# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2129036'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H82 N12 O32 S6 Zr6'
_chemical_formula_sum            'C144 H82 N12 O32 S6 Zr6'
_chemical_formula_weight         3231.89
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   39.3006(5)
_cell_length_b                   39.3006(5)
_cell_length_c                   39.3006(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     60701(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.9152.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12976
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            13875
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.309
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2075
_reflns_number_total             2616
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.235
_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)+(0.1062P)²+195.2717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C7-C6
 1.4 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.02
 N1-C13 \\sim N2-C12
 with sigma of 0.02
 C7-C6 \\sim C15-C14
 with sigma of 0.02
 S1-N1 \\sim S1-N2
 with sigma of 0.02
 C14-C11 \\sim C7-C8
 with sigma of 0.02
 C7-C9 \\sim C7-C13
 with sigma of 0.02
 C14-C10 \\sim C14-C12
 with sigma of 0.02
3. Restrained planarity
 S1, N1, N2, C7, C8, C9, C10, C11, C12, C13, C14
 with sigma of 0.01
 C2, C3, C4, C5, C6
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
5. Others
 Fixed Sof: S1(0.25) O2(0.08333) H2(0.08333) O2A(0.08333) O3(0.08333)
 H3(0.08333) O3A(0.08333) N1(0.25) N2(0.25) C6(0.25) H6(0.25) C7(0.25) H7(0.25)
 C12(0.25) C13(0.25) C8(0.25) C9(0.25) H9(0.25) C10(0.25) H10(0.25) C11(0.25)
 C14(0.25) H14(0.25) C15(0.25)
6.a Ternary CH refined with riding coordinates:
 O2(H2), O3(H3)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C14(H14)
6.c Fitted hexagon refined as free rotating group:
 C12(C13,C8,C9,C10,C11)
;
_atom_sites_solution_hydrogens   geom
_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
Zr1 Zr 0.625000 0.625000 0.18793(2) 0.0151(2) Uani 1 4 d S T P . .
S1 S 0.8826(3) 0.54247(19) 0.3620(3) 0.129(3) Uani 0.25 1 d D U P A -1
O1 O 0.67448(6) 0.62502(5) 0.21546(6) 0.0330(5) Uani 1 1 d . U . . .
O2 O 0.58993(16) 0.58993(16) 0.16007(16) 0.020(2) Uani 0.5 6 d S TU P . 2
H2 H 0.575234 0.575234 0.174765 0.031 Uiso 0.5 6 calc R U P . 2
O2A O 0.59890(16) 0.59890(16) 0.15110(16) 0.019(2) Uani 0.5 6 d S TU P . 1
O3 O 0.66065(16) 0.58935(16) 0.16065(16) 0.020(2) Uani 0.5 6 d S TU P . 1
H3 H 0.675339 0.574661 0.175338 0.030 Uiso 0.5 6 calc R U P . 1
O3A O 0.65217(17) 0.59783(17) 0.15217(17) 0.021(2) Uani 0.5 6 d S TU P . 2
N1 N 0.8522(4) 0.5673(4) 0.3510(4) 0.125(3) Uani 0.25 1 d D U P A -1
N2 N 0.8967(4) 0.5634(4) 0.3935(4) 0.125(3) Uani 0.25 1 d D U P A -1
C1 C 0.70503(8) 0.62359(12) 0.20503(8) 0.0362(10) Uani 1 2 d S TU P . .
C2 C 0.73169(9) 0.62042(16) 0.23169(9) 0.0576(13) Uani 1 2 d S TU P . .
C3 C 0.72325(14) 0.61929(15) 0.26538(13) 0.0983(15) Uani 1 1 d . U . . .
H3A H 0.700029 0.620737 0.271939 0.118 Uiso 1 1 calc R U . . .
C4 C 0.74797(16) 0.61609(15) 0.28990(16) 0.1147(17) Uani 1 1 d . U . . .
H4 H 0.741363 0.615484 0.313146 0.138 Uiso 1 1 calc R U . . .
C5 C 0.78191(12) 0.6137(2) 0.28191(12) 0.109(2) Uani 1 2 d DS TU P . .
C6 C 0.8059(9) 0.6105(4) 0.3124(6) 0.109(3) Uani 0.25 1 d D U P A -1
H6 H 0.825978 0.597596 0.308522 0.131 Uiso 0.25 1 calc R U P A -1
C7 C 0.8021(7) 0.6241(9) 0.3459(6) 0.111(3) Uani 0.25 1 d D U P A -1
H7 H 0.781585 0.635416 0.351824 0.133 Uiso 0.25 1 calc R U P A -1
C12 C 0.8783(5) 0.5917(3) 0.3974(6) 0.118(2) Uani 0.25 1 d DG U P A -1
C13 C 0.8528(6) 0.5936(3) 0.3729(5) 0.118(2) Uani 0.25 1 d DG U P A -1
C8 C 0.8306(5) 0.6210(4) 0.3726(4) 0.117(3) Uani 0.25 1 d DG U P A -1
C9 C 0.8337(3) 0.6466(3) 0.3968(4) 0.121(3) Uani 0.25 1 d DG U P A -1
H9 H 0.818515 0.665407 0.396649 0.145 Uiso 0.25 1 calc R U P A -1
C10 C 0.8592(4) 0.6447(4) 0.4213(4) 0.118(2) Uani 0.25 1 d DG U P A -1
H10 H 0.861347 0.662217 0.437884 0.142 Uiso 0.25 1 calc R U P A -1
C11 C 0.8814(4) 0.6173(5) 0.4216(6) 0.118(2) Uani 0.25 1 d DG U P A -1
C14 C 0.9085(7) 0.6169(9) 0.4489(8) 0.118(2) Uani 0.25 1 d D U P A -1
H14 H 0.902463 0.623606 0.471350 0.142 Uiso 0.25 1 calc R U P A -1
C15 C 0.9430(9) 0.6068(7) 0.4422(11) 0.118(2) Uani 0.25 1 d D U P A -1


_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
Zr1 O1 2.225(2) 110 ?
Zr1 O1 2.225(2) 50_564 ?
Zr1 O1 2.225(2) . ?
Zr1 O1 2.225(2) 133_765 ?
Zr1 O2 2.236(5) 50_564 ?
Zr1 O2 2.236(5) . ?
Zr1 O2A 2.0493(19) 50_564 ?
Zr1 O2A 2.0493(18) . ?
Zr1 O3 2.253(5) . ?
Zr1 O3 2.253(5) 50_564 ?
Zr1 O3A 2.063(2) . ?
Zr1 O3A 2.063(2) 50_564 ?
S1 N1 1.602(13) . ?
S1 N2 1.586(13) . ?
O1 C1 1.270(3) . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
N1 C13 1.344(17) . ?
N2 C12 1.335(15) . ?
C1 C2 1.487(6) . ?
C2 C3 1.366(6) . ?
C2 C3 1.366(6) 168_554 ?
C3 H3A 0.9500 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 C6 1.529(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.431(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.538(14) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C14 1.510(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.44(3) . ?

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 Zr1 O1 121.81(12) 110 133_765 ?
O1 Zr1 O1 76.29(11) 133_765 50_564 ?
O1 Zr1 O1 76.36(11) 110 50_564 ?
O1 Zr1 O1 76.36(11) 133_765 . ?
O1 Zr1 O1 76.29(11) 110 . ?
O1 Zr1 O1 121.82(12) 50_564 . ?
O1 Zr1 O2 72.5(2) 133_765 . ?
O1 Zr1 O2 140.99(7) . . ?
O1 Zr1 O2 72.5(2) 50_564 . ?
O1 Zr1 O2 140.99(7) 133_765 50_564 ?
O1 Zr1 O2 140.99(7) 110 . ?
O1 Zr1 O2 72.5(2) 110 50_564 ?
O1 Zr1 O2 72.5(2) . 50_564 ?
O1 Zr1 O2 140.99(7) 50_564 50_564 ?
O1 Zr1 O3 71.8(2) 110 50_564 ?
O1 Zr1 O3 140.77(7) 50_564 . ?
O1 Zr1 O3 140.77(7) 110 . ?
O1 Zr1 O3 71.8(2) 50_564 50_564 ?
O1 Zr1 O3 71.8(2) . . ?
O1 Zr1 O3 71.8(2) 133_765 . ?
O1 Zr1 O3 140.77(8) 133_765 50_564 ?
O1 Zr1 O3 140.77(7) . 50_564 ?
O2A Zr1 O1 84.6(2) 50_564 . ?
O2A Zr1 O1 141.35(7) 50_564 50_564 ?
O2A Zr1 O1 84.6(2) . 50_564 ?
O2A Zr1 O1 141.35(7) 50_564 133_765 ?
O2A Zr1 O1 84.6(2) . 133_765 ?
O2A Zr1 O1 141.35(7) . . ?
O2A Zr1 O1 141.35(7) . 110 ?
O2A Zr1 O1 84.6(2) 50_564 110 ?
O2A Zr1 O2 105.7(5) . 50_564 ?
O2A Zr1 O2 15.6(3) 50_564 50_564 ?
O2A Zr1 O2A 90.1(6) . 50_564 ?
O2A Zr1 O3 70.4(2) 50_564 50_564 ?
O2A Zr1 O3 70.4(2) . 50_564 ?
O2A Zr1 O3 70.4(2) 50_564 . ?
O2A Zr1 O3 70.4(2) . . ?
O2A Zr1 O3A 61.2(3) . 50_564 ?
O2A Zr1 O3A 61.2(3) 50_564 50_564 ?
O3 Zr1 O3 123.2(5) . 50_564 ?
O3A Zr1 O1 83.1(3) 50_564 50_564 ?
O3A Zr1 O1 83.1(3) . . ?
O3A Zr1 O1 141.57(7) 50_564 . ?
O3A Zr1 O1 141.57(7) 50_564 133_765 ?
O3A Zr1 O1 141.57(7) . 50_564 ?
O3A Zr1 O1 83.1(3) . 133_765 ?
O3A Zr1 O2 70.5(2) 50_564 . ?
O3A Zr1 O2 70.5(2) . . ?
O3A Zr1 O3A 94.1(6) 50_564 . ?
N2 S1 N1 98.9(7) . . ?
C1 O1 Zr1 132.0(2) . . ?
Zr1 O2 Zr1 102.9(3) 7_564 . ?
Zr1 O2 Zr1 102.9(3) 59_455 7_564 ?
Zr1 O2 Zr1 102.9(3) 59_455 . ?
Zr1 O2 H2 115.4 59_455 . ?
Zr1 O2 H2 115.4 7_564 . ?
Zr1 O2 H2 115.4 . . ?
Zr1 O2A Zr1 117.17(16) 59_455 7_564 ?
Zr1 O2A Zr1 117.17(16) 59_455 . ?
Zr1 O2A Zr1 117.17(16) 7_564 . ?
Zr1 O3 Zr1 101.8(3) 53_554 . ?
Zr1 O3 Zr1 101.8(3) 59_455 53_554 ?
Zr1 O3 Zr1 101.8(3) 59_455 . ?
Zr1 O3 H3 116.3 . . ?
Zr1 O3 H3 116.3 59_455 . ?
Zr1 O3 H3 116.3 53_554 . ?
Zr1 O3A Zr1 115.9(2) 59_455 53_554 ?
Zr1 O3A Zr1 115.9(2) 59_455 . ?
Zr1 O3A Zr1 115.9(2) 53_554 . ?
C13 N1 S1 106.3(14) . . ?
C12 N2 S1 109.4(14) . . ?
O1 C1 O1 127.5(4) . 168_554 ?
O1 C1 C2 116.2(2) . . ?
O1 C1 C2 116.2(2) 168_554 . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C1 121.0(3) 168_554 . ?
C3 C2 C3 118.0(6) . 168_554 ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.7(6) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C4 116.1(7) 168_554 . ?
C4 C5 C6 128.7(15) 168_554 . ?
C4 C5 C6 115.1(15) . . ?
C5 C6 H6 115.6 . . ?
C7 C6 C5 129(2) . . ?
C7 C6 H6 115.6 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(18) . . ?
C8 C7 H7 119.2 . . ?
N2 C12 C13 111(2) . . ?
N2 C12 C11 129(2) . . ?
C13 C12 C11 120.0 . . ?
N1 C13 C12 114.6(19) . . ?
N1 C13 C8 125.4(19) . . ?
C8 C13 C12 120.0 . . ?
C13 C8 C7 121.6(7) . . ?
C9 C8 C7 118.4(7) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C14 122.9(7) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 117.1(7) . . ?
C11 C14 H14 118.8 . . ?
C15 C14 C11 122.4(18) . . ?
C15 C14 H14 118.8 . . ?

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
Zr1 O1 C1 O1 7.5(7) . . . 168_554 ?
Zr1 O1 C1 C2 -173.6(3) . . . . ?
S1 N1 C13 C12 -0.12(17) . . . . ?
S1 N1 C13 C8 -179.71(15) . . . . ?
S1 N2 C12 C13 0.15(17) . . . . ?
S1 N2 C12 C11 179.70(16) . . . . ?
O1 C1 C2 C3 178.8(5) 168_554 . . . ?
O1 C1 C2 C3 -0.3(8) . . . . ?
O1 C1 C2 C3 -178.8(5) . . . 168_554 ?
O1 C1 C2 C3 0.3(8) 168_554 . . 168_554 ?
N1 S1 N2 C12 -0.20(13) . . . . ?
N1 C13 C8 C7 -0.6(3) . . . . ?
N1 C13 C8 C9 179.6(3) . . . . ?
N2 S1 N1 C13 0.18(13) . . . . ?
N2 C12 C13 N1 -0.02(19) . . . . ?
N2 C12 C13 C8 179.6(2) . . . . ?
N2 C12 C11 C10 -179.5(3) . . . . ?
N2 C12 C11 C14 0.6(3) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C2 C3 C4 -1.9(8) 168_554 . . . ?
C3 C4 C5 C4 2.4(8) . . . 168_554 ?
C3 C4 C5 C6 179.7(3) . . . . ?
C4 C5 C6 C7 145(3) 168_554 . . . ?
C4 C5 C6 C7 -31(3) . . . . ?
C5 C6 C7 C8 -174.2(16) . . . . ?
C6 C7 C8 C13 -31(2) . . . . ?
C6 C7 C8 C9 149(2) . . . . ?
C7 C8 C9 C10 -179.9(3) . . . . ?
C12 C13 C8 C7 179.8(3) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C11 C14 C15 41(3) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C11 C14 -179.9(3) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C14 179.9(3) . . . . ?
C10 C11 C14 C15 -138(3) . . . . ?
C11 C12 C13 N1 -179.6(2) . . . . ?
C11 C12 C13 C8 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 0.000 0.000 202.4 84.8 ?
2 -0.363 -0.310 -0.726 33612.0 1132.3 ?
3 0.000 0.250 0.250 202.4 84.8 ?
4 0.000 0.500 0.500 202.4 84.8 ?
5 0.000 0.750 0.750 202.4 84.8 ?
6 0.250 0.000 0.250 202.4 84.8 ?
7 0.250 0.250 0.000 202.4 84.8 ?
8 0.250 0.500 0.750 202.4 84.8 ?
9 0.250 0.750 0.500 202.4 84.8 ?
10 0.500 0.000 0.500 202.4 84.8 ?
11 0.500 0.250 0.750 202.4 84.8 ?
12 0.500 0.500 0.000 202.4 84.8 ?
13 0.500 0.750 0.250 202.4 84.8 ?
14 0.750 0.000 0.750 202.4 84.8 ?
15 0.750 0.250 0.500 202.4 84.8 ?
16 0.750 0.500 0.250 202.4 84.8 ?
17 0.750 0.750 0.000 202.4 84.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_601_lxy_0m
_database_code_depnum_ccdc_archive 'CCDC 2129037'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H44 N6 O16 S3 Zr3'
_chemical_formula_sum            'C84 H44 N6 O16 S3 Zr3'
_chemical_formula_weight         1763.09
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   39.2392(5)
_cell_length_b                   39.2392(5)
_cell_length_c                   39.2392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     60417(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.9398.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14176
_exptl_crystal_size_max          0.05
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.185
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2112
_reflns_number_total             2635
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.202
_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)+(0.0779P)²+125.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: O1(0.08333) H1(0.08333) O1A(0.08333) O2(0.08333) H2(0.08333)
 O2A(0.08333) C7(0.5) H7(0.5) C8(0.5) C9(0.5) C10(0.5) C11(0.5) H11(0.5)
 C12(0.5) H12(0.5)
4.a Ternary CH refined with riding coordinates:
 O1(H1), O2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zr1 Zr 0.625000 0.625000 0.56190(2) 0.01511(17) Uani 1 4 d S T P . .
S1 S 0.54372(11) 0.375000 0.375000 0.174(2) Uani 1 4 d S TU P . .
O1 O 0.66121(13) 0.66121(13) 0.58879(13) 0.019(2) Uani 0.5 6 d S TU P . 1
H1 H 0.675628 0.675628 0.574371 0.028 Uiso 0.5 6 calc R U P . 1
O1A O 0.65227(15) 0.65227(15) 0.59773(15) 0.021(2) Uani 0.5 6 d S TU P . 2
O2 O 0.58996(15) 0.66004(15) 0.58996(15) 0.023(2) Uani 0.5 6 d S TU P . 2
H2 H 0.575540 0.674460 0.575539 0.034 Uiso 0.5 6 calc R U P . 2
O2A O 0.59899(14) 0.65101(14) 0.59899(14) 0.020(2) Uani 0.5 6 d S TU P . 1
O3 O 0.62493(4) 0.57540(4) 0.53444(4) 0.0313(4) Uani 1 1 d . U . . .
N1 N 0.56882(18) 0.39735(9) 0.39735(9) 0.118(2) Uani 1 2 d S TU P . .
C1 C 0.62336(9) 0.54479(6) 0.54479(6) 0.0302(7) Uani 1 2 d S TU P . .
C2 C 0.62027(13) 0.51795(7) 0.51795(7) 0.0500(11) Uani 1 2 d S TU P . .
C3 C 0.61817(14) 0.48452(9) 0.52643(10) 0.0897(14) Uani 1 1 d . U . . .
H3 H 0.618274 0.478069 0.549240 0.108 Uiso 1 1 calc R U . . .
C4 C 0.61587(15) 0.45997(11) 0.50120(12) 0.1095(16) Uani 1 1 d . U . . .
H4 H 0.615531 0.437136 0.507532 0.131 Uiso 1 1 calc R U . . .
C5 C 0.6141(2) 0.46785(9) 0.46785(9) 0.0925(19) Uani 1 2 d S TU P . .
C6 C 0.6112(2) 0.44123(9) 0.44123(9) 0.103(2) Uani 1 2 d S TU P . .
C7 C 0.6239(3) 0.4475(3) 0.4080(3) 0.107(3) Uani 0.5 1 d . U P . .
H7 H 0.634069 0.468527 0.403808 0.128 Uiso 0.5 1 calc R U P . .
C8 C 0.5972(3) 0.3984(2) 0.3776(2) 0.105(3) Uani 0.5 1 d . U P . .
C9 C 0.6220(3) 0.4231(3) 0.3798(3) 0.119(3) Uani 0.5 1 d . U P . .
C10 C 0.6462(4) 0.4234(4) 0.3519(4) 0.165(4) Uani 0.5 1 d . U P . .
C11 C 0.6711(5) 0.4458(5) 0.3554(5) 0.206(5) Uani 0.5 1 d . U P . .
H11 H 0.669878 0.463215 0.371490 0.248 Uiso 0.5 1 calc R U P . .
C12 C 0.6971(5) 0.4426(4) 0.3357(5) 0.237(6) Uani 0.5 1 d . U P . .
H12 H 0.715819 0.456973 0.338220 0.284 Uiso 0.5 1 calc R U P . .


