# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2356039'
loop_
_audit_author_name
_audit_author_address
Sunita
;Indian Institute of Technology Jodhpur
India
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-10-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C54 H34 Cl2 N10 O2 S2 Zn'
_chemical_formula_sum            'C54 H34 Cl2 N10 O2 S2 Zn'
_chemical_formula_weight         1055.30
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.2270(4)
_cell_length_b                   31.2653(9)
_cell_length_c                   14.0665(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.5770(10)
_cell_angle_gamma                90
_cell_volume                     4591.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                9839
_reflns_number_total             11378
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+4.7932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C43(H43), C16(H16), C32(H32), C10(H10), C2(H2), C37(H37), C14(H14),
 C38(H38), C44(H44), C31(H31), C19(H19), C30(H30), C46(H46), C29(H29), C50(H50),
  C52(H52), C54(H54), C41(H41), C40(H40), C23(H23), C5(H5), C11(H11), C51(H51),
 C27(H27), C39(H39), C3(H3), C53(H53), C13(H13), C24(H24), C4(H4), C12(H12),
 C26(H26), C25(H25)
;
_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 0.34437(2) 0.61507(2) 0.38065(2) 0.01523(6) Uani 1 1 d . . . . .
S2 S 0.27958(5) 0.50183(2) 0.55281(4) 0.01851(10) Uani 1 1 d . . . . .
Cl1 Cl -0.19581(5) 0.48389(2) 0.00217(4) 0.02918(12) Uani 1 1 d . . . . .
S1 S 0.56894(5) 0.71037(2) 0.61722(4) 0.02434(11) Uani 1 1 d . . . . .
Cl2 Cl 0.51770(6) 0.77495(2) 0.05464(5) 0.03399(13) Uani 1 1 d . . . . .
O2 O 0.62287(14) 0.59955(5) 0.08927(11) 0.0228(3) Uani 1 1 d . . . . .
N8 N 0.39302(14) 0.55311(5) 0.35263(11) 0.0149(3) Uani 1 1 d . . . . .
O1 O -0.16181(14) 0.66182(5) 0.04727(12) 0.0282(3) Uani 1 1 d . . . . .
N10 N 0.41898(15) 0.61912(5) 0.25358(12) 0.0157(3) Uani 1 1 d . . . . .
N9 N 0.45514(14) 0.58359(5) 0.22846(12) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.27115(14) 0.67604(5) 0.38818(12) 0.0159(3) Uani 1 1 d . . . . .
N6 N 0.30340(15) 0.57808(5) 0.48938(12) 0.0164(3) Uani 1 1 d . . . . .
N7 N 0.36770(15) 0.52090(5) 0.40535(12) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.49865(15) 0.64618(5) 0.49217(12) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.34655(15) 0.70330(5) 0.45829(12) 0.0180(3) Uani 1 1 d . . . . .
N4 N 0.08425(15) 0.65402(5) 0.25924(12) 0.0166(3) Uani 1 1 d . . . . .
N5 N 0.13833(15) 0.61766(5) 0.26538(12) 0.0166(3) Uani 1 1 d . . . . .
C35 C 0.43212(17) 0.54670(6) 0.27609(13) 0.0151(3) Uani 1 1 d . . . . .
C34 C 0.32299(17) 0.53729(6) 0.47585(14) 0.0157(3) Uani 1 1 d . . . . .
C15 C 0.06046(17) 0.58711(6) 0.19497(14) 0.0163(3) Uani 1 1 d . . . . .
C48 C 0.63096(18) 0.61832(6) 0.16669(14) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.00697(19) 0.51230(6) 0.16262(16) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.023720 0.483707 0.180858 0.026 Uiso 1 1 calc R U . . .
C49 C 0.73408(18) 0.60921(6) 0.26762(15) 0.0188(4) Uani 1 1 d . . . . .
C9 C 0.08214(18) 0.72615(6) 0.32200(14) 0.0181(4) Uani 1 1 d . . . . .
C43 C 0.37862(19) 0.69247(6) 0.20303(15) 0.0211(4) Uani 1 1 d . . . . .
H43 H 0.316935 0.692409 0.232621 0.025 Uiso 1 1 calc R U . . .
C42 C 0.44929(18) 0.65546(6) 0.20605(14) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.15329(17) 0.68588(6) 0.32796(14) 0.0164(3) Uani 1 1 d . . . . .
