.4 . . ?
C74 C73 H73 118.8 . . ?
C74 C73 C72 122.4(6) . . ?
C72 C73 H73 118.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C61 C60 H60 119.3 . . ?
C61 C60 C59 121.4(4) . . ?
C59 C60 H60 119.3 . . ?
N9 C68 H68 123.6 . . ?
C67 C68 N9 112.8(5) . . ?
C67 C68 H68 123.6 . . ?
C48 C49 C46 108.2(5) . . ?
C50 C49 C46 132.4(5) . . ?
C50 C49 C48 119.4(6) . . ?
C55 C54 S3 117.3(3) . . ?
C55 C54 C59 121.4(4) . . ?
C59 C54 S3 121.3(3) . . ?
N2 C23 C22 113.3(3) . . ?
N2 C23 H23 108.4 . . ?
N2 C23 C24 108.8(3) . . ?
C22 C23 H23 108.4 . . ?
C22 C23 C24 109.5(3) . . ?
C24 C23 H23 108.4 . . ?
C28 C25 C24 130.0(4) . . ?
C26 C25 C28 106.5(4) . . ?
C26 C25 C24 123.6(5) . . ?
C60 C59 C58 118.7(4) . . ?
C60 C59 C54 123.7(4) . . ?
C54 C59 C58 117.5(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 C58 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C16 C21 S2 122.9(3) . . ?
C20 C21 S2 116.4(3) . . ?
C20 C21 C16 120.7(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(4) . . ?
C63 C62 H62 120.0 . . ?
C48 N10 H10 125.6 . . ?
C47 N10 H10 125.6 . . ?
C47 N10 C48 108.7(4) . . ?
C5 N3 H3 126.2 . . ?
C6 N3 H3 126.2 . . ?
C6 N3 C5 107.5(5) . . ?
C65 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
C67 C66 C65 115.5(3) . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C17 C12 S1 122.6(4) . . ?
C13 C12 S1 117.0(4) . . ?
C13 C12 C17 120.4(4) . . ?
C69 C74 H74 121.4 . . ?
C73 C74 C69 117.2(5) . . ?
C73 C74 H74 121.4 . . ?
C58 C63 S4 120.5(3) . . ?
C62 C63 S4 117.0(3) . . ?
C62 C63 C58 122.5(4) . . ?
C27 C32 H32 120.8 . . ?
C31 C32 C27 118.4(6) . . ?
C31 C32 H32 120.8 . . ?
C44 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C46 C45 C44 115.4(4) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.1(5) . . ?
C14 C15 H15 118.9 . . ?
N10 C48 C49 105.6(6) . . ?
C53 C48 C49 124.6(8) . . ?
C53 C48 N10 129.8(7) . . ?
N11 C79 C78 123.6(4) . . ?
N11 C79 H79 118.2 . . ?
C78 C79 H79 118.2 . . ?
C70 C71 H71 120.6 . . ?
C72 C71 C70 118.8(5) . . ?
C72 C71 H71 120.6 . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.8(5) . . ?
C57 C56 H56 119.1 . . ?
N3 C5 H5 124.5 . . ?
N3 C5 C4 110.9(7) . . ?
C4 C5 H5 124.5 . . ?
C73 C72 C71 120.7(6) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
N5 C33 H33 118.1 . . ?
N5 C33 C34 123.8(4) . . ?
C34 C33 H33 118.1 . . ?
C77 C76 H76 119.6 . . ?
C77 C76 C75 120.8(4) . . ?
C75 C76 H76 119.6 . . ?
C5 C4 C7 105.5(5) . . ?
C5 C4 C3 126.3(6) . . ?
C7 C4 C3 128.2(5) . . ?
C46 C47 N10 111.6(6) . . ?
C46 C47 H47 124.2 . . ?
N10 C47 H47 124.2 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C28 C29 H29 121.6 . . ?
C30 C29 C28 116.7(5) . . ?
C30 C29 H29 121.6 . . ?