_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
Zr1 O1 2.270(4) . ?
Zr1 O1 2.269(4) 50_564 ?
Zr1 O1A 2.065(2) 50_564 ?
Zr1 O1A 2.066(2) . ?
Zr1 O2 2.235(4) 50_564 ?
Zr1 O2 2.235(4) . ?
Zr1 O2A 2.0497(16) . ?
Zr1 O2A 2.0497(16) 50_564 ?
Zr1 O3 2.2245(16) 110 ?
Zr1 O3 2.2246(16) . ?
Zr1 O3 2.2245(16) 133_765 ?
Zr1 O3 2.2245(16) 50_564 ?
S1 N1 1.584(6) 52_455 ?
S1 N1 1.584(6) . ?
S1 C8 2.292(10) 186_566 ?
S1 C8 2.292(10) . ?
S1 C8 2.292(10) 52_455 ?
S1 C8 2.292(10) 115 ?
O1 H1 0.9800 . ?
O2 H2 0.9800 . ?
O3 C1 1.270(2) . ?
N1 C8 1.357(10) 115 ?
N1 C8 1.358(10) . ?
C1 C2 1.494(5) . ?
C2 C3 1.356(4) . ?
C2 C3 1.356(4) 115 ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(5) . ?
C5 C6 1.482(7) . ?
C6 C7 1.417(11) . ?
C6 C7 1.417(11) 115 ?
C7 H7 0.9300 . ?
C7 C9 1.465(10) . ?
C8 C8 1.844(17) 52_455 ?
C8 C8 1.15(2) 115 ?
C8 C8 1.440(12) 186_566 ?
C8 C9 1.379(14) . ?
C9 C10 1.450(16) . ?
C10 C10 1.40(2) 186_566 ?
C10 C11 1.325(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.29(2) . ?
C12 C12 1.57(3) 186_566 ?
C12 H12 0.9300 . ?

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 Zr1 O1 124.6(4) 50_564 . ?
O1A Zr1 O1A 94.2(5) 50_564 . ?
O1A Zr1 O2 70.41(19) 50_564 . ?
O1A Zr1 O2 70.41(19) . . ?
O1A Zr1 O3 82.9(2) 50_564 110 ?
O1A Zr1 O3 82.9(2) . 50_564 ?
O1A Zr1 O3 141.59(5) . . ?
O1A Zr1 O3 141.59(5) 50_564 133_765 ?
O1A Zr1 O3 141.59(5) . 110 ?
O1A Zr1 O3 82.9(2) . 133_765 ?
O1A Zr1 O3 141.59(5) 50_564 50_564 ?
O1A Zr1 O3 82.9(2) 50_564 . ?
O2A Zr1 O1 70.73(17) 50_564 50_564 ?
O2A Zr1 O1 70.73(17) . . ?
O2A Zr1 O1 70.73(17) 50_564 . ?
O2A Zr1 O1 70.73(17) . 50_564 ?
O2A Zr1 O1A 61.1(2) . 50_564 ?
O2A Zr1 O1A 61.1(2) 50_564 50_564 ?
O2A Zr1 O2 15.7(3) 50_564 50_564 ?
O2A Zr1 O2 105.3(4) . 50_564 ?
O2A Zr1 O2A 89.5(5) 50_564 . ?
O2A Zr1 O3 141.17(6) . 133_765 ?
O2A Zr1 O3 84.8(2) . 50_564 ?
O2A Zr1 O3 141.17(6) . . ?
O2A Zr1 O3 84.8(2) . 110 ?
O2A Zr1 O3 141.17(6) 50_564 110 ?
O2A Zr1 O3 84.8(2) 50_564 133_765 ?
O2A Zr1 O3 141.17(6) 50_564 50_564 ?
O2A Zr1 O3 84.8(2) 50_564 . ?
O3 Zr1 O1 140.68(6) 50_564 50_564 ?
O3 Zr1 O1 71.14(16) 133_765 . ?
O3 Zr1 O1 140.68(6) 110 . ?
O3 Zr1 O1 71.14(16) 50_564 . ?
O3 Zr1 O1 140.68(6) 133_765 50_564 ?
O3 Zr1 O1 140.68(6) . . ?
O3 Zr1 O1 71.14(16) 110 50_564 ?
O3 Zr1 O1 71.14(16) . 50_564 ?
O3 Zr1 O2 72.61(18) . 50_564 ?
O3 Zr1 O2 140.92(6) . . ?
O3 Zr1 O2 140.92(6) 50_564 50_564 ?
O3 Zr1 O2 72.61(18) 110 . ?
O3 Zr1 O2 72.61(18) 133_765 50_564 ?
O3 Zr1 O2 140.92(6) 133_765 . ?
O3 Zr1 O2 72.61(18) 50_564 . ?
O3 Zr1 O2 140.92(6) 110 50_564 ?
O3 Zr1 O3 76.55(9) 110 50_564 ?
O3 Zr1 O3 122.05(9) 50_564 . ?
O3 Zr1 O3 76.30(9) 133_765 50_564 ?
O3 Zr1 O3 76.55(9) 133_765 . ?
O3 Zr1 O3 76.30(9) 110 . ?
O3 Zr1 O3 122.05(9) 110 133_765 ?
N1 S1 N1 103.1(5) 52_455 . ?
N1 S1 C8 35.4(3) 52_455 52_455 ?
N1 S1 C8 35.4(3) . . ?
N1 S1 C8 35.4(3) . 115 ?
N1 S1 C8 71.1(3) . 52_455 ?
N1 S1 C8 71.1(3) 52_455 . ?
N1 S1 C8 35.4(3) 52_455 186_566 ?
N1 S1 C8 71.1(3) . 186_566 ?
N1 S1 C8 71.1(3) 52_455 115 ?
C8 S1 C8 29.1(5) 186_566 52_455 ?
C8 S1 C8 47.4(5) 52_455 . ?
C8 S1 C8 36.6(3) 186_566 . ?
C8 S1 C8 47.4(5) 115 186_566 ?
C8 S1 C8 36.6(3) 115 52_455 ?
C8 S1 C8 29.1(5) 115 . ?
Zr1 O1 Zr1 101.0(3) . 83_456 ?
Zr1 O1 Zr1 101.0(3) 83_456 55_564 ?
Zr1 O1 Zr1 101.0(3) . 55_564 ?
Zr1 O1 H1 117.0 . . ?
Zr1 O1 H1 117.0 83_456 . ?
Zr1 O1 H1 117.0 55_564 . ?
Zr1 O1A Zr1 115.90(18) . 55_564 ?
Zr1 O1A Zr1 115.90(18) 83_456 55_564 ?
Zr1 O1A Zr1 115.90(18) . 83_456 ?
Zr1 O2 Zr1 103.2(3) . 83_456 ?
Zr1 O2 Zr1 103.2(3) . 5 ?
Zr1 O2 Zr1 103.2(3) 83_456 5 ?
Zr1 O2 H2 115.2 . . ?
Zr1 O2 H2 115.2 83_456 . ?
Zr1 O2 H2 115.2 5 . ?
Zr1 O2A Zr1 117.33(14) . 83_456 ?
Zr1 O2A Zr1 117.33(14) 83_456 5 ?
Zr1 O2A Zr1 117.33(14) . 5 ?
C1 O3 Zr1 132.29(17) . . ?
C8 N1 S1 102.1(5) . . ?
C8 N1 S1 102.1(5) 115 . ?
C8 N1 C8 50.2(9) 115 . ?
O3 C1 O3 127.1(3) . 115 ?
O3 C1 C2 116.44(15) . . ?
O3 C1 C2 116.44(15) 115 . ?
C3 C2 C1 120.9(2) 115 . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C3 118.1(4) 115 . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C4 116.3(5) 115 . ?
C4 C5 C6 121.8(2) 115 . ?
C4 C5 C6 121.8(2) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 C5 119.9(5) 115 . ?
C7 C6 C7 101.4(10) . 115 ?
C6 C7 H7 117.9 . . ?
C6 C7 C9 124.2(10) . . ?
C9 C7 H7 117.9 . . ?
N1 C8 S1 42.5(4) . . ?
N1 C8 C8 112.6(4) . 186_566 ?
N1 C8 C8 92.0(6) . 52_455 ?
N1 C8 C9 124.3(7) . . ?
C8 C8 S1 66.3(2) 52_455 . ?
C8 C8 S1 71.69(17) 186_566 . ?
C8 C8 S1 75.4(3) 115 . ?
C8 C8 N1 64.9(5) 115 . ?
C8 C8 C8 51.3(5) 115 52_455 ?
C8 C8 C8 38.7(5) 186_566 52_455 ?
C8 C8 C8 89.992(3) 115 186_566 ?
C8 C8 C9 116.9(8) 115 . ?
C9 C8 S1 158.7(9) . . ?
C9 C8 C8 135.0(7) . 52_455 ?
C9 C8 C8 122.9(5) . 186_566 ?
C8 C9 C7 123.0(10) . . ?
C8 C9 C10 114.7(8) . . ?
C10 C9 C7 122.3(10) . . ?
C10 C10 C9 122.0(6) 186_566 . ?
C11 C10 C9 114.0(11) . . ?
C11 C10 C10 123.0(8) . 186_566 ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.2(15) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 C12 119.6(11) . 186_566 ?
C11 C12 H12 120.2 . . ?
C12 C12 H12 120.2 186_566 . ?

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
Zr1 O3 C1 O3 -8.0(6) . . . 115 ?
Zr1 O3 C1 C2 173.8(3) . . . . ?
S1 N1 C8 C8 -17.0(3) . . . 186_566 ?
S1 N1 C8 C8 -50.7(6) . . . 52_455 ?
S1 N1 C8 C8 -95.8(2) . . . 115 ?
S1 N1 C8 C9 157.6(11) . . . . ?
S1 C8 C9 C7 57(3) . . . . ?
S1 C8 C9 C10 -122.6(19) . . . . ?
O3 C1 C2 C3 179.5(4) 115 . . 115 ?
O3 C1 C2 C3 -179.5(4) . . . . ?
O3 C1 C2 C3 -2.1(6) . . . 115 ?
O3 C1 C2 C3 2.1(6) 115 . . . ?
N1 S1 N1 C8 25.7(5) 52_455 . . . ?
N1 S1 N1 C8 -25.7(5) 52_455 . . 115 ?
N1 C8 C9 C7 12(2) . . . . ?
N1 C8 C9 C10 -167.6(12) . . . . ?
C1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 -3.0(10) . . . . ?
C3 C2 C3 C4 3.5(10) 115 . . . ?
C3 C4 C5 C4 2.2(12) . . . 115 ?
C3 C4 C5 C6 -179.3(7) . . . . ?
C4 C5 C6 C7 -25.9(13) . . . 115 ?
C4 C5 C6 C7 152.5(8) 115 . . 115 ?
C4 C5 C6 C7 -152.5(8) . . . . ?
C4 C5 C6 C7 25.9(13) 115 . . . ?
C5 C6 C7 C9 -179.4(10) . . . . ?
C6 C7 C9 C8 27(2) . . . . ?
C6 C7 C9 C10 -153.7(15) . . . . ?
C7 C6 C7 C9 45.9(16) 115 . . . ?
C7 C9 C10 C10 174.1(9) . . . 186_566 ?
C7 C9 C10 C11 5(3) . . . . ?
C8 S1 N1 C8 51.4(10) 115 . . . ?
C8 S1 N1 C8 -10.3(2) 52_455 . . 115 ?
C8 S1 N1 C8 41.1(8) 52_455 . . . ?
C8 S1 N1 C8 -51.4(10) . . . 115 ?
C8 S1 N1 C8 -41.1(8) 186_566 . . 115 ?
C8 S1 N1 C8 10.3(2) 186_566 . . . ?
C8 N1 C8 S1 95.8(2) 115 . . . ?
C8 N1 C8 C8 45.0(6) 115 . . 52_455 ?
C8 N1 C8 C8 78.8(3) 115 . . 186_566 ?
C8 N1 C8 C9 -106.6(12) 115 . . . ?
C8 C8 C9 C7 -64.9(15) 115 . . . ?
C8 C8 C9 C7 -126.0(14) 52_455 . . . ?
C8 C8 C9 C7 -174.1(9) 186_566 . . . ?
C8 C8 C9 C10 55(2) 52_455 . . . ?
C8 C8 C9 C10 6.5(18) 186_566 . . . ?
C8 C8 C9 C10 115.7(13) 115 . . . ?
C8 C9 C10 C10 -6.5(18) . . . 186_566 ?
C8 C9 C10 C11 -176.0(19) . . . . ?
C9 C10 C11 C12 165(2) . . . . ?
C10 C10 C11 C12 -4(3) 186_566 . . . ?
C10 C11 C12 C12 4(3) . . . 186_566 ?