C28 C 0.25763(17) 0.58359(6) 0.56780(14) 0.0167(3) Uani 1 1 d . . . . .
C7 C 0.46145(18) 0.68413(6) 0.51065(14) 0.0170(3) Uani 1 1 d . . . . .
C16 C 0.08405(18) 0.54423(6) 0.22235(15) 0.0203(4) Uani 1 1 d . . . . .
H16 H 0.152506 0.536957 0.281534 0.024 Uiso 1 1 calc R U . . .
C33 C 0.23825(18) 0.54527(6) 0.61232(14) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.61620(18) 0.63492(6) 0.56603(14) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.67029(18) 0.66650(6) 0.64106(15) 0.0209(4) Uani 1 1 d . . . . .
C36 C 0.45408(17) 0.50595(6) 0.23197(14) 0.0168(3) Uani 1 1 d . . . . .
C32 C 0.19296(19) 0.54541(6) 0.69227(15) 0.0215(4) Uani 1 1 d . . . . .
H32 H 0.181060 0.519950 0.721818 0.026 Uiso 1 1 calc R U . . .
C10 C 0.14175(19) 0.76390(6) 0.37047(15) 0.0209(4) Uani 1 1 d . . . . .
H10 H 0.229177 0.763948 0.408789 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6794(2) 0.59630(7) 0.57222(16) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.644266 0.575054 0.523682 0.029 Uiso 1 1 calc R U . . .
C22 C 0.03180(19) 0.65912(6) 0.01539(15) 0.0222(4) Uani 1 1 d . . . . .
C37 C 0.4177(2) 0.46650(6) 0.25989(16) 0.0232(4) Uani 1 1 d . . . . .
H37 H 0.381231 0.465466 0.309434 0.028 Uiso 1 1 calc R U . . .
C20 C -0.04050(17) 0.59811(6) 0.10302(14) 0.0181(4) Uani 1 1 d . . . . .
C14 C -0.05096(19) 0.72683(7) 0.26542(16) 0.0237(4) Uani 1 1 d . . . . .
H14 H -0.092483 0.702076 0.233393 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4358(2) 0.42871(6) 0.21415(16) 0.0247(4) Uani 1 1 d . . . . .
H38 H 0.410791 0.402743 0.233220 0.030 Uiso 1 1 calc R U . . .
C47 C 0.54364(18) 0.65561(6) 0.16218(14) 0.0167(3) Uani 1 1 d . . . . .
C44 C 0.3991(2) 0.72940(6) 0.15641(16) 0.0242(4) Uani 1 1 d . . . . .
H44 H 0.351734 0.754000 0.154424 0.029 Uiso 1 1 calc R U . . .
C31 C 0.16623(19) 0.58431(7) 0.72644(15) 0.0225(4) Uani 1 1 d . . . . .
H31 H 0.136052 0.585059 0.779762 0.027 Uiso 1 1 calc R U . . .
C19 C -0.11842(18) 0.56585(6) 0.04418(15) 0.0203(4) Uani 1 1 d . . . . .
H19 H -0.185896 0.572661 -0.016052 0.024 Uiso 1 1 calc R U . . .
C18 C -0.09561(18) 0.52362(6) 0.07518(15) 0.0203(4) Uani 1 1 d . . . . .
C30 C 0.18395(19) 0.62263(6) 0.68192(15) 0.0227(4) Uani 1 1 d . . . . .
H30 H 0.164232 0.648453 0.705501 0.027 Uiso 1 1 calc R U . . .
C46 C 0.56381(19) 0.69260(6) 0.11530(15) 0.0202(4) Uani 1 1 d . . . . .
H46 H 0.625440 0.693024 0.085662 0.024 Uiso 1 1 calc R U . . .
C29 C 0.23046(19) 0.62271(6) 0.60317(15) 0.0207(4) Uani 1 1 d . . . . .
H29 H 0.243261 0.648287 0.574556 0.025 Uiso 1 1 calc R U . . .
C50 C 0.75764(19) 0.63645(6) 0.35119(16) 0.0233(4) Uani 1 1 d . . . . .
H50 H 0.708363 0.660964 0.344846 0.028 Uiso 1 1 calc R U . . .