N3 C6 C7 110.0(4) . . ?
N3 C6 C11 130.0(4) . . ?
C7 C6 C11 120.0 . . ?
C4 C7 C6 106.1(3) . . ?
C4 C7 C8 133.9(3) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 C2 114.2(4) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C23 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
C25 C24 C23 115.8(3) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
N5 C37 C36 124.5(4) . . ?
N5 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
N11 C75 C76 123.0(4) . . ?
N11 C75 H75 118.5 . . ?
C76 C75 H75 118.5 . . ?
C49 C50 H50 121.4 . . ?
C49 C50 C51 117.2(7) . . ?
C51 C50 H50 121.4 . . ?
C29 C30 C31 121.9(6) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C48 C53 H53 122.3 . . ?
C52 C53 C48 115.3(8) . . ?
C52 C53 H53 122.3 . . ?
C50 C51 H51 121.5 . . ?
C52 C51 C50 117.1(9) . . ?
C52 C51 H51 121.5 . . ?
C53 C52 C51 126.1(8) . . ?
C53 C52 H52 116.9 . . ?
C51 C52 H52 116.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.357 0.249 0.804 570.7 160.7 ?
2 0.357 0.749 0.196 570.7 160.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 2291734'
loop_
_audit_author_name
_audit_author_address
'Chengfeng Zhu'
;hefei univerisity of technology
China
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C149 H119 N16 O32 S8 Zn4'
_chemical_formula_sum            'C149 H119 N16 O32 S8 Zn4'
_chemical_formula_weight         3163.55
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0016 0.0014 '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 0.0032 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0064 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0995 0.1102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2433 1.2951 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6146(7)
_cell_length_b                   16.0947(9)
_cell_length_c                   18.7996(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4724.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2025 before and 0.1029 after correction.
The Ratio of minimum to maximum transmission is 0.2975.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1629
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79150
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        23.712
_diffrn_reflns_theta_max         27.347
_diffrn_reflns_theta_min         1.571
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67022
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                9466
_reflns_number_total             11782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 3516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(9)
_refine_ls_extinction_coef       0.0041(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11782
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.094
_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)+(0.1094P)²+1.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C23-C22
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C23A, C28A, C27A, C26A, C25A, C24A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C23: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C23A \\sim C28A \\sim C27A \\sim C26A \\sim C25A \\sim C24A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N3 \\sim C33 \\sim C32: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C23A \\sim C28A \\sim C27A \\sim C26A \\sim C24A \\sim C25A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N3) = Uanis(C33)
5. Others
 Fixed Sof: C33(0.25) H33(0.25) H22(0.5) C23(0.5) C28(0.5) H28(0.5) C27(0.5)
 H27(0.5) C26(0.5) H26(0.5) C25(0.5) H25(0.5) C24(0.5) H24(0.5) C28A(0.5)
 H28A(0.5) C23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5)
 H26A(0.5) C27A(0.5) H27A(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2A), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), N2(H2), C12(H12), C9(H9), C34(H34), C8(H8), C37(H37),
 C35(H35), C11(H11), C16(H16), C7(H7), C38(H38), C32(H32), C18(H18), C5(H5),
 C33(H33), C17(H17), C6(H6), C29(H29), C30(H30), C28(H28), C27(H27), C26(H26),
 C25(H25), C24(H24), C28A(H28A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A)
6.d Fitted hexagon refined as free rotating group:
 C23(C28,C27,C26,C25,C24), C28A(C23A,C24A,C25A,C26A,C27A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46651(4) 0.47196(4) 0.45386(4) 0.0354(2) Uani 1 1 d . . . . .
S2 S 0.71258(9) 0.33326(10) 0.62662(8) 0.0375(3) Uani 1 1 d . . . . .
S1 S 0.27237(8) 0.29568(10) 0.61863(7) 0.0357(3) Uani 1 1 d . . . . .
O2 O 0.3809(3) 0.4558(3) 0.5266(2) 0.0421(10) Uani 1 1 d . . . . .
