# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_ms0281_a
_database_code_depnum_ccdc_archive 'CCDC 2521016'
loop_
_audit_author_name
_audit_author_address
'Muhammad Sohail'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2026-01-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2024-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
'bis(tetraethylammonium) tetrakis(4-methylbenzene-1-thiolato)-cadmium(ii)'
_chemical_formula_moiety         'C19 H11 Cd N3 O2 S2, 2(C8 H20 N)'
_chemical_formula_sum            'C35 H51 Cd N5 O2 S2'
_chemical_formula_weight         750.32
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   9.5567(6)
_cell_length_b                   15.4561(11)
_cell_length_c                   24.0658(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.072(2)
_cell_angle_gamma                90
_cell_volume                     3554.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      21.271
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8113
_exptl_absorpt_correction_T_min  0.7311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1616 before and 0.1073 after correction.
The Ratio of minimum to maximum transmission is 0.9011.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0520
-1.00 0.00 -1.00 0.0470
-1.00 1.00 -1.00 0.0430
-1.00 1.00 1.00 0.0360
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0440
0.00 1.00 -1.00 0.0400
0.00 -1.00 1.00 0.0770
0.00 -1.00 0.00 0.0870
0.00 -1.00 -1.00 0.0810
0.00 1.00 1.00 0.0510
1.00 1.00 1.00 0.0480
1.00 0.00 1.00 0.0440
1.00 -1.00 1.00 0.0660
1.00 -1.00 0.00 0.0720
1.00 0.00 -1.00 0.0530
1.00 -1.00 -1.00 0.0740

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3186
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3608
_reflns_number_total             5107
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.083
_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)+(0.0302P)²+6.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1008
_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
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
N5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C36A \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43
\\sim N6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C19 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) N5(0.5) C36A(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) N6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,
 H28B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C36A(H36A,H36B),
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C)
;
_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
C1 C 0.1782(6) 0.2063(4) 0.5097(2) 0.0327(15) Uani 1 1 d . U . . .
C2 C 0.0778(7) 0.1830(5) 0.4699(3) 0.0503(18) Uani 1 1 d . U . . .
H2 H -0.004487 0.153306 0.481077 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0980(8) 0.2032(5) 0.4142(3) 0.056(2) Uani 1 1 d . U . . .
H3 H 0.029467 0.186825 0.387579 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2141(8) 0.2460(4) 0.3974(3) 0.0487(18) Uani 1 1 d . U . . .
H4 H 0.226926 0.258799 0.359134 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3146(7) 0.2714(4) 0.4358(2) 0.0382(16) Uani 1 1 d . U . . .
H5 H 0.395498 0.301662 0.423679 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2971(6) 0.2524(4) 0.4929(2) 0.0279(15) Uani 1 1 d . U . . .
C7 C 0.5310(6) 0.2785(4) 0.5241(2) 0.0269(14) Uani 1 1 d . . . . .
C8 C 0.6188(5) 0.2806(4) 0.5762(2) 0.0224(13) Uani 1 1 d . . . . .
C9 C 0.7631(6) 0.2749(4) 0.5761(3) 0.0366(16) Uani 1 1 d . . . . .
H9 H 0.812667 0.269484 0.542109 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8339(6) 0.2771(4) 0.6258(3) 0.0411(17) Uani 1 1 d . . . . .
H10 H 0.933267 0.276696 0.625953 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7625(6) 0.2800(4) 0.6749(3) 0.0372(16) Uani 1 1 d . . . . .
H11 H 0.810762 0.282544 0.709361 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6165(5) 0.2790(4) 0.6728(2) 0.0244(13) Uani 1 1 d . . . . .
C13 C 0.5278(6) 0.2774(4) 0.7251(2) 0.0256(14) Uani 1 1 d . . . . .
C14 C 0.2899(6) 0.2935(4) 0.7552(2) 0.0325(15) Uani 1 1 d . U . . .
C15 C 0.2988(7) 0.2606(4) 0.8093(2) 0.0405(17) Uani 1 1 d . U . . .
H15 H 0.380614 0.230542 0.820671 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1885(8) 0.2717(5) 0.8467(3) 0.0537(19) Uani 1 1 d . U . . .
H16 H 0.195442 0.249215 0.883314 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0703(8) 0.3152(5) 0.8304(3) 0.053(2) Uani 1 1 d . U . . .
H17 H -0.005350 0.321333 0.855700 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0597(7) 0.3498(4) 0.7780(3) 0.0447(17) Uani 1 1 d . U . . .
H18 H -0.022515 0.380568 0.767816 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1686(6) 0.3406(4) 0.7393(2) 0.0337(15) Uani 1 1 d . U . . .
Cd1 Cd 0.30563(4) 0.28146(3) 0.62403(2) 0.02032(13) Uani 1 1 d . . . . .
N1 N 0.3939(4) 0.2758(3) 0.53374(16) 0.0206(10) Uani 1 1 d . . . . .
N2 N 0.5471(4) 0.2810(3) 0.62458(17) 0.0191(10) Uani 1 1 d . . . . .
N3 N 0.3925(4) 0.2802(3) 0.71381(17) 0.0250(11) Uani 1 1 d . . . . .
O1 O 0.5955(5) 0.2753(3) 0.47948(17) 0.0552(13) Uani 1 1 d . . . . .
O2 O 0.5895(4) 0.2779(3) 0.77071(16) 0.0386(11) Uani 1 1 d . . . . .
S1 S 0.15106(15) 0.17067(12) 0.57912(6) 0.0338(4) Uani 1 1 d . . . . .
S2 S 0.15032(15) 0.39036(11) 0.67332(6) 0.0313(4) Uani 1 1 d . . . . .
C20 C 0.6640(7) 0.6033(5) 0.7378(3) 0.059(2) Uani 1 1 d . . . . .
H20A H 0.685560 0.636875 0.771787 0.071 Uiso 1 1 calc R U . . .
H20B H 0.639188 0.645135 0.708259 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7959(7) 0.5551(5) 0.7201(4) 0.083(3) Uani 1 1 d . . . . .
H21A H 0.872105 0.596541 0.714483 0.124 Uiso 1 1 calc R U . . .
H21B H 0.777807 0.523953 0.685342 0.124 Uiso 1 1 calc R U . . .
H21C H 0.822458 0.513676 0.749114 0.124 Uiso 1 1 calc R U . . .
C22 C 0.5671(8) 0.4808(4) 0.7943(3) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.643768 0.442710 0.781458 0.065 Uiso 1 1 calc R U . . .
H22B H 0.483009 0.444334 0.799525 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6083(10) 0.5195(5) 0.8504(3) 0.087(3) Uani 1 1 d . . . . .
H23A H 0.648960 0.474291 0.873955 0.131 Uiso 1 1 calc R U . . .
H23B H 0.525088 0.543466 0.868552 0.131 Uiso 1 1 calc R U . . .
H23C H 0.677181 0.565624 0.844718 0.131 Uiso 1 1 calc R U . . .
C24 C 0.4966(7) 0.4948(4) 0.6980(3) 0.0383(17) Uani 1 1 d . . . . .
H24A H 0.573548 0.453986 0.689514 0.046 Uiso 1 1 calc R U . . .
H24B H 0.412574 0.459894 0.706794 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4668(7) 0.5473(5) 0.6471(3) 0.052(2) Uani 1 1 d . . . . .
H25A H 0.440070 0.508810 0.616555 0.079 Uiso 1 1 calc R U . . .
H25B H 0.550795 0.579905 0.636705 0.079 Uiso 1 1 calc R U . . .
H25C H 0.390183 0.587712 0.654762 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4206(6) 0.6084(4) 0.7658(3) 0.0395(17) Uani 1 1 d . . . . .
H26A H 0.450211 0.640588 0.799320 0.047 Uiso 1 1 calc R U . . .
H26B H 0.407300 0.650950 0.735476 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2820(7) 0.5652(4) 0.7775(3) 0.0449(18) Uani 1 1 d . . . . .
H27A H 0.212793 0.609072 0.787803 0.067 Uiso 1 1 calc R U . . .
H27B H 0.293204 0.523898 0.808093 0.067 Uiso 1 1 calc R U . . .
H27C H 0.250101 0.534445 0.744172 0.067 Uiso 1 1 calc R U . . .
N4 N 0.5367(5) 0.5467(3) 0.7494(2) 0.0375(14) Uani 1 1 d . . . . .
C28 C -0.0198(16) 0.5198(9) 0.4452(6) 0.052(4) Uiso 0.5 1 d . U P A -1
H28A H 0.053103 0.553885 0.425901 0.063 Uiso 0.5 1 calc R U P A -1
H28B H -0.107307 0.553974 0.444361 0.063 Uiso 0.5 1 calc R U P A -1
C29 C -0.0436(18) 0.4358(12) 0.4128(7) 0.063(5) Uiso 0.5 1 d . U P A -1
H29A H -0.104077 0.447417 0.380751 0.094 Uiso 0.5 1 calc R U P A -1
H29B H -0.088536 0.393080 0.437027 0.094 Uiso 0.5 1 calc R U P A -1
H29C H 0.046464 0.413181 0.399927 0.094 Uiso 0.5 1 calc R U P A -1
C30 C -0.0885(13) 0.4591(9) 0.5382(6) 0.042(4) Uiso 0.5 1 d . U P A -1
H30A H -0.093957 0.399178 0.523801 0.051 Uiso 0.5 1 calc R U P A -1
H30B H -0.059621 0.455765 0.577683 0.051 Uiso 0.5 1 calc R U P A -1
C31 C -0.2338(16) 0.4997(12) 0.5351(7) 0.059(5) Uiso 0.5 1 d . U P A -1
H31A H -0.300120 0.464111 0.556133 0.088 Uiso 0.5 1 calc R U P A -1
H31B H -0.263794 0.503070 0.496252 0.088 Uiso 0.5 1 calc R U P A -1
H31C H -0.230776 0.558024 0.551081 0.088 Uiso 0.5 1 calc R U P A -1
C32 C 0.0415(14) 0.5960(9) 0.5292(5) 0.045(4) Uiso 0.5 1 d . U P A -1
H32A H -0.049557 0.626341 0.526864 0.054 Uiso 0.5 1 calc R U P A -1
H32B H 0.108767 0.628340 0.505778 0.054 Uiso 0.5 1 calc R U P A -1
C33 C 0.0914(17) 0.5990(11) 0.5881(6) 0.053(5) Uiso 0.5 1 d . U P A -1
H33A H 0.095873 0.659257 0.600609 0.080 Uiso 0.5 1 calc R U P A -1
H33B H 0.184644 0.572870 0.590595 0.080 Uiso 0.5 1 calc R U P A -1
H33C H 0.026285 0.566708 0.611772 0.080 Uiso 0.5 1 calc R U P A -1
C34 C 0.1530(12) 0.4537(8) 0.5119(5) 0.037(3) Uiso 0.5 1 d . U P A -1
H34A H 0.135995 0.396996 0.494051 0.044 Uiso 0.5 1 calc R U P A -1
H34B H 0.169435 0.443172 0.551965 0.044 Uiso 0.5 1 calc R U P A -1
C35 C 0.2848(14) 0.4934(11) 0.4869(6) 0.044(4) Uiso 0.5 1 d . U P A -1
H35A H 0.364044 0.454128 0.492734 0.066 Uiso 0.5 1 calc R U P A -1
H35B H 0.304263 0.548937 0.504985 0.066 Uiso 0.5 1 calc R U P A -1
H35C H 0.270905 0.502559 0.447009 0.066 Uiso 0.5 1 calc R U P A -1
N5 N 0.0245(10) 0.5082(8) 0.5056(5) 0.022(2) Uiso 0.5 1 d . U P A -1
C36A C 0.4917(13) 0.0687(8) 0.5545(5) 0.034(3) Uiso 0.5 1 d . U P B -1
H36A H 0.554299 0.118420 0.547249 0.041 Uiso 0.5 1 calc R U P B -1
H36B H 0.394253 0.089529 0.550535 0.041 Uiso 0.5 1 calc R U P B -1
C37 C 0.5125(17) 0.0410(11) 0.6125(7) 0.048(5) Uiso 0.5 1 d . U P B -1
H37A H 0.491509 0.089311 0.637504 0.071 Uiso 0.5 1 calc R U P B -1
H37B H 0.609839 0.022844 0.617770 0.071 Uiso 0.5 1 calc R U P B -1
H37C H 0.449943 -0.007547 0.620751 0.071 Uiso 0.5 1 calc R U P B -1
C38 C 0.6709(11) -0.0273(7) 0.5103(5) 0.024(3) Uiso 0.5 1 d . U P B -1
H38A H 0.692953 -0.053912 0.546687 0.029 Uiso 0.5 1 calc R U P B -1
H38B H 0.681632 -0.072787 0.481634 0.029 Uiso 0.5 1 calc R U P B -1
C39 C 0.7752(13) 0.0416(9) 0.4992(6) 0.039(4) Uiso 0.5 1 d . U P B -1
H39A H 0.868707 0.015936 0.496757 0.059 Uiso 0.5 1 calc R U P B -1
H39B H 0.773253 0.083956 0.529525 0.059 Uiso 0.5 1 calc R U P B -1
H39C H 0.752389 0.070458 0.464106 0.059 Uiso 0.5 1 calc R U P B -1
C40 C 0.4790(13) 0.0422(8) 0.4551(5) 0.034(3) Uiso 0.5 1 d . U P B -1
H40A H 0.535645 0.095260 0.450016 0.041 Uiso 0.5 1 calc R U P B -1
H40B H 0.379473 0.059827 0.456308 0.041 Uiso 0.5 1 calc R U P B -1
C41 C 0.5012(17) -0.0174(11) 0.4041(7) 0.047(5) Uiso 0.5 1 d . U P B -1
H41A H 0.462102 0.010334 0.370939 0.070 Uiso 0.5 1 calc R U P B -1
H41B H 0.454005 -0.072804 0.410441 0.070 Uiso 0.5 1 calc R U P B -1
H41C H 0.601542 -0.027385 0.398741 0.070 Uiso 0.5 1 calc R U P B -1
C42 C 0.4330(11) -0.0806(8) 0.5215(5) 0.031(3) Uiso 0.5 1 d . U P B -1
H42A H 0.456422 -0.123254 0.492283 0.037 Uiso 0.5 1 calc R U P B -1
H42B H 0.462622 -0.105319 0.557578 0.037 Uiso 0.5 1 calc R U P B -1
C43 C 0.2751(14) -0.0686(10) 0.5224(6) 0.049(4) Uiso 0.5 1 d . U P B -1
H43A H 0.231098 -0.120409 0.538123 0.073 Uiso 0.5 1 calc R U P B -1
H43B H 0.240938 -0.059567 0.484464 0.073 Uiso 0.5 1 calc R U P B -1
H43C H 0.251576 -0.018253 0.545298 0.073 Uiso 0.5 1 calc R U P B -1
N6 N 0.5175(11) 0.0017(8) 0.5109(4) 0.020(2) Uiso 0.5 1 d . U P B -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
C1 C2 1.401(8) . ?
C1 C6 1.401(8) . ?
C1 S1 1.778(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(8) . ?
C6 N1 1.398(7) . ?
C7 C8 1.508(8) . ?
C7 N1 1.331(7) . ?
C7 O1 1.240(6) . ?
C8 C9 1.382(7) . ?
C8 N2 1.351(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(7) . ?
C12 C13 1.519(8) . ?
C12 N2 1.336(6) . ?
C13 N3 1.322(6) . ?
C13 O2 1.246(6) . ?
C14 C15 1.399(8) . ?
C14 C19 1.421(8) . ?
C14 N3 1.413(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(8) . ?
C19 S2 1.772(6) . ?
Cd1 N1 2.334(4) . ?
Cd1 N2 2.308(4) . ?
Cd1 N3 2.314(4) . ?
Cd1 S1 2.5058(16) . ?
Cd1 S2 2.5392(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(9) . ?
C20 N4 1.525(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(9) . ?
C22 N4 1.512(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.497(9) . ?
C24 N4 1.522(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.510(8) . ?
C26 N4 1.516(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.53(2) . ?
C28 N5 1.524(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(18) . ?
C30 N5 1.535(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.497(19) . ?
C32 N5 1.480(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(18) . ?
C34 N5 1.496(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37 1.472(19) . ?
C36A N6 1.494(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.483(17) . ?
C38 N6 1.533(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.550(19) . ?
C40 N6 1.526(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.520(16) . ?
C42 N6 1.528(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C2 C1 S1 117.5(5) . . ?
C6 C1 C2 119.2(6) . . ?
C6 C1 S1 123.2(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.9(6) . . ?
N1 C6 C1 117.7(5) . . ?
N1 C6 C5 123.4(6) . . ?
N1 C7 C8 113.7(4) . . ?
O1 C7 C8 116.4(5) . . ?
O1 C7 N1 129.8(5) . . ?
C9 C8 C7 123.4(5) . . ?
N2 C8 C7 115.8(4) . . ?
N2 C8 C9 120.6(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(6) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C13 122.0(5) . . ?
N2 C12 C11 121.7(5) . . ?
N2 C12 C13 116.3(4) . . ?
N3 C13 C12 112.1(4) . . ?
O2 C13 C12 117.8(5) . . ?
O2 C13 N3 130.0(5) . . ?
C15 C14 C19 119.1(6) . . ?
C15 C14 N3 124.1(6) . . ?
N3 C14 C19 116.8(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 S2 122.9(4) . . ?
C18 C19 C14 118.5(6) . . ?
C18 C19 S2 118.5(5) . . ?
N1 Cd1 S1 77.68(12) . . ?
N1 Cd1 S2 132.22(12) . . ?
N2 Cd1 N1 69.04(14) . . ?
N2 Cd1 N3 68.73(15) . . ?
N2 Cd1 S1 126.10(12) . . ?
N2 Cd1 S2 125.78(12) . . ?
N3 Cd1 N1 137.69(15) . . ?
N3 Cd1 S1 127.43(12) . . ?
N3 Cd1 S2 77.20(12) . . ?
S1 Cd1 S2 108.05(5) . . ?
C6 N1 Cd1 115.2(3) . . ?
C7 N1 C6 122.4(4) . . ?
C7 N1 Cd1 121.2(3) . . ?
C8 N2 Cd1 120.2(3) . . ?
C12 N2 C8 119.8(4) . . ?
C12 N2 Cd1 120.0(3) . . ?
C13 N3 C14 122.6(5) . . ?
C13 N3 Cd1 122.8(4) . . ?
C14 N3 Cd1 114.1(3) . . ?
C1 S1 Cd1 96.1(2) . . ?
C19 S2 Cd1 94.2(2) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
N4 C20 H20A 108.4 . . ?
N4 C20 H20B 108.4 . . ?
N4 C20 C21 115.5(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
N4 C22 H22A 108.6 . . ?
N4 C22 H22B 108.6 . . ?
N4 C22 C23 114.7(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C25 C24 N4 115.2(5) . . ?
N4 C24 H24A 108.5 . . ?
N4 C24 H24B 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C27 C26 N4 114.4(5) . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 N4 C20 111.3(5) . . ?
C22 N4 C24 105.9(5) . . ?
C22 N4 C26 112.2(5) . . ?
C24 N4 C20 110.8(5) . . ?
C26 N4 C20 105.7(5) . . ?
C26 N4 C24 111.1(5) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
N5 C28 H28A 108.5 . . ?
N5 C28 H28B 108.5 . . ?
N5 C28 C29 115.3(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C31 C30 N5 114.4(12) . . ?
N5 C30 H30A 108.7 . . ?
N5 C30 H30B 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
N5 C32 H32A 108.5 . . ?
N5 C32 H32B 108.5 . . ?
N5 C32 C33 115.1(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
N5 C34 H34A 108.7 . . ?
N5 C34 H34B 108.7 . . ?