C52 C 0.9275(2) 0.59054(7) 0.45333(17) 0.0277(4) Uani 1 1 d . . . . .
H52 H 0.991184 0.583889 0.515825 0.033 Uiso 1 1 calc R U . . .
C21 C -0.06366(19) 0.64254(6) 0.05828(15) 0.0213(4) Uani 1 1 d . . . . .
C54 C 0.81015(19) 0.57303(7) 0.27767(16) 0.0229(4) Uani 1 1 d . . . . .
H54 H 0.796330 0.554996 0.222046 0.028 Uiso 1 1 calc R U . . .
C41 C 0.51035(18) 0.50645(6) 0.15782(14) 0.0180(4) Uani 1 1 d . . . . .
H41 H 0.536143 0.532230 0.138520 0.022 Uiso 1 1 calc R U . . .
C40 C 0.52756(19) 0.46832(6) 0.11314(15) 0.0222(4) Uani 1 1 d . . . . .
H40 H 0.564638 0.468908 0.063924 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1322(2) 0.63398(7) 0.00950(16) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.144934 0.606553 0.037000 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4916(2) 0.72891(6) 0.11294(15) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.7868(2) 0.65991(7) 0.72127(16) 0.0270(4) Uani 1 1 d . . . . .
H5 H 0.821746 0.680974 0.770334 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0713(2) 0.80117(7) 0.36168(16) 0.0249(4) Uani 1 1 d . . . . .
H11 H 0.111882 0.826030 0.393846 0.030 Uiso 1 1 calc R U . . .
C51 C 0.8550(2) 0.62692(7) 0.44409(17) 0.0281(4) Uani 1 1 d . . . . .
H51 H 0.870903 0.645087 0.499766 0.034 Uiso 1 1 calc R U . . .
C27 C 0.0141(2) 0.70027(7) -0.02635(17) 0.0288(5) Uani 1 1 d . . . . .
H27 H -0.051986 0.717340 -0.022806 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4902(2) 0.42953(6) 0.14103(15) 0.0233(4) Uani 1 1 d . . . . .
H39 H 0.501819 0.404279 0.110587 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7957(2) 0.58980(7) 0.65179(17) 0.0279(4) Uani 1 1 d . . . . .
H3 H 0.838957 0.564090 0.655856 0.034 Uiso 1 1 calc R U . . .
C53 C 0.9065(2) 0.56392(7) 0.37071(17) 0.0274(4) Uani 1 1 d . . . . .
H53 H 0.957156 0.539739 0.377360 0.033 Uiso 1 1 calc R U . . .
C13 C -0.1201(2) 0.76438(7) 0.25747(18) 0.0292(5) Uani 1 1 d . . . . .
H13 H -0.207689 0.764658 0.219884 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2120(2) 0.64958(8) -0.03662(17) 0.0327(5) Uani 1 1 d . . . . .
H24 H 0.278324 0.632670 -0.040336 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8493(2) 0.62142(7) 0.72636(17) 0.0292(5) Uani 1 1 d . . . . .
H4 H 0.927127 0.616407 0.779361 0.035 Uiso 1 1 calc R U . . .
C12 C -0.0590(2) 0.80160(7) 0.30538(18) 0.0299(5) Uani 1 1 d . . . . .
H12 H -0.105722 0.826680 0.299562 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0951(2) 0.71574(8) -0.07321(19) 0.0370(5) Uani 1 1 d . . . . .
H26 H 0.082822 0.743037 -0.101471 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1938(3) 0.69052(8) -0.07766(19) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.248447 0.701011 -0.108340 0.045 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 N8 2.0891(15) . ?
Zn1 N10 2.2392(15) . ?
Zn1 N3 2.0939(15) . ?
Zn1 N6 2.0991(16) . ?
Zn1 N1 2.0997(16) . ?
Zn1 N5 2.2864(16) . ?
S2 C34 1.7397(18) . ?
S2 C33 1.7454(19) . ?
Cl1 C18 1.7359(19) . ?
S1 C7 1.7452(19) . ?
S1 C6 1.734(2) . ?
Cl2 C45 1.7344(19) . ?
O2 C48 1.211(2) . ?
N8 N7 1.342(2) . ?
N8 C35 1.319(2) . ?
O1 C21 1.215(2) . ?
N10 N9 1.276(2) . ?