O5 O 0.7331(3) 0.2528(3) 0.6021(3) 0.0428(10) Uani 1 1 d . . . . .
O6 O 0.7617(3) 0.3690(3) 0.6828(3) 0.0475(11) Uani 1 1 d . . . . .
O3 O 0.2228(3) 0.2510(3) 0.5677(2) 0.0394(9) Uani 1 1 d . . . . .
O1 O 0.2969(3) 0.4657(3) 0.4330(3) 0.0456(11) Uani 1 1 d . . . . .
O4 O 0.2650(3) 0.2758(4) 0.6924(2) 0.0506(13) Uani 1 1 d . . . . .
O8 O 0.5836(2) 0.4564(3) 0.4909(2) 0.0396(10) Uani 1 1 d . . . . .
N3 N 0.4678(4) 0.5744(3) 0.3899(3) 0.0395(11) Uani 1 1 d . U . . .
N1 N 0.2478(3) 0.3916(4) 0.6109(3) 0.0395(11) Uani 1 1 d . . . . .
H1 H 0.245950 0.422280 0.649651 0.047 Uiso 1 1 calc R U . . .
N4 N 0.5249(3) 0.8784(3) 0.1212(3) 0.0371(10) Uani 1 1 d . . . . .
C13 C 0.5492(4) 0.2667(4) 0.5451(3) 0.0333(11) Uani 1 1 d . . . . .
H13 H 0.605966 0.258309 0.528482 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3818(4) 0.2832(4) 0.5944(3) 0.0333(11) Uani 1 1 d . . . . .
N2 N 0.7218(3) 0.3941(4) 0.5584(3) 0.0410(12) Uani 1 1 d . . . . .
H2 H 0.739505 0.374701 0.517213 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4814(4) 0.2406(4) 0.5035(3) 0.0340(11) Uani 1 1 d . . . . .
H12 H 0.491585 0.217418 0.457840 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4496(3) 0.3125(4) 0.6384(3) 0.0334(12) Uani 1 1 d . . . . .
C9 C 0.0307(4) 0.4515(4) 0.5689(4) 0.0460(15) Uani 1 1 d . . . . .
H9 H 0.037146 0.425660 0.523728 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4463(3) 0.8554(4) 0.1414(3) 0.0352(12) Uani 1 1 d . . . . .
H34 H 0.398467 0.880250 0.118500 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2286(4) 0.4305(4) 0.5438(3) 0.0360(11) Uani 1 1 d . . . . .
H2A H 0.191265 0.392009 0.515919 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0431(5) 0.4408(5) 0.6067(4) 0.0499(17) Uani 1 1 d . . . . .
H8 H -0.086427 0.405632 0.587978 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5829(4) 0.7814(4) 0.2055(4) 0.0409(14) Uani 1 1 d . . . . .
H37 H 0.632087 0.756110 0.225763 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4311(4) 0.7966(4) 0.1944(3) 0.0395(13) Uani 1 1 d . . . . .
H35 H 0.374403 0.782782 0.208278 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5364(4) 0.3054(4) 0.6117(3) 0.0345(11) Uani 1 1 d . . . . .
C11 C 0.3961(4) 0.2486(4) 0.5295(3) 0.0376(13) Uani 1 1 d . . . . .
H11 H 0.349305 0.229766 0.501579 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0989(4) 0.5021(4) 0.5975(4) 0.0367(13) Uani 1 1 d . . . . .
C31 C 0.4910(4) 0.6950(4) 0.2833(4) 0.0421(14) Uani 1 1 d . . . . .
C16 C 0.4371(4) 0.3509(5) 0.7059(3) 0.0460(16) Uani 1 1 d . . . . .
H16 H 0.380587 0.356894 0.723847 0.055 Uiso 1 1 calc R U . . .
C7 C -0.0567(4) 0.4790(5) 0.6705(4) 0.0450(15) Uani 1 1 d . . . . .