_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 -0.098 -0.670 -0.327 28730.5 2224.8 ?
2 0.000 0.000 0.500 191.0 60.7 ?
3 0.000 0.250 0.750 191.0 60.7 ?
4 0.000 0.500 1.000 191.0 60.7 ?
5 0.000 0.750 0.250 191.0 60.7 ?
6 0.250 0.000 0.750 191.0 60.7 ?
7 0.250 0.250 0.500 191.0 60.7 ?
8 0.250 0.500 0.250 191.0 60.7 ?
9 0.250 0.750 0.000 191.0 60.7 ?
10 0.500 0.000 0.000 191.0 60.7 ?
11 0.500 0.250 0.250 191.0 60.7 ?
12 0.500 0.500 0.500 191.0 60.7 ?
13 0.500 0.750 0.750 191.0 60.7 ?
14 0.750 0.000 0.250 191.0 60.7 ?
15 0.750 0.250 0.000 191.0 60.7 ?
16 0.750 0.500 0.750 191.0 60.7 ?
17 0.750 0.750 0.500 191.0 60.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_392_rdm_0m
_database_code_depnum_ccdc_archive 'CCDC 2129035'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 N6 S Zn'
_chemical_formula_sum            'C14 H10 N6 S Zn'
_chemical_formula_weight         359.71
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   7.0203(2)
_cell_length_b                   10.3506(3)
_cell_length_c                   24.2607(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.4420(10)
_cell_angle_gamma                90
_cell_volume                     1754.94(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7740
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.7886.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17460
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.109
_diffrn_reflns_theta_min         5.629
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2741
_reflns_number_total             3455
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     945
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.946
_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)+(0.0577P)²+0.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1A)=Sof(N5A)=Sof(N6A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=
 Sof(H13A)=Sof(H14A)=1-FVAR(1)
 Sof(S1)=Sof(N5)=Sof(N6)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H13)=Sof(H14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C3(H3), C3A(H3A), C13(H13), C13(H13A), C14(H14), C14(H14A)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C11(H11A,H11B,H11C), C11A(H11D,
 H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_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 0.75088(4) 0.46816(3) 0.50073(2) 0.03675(15) Uani 1 1 d . U . . .
S1 S 0.89556(19) 0.38415(16) 0.77397(5) 0.0775(5) Uani 0.713(2) 1 d . U P A 1
S1A S 0.1000(5) 0.0903(5) 0.72039(14) 0.0915(14) Uani 0.287(2) 1 d . U P A 2
N1 N 0.5855(3) 0.3720(2) 0.54807(8) 0.0438(5) Uani 1 1 d . U . . .
N2 N 0.4023(3) 0.4133(3) 0.55083(9) 0.0491(5) Uani 1 1 d . U . . .
N3 N 0.5845(3) 0.0658(2) 0.94222(9) 0.0471(5) Uani 1 1 d . U . . .
N4 N 0.4070(3) 0.1155(2) 0.94680(8) 0.0440(5) Uani 1 1 d . U . . .
N5 N 0.7774(7) 0.3601(5) 0.71413(19) 0.0578(11) Uani 0.713(2) 1 d . U P A 1
N5A N 0.230(2) 0.1686(13) 0.6815(6) 0.067(3) Uani 0.287(2) 1 d . U P A 2
N6 N 0.7654(8) 0.3045(5) 0.8144(2) 0.0613(12) Uani 0.713(2) 1 d . U P A 1
N6A N 0.2127(19) 0.1094(14) 0.7792(5) 0.059(3) Uani 0.287(2) 1 d . U P A 2
C1 C 0.6295(12) 0.3008(10) 0.5927(4) 0.0416(17) Uani 0.713(2) 1 d . U P A 1
H1 H 0.746577 0.259515 0.600490 0.050 Uiso 0.713(2) 1 calc R U P A 1
C1A C 0.666(4) 0.328(2) 0.6011(9) 0.041(4) Uani 0.287(2) 1 d . U P A 2
H1A H 0.792209 0.302369 0.610608 0.050 Uiso 0.287(2) 1 calc R U P A 2
C2 C 0.4808(11) 0.2948(7) 0.6265(3) 0.0440(14) Uani 0.713(2) 1 d . U P A 1
C2A C 0.522(3) 0.3310(18) 0.6351(7) 0.045(3) Uani 0.287(2) 1 d . U P A 2
C3 C 0.3404(12) 0.3653(8) 0.5964(3) 0.0465(15) Uani 0.713(2) 1 d . U P A 1
H3 H 0.217650 0.377604 0.606859 0.056 Uiso 0.713(2) 1 calc R U P A 1
C3A C 0.372(4) 0.401(2) 0.6085(9) 0.064(5) Uani 0.287(2) 1 d . U P A 2
H3A H 0.269366 0.435038 0.625113 0.077 Uiso 0.287(2) 1 calc R U P A 2
C4 C 0.4768(7) 0.2471(5) 0.6833(2) 0.0418(11) Uani 0.713(2) 1 d . U P A 1
C4A C 0.529(2) 0.2900(15) 0.6953(5) 0.044(3) Uani 0.287(2) 1 d . U P A 2
C5 C 0.6251(8) 0.2868(6) 0.7241(3) 0.0432(12) Uani 0.713(2) 1 d . U P A 1
C5A C 0.375(2) 0.2169(16) 0.7106(6) 0.046(3) Uani 0.287(2) 1 d . U P A 2
C6 C 0.6189(7) 0.2568(5) 0.7811(2) 0.0429(11) Uani 0.713(2) 1 d . U P A 1
C6A C 0.368(2) 0.1845(15) 0.7708(7) 0.043(3) Uani 0.287(2) 1 d . U P A 2
C7 C 0.4627(8) 0.1825(5) 0.7997(2) 0.0416(11) Uani 0.713(2) 1 d . U P A 1
C7A C 0.514(2) 0.2248(15) 0.8092(6) 0.047(3) Uani 0.287(2) 1 d . U P A 2
C8 C 0.3219(9) 0.1422(6) 0.7593(2) 0.0448(13) Uani 0.713(2) 1 d . U P A 1
C8A C 0.666(3) 0.3016(15) 0.7943(6) 0.049(3) Uani 0.287(2) 1 d . U P A 2
C9 C 0.3308(9) 0.1745(6) 0.7018(3) 0.0448(13) Uani 0.713(2) 1 d . U P A 1
C9A C 0.671(3) 0.3316(15) 0.7335(6) 0.047(3) Uani 0.287(2) 1 d . U P A 2
C10 C 0.1722(9) 0.1252(6) 0.6611(2) 0.0672(15) Uani 0.713(2) 1 d . U P A 1
H10A H 0.151853 0.034994 0.667624 0.101 Uiso 0.713(2) 1 calc R U P A 1
H10B H 0.206872 0.136924 0.624044 0.101 Uiso 0.713(2) 1 calc R U P A 1
H10C H 0.056809 0.172178 0.665539 0.101 Uiso 0.713(2) 1 calc R U P A 1
C10A C 0.835(2) 0.4117(18) 0.7202(6) 0.068(4) Uani 0.287(2) 1 d . U P A 2
H10D H 0.952497 0.365913 0.730338 0.102 Uiso 0.287(2) 1 calc R U P A 2
H10E H 0.835787 0.491453 0.740417 0.102 Uiso 0.287(2) 1 calc R U P A 2
H10F H 0.824739 0.429647 0.681207 0.102 Uiso 0.287(2) 1 calc R U P A 2
C11 C 0.1588(9) 0.0576(7) 0.7747(2) 0.0643(16) Uani 0.713(2) 1 d . U P A 1
H11A H 0.039396 0.101226 0.765323 0.096 Uiso 0.713(2) 1 calc R U P A 1
H11B H 0.173992 0.040470 0.813741 0.096 Uiso 0.713(2) 1 calc R U P A 1
H11C H 0.159602 -0.022421 0.754709 0.096 Uiso 0.713(2) 1 calc R U P A 1
C11A C 0.819(2) 0.3503(17) 0.8320(6) 0.068(4) Uani 0.287(2) 1 d . U P A 2
H11D H 0.933989 0.303558 0.827293 0.102 Uiso 0.287(2) 1 calc R U P A 2
H11E H 0.786084 0.339596 0.869319 0.102 Uiso 0.287(2) 1 calc R U P A 2
H11F H 0.837527 0.440295 0.824795 0.102 Uiso 0.287(2) 1 calc R U P A 2
C12 C 0.4692(10) 0.1485(8) 0.8583(3) 0.0430(14) Uani 0.713(2) 1 d . U P A 1
C12A C 0.514(3) 0.178(2) 0.8688(7) 0.048(4) Uani 0.287(2) 1 d . U P A 2
C13 C 0.6278(4) 0.0901(4) 0.89033(12) 0.0608(8) Uani 1 1 d . U . . .
H13 H 0.744878 0.071422 0.877130 0.073 Uiso 0.713(2) 1 calc R U P A 1
H13A H 0.724220 0.049949 0.872841 0.073 Uiso 0.287(2) 1 calc R U P A 2
C14 C 0.3454(4) 0.1686(3) 0.89823(12) 0.0554(7) Uani 1 1 d . U . . .
H14 H 0.231347 0.214306 0.892023 0.066 Uiso 0.713(2) 1 calc R U P A 1
H14A H 0.221409 0.193892 0.886068 0.066 Uiso 0.287(2) 1 calc R U P A 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 N1 1.977(2) . ?
Zn1 N2 1.993(2) 3_666 ?
Zn1 N3 1.992(2) 2_656 ?
Zn1 N4 1.984(2) 4_665 ?
S1 N5 1.621(5) . ?
S1 N6 1.627(4) . ?
S1A N5A 1.594(11) . ?
S1A N6A 1.577(13) . ?
N1 N2 1.362(3) . ?
N1 C1 1.321(10) . ?
N1 C1A 1.43(2) . ?
N2 C3 1.322(9) . ?
N2 C3A 1.44(2) . ?
N3 N4 1.362(3) . ?
N3 C13 1.346(3) . ?
N4 C14 1.335(3) . ?
N5 C5 1.352(7) . ?
N5A C5A 1.283(19) . ?
N6 C6 1.341(6) . ?
N6A C6A 1.367(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(12) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.37(3) . ?
C2 C3 1.378(11) . ?
C2 C4 1.468(8) . ?
C2A C3A 1.38(3) . ?
C2A C4A 1.52(2) . ?
C3 H3 0.9300 . ?
C3A H3A 0.9300 . ?
C4 C5 1.427(7) . ?
C4 C9 1.379(7) . ?
C4A C5A 1.401(18) . ?
C4A C9A 1.363(19) . ?
C5 C6 1.422(7) . ?
C5A C6A 1.505(19) . ?
C6 C7 1.446(7) . ?
C6A C7A 1.39(2) . ?
C7 C8 1.387(7) . ?
C7 C12 1.462(9) . ?
C7A C8A 1.41(2) . ?
C7A C12A 1.53(2) . ?
C8 C9 1.443(8) . ?
C8 C11 1.516(8) . ?
C8A C9A 1.51(2) . ?
C8A C11A 1.43(2) . ?
C9 C10 1.505(7) . ?
C9A C10A 1.48(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12 C13 1.430(8) . ?
C12 C14 1.377(9) . ?
C12A C13 1.29(2) . ?
C12A C14 1.44(2) . ?
C13 H13 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?

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
N1 Zn1 N2 111.27(9) . 3_666 ?
N1 Zn1 N3 100.70(9) . 2_656 ?
N1 Zn1 N4 123.72(10) . 4_665 ?
N3 Zn1 N2 111.50(12) 2_656 3_666 ?
N4 Zn1 N2 98.85(9) 4_665 3_666 ?
N4 Zn1 N3 111.06(9) 4_665 2_656 ?
N5 S1 N6 101.2(3) . . ?
N6A S1A N5A 101.9(8) . . ?
N2 N1 Zn1 118.68(16) . . ?
N2 N1 C1A 110.6(11) . . ?
C1 N1 Zn1 130.7(4) . . ?
C1 N1 N2 106.4(5) . . ?
C1A N1 Zn1 118.5(10) . . ?
N1 N2 Zn1 128.14(16) . 3_666 ?
N1 N2 C3A 104.2(11) . . ?
C3 N2 Zn1 123.7(4) . 3_666 ?
C3 N2 N1 108.1(4) . . ?
N4 N3 Zn1 127.55(16) . 2_646 ?
C13 N3 Zn1 125.22(19) . 2_646 ?
C13 N3 N4 107.2(2) . . ?
N3 N4 Zn1 117.14(16) . 4_566 ?
C14 N4 Zn1 127.53(19) . 4_566 ?
C14 N4 N3 107.8(2) . . ?
C5 N5 S1 105.8(4) . . ?
C5A N5A S1A 109.9(11) . . ?
C6 N6 S1 105.4(4) . . ?
C6A N6A S1A 105.9(10) . . ?
N1 C1 H1 123.9 . . ?
N1 C1 C2 112.2(7) . . ?
C2 C1 H1 123.9 . . ?
N1 C1A H1A 126.9 . . ?
C2A C1A N1 106.3(18) . . ?
C2A C1A H1A 126.9 . . ?
C1 C2 C4 130.8(7) . . ?
C3 C2 C1 101.7(7) . . ?
C3 C2 C4 126.8(7) . . ?
C1A C2A C3A 107.7(17) . . ?
C1A C2A C4A 127.8(17) . . ?
C3A C2A C4A 123.5(17) . . ?
N2 C3 C2 111.5(7) . . ?
N2 C3 H3 124.3 . . ?
C2 C3 H3 124.3 . . ?
N2 C3A H3A 125.5 . . ?
C2A C3A N2 109.0(19) . . ?
C2A C3A H3A 125.5 . . ?
C5 C4 C2 118.5(5) . . ?
C9 C4 C2 124.7(5) . . ?
C9 C4 C5 116.7(5) . . ?
C5A C4A C2A 116.5(13) . . ?
C9A C4A C2A 121.6(12) . . ?
C9A C4A C5A 121.6(13) . . ?
N5 C5 C4 125.1(5) . . ?
N5 C5 C6 113.2(5) . . ?
C6 C5 C4 121.6(5) . . ?
N5A C5A C4A 131.2(14) . . ?
N5A C5A C6A 110.4(13) . . ?
C4A C5A C6A 118.3(14) . . ?
N6 C6 C5 114.4(5) . . ?
N6 C6 C7 124.7(4) . . ?
C5 C6 C7 120.9(5) . . ?
N6A C6A C5A 111.9(14) . . ?
N6A C6A C7A 128.4(12) . . ?
C7A C6A C5A 119.6(12) . . ?
C6 C7 C12 118.5(5) . . ?
C8 C7 C6 116.8(5) . . ?
C8 C7 C12 124.6(5) . . ?
C6A C7A C8A 122.1(13) . . ?
C6A C7A C12A 118.3(12) . . ?
C8A C7A C12A 119.6(14) . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 C11 120.3(5) . . ?
C9 C8 C11 118.3(5) . . ?
C7A C8A C9A 117.1(16) . . ?
C7A C8A C11A 125.0(12) . . ?
C11A C8A C9A 117.9(13) . . ?
C4 C9 C8 122.8(6) . . ?
C4 C9 C10 119.9(5) . . ?
C8 C9 C10 117.3(5) . . ?
C4A C9A C8A 121.1(15) . . ?
C4A C9A C10A 124.2(12) . . ?
C10A C9A C8A 114.7(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13 C12 C7 125.6(6) . . ?
C14 C12 C7 133.2(6) . . ?
C14 C12 C13 101.1(5) . . ?
C13 C12A C7A 123.3(17) . . ?
C13 C12A C14 105.0(13) . . ?
C14 C12A C7A 124.6(14) . . ?
N3 C13 C12 110.7(4) . . ?
N3 C13 H13 124.6 . . ?
N3 C13 H13A 125.6 . . ?
C12 C13 H13 124.6 . . ?
C12A C13 N3 108.8(9) . . ?
C12A C13 H13A 125.6 . . ?
N4 C14 C12 112.7(4) . . ?
N4 C14 C12A 104.7(7) . . ?
N4 C14 H14 123.7 . . ?
N4 C14 H14A 127.7 . . ?
C12 C14 H14 123.7 . . ?
C12A C14 H14A 127.7 . . ?

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 N1 N2 Zn1 17.2(3) . . . 3_666 ?
Zn1 N1 N2 C3 -159.9(4) . . . . ?
Zn1 N1 N2 C3A -138.6(10) . . . . ?
Zn1 N1 C1 C2 154.7(4) . . . . ?
Zn1 N1 C1A C2A 148.0(11) . . . . ?
Zn1 N2 C3 C2 -175.1(4) 3_666 . . . ?
Zn1 N2 C3A C2A -169.0(10) 3_666 . . . ?
Zn1 N3 N4 Zn1 -25.4(3) 2_646 . . 4_566 ?
Zn1 N3 N4 C14 -177.5(2) 2_646 . . . ?
Zn1 N3 C13 C12 173.0(3) 2_646 . . . ?
Zn1 N3 C13 C12A -165.9(8) 2_646 . . . ?
Zn1 N4 C14 C12 -143.5(4) 4_566 . . . ?
Zn1 N4 C14 C12A -162.8(9) 4_566 . . . ?
S1 N5 C5 C4 177.0(5) . . . . ?
S1 N5 C5 C6 0.1(6) . . . . ?
S1 N6 C6 C5 1.1(6) . . . . ?
S1 N6 C6 C7 -177.7(5) . . . . ?
S1A N5A C5A C4A 178.5(15) . . . . ?
S1A N5A C5A C6A -1.1(17) . . . . ?
S1A N6A C6A C5A -1.3(16) . . . . ?
S1A N6A C6A C7A -177.5(14) . . . . ?
N1 N2 C3 C2 2.1(6) . . . . ?
N1 N2 C3A C2A -11.5(16) . . . . ?
N1 C1 C2 C3 2.4(8) . . . . ?
N1 C1 C2 C4 -168.1(6) . . . . ?
N1 C1A C2A C3A -13(2) . . . . ?
N1 C1A C2A C4A 178.0(15) . . . . ?
N2 N1 C1 C2 -1.2(7) . . . . ?
N2 N1 C1A C2A 6.0(17) . . . . ?
N3 N4 C14 C12 4.8(5) . . . . ?
N3 N4 C14 C12A -14.5(9) . . . . ?
N4 N3 C13 C12 -4.6(5) . . . . ?
N4 N3 C13 C12A 16.6(9) . . . . ?
N5 S1 N6 C6 -0.9(5) . . . . ?
N5 C5 C6 N6 -0.9(7) . . . . ?
N5 C5 C6 C7 178.0(5) . . . . ?
N5A S1A N6A C6A 0.6(12) . . . . ?
N5A C5A C6A N6A 2(2) . . . . ?
N5A C5A C6A C7A 178.3(15) . . . . ?
N6 S1 N5 C5 0.5(5) . . . . ?
N6 C6 C7 C8 179.2(6) . . . . ?
N6 C6 C7 C12 -4.5(9) . . . . ?
N6A S1A N5A C5A 0.3(14) . . . . ?
N6A C6A C7A C8A 179.5(15) . . . . ?
N6A C6A C7A C12A 2(3) . . . . ?
C1 N1 N2 Zn1 176.6(4) . . . 3_666 ?
C1 N1 N2 C3 -0.6(6) . . . . ?
C1 C2 C3 N2 -2.7(7) . . . . ?
C1 C2 C4 C5 46.9(10) . . . . ?
C1 C2 C4 C9 -138.7(8) . . . . ?
C1A N1 N2 Zn1 159.2(9) . . . 3_666 ?
C1A N1 N2 C3A 3.3(13) . . . . ?
C1A C2A C3A N2 16(2) . . . . ?
C1A C2A C4A C5A -136.3(19) . . . . ?
C1A C2A C4A C9A 49(3) . . . . ?
C2 C4 C5 N5 -3.9(9) . . . . ?
C2 C4 C5 C6 172.7(6) . . . . ?
C2 C4 C9 C8 -172.7(6) . . . . ?
C2 C4 C9 C10 7.5(9) . . . . ?
C2A C4A C5A N5A 6(3) . . . . ?
C2A C4A C5A C6A -174.5(15) . . . . ?
C2A C4A C9A C8A 173.7(15) . . . . ?
C2A C4A C9A C10A -4(2) . . . . ?
C3 C2 C4 C5 -121.4(7) . . . . ?
C3 C2 C4 C9 53.0(9) . . . . ?
C3A C2A C4A C5A 57(2) . . . . ?
C3A C2A C4A C9A -118.0(19) . . . . ?
C4 C2 C3 N2 168.3(5) . . . . ?
C4 C5 C6 N6 -177.9(5) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C4A C2A C3A N2 -174.9(13) . . . . ?
C4A C5A C6A N6A -178.0(14) . . . . ?
C4A C5A C6A C7A -1(2) . . . . ?
C5 C4 C9 C8 1.8(9) . . . . ?
C5 C4 C9 C10 -178.0(5) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C5 C6 C7 C12 176.7(6) . . . . ?
C5A C4A C9A C8A -1(2) . . . . ?
C5A C4A C9A C10A -178.5(15) . . . . ?
C5A C6A C7A C8A 3(2) . . . . ?
C5A C6A C7A C12A -173.5(16) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C6 C7 C8 C11 176.6(5) . . . . ?
C6 C7 C12 C13 -50.2(9) . . . . ?
C6 C7 C12 C14 124.2(7) . . . . ?
C6A C7A C8A C9A -4(2) . . . . ?
C6A C7A C8A C11A 177.7(15) . . . . ?
C6A C7A C12A C13 105.2(17) . . . . ?
C6A C7A C12A C14 -41(2) . . . . ?
C7 C8 C9 C4 -0.4(10) . . . . ?
C7 C8 C9 C10 179.4(6) . . . . ?
C7 C12 C13 N3 -177.1(5) . . . . ?
C7 C12 C14 N4 177.5(6) . . . . ?
C7A C8A C9A C4A 2(2) . . . . ?
C7A C8A C9A C10A -179.4(14) . . . . ?
C7A C12A C13 N3 -176.6(12) . . . . ?
C7A C12A C14 N4 175.6(15) . . . . ?
C8 C7 C12 C13 125.8(7) . . . . ?
C8 C7 C12 C14 -59.8(10) . . . . ?
C8A C7A C12A C13 -72(2) . . . . ?
C8A C7A C12A C14 142.1(16) . . . . ?
C9 C4 C5 N5 -178.7(6) . . . . ?
C9 C4 C5 C6 -2.1(8) . . . . ?
C9A C4A C5A N5A -179.6(17) . . . . ?
C9A C4A C5A C6A 0(2) . . . . ?
C11 C8 C9 C4 -177.8(6) . . . . ?
C11 C8 C9 C10 2.1(9) . . . . ?
C11A C8A C9A C4A -179.0(15) . . . . ?
C11A C8A C9A C10A -1(2) . . . . ?
C12 C7 C8 C9 -176.8(6) . . . . ?
C12 C7 C8 C11 0.6(10) . . . . ?
C12A C7A C8A C9A 173.0(16) . . . . ?
C12A C7A C8A C11A -5(2) . . . . ?
C13 N3 N4 Zn1 152.1(2) . . . 4_566 ?
C13 N3 N4 C14 0.0(3) . . . . ?
C13 C12 C14 N4 -7.1(6) . . . . ?
C13 C12A C14 N4 24.6(12) . . . . ?
C14 C12 C13 N3 7.0(6) . . . . ?
C14 C12A C13 N3 -25.1(12) . . . . ?