N10 C42 1.422(2) . ?
N9 C35 1.405(2) . ?
N3 N2 1.342(2) . ?
N3 C8 1.319(2) . ?
N6 C34 1.320(2) . ?
N6 C28 1.388(2) . ?
N7 C34 1.365(2) . ?
N1 C7 1.315(2) . ?
N1 C1 1.392(2) . ?
N2 C7 1.366(2) . ?
N4 N5 1.277(2) . ?
N4 C8 1.406(2) . ?
N5 C15 1.422(2) . ?
C35 C36 1.477(2) . ?
C15 C16 1.393(3) . ?
C15 C20 1.413(3) . ?
C48 C49 1.493(3) . ?
C48 C47 1.510(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(3) . ?
C17 C18 1.386(3) . ?
C49 C50 1.396(3) . ?
C49 C54 1.393(3) . ?
C9 C8 1.477(2) . ?
C9 C10 1.404(3) . ?
C9 C14 1.411(3) . ?
C43 H43 0.9300 . ?
C43 C42 1.395(3) . ?
C43 C44 1.388(3) . ?
C42 C47 1.408(3) . ?
C28 C33 1.405(3) . ?
C28 C29 1.396(3) . ?
C16 H16 0.9300 . ?
C33 C32 1.394(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.387(3) . ?
C6 C5 1.393(3) . ?
C36 C37 1.400(3) . ?
C36 C41 1.404(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C22 C21 1.502(3) . ?
C22 C23 1.401(3) . ?
C22 C27 1.398(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(3) . ?
C20 C19 1.391(3) . ?
C20 C21 1.508(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(3) . ?
C47 C46 1.390(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.399(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.388(3) . ?
C29 H29 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.393(3) . ?
C52 H52 0.9300 . ?
C52 C51 1.377(3) . ?
C52 C53 1.377(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.387(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.394(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C51 H51 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.392(3) . ?
C39 H39 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.405(3) . ?
C53 H53 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(4) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(4) . ?
C25 H25 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
N8 Zn1 N10 72.62(6) . . ?
N8 Zn1 N3 171.26(6) . . ?
N8 Zn1 N6 76.65(6) . . ?
N8 Zn1 N1 111.68(6) . . ?
N8 Zn1 N5 99.53(6) . . ?
N10 Zn1 N5 90.56(6) . . ?
N3 Zn1 N10 104.95(6) . . ?
N3 Zn1 N6 105.63(6) . . ?
N3 Zn1 N1 76.81(6) . . ?
N3 Zn1 N5 71.94(6) . . ?
N6 Zn1 N10 149.24(6) . . ?
N6 Zn1 N1 93.01(6) . . ?
N6 Zn1 N5 95.78(6) . . ?
N1 Zn1 N10 97.02(6) . . ?
N1 Zn1 N5 148.75(6) . . ?
C34 S2 C33 89.27(9) . . ?
C6 S1 C7 89.52(9) . . ?
N7 N8 Zn1 117.94(11) . . ?
C35 N8 Zn1 118.91(12) . . ?
C35 N8 N7 122.61(15) . . ?
N9 N10 Zn1 114.98(11) . . ?
N9 N10 C42 114.20(15) . . ?
C42 N10 Zn1 130.17(12) . . ?
N10 N9 C35 116.71(15) . . ?
N2 N3 Zn1 117.51(11) . . ?
C8 N3 Zn1 119.98(12) . . ?
C8 N3 N2 122.46(16) . . ?
C34 N6 Zn1 109.55(12) . . ?
C34 N6 C28 111.38(15) . . ?
C28 N6 Zn1 139.01(13) . . ?
N8 N7 C34 109.21(14) . . ?
C7 N1 Zn1 109.33(12) . . ?
C7 N1 C1 111.32(16) . . ?
C1 N1 Zn1 137.37(13) . . ?
N3 N2 C7 109.44(15) . . ?
N5 N4 C8 117.14(15) . . ?
N4 N5 Zn1 114.30(12) . . ?
N4 N5 C15 113.32(15) . . ?
C15 N5 Zn1 132.29(12) . . ?
N8 C35 N9 116.06(16) . . ?
N8 C35 C36 129.13(17) . . ?
N9 C35 C36 114.80(15) . . ?
N6 C34 S2 115.24(14) . . ?