N5 C34 C35 114.4(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 N5 C30 110.5(8) . . ?
C32 N5 C28 106.7(11) . . ?
C32 N5 C30 109.6(10) . . ?
C32 N5 C34 112.8(9) . . ?
C34 N5 C28 112.9(10) . . ?
C34 N5 C30 104.4(10) . . ?
H36A C36A H36B 107.4 . . ?
C37 C36A H36A 108.2 . . ?
C37 C36A H36B 108.2 . . ?
C37 C36A N6 116.2(12) . . ?
N6 C36A H36A 108.2 . . ?
N6 C36A H36B 108.2 . . ?
C36A C37 H37A 109.5 . . ?
C36A C37 H37B 109.5 . . ?
C36A C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C39 C38 N6 115.7(10) . . ?
N6 C38 H38A 108.3 . . ?
N6 C38 H38B 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
N6 C40 H40A 108.6 . . ?
N6 C40 H40B 108.6 . . ?
N6 C40 C41 114.9(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C43 C42 N6 115.2(11) . . ?
N6 C42 H42A 108.5 . . ?
N6 C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36A N6 C38 111.6(8) . . ?
C36A N6 C40 107.1(10) . . ?
C36A N6 C42 111.8(10) . . ?
C40 N6 C38 109.9(9) . . ?
C40 N6 C42 111.1(8) . . ?
C42 N6 C38 105.3(9) . . ?

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
C1 C2 C3 C4 -0.4(11) . . . . ?
C1 C6 N1 C7 145.4(6) . . . . ?
C1 C6 N1 Cd1 -22.2(6) . . . . ?
C2 C1 C6 C5 -2.3(9) . . . . ?
C2 C1 C6 N1 178.9(5) . . . . ?
C2 C1 S1 Cd1 -159.0(5) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C3 C4 C5 C6 0.3(10) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C4 C5 C6 N1 179.9(5) . . . . ?
C5 C6 N1 C7 -33.4(8) . . . . ?
C5 C6 N1 Cd1 159.0(4) . . . . ?
C6 C1 C2 C3 1.9(10) . . . . ?
C6 C1 S1 Cd1 24.1(5) . . . . ?
C7 C8 C9 C10 -179.8(6) . . . . ?
C7 C8 N2 C12 177.0(5) . . . . ?
C7 C8 N2 Cd1 -1.4(7) . . . . ?
C8 C7 N1 C6 -163.9(5) . . . . ?
C8 C7 N1 Cd1 3.0(7) . . . . ?
C8 C9 C10 C11 3.7(10) . . . . ?
C9 C8 N2 C12 2.5(9) . . . . ?
C9 C8 N2 Cd1 -175.9(4) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C11 C12 C13 176.9(6) . . . . ?
C10 C11 C12 N2 -4.4(10) . . . . ?
C11 C12 C13 N3 177.4(6) . . . . ?
C11 C12 C13 O2 0.6(9) . . . . ?
C11 C12 N2 C8 2.6(9) . . . . ?
C11 C12 N2 Cd1 -179.0(4) . . . . ?
C12 C13 N3 C14 -169.6(5) . . . . ?
C12 C13 N3 Cd1 2.4(7) . . . . ?
C13 C12 N2 C8 -178.6(5) . . . . ?
C13 C12 N2 Cd1 -0.2(7) . . . . ?
C14 C15 C16 C17 0.0(10) . . . . ?
C14 C19 S2 Cd1 29.2(5) . . . . ?
C15 C14 C19 C18 -2.2(9) . . . . ?
C15 C14 C19 S2 176.3(4) . . . . ?
C15 C14 N3 C13 -36.0(9) . . . . ?
C15 C14 N3 Cd1 151.5(5) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
C17 C18 C19 C14 0.8(9) . . . . ?
C17 C18 C19 S2 -177.8(5) . . . . ?
C18 C19 S2 Cd1 -152.3(5) . . . . ?
C19 C14 C15 C16 1.9(9) . . . . ?
C19 C14 N3 C13 146.4(6) . . . . ?
C19 C14 N3 Cd1 -26.1(7) . . . . ?
N1 C7 C8 C9 173.4(6) . . . . ?
N1 C7 C8 N2 -1.0(8) . . . . ?
N2 C8 C9 C10 -5.6(9) . . . . ?
N2 C12 C13 N3 -1.3(8) . . . . ?
N2 C12 C13 O2 -178.1(5) . . . . ?
N3 C14 C15 C16 -175.7(6) . . . . ?
N3 C14 C19 C18 175.5(5) . . . . ?
N3 C14 C19 S2 -6.0(8) . . . . ?
O1 C7 C8 C9 -3.3(9) . . . . ?
O1 C7 C8 N2 -177.7(6) . . . . ?
O1 C7 N1 C6 12.3(10) . . . . ?
O1 C7 N1 Cd1 179.1(6) . . . . ?
O2 C13 N3 C14 6.7(10) . . . . ?
O2 C13 N3 Cd1 178.7(5) . . . . ?
S1 C1 C2 C3 -175.2(5) . . . . ?
S1 C1 C6 C5 174.7(4) . . . . ?
S1 C1 C6 N1 -4.2(8) . . . . ?
C21 C20 N4 C22 58.2(8) . . . . ?
C21 C20 N4 C24 -59.4(8) . . . . ?
C21 C20 N4 C26 -179.8(7) . . . . ?
C23 C22 N4 C20 60.2(8) . . . . ?
C23 C22 N4 C24 -179.3(6) . . . . ?
C23 C22 N4 C26 -58.0(8) . . . . ?
C25 C24 N4 C20 -57.0(7) . . . . ?
C25 C24 N4 C22 -177.8(6) . . . . ?
C25 C24 N4 C26 60.2(7) . . . . ?
C27 C26 N4 C20 178.3(6) . . . . ?
C27 C26 N4 C22 -60.2(7) . . . . ?
C27 C26 N4 C24 58.1(7) . . . . ?
C29 C28 N5 C30 -60.8(16) . . . . ?
C29 C28 N5 C32 -179.9(13) . . . . ?
C29 C28 N5 C34 55.7(16) . . . . ?
C31 C30 N5 C28 -54.9(16) . . . . ?
C31 C30 N5 C32 62.4(15) . . . . ?
C31 C30 N5 C34 -176.6(12) . . . . ?
C33 C32 N5 C28 -177.4(12) . . . . ?
C33 C32 N5 C30 62.9(14) . . . . ?
C33 C32 N5 C34 -52.9(16) . . . . ?
C35 C34 N5 C28 64.9(15) . . . . ?
C35 C34 N5 C30 -175.0(11) . . . . ?
C35 C34 N5 C32 -56.1(15) . . . . ?
C37 C36A N6 C38 -64.0(15) . . . . ?
C37 C36A N6 C40 175.7(11) . . . . ?
C37 C36A N6 C42 53.7(14) . . . . ?
C39 C38 N6 C36A -59.9(13) . . . . ?
C39 C38 N6 C40 58.8(13) . . . . ?
C39 C38 N6 C42 178.6(10) . . . . ?
C41 C40 N6 C36A 179.0(11) . . . . ?
C41 C40 N6 C38 57.6(14) . . . . ?
C41 C40 N6 C42 -58.5(14) . . . . ?
C43 C42 N6 C36A 60.2(13) . . . . ?
C43 C42 N6 C38 -178.4(10) . . . . ?
C43 C42 N6 C40 -59.5(14) . . . . ?

_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_ms_02_116_cdl2_heated
_database_code_depnum_ccdc_archive 'CCDC 2521018'
loop_
_audit_author_name
_audit_author_address
'Muhammad Sohail'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2026-01-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2026-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.667(C38 H22 Cd N6 O4 S6), 0.167(H O), 0.333(H2 O), 0.333(C6.5 H16.5 N), 0.667(C8 H20 N), 0.333(C8 H19 N), [+ solvents]'
_chemical_formula_sum            'C35.50 H40.67 Cd0.67 N5.33 O3.17 S4'
_chemical_formula_weight         795.96
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   14.1642(14)
_cell_length_b                   18.917(2)
_cell_length_c                   23.983(2)
_cell_angle_alpha                93.388(3)
_cell_angle_beta                 102.363(3)
_cell_angle_gamma                107.300(4)
_cell_volume                     5941.1(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.9324.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2474
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0640
-1.00 1.00 0.00 0.0570
-1.00 1.00 -1.00 0.0420
-1.00 -1.00 1.00 0.0730
-1.00 -1.00 0.00 0.0510
-1.00 0.00 0.00 0.0600
0.00 1.00 -1.00 0.0650
0.00 -1.00 0.00 0.0750
0.00 1.00 0.00 0.0330
0.00 1.00 1.00 0.0890
0.00 0.00 1.00 0.1220
0.00 0.00 -1.00 0.0810
1.00 -1.00 0.00 0.0610
1.00 -1.00 1.00 0.0750
1.00 0.00 0.00 0.0630

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            304390
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_oxdiff_ac3_digest_hkl    41819cf8e6c5050afa15fb5c1d5a0a940fcb85
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                25960
_reflns_number_total             29528
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1441
_refine_ls_number_reflns         29528
_refine_ls_number_restraints     1033
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.150
_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)+(0.0421P)²+16.9932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C117-C116 \\sim C119-C116
 with sigma of 0.02
 C117-C118 \\sim C119-C118
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C102 \\sim C107 \\sim C108 \\sim C114 \\sim C115 \\sim C118 \\sim C123 \\sim
C124: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C101 \\sim C105 \\sim C106 \\sim C109 \\sim C110 \\sim C116: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N16 \\sim C123 \\sim C124 \\sim C120 \\sim C122: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C115 \\sim N16 \\sim C107 \\sim C114 \\sim C118 \\sim C123 \\sim C105 \\sim
C109 \\sim C116 \\sim C120 \\sim H10A \\sim H10B \\sim C108 \\sim H11A \\sim
H11B \\sim H11F \\sim H11G \\sim C119 \\sim H12A \\sim H12B \\sim C124 \\sim
H10F \\sim H10G \\sim C106 \\sim H10K \\sim H10L \\sim C110 \\sim H11N \\sim
H11O \\sim C117 \\sim H12F \\sim H12G \\sim C122 \\sim H10C \\sim H10D \\sim
H10E \\sim H11C \\sim H11D \\sim H11E \\sim H11H \\sim H11I \\sim H11J \\sim
H12C \\sim H12D \\sim H12E \\sim H10H \\sim H10I \\sim H10J \\sim H11K \\sim
H11L \\sim H11M \\sim H11P \\sim H11Q \\sim H11R \\sim H12H \\sim H12I \\sim
H12J: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
4. Others
 Sof(H10M)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=Sof(C105)=Sof(H10F)=
 Sof(H10G)=Sof(C106)=Sof(H10H)=Sof(H10I)=Sof(H10J)=Sof(C109)=Sof(H10K)=
 Sof(H10L)=Sof(C110)=Sof(H11K)=Sof(H11L)=Sof(H11M)=Sof(C116)=Sof(H11N)=
 Sof(H11O)=1-FVAR(1)
 Sof(H100)=Sof(C102)=Sof(H10S)=Sof(H10T)=Sof(H10U)=Sof(C107)=Sof(H10A)=
 Sof(H10B)=Sof(C108)=Sof(H10C)=Sof(H10D)=Sof(H10E)=Sof(C114)=Sof(H11A)=
 Sof(H11B)=Sof(C115)=Sof(H11C)=Sof(H11D)=Sof(H11E)=Sof(C118)=Sof(H11F)=
 Sof(H11G)=Sof(C123)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Fixed Sof: S8A(0.5) S8B(0.5) O5(0.5) H5A(0.5) C41(0.5) H41A(0.5) H41B(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H97A(0.5)
 H97B(0.5) H97C(0.5) H97D(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5) C98(0.5)
 H98A(0.5) H98B(0.5) H98C(0.5) C119(0.5) H11H(0.5) H11I(0.5) H11J(0.5)
 C124(0.5) H12C(0.5) H12D(0.5) H12E(0.5) C117(0.5) H11P(0.5) H11Q(0.5)
 H11R(0.5) C120(0.5) H12F(0.5) H12G(0.5) C122(0.5) H12H(0.5) H12I(0.5) H12J(0.5)
5.a Free rotating group:
 O5(H5A), O10(H10Y,H)
5.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B), C49(H49A,
 H49B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B), C95(H95A,H95B),
 C97(H97A,H97B), C97(H97C,H97D), C103(H10N,H10O), C107(H10A,H10B), C114(H11A,
 H11B), C118(H11F,H11G), C123(H12A,H12B), C105(H10F,H10G), C109(H10K,H10L),
 C116(H11N,H11O), C120(H12F,H12G)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C58(H58),
 C59(H59), C60(H60), C61(H61), C65(H65), C66(H66), C67(H67), C71(H71), C72(H72),
  C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C80(H80), C84(H84),
 C85(H85), C86(H86), C90(H90), C91(H91), C92(H92), C93(H93), C100(H100),
 C100(H10M)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C96(H96A,H96B,H96C), C104(H10P,H10Q,H10R), C99(H99A,H99B,H99C),
 C102(H10S,H10T,H10U), C98(H98A,H98B,H98C), C101(H10V,H10W,H10X), C108(H10C,
 H10D,H10E), C115(H11C,H11D,H11E), C119(H11H,H11I,H11J), C124(H12C,H12D,H12E),
 C106(H10H,H10I,H10J), C110(H11K,H11L,H11M), C117(H11P,H11Q,H11R), C122(H12H,
 H12I,H12J)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.37942(2) 0.22593(2) 0.61005(2) 0.02578(6) Uani 1 1 d . . . . .
S1 S 0.71622(9) 0.21912(8) 0.58636(6) 0.0552(3) Uani 1 1 d . . . . .
S2 S 0.75317(10) 0.13874(10) 0.63253(6) 0.0632(4) Uani 1 1 d . . . . .
S3 S 0.63341(9) 0.09601(7) 0.66965(5) 0.0468(3) Uani 1 1 d . . . . .
S4 S 0.13809(9) 0.35298(6) 0.63624(5) 0.0438(2) Uani 1 1 d . . . . .
S5 S 0.00112(9) 0.30378(8) 0.57810(6) 0.0523(3) Uani 1 1 d . . . . .
S6 S 0.02432(8) 0.22029(7) 0.52848(5) 0.0444(2) Uani 1 1 d . . . . .
O1 O 0.6485(3) 0.33313(19) 0.54153(15) 0.0542(8) Uani 1 1 d . . . . .
O2 O 0.3431(3) 0.41359(17) 0.71565(14) 0.0517(8) Uani 1 1 d . . . . .
O3 O 0.4502(2) 0.04526(15) 0.70409(12) 0.0380(6) Uani 1 1 d . . . . .
O4 O 0.0892(2) 0.11042(15) 0.47908(11) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.5064(2) 0.24470(19) 0.55742(14) 0.0355(7) Uani 1 1 d . . . . .
N2 N 0.4761(2) 0.35014(18) 0.62474(14) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.3197(2) 0.29539(17) 0.67198(13) 0.0293(6) Uani 1 1 d . . . . .
N4 N 0.4601(2) 0.16124(17) 0.67507(13) 0.0294(6) Uani 1 1 d . . . . .
N5 N 0.2861(2) 0.10111(16) 0.59496(12) 0.0253(6) Uani 1 1 d . . . . .
N6 N 0.2346(2) 0.20210(16) 0.53356(12) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.6083(3) 0.1673(3) 0.53048(19) 0.0431(10) Uani 1 1 d . . . . .
C2 C 0.6125(4) 0.1084(3) 0.4945(2) 0.0537(12) Uani 1 1 d . . . . .
H2 H 0.674832 0.097598 0.498890 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5288(4) 0.0655(3) 0.4528(2) 0.0581(13) Uani 1 1 d . . . . .
H3 H 0.532789 0.025418 0.428650 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4389(4) 0.0820(3) 0.4469(2) 0.0523(12) Uani 1 1 d . . . . .
H4 H 0.379971 0.052582 0.418667 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4336(3) 0.1409(3) 0.48167(19) 0.0423(9) Uani 1 1 d . . . . .
H5 H 0.371020 0.151369 0.476897 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5191(3) 0.1856(2) 0.52392(17) 0.0362(8) Uani 1 1 d . . . . .
C7 C 0.5730(3) 0.3124(2) 0.56344(18) 0.0395(9) Uani 1 1 d . . . . .
C8 C 0.5536(3) 0.3717(2) 0.59953(19) 0.0414(9) Uani 1 1 d . . . . .
C9 C 0.6127(4) 0.4460(3) 0.6067(2) 0.0610(14) Uani 1 1 d . . . . .
H9 H 0.667504 0.461452 0.588532 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5904(5) 0.4972(3) 0.6406(3) 0.0655(16) Uani 1 1 d . . . . .
H10 H 0.630548 0.548329 0.646312 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5095(4) 0.4744(3) 0.6664(2) 0.0533(12) Uani 1 1 d . . . . .
H11 H 0.492962 0.509133 0.689662 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4534(3) 0.3987(2) 0.65706(17) 0.0363(8) Uani 1 1 d . . . . .
C13 C 0.3644(3) 0.3683(2) 0.68413(16) 0.0349(8) Uani 1 1 d . . . . .
C14 C 0.2361(3) 0.2642(2) 0.69536(15) 0.0307(7) Uani 1 1 d . . . . .
C15 C 0.2404(3) 0.2098(3) 0.73147(18) 0.0461(10) Uani 1 1 d . . . . .
H15 H 0.298096 0.192870 0.738140 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1620(4) 0.1799(3) 0.7580(2) 0.0590(14) Uani 1 1 d . . . . .
H16 H 0.167433 0.144286 0.783829 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0758(4) 0.2022(3) 0.7465(2) 0.0582(14) Uani 1 1 d . . . . .
H17 H 0.022243 0.181925 0.764743 0.070 Uiso 1 1 calc R U . . .
C18 C 0.0674(4) 0.2530(3) 0.7092(2) 0.0508(11) Uani 1 1 d . . . . .
H18 H 0.007263 0.267025 0.700895 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1470(3) 0.2847(2) 0.68327(17) 0.0383(9) Uani 1 1 d . . . . .
C20 C 0.1182(3) 0.2728(2) 0.49535(17) 0.0385(9) Uani 1 1 d . . . . .
C21 C 0.1028(4) 0.3291(3) 0.4634(2) 0.0555(12) Uani 1 1 d . . . . .
H21 H 0.038144 0.336773 0.456048 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1800(5) 0.3744(3) 0.4421(2) 0.0625(14) Uani 1 1 d . . . . .
H22 H 0.167934 0.412151 0.419842 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2740(4) 0.3643(3) 0.4534(2) 0.0519(12) Uani 1 1 d . . . . .
H23 H 0.327985 0.396443 0.440278 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2900(3) 0.3078(2) 0.48359(17) 0.0416(9) Uani 1 1 d . . . . .
H24 H 0.355253 0.301175 0.490810 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2121(3) 0.2596(2) 0.50411(15) 0.0322(8) Uani 1 1 d . . . . .
C26 C 0.1700(3) 0.1332(2) 0.51861(14) 0.0262(7) Uani 1 1 d . . . . .
C27 C 0.2011(3) 0.07580(19) 0.55267(14) 0.0249(6) Uani 1 1 d . . . . .
C28 C 0.1450(3) 0.0007(2) 0.54114(16) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.083751 -0.016548 0.511598 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1799(3) -0.0488(2) 0.57347(17) 0.0349(8) Uani 1 1 d . . . . .
H29 H 0.143214 -0.100698 0.565941 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2695(3) -0.0217(2) 0.61732(17) 0.0323(8) Uani 1 1 d . . . . .
H30 H 0.294615 -0.054655 0.640082 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3207(3) 0.05432(19) 0.62672(14) 0.0257(7) Uani 1 1 d . . . . .