H7 H -0.109451 0.472440 0.695068 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5030(4) 0.7579(4) 0.2272(3) 0.0355(12) Uani 1 1 d . . . . .
C19 C 0.6029(3) 0.3358(4) 0.6550(3) 0.0384(13) Uani 1 1 d . . . . .
C20 C 0.6109(5) 0.5040(5) 0.5410(5) 0.0539(17) Uani 1 1 d . . . . .
C38 C 0.5923(3) 0.8423(4) 0.1538(3) 0.0368(12) Uani 1 1 d . . . . .
H38 H 0.648420 0.859225 0.140779 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4180(6) 0.6441(5) 0.2869(5) 0.061(2) Uani 1 1 d . U . . .
H32 H 0.373539 0.650835 0.252911 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6997(5) 0.4836(4) 0.5668(4) 0.0516(18) Uani 1 1 d . . . . .
H21 H 0.701754 0.496581 0.618784 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1786(4) 0.5130(4) 0.5558(5) 0.0513(18) Uani 1 1 d . . . . .
H3A H 0.216260 0.552906 0.580895 0.062 Uiso 1 1 calc R U . . .
H3B H 0.163975 0.537318 0.508983 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5869(4) 0.3730(5) 0.7201(4) 0.0472(17) Uani 1 1 d . . . . .
H18 H 0.632793 0.394456 0.747733 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0850(5) 0.5386(5) 0.6607(5) 0.0544(18) Uani 1 1 d . . . . .
H5 H 0.128437 0.572992 0.680340 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4104(17) 0.5852(16) 0.3387(14) 0.0395(11) Uani 0.25 1 d . U P . .
H33 H 0.361478 0.550141 0.338029 0.047 Uiso 0.25 1 calc R U P . .
C1 C 0.3086(4) 0.4520(4) 0.4975(4) 0.0399(13) Uani 1 1 d . . . . .
C17 C 0.5033(5) 0.3787(7) 0.7447(4) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.492751 0.402729 0.790004 0.075 Uiso 1 1 calc R U . . .
O7 O 0.5722(6) 0.5647(5) 0.5617(5) 0.095(2) Uani 1 1 d . U . . .
C6 C 0.0086(6) 0.5276(6) 0.6986(5) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.001362 0.553522 0.743596 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7648(6) 0.5382(6) 0.5306(6) 0.083(4) Uani 1 1 d D . . . .
H22 H 0.829(16) 0.544(16) 0.546(13) 0.099 Uiso 0.5 1 d . U P A 1
C29 C 0.5346(8) 0.6232(7) 0.3890(6) 0.082(3) Uani 1 1 d . U . . .
H29 H 0.575528 0.618693 0.426167 0.099 Uiso 1 1 calc R U . . .
C30 C 0.5484(8) 0.6823(8) 0.3349(6) 0.085(3) Uani 1 1 d . U . . .
H30 H 0.599741 0.713989 0.335173 0.101 Uiso 1 1 calc R U . . .