_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 -0.724 0.000 0.500 196.6 21.9 ?
2 -0.483 0.500 1.000 196.6 21.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_b_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2129034'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 N6 S Zn'
_chemical_formula_sum            'C12 H6 N6 S Zn'
_chemical_formula_weight         331.66
_chemical_absolute_configuration ?
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   16.5490(14)
_cell_length_b                   16.5490(14)
_cell_length_c                   12.4563(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3411.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      60.144
_cell_measurement_theta_min      3.285
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1318 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.7348.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2887
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.866
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_temperature      190.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.875
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                2751
_reflns_number_total             2887
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 1106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+1.6530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1932
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.521(5)
 0.479(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C12(H12), C15(H15), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C9(C8,C13,C12,C11,C10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.23705(10) 0.32217(10) -0.00779(17) 0.0230(4) Uani 1 1 d . . . . .
S5 S 0.1401(4) 0.5135(4) 0.6188(5) 0.0742(17) Uani 1 1 d . U . . .
N1 N 0.2555(7) 0.3612(6) 0.2236(9) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.2199(7) 0.3853(7) 0.1279(11) 0.035(2) Uani 1 1 d . . . . .
N3 N -0.1614(5) 0.7593(6) 0.5089(8) 0.0207(18) Uani 1 1 d . . . . .
N4 N -0.1235(6) 0.7434(6) 0.6060(8) 0.0222(19) Uani 1 1 d . . . . .
N5 N 0.1670(10) 0.4877(9) 0.4943(16) 0.062(4) Uani 1 1 d . . . . .
N6 N 0.0692(10) 0.5813(11) 0.5918(14) 0.059(3) Uani 1 1 d . U . . .
C5 C 0.1757(11) 0.4496(10) 0.1473(15) 0.047(4) Uani 1 1 d . . . . .
H5 H 0.148691 0.480100 0.093561 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2253(8) 0.4096(8) 0.3001(12) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.238306 0.404393 0.374087 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1733(9) 0.4678(8) 0.2605(13) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.1196(6) 0.5315(6) 0.4300(8) 0.044(3) Uani 1 1 d G . . . .
C8 C 0.1212(5) 0.5292(5) 0.3184(8) 0.035(2) Uani 1 1 d G . . . .
C13 C 0.0704(6) 0.5791(6) 0.2594(6) 0.044(3) Uani 1 1 d G . . . .
H13 H 0.071565 0.577532 0.183187 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0180(6) 0.6315(6) 0.3119(8) 0.047(4) Uani 1 1 d G . . . .
H12 H -0.016772 0.665663 0.271541 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0163(5) 0.6339(6) 0.4234(8) 0.037(3) Uani 1 1 d G . . . .
C10 C 0.0671(6) 0.5839(6) 0.4825(6) 0.044(3) Uani 1 1 d G . . . .
C14 C -0.0510(6) 0.6852(7) 0.4775(12) 0.0232(19) Uani 1 1 d . . . . .
C15 C -0.0577(8) 0.7027(8) 0.5876(12) 0.028(2) Uani 1 1 d . . . . .
H15 H -0.019729 0.687007 0.640827 0.034 Uiso 1 1 calc R U . . .
C16 C -0.1139(8) 0.7279(9) 0.4358(12) 0.031(3) Uani 1 1 d . . . . .
H16 H -0.122498 0.734290 0.360922 0.037 Uiso 1 1 calc R U . . .


_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 N1 1.979(10) 7_544 ?
Zn1 N2 2.008(13) . ?
Zn1 N3 1.987(9) 5_544 ?
Zn1 N4 1.948(10) 3_654 ?
S5 N5 1.669(19) . ?
S5 N6 1.659(17) . ?
N1 N2 1.387(18) . ?
N1 C6 1.342(16) . ?
N2 C5 1.313(19) . ?
N3 N4 1.387(14) . ?
N3 C16 1.311(16) . ?
N4 C15 1.300(16) . ?
N5 C9 1.335(18) . ?
N6 C10 1.363(19) . ?
C5 H5 0.9500 . ?
C5 C7 1.44(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(2) . ?
C7 C8 1.515(13) . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C11 C14 1.554(12) . ?
C14 C15 1.41(2) . ?
C14 C16 1.360(19) . ?
C15 H15 0.9500 . ?
C16 H16 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
N1 Zn1 N2 105.9(5) 7_544 . ?
N1 Zn1 N3 114.5(4) 7_544 5_544 ?
N3 Zn1 N2 107.7(5) 5_544 . ?
N4 Zn1 N1 107.0(4) 3_654 7_544 ?
N4 Zn1 N2 121.1(4) 3_654 . ?
N4 Zn1 N3 101.1(5) 3_654 5_544 ?
N6 S5 N5 100.0(8) . . ?
N2 N1 Zn1 125.0(8) . 8_454 ?
C6 N1 Zn1 127.9(10) . 8_454 ?
C6 N1 N2 106.3(11) . . ?
N1 N2 Zn1 120.9(8) . . ?
C5 N2 Zn1 130.9(12) . . ?
C5 N2 N1 108.2(12) . . ?
N4 N3 Zn1 125.0(7) . 5_455 ?
C16 N3 Zn1 130.0(10) . 5_455 ?
C16 N3 N4 105.0(10) . . ?
N3 N4 Zn1 121.3(7) . 4_465 ?
C15 N4 Zn1 128.8(10) . 4_465 ?
C15 N4 N3 108.9(11) . . ?
C9 N5 S5 105.2(10) . . ?
C10 N6 S5 104.0(10) . . ?
N2 C5 H5 124.3 . . ?
N2 C5 C7 111.3(14) . . ?
C7 C5 H5 124.3 . . ?
N1 C6 H6 123.4 . . ?
N1 C6 C7 113.2(14) . . ?
C7 C6 H6 123.4 . . ?
C5 C7 C8 128.5(13) . . ?
C6 C7 C5 100.7(12) . . ?
C6 C7 C8 130.6(14) . . ?
N5 C9 C8 124.9(9) . . ?
N5 C9 C10 115.1(9) . . ?
C8 C9 C10 120.0 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 119.4(8) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 117.6(8) . . ?
C10 C11 C14 122.0(8) . . ?
N6 C10 C9 115.8(9) . . ?
N6 C10 C11 124.2(9) . . ?
C11 C10 C9 120.0 . . ?
C15 C14 C11 126.3(11) . . ?
C16 C14 C11 131.8(12) . . ?
C16 C14 C15 101.8(10) . . ?
N4 C15 C14 110.2(12) . . ?
N4 C15 H15 124.9 . . ?
C14 C15 H15 124.9 . . ?
N3 C16 C14 113.6(14) . . ?
N3 C16 H16 123.2 . . ?
C14 C16 H16 123.2 . . ?

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 N1 N2 Zn1 -2.4(14) 8_454 . . . ?
Zn1 N1 N2 C5 175.4(11) 8_454 . . . ?
Zn1 N1 C6 C7 -172.8(10) 8_454 . . . ?
Zn1 N2 C5 C7 172.2(11) . . . . ?
Zn1 N3 N4 Zn1 12.6(13) 5_455 . . 4_465 ?
Zn1 N3 N4 C15 -178.4(9) 5_455 . . . ?
Zn1 N3 C16 C14 -177.1(9) 5_455 . . . ?
Zn1 N4 C15 C14 164.3(9) 4_465 . . . ?
S5 N5 C9 C8 -179.9(8) . . . . ?
S5 N5 C9 C10 1.7(14) . . . . ?
S5 N6 C10 C9 1.4(15) . . . . ?
S5 N6 C10 C11 -179.3(8) . . . . ?
N1 N2 C5 C7 -5.4(19) . . . . ?
N1 C6 C7 C5 -0.5(18) . . . . ?
N1 C6 C7 C8 174.2(13) . . . . ?
N2 N1 C6 C7 -2.5(16) . . . . ?
N2 C5 C7 C6 3.6(19) . . . . ?
N2 C5 C7 C8 -171.2(14) . . . . ?
N3 N4 C15 C14 -3.5(16) . . . . ?
N4 N3 C16 C14 6.1(16) . . . . ?
N5 S5 N6 C10 -0.3(15) . . . . ?
N5 C9 C8 C7 6.5(16) . . . . ?
N5 C9 C8 C13 -178.3(15) . . . . ?
N5 C9 C10 N6 -2.2(15) . . . . ?
N5 C9 C10 C11 178.5(13) . . . . ?
N6 S5 N5 C9 -0.8(15) . . . . ?
C5 C7 C8 C9 171.8(14) . . . . ?
C5 C7 C8 C13 -3(2) . . . . ?
C6 N1 N2 Zn1 -173.1(9) . . . . ?
C6 N1 N2 C5 4.8(15) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C6 C7 C8 C13 -176.8(14) . . . . ?
C7 C8 C13 C12 175.2(11) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C9 C10 N6 179.4(14) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C11 C14 -172.3(10) . . . . ?
C12 C11 C10 N6 -179.3(15) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 C15 -172.4(11) . . . . ?
C12 C11 C14 C16 3.3(18) . . . . ?
C11 C14 C15 N4 -176.5(12) . . . . ?
C11 C14 C16 N3 175.6(12) . . . . ?
C10 C9 C8 C7 -175.2(11) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C11 C14 C15 15.4(17) . . . . ?
C10 C11 C14 C16 -168.9(13) . . . . ?
C14 C11 C10 N6 -7.3(15) . . . . ?
C14 C11 C10 C9 172.0(10) . . . . ?
C15 C14 C16 N3 -7.9(17) . . . . ?
C16 N3 N4 Zn1 -170.3(10) . . . 4_465 ?
C16 N3 N4 C15 -1.4(14) . . . . ?
C16 C14 C15 N4 6.7(16) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.048 0.430 -0.048 1297 311 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.521(5)
2 0.479(5)