C32 C 0.4191(3) 0.0885(2) 0.67282(15) 0.0293(7) Uani 1 1 d . . . . .
C33 C 0.5550(3) 0.1975(2) 0.71390(15) 0.0315(8) Uani 1 1 d . . . . .
C34 C 0.5645(3) 0.2619(2) 0.74927(17) 0.0396(9) Uani 1 1 d . . . . .
H34 H 0.507828 0.279762 0.746073 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6554(4) 0.3004(3) 0.7890(2) 0.0532(12) Uani 1 1 d . . . . .
H35 H 0.660397 0.344103 0.812556 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7383(4) 0.2751(3) 0.7942(2) 0.0605(14) Uani 1 1 d . . . . .
H36 H 0.799635 0.300085 0.822435 0.073 Uiso 1 1 calc R U . . .
C37 C 0.7318(4) 0.2133(3) 0.7582(2) 0.0553(13) Uani 1 1 d . . . . .
H37 H 0.789963 0.197358 0.760877 0.066 Uiso 1 1 calc R U . . .
C38 C 0.6408(3) 0.1735(2) 0.71772(17) 0.0385(9) Uani 1 1 d . . . . .
Cd2 Cd 0.73670(2) 0.76143(2) 0.89792(2) 0.02801(7) Uani 1 1 d . . . . .
S7 S 1.09312(10) 0.82019(12) 0.89670(6) 0.0788(5) Uani 1 1 d . . . . .
S9 S 1.01532(13) 0.67199(14) 0.96135(8) 0.0893(6) Uani 1 1 d . . . . .
S10 S 0.46010(8) 0.83440(6) 0.92649(5) 0.0392(2) Uani 1 1 d . . . . .
S11 S 0.33565(8) 0.78432(7) 0.85964(5) 0.0420(2) Uani 1 1 d . . . . .
S12 S 0.38083(8) 0.71901(6) 0.80620(5) 0.0396(2) Uani 1 1 d . . . . .
O6 O 0.9975(2) 0.9217(2) 0.84727(13) 0.0538(9) Uani 1 1 d . . . . .
O7 O 0.6637(2) 0.89986(17) 1.02902(13) 0.0450(7) Uani 1 1 d . . . . .
O8 O 0.8215(3) 0.5831(2) 0.99087(16) 0.0675(11) Uani 1 1 d . . . . .
O9 O 0.4852(3) 0.63392(16) 0.74722(13) 0.0487(8) Uani 1 1 d . . . . .
N9 N 0.6559(2) 0.80041(18) 0.96476(13) 0.0310(6) Uani 1 1 d . . . . .
N10 N 0.8117(2) 0.88766(18) 0.92951(12) 0.0317(7) Uani 1 1 d . . . . .
N11 N 0.8718(2) 0.8135(2) 0.85351(14) 0.0358(7) Uani 1 1 d . . . . .
N12 N 0.8188(3) 0.6992(2) 0.96618(14) 0.0396(8) Uani 1 1 d . . . . .
N13 N 0.6661(2) 0.63336(18) 0.87439(13) 0.0323(7) Uani 1 1 d . . . . .
N14 N 0.6025(2) 0.73122(17) 0.81320(12) 0.0277(6) Uani 1 1 d . . . . .
C57 C 1.0079(4) 0.7685(3) 0.8312(2) 0.0569(13) Uani 1 1 d . . . . .
C58 C 1.0397(5) 0.7262(4) 0.7944(3) 0.0766(19) Uani 1 1 d . . . . .
H58 H 1.108157 0.725729 0.803555 0.092 Uiso 1 1 calc R U . . .
C59 C 0.9731(5) 0.6851(4) 0.7451(3) 0.0744(18) Uani 1 1 d . . . . .
H59 H 0.996168 0.657076 0.719901 0.089 Uiso 1 1 calc R U . . .
C60 C 0.8729(5) 0.6839(3) 0.7315(2) 0.0638(14) Uani 1 1 d . . . . .
H60 H 0.826716 0.654296 0.697595 0.077 Uiso 1 1 calc R U . . .
C61 C 0.8401(4) 0.7264(3) 0.7679(2) 0.0482(11) Uani 1 1 d . . . . .
H61 H 0.771152 0.725729 0.758576 0.058 Uiso 1 1 calc R U . . .
C62 C 0.9065(3) 0.7696(3) 0.81750(18) 0.0442(10) Uani 1 1 d . . . . .
C63 C 0.9229(3) 0.8854(3) 0.86628(16) 0.0379(9) Uani 1 1 d . . . . .
C64 C 0.8877(3) 0.9278(2) 0.90852(15) 0.0357(8) Uani 1 1 d . . . . .
C65 C 0.9336(3) 1.0035(2) 0.92592(17) 0.0423(10) Uani 1 1 d . . . . .
H65 H 0.986570 1.031499 0.909900 0.051 Uiso 1 1 calc R U . . .
C66 C 0.9008(3) 1.0376(2) 0.96713(18) 0.0444(10) Uani 1 1 d . . . . .
H66 H 0.931534 1.089481 0.980162 0.053 Uiso 1 1 calc R U . . .
C67 C 0.8228(3) 0.9956(2) 0.98927(17) 0.0394(9) Uani 1 1 d . . . . .
H67 H 0.799774 1.017915 1.017963 0.047 Uiso 1 1 calc R U . . .
C68 C 0.7789(3) 0.9203(2) 0.96878(15) 0.0326(8) Uani 1 1 d . . . . .
C69 C 0.6917(3) 0.8701(2) 0.99000(16) 0.0333(8) Uani 1 1 d . . . . .
C70 C 0.5723(3) 0.7529(2) 0.98157(15) 0.0295(7) Uani 1 1 d . . . . .
C71 C 0.5830(3) 0.6943(3) 1.0121(2) 0.0432(10) Uani 1 1 d . . . . .
H71 H 0.646788 0.685437 1.020531 0.052 Uiso 1 1 calc R U . . .
C72 C 0.5028(4) 0.6491(3) 1.0304(2) 0.0533(12) Uani 1 1 d . . . . .
H72 H 0.512352 0.610148 1.051929 0.064 Uiso 1 1 calc R U . . .
C73 C 0.4082(3) 0.6597(3) 1.0176(2) 0.0498(11) Uani 1 1 d . . . . .
H73 H 0.353409 0.628637 1.030752 0.060 Uiso 1 1 calc R U . . .
C74 C 0.3941(3) 0.7153(2) 0.98597(18) 0.0383(9) Uani 1 1 d . . . . .
H74 H 0.329292 0.722491 0.976688 0.046 Uiso 1 1 calc R U . . .
C75 C 0.4756(3) 0.7615(2) 0.96729(16) 0.0308(7) Uani 1 1 d . . . . .
C76 C 0.4667(3) 0.7850(2) 0.77573(16) 0.0315(7) Uani 1 1 d . . . . .
C77 C 0.4338(3) 0.8376(2) 0.74488(17) 0.0384(9) Uani 1 1 d . . . . .
H77 H 0.365531 0.837681 0.740276 0.046 Uiso 1 1 calc R U . . .
C78 C 0.5001(4) 0.8893(2) 0.72115(18) 0.0423(10) Uani 1 1 d . . . . .
H78 H 0.477488 0.924142 0.699436 0.051 Uiso 1 1 calc R U . . .
C79 C 0.5993(4) 0.8896(2) 0.7295(2) 0.0451(10) Uani 1 1 d . . . . .
H79 H 0.645752 0.925665 0.714068 0.054 Uiso 1 1 calc R U . . .
C80 C 0.6327(3) 0.8375(2) 0.76026(18) 0.0362(8) Uani 1 1 d . . . . .
H80 H 0.701736 0.838889 0.765641 0.043 Uiso 1 1 calc R U . . .
C81 C 0.5665(3) 0.7834(2) 0.78322(15) 0.0282(7) Uani 1 1 d . . . . .
C82 C 0.5545(3) 0.6603(2) 0.79219(15) 0.0319(8) Uani 1 1 d . . . . .
C83 C 0.5896(3) 0.6052(2) 0.82793(16) 0.0333(8) Uani 1 1 d . . . . .
C84 C 0.5417(4) 0.5289(2) 0.8143(2) 0.0455(10) Uani 1 1 d . . . . .
H84 H 0.486727 0.509179 0.781273 0.055 Uiso 1 1 calc R U . . .
C85 C 0.5756(4) 0.4820(3) 0.8499(2) 0.0555(12) Uani 1 1 d . . . . .
H85 H 0.544081 0.429440 0.841504 0.067 Uiso 1 1 calc R U . . .
C86 C 0.6555(4) 0.5120(3) 0.8976(2) 0.0549(12) Uani 1 1 d . . . . .
H86 H 0.680098 0.480629 0.922359 0.066 Uiso 1 1 calc R U . . .
C87 C 0.6991(3) 0.5886(2) 0.90878(18) 0.0399(9) Uani 1 1 d . . . . .
C88 C 0.7876(3) 0.6254(3) 0.95994(19) 0.0459(11) Uani 1 1 d . . . . .
C89 C 0.9018(3) 0.7358(3) 1.01340(18) 0.0444(10) Uani 1 1 d . . . . .
C90 C 0.8895(3) 0.7823(3) 1.05599(18) 0.0451(10) Uani 1 1 d . . . . .
H90 H 0.825555 0.790363 1.052371 0.054 Uiso 1 1 calc R U . . .
C91 C 0.9685(4) 0.8176(3) 1.1041(2) 0.0571(13) Uani 1 1 d . . . . .
H91 H 0.958377 0.849214 1.133036 0.069 Uiso 1 1 calc R U . . .
C92 C 1.0619(4) 0.8060(4) 1.1092(2) 0.0721(18) Uani 1 1 d . . . . .
H92 H 1.115324 0.827935 1.142640 0.086 Uiso 1 1 calc R U . . .
C93 C 1.0775(4) 0.7635(4) 1.0664(3) 0.078(2) Uani 1 1 d . . . . .
H93 H 1.142750 0.757636 1.069645 0.094 Uiso 1 1 calc R U . . .
C94 C 0.9985(4) 0.7281(4) 1.0177(2) 0.0594(14) Uani 1 1 d . . . . .
S8A S 1.1474(3) 0.7554(2) 0.94295(19) 0.0540(9) Uani 0.5 1 d . . P A 1
S8B S 1.1293(3) 0.7177(3) 0.9311(2) 0.0716(13) Uani 0.5 1 d . . P A 2
O5 O 0.2988(5) 0.5365(3) 0.7245(3) 0.0464(14) Uani 0.5 1 d G . P . .
H5A H 0.351777 0.576162 0.729102 0.070 Uiso 0.5 1 d G U P . .
O10 O 0.1606(3) 0.0564(2) 0.86501(15) 0.0593(9) Uani 1 1 d G . . . .
H10Y H 0.207936 0.062900 0.896441 0.089 Uiso 1 1 d G U . . .
H H 0.116359 0.013417 0.865517 0.089 Uiso 1 1 d G U . . .
N7 N 0.7337(4) 0.3624(3) 0.4068(2) 0.0666(13) Uani 1 1 d . . . . .
C39 C 0.7318(6) 0.4265(4) 0.4463(4) 0.097(2) Uani 1 1 d . . . . .
H39A H 0.695715 0.405740 0.475718 0.116 Uiso 1 1 calc R U . . .
H39B H 0.802946 0.455080 0.466712 0.116 Uiso 1 1 calc R U . . .
C40 C 0.6844(10) 0.4778(7) 0.4194(6) 0.169(5) Uani 1 1 d . . . . .
H40A H 0.648105 0.456545 0.379506 0.253 Uiso 1 1 calc R U . . .
H40B H 0.736807 0.525336 0.419670 0.253 Uiso 1 1 calc R U . . .
H40C H 0.635982 0.486272 0.440610 0.253 Uiso 1 1 calc R U . . .
C41 C 0.8162(9) 0.3930(7) 0.3722(5) 0.066(3) Uani 0.5 1 d . . P . .
H41A H 0.789380 0.419531 0.341366 0.079 Uiso 0.5 1 calc R U P . .
H41B H 0.831547 0.350814 0.353940 0.079 Uiso 0.5 1 calc R U P . .
C42 C 0.9216(9) 0.4506(7) 0.4152(7) 0.080(4) Uani 0.5 1 d . . P . .
H42A H 0.979522 0.434042 0.411578 0.120 Uiso 0.5 1 calc R U P . .
H42B H 0.915279 0.451055 0.455079 0.120 Uiso 0.5 1 calc R U P . .
H42C H 0.932532 0.501102 0.404366 0.120 Uiso 0.5 1 calc R U P . .
C43 C 0.7773(5) 0.3156(4) 0.4491(3) 0.0800(19) Uani 1 1 d . . . . .
H43A H 0.734872 0.303505 0.477319 0.096 Uiso 1 1 calc R U . . .
H43B H 0.847032 0.345851 0.470665 0.096 Uiso 1 1 calc R U . . .
C44 C 0.7813(8) 0.2425(5) 0.4195(4) 0.117(3) Uani 1 1 d . . . . .
H44A H 0.810055 0.252879 0.385998 0.175 Uiso 1 1 calc R U . . .
H44B H 0.712184 0.206888 0.406882 0.175 Uiso 1 1 calc R U . . .
H44C H 0.824092 0.221319 0.446647 0.175 Uiso 1 1 calc R U . . .
C45 C 0.6423(6) 0.3235(4) 0.3667(3) 0.0356(17) Uani 0.5 1 d . . P . .
H45A H 0.654734 0.284838 0.342248 0.043 Uiso 0.5 1 calc R U P . .
H45B H 0.622339 0.358779 0.341430 0.043 Uiso 0.5 1 calc R U P . .
C46 C 0.5582(8) 0.2879(5) 0.3908(4) 0.117(3) Uani 1 1 d . . . . .
H46A H 0.507293 0.248174 0.362211 0.176 Uiso 1 1 calc R U . . .
H46B H 0.527188 0.324863 0.401696 0.176 Uiso 1 1 calc R U . . .
H46C H 0.582856 0.266384 0.425000 0.176 Uiso 1 1 calc R U . . .
N8 N 0.0734(3) 0.0518(2) 0.32220(14) 0.0416(8) Uani 1 1 d . . . . .
C49 C 0.0342(4) 0.0001(3) 0.26518(18) 0.0550(13) Uani 1 1 d . . . . .
H49A H -0.021093 -0.044271 0.269300 0.066 Uiso 1 1 calc R U . . .
H49B H 0.003985 0.026418 0.235364 0.066 Uiso 1 1 calc R U . . .
C50 C 0.1122(5) -0.0262(4) 0.2440(2) 0.0695(17) Uani 1 1 d . . . . .
H50A H 0.144052 -0.051531 0.273362 0.104 Uiso 1 1 calc R U . . .
H50B H 0.164518 0.016727 0.236376 0.104 Uiso 1 1 calc R U . . .
H50C H 0.078851 -0.061089 0.208447 0.104 Uiso 1 1 calc R U . . .
C51 C -0.0140(4) 0.0720(3) 0.3374(2) 0.0555(13) Uani 1 1 d . . . . .
H51A H 0.009184 0.098183 0.377267 0.067 Uiso 1 1 calc R U . . .
H51B H -0.069492 0.025250 0.336862 0.067 Uiso 1 1 calc R U . . .
C52 C -0.0575(5) 0.1211(4) 0.2978(3) 0.080(2) Uani 1 1 d . . . . .
H52A H -0.117459 0.127634 0.308810 0.120 Uiso 1 1 calc R U . . .
H52B H -0.077130 0.097248 0.257859 0.120 Uiso 1 1 calc R U . . .
H52C H -0.005693 0.170018 0.301470 0.120 Uiso 1 1 calc R U . . .
C53 C 0.1566(3) 0.1197(3) 0.31490(18) 0.0473(11) Uani 1 1 d . . . . .
H53A H 0.130085 0.140306 0.280117 0.057 Uiso 1 1 calc R U . . .
H53B H 0.214024 0.103596 0.308014 0.057 Uiso 1 1 calc R U . . .
C54 C 0.1975(4) 0.1817(3) 0.3653(2) 0.0582(13) Uani 1 1 d . . . . .
H54A H 0.221728 0.161755 0.400389 0.087 Uiso 1 1 calc R U . . .
H54B H 0.143090 0.201805 0.370169 0.087 Uiso 1 1 calc R U . . .
H54C H 0.254033 0.221527 0.357783 0.087 Uiso 1 1 calc R U . . .
C55 C 0.1183(3) 0.0136(3) 0.37018(17) 0.0463(10) Uani 1 1 d . . . . .
H55A H 0.177722 0.002641 0.360832 0.056 Uiso 1 1 calc R U . . .
H55B H 0.143712 0.048965 0.406224 0.056 Uiso 1 1 calc R U . . .
C56 C 0.0461(4) -0.0583(3) 0.3812(2) 0.0558(12) Uani 1 1 d . . . . .
H56A H 0.082013 -0.078881 0.412423 0.084 Uiso 1 1 calc R U . . .
H56B H 0.021360 -0.094454 0.346141 0.084 Uiso 1 1 calc R U . . .
H56C H -0.011867 -0.048095 0.392140 0.084 Uiso 1 1 calc R U . . .
N15 N 0.5052(3) 0.06791(19) 0.86901(14) 0.0350(7) Uani 1 1 d . . . . .
C95 C 0.4916(4) 0.1339(2) 0.83881(18) 0.0431(10) Uani 1 1 d . . . . .
H95A H 0.559819 0.170066 0.841717 0.052 Uiso 1 1 calc R U . . .
H95B H 0.459857 0.115844 0.797450 0.052 Uiso 1 1 calc R U . . .
C96 C 0.4281(4) 0.1743(3) 0.8615(2) 0.0541(12) Uani 1 1 d . . . . .
H96A H 0.428886 0.218293 0.841758 0.081 Uiso 1 1 calc R U . . .
H96B H 0.456201 0.190059 0.902950 0.081 Uiso 1 1 calc R U . . .
H96C H 0.357827 0.140898 0.854597 0.081 Uiso 1 1 calc R U . . .
C97 C 0.5601(4) 0.0941(3) 0.93155(17) 0.0444(10) Uani 1 1 d . . . . .
H97A H 0.516540 0.115381 0.949853 0.053 Uiso 0.5 1 calc R U P B 1
H97B H 0.623151 0.135421 0.932783 0.053 Uiso 0.5 1 calc R U P B 1
H97C H 0.519225 0.117998 0.950043 0.053 Uiso 0.5 1 calc R U P C 2
H97D H 0.564263 0.049914 0.950926 0.053 Uiso 0.5 1 calc R U P C 2
C100 C 0.5642(4) 0.0322(3) 0.8376(2) 0.0570(14) Uani 1 1 d . . . . .
H100 H 0.572733 0.046667 0.801224 0.068 Uiso 0.503(6) 1 calc R U P D 1
H10M H 0.528675 -0.012426 0.811684 0.068 Uiso 0.497(6) 1 calc R U P D 2
C103 C 0.4019(3) 0.0113(3) 0.8680(2) 0.0491(11) Uani 1 1 d . . . . .
H10N H 0.413838 -0.032708 0.884872 0.059 Uiso 1 1 calc R U . . .
H10O H 0.368474 0.033984 0.892960 0.059 Uiso 1 1 calc R U . . .
C104 C 0.3295(4) -0.0152(3) 0.8091(3) 0.0631(14) Uani 1 1 d . . . . .
H10P H 0.363053 -0.035188 0.783166 0.095 Uiso 1 1 calc R U . . .
H10Q H 0.310354 0.026756 0.793758 0.095 Uiso 1 1 calc R U . . .
H10R H 0.268317 -0.054442 0.812274 0.095 Uiso 1 1 calc R U . . .