N6 C34 N7 126.35(16) . . ?
N7 C34 S2 118.34(13) . . ?
C16 C15 N5 116.64(16) . . ?
C16 C15 C20 119.60(17) . . ?
C20 C15 N5 123.70(16) . . ?
O2 C48 C49 122.58(17) . . ?
O2 C48 C47 120.25(17) . . ?
C49 C48 C47 116.86(16) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.96(18) . . ?
C18 C17 H17 120.5 . . ?
C50 C49 C48 121.67(17) . . ?
C54 C49 C48 118.92(17) . . ?
C54 C49 C50 119.39(18) . . ?
C10 C9 C8 122.55(17) . . ?
C10 C9 C14 118.55(17) . . ?
C14 C9 C8 118.89(17) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C42 120.86(18) . . ?
C43 C42 N10 116.46(16) . . ?
C43 C42 C47 119.67(17) . . ?
C47 C42 N10 123.87(16) . . ?
N3 C8 N4 116.47(16) . . ?
N3 C8 C9 129.00(17) . . ?
N4 C8 C9 114.53(16) . . ?
N6 C28 C33 114.29(16) . . ?
N6 C28 C29 125.83(17) . . ?
C29 C28 C33 119.88(17) . . ?
N1 C7 S1 115.11(14) . . ?
N1 C7 N2 126.48(17) . . ?
N2 C7 S1 118.32(14) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.89(18) . . ?
C17 C16 H16 119.6 . . ?
C28 C33 S2 109.73(13) . . ?
C32 C33 S2 129.00(15) . . ?
C32 C33 C28 121.27(17) . . ?
N1 C1 C6 114.26(17) . . ?
C2 C1 N1 126.16(18) . . ?
C2 C1 C6 119.56(18) . . ?
C1 C6 S1 109.75(14) . . ?
C5 C6 S1 128.86(16) . . ?
C5 C6 C1 121.37(18) . . ?
C37 C36 C35 122.09(17) . . ?
C37 C36 C41 118.38(17) . . ?
C41 C36 C35 119.51(16) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.28(18) . . ?
C31 C32 H32 120.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.54(18) . . ?
C11 C10 H10 119.7 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C23 C22 C21 122.58(18) . . ?
C27 C22 C21 118.29(19) . . ?
C27 C22 C23 119.0(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.67(18) . . ?
C38 C37 H37 119.7 . . ?
C15 C20 C21 124.28(17) . . ?
C19 C20 C15 119.04(17) . . ?
C19 C20 C21 116.45(17) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.16(19) . . ?
C13 C14 H14 119.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.55(18) . . ?
C39 C38 H38 119.7 . . ?
C42 C47 C48 124.09(16) . . ?
C46 C47 C48 116.48(16) . . ?
C46 C47 C42 119.37(17) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.75(18) . . ?
C45 C44 H44 120.6 . . ?
C32 C31 H31 119.6 . . ?
C32 C31 C30 120.90(18) . . ?
C30 C31 H31 119.6 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.06(18) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 Cl1 119.23(15) . . ?
C19 C18 Cl1 119.44(15) . . ?
C19 C18 C17 121.33(18) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.05(18) . . ?
C29 C30 H30 119.5 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.72(18) . . ?
C45 C46 H46 120.1 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.61(18) . . ?
C30 C29 H29 120.7 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.99(19) . . ?
C51 C50 H50 120.0 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(2) . . ?
C53 C52 H52 119.7 . . ?
O1 C21 C22 121.69(18) . . ?
O1 C21 C20 121.29(18) . . ?
C22 C21 C20 116.53(16) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.93(19) . . ?
C53 C54 H54 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.00(17) . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 120.94(18) . . ?
C39 C40 H40 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C44 C45 Cl2 118.96(15) . . ?
C44 C45 C46 121.64(18) . . ?
C46 C45 Cl2 119.40(15) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 H5 120.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.46(19) . . ?
C12 C11 H11 119.8 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C38 C39 C40 119.45(18) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C11 C12 C13 119.83(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?

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
Zn1 N8 N7 C34 -5.38(18) . . . . ?
Zn1 N8 C35 N9 8.8(2) . . . . ?
Zn1 N8 C35 C36 -170.44(15) . . . . ?
Zn1 N10 N9 C35 5.95(19) . . . . ?