C23 C 0.7398(8) 0.6324(5) 0.5493(6) 0.067(5) Uani 0.5 1 d DG U P B 1
C28 C 0.7182(11) 0.6846(8) 0.4932(5) 0.107(9) Uani 0.5 1 d G U P B 1
H28 H 0.716832 0.663684 0.445985 0.129 Uiso 0.5 1 calc R U P B 1
C27 C 0.6987(15) 0.7675(7) 0.5062(8) 0.127(10) Uani 0.5 1 d G U P B 1
H27 H 0.683937 0.803196 0.467907 0.153 Uiso 0.5 1 calc R U P B 1
C26 C 0.7007(16) 0.7981(7) 0.5753(10) 0.159(13) Uani 0.5 1 d G U P B 1
H26 H 0.687390 0.854779 0.584244 0.191 Uiso 0.5 1 calc R U P B 1
C25 C 0.7223(14) 0.7459(9) 0.6314(7) 0.125(10) Uani 0.5 1 d G U P B 1
H25 H 0.723739 0.766848 0.678661 0.150 Uiso 0.5 1 calc R U P B 1
C24 C 0.7419(11) 0.6630(8) 0.6184(5) 0.088(7) Uani 0.5 1 d G U P B 1
H24 H 0.756634 0.627335 0.656741 0.106 Uiso 0.5 1 calc R U P B 1
C28A C 0.7275(9) 0.5669(8) 0.4051(8) 0.104(6) Uani 0.5 1 d G U P B 2
H28A H 0.699631 0.614887 0.423245 0.125 Uiso 0.5 1 calc R U P B 2
C23A C 0.7758(8) 0.5170(9) 0.4501(6) 0.060(4) Uani 0.5 1 d G U P B 2
C24A C 0.8165(9) 0.4467(9) 0.4236(7) 0.087(5) Uani 0.5 1 d G U P B 2
H24A H 0.849584 0.412583 0.454379 0.105 Uiso 0.5 1 calc R U P B 2
C25A C 0.8089(10) 0.4263(8) 0.3520(8) 0.099(6) Uani 0.5 1 d G U P B 2
H25A H 0.836729 0.378313 0.333888 0.118 Uiso 0.5 1 calc R U P B 2
C26A C 0.7605(10) 0.4762(10) 0.3070(5) 0.075(5) Uani 0.5 1 d G U P B 2
H26A H 0.755325 0.462330 0.258074 0.090 Uiso 0.5 1 calc R U P B 2
C27A C 0.7198(9) 0.5465(10) 0.3335(7) 0.105(6) Uani 0.5 1 d G U P B 2
H27A H 0.686776 0.580617 0.302752 0.126 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.929(4) . ?
Zn1 O8 1.972(4) . ?
Zn1 N3 2.040(5) . ?
Zn1 N4 2.067(5) 3_645 ?
S2 O5 1.412(5) . ?
S2 O6 1.426(5) . ?
S2 N2 1.620(6) . ?
S2 C19 1.794(6) . ?
S1 O3 1.426(4) . ?
S1 O4 1.428(5) . ?
S1 N1 1.598(6) . ?
S1 C10 1.780(6) . ?
O2 C1 1.257(8) . ?
O1 C1 1.247(9) . ?
O8 C20 1.288(9) . ?
N3 C33 1.33(3) . ?
N3 C29 1.307(13) . ?
N1 H1 0.8800 . ?
N1 C2 1.440(9) . ?
N4 C34 1.337(7) . ?
N4 C38 1.349(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(8) . ?
C13 C14 1.412(8) . ?
C10 C15 1.423(7) . ?
C10 C11 1.360(8) . ?
N2 H2 0.8800 . ?
N2 C21 1.489(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.424(8) . ?
C15 C14 1.450(8) . ?
C15 C16 1.425(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.364(10) . ?
C9 C4 1.445(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(9) . ?
C2 H2A 1.0000 . ?
C2 C3 1.557(9) . ?
C2 C1 1.560(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.364(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.366(8) . ?
C37 C38 1.388(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.424(9) . ?
C14 C19 1.408(7) . ?
C11 H11 0.9500 . ?
C4 C3 1.482(8) . ?
C4 C5 1.342(10) . ?
C31 C36 1.474(9) . ?
C31 C32 1.405(10) . ?
C31 C30 1.336(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.343(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(11) . ?
C19 C18 1.385(9) . ?
C20 C21 1.504(11) . ?
C20 O7 1.213(10) . ?
C38 H38 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.36(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.507(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(10) . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C22 H22 1.1(3) . ?
C22 C23 1.604(14) . ?
C22 C23A 1.560(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(15) . ?
C30 H30 0.9500 . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C28A H28A 0.9500 . ?
C28A C23A 1.3900 . ?
C28A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?

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
O2 Zn1 O8 112.0(2) . . ?
O2 Zn1 N3 122.2(2) . . ?