C99 C 0.5899(9) 0.0384(6) 0.9687(5) 0.059(3) Uiso 0.5 1 d . . P E 1
H99A H 0.622391 0.009711 0.948304 0.089 Uiso 0.5 1 calc R U P E 1
H99B H 0.528786 0.004319 0.977012 0.089 Uiso 0.5 1 calc R U P E 1
H99C H 0.637652 0.065121 1.004929 0.089 Uiso 0.5 1 calc R U P E 1
C102 C 0.6056(8) -0.0197(6) 0.8588(4) 0.054(2) Uiso 0.503(6) 1 d . . P D 1
H10S H 0.651422 -0.028117 0.835616 0.080 Uiso 0.503(6) 1 calc R U P D 1
H10T H 0.551156 -0.066631 0.857233 0.080 Uiso 0.503(6) 1 calc R U P D 1
H10U H 0.644100 -0.001896 0.898786 0.080 Uiso 0.503(6) 1 calc R U P D 1
C98 C 0.6642(8) 0.1473(6) 0.9410(5) 0.056(2) Uiso 0.5 1 d . . P E 2
H98A H 0.694698 0.161141 0.982384 0.084 Uiso 0.5 1 calc R U P E 2
H98B H 0.660975 0.192143 0.923207 0.084 Uiso 0.5 1 calc R U P E 2
H98C H 0.705981 0.123910 0.923513 0.084 Uiso 0.5 1 calc R U P E 2
C101 C 0.6693(7) 0.0628(6) 0.8453(4) 0.051(2) Uiso 0.497(6) 1 d . . P D 2
H10V H 0.703370 0.062903 0.885468 0.077 Uiso 0.497(6) 1 calc R U P D 2
H10W H 0.685767 0.114079 0.835974 0.077 Uiso 0.497(6) 1 calc R U P D 2
H10X H 0.692753 0.032767 0.819915 0.077 Uiso 0.497(6) 1 calc R U P D 2
N16 N 0.1949(4) 0.4612(3) 0.8516(2) 0.0698(13) Uani 1 1 d . U . . .
C107 C 0.2660(12) 0.5159(9) 0.8977(7) 0.091(4) Uani 0.503(6) 1 d . U P D 1
H10A H 0.278899 0.491764 0.932771 0.109 Uiso 0.503(6) 1 calc R U P D 1
H10B H 0.236070 0.555169 0.906324 0.109 Uiso 0.503(6) 1 calc R U P D 1
C108 C 0.3710(13) 0.5531(8) 0.8807(7) 0.076(4) Uani 0.503(6) 1 d . U P D 1
H10C H 0.358028 0.575713 0.845329 0.114 Uiso 0.503(6) 1 calc R U P D 1
H10D H 0.402804 0.514803 0.874559 0.114 Uiso 0.503(6) 1 calc R U P D 1
H10E H 0.416831 0.591773 0.911949 0.114 Uiso 0.503(6) 1 calc R U P D 1
C114 C 0.1481(18) 0.5008(13) 0.7988(11) 0.143(5) Uani 0.503(6) 1 d . U P D 1
H11A H 0.199189 0.512787 0.775466 0.172 Uiso 0.503(6) 1 calc R U P D 1
H11B H 0.087797 0.461362 0.774629 0.172 Uiso 0.503(6) 1 calc R U P D 1
C115 C 0.122(2) 0.5559(17) 0.8036(15) 0.200(8) Uani 0.503(6) 1 d . U P D 1
H11C H 0.155639 0.584257 0.841852 0.300 Uiso 0.503(6) 1 calc R U P D 1
H11D H 0.047624 0.540630 0.798760 0.300 Uiso 0.503(6) 1 calc R U P D 1
H11E H 0.140408 0.587212 0.774055 0.300 Uiso 0.503(6) 1 calc R U P D 1
C118 C 0.2253(10) 0.4084(6) 0.8238(5) 0.063(3) Uani 0.503(6) 1 d . U P D 1
H11F H 0.278412 0.433814 0.804180 0.076 Uiso 0.503(6) 1 calc R U P D 1
H11G H 0.166435 0.374892 0.794139 0.076 Uiso 0.503(6) 1 calc R U P D 1
C119 C 0.267(2) 0.3631(17) 0.8661(12) 0.109(7) Uani 0.5 1 d . U P D 1
H11H H 0.210862 0.330122 0.879599 0.164 Uiso 0.5 1 calc R U P D 1
H11I H 0.316851 0.396623 0.898924 0.164 Uiso 0.5 1 calc R U P D 1
H11J H 0.299579 0.332899 0.847362 0.164 Uiso 0.5 1 calc R U P D 1
C123 C 0.0972(13) 0.4258(9) 0.8762(7) 0.095(3) Uani 0.503(6) 1 d . U P D 1
H12A H 0.120337 0.409016 0.913539 0.114 Uiso 0.503(6) 1 calc R U P D 1
H12B H 0.068148 0.465848 0.884011 0.114 Uiso 0.503(6) 1 calc R U P D 1
C124 C 0.0202(17) 0.3668(13) 0.8420(9) 0.126(6) Uani 0.5 1 d . U P D 1
H12C H 0.049154 0.329886 0.828420 0.189 Uiso 0.5 1 calc R U P D 1
H12D H -0.014886 0.384847 0.808809 0.189 Uiso 0.5 1 calc R U P D 1
H12E H -0.028459 0.343500 0.864271 0.189 Uiso 0.5 1 calc R U P D 1
C105 C 0.3013(14) 0.5103(11) 0.8471(9) 0.114(5) Uani 0.497(6) 1 d . U P D 2
H10F H 0.296406 0.557026 0.832023 0.137 Uiso 0.497(6) 1 calc R U P D 2
H10G H 0.327033 0.483353 0.820291 0.137 Uiso 0.497(6) 1 calc R U P D 2
C106 C 0.381(2) 0.5304(16) 0.9124(12) 0.153(7) Uani 0.497(6) 1 d . U P D 2
H10H H 0.372131 0.485216 0.931363 0.229 Uiso 0.497(6) 1 calc R U P D 2
H10I H 0.366892 0.568653 0.935491 0.229 Uiso 0.497(6) 1 calc R U P D 2
H10J H 0.451615 0.549134 0.908555 0.229 Uiso 0.497(6) 1 calc R U P D 2
C109 C 0.1577(17) 0.4965(11) 0.8926(8) 0.109(4) Uani 0.497(6) 1 d . U P D 2
H10K H 0.205082 0.505065 0.931114 0.130 Uiso 0.497(6) 1 calc R U P D 2
H10L H 0.090354 0.463242 0.895024 0.130 Uiso 0.497(6) 1 calc R U P D 2
C110 C 0.1485(17) 0.5663(11) 0.8765(10) 0.130(6) Uani 0.497(6) 1 d . U P D 2
H11K H 0.086592 0.557146 0.845785 0.194 Uiso 0.497(6) 1 calc R U P D 2
H11L H 0.208106 0.592985 0.862841 0.194 Uiso 0.497(6) 1 calc R U P D 2
H11M H 0.144462 0.596630 0.910003 0.194 Uiso 0.497(6) 1 calc R U P D 2
C116 C 0.2193(17) 0.3904(10) 0.8773(8) 0.104(4) Uani 0.497(6) 1 d . U P D 2
H11N H 0.260788 0.407382 0.917386 0.125 Uiso 0.497(6) 1 calc R U P D 2
H11O H 0.153891 0.353959 0.879341 0.125 Uiso 0.497(6) 1 calc R U P D 2
C117 C 0.274(2) 0.3491(13) 0.8462(7) 0.070(5) Uani 0.5 1 d . U P D 2
H11P H 0.347272 0.376753 0.856150 0.105 Uiso 0.5 1 calc R U P D 2
H11Q H 0.247075 0.344772 0.804534 0.105 Uiso 0.5 1 calc R U P D 2
H11R H 0.263461 0.299077 0.857883 0.105 Uiso 0.5 1 calc R U P D 2
C120 C 0.1357(14) 0.4343(11) 0.7945(8) 0.104(4) Uani 0.5 1 d . U P D 2
H12F H 0.170915 0.408989 0.772539 0.125 Uiso 0.5 1 calc R U P D 2
H12G H 0.121965 0.475602 0.774270 0.125 Uiso 0.5 1 calc R U P D 2
C122 C 0.026(2) 0.3733(15) 0.8026(12) 0.154(6) Uani 0.5 1 d . U P D 2
H12H H 0.004424 0.394431 0.833957 0.231 Uiso 0.5 1 calc R U P D 2
H12I H 0.038101 0.326313 0.811896 0.231 Uiso 0.5 1 calc R U P D 2
H12J H -0.026571 0.363691 0.766780 0.231 Uiso 0.5 1 calc R U P D 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
Cd1 N1 2.367(3) . ?
Cd1 N2 2.303(3) . ?
Cd1 N3 2.370(3) . ?
Cd1 N4 2.352(3) . ?
Cd1 N5 2.300(3) . ?
Cd1 N6 2.349(3) . ?
S1 S2 2.058(2) . ?
S1 C1 1.780(5) . ?
S2 S3 2.0591(19) . ?
S3 C38 1.774(4) . ?
S4 S5 2.0467(17) . ?
S4 C19 1.779(4) . ?
S5 S6 2.0671(17) . ?
S6 C20 1.774(5) . ?
O1 C7 1.261(5) . ?
O2 C13 1.254(5) . ?
O3 C32 1.252(4) . ?
O4 C26 1.261(4) . ?
N1 C6 1.416(5) . ?
N1 C7 1.323(5) . ?
N2 C8 1.336(5) . ?
N2 C12 1.321(5) . ?
N3 C13 1.320(5) . ?
N3 C14 1.405(4) . ?
N4 C32 1.318(5) . ?
N4 C33 1.408(4) . ?
N5 C27 1.336(4) . ?
N5 C31 1.335(4) . ?
N6 C25 1.409(5) . ?
N6 C26 1.327(4) . ?
C1 C2 1.392(7) . ?
C1 C6 1.386(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(6) . ?
C7 C8 1.501(6) . ?
C8 C9 1.385(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(6) . ?
C12 C13 1.517(5) . ?
C14 C15 1.389(6) . ?
C14 C19 1.405(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(6) . ?
C20 C21 1.391(6) . ?
C20 C25 1.399(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(5) . ?
C26 C27 1.508(5) . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(5) . ?
C31 C32 1.517(5) . ?
C33 C34 1.398(6) . ?
C33 C38 1.405(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(6) . ?
Cd2 N9 2.360(3) . ?
Cd2 N10 2.310(3) . ?
Cd2 N11 2.376(3) . ?
Cd2 N12 2.375(3) . ?
Cd2 N13 2.312(3) . ?
Cd2 N14 2.373(3) . ?
S7 C57 1.786(6) . ?
S7 S8A 1.918(4) . ?
S7 S8B 2.302(6) . ?
S9 C94 1.768(6) . ?
S9 S8A 2.206(5) . ?
S9 S8B 1.905(5) . ?
S10 S11 2.0475(15) . ?
S10 C75 1.776(4) . ?
S11 S12 2.0525(16) . ?
S12 C76 1.776(4) . ?
O6 C63 1.268(5) . ?
O7 C69 1.256(5) . ?
O8 C88 1.252(5) . ?
O9 C82 1.251(4) . ?
N9 C69 1.319(5) . ?
N9 C70 1.410(5) . ?
N10 C64 1.334(5) . ?
N10 C68 1.331(5) . ?
N11 C62 1.420(6) . ?
N11 C63 1.318(6) . ?
N12 C88 1.322(6) . ?
N12 C89 1.413(5) . ?
N13 C83 1.330(5) . ?
N13 C87 1.330(5) . ?
N14 C81 1.406(4) . ?
N14 C82 1.323(5) . ?
C57 C58 1.386(8) . ?
C57 C62 1.410(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(6) . ?
C63 C64 1.509(6) . ?
C64 C65 1.381(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(6) . ?
C68 C69 1.521(5) . ?
C70 C71 1.391(5) . ?
C70 C75 1.400(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.376(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.369(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.401(5) . ?
C76 C77 1.404(5) . ?
C76 C81 1.396(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.374(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.399(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.395(5) . ?
C82 C83 1.516(5) . ?
C83 C84 1.384(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.383(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.378(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.379(7) . ?
C87 C88 1.511(6) . ?
C89 C90 1.381(7) . ?
C89 C94 1.404(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.393(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.386(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.362(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.403(8) . ?
O5 H5A 0.8702 . ?
O10 H10Y 0.8696 . ?
O10 H 0.8701 . ?
N7 C39 1.504(9) . ?
N7 C41 1.568(10) . ?
N7 C43 1.535(8) . ?
N7 C45 1.399(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.445(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.648(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.539(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.439(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N8 C49 1.526(6) . ?
N8 C51 1.506(6) . ?
N8 C53 1.512(6) . ?
N8 C55 1.520(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.505(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.515(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.515(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N15 C95 1.520(5) . ?
N15 C97 1.511(5) . ?
N15 C100 1.506(5) . ?
N15 C103 1.529(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.503(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 H97C 0.9900 . ?
C97 H97D 0.9900 . ?
C97 C99 1.515(11) . ?
C97 C98 1.479(11) . ?
C100 H100 0.9500 . ?
C100 H10M 0.9500 . ?
C100 C102 1.357(11) . ?
C100 C101 1.394(11) . ?
C103 H10N 0.9900 . ?
C103 H10O 0.9900 . ?
C103 C104 1.512(7) . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C104 H10R 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C102 H10S 0.9800 . ?
C102 H10T 0.9800 . ?
C102 H10U 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C101 H10V 0.9800 . ?
C101 H10W 0.9800 . ?
C101 H10X 0.9800 . ?
N16 C107 1.440(15) . ?
N16 C114 1.630(19) . ?
N16 C118 1.390(11) . ?
N16 C123 1.599(15) . ?
N16 C105 1.547(19) . ?
N16 C109 1.429(16) . ?
N16 C116 1.604(17) . ?
N16 C120 1.418(18) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.60(2) . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C114 C115 1.21(3) . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C118 H11F 0.9900 . ?
C118 H11G 0.9900 . ?
C118 C119 1.50(3) . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C123 C124 1.38(2) . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 C106 1.67(3) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C109 C110 1.43(2) . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C110 H11M 0.9800 . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 C117 1.52(2) . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C120 H12F 0.9900 . ?
C120 H12G 0.9900 . ?
C120 C122 1.69(3) . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?

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 Cd1 N3 139.69(11) . . ?
N2 Cd1 N1 70.12(12) . . ?
N2 Cd1 N3 69.58(11) . . ?
N2 Cd1 N4 109.37(11) . . ?
N2 Cd1 N6 111.03(11) . . ?
N4 Cd1 N1 92.35(11) . . ?
N4 Cd1 N3 101.46(11) . . ?
N5 Cd1 N1 108.66(11) . . ?
N5 Cd1 N2 178.64(11) . . ?
N5 Cd1 N3 111.65(10) . . ?
N5 Cd1 N4 69.91(10) . . ?
N5 Cd1 N6 69.66(10) . . ?
N6 Cd1 N1 99.52(11) . . ?
N6 Cd1 N3 94.05(10) . . ?
N6 Cd1 N4 139.56(10) . . ?
C1 S1 S2 103.85(17) . . ?
S1 S2 S3 105.34(7) . . ?
C38 S3 S2 102.75(16) . . ?
C19 S4 S5 103.73(15) . . ?
S4 S5 S6 104.78(7) . . ?
C20 S6 S5 101.53(15) . . ?
C6 N1 Cd1 122.7(2) . . ?
C7 N1 Cd1 118.1(3) . . ?
C7 N1 C6 119.0(3) . . ?
C8 N2 Cd1 118.8(3) . . ?
C12 N2 Cd1 119.8(2) . . ?
C12 N2 C8 121.4(3) . . ?
C13 N3 Cd1 119.0(2) . . ?
C13 N3 C14 117.0(3) . . ?
C14 N3 Cd1 124.0(2) . . ?
C32 N4 Cd1 119.4(2) . . ?
C32 N4 C33 118.9(3) . . ?
C33 N4 Cd1 121.6(2) . . ?
C27 N5 Cd1 119.7(2) . . ?
C31 N5 Cd1 119.3(2) . . ?
C31 N5 C27 120.9(3) . . ?
C25 N6 Cd1 121.8(2) . . ?
C26 N6 Cd1 119.5(2) . . ?
C26 N6 C25 118.6(3) . . ?
C2 C1 S1 120.7(4) . . ?
C6 C1 S1 119.0(3) . . ?
C6 C1 C2 120.3(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 N1 125.2(4) . . ?
C1 C6 C5 117.6(4) . . ?
C5 C6 N1 117.2(4) . . ?
O1 C7 N1 128.0(4) . . ?
O1 C7 C8 116.6(4) . . ?
N1 C7 C8 115.4(3) . . ?
N2 C8 C7 117.4(4) . . ?
N2 C8 C9 120.6(4) . . ?
C9 C8 C7 122.0(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.7(5) . . ?
C12 C11 H11 121.2 . . ?
N2 C12 C11 121.4(4) . . ?
N2 C12 C13 117.2(3) . . ?
C11 C12 C13 121.5(4) . . ?
O2 C13 N3 127.7(4) . . ?
O2 C13 C12 117.8(3) . . ?
N3 C13 C12 114.5(3) . . ?
C15 C14 N3 118.9(4) . . ?
C15 C14 C19 118.1(4) . . ?
C19 C14 N3 122.9(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 S4 119.3(3) . . ?
C18 C19 S4 120.6(4) . . ?
C18 C19 C14 120.2(4) . . ?
C21 C20 S6 121.7(4) . . ?
C21 C20 C25 119.3(4) . . ?
C25 C20 S6 119.0(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 N6 124.1(3) . . ?
C20 C25 C24 118.2(4) . . ?
C24 C25 N6 117.7(4) . . ?
O4 C26 N6 128.1(3) . . ?
O4 C26 C27 117.4(3) . . ?
N6 C26 C27 114.5(3) . . ?
N5 C27 C26 116.5(3) . . ?
N5 C27 C28 121.3(3) . . ?
C28 C27 C26 122.2(3) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 H30 120.8 . . ?
N5 C31 C30 121.3(3) . . ?
N5 C31 C32 116.8(3) . . ?
C30 C31 C32 122.0(3) . . ?
O3 C32 N4 128.4(3) . . ?
O3 C32 C31 117.1(3) . . ?
N4 C32 C31 114.5(3) . . ?
C34 C33 N4 117.9(4) . . ?
C34 C33 C38 118.6(4) . . ?
C38 C33 N4 123.5(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(5) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 S3 119.5(3) . . ?
C37 C38 S3 121.4(4) . . ?
C37 C38 C33 119.1(4) . . ?
N9 Cd2 N11 138.82(12) . . ?
N9 Cd2 N12 91.91(11) . . ?
N9 Cd2 N14 100.10(11) . . ?
N10 Cd2 N9 69.59(11) . . ?
N10 Cd2 N11 69.23(12) . . ?
N10 Cd2 N12 106.16(12) . . ?
N10 Cd2 N13 175.08(11) . . ?
N10 Cd2 N14 114.92(11) . . ?
N12 Cd2 N11 99.42(12) . . ?
N13 Cd2 N9 108.06(11) . . ?
N13 Cd2 N11 113.01(12) . . ?
N13 Cd2 N12 69.35(12) . . ?
N13 Cd2 N14 69.53(11) . . ?
N14 Cd2 N11 96.88(10) . . ?
N14 Cd2 N12 138.87(12) . . ?
C57 S7 S8A 110.4(3) . . ?
C57 S7 S8B 94.3(2) . . ?
C94 S9 S8A 97.5(2) . . ?
C94 S9 S8B 115.0(3) . . ?
C75 S10 S11 104.99(13) . . ?
S10 S11 S12 106.27(6) . . ?