####################################################################### 
# 
# 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_cu_250_wsj_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2129033'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H64 N16 O16 Se4 Zn4, O'
_chemical_formula_sum            'C112 H64 N16 O17 Se4 Zn4'
_chemical_formula_weight         2483.11
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4136(3)
_cell_length_b                   15.0054(4)
_cell_length_c                   15.7481(4)
_cell_angle_alpha                88.538(2)
_cell_angle_beta                 87.9310(10)
_cell_angle_gamma                81.4230(10)
_cell_volume                     2431.19(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      66.722
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.228
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30102
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.716
_diffrn_reflns_theta_max         66.716
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7140
_reflns_number_total             8587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     1185
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      2.556
_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)+(0.0526P)²+31.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C51A-C46A \\sim C51A-C50A \\sim C55A-C50A \\sim C55A-C54A \\sim C54A-C53A
\\sim C53A-C52A \\sim C52A-
 C49A \\sim C50A-C49A \\sim C49A-C48A \\sim C48A-C45A \\sim C46A-C45A
 with sigma of 0.02
 C41-C45A \\sim C45A-C49A
 with sigma of 0.02
 C57-C46A \\sim C57-C50A
 with sigma of 0.02
 Se2A-N47A \\sim Se2A-N44A
 with sigma of 0.02
 N47A-C46A \\sim N44A-C45A
 with sigma of 0.02
3. Restrained planarity
 Se2A, N44A, C45A, C46A, N47A, C51A, C50A, C49A, C48A, C52A, C54A, C53A, C55A
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
6. Others
 Sof(C51A)=Sof(C46A)=Sof(C45A)=Sof(C48A)=Sof(C49A)=Sof(C50A)=Sof(C55A)=
 Sof(H55A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C52A)=Sof(H52A)=
 Sof(N47A)=Sof(Se2A)=Sof(N44A)=1-FVAR(1)
 Sof(Se2)=Sof(N44)=Sof(C45)=Sof(C46)=Sof(N47)=Sof(C48)=Sof(C51)=Sof(C52)=
 Sof(H52)=Sof(C49)=Sof(C50)=Sof(C55)=Sof(H55)=Sof(C54)=Sof(H54)=Sof(C53)=
 Sof(H53)=FVAR(1)
 Fixed Sof: O9(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C52(H52), C55(H55), C54(H54), C53(H53), C56(H56), C58(H58), C59(H59),
  C60(H60), C55A(H55A), C53A(H53A), C54A(H54A), C52A(H52A)
7.b Fitted hexagon refined as free rotating group:
 C52(C49,C50,C55,C54,C53)
7.c Naphthalene refined as free rotating group:
 C51A(C46A,C45A,C48A,C49A,C50A,C55A,C53A,C54A,C52A)
;
_atom_sites_solution_hydrogens   geom
_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
Se1 Se 0.52626(10) -0.24421(7) 0.39589(6) 0.0412(3) Uani 1 1 d . U . . .
Se2 Se 1.00058(13) 0.80394(8) 0.35354(10) 0.0438(4) Uani 0.837(4) 1 d . U P A 1
Zn1 Zn 0.74049(8) -0.09414(5) -0.10198(5) 0.0152(2) Uani 1 1 d . U . . .
Zn2 Zn 0.78551(8) 0.63495(6) -0.12669(5) 0.0157(2) Uani 1 1 d . U . . .
O1 O 0.6151(4) 0.7121(3) -0.1302(3) 0.0252(10) Uani 1 1 d . U . . .
O2 O 0.5696(4) 0.8544(3) -0.0899(3) 0.0209(10) Uani 1 1 d . U . . .
O3 O -0.0374(5) 0.6720(3) -0.1224(3) 0.0258(10) Uani 1 1 d . U . . .
O4 O -0.0916(4) 0.8178(3) -0.0956(3) 0.0262(11) Uani 1 1 d . U . . .
O5 O 0.6684(5) 0.0399(3) -0.1166(3) 0.0235(10) Uani 1 1 d . U . . .
O6 O 0.8802(5) 0.0308(4) -0.1181(4) 0.0367(13) Uani 1 1 d . U . . .
O7 O 0.8022(5) 0.5028(3) -0.1304(3) 0.0299(11) Uani 1 1 d . U . . .
O8 O 0.6082(7) 0.5060(4) -0.1887(5) 0.0556(19) Uani 1 1 d . U . . .
N1 N 0.7358(5) -0.0793(4) 0.0341(3) 0.0171(10) Uani 1 1 d . U . . .
N2 N 0.7339(6) -0.1005(4) 0.7590(4) 0.0248(12) Uani 1 1 d . U . . .
N3 N 0.7815(6) 0.6253(4) 0.0113(4) 0.0225(11) Uani 1 1 d . U . . .
N4 N 0.8054(6) 0.6454(4) 0.7351(4) 0.0279(13) Uani 1 1 d . U . . .
C1 C 0.5373(6) 0.7802(4) -0.1086(4) 0.0180(12) Uani 1 1 d . U . . .
C2 C 0.3955(6) 0.7727(4) -0.1077(4) 0.0183(12) Uani 1 1 d . U . . .
C3 C 0.3024(6) 0.8451(5) -0.0858(4) 0.0209(13) Uani 1 1 d . U . . .
H3 H 0.328791 0.900148 -0.070186 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1707(6) 0.8382(5) -0.0864(4) 0.0210(13) Uani 1 1 d . U . . .
H4 H 0.107814 0.888309 -0.071317 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1315(6) 0.7582(4) -0.1089(4) 0.0185(12) Uani 1 1 d . U . . .
C6 C 0.2250(7) 0.6848(5) -0.1286(5) 0.0296(15) Uani 1 1 d . U . . .
H6 H 0.198793 0.628850 -0.141650 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3548(7) 0.6923(5) -0.1295(5) 0.0263(14) Uani 1 1 d . U . . .
H7 H 0.417376 0.642161 -0.145101 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0105(6) 0.7490(4) -0.1092(4) 0.0181(12) Uani 1 1 d . U . . .
C9 C 0.7072(8) 0.4667(5) -0.1558(5) 0.0312(15) Uani 1 1 d . U . . .
C10 C 0.7231(7) 0.3650(5) -0.1463(5) 0.0297(15) Uani 1 1 d . U . . .
C11 C 0.8420(8) 0.3162(5) -0.1260(5) 0.0329(16) Uani 1 1 d . U . . .
H11 H 0.913390 0.346735 -0.115847 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8573(8) 0.2223(5) -0.1205(6) 0.0320(16) Uani 1 1 d . U . . .
H12 H 0.940127 0.189197 -0.108891 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7534(7) 0.1770(5) -0.1318(5) 0.0256(14) Uani 1 1 d . U . . .
C14 C 0.7713(6) 0.0752(4) -0.1219(4) 0.0203(13) Uani 1 1 d . U . . .
C15 C 0.6359(8) 0.2257(6) -0.1510(6) 0.0402(18) Uani 1 1 d . U . . .
H15 H 0.564016 0.195021 -0.159229 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6194(9) 0.3194(6) -0.1587(7) 0.0438(19) Uani 1 1 d . U . . .
H16 H 0.537066 0.351934 -0.172451 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6213(6) -0.0720(4) 0.0772(4) 0.0190(12) Uani 1 1 d . U . . .
H17 H 0.545094 -0.073645 0.046233 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6084(6) -0.0622(5) 0.1637(4) 0.0207(13) Uani 1 1 d . U . . .
H18 H 0.525378 -0.059779 0.191402 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7173(7) -0.0559(5) 0.2106(4) 0.0207(13) Uani 1 1 d . U . . .
C20 C 0.8351(7) -0.0592(5) 0.1658(4) 0.0223(13) Uani 1 1 d . U . . .
H20 H 0.912049 -0.054238 0.194901 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8401(6) -0.0697(4) 0.0780(4) 0.0198(13) Uani 1 1 d . U . . .
H21 H 0.921098 -0.070018 0.048131 0.024 Uiso 1 1 calc R U . . .
N22 N 0.5899(6) -0.1800(5) 0.3131(4) 0.0309(13) Uani 1 1 d . U . . .
C23 C 0.6452(7) -0.1170(5) 0.3506(5) 0.0259(14) Uani 1 1 d . U . . .
C24 C 0.6422(7) -0.1202(5) 0.4435(5) 0.0279(14) Uani 1 1 d . U . . .
N25 N 0.5824(7) -0.1852(5) 0.4801(4) 0.0347(14) Uani 1 1 d . U . . .
C26 C 0.7066(7) -0.0508(5) 0.3050(4) 0.0238(13) Uani 1 1 d . U . . .
C27 C 0.7503(7) 0.0163(5) 0.3501(4) 0.0256(14) Uani 1 1 d . U . . .
C28 C 0.7471(7) 0.0125(5) 0.4433(4) 0.0255(14) Uani 1 1 d . U . . .
C29 C 0.7010(7) -0.0579(5) 0.4890(4) 0.0265(14) Uani 1 1 d . U . . .
C30 C 0.7910(8) 0.0939(5) 0.3097(5) 0.0304(15) Uani 1 1 d . U . . .
H30 H 0.794838 0.097534 0.249391 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8244(9) 0.1626(6) 0.3540(6) 0.0376(17) Uani 1 1 d . U . . .
H31 H 0.850195 0.213369 0.324507 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8212(9) 0.1596(6) 0.4426(6) 0.0391(17) Uani 1 1 d . U . . .
H32 H 0.843814 0.208693 0.472842 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7863(8) 0.0877(6) 0.4858(5) 0.0360(17) Uani 1 1 d . U . . .
H33 H 0.787640 0.086467 0.546108 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6201(7) -0.0960(5) 0.7212(5) 0.0269(14) Uani 1 1 d . U . . .
H34 H 0.545111 -0.102598 0.755559 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6061(7) -0.0823(5) 0.6353(5) 0.0276(15) Uani 1 1 d . U . . .
H35 H 0.523121 -0.080966 0.611663 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7122(7) -0.0704(5) 0.5828(4) 0.0261(14) Uani 1 1 d . U . . .
C37 C 0.8305(8) -0.0769(6) 0.6221(5) 0.0353(17) Uani 1 1 d . U . . .
H37 H 0.907298 -0.071672 0.589025 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8373(8) -0.0910(6) 0.7088(5) 0.0324(16) Uani 1 1 d . U . . .
H38 H 0.919371 -0.094046 0.734061 0.039 Uiso 1 1 calc R U . . .
C39 C 0.8478(7) 0.5536(5) 0.0500(5) 0.0265(14) Uani 1 1 d . U . . .
H39 H 0.886179 0.504553 0.016064 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8632(7) 0.5470(5) 0.1363(5) 0.0269(14) Uani 1 1 d . U . . .
H40 H 0.912645 0.494955 0.160696 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8058(7) 0.6172(5) 0.1878(4) 0.0256(13) Uani 1 1 d D U . . .
C42 C 0.7383(8) 0.6930(5) 0.1473(5) 0.0325(16) Uani 1 1 d . U . . .
H42 H 0.699474 0.743286 0.179409 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7285(8) 0.6940(5) 0.0602(5) 0.0308(15) Uani 1 1 d . U . . .
H43 H 0.681976 0.745852 0.033526 0.037 Uiso 1 1 calc R U . . .
N44 N 0.9353(11) 0.7399(7) 0.2774(6) 0.0328(15) Uani 0.837(4) 1 d . U P A 1
C45 C 0.8791(11) 0.6767(7) 0.3225(6) 0.0272(15) Uani 0.837(4) 1 d . U P A 1
C46 C 0.8852(11) 0.6788(7) 0.4138(6) 0.0277(15) Uani 0.837(4) 1 d . U P A 1
N47 N 0.9458(12) 0.7457(7) 0.4441(6) 0.0377(16) Uani 0.837(4) 1 d . U P A 1
C48 C 0.8142(12) 0.6131(8) 0.2815(6) 0.0270(15) Uani 0.837(4) 1 d . U P A 1
C51 C 0.8275(12) 0.6155(8) 0.4666(6) 0.0296(16) Uani 0.837(4) 1 d . U P A 1
C52 C 0.7015(11) 0.4848(6) 0.2982(3) 0.044(2) Uani 0.837(4) 1 d G U P A 1
H52 H 0.693517 0.485783 0.238235 0.053 Uiso 0.837(4) 1 calc R U P A 1
C49 C 0.7611(9) 0.5497(5) 0.3363(4) 0.0343(16) Uani 0.837(4) 1 d G U P A 1
C50 C 0.7728(8) 0.5483(5) 0.4239(4) 0.0333(16) Uani 0.837(4) 1 d G U P A 1
C55 C 0.7249(10) 0.4819(6) 0.4735(3) 0.044(2) Uani 0.837(4) 1 d G U P A 1
H55 H 0.732943 0.480887 0.533471 0.053 Uiso 0.837(4) 1 calc R U P A 1
C54 C 0.6653(9) 0.4169(5) 0.4355(4) 0.048(2) Uani 0.837(4) 1 d G U P A 1
H54 H 0.632623 0.371536 0.469348 0.058 Uiso 0.837(4) 1 calc R U P A 1
C53 C 0.6536(10) 0.4184(5) 0.3478(5) 0.049(2) Uani 0.837(4) 1 d G U P A 1
H53 H 0.612908 0.373982 0.321730 0.059 Uiso 0.837(4) 1 calc R U P A 1
C56 C 0.7037(8) 0.6396(6) 0.6025(5) 0.0335(16) Uani 1 1 d . U . . .
H56 H 0.625634 0.642720 0.572544 0.040 Uiso 1 1 calc R U . . .
C57 C 0.8230(8) 0.6251(5) 0.5585(5) 0.0301(14) Uani 1 1 d D U . . .
C58 C 0.9330(8) 0.6232(6) 0.6058(5) 0.0376(17) Uani 1 1 d . U . . .
H58 H 1.016624 0.614788 0.578488 0.045 Uiso 1 1 calc R U . . .
C59 C 0.9206(8) 0.6334(6) 0.6925(5) 0.0349(17) Uani 1 1 d . U . . .
H59 H 0.997239 0.631948 0.723702 0.042 Uiso 1 1 calc R U . . .
C60 C 0.6982(8) 0.6495(6) 0.6894(5) 0.0304(15) Uani 1 1 d . U . . .
H60 H 0.615582 0.659662 0.717932 0.036 Uiso 1 1 calc R U . . .
O9 O 0.611(2) 0.4120(14) -0.3503(12) 0.095(7) Uani 0.5 1 d . . P . .
C51A C 0.831(4) 0.617(2) 0.4557(15) 0.031(3) Uani 0.163(4) 1 d DG U P A 2
C46A C 0.774(3) 0.5518(16) 0.4162(14) 0.036(2) Uani 0.163(4) 1 d DG U P A 2
C45A C 0.773(3) 0.5503(18) 0.3281(14) 0.034(2) Uani 0.163(4) 1 d DG U P A 2
C48A C 0.827(5) 0.614(3) 0.2794(15) 0.029(3) Uani 0.163(4) 1 d DG U P A 2
C49A C 0.884(3) 0.680(2) 0.3189(18) 0.029(2) Uani 0.163(4) 1 d DG U P A 2
C50A C 0.885(3) 0.6816(19) 0.4071(18) 0.031(2) Uani 0.163(4) 1 d DG U P A 2
C55A C 0.942(5) 0.747(3) 0.447(2) 0.037(3) Uani 0.163(4) 1 d DG U P A 2
H55A H 0.942885 0.748282 0.506823 0.044 Uiso 0.163(4) 1 calc R U P A 2
C53A C 0.997(4) 0.811(2) 0.398(3) 0.041(3) Uani 0.163(4) 1 d DG U P A 2
H53A H 1.035154 0.856145 0.424887 0.049 Uiso 0.163(4) 1 calc R U P A 2
C54A C 0.995(4) 0.810(2) 0.310(3) 0.039(3) Uani 0.163(4) 1 d DG U P A 2
H54A H 1.032498 0.853498 0.276463 0.046 Uiso 0.163(4) 1 calc R U P A 2
C52A C 0.939(5) 0.744(3) 0.270(2) 0.034(3) Uani 0.163(4) 1 d DG U P A 2
H52A H 0.937574 0.742990 0.209972 0.041 Uiso 0.163(4) 1 calc R U P A 2
N47A N 0.709(5) 0.475(3) 0.468(2) 0.045(3) Uani 0.163(4) 1 d D U P A 2
Se2A Se 0.6630(9) 0.4206(6) 0.3847(6) 0.061(2) Uani 0.163(4) 1 d D U P A 2
N44A N 0.703(5) 0.469(3) 0.293(2) 0.044(3) Uani 0.163(4) 1 d D U P A 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
Se1 N22 1.770(7) . ?
Se1 N25 1.776(7) . ?
Se2 N44 1.770(11) . ?
Se2 N47 1.775(10) . ?
Zn1 O2 2.044(5) 1_545 ?
Zn1 O4 2.032(5) 1_645 ?
Zn1 O5 2.049(5) . ?
Zn1 N1 2.158(5) . ?
Zn1 N2 2.199(6) 1_554 ?
Zn2 O1 1.971(5) . ?
Zn2 O3 2.008(5) 1_655 ?
Zn2 O7 1.966(5) . ?
Zn2 N3 2.174(6) . ?
Zn2 N4 2.183(6) 1_554 ?
O1 C1 1.252(8) . ?
O2 C1 1.255(8) . ?
O3 C8 1.253(8) . ?
O4 C8 1.251(8) . ?
O5 C14 1.264(8) . ?
O6 C14 1.229(9) . ?
O7 C9 1.277(9) . ?
O8 C9 1.234(10) . ?
N1 C17 1.342(9) . ?
N1 C21 1.337(9) . ?
N2 C34 1.337(10) . ?
N2 C38 1.335(10) . ?
N3 C39 1.334(9) . ?
N3 C43 1.341(10) . ?
N4 C59 1.344(10) . ?
N4 C60 1.342(10) . ?
C1 C2 1.497(9) . ?
C2 C3 1.385(9) . ?
C2 C7 1.392(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(10) . ?
C5 C6 1.390(10) . ?
C5 C8 1.505(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(10) . ?
C7 H7 0.9500 . ?
C9 C10 1.515(10) . ?
C10 C11 1.385(11) . ?
C10 C16 1.384(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(10) . ?
C13 C14 1.517(9) . ?
C13 C15 1.368(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.373(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(10) . ?
C19 C20 1.388(10) . ?
C19 C26 1.490(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(10) . ?
C21 H21 0.9500 . ?
N22 C23 1.337(10) . ?
C23 C24 1.462(10) . ?
C23 C26 1.426(10) . ?
C24 N25 1.341(10) . ?
C24 C29 1.414(11) . ?
C26 C27 1.385(11) . ?
C27 C28 1.467(10) . ?
C27 C30 1.425(11) . ?
C28 C29 1.398(11) . ?
C28 C33 1.443(11) . ?
C29 C36 1.491(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.354(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.350(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.373(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(10) . ?
C36 C37 1.388(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.374(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(11) . ?
C41 C42 1.398(11) . ?
C41 C48 1.481(12) . ?
C41 C48A 1.47(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(11) . ?
C43 H43 0.9500 . ?
N44 C45 1.359(12) . ?
C45 C46 1.443(12) . ?
C45 C48 1.429(13) . ?
C46 N47 1.367(12) . ?
C46 C51 1.431(13) . ?
C48 C49 1.425(10) . ?
C51 C50 1.424(11) . ?
C51 C57 1.457(12) . ?
C52 H52 0.9500 . ?
C52 C49 1.3900 . ?
C52 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.391(11) . ?
C56 C60 1.377(11) . ?
C57 C58 1.384(12) . ?
C57 C51A 1.62(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(12) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C51A C46A 1.3900 . ?
C51A C50A 1.3900 . ?
C46A C45A 1.3900 . ?
C46A N47A 1.61(5) . ?
C45A C48A 1.3900 . ?
C45A N44A 1.62(5) . ?
C48A C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C52A 1.3900 . ?
C50A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
N47A Se2A 1.68(4) . ?
Se2A N44A 1.67(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
N22 Se1 N25 95.6(3) . . ?
N44 Se2 N47 96.1(4) . . ?
O2 Zn1 O5 99.38(19) 1_545 . ?
O2 Zn1 N1 88.80(19) 1_545 . ?
O2 Zn1 N2 90.1(2) 1_545 1_554 ?
O4 Zn1 O2 117.6(2) 1_645 1_545 ?
O4 Zn1 O5 143.0(2) 1_645 . ?
O4 Zn1 N1 90.4(2) 1_645 . ?
O4 Zn1 N2 93.8(2) 1_645 1_554 ?
O5 Zn1 N1 90.0(2) . . ?
O5 Zn1 N2 86.2(2) . 1_554 ?
N1 Zn1 N2 175.7(2) . 1_554 ?
O1 Zn2 O3 128.6(2) . 1_655 ?
O1 Zn2 N3 93.4(2) . . ?
O1 Zn2 N4 89.9(2) . 1_554 ?
O3 Zn2 N3 88.4(2) 1_655 . ?
O3 Zn2 N4 87.3(2) 1_655 1_554 ?
O7 Zn2 O1 121.8(2) . . ?
O7 Zn2 O3 109.6(2) . 1_655 ?
O7 Zn2 N3 89.2(2) . . ?
O7 Zn2 N4 91.4(2) . 1_554 ?
N3 Zn2 N4 175.6(2) . 1_554 ?
C1 O1 Zn2 152.0(5) . . ?
C1 O2 Zn1 133.1(4) . 1_565 ?
C8 O3 Zn2 127.6(4) . 1_455 ?
C8 O4 Zn1 159.4(5) . 1_465 ?
C14 O5 Zn1 101.8(4) . . ?
C9 O7 Zn2 119.2(5) . . ?
C17 N1 Zn1 119.2(4) . . ?
C21 N1 Zn1 123.5(4) . . ?
C21 N1 C17 117.1(6) . . ?
C34 N2 Zn1 120.4(5) . 1_556 ?
C38 N2 Zn1 121.5(5) . 1_556 ?
C38 N2 C34 116.8(6) . . ?
C39 N3 Zn2 119.6(5) . . ?
C39 N3 C43 117.5(6) . . ?
C43 N3 Zn2 122.4(5) . . ?
C59 N4 Zn2 123.3(5) . 1_556 ?
C60 N4 Zn2 118.5(5) . 1_556 ?
C60 N4 C59 117.3(7) . . ?
O1 C1 O2 124.8(6) . . ?
O1 C1 C2 117.1(6) . . ?
O2 C1 C2 118.1(6) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 C7 118.6(6) . . ?
C7 C2 C1 120.2(6) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 C8 120.7(6) . . ?
C6 C5 C8 120.0(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(7) . . ?
C6 C7 H7 119.7 . . ?
O3 C8 C5 116.7(6) . . ?
O4 C8 O3 125.3(6) . . ?
O4 C8 C5 118.0(6) . . ?
O7 C9 C10 115.2(7) . . ?
O8 C9 O7 126.5(7) . . ?
O8 C9 C10 118.3(7) . . ?
C11 C10 C9 120.5(7) . . ?
C16 C10 C9 120.5(7) . . ?
C16 C10 C11 119.1(7) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.6(6) . . ?
C15 C13 C12 118.8(7) . . ?
C15 C13 C14 121.6(7) . . ?
O5 C14 C13 116.0(6) . . ?
O6 C14 O5 122.8(6) . . ?
O6 C14 C13 121.2(6) . . ?
C13 C15 H15 119.3 . . ?
C13 C15 C16 121.4(8) . . ?
C16 C15 H15 119.3 . . ?
C10 C16 C15 119.8(8) . . ?
C10 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N1 C17 H17 118.2 . . ?
N1 C17 C18 123.5(6) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C26 120.5(6) . . ?
C20 C19 C18 117.0(6) . . ?
C20 C19 C26 122.4(6) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(6) . . ?
C21 C20 H20 120.1 . . ?
N1 C21 C20 122.8(6) . . ?
N1 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 N22 Se1 106.4(5) . . ?
N22 C23 C24 116.0(7) . . ?
N22 C23 C26 123.6(7) . . ?
C26 C23 C24 120.4(7) . . ?
N25 C24 C23 115.6(7) . . ?
N25 C24 C29 124.1(7) . . ?
C29 C24 C23 120.3(7) . . ?
C24 N25 Se1 106.3(5) . . ?
C23 C26 C19 118.0(6) . . ?
C27 C26 C19 123.2(6) . . ?
C27 C26 C23 118.7(6) . . ?
C26 C27 C28 120.2(7) . . ?
C26 C27 C30 122.5(7) . . ?
C30 C27 C28 117.2(7) . . ?
C29 C28 C27 121.6(7) . . ?
C29 C28 C33 121.3(7) . . ?
C33 C28 C27 116.9(7) . . ?
C24 C29 C36 119.0(7) . . ?
C28 C29 C24 118.0(6) . . ?
C28 C29 C36 123.0(7) . . ?
C27 C30 H30 118.7 . . ?
C31 C30 C27 122.5(7) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(8) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(8) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.0 . . ?
C32 C33 C28 122.1(7) . . ?
C32 C33 H33 119.0 . . ?
N2 C34 H34 118.3 . . ?
N2 C34 C35 123.4(7) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C29 121.7(7) . . ?
C35 C36 C37 116.0(7) . . ?
C37 C36 C29 122.1(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.8 . . ?
N2 C38 C37 123.1(7) . . ?
N2 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
N3 C39 H39 118.4 . . ?
N3 C39 C40 123.3(7) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(7) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 117.1(7) . . ?
C40 C41 C48 122.5(8) . . ?
C40 C41 C48A 120.7(19) . . ?
C42 C41 C48 120.4(8) . . ?
C42 C41 C48A 121.9(19) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(7) . . ?
C43 C42 H42 120.4 . . ?
N3 C43 C42 123.2(7) . . ?
N3 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C45 N44 Se2 105.9(6) . . ?
N44 C45 C46 116.6(8) . . ?
N44 C45 C48 121.6(8) . . ?
C48 C45 C46 121.7(8) . . ?
N47 C46 C45 115.3(8) . . ?
N47 C46 C51 124.0(8) . . ?
C51 C46 C45 120.7(8) . . ?
C46 N47 Se2 106.1(6) . . ?
C45 C48 C41 119.2(8) . . ?
C49 C48 C41 125.0(8) . . ?
C49 C48 C45 115.8(7) . . ?
C46 C51 C57 119.4(8) . . ?
C50 C51 C46 116.4(7) . . ?
C50 C51 C57 124.1(8) . . ?
C49 C52 H52 120.0 . . ?
C49 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C49 C48 117.2(5) . . ?
C50 C49 C48 122.7(5) . . ?
C50 C49 C52 120.0 . . ?
C49 C50 C51 122.3(5) . . ?
C55 C50 C51 117.6(5) . . ?
C55 C50 C49 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C57 C56 H56 119.8 . . ?
C60 C56 H56 119.8 . . ?
C60 C56 C57 120.4(7) . . ?
C56 C57 C51 119.9(8) . . ?
C56 C57 C51A 120.9(17) . . ?
C58 C57 C51 123.2(8) . . ?
C58 C57 C56 116.9(7) . . ?
C58 C57 C51A 122.1(17) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.7(8) . . ?
C59 C58 H58 120.1 . . ?
N4 C59 C58 123.2(8) . . ?
N4 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
N4 C60 C56 122.4(7) . . ?
N4 C60 H60 118.8 . . ?
C56 C60 H60 118.8 . . ?
C46A C51A C57 120.5(7) . . ?
C50A C51A C57 119.3(7) . . ?
C51A C46A N47A 123.4(17) . . ?
C45A C46A C51A 120.0 . . ?
C45A C46A N47A 116.6(17) . . ?
C46A C45A N44A 113.4(17) . . ?
C48A C45A C46A 120.0 . . ?
C48A C45A N44A 126.6(17) . . ?
C45A C48A C41 117.1(15) . . ?
C45A C48A C49A 120.0 . . ?
C49A C48A C41 122.3(15) . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A C52A 120.0 . . ?
C50A C49A C52A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C55A C50A C51A 120.0 . . ?
C55A C50A C49A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
C50A C55A C53A 120.0 . . ?
C53A C55A H55A 120.0 . . ?
C55A C53A H53A 120.0 . . ?
C54A C53A C55A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C52A C54A C53A 120.0 . . ?
C52A C54A H54A 120.0 . . ?
C49A C52A H52A 120.0 . . ?
C54A C52A C49A 120.0 . . ?
C54A C52A H52A 120.0 . . ?
C46A N47A Se2A 99(2) . . ?
N44A Se2A N47A 111(3) . . ?
C45A N44A Se2A 100(2) . . ?