Zn1 N10 C42 C43 -30.1(2) . . . . ?
Zn1 N10 C42 C47 150.63(14) . . . . ?
Zn1 N3 N2 C7 1.08(19) . . . . ?
Zn1 N3 C8 N4 -1.5(2) . . . . ?
Zn1 N3 C8 C9 178.59(15) . . . . ?
Zn1 N6 C34 S2 -174.50(8) . . . . ?
Zn1 N6 C34 N7 2.4(2) . . . . ?
Zn1 N6 C28 C33 174.62(14) . . . . ?
Zn1 N6 C28 C29 -5.1(3) . . . . ?
Zn1 N1 C7 S1 169.04(9) . . . . ?
Zn1 N1 C7 N2 -7.5(2) . . . . ?
Zn1 N1 C1 C6 -163.38(14) . . . . ?
Zn1 N1 C1 C2 15.0(3) . . . . ?
Zn1 N5 C15 C16 30.2(2) . . . . ?
Zn1 N5 C15 C20 -152.52(14) . . . . ?
S2 C33 C32 C31 -179.78(16) . . . . ?
S1 C6 C5 C4 177.86(17) . . . . ?
O2 C48 C49 C50 167.01(19) . . . . ?
O2 C48 C49 C54 -11.7(3) . . . . ?
O2 C48 C47 C42 114.0(2) . . . . ?
O2 C48 C47 C46 -69.0(2) . . . . ?
N8 N7 C34 S2 178.65(12) . . . . ?
N8 N7 C34 N6 1.9(3) . . . . ?
N8 C35 C36 C37 9.0(3) . . . . ?
N8 C35 C36 C41 -172.59(18) . . . . ?
N10 N9 C35 N8 -9.7(2) . . . . ?
N10 N9 C35 C36 169.65(15) . . . . ?
N10 C42 C47 C48 -4.6(3) . . . . ?
N10 C42 C47 C46 178.45(17) . . . . ?
N9 N10 C42 C43 159.76(17) . . . . ?
N9 N10 C42 C47 -19.5(3) . . . . ?
N9 C35 C36 C37 -170.29(18) . . . . ?
N9 C35 C36 C41 8.2(2) . . . . ?
N3 N2 C7 S1 -171.84(12) . . . . ?
N3 N2 C7 N1 4.6(3) . . . . ?
N6 C28 C33 S2 0.1(2) . . . . ?
N6 C28 C33 C32 179.80(17) . . . . ?
N6 C28 C29 C30 179.39(18) . . . . ?
N7 N8 C35 N9 -179.81(15) . . . . ?
N7 N8 C35 C36 0.9(3) . . . . ?
N1 C1 C6 S1 0.7(2) . . . . ?
N1 C1 C6 C5 178.99(18) . . . . ?
N1 C1 C2 C3 -179.09(19) . . . . ?
N2 N3 C8 N4 -178.90(15) . . . . ?
N2 N3 C8 C9 1.2(3) . . . . ?
N4 N5 C15 C16 -153.64(17) . . . . ?
N4 N5 C15 C20 23.7(2) . . . . ?
N5 N4 C8 N3 4.2(2) . . . . ?
N5 N4 C8 C9 -175.85(16) . . . . ?
N5 C15 C16 C17 175.03(17) . . . . ?
N5 C15 C20 C19 -174.09(17) . . . . ?
N5 C15 C20 C21 11.6(3) . . . . ?
C35 N8 N7 C34 -176.84(16) . . . . ?
C35 C36 C37 C38 177.73(19) . . . . ?
C35 C36 C41 C40 -177.82(17) . . . . ?
C34 S2 C33 C28 1.35(14) . . . . ?
C34 S2 C33 C32 -178.32(19) . . . . ?
C34 N6 C28 C33 -2.1(2) . . . . ?
C34 N6 C28 C29 178.20(18) . . . . ?
C15 C20 C19 C18 -0.8(3) . . . . ?
C15 C20 C21 O1 -117.8(2) . . . . ?
C15 C20 C21 C22 70.2(2) . . . . ?
C48 C49 C50 C51 -179.85(18) . . . . ?
C48 C49 C54 C53 -179.98(18) . . . . ?
C48 C47 C46 C45 -176.72(18) . . . . ?
C49 C48 C47 C42 -72.2(2) . . . . ?