C76 S12 S11 103.60(13) . . ?
C69 N9 Cd2 119.3(2) . . ?
C69 N9 C70 116.6(3) . . ?
C70 N9 Cd2 124.1(2) . . ?
C64 N10 Cd2 120.1(3) . . ?
C68 N10 Cd2 119.8(2) . . ?
C68 N10 C64 120.1(3) . . ?
C62 N11 Cd2 122.9(3) . . ?
C63 N11 Cd2 119.0(3) . . ?
C63 N11 C62 117.8(3) . . ?
C88 N12 Cd2 119.1(3) . . ?
C88 N12 C89 116.4(4) . . ?
C89 N12 Cd2 124.4(3) . . ?
C83 N13 Cd2 119.6(2) . . ?
C83 N13 C87 120.6(4) . . ?
C87 N13 Cd2 119.7(3) . . ?
C81 N14 Cd2 125.1(2) . . ?
C82 N14 Cd2 119.2(2) . . ?
C82 N14 C81 115.7(3) . . ?
C58 C57 S7 120.8(4) . . ?
C58 C57 C62 119.9(5) . . ?
C62 C57 S7 119.3(4) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(6) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(5) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 N11 121.4(4) . . ?
C61 C62 N11 120.0(4) . . ?
C61 C62 C57 118.6(5) . . ?
O6 C63 N11 127.1(4) . . ?
O6 C63 C64 117.6(4) . . ?
N11 C63 C64 115.3(3) . . ?
N10 C64 C63 116.3(4) . . ?
N10 C64 C65 121.7(4) . . ?
C65 C64 C63 121.9(4) . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.6(4) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.5(4) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.7(4) . . ?
C68 C67 H67 120.7 . . ?
N10 C68 C67 121.5(4) . . ?
N10 C68 C69 116.3(3) . . ?
C67 C68 C69 122.2(4) . . ?
O7 C69 N9 128.6(4) . . ?
O7 C69 C68 116.5(3) . . ?
N9 C69 C68 114.9(3) . . ?
C71 C70 N9 120.7(3) . . ?
C71 C70 C75 117.6(3) . . ?
C75 C70 N9 121.7(3) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.2(4) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.7(4) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 119.9(4) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 S10 118.0(3) . . ?
C70 C75 C74 120.9(3) . . ?
C74 C75 S10 121.1(3) . . ?
C77 C76 S12 120.0(3) . . ?
C81 C76 S12 118.8(3) . . ?
C81 C76 C77 121.1(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.5(4) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 120.5 . . ?
C79 C78 C77 119.0(4) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 120.9(4) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.1(4) . . ?
C81 C80 H80 119.4 . . ?
C76 C81 N14 123.1(3) . . ?
C80 C81 N14 119.5(3) . . ?
C80 C81 C76 117.3(3) . . ?
O9 C82 N14 128.2(3) . . ?
O9 C82 C83 117.3(3) . . ?
N14 C82 C83 114.5(3) . . ?
N13 C83 C82 117.2(3) . . ?
N13 C83 C84 121.1(4) . . ?
C84 C83 C82 121.7(4) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 C83 118.6(4) . . ?
C85 C84 H84 120.7 . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.5(4) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 120.6 . . ?
C85 C86 C87 118.7(4) . . ?
C87 C86 H86 120.6 . . ?
N13 C87 C86 121.4(4) . . ?
N13 C87 C88 117.0(4) . . ?
C86 C87 C88 121.7(4) . . ?
O8 C88 N12 128.4(5) . . ?
O8 C88 C87 116.9(5) . . ?
N12 C88 C87 114.7(3) . . ?
C90 C89 N12 119.9(4) . . ?
C90 C89 C94 118.3(4) . . ?
C94 C89 N12 121.7(5) . . ?
C89 C90 H90 119.1 . . ?
C89 C90 C91 121.8(5) . . ?
C91 C90 H90 119.1 . . ?
C90 C91 H91 120.5 . . ?
C92 C91 C90 119.0(6) . . ?
C92 C91 H91 120.5 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.3(5) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.9(5) . . ?
C94 C93 H93 119.6 . . ?
C89 C94 S9 118.1(4) . . ?
C93 C94 S9 122.4(4) . . ?
C93 C94 C89 119.5(6) . . ?
S7 S8A S9 106.07(18) . . ?
S9 S8B S7 102.9(2) . . ?
H10Y O10 H 104.5 . . ?
C39 N7 C41 108.4(7) . . ?
C39 N7 C43 102.4(5) . . ?
C43 N7 C41 105.8(5) . . ?
C45 N7 C39 116.6(6) . . ?
C45 N7 C41 107.4(7) . . ?
C45 N7 C43 115.6(5) . . ?
N7 C39 H39A 108.3 . . ?
N7 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 N7 116.1(9) . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 C42 110.7(9) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 H43A 108.9 . . ?
N7 C43 H43B 108.9 . . ?
N7 C43 C44 113.2(6) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 H45A 108.4 . . ?
N7 C45 H45B 108.4 . . ?
N7 C45 C46 115.4(7) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 N8 C49 109.0(4) . . ?
C51 N8 C53 112.1(4) . . ?
C51 N8 C55 108.8(3) . . ?
C53 N8 C49 107.6(3) . . ?
C53 N8 C55 108.5(3) . . ?
C55 N8 C49 110.7(4) . . ?
N8 C49 H49A 108.3 . . ?
N8 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 N8 115.9(4) . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C51 H51A 108.5 . . ?
N8 C51 H51B 108.5 . . ?
N8 C51 C52 115.2(4) . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C53 H53A 108.4 . . ?
N8 C53 H53B 108.4 . . ?
N8 C53 C54 115.4(4) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 H55A 108.4 . . ?
N8 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 N8 115.6(4) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C95 N15 C103 110.8(3) . . ?
C97 N15 C95 110.0(3) . . ?
C97 N15 C103 106.9(3) . . ?
C100 N15 C95 107.3(4) . . ?
C100 N15 C97 111.8(3) . . ?
C100 N15 C103 110.0(4) . . ?
N15 C95 H95A 108.4 . . ?
N15 C95 H95B 108.4 . . ?
H95A C95 H95B 107.4 . . ?
C96 C95 N15 115.6(4) . . ?
C96 C95 H95A 108.4 . . ?
C96 C95 H95B 108.4 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N15 C97 H97A 107.6 . . ?
N15 C97 H97B 107.6 . . ?
N15 C97 H97C 108.6 . . ?
N15 C97 H97D 108.6 . . ?
N15 C97 C99 119.0(6) . . ?
H97A C97 H97B 107.0 . . ?
H97C C97 H97D 107.6 . . ?
C99 C97 H97A 107.6 . . ?
C99 C97 H97B 107.6 . . ?
C98 C97 N15 114.5(5) . . ?
C98 C97 H97C 108.6 . . ?
C98 C97 H97D 108.6 . . ?
N15 C100 H100 118.5 . . ?
N15 C100 H10M 119.1 . . ?
C102 C100 N15 122.9(6) . . ?
C102 C100 H100 118.5 . . ?
C101 C100 N15 121.9(6) . . ?
C101 C100 H10M 119.1 . . ?
N15 C103 H10N 108.4 . . ?
N15 C103 H10O 108.4 . . ?
H10N C103 H10O 107.5 . . ?
C104 C103 N15 115.4(4) . . ?
C104 C103 H10N 108.4 . . ?
C104 C103 H10O 108.4 . . ?
C103 C104 H10P 109.5 . . ?
C103 C104 H10Q 109.5 . . ?
C103 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C102 H10S 109.5 . . ?
C100 C102 H10T 109.5 . . ?
C100 C102 H10U 109.5 . . ?
H10S C102 H10T 109.5 . . ?
H10S C102 H10U 109.5 . . ?
H10T C102 H10U 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C101 H10V 109.5 . . ?
C100 C101 H10W 109.5 . . ?
C100 C101 H10X 109.5 . . ?
H10V C101 H10W 109.5 . . ?
H10V C101 H10X 109.5 . . ?
H10W C101 H10X 109.5 . . ?
C107 N16 C114 111.3(13) . . ?
C107 N16 C123 105.2(9) . . ?
C118 N16 C107 120.8(9) . . ?
C118 N16 C114 102.9(11) . . ?
C118 N16 C123 113.6(9) . . ?
C123 N16 C114 101.5(11) . . ?
C105 N16 C116 102.1(11) . . ?
C109 N16 C105 111.5(12) . . ?
C109 N16 C116 107.7(10) . . ?
C120 N16 C105 106.8(11) . . ?
C120 N16 C109 121.3(12) . . ?
C120 N16 C116 105.6(12) . . ?
N16 C107 H10A 109.4 . . ?
N16 C107 H10B 109.4 . . ?
N16 C107 C108 111.0(11) . . ?
H10A C107 H10B 108.0 . . ?
C108 C107 H10A 109.4 . . ?
C108 C107 H10B 109.4 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
N16 C114 H11A 105.8 . . ?
N16 C114 H11B 105.8 . . ?
H11A C114 H11B 106.2 . . ?
C115 C114 N16 126(3) . . ?
C115 C114 H11A 105.8 . . ?
C115 C114 H11B 105.8 . . ?
C114 C115 H11C 109.5 . . ?
C114 C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11C C115 H11D 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
N16 C118 H11F 109.6 . . ?
N16 C118 H11G 109.6 . . ?
N16 C118 C119 110.5(13) . . ?
H11F C118 H11G 108.1 . . ?
C119 C118 H11F 109.6 . . ?
C119 C118 H11G 109.6 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11I 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
N16 C123 H12A 108.1 . . ?
N16 C123 H12B 108.1 . . ?
H12A C123 H12B 107.3 . . ?
C124 C123 N16 116.9(14) . . ?
C124 C123 H12A 108.1 . . ?
C124 C123 H12B 108.1 . . ?
C123 C124 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12C C124 H12D 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N16 C105 H10F 109.9 . . ?
N16 C105 H10G 109.9 . . ?
N16 C105 C106 109.1(16) . . ?
H10F C105 H10G 108.3 . . ?
C106 C105 H10F 109.9 . . ?
C106 C105 H10G 109.9 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
N16 C109 H10K 109.5 . . ?
N16 C109 H10L 109.5 . . ?
N16 C109 C110 110.8(14) . . ?
H10K C109 H10L 108.1 . . ?
C110 C109 H10K 109.5 . . ?
C110 C109 H10L 109.5 . . ?
C109 C110 H11K 109.5 . . ?
C109 C110 H11L 109.5 . . ?
C109 C110 H11M 109.5 . . ?
H11K C110 H11L 109.5 . . ?
H11K C110 H11M 109.5 . . ?
H11L C110 H11M 109.5 . . ?
N16 C116 H11N 107.7 . . ?
N16 C116 H11O 107.7 . . ?
H11N C116 H11O 107.1 . . ?
C117 C116 N16 118.6(14) . . ?
C117 C116 H11N 107.7 . . ?
C117 C116 H11O 107.7 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
N16 C120 H12F 110.9 . . ?
N16 C120 H12G 110.9 . . ?
N16 C120 C122 104.2(15) . . ?
H12F C120 H12G 108.9 . . ?
C122 C120 H12F 110.9 . . ?
C122 C120 H12G 110.9 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
H12H C122 H12I 109.5 . . ?
H12H C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?

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
Cd1 N1 C6 C1 -123.1(4) . . . . ?
Cd1 N1 C6 C5 55.2(5) . . . . ?
Cd1 N1 C7 O1 176.5(4) . . . . ?
Cd1 N1 C7 C8 -5.4(5) . . . . ?
Cd1 N2 C8 C7 -0.6(5) . . . . ?
Cd1 N2 C8 C9 179.1(4) . . . . ?
Cd1 N2 C12 C11 -179.3(3) . . . . ?
Cd1 N2 C12 C13 1.4(5) . . . . ?
Cd1 N3 C13 O2 179.8(4) . . . . ?
Cd1 N3 C13 C12 -1.7(4) . . . . ?
Cd1 N3 C14 C15 61.8(4) . . . . ?
Cd1 N3 C14 C19 -117.3(4) . . . . ?
Cd1 N4 C32 O3 -179.0(3) . . . . ?
Cd1 N4 C32 C31 -0.2(4) . . . . ?
Cd1 N4 C33 C34 53.1(4) . . . . ?
Cd1 N4 C33 C38 -125.0(3) . . . . ?
Cd1 N5 C27 C26 -2.2(4) . . . . ?
Cd1 N5 C27 C28 177.8(3) . . . . ?
Cd1 N5 C31 C30 -177.0(3) . . . . ?
Cd1 N5 C31 C32 2.2(4) . . . . ?
Cd1 N6 C25 C20 -127.5(3) . . . . ?
Cd1 N6 C25 C24 50.7(4) . . . . ?
Cd1 N6 C26 O4 179.9(3) . . . . ?
Cd1 N6 C26 C27 -2.2(4) . . . . ?
S1 C1 C2 C3 177.0(4) . . . . ?
S1 C1 C6 N1 2.0(6) . . . . ?
S1 C1 C6 C5 -176.3(3) . . . . ?
S2 S1 C1 C2 -54.2(4) . . . . ?
S2 S1 C1 C6 124.6(3) . . . . ?
S2 S3 C38 C33 124.9(3) . . . . ?
S2 S3 C38 C37 -52.7(4) . . . . ?
S5 S4 C19 C14 129.5(3) . . . . ?
S5 S4 C19 C18 -52.1(4) . . . . ?
S5 S6 C20 C21 -55.7(4) . . . . ?
S5 S6 C20 C25 121.0(3) . . . . ?
S6 C20 C21 C22 174.0(4) . . . . ?
S6 C20 C25 N6 6.1(5) . . . . ?
S6 C20 C25 C24 -172.2(3) . . . . ?
O1 C7 C8 N2 -177.6(4) . . . . ?
O1 C7 C8 C9 2.6(7) . . . . ?
O4 C26 C27 N5 -179.0(3) . . . . ?
O4 C26 C27 C28 0.9(5) . . . . ?
N1 C7 C8 N2 4.0(6) . . . . ?
N1 C7 C8 C9 -175.7(5) . . . . ?
N2 C8 C9 C10 0.5(8) . . . . ?
N2 C12 C13 O2 178.9(4) . . . . ?
N2 C12 C13 N3 0.2(5) . . . . ?
N3 C14 C15 C16 176.8(4) . . . . ?
N3 C14 C19 S4 0.2(5) . . . . ?
N3 C14 C19 C18 -178.2(4) . . . . ?
N4 C33 C34 C35 179.4(4) . . . . ?
N4 C33 C38 S3 2.8(5) . . . . ?
N4 C33 C38 C37 -179.6(4) . . . . ?
N5 C27 C28 C29 -1.6(5) . . . . ?
N5 C31 C32 O3 177.6(3) . . . . ?
N5 C31 C32 N4 -1.3(5) . . . . ?
N6 C26 C27 N5 2.9(4) . . . . ?
N6 C26 C27 C28 -177.1(3) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C1 C6 N1 -179.2(4) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 N1 179.9(4) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C6 N1 C7 O1 1.7(7) . . . . ?
C6 N1 C7 C8 179.9(4) . . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
C7 N1 C6 C1 51.4(6) . . . . ?
C7 N1 C6 C5 -130.3(4) . . . . ?
C7 C8 C9 C10 -179.8(5) . . . . ?
C8 N2 C12 C11 -0.2(6) . . . . ?
C8 N2 C12 C13 -179.5(4) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C10 C11 C12 N2 0.0(7) . . . . ?
C10 C11 C12 C13 179.2(5) . . . . ?
C11 C12 C13 O2 -0.4(6) . . . . ?
C11 C12 C13 N3 -179.1(4) . . . . ?
C12 N2 C8 C7 -179.7(4) . . . . ?
C12 N2 C8 C9 0.0(7) . . . . ?
C13 N3 C14 C15 -120.7(4) . . . . ?
C13 N3 C14 C19 60.2(5) . . . . ?
C14 N3 C13 O2 2.1(6) . . . . ?
C14 N3 C13 C12 -179.3(3) . . . . ?
C14 C15 C16 C17 2.7(7) . . . . ?
C15 C14 C19 S4 -178.9(3) . . . . ?
C15 C14 C19 C18 2.7(6) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C17 C18 C19 S4 -178.2(4) . . . . ?
C17 C18 C19 C14 0.1(7) . . . . ?
C19 C14 C15 C16 -4.1(6) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C21 C20 C25 N6 -177.2(4) . . . . ?
C21 C20 C25 C24 4.6(6) . . . . ?
C21 C22 C23 C24 2.6(8) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C24 C25 N6 178.6(4) . . . . ?
C23 C24 C25 C20 -3.0(6) . . . . ?
C25 N6 C26 O4 2.1(6) . . . . ?
C25 N6 C26 C27 180.0(3) . . . . ?
C25 C20 C21 C22 -2.6(7) . . . . ?
C26 N6 C25 C20 50.2(5) . . . . ?
C26 N6 C25 C24 -131.5(4) . . . . ?
C26 C27 C28 C29 178.5(3) . . . . ?
C27 N5 C31 C30 -0.5(5) . . . . ?
C27 N5 C31 C32 178.7(3) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C30 C31 N5 0.0(5) . . . . ?
C29 C30 C31 C32 -179.2(3) . . . . ?
C30 C31 C32 O3 -3.1(5) . . . . ?
C30 C31 C32 N4 177.9(3) . . . . ?
C31 N5 C27 C26 -178.7(3) . . . . ?
C31 N5 C27 C28 1.3(5) . . . . ?
C32 N4 C33 C34 -131.3(4) . . . . ?
C32 N4 C33 C38 50.6(5) . . . . ?
C33 N4 C32 O3 5.3(6) . . . . ?
C33 N4 C32 C31 -175.9(3) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C33 C38 S3 -175.3(3) . . . . ?
C34 C33 C38 C37 2.3(6) . . . . ?
C34 C35 C36 C37 2.6(8) . . . . ?
C35 C36 C37 C38 -2.6(8) . . . . ?
C36 C37 C38 S3 177.7(4) . . . . ?
C36 C37 C38 C33 0.1(7) . . . . ?
C38 C33 C34 C35 -2.3(6) . . . . ?
Cd2 N9 C69 O7 -175.0(3) . . . . ?
Cd2 N9 C69 C68 4.6(4) . . . . ?
Cd2 N9 C70 C71 65.7(4) . . . . ?
Cd2 N9 C70 C75 -112.9(4) . . . . ?
Cd2 N10 C64 C63 -2.6(4) . . . . ?
Cd2 N10 C64 C65 179.3(3) . . . . ?
Cd2 N10 C68 C67 179.2(3) . . . . ?
Cd2 N10 C68 C69 -0.3(4) . . . . ?
Cd2 N11 C62 C57 -119.8(4) . . . . ?
Cd2 N11 C62 C61 59.8(5) . . . . ?
Cd2 N11 C63 O6 178.9(3) . . . . ?
Cd2 N11 C63 C64 -0.6(4) . . . . ?
Cd2 N12 C88 O8 179.4(4) . . . . ?
Cd2 N12 C88 C87 -1.0(5) . . . . ?
Cd2 N12 C89 C90 63.1(5) . . . . ?
Cd2 N12 C89 C94 -114.9(5) . . . . ?
Cd2 N13 C83 C82 1.1(5) . . . . ?
Cd2 N13 C83 C84 -176.4(3) . . . . ?
Cd2 N13 C87 C86 176.9(4) . . . . ?
Cd2 N13 C87 C88 -4.1(5) . . . . ?
Cd2 N14 C81 C76 -118.4(3) . . . . ?
Cd2 N14 C81 C80 60.5(4) . . . . ?
Cd2 N14 C82 O9 -177.0(4) . . . . ?
Cd2 N14 C82 C83 2.8(4) . . . . ?