O2 Zn1 N4 115.5(2) . 3_645 ?
O8 Zn1 N3 107.5(2) . . ?
O8 Zn1 N4 95.1(2) . 3_645 ?
N3 Zn1 N4 100.7(2) . 3_645 ?
O5 S2 O6 119.3(3) . . ?
O5 S2 N2 106.0(3) . . ?
O5 S2 C19 109.6(3) . . ?
O6 S2 N2 107.1(3) . . ?
O6 S2 C19 106.5(3) . . ?
N2 S2 C19 107.8(3) . . ?
O3 S1 O4 119.7(3) . . ?
O3 S1 N1 107.2(3) . . ?
O3 S1 C10 107.0(3) . . ?
O4 S1 N1 106.6(3) . . ?
O4 S1 C10 107.5(3) . . ?
N1 S1 C10 108.4(3) . . ?
C1 O2 Zn1 108.7(4) . . ?
C20 O8 Zn1 119.4(5) . . ?
C33 N3 Zn1 121.9(12) . . ?
C29 N3 Zn1 120.1(6) . . ?
C29 N3 C33 116.7(13) . . ?
S1 N1 H1 118.3 . . ?
C2 N1 S1 123.3(4) . . ?
C2 N1 H1 118.3 . . ?
C34 N4 Zn1 117.1(4) . 3_655 ?
C34 N4 C38 117.9(5) . . ?
C38 N4 Zn1 124.9(4) . 3_655 ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(5) . . ?
C14 C13 H13 119.1 . . ?
C15 C10 S1 121.9(4) . . ?
C11 C10 S1 115.7(5) . . ?
C11 C10 C15 122.3(5) . . ?
S2 N2 H2 120.6 . . ?
C21 N2 S2 118.7(5) . . ?
C21 N2 H2 120.6 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C10 C15 C14 118.0(5) . . ?
C10 C15 C16 123.9(5) . . ?
C16 C15 C14 118.1(5) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C4 119.9(6) . . ?
C4 C9 H9 120.1 . . ?
N4 C34 H34 118.4 . . ?
N4 C34 C35 123.2(5) . . ?
C35 C34 H34 118.4 . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 C3 110.4(6) . . ?
N1 C2 C1 114.7(5) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 C1 107.0(5) . . ?
C1 C2 H2A 108.2 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.3(7) . . ?
C7 C8 H8 118.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(6) . . ?
C38 C37 H37 119.9 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.2(5) . . ?
C36 C35 H35 120.9 . . ?
C13 C14 C15 118.2(5) . . ?
C19 C14 C13 124.3(6) . . ?
C19 C14 C15 117.5(5) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C9 C4 C3 119.3(6) . . ?
C5 C4 C9 117.3(6) . . ?
C5 C4 C3 123.5(6) . . ?
C32 C31 C36 122.5(6) . . ?
C30 C31 C36 122.6(7) . . ?
C30 C31 C32 114.9(8) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.2 . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C6 118.2(6) . . ?
C6 C7 H7 120.9 . . ?
C37 C36 C35 117.9(5) . . ?
C37 C36 C31 121.4(6) . . ?
C35 C36 C31 120.7(5) . . ?
C14 C19 S2 121.5(5) . . ?
C18 C19 S2 116.5(4) . . ?
C18 C19 C14 121.9(5) . . ?
O8 C20 C21 114.3(6) . . ?
O7 C20 O8 123.2(8) . . ?
O7 C20 C21 122.2(8) . . ?
N4 C38 C37 122.7(5) . . ?
N4 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(13) . . ?
C33 C32 H32 119.7 . . ?
N2 C21 C20 113.0(6) . . ?
N2 C21 H21 107.4 . . ?
N2 C21 C22 111.1(8) . . ?
C20 C21 H21 107.4 . . ?
C20 C21 C22 110.4(7) . . ?
C22 C21 H21 107.4 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 C2 113.4(5) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.5(6) . . ?