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
Se1 N22 C23 C24 1.9(8) . . . . ?
Se1 N22 C23 C26 -179.3(6) . . . . ?
Se2 N44 C45 C46 0.7(10) . . . . ?
Se2 N44 C45 C48 179.1(8) . . . . ?
Zn1 O2 C1 O1 11.1(10) 1_565 . . . ?
Zn1 O2 C1 C2 -167.1(4) 1_565 . . . ?
Zn1 O4 C8 O3 -32.3(18) 1_465 . . . ?
Zn1 O4 C8 C5 148.3(11) 1_465 . . . ?
Zn1 O5 C14 O6 0.0(8) . . . . ?
Zn1 O5 C14 C13 -178.9(5) . . . . ?
Zn1 N1 C17 C18 -179.9(5) . . . . ?
Zn1 N1 C21 C20 179.2(5) . . . . ?
Zn1 N2 C34 C35 167.2(6) 1_556 . . . ?
Zn1 N2 C38 C37 -166.9(7) 1_556 . . . ?
Zn2 O1 C1 O2 30.6(14) . . . . ?
Zn2 O1 C1 C2 -151.3(8) . . . . ?
Zn2 O3 C8 O4 0.3(10) 1_455 . . . ?
Zn2 O3 C8 C5 179.7(4) 1_455 . . . ?
Zn2 O7 C9 O8 9.4(12) . . . . ?
Zn2 O7 C9 C10 -172.9(5) . . . . ?
Zn2 N3 C39 C40 172.0(6) . . . . ?
Zn2 N3 C43 C42 -172.2(6) . . . . ?
Zn2 N4 C59 C58 167.4(7) 1_556 . . . ?
Zn2 N4 C60 C56 -167.8(7) 1_556 . . . ?
O1 C1 C2 C3 -179.1(6) . . . . ?
O1 C1 C2 C7 0.5(10) . . . . ?
O2 C1 C2 C3 -0.8(9) . . . . ?
O2 C1 C2 C7 178.9(6) . . . . ?
O7 C9 C10 C11 -11.0(12) . . . . ?
O7 C9 C10 C16 169.7(8) . . . . ?
O8 C9 C10 C11 166.9(9) . . . . ?
O8 C9 C10 C16 -12.4(13) . . . . ?
N1 C17 C18 C19 2.6(10) . . . . ?
N2 C34 C35 C36 -1.3(12) . . . . ?
N3 C39 C40 C41 1.2(12) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C1 C2 C7 C6 179.9(7) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C2 C7 C6 -0.5(11) . . . . ?
C3 C4 C5 C6 1.7(11) . . . . ?
C3 C4 C5 C8 179.4(6) . . . . ?
C4 C5 C6 C7 -2.9(12) . . . . ?
C4 C5 C8 O3 -173.4(6) . . . . ?
C4 C5 C8 O4 6.1(10) . . . . ?
C5 C6 C7 C2 2.3(12) . . . . ?
C6 C5 C8 O3 4.3(10) . . . . ?
C6 C5 C8 O4 -176.2(7) . . . . ?
C7 C2 C3 C4 -0.7(10) . . . . ?
C8 C5 C6 C7 179.4(7) . . . . ?
C9 C10 C11 C12 -177.6(8) . . . . ?
C9 C10 C16 C15 179.1(9) . . . . ?
C10 C11 C12 C13 -2.6(13) . . . . ?
C11 C10 C16 C15 -0.3(15) . . . . ?
C11 C12 C13 C14 -177.5(7) . . . . ?
C11 C12 C13 C15 2.0(13) . . . . ?
C12 C13 C14 O5 166.7(7) . . . . ?
C12 C13 C14 O6 -12.2(11) . . . . ?
C12 C13 C15 C16 -0.5(14) . . . . ?
C13 C15 C16 C10 -0.4(16) . . . . ?
C14 C13 C15 C16 179.0(9) . . . . ?
C15 C13 C14 O5 -12.7(11) . . . . ?
C15 C13 C14 O6 168.3(8) . . . . ?
C16 C10 C11 C12 1.7(13) . . . . ?
C17 N1 C21 C20 4.7(10) . . . . ?
C17 C18 C19 C20 0.6(10) . . . . ?
C17 C18 C19 C26 -176.4(6) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C18 C19 C26 C23 51.3(10) . . . . ?
C18 C19 C26 C27 -127.1(8) . . . . ?
C19 C20 C21 N1 -1.8(11) . . . . ?
C19 C26 C27 C28 -174.5(7) . . . . ?
C19 C26 C27 C30 10.0(11) . . . . ?
C20 C19 C26 C23 -125.5(8) . . . . ?
C20 C19 C26 C27 56.2(10) . . . . ?
C21 N1 C17 C18 -5.2(10) . . . . ?
N22 Se1 N25 C24 1.4(6) . . . . ?
N22 C23 C24 N25 -1.0(10) . . . . ?
N22 C23 C24 C29 178.4(7) . . . . ?
N22 C23 C26 C19 -4.2(11) . . . . ?
N22 C23 C26 C27 174.2(7) . . . . ?
C23 C24 N25 Se1 -0.5(8) . . . . ?
C23 C24 C29 C28 7.7(11) . . . . ?
C23 C24 C29 C36 -171.8(7) . . . . ?
C23 C26 C27 C28 7.1(11) . . . . ?
C23 C26 C27 C30 -168.3(7) . . . . ?
C24 C23 C26 C19 174.5(7) . . . . ?
C24 C23 C26 C27 -7.1(11) . . . . ?
C24 C29 C36 C35 -51.1(11) . . . . ?
C24 C29 C36 C37 124.4(9) . . . . ?
N25 Se1 N22 C23 -1.9(6) . . . . ?
N25 C24 C29 C28 -173.0(7) . . . . ?
N25 C24 C29 C36 7.5(12) . . . . ?
C26 C19 C20 C21 176.0(7) . . . . ?
C26 C23 C24 N25 -179.8(7) . . . . ?
C26 C23 C24 C29 -0.4(11) . . . . ?
C26 C27 C28 C29 0.2(11) . . . . ?
C26 C27 C28 C33 -176.1(7) . . . . ?
C26 C27 C30 C31 174.9(8) . . . . ?
C27 C28 C29 C24 -7.7(11) . . . . ?
C27 C28 C29 C36 171.8(7) . . . . ?
C27 C28 C33 C32 1.7(12) . . . . ?
C27 C30 C31 C32 0.6(14) . . . . ?
C28 C27 C30 C31 -0.7(12) . . . . ?
C28 C29 C36 C35 129.5(8) . . . . ?
C28 C29 C36 C37 -55.1(11) . . . . ?
C29 C24 N25 Se1 -179.9(6) . . . . ?
C29 C28 C33 C32 -174.6(8) . . . . ?
C29 C36 C37 C38 -178.1(8) . . . . ?
C30 C27 C28 C29 175.9(7) . . . . ?
C30 C27 C28 C33 -0.4(10) . . . . ?
C30 C31 C32 C33 0.8(14) . . . . ?
C31 C32 C33 C28 -2.0(14) . . . . ?
C33 C28 C29 C24 168.5(7) . . . . ?
C33 C28 C29 C36 -12.0(11) . . . . ?
C34 N2 C38 C37 0.2(12) . . . . ?
C34 C35 C36 C29 178.3(7) . . . . ?
C34 C35 C36 C37 2.5(12) . . . . ?
C35 C36 C37 C38 -2.4(12) . . . . ?
C36 C37 C38 N2 1.2(14) . . . . ?
C38 N2 C34 C35 -0.1(12) . . . . ?
C39 N3 C43 C42 -0.8(12) . . . . ?
C39 C40 C41 C42 -2.2(11) . . . . ?
C39 C40 C41 C48 177.6(8) . . . . ?
C39 C40 C41 C48A -176.2(16) . . . . ?
C40 C41 C42 C43 1.7(12) . . . . ?
C40 C41 C48 C45 117.1(10) . . . . ?
C40 C41 C48 C49 -63.3(13) . . . . ?
C40 C41 C48A C45A -69(3) . . . . ?
C40 C41 C48A C49A 120.2(19) . . . . ?
C41 C42 C43 N3 -0.3(13) . . . . ?
C41 C48 C49 C52 2.7(14) . . . . ?
C41 C48 C49 C50 179.4(10) . . . . ?
C41 C48A C49A C50A 171(4) . . . . ?
C41 C48A C49A C52A -9(4) . . . . ?
C42 C41 C48 C45 -63.2(12) . . . . ?
C42 C41 C48 C49 116.4(11) . . . . ?
C42 C41 C48A C45A 117.5(17) . . . . ?
C42 C41 C48A C49A -54(3) . . . . ?
C43 N3 C39 C40 0.3(11) . . . . ?
N44 Se2 N47 C46 2.2(8) . . . . ?
N44 C45 C46 N47 1.0(13) . . . . ?
N44 C45 C46 C51 179.4(9) . . . . ?
N44 C45 C48 C41 -1.2(15) . . . . ?
N44 C45 C48 C49 179.1(8) . . . . ?
C45 C46 N47 Se2 -2.1(11) . . . . ?
C45 C46 C51 C50 4.0(13) . . . . ?
C45 C46 C51 C57 -173.5(11) . . . . ?
C45 C48 C49 C52 -177.7(7) . . . . ?
C45 C48 C49 C50 -1.0(11) . . . . ?
C46 C45 C48 C41 177.1(11) . . . . ?
C46 C45 C48 C49 -2.6(13) . . . . ?
C46 C51 C50 C49 -7.6(12) . . . . ?
C46 C51 C50 C55 175.3(7) . . . . ?
C46 C51 C57 C56 118.6(10) . . . . ?
C46 C51 C57 C58 -59.5(13) . . . . ?
N47 Se2 N44 C45 -1.7(8) . . . . ?
N47 C46 C51 C50 -177.8(9) . . . . ?
N47 C46 C51 C57 4.8(16) . . . . ?
C48 C41 C42 C43 -178.0(8) . . . . ?
C48 C45 C46 N47 -177.4(9) . . . . ?
C48 C45 C46 C51 1.0(14) . . . . ?
C48 C49 C50 C51 6.4(10) . . . . ?
C48 C49 C50 C55 -176.6(8) . . . . ?
C51 C46 N47 Se2 179.5(8) . . . . ?
C51 C50 C55 C54 177.2(8) . . . . ?
C51 C57 C58 C59 179.5(9) . . . . ?
C52 C49 C50 C51 -177.0(8) . . . . ?
C52 C49 C50 C55 0.0 . . . . ?
C49 C52 C53 C54 0.0 . . . . ?
C49 C50 C55 C54 0.0 . . . . ?
C50 C51 C57 C56 -58.7(14) . . . . ?
C50 C51 C57 C58 123.3(11) . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C53 C52 C49 C48 176.8(8) . . . . ?
C53 C52 C49 C50 0.0 . . . . ?
C56 C57 C58 C59 1.4(13) . . . . ?
C56 C57 C51A C46A -59(3) . . . . ?
C56 C57 C51A C50A 116.4(17) . . . . ?
C57 C51 C50 C49 169.7(10) . . . . ?
C57 C51 C50 C55 -7.4(14) . . . . ?
C57 C56 C60 N4 -0.3(13) . . . . ?
C57 C58 C59 N4 0.1(14) . . . . ?
C57 C51A C46A C45A 175(4) . . . . ?
C57 C51A C46A N47A -5(4) . . . . ?
C57 C51A C50A C49A -175(4) . . . . ?
C57 C51A C50A C55A 5(4) . . . . ?
C58 C57 C51A C46A 125.3(17) . . . . ?
C58 C57 C51A C50A -60(3) . . . . ?
C59 N4 C60 C56 1.8(12) . . . . ?
C60 N4 C59 C58 -1.7(13) . . . . ?
C60 C56 C57 C51 -179.5(9) . . . . ?
C60 C56 C57 C58 -1.3(13) . . . . ?
C60 C56 C57 C51A -177.5(14) . . . . ?
C51A C57 C58 C59 177.5(15) . . . . ?
C51A C46A C45A C48A 0.0 . . . . ?
C51A C46A C45A N44A -180.0(3) . . . . ?
C51A C46A N47A Se2A -179.7(6) . . . . ?
C51A C50A C55A C53A 180.0 . . . . ?
C46A C51A C50A C49A 0.0 . . . . ?
C46A C51A C50A C55A 180.0 . . . . ?
C46A C45A C48A C41 -171(4) . . . . ?
C46A C45A C48A C49A 0.0 . . . . ?
C46A C45A N44A Se2A -0.5(7) . . . . ?
C46A N47A Se2A N44A -0.2(19) . . . . ?
C45A C46A N47A Se2A 0(2) . . . . ?
C45A C48A C49A C50A 0.0 . . . . ?
C45A C48A C49A C52A 180.0 . . . . ?
C48A C41 C42 C43 175.7(18) . . . . ?
C48A C45A N44A Se2A 179.6(6) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C48A C49A C50A C55A 180.0 . . . . ?
C48A C49A C52A C54A 180.0 . . . . ?
C49A C50A C55A C53A 0.0 . . . . ?
C50A C51A C46A C45A 0.0 . . . . ?
C50A C51A C46A N47A 179.6(18) . . . . ?
C50A C49A C52A C54A 0.0 . . . . ?
C50A C55A C53A C54A 0.0 . . . . ?
C55A C53A C54A C52A 0.0 . . . . ?
C53A C54A C52A C49A 0.0 . . . . ?
C52A C49A C50A C51A 180.0 . . . . ?
C52A C49A C50A C55A 0.0 . . . . ?
N47A C46A C45A C48A -179.7(17) . . . . ?
N47A C46A C45A N44A 0.4(18) . . . . ?
N47A Se2A N44A C45A 0.4(13) . . . . ?
N44A C45A C48A C41 9(4) . . . . ?
N44A C45A C48A C49A 180.0(3) . . . . ?