S7 C57 C58 C59 178.2(5) . . . . ?
S7 C57 C62 N11 2.7(7) . . . . ?
S7 C57 C62 C61 -177.0(4) . . . . ?
S11 S10 C75 C70 129.6(3) . . . . ?
S11 S10 C75 C74 -52.1(3) . . . . ?
S11 S12 C76 C77 -58.0(3) . . . . ?
S11 S12 C76 C81 121.8(3) . . . . ?
S12 C76 C77 C78 179.8(3) . . . . ?
S12 C76 C81 N14 0.9(5) . . . . ?
S12 C76 C81 C80 -178.1(3) . . . . ?
O6 C63 C64 N10 -177.5(4) . . . . ?
O6 C63 C64 C65 0.6(6) . . . . ?
O9 C82 C83 N13 177.3(4) . . . . ?
O9 C82 C83 C84 -5.3(6) . . . . ?
N9 C70 C71 C72 177.9(4) . . . . ?
N9 C70 C75 S10 0.4(5) . . . . ?
N9 C70 C75 C74 -177.9(4) . . . . ?
N10 C64 C65 C66 1.5(6) . . . . ?
N10 C68 C69 O7 176.8(3) . . . . ?
N10 C68 C69 N9 -2.9(5) . . . . ?
N11 C63 C64 N10 2.1(5) . . . . ?
N11 C63 C64 C65 -179.8(4) . . . . ?
N12 C89 C90 C91 178.1(4) . . . . ?
N12 C89 C94 S9 1.0(6) . . . . ?
N12 C89 C94 C93 -177.8(5) . . . . ?
N13 C83 C84 C85 -0.6(7) . . . . ?
N13 C87 C88 O8 -177.0(4) . . . . ?
N13 C87 C88 N12 3.3(6) . . . . ?
N14 C82 C83 N13 -2.6(5) . . . . ?
N14 C82 C83 C84 174.9(4) . . . . ?
C57 C58 C59 C60 -1.2(11) . . . . ?
C58 C57 C62 N11 -178.7(5) . . . . ?
C58 C57 C62 C61 1.7(8) . . . . ?
C58 C59 C60 C61 1.5(10) . . . . ?
C59 C60 C61 C62 -0.1(8) . . . . ?
C60 C61 C62 N11 179.0(5) . . . . ?
C60 C61 C62 C57 -1.4(7) . . . . ?
C62 N11 C63 O6 4.4(6) . . . . ?
C62 N11 C63 C64 -175.2(3) . . . . ?
C62 C57 C58 C59 -0.4(10) . . . . ?
C63 N11 C62 C57 54.5(6) . . . . ?
C63 N11 C62 C61 -125.8(5) . . . . ?
C63 C64 C65 C66 -176.5(4) . . . . ?
C64 N10 C68 C67 -0.7(6) . . . . ?
C64 N10 C68 C69 179.8(3) . . . . ?
C64 C65 C66 C67 -0.7(6) . . . . ?
C65 C66 C67 C68 -0.8(6) . . . . ?
C66 C67 C68 N10 1.5(6) . . . . ?
C66 C67 C68 C69 -179.0(4) . . . . ?
C67 C68 C69 O7 -2.7(6) . . . . ?
C67 C68 C69 N9 177.6(4) . . . . ?
C68 N10 C64 C63 177.3(3) . . . . ?
C68 N10 C64 C65 -0.8(6) . . . . ?
C69 N9 C70 C71 -112.1(4) . . . . ?
C69 N9 C70 C75 69.3(5) . . . . ?
C70 N9 C69 O7 2.9(6) . . . . ?
C70 N9 C69 C68 -177.5(3) . . . . ?
C70 C71 C72 C73 1.4(8) . . . . ?
C71 C70 C75 S10 -178.2(3) . . . . ?
C71 C70 C75 C74 3.5(6) . . . . ?
C71 C72 C73 C74 0.8(8) . . . . ?
C72 C73 C74 C75 -0.8(7) . . . . ?
C73 C74 C75 S10 -179.7(4) . . . . ?
C73 C74 C75 C70 -1.4(6) . . . . ?
C75 C70 C71 C72 -3.5(7) . . . . ?
C76 C77 C78 C79 -1.6(6) . . . . ?
C77 C76 C81 N14 -179.3(3) . . . . ?
C77 C76 C81 C80 1.8(5) . . . . ?
C77 C78 C79 C80 1.5(7) . . . . ?
C78 C79 C80 C81 0.3(7) . . . . ?
C79 C80 C81 N14 179.1(4) . . . . ?
C79 C80 C81 C76 -1.9(6) . . . . ?
C81 N14 C82 O9 4.6(6) . . . . ?
C81 N14 C82 C83 -175.6(3) . . . . ?
C81 C76 C77 C78 0.0(6) . . . . ?
C82 N14 C81 C76 59.9(5) . . . . ?
C82 N14 C81 C80 -121.2(4) . . . . ?
C82 C83 C84 C85 -177.9(4) . . . . ?
C83 N13 C87 C86 -0.1(6) . . . . ?
C83 N13 C87 C88 178.9(4) . . . . ?
C83 C84 C85 C86 0.0(8) . . . . ?
C84 C85 C86 C87 0.4(8) . . . . ?
C85 C86 C87 N13 -0.4(7) . . . . ?
C85 C86 C87 C88 -179.4(5) . . . . ?
C86 C87 C88 O8 2.0(7) . . . . ?
C86 C87 C88 N12 -177.6(4) . . . . ?
C87 N13 C83 C82 178.1(4) . . . . ?
C87 N13 C83 C84 0.6(6) . . . . ?
C88 N12 C89 C90 -118.4(5) . . . . ?
C88 N12 C89 C94 63.6(6) . . . . ?
C89 N12 C88 O8 0.7(7) . . . . ?
C89 N12 C88 C87 -179.7(4) . . . . ?
C89 C90 C91 C92 0.3(7) . . . . ?
C90 C89 C94 S9 -177.1(4) . . . . ?
C90 C89 C94 C93 4.1(7) . . . . ?
C90 C91 C92 C93 3.0(8) . . . . ?
C91 C92 C93 C94 -2.6(9) . . . . ?
C92 C93 C94 S9 -179.7(5) . . . . ?
C92 C93 C94 C89 -1.0(9) . . . . ?
C94 C89 C90 C91 -3.8(7) . . . . ?
S8A S7 C57 C58 -56.0(5) . . . . ?
S8A S7 C57 C62 122.6(4) . . . . ?
S8A S9 C94 C89 126.5(4) . . . . ?
S8A S9 C94 C93 -54.7(5) . . . . ?
S8B S7 C57 C58 -56.3(5) . . . . ?
S8B S7 C57 C62 122.3(4) . . . . ?
S8B S9 C94 C89 129.6(4) . . . . ?
S8B S9 C94 C93 -51.6(6) . . . . ?
C39 N7 C41 C42 44.4(9) . . . . ?
C39 N7 C43 C44 176.5(7) . . . . ?
C39 N7 C45 C46 -61.1(9) . . . . ?
C41 N7 C39 C40 74.4(10) . . . . ?
C41 N7 C43 C44 -70.0(9) . . . . ?
C41 N7 C45 C46 177.0(7) . . . . ?
C43 N7 C39 C40 -174.0(8) . . . . ?
C43 N7 C41 C42 -64.9(9) . . . . ?
C43 N7 C45 C46 59.3(9) . . . . ?
C45 N7 C39 C40 -46.9(10) . . . . ?
C45 N7 C41 C42 171.1(7) . . . . ?
C45 N7 C43 C44 48.6(8) . . . . ?
C49 N8 C51 C52 -67.8(6) . . . . ?
C49 N8 C53 C54 173.7(4) . . . . ?
C49 N8 C55 C56 -59.0(5) . . . . ?
C51 N8 C49 C50 -179.3(5) . . . . ?
C51 N8 C53 C54 53.8(5) . . . . ?
C51 N8 C55 C56 60.8(5) . . . . ?
C53 N8 C49 C50 58.9(6) . . . . ?
C53 N8 C51 C52 51.3(6) . . . . ?
C53 N8 C55 C56 -176.9(4) . . . . ?
C55 N8 C49 C50 -59.6(5) . . . . ?
C55 N8 C51 C52 171.3(5) . . . . ?
C55 N8 C53 C54 -66.4(5) . . . . ?
C95 N15 C97 C99 -174.9(6) . . . . ?
C95 N15 C97 C98 -62.0(6) . . . . ?
C95 N15 C100 C102 167.9(7) . . . . ?
C95 N15 C100 C101 77.8(7) . . . . ?
C95 N15 C103 C104 53.3(5) . . . . ?
C97 N15 C95 C96 -62.1(5) . . . . ?
C97 N15 C100 C102 47.1(8) . . . . ?
C97 N15 C100 C101 -42.9(8) . . . . ?
C97 N15 C103 C104 173.2(4) . . . . ?
C100 N15 C95 C96 176.1(4) . . . . ?
C100 N15 C97 C99 -55.8(7) . . . . ?
C100 N15 C97 C98 57.2(7) . . . . ?
C100 N15 C103 C104 -65.3(5) . . . . ?
C103 N15 C95 C96 56.0(5) . . . . ?
C103 N15 C97 C99 64.7(7) . . . . ?
C103 N15 C97 C98 177.6(6) . . . . ?
C103 N15 C100 C102 -71.5(7) . . . . ?
C103 N15 C100 C101 -161.5(7) . . . . ?
C107 N16 C114 C115 -41(3) . . . . ?
C107 N16 C118 C119 57.9(18) . . . . ?
C107 N16 C123 C124 -174.7(17) . . . . ?
C114 N16 C107 C108 -74.2(16) . . . . ?
C114 N16 C118 C119 -177.3(17) . . . . ?
C114 N16 C123 C124 69(2) . . . . ?
C118 N16 C107 C108 46.5(16) . . . . ?
C118 N16 C114 C115 -172(3) . . . . ?
C118 N16 C123 C124 -40(2) . . . . ?
C123 N16 C107 C108 176.7(12) . . . . ?
C123 N16 C114 C115 70(3) . . . . ?
C123 N16 C118 C119 -68.5(17) . . . . ?
C105 N16 C109 C110 60(2) . . . . ?
C105 N16 C116 C117 -54(2) . . . . ?
C105 N16 C120 C122 173.4(15) . . . . ?
C109 N16 C105 C106 56.1(19) . . . . ?
C109 N16 C116 C117 -171.5(18) . . . . ?
C109 N16 C120 C122 -57.4(19) . . . . ?
C116 N16 C105 C106 -58.7(17) . . . . ?
C116 N16 C109 C110 171.5(17) . . . . ?
C116 N16 C120 C122 65.3(16) . . . . ?
C120 N16 C105 C106 -169.3(16) . . . . ?
C120 N16 C109 C110 -67(2) . . . . ?
C120 N16 C116 C117 58(2) . . . . ?

_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 0.500 0.000 451.1 81.3 ?
2 0.184 0.746 0.714 16.6 0.0 ?
3 0.375 0.323 0.324 11.4 0.0 ?
4 0.500 0.500 0.500 31.5 2.6 '2 ?'
5 0.625 0.677 0.676 11.4 0.1 ?
6 0.816 0.254 0.286 16.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id MS-02-116
_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_ms0293c
_database_code_depnum_ccdc_archive 'CCDC 2521017'
loop_
_audit_author_name
_audit_author_address
'Muhammad Sohail'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2026-01-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'bis(tetraethylammonium) tetrakis(4-methylbenzene-1-thiolato)-mercury(ii)'
_chemical_formula_moiety         'C19 H11 Hg N3 O2 S2, 2(C8 H20 N)'
_chemical_formula_sum            'C35 H51 Hg N5 O2 S2'
_chemical_formula_weight         838.51
_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 0.0033 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'
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'
Hg Hg -2.3894 9.2266 '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                   9.5352(6)
_cell_length_b                   15.4127(8)
_cell_length_c                   24.2083(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.247(2)
_cell_angle_gamma                90
_cell_volume                     3557.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.7334
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0866 after correction.
The Ratio of minimum to maximum transmission is 0.9168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0150
-1.00 0.00 1.00 0.0330
-1.00 -1.00 1.00 0.0630
-1.00 0.00 0.00 0.0350
-1.00 -1.00 0.00 0.0620
-1.00 1.00 -1.00 0.0280
-1.00 0.00 -1.00 0.0330
0.00 1.00 0.00 0.0330
0.00 -1.00 0.00 0.0830
0.00 1.00 1.00 0.0440
0.00 -1.00 -1.00 0.0620
0.00 0.00 -1.00 0.0310
0.00 0.00 1.00 0.0780
0.00 1.00 -1.00 0.0350
0.00 -1.00 1.00 0.0910
1.00 -1.00 -1.00 0.0710
1.00 1.00 0.00 0.0520
1.00 -1.00 1.00 0.0670
1.00 0.00 1.00 0.0590

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2110
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            318181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6829
_reflns_number_total             8874
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.022
_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)+(0.0184P)²+4.9578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0588
_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. Same fragment restrains
{C20, C21, C22, C23, C24, C25, C26, C27, N4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C36, C37, C38, C39, C40, C41, C42, C43, N6}
{C20, C21, C22, C23, C24, C25, C26, C27, N4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C28, C29, C30, C31, C32, C33, C34, C35, N5}
3. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) N5(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) N6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,
 H28B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B),
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C)
;
_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
C1 C 0.8334(4) 0.3406(2) 0.25888(15) 0.0319(9) Uani 1 1 d . . . . .
C2 C 0.9407(4) 0.3489(3) 0.22011(18) 0.0433(11) Uani 1 1 d . . . . .
H2 H 1.023620 0.379519 0.229964 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9290(6) 0.3136(3) 0.16749(19) 0.0565(14) Uani 1 1 d . . . . .
H3 H 1.003719 0.319379 0.141915 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8088(6) 0.2701(3) 0.15267(17) 0.0535(14) Uani 1 1 d . . . . .
H4 H 0.799538 0.247289 0.116388 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7010(5) 0.2594(3) 0.19026(15) 0.0402(10) Uani 1 1 d . . . . .
H5 H 0.618872 0.228728 0.179609 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7119(4) 0.2935(2) 0.24396(13) 0.0290(8) Uani 1 1 d . . . . .
C7 C 0.4746(4) 0.2772(2) 0.27482(14) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.3869(3) 0.2780(2) 0.32699(14) 0.0213(7) Uani 1 1 d . . . . .
C9 C 0.2406(4) 0.2800(2) 0.32480(16) 0.0303(8) Uani 1 1 d . . . . .
H9 H 0.192352 0.283124 0.290443 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1679(4) 0.2772(2) 0.37408(18) 0.0370(9) Uani 1 1 d . . . . .
H10 H 0.068258 0.276615 0.373852 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2399(4) 0.2753(2) 0.42341(17) 0.0324(8) Uani 1 1 d . . . . .
H11 H 0.190911 0.270718 0.457367 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3856(3) 0.2803(2) 0.42286(14) 0.0230(7) Uani 1 1 d . . . . .
C13 C 0.4702(4) 0.2790(2) 0.47565(14) 0.0270(7) Uani 1 1 d . . . . .
C14 C 0.7026(4) 0.2526(2) 0.50878(14) 0.0253(8) Uani 1 1 d . . . . .
C15 C 0.6849(5) 0.2716(2) 0.56516(14) 0.0344(9) Uani 1 1 d . . . . .
H15 H 0.603572 0.302338 0.576492 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7822(5) 0.2469(3) 0.60449(17) 0.0467(12) Uani 1 1 d . . . . .
H16 H 0.767135 0.260278 0.642309 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9006(5) 0.2030(3) 0.58886(18) 0.0549(13) Uani 1 1 d . . . . .
H17 H 0.967798 0.186091 0.615846 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9223(5) 0.1834(3) 0.53355(18) 0.0541(13) Uani 1 1 d . . . . .
H18 H 1.005139 0.153449 0.523108 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8246(4) 0.2067(2) 0.49295(14) 0.0313(8) Uani 1 1 d . . . . .
C20 C 0.5027(4) 0.4938(2) 0.30042(16) 0.0355(9) Uani 1 1 d D . . . .
H20A H 0.426250 0.452320 0.308591 0.043 Uiso 1 1 calc R U . . .
H20B H 0.586974 0.459409 0.290987 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5338(5) 0.5451(3) 0.35203(18) 0.0522(12) Uani 1 1 d D . . . .
H21A H 0.561847 0.505403 0.381726 0.078 Uiso 1 1 calc R U . . .
H21B H 0.449632 0.577012 0.363151 0.078 Uiso 1 1 calc R U . . .
H21C H 0.609981 0.586097 0.344777 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5779(4) 0.6086(2) 0.23396(16) 0.0356(9) Uani 1 1 d D . . . .
H22A H 0.546574 0.642080 0.201263 0.043 Uiso 1 1 calc R U . . .
H22B H 0.592739 0.650319 0.264509 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7153(5) 0.5669(3) 0.22081(18) 0.0456(11) Uani 1 1 d D . . . .
H23A H 0.783876 0.611707 0.211237 0.068 Uiso 1 1 calc R U . . .
H23B H 0.703287 0.527167 0.189526 0.068 Uiso 1 1 calc R U . . .
H23C H 0.748812 0.534365 0.253066 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3333(4) 0.6026(3) 0.2623(2) 0.0549(13) Uani 1 1 d D . . . .
H24A H 0.309899 0.635947 0.228599 0.066 Uiso 1 1 calc R U . . .
H24B H 0.358994 0.644868 0.291447 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2024(5) 0.5542(3) 0.2808(3) 0.0801(19) Uani 1 1 d D . . . .
H25A H 0.127714 0.596039 0.288771 0.120 Uiso 1 1 calc R U . . .
H25B H 0.223652 0.520605 0.314146 0.120 Uiso 1 1 calc R U . . .
H25C H 0.171455 0.514938 0.251333 0.120 Uiso 1 1 calc R U . . .
C26 C 0.4310(6) 0.4816(3) 0.20459(19) 0.0539(13) Uani 1 1 d D . . . .
H26A H 0.516010 0.446012 0.198726 0.065 Uiso 1 1 calc R U . . .
H26B H 0.355229 0.442252 0.216884 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3883(8) 0.5219(3) 0.1501(2) 0.089(2) Uani 1 1 d D . . . .
H27A H 0.360600 0.476068 0.124174 0.134 Uiso 1 1 calc R U . . .
H27B H 0.467510 0.554398 0.134836 0.134 Uiso 1 1 calc R U . . .
H27C H 0.309057 0.561305 0.155913 0.134 Uiso 1 1 calc R U . . .
N4 N 0.4607(3) 0.54668(18) 0.25031(14) 0.0371(8) Uani 1 1 d D . . . .
Hg1 Hg 0.70915(2) 0.28204(2) 0.37633(2) 0.02230(4) Uani 1 1 d . . . . .
N1 N 0.6108(3) 0.28056(19) 0.28503(11) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.4554(3) 0.28039(17) 0.37507(11) 0.0196(5) Uani 1 1 d . . . . .
N3 N 0.6076(3) 0.27518(17) 0.46737(10) 0.0223(6) Uani 1 1 d . . . . .
O1 O 0.4094(3) 0.27763(17) 0.22976(10) 0.0356(6) Uani 1 1 d . . . . .
O2 O 0.4032(3) 0.2759(2) 0.51954(11) 0.0537(8) Uani 1 1 d . . . . .
S1 S 0.85268(10) 0.39153(6) 0.32407(4) 0.0315(2) Uani 1 1 d . . . . .
S2 S 0.85456(10) 0.17098(7) 0.42444(4) 0.0339(2) Uani 1 1 d . . . . .