C17 C18 H18 120.2 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(7) . . ?
C6 C5 H5 118.9 . . ?
N3 C33 C32 123(2) . . ?
N3 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
O2 C1 C2 119.2(6) . . ?
O1 C1 O2 123.1(6) . . ?
O1 C1 C2 117.7(6) . . ?
C16 C17 C18 121.4(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C21 C22 H22 125(10) . . ?
C21 C22 C23 106.8(10) . . ?
C21 C22 C23A 112.6(8) . . ?
C23 C22 H22 95(10) . . ?
N3 C29 H29 118.7 . . ?
N3 C29 C30 122.6(11) . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 121.6(11) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C28 C23 C22 117.6(9) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 C22 122.3(9) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C23A C28A C27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C23A C22 113.8(10) . . ?
C28A C23A C24A 120.0 . . ?
C24A C23A C22 125.2(10) . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?

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 O2 C1 O1 -6.9(8) . . . . ?
Zn1 O2 C1 C2 174.1(4) . . . . ?
Zn1 O8 C20 C21 177.5(5) . . . . ?
Zn1 O8 C20 O7 -8.8(12) . . . . ?
Zn1 N3 C33 C32 -167.5(15) . . . . ?
Zn1 N3 C29 C30 164.4(9) . . . . ?
Zn1 N4 C34 C35 -176.2(5) 3_655 . . . ?
Zn1 N4 C38 C37 178.0(5) 3_655 . . . ?
S2 N2 C21 C20 -98.4(7) . . . . ?
S2 N2 C21 C22 136.9(6) . . . . ?
S2 C19 C18 C17 178.7(7) . . . . ?
S1 N1 C2 C3 160.9(4) . . . . ?
S1 N1 C2 C1 -78.1(6) . . . . ?
S1 C10 C15 C14 -175.3(5) . . . . ?
S1 C10 C15 C16 2.5(9) . . . . ?
S1 C10 C11 C12 176.3(5) . . . . ?
O5 S2 N2 C21 176.9(5) . . . . ?
O5 S2 C19 C14 -49.9(7) . . . . ?
O5 S2 C19 C18 133.1(6) . . . . ?
O6 S2 N2 C21 -54.6(6) . . . . ?
O6 S2 C19 C14 179.7(6) . . . . ?
O6 S2 C19 C18 2.8(7) . . . . ?
O3 S1 N1 C2 -36.1(5) . . . . ?
O3 S1 C10 C15 -173.1(5) . . . . ?
O3 S1 C10 C11 10.7(6) . . . . ?
O4 S1 N1 C2 -165.4(5) . . . . ?
O4 S1 C10 C15 -43.4(6) . . . . ?
O4 S1 C10 C11 140.4(5) . . . . ?
O8 C20 C21 N2 -28.7(10) . . . . ?
O8 C20 C21 C22 96.4(9) . . . . ?
N3 C29 C30 C31 3.8(19) . . . . ?
N1 S1 C10 C15 71.5(6) . . . . ?
N1 S1 C10 C11 -104.7(5) . . . . ?
N1 C2 C3 C4 -56.2(8) . . . . ?
N1 C2 C1 O2 -18.7(8) . . . . ?
N1 C2 C1 O1 162.2(6) . . . . ?
N4 C34 C35 C36 -1.7(10) . . . . ?
C13 C12 C11 C10 1.2(9) . . . . ?
C13 C14 C19 S2 3.5(9) . . . . ?
C13 C14 C19 C18 -179.7(7) . . . . ?
C10 S1 N1 C2 79.2(5) . . . . ?
C10 C15 C14 C13 -2.7(8) . . . . ?
C10 C15 C14 C19 178.9(6) . . . . ?
C10 C15 C16 C17 -178.9(8) . . . . ?
N2 S2 C19 C14 65.0(6) . . . . ?
N2 S2 C19 C18 -111.9(6) . . . . ?
N2 C21 C22 C23 -174.6(6) . . . . ?