_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_194_wsj_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2129032'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H64 N16 O16 S4 Zn4, O'
_chemical_formula_sum            'C112 H64 N16 O17 S4 Zn4'
_chemical_formula_weight         2295.51
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4363(8)
_cell_length_b                   15.0079(11)
_cell_length_c                   15.7667(10)
_cell_angle_alpha                88.157(3)
_cell_angle_beta                 88.133(3)
_cell_angle_gamma                81.780(3)
_cell_volume                     2441.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5724
_cell_measurement_temperature    298
_cell_measurement_theta_max      66.623
_cell_measurement_theta_min      4.152
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 49028 reflections, Rint = 0.0730
 (35880 with I > 3sig(I), Rint = 0.0704)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8489
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.976
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7788
_reflns_number_total             8489
_reflns_special_details          
;
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.040
_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)+(0.0744P)²+2.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7160(13)
 0.2840(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: O9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
  C55(H55)
;
_atom_sites_solution_hydrogens   geom
_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 0.78356(4) 0.63532(3) -0.12406(2) 0.02253(12) Uani 1 1 d . . . . .
Zn2 Zn -0.26005(4) 0.90615(3) -0.10047(2) 0.02192(12) Uani 1 1 d . . . . .
S1 S -0.46342(12) 0.76111(8) 0.39834(7) 0.0530(3) Uani 1 1 d . . . . .
S2 S 0.98343(13) 0.79853(9) 0.35760(8) 0.0623(3) Uani 1 1 d . . . . .
O1 O -0.0921(2) 0.81984(17) -0.09303(17) 0.0376(6) Uani 1 1 d . . . . .
O2 O -0.0407(2) 0.67416(17) -0.12014(16) 0.0349(5) Uani 1 1 d . . . . .
O3 O 0.5688(2) 0.85449(15) -0.08807(14) 0.0292(5) Uani 1 1 d . . . . .
O4 O 0.6126(2) 0.71226(17) -0.12804(17) 0.0366(6) Uani 1 1 d . . . . .
O5 O 0.8057(3) 0.50332(17) -0.12904(17) 0.0438(6) Uani 1 1 d . . . . .
O6 O 0.6071(4) 0.5085(2) -0.1767(3) 0.0825(13) Uani 1 1 d . . . . .
O7 O 0.8803(3) 0.03130(18) -0.1189(2) 0.0513(7) Uani 1 1 d . . . . .
O8 O 0.6700(2) 0.04013(16) -0.11626(16) 0.0354(5) Uani 1 1 d . . . . .
N1 N -0.2661(2) 0.92128(17) 0.03569(16) 0.0243(5) Uani 1 1 d . . . . .
N2 N -0.2675(3) 0.8987(2) 0.76023(17) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.7806(3) 0.62556(19) 0.01416(17) 0.0318(6) Uani 1 1 d . . . . .
N4 N 0.8025(3) 0.6466(2) 0.73694(18) 0.0353(6) Uani 1 1 d . . . . .
N5 N -0.4111(3) 0.8167(2) 0.3197(2) 0.0436(7) Uani 1 1 d . . . . .
N6 N -0.4176(4) 0.8111(2) 0.4775(2) 0.0476(8) Uani 1 1 d . . . . .
N7 N 0.9312(4) 0.7429(2) 0.2838(2) 0.0476(8) Uani 1 1 d . . . . .
N8 N 0.9419(4) 0.7462(3) 0.4430(2) 0.0520(9) Uani 1 1 d . . . . .
C1 C -0.3805(3) 0.9269(2) 0.0787(2) 0.0259(6) Uani 1 1 d . . . . .
H1 H -0.454762 0.924040 0.048443 0.031 Uiso 1 1 calc R U . . .
C2 C -0.3931(3) 0.9367(2) 0.1654(2) 0.0283(7) Uani 1 1 d . . . . .
H2 H -0.473970 0.938969 0.192543 0.034 Uiso 1 1 calc R U . . .
C3 C -0.2839(3) 0.9431(2) 0.2120(2) 0.0276(6) Uani 1 1 d . . . . .
C4 C -0.1665(3) 0.9404(2) 0.1672(2) 0.0305(7) Uani 1 1 d . . . . .
H4 H -0.091365 0.945807 0.195639 0.037 Uiso 1 1 calc R U . . .
C5 C -0.1616(3) 0.9296(2) 0.0806(2) 0.0282(7) Uani 1 1 d . . . . .
H5 H -0.082035 0.928026 0.051911 0.034 Uiso 1 1 calc R U . . .
C6 C -0.2948(3) 0.9487(2) 0.3057(2) 0.0313(7) Uani 1 1 d . . . . .
C7 C -0.3543(3) 0.8830(3) 0.3530(2) 0.0342(7) Uani 1 1 d . . . . .
C8 C -0.3571(3) 0.8794(3) 0.4441(2) 0.0352(7) Uani 1 1 d . . . . .
C9 C -0.2994(3) 0.9409(3) 0.4906(2) 0.0362(8) Uani 1 1 d . . . . .
C10 C -0.2528(3) 1.0122(3) 0.4450(2) 0.0347(8) Uani 1 1 d . . . . .
C11 C -0.2502(3) 1.0157(2) 0.3523(2) 0.0319(7) Uani 1 1 d . . . . .
C12 C -0.2091(4) 1.0927(3) 0.3099(2) 0.0407(8) Uani 1 1 d . . . . .
H12 H -0.206209 1.095891 0.250891 0.049 Uiso 1 1 calc R U . . .
C13 C -0.1742(4) 1.1613(3) 0.3536(3) 0.0501(10) Uani 1 1 d . . . . .
H13 H -0.148908 1.211018 0.324367 0.060 Uiso 1 1 calc R U . . .
C14 C -0.1758(5) 1.1578(3) 0.4433(3) 0.0554(11) Uani 1 1 d . . . . .
H14 H -0.151391 1.205143 0.472672 0.066 Uiso 1 1 calc R U . . .
C15 C -0.2126(4) 1.0864(3) 0.4864(3) 0.0477(10) Uani 1 1 d . . . . .
H15 H -0.211878 1.085351 0.545432 0.057 Uiso 1 1 calc R U . . .
C16 C -0.3809(3) 0.9031(3) 0.7220(2) 0.0357(8) Uani 1 1 d . . . . .
H16 H -0.454038 0.896733 0.755588 0.043 Uiso 1 1 calc R U . . .
C17 C -0.3959(4) 0.9166(3) 0.6359(2) 0.0381(8) Uani 1 1 d . . . . .
H17 H -0.476955 0.918215 0.612570 0.046 Uiso 1 1 calc R U . . .
C18 C -0.2891(4) 0.9276(3) 0.5845(2) 0.0373(8) Uani 1 1 d . . . . .
C19 C -0.1704(4) 0.9224(3) 0.6236(2) 0.0509(11) Uani 1 1 d . . . . .
H19 H -0.095646 0.928364 0.591445 0.061 Uiso 1 1 calc R U . . .
C20 C -0.1647(4) 0.9083(3) 0.7105(2) 0.0445(9) Uani 1 1 d . . . . .
H20 H -0.084673 0.905279 0.735608 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7280(4) 0.6925(3) 0.0627(2) 0.0433(9) Uani 1 1 d . . . . .
H21 H 0.682911 0.743352 0.036432 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7364(4) 0.6910(3) 0.1501(2) 0.0447(9) Uani 1 1 d . . . . .
H22 H 0.696790 0.739324 0.181356 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8049(3) 0.6162(2) 0.1905(2) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.8626(4) 0.5476(2) 0.1403(2) 0.0365(8) Uani 1 1 d . . . . .
H24 H 0.910998 0.496951 0.164692 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8479(4) 0.5545(2) 0.0530(2) 0.0370(8) Uani 1 1 d . . . . .
H25 H 0.886878 0.507269 0.020022 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8755(4) 0.6764(3) 0.3248(2) 0.0372(8) Uani 1 1 d . . . . .
C27 C 0.8151(4) 0.6120(2) 0.2842(2) 0.0350(8) Uani 1 1 d . . . . .
C28 C 0.7640(4) 0.5470(3) 0.3362(2) 0.0390(8) Uani 1 1 d . . . . .
C29 C 0.7718(4) 0.5476(3) 0.4282(2) 0.0420(9) Uani 1 1 d . . . . .
C30 C 0.8271(4) 0.6148(3) 0.4681(2) 0.0395(8) Uani 1 1 d . . . . .
C31 C 0.8819(4) 0.6780(3) 0.4156(2) 0.0399(8) Uani 1 1 d . . . . .
C32 C 0.7004(5) 0.4793(3) 0.3016(3) 0.0573(12) Uani 1 1 d . . . . .
H32 H 0.688275 0.478951 0.243461 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6570(6) 0.4150(4) 0.3537(4) 0.0785(17) Uani 1 1 d . . . . .
H33 H 0.616905 0.370814 0.329530 0.094 Uiso 1 1 calc R U . . .
C34 C 0.6695(6) 0.4127(4) 0.4373(4) 0.0768(16) Uani 1 1 d . . . . .
H34 H 0.640129 0.366628 0.469957 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7243(5) 0.4765(3) 0.4752(3) 0.0560(11) Uani 1 1 d . . . . .
H35 H 0.731131 0.473776 0.533966 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6978(4) 0.6479(3) 0.6914(2) 0.0435(9) Uani 1 1 d . . . . .
H36 H 0.617252 0.656547 0.719304 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7020(4) 0.6369(3) 0.6050(2) 0.0481(10) Uani 1 1 d . . . . .
H37 H 0.625666 0.637816 0.575937 0.058 Uiso 1 1 calc R U . . .
C38 C 0.8206(4) 0.6246(3) 0.5615(2) 0.0391(8) Uani 1 1 d . . . . .
C39 C 0.9305(4) 0.6259(3) 0.6084(2) 0.0462(10) Uani 1 1 d . . . . .
H39 H 1.012040 0.620215 0.581934 0.055 Uiso 1 1 calc R U . . .
C40 C 0.9167(4) 0.6359(3) 0.6950(2) 0.0454(9) Uani 1 1 d . . . . .
H40 H 0.991153 0.635166 0.726039 0.054 Uiso 1 1 calc R U . . .
C41 C -0.0127(3) 0.7512(2) -0.10651(18) 0.0247(6) Uani 1 1 d . . . . .
C42 C 0.1293(3) 0.7596(2) -0.10674(19) 0.0247(6) Uani 1 1 d . . . . .
C43 C 0.2219(3) 0.6864(2) -0.1273(3) 0.0422(9) Uani 1 1 d . . . . .
H43 H 0.195086 0.632282 -0.141000 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3530(3) 0.6928(2) -0.1278(3) 0.0397(9) Uani 1 1 d . . . . .
H44 H 0.413389 0.643593 -0.142541 0.048 Uiso 1 1 calc R U . . .
C45 C 0.3941(3) 0.7730(2) -0.10620(19) 0.0240(6) Uani 1 1 d . . . . .
C46 C 0.3025(3) 0.8456(2) -0.0845(2) 0.0289(7) Uani 1 1 d . . . . .
H46 H 0.329508 0.899197 -0.069338 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1707(3) 0.8394(2) -0.0852(2) 0.0282(7) Uani 1 1 d . . . . .
H47 H 0.110345 0.888859 -0.071124 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5363(3) 0.7803(2) -0.10707(17) 0.0229(6) Uani 1 1 d . . . . .
C49 C 0.7093(4) 0.4673(3) -0.1502(3) 0.0457(9) Uani 1 1 d . . . . .
C50 C 0.7275(4) 0.3656(2) -0.1438(2) 0.0380(8) Uani 1 1 d . . . . .
C51 C 0.6211(4) 0.3206(3) -0.1518(4) 0.0621(14) Uani 1 1 d . . . . .
H51 H 0.539811 0.353267 -0.160947 0.074 Uiso 1 1 calc R U . . .
C52 C 0.6357(4) 0.2274(3) -0.1462(4) 0.0570(12) Uani 1 1 d . . . . .
H52 H 0.563845 0.197986 -0.151462 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7558(3) 0.1776(2) -0.1330(2) 0.0314(7) Uani 1 1 d . . . . .
C54 C 0.8605(4) 0.2226(3) -0.1248(3) 0.0462(10) Uani 1 1 d . . . . .
H54 H 0.942040 0.190223 -0.116009 0.055 Uiso 1 1 calc R U . . .
C55 C 0.8453(4) 0.3163(3) -0.1295(3) 0.0461(9) Uani 1 1 d . . . . .
H55 H 0.916762 0.345781 -0.122782 0.055 Uiso 1 1 calc R U . . .
C56 C 0.7720(3) 0.0763(2) -0.1226(2) 0.0309(7) Uani 1 1 d . . . . .
O9 O 0.604(2) 0.4134(12) 0.6590(9) 0.204(9) Uani 0.5 1 d . . P . .


_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 2.006(2) 1_655 ?
Zn1 O4 1.984(2) . ?
Zn1 O5 1.965(2) . ?
Zn1 N3 2.179(3) . ?
Zn1 N4 2.197(3) 1_554 ?
Zn2 O1 2.030(2) . ?
Zn2 O3 2.048(2) 1_455 ?
Zn2 O8 2.049(2) 1_465 ?
Zn2 N1 2.164(2) . ?
Zn2 N2 2.207(3) 1_554 ?
S1 N5 1.597(3) . ?
S1 N6 1.597(4) . ?
S2 N7 1.607(3) . ?
S2 N8 1.616(4) . ?
O1 C41 1.245(4) . ?
O2 C41 1.259(4) . ?
O3 C48 1.256(4) . ?
O4 C48 1.249(4) . ?
O5 C49 1.267(5) . ?
O6 C49 1.232(6) . ?
O7 C56 1.234(4) . ?
O8 C56 1.262(4) . ?
N1 C1 1.347(4) . ?
N1 C5 1.342(4) . ?
N2 C16 1.338(5) . ?
N2 C20 1.330(5) . ?
N3 C21 1.327(5) . ?
N3 C25 1.333(5) . ?
N4 C36 1.324(5) . ?
N4 C40 1.335(5) . ?
N5 C7 1.356(5) . ?
N6 C8 1.362(5) . ?
N7 C26 1.361(5) . ?
N8 C31 1.361(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(5) . ?
C3 C4 1.390(5) . ?
C3 C6 1.482(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(5) . ?
C6 C11 1.404(5) . ?
C7 C8 1.435(5) . ?
C8 C9 1.409(5) . ?
C9 C10 1.405(5) . ?
C9 C18 1.492(5) . ?
C10 C11 1.460(5) . ?
C10 C15 1.429(5) . ?
C11 C12 1.429(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.347(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 C19 1.392(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(5) . ?
C23 C24 1.376(5) . ?
C23 C27 1.483(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.408(5) . ?
C26 C31 1.437(5) . ?
C27 C28 1.407(5) . ?
C28 C29 1.456(5) . ?
C28 C32 1.421(6) . ?
C29 C30 1.407(6) . ?
C29 C35 1.418(6) . ?
C30 C31 1.409(5) . ?
C30 C38 1.483(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.328(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.348(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.376(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(6) . ?
C38 C39 1.388(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.505(4) . ?
C42 C43 1.395(5) . ?
C42 C47 1.385(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(5) . ?
C45 C46 1.386(5) . ?
C45 C48 1.504(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(5) . ?
C47 H47 0.9300 . ?
C49 C50 1.512(5) . ?
C50 C51 1.390(6) . ?
C50 C55 1.363(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(5) . ?
C53 C54 1.376(5) . ?
C53 C56 1.509(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.392(5) . ?
C55 H55 0.9300 . ?