C28 C 0.3287(6) -0.0276(4) 0.4879(3) 0.0278(16) Uani 0.5 1 d D . P A -1
H28A H 0.308555 -0.053460 0.451345 0.033 Uiso 0.5 1 calc R U P A -1
H28B H 0.314504 -0.073392 0.516020 0.033 Uiso 0.5 1 calc R U P A -1
C29 C 0.2233(9) 0.0444(6) 0.4983(4) 0.041(2) Uani 0.5 1 d D . P A -1
H29A H 0.128582 0.019789 0.499456 0.061 Uiso 0.5 1 calc R U P A -1
H29B H 0.228689 0.087173 0.468403 0.061 Uiso 0.5 1 calc R U P A -1
H29C H 0.244562 0.072631 0.533585 0.061 Uiso 0.5 1 calc R U P A -1
C30 C 0.5676(7) -0.0805(4) 0.4791(3) 0.0325(17) Uani 0.5 1 d D . P A -1
H30A H 0.539299 -0.104890 0.442880 0.039 Uiso 0.5 1 calc R U P A -1
H30B H 0.543566 -0.124010 0.507632 0.039 Uiso 0.5 1 calc R U P A -1
C31 C 0.7243(9) -0.0689(7) 0.4792(4) 0.045(2) Uani 0.5 1 d D . P A -1
H31A H 0.769769 -0.125345 0.474232 0.068 Uiso 0.5 1 calc R U P A -1
H31B H 0.754183 -0.043488 0.514410 0.068 Uiso 0.5 1 calc R U P A -1
H31C H 0.751033 -0.030148 0.448858 0.068 Uiso 0.5 1 calc R U P A -1
C32 C 0.5191(8) 0.0410(5) 0.5442(3) 0.0338(18) Uani 0.5 1 d D . P A -1
H32A H 0.463253 0.094698 0.548751 0.041 Uiso 0.5 1 calc R U P A -1
H32B H 0.619380 0.057663 0.543816 0.041 Uiso 0.5 1 calc R U P A -1
C33 C 0.4927(16) -0.0186(9) 0.5937(4) 0.043(3) Uani 0.5 1 d D . P A -1
H33A H 0.515951 0.012168 0.627946 0.064 Uiso 0.5 1 calc R U P A -1
H33B H 0.551633 -0.070511 0.590569 0.064 Uiso 0.5 1 calc R U P A -1
H33C H 0.393781 -0.035780 0.594233 0.064 Uiso 0.5 1 calc R U P A -1
C34 C 0.5078(8) 0.0688(4) 0.4458(3) 0.0312(17) Uani 0.5 1 d D . P A -1
H34A H 0.441639 0.117289 0.451901 0.037 Uiso 0.5 1 calc R U P A -1
H34B H 0.603935 0.091720 0.450802 0.037 Uiso 0.5 1 calc R U P A -1
C35 C 0.4918(17) 0.0379(10) 0.3869(4) 0.046(3) Uani 0.5 1 d D . P A -1
H35A H 0.495077 0.087784 0.361877 0.069 Uiso 0.5 1 calc R U P A -1
H35B H 0.401772 0.007964 0.382620 0.069 Uiso 0.5 1 calc R U P A -1
H35C H 0.568356 -0.002158 0.378061 0.069 Uiso 0.5 1 calc R U P A -1
N5 N 0.4817(9) -0.0003(6) 0.4894(3) 0.0226(19) Uani 0.5 1 d D . P A -1
C36 C 0.0113(12) 0.5221(5) 0.5552(3) 0.053(3) Uani 0.5 1 d D . P B -1
H36A H -0.067657 0.552960 0.572894 0.064 Uiso 0.5 1 calc R U P B -1
H36B H 0.094791 0.560087 0.557591 0.064 Uiso 0.5 1 calc R U P B -1
C37 C 0.041(2) 0.4389(8) 0.5876(6) 0.082(5) Uani 0.5 1 d D . P B -1
H37A H 0.083731 0.453535 0.623244 0.122 Uiso 0.5 1 calc R U P B -1
H37B H 0.105013 0.401995 0.566508 0.122 Uiso 0.5 1 calc R U P B -1
H37C H -0.047297 0.407703 0.593779 0.122 Uiso 0.5 1 calc R U P B -1
C38 C -0.1557(8) 0.4536(5) 0.4883(3) 0.0355(18) Uani 0.5 1 d D . P B -1
H38A H -0.171758 0.443571 0.448351 0.043 Uiso 0.5 1 calc R U P B -1
H38B H -0.140009 0.396404 0.505808 0.043 Uiso 0.5 1 calc R U P B -1
C39 C -0.2858(14) 0.4933(12) 0.5124(7) 0.058(4) Uani 0.5 1 d D . P B -1
H39A H -0.363767 0.452103 0.509200 0.087 Uiso 0.5 1 calc R U P B -1
H39B H -0.309089 0.546581 0.492321 0.087 Uiso 0.5 1 calc R U P B -1
H39C H -0.269390 0.506904 0.551443 0.087 Uiso 0.5 1 calc R U P B -1
C40 C 0.0912(9) 0.4581(5) 0.4659(5) 0.055(3) Uani 0.5 1 d D . P B -1
H40A H 0.063752 0.451122 0.426649 0.066 Uiso 0.5 1 calc R U P B -1
H40B H 0.097080 0.399283 0.482228 0.066 Uiso 0.5 1 calc R U P B -1
C41 C 0.2373(15) 0.4989(14) 0.4680(9) 0.082(7) Uani 0.5 1 d D . P B -1
H41A H 0.303729 0.461679 0.448306 0.123 Uiso 0.5 1 calc R U P B -1
H41B H 0.267265 0.505041 0.506568 0.123 Uiso 0.5 1 calc R U P B -1
H41C H 0.234483 0.556195 0.450453 0.123 Uiso 0.5 1 calc R U P B -1
C42 C -0.0413(9) 0.5974(4) 0.4700(3) 0.0389(19) Uani 0.5 1 d D . P B -1
H42A H -0.112474 0.629695 0.491411 0.047 Uiso 0.5 1 calc R U P B -1
H42B H 0.048682 0.629017 0.473613 0.047 Uiso 0.5 1 calc R U P B -1
C43 C -0.0848(16) 0.5973(8) 0.4097(5) 0.058(3) Uani 0.5 1 d D . P B -1
H43A H -0.085376 0.656993 0.395730 0.087 Uiso 0.5 1 calc R U P B -1
H43B H -0.178916 0.572389 0.406120 0.087 Uiso 0.5 1 calc R U P B -1
H43C H -0.018215 0.562561 0.388379 0.087 Uiso 0.5 1 calc R U P B -1
N6 N -0.0241(10) 0.5076(8) 0.4952(5) 0.029(2) Uani 0.5 1 d D . P B -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
C1 C2 1.397(5) . ?
C1 C6 1.413(5) . ?
C1 S1 1.771(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(5) . ?
C6 N1 1.402(4) . ?
C7 C8 1.518(5) . ?
C7 N1 1.322(4) . ?
C7 O1 1.253(4) . ?
C8 C9 1.396(5) . ?
C8 N2 1.333(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 C13 1.508(5) . ?
C12 N2 1.337(4) . ?
C13 N3 1.328(4) . ?
C13 O2 1.243(4) . ?
C14 C15 1.407(5) . ?
C14 C19 1.416(5) . ?
C14 N3 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(5) . ?
C19 S2 1.772(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(6) . ?
C20 N4 1.514(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.495(6) . ?
C22 N4 1.523(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(6) . ?
C24 N4 1.519(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(6) . ?
C26 N4 1.519(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Hg1 N1 2.397(3) . ?
Hg1 N2 2.420(3) . ?
Hg1 N3 2.413(3) . ?
Hg1 S1 2.5172(9) . ?
Hg1 S2 2.4890(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(10) . ?
C28 N5 1.518(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.505(10) . ?
C30 N5 1.504(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(11) . ?
C32 N5 1.513(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.509(12) . ?
C34 N5 1.521(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(11) . ?
C36 N6 1.508(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.503(14) . ?
C38 N6 1.514(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.529(13) . ?
C40 N6 1.517(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.514(13) . ?
C42 N6 1.522(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C2 C1 C6 118.5(4) . . ?
C2 C1 S1 119.0(3) . . ?
C6 C1 S1 122.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.1(4) . . ?
N1 C6 C1 117.2(3) . . ?
N1 C6 C5 123.7(4) . . ?
N1 C7 C8 112.9(3) . . ?
O1 C7 C8 116.8(3) . . ?
O1 C7 N1 130.2(3) . . ?
C9 C8 C7 121.5(3) . . ?
N2 C8 C7 117.2(3) . . ?
N2 C8 C9 121.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 121.4(3) . . ?
N2 C12 C11 120.6(3) . . ?
N2 C12 C13 117.8(3) . . ?
N3 C13 C12 113.4(3) . . ?
O2 C13 C12 116.7(3) . . ?
O2 C13 N3 129.7(3) . . ?
C15 C14 C19 118.0(3) . . ?
N3 C14 C15 124.5(3) . . ?
N3 C14 C19 117.6(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 S2 123.0(3) . . ?
C18 C19 C14 118.9(4) . . ?
C18 C19 S2 118.0(3) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C21 C20 N4 115.6(3) . . ?
N4 C20 H20A 108.4 . . ?
N4 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C23 C22 N4 115.5(3) . . ?
N4 C22 H22A 108.4 . . ?
N4 C22 H22B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
N4 C24 H24A 108.3 . . ?
N4 C24 H24B 108.3 . . ?
N4 C24 C25 115.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C27 C26 N4 114.4(3) . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 N4 C22 110.7(3) . . ?
C20 N4 C24 111.1(3) . . ?
C20 N4 C26 106.0(3) . . ?
C24 N4 C22 106.4(3) . . ?
C24 N4 C26 111.5(3) . . ?
C26 N4 C22 111.0(3) . . ?
N1 Hg1 N2 66.50(9) . . ?
N1 Hg1 N3 133.22(9) . . ?
N1 Hg1 S1 75.78(7) . . ?
N1 Hg1 S2 129.77(7) . . ?
N2 Hg1 S1 123.13(7) . . ?
N2 Hg1 S2 123.62(7) . . ?
N3 Hg1 N2 66.80(9) . . ?
N3 Hg1 S1 135.19(7) . . ?
N3 Hg1 S2 76.55(7) . . ?
S2 Hg1 S1 113.16(3) . . ?
C6 N1 Hg1 112.7(2) . . ?
C7 N1 C6 123.4(3) . . ?
C7 N1 Hg1 123.6(2) . . ?
C8 N2 C12 120.8(3) . . ?
C8 N2 Hg1 119.8(2) . . ?
C12 N2 Hg1 119.4(2) . . ?
C13 N3 C14 122.8(3) . . ?
C13 N3 Hg1 122.4(2) . . ?
C14 N3 Hg1 114.0(2) . . ?
C1 S1 Hg1 95.52(13) . . ?
C19 S2 Hg1 97.64(12) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C29 C28 N5 115.5(7) . . ?
N5 C28 H28A 108.4 . . ?
N5 C28 H28B 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
N5 C30 H30A 108.2 . . ?
N5 C30 H30B 108.2 . . ?
N5 C30 C31 116.3(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
N5 C32 H32A 108.9 . . ?
N5 C32 H32B 108.9 . . ?
N5 C32 C33 113.2(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C35 C34 N5 114.8(7) . . ?
N5 C34 H34A 108.6 . . ?
N5 C34 H34B 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 N5 C34 109.7(6) . . ?
C30 N5 C28 107.0(7) . . ?
C30 N5 C32 111.5(6) . . ?
C30 N5 C34 111.7(7) . . ?
C32 N5 C28 111.1(7) . . ?
C32 N5 C34 106.0(7) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
N6 C36 H36A 108.7 . . ?
N6 C36 H36B 108.7 . . ?
N6 C36 C37 114.2(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C39 C38 N6 114.8(9) . . ?
N6 C38 H38A 108.6 . . ?
N6 C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
N6 C40 H40A 108.3 . . ?
N6 C40 H40B 108.3 . . ?
N6 C40 C41 116.1(10) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C43 C42 N6 114.4(8) . . ?
N6 C42 H42A 108.7 . . ?
N6 C42 H42B 108.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 N6 C38 111.7(9) . . ?
C36 N6 C40 111.4(7) . . ?
C36 N6 C42 105.9(9) . . ?
C38 N6 C40 105.9(9) . . ?
C38 N6 C42 111.6(6) . . ?
C40 N6 C42 110.3(9) . . ?

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
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C6 N1 C7 146.6(3) . . . . ?
C1 C6 N1 Hg1 -26.7(4) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
C2 C1 C6 N1 175.2(3) . . . . ?
C2 C1 S1 Hg1 -149.9(3) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C5 C6 N1 -176.0(3) . . . . ?
C5 C6 N1 C7 -36.0(5) . . . . ?
C5 C6 N1 Hg1 150.7(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C1 S1 Hg1 31.6(3) . . . . ?
C7 C8 C9 C10 177.6(3) . . . . ?
C7 C8 N2 C12 -179.3(3) . . . . ?
C7 C8 N2 Hg1 -0.5(4) . . . . ?
C8 C7 N1 C6 -170.3(3) . . . . ?
C8 C7 N1 Hg1 2.3(4) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C9 C8 N2 C12 3.5(5) . . . . ?
C9 C8 N2 Hg1 -177.8(2) . . . . ?
C9 C10 C11 C12 2.9(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C10 C11 C12 N2 -4.9(5) . . . . ?
C11 C12 C13 N3 173.4(3) . . . . ?
C11 C12 C13 O2 -2.0(5) . . . . ?
C11 C12 N2 C8 1.7(5) . . . . ?
C11 C12 N2 Hg1 -177.0(2) . . . . ?
C12 C13 N3 C14 -164.1(3) . . . . ?
C12 C13 N3 Hg1 4.9(4) . . . . ?
C13 C12 N2 C8 177.3(3) . . . . ?
C13 C12 N2 Hg1 -1.4(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C14 C19 S2 Hg1 26.1(3) . . . . ?
C15 C14 C19 C18 -0.9(5) . . . . ?
C15 C14 C19 S2 175.0(3) . . . . ?
C15 C14 N3 C13 -32.3(5) . . . . ?
C15 C14 N3 Hg1 157.8(3) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C17 C18 C19 S2 -174.9(4) . . . . ?
C18 C19 S2 Hg1 -158.0(3) . . . . ?
C19 C14 C15 C16 0.1(5) . . . . ?
C19 C14 N3 C13 147.0(3) . . . . ?
C19 C14 N3 Hg1 -22.9(4) . . . . ?
C21 C20 N4 C22 61.1(4) . . . . ?
C21 C20 N4 C24 -57.0(5) . . . . ?
C21 C20 N4 C26 -178.4(4) . . . . ?
C23 C22 N4 C20 58.4(4) . . . . ?
C23 C22 N4 C24 179.3(4) . . . . ?
C23 C22 N4 C26 -59.1(4) . . . . ?
C25 C24 N4 C20 -58.2(6) . . . . ?
C25 C24 N4 C22 -178.9(4) . . . . ?
C25 C24 N4 C26 59.9(6) . . . . ?
C27 C26 N4 C20 -179.4(5) . . . . ?
C27 C26 N4 C22 -59.0(6) . . . . ?
C27 C26 N4 C24 59.5(6) . . . . ?
N1 C7 C8 C9 176.2(3) . . . . ?
N1 C7 C8 N2 -1.0(4) . . . . ?
N2 C8 C9 C10 -5.3(5) . . . . ?
N2 C12 C13 N3 -2.2(4) . . . . ?
N2 C12 C13 O2 -177.6(3) . . . . ?
N3 C14 C15 C16 179.4(3) . . . . ?
N3 C14 C19 C18 179.8(3) . . . . ?
N3 C14 C19 S2 -4.4(5) . . . . ?
O1 C7 C8 C9 -0.6(5) . . . . ?
O1 C7 C8 N2 -177.9(3) . . . . ?
O1 C7 N1 C6 6.0(6) . . . . ?
O1 C7 N1 Hg1 178.5(3) . . . . ?
O2 C13 N3 C14 10.6(6) . . . . ?
O2 C13 N3 Hg1 179.6(3) . . . . ?
S1 C1 C2 C3 -177.3(3) . . . . ?
S1 C1 C6 C5 176.2(3) . . . . ?
S1 C1 C6 N1 -6.3(5) . . . . ?
C29 C28 N5 C30 179.3(7) . . . . ?
C29 C28 N5 C32 57.4(10) . . . . ?
C29 C28 N5 C34 -59.5(9) . . . . ?
C31 C30 N5 C28 -179.6(7) . . . . ?
C31 C30 N5 C32 -57.9(11) . . . . ?
C31 C30 N5 C34 60.4(9) . . . . ?
C33 C32 N5 C28 58.3(10) . . . . ?
C33 C32 N5 C30 -60.9(11) . . . . ?
C33 C32 N5 C34 177.4(9) . . . . ?
C35 C34 N5 C28 -66.3(11) . . . . ?
C35 C34 N5 C30 52.1(10) . . . . ?
C35 C34 N5 C32 173.7(9) . . . . ?
C37 C36 N6 C38 61.4(13) . . . . ?
C37 C36 N6 C40 -56.8(15) . . . . ?
C37 C36 N6 C42 -176.9(11) . . . . ?
C39 C38 N6 C36 61.1(12) . . . . ?
C39 C38 N6 C40 -177.4(10) . . . . ?
C39 C38 N6 C42 -57.3(13) . . . . ?
C41 C40 N6 C36 -57.1(16) . . . . ?
C41 C40 N6 C38 -178.8(13) . . . . ?
C41 C40 N6 C42 60.3(15) . . . . ?
C43 C42 N6 C36 -177.1(10) . . . . ?
C43 C42 N6 C38 -55.3(13) . . . . ?
C43 C42 N6 C40 62.2(12) . . . . ?

_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_ms03151
_database_code_depnum_ccdc_archive 'CCDC 2521019'
loop_
_audit_author_name
_audit_author_address
'Muhammad Sohail'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2026-01-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '[Et4N]2[3Me-Cd(Stol)]'
_chemical_formula_moiety         
'C27 H21 Cd N3 O2 S3, 2(C8 H20 N), 0.5(C2 H3 N)'
_chemical_formula_sum            'C44 H62.50 Cd N5.50 O2 S3'
_chemical_formula_weight         909.07
_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'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.8332(15)
_cell_length_b                   18.2888(17)
_cell_length_c                   30.014(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9240.2(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_correction_T_min  0.7257
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0854 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.9088.
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    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.1000
-1.00 0.00 0.00 0.0700
-1.00 0.00 -1.00 0.0710
0.00 -1.00 0.00 0.0980
0.00 1.00 0.00 0.0500
0.00 -1.00 -1.00 0.0880
0.00 0.00 -1.00 0.0420
0.00 0.00 1.00 0.0600
0.00 1.00 -1.00 0.0320
0.00 -1.00 1.00 0.1040
1.00 0.00 -1.00 0.1250
1.00 -1.00 1.00 0.1500
1.00 -1.00 -1.00 0.1560
1.00 1.00 0.00 0.0970
1.00 0.00 1.00 0.1560

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            401389
_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         26.384
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      120.00
_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           1.4
_diffrn_source_power             0.07
_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                8776
_reflns_number_total             9445
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.168
_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)+(0.0670P)²+42.8994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1904
_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. Restrained distances
 C36-C37 \\sim C42-C43 \\sim C42A-C43A \\sim C40A-C41A \\sim C40-C41 \\sim
C38-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N6 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N5 \\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C40A \\sim C42A \\sim C37
\\sim C39 \\sim C41 \\sim C43 \\sim C41A \\sim C43A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5)
 H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
 C40A(0.5) H40C(0.5) H40D(0.5) C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 C42A(0.5) H42C(0.5) H42D(0.5) C43A(0.5) H43D(0.5) H43E(0.5) H43F(0.5) N6(0.5)
 C44(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C40A(H40C,H40D),
 C42A(H42C,H42D)
5.b Me refined with riding coordinates:
 C43A(H43D,H43E,H43F)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C41A(H41D,H41E,H41F),
 C45(H45A,H45B,H45C)
;
_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
Cd1 Cd 0.63051(2) 0.33891(2) 0.33530(2) 0.03752(14) Uani 1 1 d . . . . .