N2 C21 C22 C23A 56.2(10) . . . . ?
C12 C13 C14 C15 4.1(9) . . . . ?
C12 C13 C14 C19 -177.6(6) . . . . ?
C15 C10 C11 C12 0.1(10) . . . . ?
C15 C14 C19 S2 -178.1(5) . . . . ?
C15 C14 C19 C18 -1.4(10) . . . . ?
C15 C16 C17 C18 1.5(15) . . . . ?
C9 C8 C7 C6 -2.5(13) . . . . ?
C9 C4 C3 C2 -63.4(9) . . . . ?
C9 C4 C5 C6 1.1(12) . . . . ?
C34 N4 C38 C37 1.7(10) . . . . ?
C34 C35 C36 C37 0.9(10) . . . . ?
C34 C35 C36 C31 -179.7(6) . . . . ?
C8 C9 C4 C3 180.0(7) . . . . ?
C8 C9 C4 C5 -1.7(11) . . . . ?
C8 C7 C6 C5 1.9(14) . . . . ?
C14 C13 C12 C11 -3.4(9) . . . . ?
C14 C15 C16 C17 -1.0(12) . . . . ?
C14 C19 C18 C17 1.8(12) . . . . ?
C11 C10 C15 C14 0.7(9) . . . . ?
C11 C10 C15 C16 178.5(7) . . . . ?
C4 C9 C8 C7 2.4(12) . . . . ?
C4 C5 C6 C7 -1.3(15) . . . . ?
C31 C32 C33 N3 3(3) . . . . ?
C16 C15 C14 C13 179.4(6) . . . . ?
C16 C15 C14 C19 0.9(9) . . . . ?
C36 C37 C38 N4 -2.4(11) . . . . ?
C36 C31 C32 C33 178.3(14) . . . . ?
C36 C31 C30 C29 178.5(9) . . . . ?
C19 S2 N2 C21 59.6(6) . . . . ?
C19 C18 C17 C16 -1.8(15) . . . . ?
C20 C21 C22 C23 59.2(9) . . . . ?
C20 C21 C22 C23A -70.0(11) . . . . ?
C38 N4 C34 C35 0.4(9) . . . . ?
C38 C37 C36 C35 1.0(10) . . . . ?
C38 C37 C36 C31 -178.4(6) . . . . ?
C32 C31 C36 C37 -152.2(8) . . . . ?
C32 C31 C36 C35 28.4(11) . . . . ?
C32 C31 C30 C29 -1.1(15) . . . . ?
C21 C22 C23 C28 -118.0(10) . . . . ?
C21 C22 C23 C24 64.0(11) . . . . ?
C21 C22 C23A C28A 96.2(10) . . . . ?
C21 C22 C23A C24A -72.5(12) . . . . ?
C3 C2 C1 O2 104.1(7) . . . . ?
C3 C2 C1 O1 -74.9(8) . . . . ?
C3 C4 C5 C6 179.4(8) . . . . ?
C5 C4 C3 C2 118.4(8) . . . . ?
C33 N3 C29 C30 -2.9(19) . . . . ?
C1 C2 C3 C4 178.3(6) . . . . ?
O7 C20 C21 N2 157.6(9) . . . . ?
O7 C20 C21 C22 -77.3(12) . . . . ?
C22 C23 C28 C27 -178.0(12) . . . . ?
C22 C23 C24 C25 177.9(13) . . . . ?
C22 C23A C24A C25A 168.1(10) . . . . ?
C29 N3 C33 C32 0(3) . . . . ?
C30 C31 C36 C37 28.3(12) . . . . ?
C30 C31 C36 C35 -151.1(9) . . . . ?
C30 C31 C32 C33 -2.1(18) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C23A C28A C27A C26A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C27A C28A C23A C22 -169.4(9) . . . . ?
C27A C28A C23A C24A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.553 0.250 680.9 149.0 ?
2 0.500 -0.023 0.750 680.9 149.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