C49 C48 C47 C46 104.8(2) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C49 C54 C53 C52 -0.1(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C14 C13 C12 -0.2(3) . . . . ?
C43 C42 C47 C48 176.14(18) . . . . ?
C43 C42 C47 C46 -0.8(3) . . . . ?
C43 C44 C45 Cl2 -179.97(16) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C42 N10 N9 C35 177.63(15) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C42 C47 C46 C45 0.4(3) . . . . ?
C8 N3 N2 C7 178.56(16) . . . . ?
C8 N4 N5 Zn1 -4.63(19) . . . . ?
C8 N4 N5 C15 178.44(15) . . . . ?
C8 C9 C10 C11 179.17(18) . . . . ?
C8 C9 C14 C13 -179.22(19) . . . . ?
C28 N6 C34 S2 3.2(2) . . . . ?
C28 N6 C34 N7 -179.91(17) . . . . ?
C28 C33 C32 C31 0.6(3) . . . . ?
C7 S1 C6 C1 0.42(15) . . . . ?
C7 S1 C6 C5 -177.7(2) . . . . ?
C7 N1 C1 C6 -1.8(2) . . . . ?
C7 N1 C1 C2 176.59(19) . . . . ?
C16 C15 C20 C19 3.2(3) . . . . ?
C16 C15 C20 C21 -171.16(18) . . . . ?
C16 C17 C18 Cl1 -177.91(15) . . . . ?
C16 C17 C18 C19 3.1(3) . . . . ?
C33 S2 C34 N6 -2.70(15) . . . . ?
C33 S2 C34 N7 -179.84(15) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C33 C32 C31 C30 0.1(3) . . . . ?
C1 N1 C7 S1 2.1(2) . . . . ?
C1 N1 C7 N2 -174.36(18) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C6 S1 C7 N1 -1.52(16) . . . . ?
C6 S1 C7 N2 175.29(16) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C36 C41 C40 C39 -0.2(3) . . . . ?
C32 C31 C30 C29 -0.9(3) . . . . ?
C10 C9 C8 N3 11.9(3) . . . . ?
C10 C9 C8 N4 -168.06(17) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C2 C1 C6 S1 -177.84(15) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C27 C26 C25 -0.5(4) . . . . ?
C37 C36 C41 C40 0.7(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C20 C15 C16 C17 -2.4(3) . . . . ?
C20 C19 C18 Cl1 178.68(15) . . . . ?
C20 C19 C18 C17 -2.4(3) . . . . ?
C14 C9 C8 N3 -168.15(19) . . . . ?
C14 C9 C8 N4 11.9(2) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C14 C13 C12 C11 -0.3(4) . . . . ?
C47 C48 C49 C50 -6.6(3) . . . . ?
C47 C48 C49 C54 174.67(17) . . . . ?
C47 C46 C45 Cl2 179.81(15) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C44 C43 C42 N10 -178.66(18) . . . . ?
C44 C43 C42 C47 0.6(3) . . . . ?
C31 C30 C29 C28 1.0(3) . . . . ?
C19 C20 C21 O1 67.7(3) . . . . ?
C19 C20 C21 C22 -104.3(2) . . . . ?
C18 C17 C16 C15 -0.7(3) . . . . ?
C29 C28 C33 S2 179.83(15) . . . . ?
C29 C28 C33 C32 -0.5(3) . . . . ?
C50 C49 C54 C53 1.3(3) . . . . ?
C21 C22 C23 C24 175.59(19) . . . . ?
C21 C22 C27 C26 -175.6(2) . . . . ?
C21 C20 C19 C18 173.94(18) . . . . ?
C54 C49 C50 C51 -1.2(3) . . . . ?
C41 C36 C37 C38 -0.7(3) . . . . ?
C41 C40 C39 C38 -0.2(3) . . . . ?
C23 C22 C21 O1 -167.3(2) . . . . ?
C23 C22 C21 C20 4.7(3) . . . . ?
C23 C22 C27 C26 0.2(3) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C51 C52 C53 C54 -1.3(3) . . . . ?
C27 C22 C21 O1 8.3(3) . . . . ?
C27 C22 C21 C20 -179.69(17) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C27 C26 C25 C24 0.7(4) . . . . ?
C53 C52 C51 C50 1.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