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 N3 88.40(11) 1_655 . ?
O2 Zn1 N4 87.20(11) 1_655 1_554 ?
O4 Zn1 O2 128.11(10) . 1_655 ?
O4 Zn1 N3 93.50(11) . . ?
O4 Zn1 N4 89.79(11) . 1_554 ?
O5 Zn1 O2 108.41(11) . 1_655 ?
O5 Zn1 O4 123.42(12) . . ?
O5 Zn1 N3 90.08(11) . . ?
O5 Zn1 N4 90.62(11) . 1_554 ?
N3 Zn1 N4 175.53(11) . 1_554 ?
O1 Zn2 O3 118.36(10) . 1_455 ?
O1 Zn2 O8 141.94(10) . 1_465 ?
O1 Zn2 N1 90.66(10) . . ?
O1 Zn2 N2 93.82(11) . 1_554 ?
O3 Zn2 O8 99.70(10) 1_455 1_465 ?
O3 Zn2 N1 88.34(9) 1_455 . ?
O3 Zn2 N2 89.81(10) 1_455 1_554 ?
O8 Zn2 N1 89.83(10) 1_465 . ?
O8 Zn2 N2 86.44(11) 1_465 1_554 ?
N1 Zn2 N2 175.51(10) . 1_554 ?
N6 S1 N5 102.16(18) . . ?
N7 S2 N8 102.83(18) . . ?
C41 O1 Zn2 158.1(2) . . ?
C41 O2 Zn1 128.4(2) . 1_455 ?
C48 O3 Zn2 132.8(2) . 1_655 ?
C48 O4 Zn1 151.7(2) . . ?
C49 O5 Zn1 117.6(3) . . ?
C56 O8 Zn2 102.8(2) . 1_645 ?
C1 N1 Zn2 119.5(2) . . ?
C5 N1 Zn2 123.5(2) . . ?
C5 N1 C1 116.9(3) . . ?
C16 N2 Zn2 120.8(2) . 1_556 ?
C20 N2 Zn2 121.2(2) . 1_556 ?
C20 N2 C16 116.6(3) . . ?
C21 N3 Zn1 122.9(2) . . ?
C21 N3 C25 117.0(3) . . ?
C25 N3 Zn1 119.5(2) . . ?
C36 N4 Zn1 118.8(2) . 1_556 ?
C36 N4 C40 117.0(3) . . ?
C40 N4 Zn1 123.0(2) . 1_556 ?
C7 N5 S1 106.4(3) . . ?
C8 N6 S1 106.0(3) . . ?
C26 N7 S2 105.2(3) . . ?
C31 N8 S2 105.1(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C6 120.0(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C6 122.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 119.1(3) . . ?
C11 C6 C3 124.4(3) . . ?
C11 C6 C7 116.6(3) . . ?
N5 C7 C6 125.5(3) . . ?
N5 C7 C8 112.6(3) . . ?
C6 C7 C8 121.9(3) . . ?
N6 C8 C7 112.9(3) . . ?
N6 C8 C9 125.9(3) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C18 119.4(3) . . ?
C10 C9 C8 117.4(3) . . ?
C10 C9 C18 123.2(3) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 C15 122.0(3) . . ?
C15 C10 C11 117.0(3) . . ?
C6 C11 C10 121.4(3) . . ?
C6 C11 C12 120.4(3) . . ?
C12 C11 C10 118.1(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 118.8 . . ?
C14 C15 C10 122.5(4) . . ?
C14 C15 H15 118.8 . . ?
N2 C16 H16 118.0 . . ?
N2 C16 C17 124.1(3) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C9 121.5(3) . . ?
C17 C18 C19 117.2(3) . . ?
C19 C18 C9 121.3(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
N2 C20 C19 123.4(4) . . ?
N2 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N3 C21 H21 118.1 . . ?
N3 C21 C22 123.7(3) . . ?
C22 C21 H21 118.1 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C27 120.6(3) . . ?
C24 C23 C22 117.4(3) . . ?
C24 C23 C27 122.0(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
N3 C25 C24 123.1(3) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N7 C26 C27 124.5(3) . . ?
N7 C26 C31 113.5(3) . . ?
C27 C26 C31 121.9(3) . . ?
C26 C27 C23 119.8(3) . . ?
C28 C27 C23 123.0(3) . . ?
C28 C27 C26 117.2(3) . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 C32 121.7(3) . . ?
C32 C28 C29 117.2(4) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 C35 121.8(4) . . ?
C35 C29 C28 117.1(4) . . ?
C29 C30 C31 117.5(3) . . ?
C29 C30 C38 122.3(3) . . ?
C31 C30 C38 120.0(3) . . ?
N8 C31 C26 113.3(3) . . ?
N8 C31 C30 125.6(3) . . ?
C30 C31 C26 121.1(3) . . ?
C28 C32 H32 120.0 . . ?
C33 C32 C28 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.8(5) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(5) . . ?
C35 C34 H34 119.7 . . ?
C29 C35 H35 119.1 . . ?
C34 C35 C29 121.9(4) . . ?
C34 C35 H35 119.1 . . ?
N4 C36 H36 118.3 . . ?
N4 C36 C37 123.4(4) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(4) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C30 120.5(3) . . ?
C39 C38 C30 122.2(3) . . ?
C39 C38 C37 117.2(3) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 120.5 . . ?
N4 C40 C39 123.7(4) . . ?
N4 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
O1 C41 O2 125.6(3) . . ?
O1 C41 C42 118.1(3) . . ?
O2 C41 C42 116.3(3) . . ?
C43 C42 C41 120.4(3) . . ?
C47 C42 C41 120.9(3) . . ?
C47 C42 C43 118.7(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C48 119.9(3) . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 C48 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 C46 120.1(3) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
O3 C48 C45 117.7(3) . . ?
O4 C48 O3 125.3(3) . . ?
O4 C48 C45 117.0(3) . . ?
O5 C49 C50 115.2(4) . . ?
O6 C49 O5 125.1(4) . . ?
O6 C49 C50 119.6(4) . . ?
C51 C50 C49 119.4(4) . . ?
C55 C50 C49 121.9(3) . . ?
C55 C50 C51 118.8(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C56 121.3(3) . . ?
C54 C53 C52 118.6(3) . . ?
C54 C53 C56 120.0(3) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(4) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 121.1(3) . . ?
C50 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
O7 C56 O8 121.6(3) . . ?
O7 C56 C53 121.2(3) . . ?
O8 C56 C53 117.1(3) . . ?

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 C41 O1 -0.5(5) 1_455 . . . ?
Zn1 O2 C41 C42 179.5(2) 1_455 . . . ?
Zn1 O4 C48 O3 29.1(7) . . . . ?
Zn1 O4 C48 C45 -152.1(4) . . . . ?
Zn1 O5 C49 O6 8.2(6) . . . . ?
Zn1 O5 C49 C50 -173.7(3) . . . . ?
Zn1 N3 C21 C22 -173.3(3) . . . . ?
Zn1 N3 C25 C24 172.9(3) . . . . ?
Zn1 N4 C36 C37 -166.8(4) 1_556 . . . ?
Zn1 N4 C40 C39 167.4(3) 1_556 . . . ?
Zn2 O1 C41 O2 -31.0(9) . . . . ?
Zn2 O1 C41 C42 149.1(5) . . . . ?
Zn2 O3 C48 O4 11.9(5) 1_655 . . . ?
Zn2 O3 C48 C45 -166.9(2) 1_655 . . . ?
Zn2 O8 C56 O7 0.1(4) 1_645 . . . ?
Zn2 O8 C56 C53 -178.5(2) 1_645 . . . ?
Zn2 N1 C1 C2 -179.9(2) . . . . ?
Zn2 N1 C5 C4 179.1(3) . . . . ?
Zn2 N2 C16 C17 166.8(3) 1_556 . . . ?
Zn2 N2 C20 C19 -166.5(4) 1_556 . . . ?
S1 N5 C7 C6 -179.8(3) . . . . ?
S1 N5 C7 C8 1.5(4) . . . . ?
S1 N6 C8 C7 -0.3(4) . . . . ?
S1 N6 C8 C9 -179.2(3) . . . . ?
S2 N7 C26 C27 179.1(3) . . . . ?
S2 N7 C26 C31 -0.1(4) . . . . ?
S2 N8 C31 C26 -0.4(4) . . . . ?
S2 N8 C31 C30 -179.0(4) . . . . ?
O1 C41 C42 C43 -175.5(3) . . . . ?
O1 C41 C42 C47 5.6(5) . . . . ?
O2 C41 C42 C43 4.5(5) . . . . ?
O2 C41 C42 C47 -174.3(3) . . . . ?
O5 C49 C50 C51 169.3(4) . . . . ?
O5 C49 C50 C55 -10.0(6) . . . . ?
O6 C49 C50 C51 -12.6(7) . . . . ?
O6 C49 C50 C55 168.2(5) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
N2 C16 C17 C18 -0.9(6) . . . . ?
N3 C21 C22 C23 0.9(7) . . . . ?
N4 C36 C37 C38 -0.5(7) . . . . ?
N5 S1 N6 C8 1.1(3) . . . . ?
N5 C7 C8 N6 -0.8(5) . . . . ?
N5 C7 C8 C9 178.1(3) . . . . ?
N6 S1 N5 C7 -1.6(3) . . . . ?
N6 C8 C9 C10 -173.9(4) . . . . ?
N6 C8 C9 C18 6.8(6) . . . . ?
N7 S2 N8 C31 0.3(4) . . . . ?
N7 C26 C27 C23 -2.4(6) . . . . ?
N7 C26 C27 C28 179.0(4) . . . . ?
N7 C26 C31 N8 0.4(5) . . . . ?
N7 C26 C31 C30 179.0(4) . . . . ?
N8 S2 N7 C26 -0.1(3) . . . . ?
C1 N1 C5 C4 2.2(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C6 -176.7(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C6 C7 52.4(5) . . . . ?
C2 C3 C6 C11 -127.5(4) . . . . ?
C3 C4 C5 N1 -0.1(5) . . . . ?
C3 C6 C7 N5 -4.6(6) . . . . ?
C3 C6 C7 C8 174.0(3) . . . . ?
C3 C6 C11 C10 -173.9(3) . . . . ?
C3 C6 C11 C12 10.4(5) . . . . ?
C4 C3 C6 C7 -125.0(4) . . . . ?
C4 C3 C6 C11 55.1(5) . . . . ?
C5 N1 C1 C2 -2.9(5) . . . . ?
C6 C3 C4 C5 176.0(3) . . . . ?
C6 C7 C8 N6 -179.6(3) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C6 C11 C12 C13 175.3(4) . . . . ?
C7 C6 C11 C10 6.2(5) . . . . ?
C7 C6 C11 C12 -169.5(3) . . . . ?
C7 C8 C9 C10 7.3(5) . . . . ?
C7 C8 C9 C18 -172.0(3) . . . . ?
C8 C9 C10 C11 -7.2(5) . . . . ?
C8 C9 C10 C15 169.3(4) . . . . ?
C8 C9 C18 C17 -52.5(5) . . . . ?
C8 C9 C18 C19 125.1(4) . . . . ?
C9 C10 C11 C6 0.4(5) . . . . ?
C9 C10 C11 C12 176.2(3) . . . . ?
C9 C10 C15 C14 -175.5(4) . . . . ?
C9 C18 C19 C20 -178.8(4) . . . . ?
C10 C9 C18 C17 128.2(4) . . . . ?
C10 C9 C18 C19 -54.1(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C6 C7 N5 175.3(4) . . . . ?
C11 C6 C7 C8 -6.1(5) . . . . ?
C11 C10 C15 C14 1.1(6) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C14 C15 C10 -0.8(7) . . . . ?
C15 C10 C11 C6 -176.3(3) . . . . ?
C15 C10 C11 C12 -0.5(5) . . . . ?
C16 N2 C20 C19 0.2(6) . . . . ?
C16 C17 C18 C9 179.1(4) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C9 C10 C11 172.1(3) . . . . ?
C18 C9 C10 C15 -11.4(6) . . . . ?
C18 C19 C20 N2 0.3(7) . . . . ?
C20 N2 C16 C17 0.1(6) . . . . ?
C21 N3 C25 C24 1.1(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C21 C22 C23 C27 -179.5(4) . . . . ?
C22 C23 C24 C25 -1.5(6) . . . . ?
C22 C23 C27 C26 -61.5(5) . . . . ?
C22 C23 C27 C28 117.0(4) . . . . ?
C23 C24 C25 N3 0.5(6) . . . . ?
C23 C27 C28 C29 -177.5(3) . . . . ?
C23 C27 C28 C32 1.1(6) . . . . ?
C24 C23 C27 C26 118.2(4) . . . . ?
C24 C23 C27 C28 -63.4(5) . . . . ?
C25 N3 C21 C22 -1.9(6) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C26 C27 C28 C32 179.6(4) . . . . ?
C27 C23 C24 C25 178.9(3) . . . . ?
C27 C26 C31 N8 -178.9(4) . . . . ?
C27 C26 C31 C30 -0.3(6) . . . . ?
C27 C28 C29 C30 1.9(6) . . . . ?
C27 C28 C29 C35 -176.5(4) . . . . ?
C27 C28 C32 C33 177.2(5) . . . . ?
C28 C29 C30 C31 -3.9(6) . . . . ?
C28 C29 C30 C38 171.6(4) . . . . ?
C28 C29 C35 C34 -2.6(7) . . . . ?
C28 C32 C33 C34 1.1(10) . . . . ?
C29 C28 C32 C33 -4.2(7) . . . . ?
C29 C30 C31 N8 -178.5(4) . . . . ?
C29 C30 C31 C26 3.1(6) . . . . ?
C29 C30 C38 C37 -56.9(6) . . . . ?
C29 C30 C38 C39 126.0(5) . . . . ?
C30 C29 C35 C34 179.0(5) . . . . ?
C30 C38 C39 C40 179.5(4) . . . . ?
C31 C26 C27 C23 176.8(3) . . . . ?
C31 C26 C27 C28 -1.8(6) . . . . ?
C31 C30 C38 C37 118.4(5) . . . . ?
C31 C30 C38 C39 -58.6(6) . . . . ?
C32 C28 C29 C30 -176.7(4) . . . . ?
C32 C28 C29 C35 4.8(6) . . . . ?
C32 C33 C34 C35 1.5(11) . . . . ?
C33 C34 C35 C29 -0.7(10) . . . . ?
C35 C29 C30 C31 174.5(4) . . . . ?
C35 C29 C30 C38 -10.0(7) . . . . ?
C36 N4 C40 C39 -0.3(6) . . . . ?
C36 C37 C38 C30 -178.5(4) . . . . ?
C36 C37 C38 C39 -1.4(7) . . . . ?
C37 C38 C39 C40 2.4(6) . . . . ?
C38 C30 C31 N8 6.0(6) . . . . ?
C38 C30 C31 C26 -172.5(4) . . . . ?
C38 C39 C40 N4 -1.7(7) . . . . ?
C40 N4 C36 C37 1.4(6) . . . . ?
C41 C42 C43 C44 -179.9(4) . . . . ?
C41 C42 C47 C46 179.1(3) . . . . ?
C42 C43 C44 C45 1.0(7) . . . . ?
C43 C42 C47 C46 0.2(5) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C43 C44 C45 C48 -179.7(4) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C44 C45 C48 O3 179.2(3) . . . . ?
C44 C45 C48 O4 0.3(5) . . . . ?
C45 C46 C47 C42 0.7(5) . . . . ?
C46 C45 C48 O3 -0.5(4) . . . . ?
C46 C45 C48 O4 -179.4(3) . . . . ?
C47 C42 C43 C44 -1.0(6) . . . . ?
C48 C45 C46 C47 178.8(3) . . . . ?
C49 C50 C51 C52 180.0(5) . . . . ?
C49 C50 C55 C54 -179.3(4) . . . . ?
C50 C51 C52 C53 -0.2(9) . . . . ?
C51 C50 C55 C54 1.5(7) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C51 C52 C53 C56 177.1(5) . . . . ?
C52 C53 C54 C55 0.2(7) . . . . ?
C52 C53 C56 O7 173.1(4) . . . . ?
C52 C53 C56 O8 -8.4(5) . . . . ?
C53 C54 C55 C50 -1.2(7) . . . . ?
C54 C53 C56 O7 -10.4(6) . . . . ?
C54 C53 C56 O8 168.2(4) . . . . ?
C55 C50 C51 C52 -0.8(8) . . . . ?
C56 C53 C54 C55 -176.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7160(13)
2 0.2840(13)