S1 S 0.73533(8) 0.32626(6) 0.39458(4) 0.0365(3) Uani 1 1 d . . . . .
S2 S 0.82779(10) 0.32598(9) 0.28276(5) 0.0531(4) Uani 1 1 d . . . . .
S3 S 0.53037(10) 0.23754(9) 0.32488(6) 0.0548(4) Uani 1 1 d . . . . .
O1 O 0.5302(4) 0.5393(2) 0.40108(18) 0.0811(17) Uani 1 1 d . . . . .
O2 O 0.6297(3) 0.3968(4) 0.19217(17) 0.095(2) Uani 1 1 d . . . . .
N1 N 0.5919(3) 0.4265(2) 0.38912(16) 0.0432(11) Uani 1 1 d . . . . .
N2 N 0.5828(3) 0.4458(3) 0.30214(17) 0.0459(11) Uani 1 1 d . . . . .
N3 N 0.6624(3) 0.3422(3) 0.25920(16) 0.0495(12) Uani 1 1 d . . . . .
C1 C 0.6797(3) 0.3634(3) 0.43924(19) 0.0399(12) Uani 1 1 d . . . . .
C2 C 0.7026(4) 0.3457(3) 0.4824(2) 0.0564(16) Uani 1 1 d . . . . .
H2 H 0.746426 0.313797 0.486875 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6631(6) 0.3736(5) 0.5189(2) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.680242 0.361691 0.548170 0.097 Uiso 1 1 calc R U . . .
C4 C 0.5982(6) 0.4190(5) 0.5126(2) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.570358 0.437594 0.537662 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5739(5) 0.4372(3) 0.4704(2) 0.0606(18) Uani 1 1 d . . . . .
H5 H 0.528930 0.468043 0.466666 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6143(4) 0.4112(3) 0.4326(2) 0.0433(12) Uani 1 1 d . . . . .
C7 C 0.5554(4) 0.4878(3) 0.3770(2) 0.0493(14) Uani 1 1 d . . . . .
C8 C 0.5493(3) 0.4980(3) 0.3277(2) 0.0482(14) Uani 1 1 d . . . . .
C9 C 0.5164(3) 0.5604(3) 0.3084(3) 0.0552(17) Uani 1 1 d . . . . .
H9 H 0.492765 0.597355 0.326260 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5191(3) 0.5673(3) 0.2626(3) 0.0601(19) Uani 1 1 d . . . . .
H10 H 0.496219 0.608971 0.248674 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5546(3) 0.5141(4) 0.2368(2) 0.0597(18) Uani 1 1 d . . . . .
H11 H 0.557397 0.518935 0.205339 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5866(3) 0.4524(3) 0.2585(2) 0.0503(15) Uani 1 1 d . . . . .
C13 C 0.6292(4) 0.3922(4) 0.2335(2) 0.0590(18) Uani 1 1 d . . . . .
C14 C 0.6981(4) 0.2823(4) 0.23791(19) 0.0507(14) Uani 1 1 d . . . . .
C15 C 0.7784(3) 0.2661(3) 0.24706(19) 0.0465(13) Uani 1 1 d . . . . .
C16 C 0.8137(4) 0.2043(4) 0.2279(2) 0.0545(16) Uani 1 1 d . . . . .
H16 H 0.867939 0.193588 0.233821 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7705(4) 0.1594(5) 0.2008(3) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.794973 0.117530 0.188025 0.085 Uiso 1 1 calc R U . . .
C18 C 0.6903(4) 0.1743(5) 0.1915(3) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.660440 0.143150 0.172476 0.095 Uiso 1 1 calc R U . . .
C19 C 0.6559(4) 0.2350(5) 0.2104(2) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.601541 0.244999 0.204510 0.085 Uiso 1 1 calc R U . . .
C20 C 0.9274(4) 0.2891(4) 0.2848(2) 0.0595(17) Uani 1 1 d . . . . .
H20A H 0.949070 0.286243 0.254600 0.089 Uiso 1 1 calc R U . . .
H20B H 0.925944 0.240016 0.297974 0.089 Uiso 1 1 calc R U . . .
H20C H 0.961011 0.320914 0.303095 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5043(3) 0.2023(3) 0.3775(2) 0.0482(14) Uani 1 1 d . . . . .
C22 C 0.5417(3) 0.2212(3) 0.4168(2) 0.0431(12) Uani 1 1 d . . . . .
H22 H 0.582634 0.256982 0.416335 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5209(4) 0.1889(3) 0.4573(2) 0.0536(15) Uani 1 1 d . . . . .
H23 H 0.547656 0.203044 0.483762 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4617(5) 0.1364(4) 0.4593(3) 0.076(2) Uani 1 1 d . . . . .
C25 C 0.4240(6) 0.1193(6) 0.4212(4) 0.102(3) Uani 1 1 d . . . . .
H25 H 0.382317 0.084285 0.421965 0.123 Uiso 1 1 calc R U . . .
C26 C 0.4437(5) 0.1507(5) 0.3814(3) 0.084(3) Uani 1 1 d . . . . .
H26 H 0.415047 0.136951 0.355467 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4416(7) 0.0990(5) 0.5038(4) 0.108(4) Uani 1 1 d . . . . .
H27A H 0.465395 0.050138 0.504468 0.162 Uiso 1 1 calc R U . . .
H27B H 0.383824 0.094909 0.506878 0.162 Uiso 1 1 calc R U . . .
H27C H 0.462852 0.128246 0.528461 0.162 Uiso 1 1 calc R U . . .
N4 N 0.8051(3) 0.5529(2) 0.36465(17) 0.0504(12) Uani 1 1 d . . . . .
C28 C 0.7872(4) 0.6334(3) 0.3573(2) 0.0530(15) Uani 1 1 d . . . . .
H28A H 0.819599 0.651185 0.332002 0.064 Uiso 1 1 calc R U . . .
H28B H 0.803774 0.660980 0.384151 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7004(4) 0.6501(3) 0.3479(3) 0.0606(17) Uani 1 1 d . . . . .
H29A H 0.685182 0.628393 0.319273 0.091 Uiso 1 1 calc R U . . .
H29B H 0.692717 0.703205 0.346604 0.091 Uiso 1 1 calc R U . . .
H29C H 0.667323 0.629565 0.371638 0.091 Uiso 1 1 calc R U . . .
C30 C 0.8944(4) 0.5466(3) 0.3687(2) 0.0567(16) Uani 1 1 d . . . . .
H30A H 0.911737 0.575142 0.394949 0.068 Uiso 1 1 calc R U . . .
H30B H 0.918803 0.569312 0.342014 0.068 Uiso 1 1 calc R U . . .
C31 C 0.9264(5) 0.4681(4) 0.3732(3) 0.074(2) Uani 1 1 d . . . . .
H31A H 0.912450 0.439961 0.346528 0.111 Uiso 1 1 calc R U . . .
H31B H 0.902716 0.444874 0.399482 0.111 Uiso 1 1 calc R U . . .
H31C H 0.984262 0.469409 0.376509 0.111 Uiso 1 1 calc R U . . .
C32 C 0.7734(4) 0.5072(3) 0.3260(2) 0.0527(15) Uani 1 1 d . . . . .
H32A H 0.783968 0.454975 0.332314 0.063 Uiso 1 1 calc R U . . .
H32B H 0.715033 0.513565 0.324422 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8082(5) 0.5257(4) 0.2811(2) 0.0616(17) Uani 1 1 d . . . . .
H33A H 0.782835 0.495611 0.258079 0.092 Uiso 1 1 calc R U . . .
H33B H 0.865480 0.515874 0.281361 0.092 Uiso 1 1 calc R U . . .
H33C H 0.799071 0.577483 0.274547 0.092 Uiso 1 1 calc R U . . .
C34 C 0.7639(5) 0.5250(3) 0.4059(2) 0.0602(18) Uani 1 1 d . . . . .
H34A H 0.774033 0.471815 0.408300 0.072 Uiso 1 1 calc R U . . .
H34B H 0.706004 0.531663 0.401955 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7881(6) 0.5607(4) 0.4497(2) 0.075(2) Uani 1 1 d . . . . .
H35A H 0.779113 0.613584 0.447792 0.113 Uiso 1 1 calc R U . . .
H35B H 0.844462 0.551254 0.455355 0.113 Uiso 1 1 calc R U . . .
H35C H 0.756171 0.540342 0.473976 0.113 Uiso 1 1 calc R U . . .
N5 N 0.3019(6) 0.3833(4) 0.3961(3) 0.087(2) Uani 1 1 d . U . . .
C36 C 0.3046(8) 0.4648(6) 0.4055(4) 0.124(4) Uani 1 1 d D U . . .
H36A H 0.359637 0.482730 0.401601 0.149 Uiso 1 1 calc R U . . .
H36B H 0.288757 0.473747 0.436776 0.149 Uiso 1 1 calc R U . . .
C37 C 0.2495(8) 0.5069(7) 0.3746(5) 0.145(5) Uani 1 1 d D U . . .
H37A H 0.197399 0.483073 0.373889 0.218 Uiso 1 1 calc R U . . .
H37B H 0.272068 0.507647 0.344478 0.218 Uiso 1 1 calc R U . . .
H37C H 0.243632 0.557139 0.385455 0.218 Uiso 1 1 calc R U . . .
C38 C 0.3148(6) 0.3648(6) 0.3515(4) 0.099(3) Uani 1 1 d D U . . .
H38A H 0.266926 0.378921 0.334325 0.119 Uiso 1 1 calc R U . . .
H38B H 0.319612 0.310941 0.349554 0.119 Uiso 1 1 calc R U . . .
C39 C 0.3871(5) 0.3984(6) 0.3285(4) 0.102(3) Uani 1 1 d D U . . .
H39A H 0.394414 0.375720 0.299247 0.153 Uiso 1 1 calc R U . . .
H39B H 0.434486 0.390067 0.346801 0.153 Uiso 1 1 calc R U . . .
H39C H 0.378797 0.451136 0.324829 0.153 Uiso 1 1 calc R U . . .
C40 C 0.3920(8) 0.3564(10) 0.4185(6) 0.083(5) Uani 0.5 1 d D U P A 1
H40A H 0.404602 0.306227 0.408396 0.100 Uiso 0.5 1 calc R U P A 1
H40B H 0.434424 0.389388 0.407666 0.100 Uiso 0.5 1 calc R U P A 1
C41 C 0.3900(11) 0.3582(10) 0.4690(6) 0.087(5) Uani 0.5 1 d D U P A 1
H41A H 0.378294 0.408044 0.479051 0.130 Uiso 0.5 1 calc R U P A 1
H41B H 0.441673 0.342879 0.480708 0.130 Uiso 0.5 1 calc R U P A 1
H41C H 0.348643 0.324914 0.479783 0.130 Uiso 0.5 1 calc R U P A 1
C42 C 0.2462(12) 0.3483(10) 0.4205(9) 0.111(6) Uani 0.5 1 d D U P A 1
H42A H 0.193554 0.369018 0.412955 0.133 Uiso 0.5 1 calc R U P A 1
H42B H 0.256240 0.358623 0.452378 0.133 Uiso 0.5 1 calc R U P A 1
C43 C 0.2429(10) 0.2639(7) 0.4139(7) 0.083(5) Uani 0.5 1 d D U P A 1
H43A H 0.253073 0.252130 0.382568 0.125 Uiso 0.5 1 calc R U P A 1
H43B H 0.190145 0.245897 0.422354 0.125 Uiso 0.5 1 calc R U P A 1
H43C H 0.283252 0.240596 0.432638 0.125 Uiso 0.5 1 calc R U P A 1
C40A C 0.3391(15) 0.3525(11) 0.4293(8) 0.106(6) Uani 0.5 1 d D U P A 2
H40C H 0.317223 0.370930 0.457744 0.127 Uiso 0.5 1 calc R U P A 2
H40D H 0.396171 0.365570 0.428067 0.127 Uiso 0.5 1 calc R U P A 2
C41A C 0.3300(18) 0.2682(12) 0.4272(11) 0.151(10) Uani 0.5 1 d D U P A 2
H41D H 0.370425 0.247834 0.407328 0.226 Uiso 0.5 1 calc R U P A 2
H41E H 0.277012 0.255887 0.415940 0.226 Uiso 0.5 1 calc R U P A 2
H41F H 0.336643 0.247729 0.457168 0.226 Uiso 0.5 1 calc R U P A 2
C42A C 0.1973(14) 0.3621(14) 0.4008(6) 0.106(6) Uani 0.5 1 d D U P A 2
H42C H 0.169380 0.385541 0.375516 0.127 Uiso 0.5 1 calc R U P A 2
H42D H 0.190889 0.308592 0.397371 0.127 Uiso 0.5 1 calc R U P A 2
C43A C 0.1553(17) 0.3853(18) 0.4441(8) 0.158(11) Uani 0.5 1 d D U P A 2
H43D H 0.099243 0.370962 0.442722 0.236 Uiso 0.5 1 calc R U P A 2
H43E H 0.180733 0.361202 0.469532 0.236 Uiso 0.5 1 calc R U P A 2
H43F H 0.159143 0.438440 0.447594 0.236 Uiso 0.5 1 calc R U P A 2
N6 N 1.0415(12) 0.271(2) 0.3862(6) 0.224(16) Uani 0.5 1 d . U P . .
C44 C 0.9882(12) 0.2283(11) 0.4085(6) 0.087(6) Uani 0.5 1 d . U P . .
C45 C 0.9266(10) 0.2145(18) 0.4356(7) 0.175(14) Uani 0.5 1 d . U P . .
H45A H 0.902552 0.167564 0.427505 0.262 Uiso 0.5 1 calc R U P . .
H45B H 0.886974 0.253475 0.432618 0.262 Uiso 0.5 1 calc R U P . .
H45C H 0.945252 0.212432 0.466517 0.262 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
Cd1 S1 2.5165(14) . ?
Cd1 S3 2.5253(17) . ?
Cd1 N1 2.365(4) . ?
Cd1 N2 2.336(4) . ?
Cd1 N3 2.347(5) . ?
S1 C1 1.770(5) . ?
S2 C15 1.744(6) . ?
S2 C20 1.808(6) . ?
S3 C21 1.761(7) . ?
O1 C7 1.262(7) . ?
O2 C13 1.242(8) . ?
N1 C6 1.385(8) . ?
N1 C7 1.330(7) . ?
N2 C8 1.349(8) . ?
N2 C12 1.318(8) . ?
N3 C13 1.321(8) . ?
N3 C14 1.403(8) . ?
C1 C2 1.390(8) . ?
C1 C6 1.421(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(8) . ?
C7 C8 1.493(9) . ?
C8 C9 1.396(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(8) . ?
C12 C13 1.514(9) . ?
C14 C15 1.411(8) . ?
C14 C19 1.390(10) . ?
C15 C16 1.400(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(11) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.383(9) . ?
C21 C26 1.395(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(9) . ?
C24 C25 1.345(13) . ?
C24 C27 1.539(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(13) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N4 C28 1.520(7) . ?
N4 C30 1.512(9) . ?
N4 C32 1.527(7) . ?
N4 C34 1.508(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.541(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.522(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N5 C36 1.519(11) . ?
N5 C38 1.397(11) . ?
N5 C40 1.730(18) . ?
N5 C42 1.35(2) . ?
N5 C40A 1.30(2) . ?
N5 C42A 1.81(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.520(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.528(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.515(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.558(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.551(16) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.539(16) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
N6 C44 1.36(4) . ?
C44 C45 1.34(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
S1 Cd1 S3 119.21(5) . . ?
N1 Cd1 S1 76.81(12) . . ?
N1 Cd1 S3 113.47(12) . . ?
N2 Cd1 S1 128.27(14) . . ?
N2 Cd1 S3 109.39(13) . . ?
N2 Cd1 N1 68.29(17) . . ?
N2 Cd1 N3 69.06(17) . . ?
N3 Cd1 S1 122.01(12) . . ?
N3 Cd1 S3 92.92(15) . . ?
N3 Cd1 N1 135.24(17) . . ?
C1 S1 Cd1 97.4(2) . . ?
C15 S2 C20 103.2(3) . . ?
C21 S3 Cd1 108.9(2) . . ?
C6 N1 Cd1 115.6(3) . . ?
C7 N1 Cd1 120.7(4) . . ?
C7 N1 C6 123.6(5) . . ?
C8 N2 Cd1 119.5(4) . . ?
C12 N2 Cd1 118.9(4) . . ?
C12 N2 C8 121.5(5) . . ?
C13 N3 Cd1 119.4(4) . . ?
C13 N3 C14 117.1(5) . . ?
C14 N3 Cd1 121.4(4) . . ?
C2 C1 S1 118.1(4) . . ?
C2 C1 C6 119.3(5) . . ?
C6 C1 S1 122.6(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
N1 C6 C1 117.8(5) . . ?
N1 C6 C5 124.1(5) . . ?
C5 C6 C1 118.0(6) . . ?
O1 C7 N1 128.9(6) . . ?
O1 C7 C8 116.8(5) . . ?
N1 C7 C8 114.1(5) . . ?
N2 C8 C7 116.5(5) . . ?
N2 C8 C9 120.5(6) . . ?
C9 C8 C7 122.8(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(6) . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 120.9(6) . . ?
N2 C12 C13 116.7(5) . . ?
C11 C12 C13 122.4(6) . . ?
O2 C13 N3 128.9(7) . . ?
O2 C13 C12 116.6(6) . . ?
N3 C13 C12 114.5(6) . . ?
N3 C14 C15 119.1(6) . . ?
C19 C14 N3 122.5(6) . . ?
C19 C14 C15 118.3(6) . . ?
C14 C15 S2 116.4(4) . . ?
C16 C15 S2 123.8(5) . . ?
C16 C15 C14 119.8(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(7) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(7) . . ?
C19 C18 H18 120.7 . . ?
C14 C19 H19 118.9 . . ?
C18 C19 C14 122.2(6) . . ?
C18 C19 H19 118.9 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S3 124.1(4) . . ?
C22 C21 C26 115.5(7) . . ?
C26 C21 S3 120.4(6) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(6) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(7) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 120.3(9) . . ?
C25 C24 C23 117.6(8) . . ?
C25 C24 C27 122.1(8) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.1(8) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 118.8 . . ?
C25 C26 C21 122.4(8) . . ?
C25 C26 H26 118.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N4 C32 110.5(5) . . ?
C30 N4 C28 106.4(4) . . ?
C30 N4 C32 111.5(5) . . ?
C34 N4 C28 110.8(5) . . ?
C34 N4 C30 111.5(6) . . ?
C34 N4 C32 106.2(4) . . ?
N4 C28 H28A 108.7 . . ?
N4 C28 H28B 108.7 . . ?
N4 C28 C29 114.4(5) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 108.5 . . ?
N4 C30 H30B 108.5 . . ?
N4 C30 C31 115.1(6) . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 108.5 . . ?
N4 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 N4 114.9(5) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 108.2 . . ?
N4 C34 H34B 108.2 . . ?
N4 C34 C35 116.1(6) . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 N5 C40 100.4(9) . . ?
C36 N5 C42A 103.0(11) . . ?
C38 N5 C36 114.3(8) . . ?
C38 N5 C40 99.7(8) . . ?
C38 N5 C42A 100.1(9) . . ?
C42 N5 C36 112.6(11) . . ?
C42 N5 C38 120.9(13) . . ?
C42 N5 C40 105.2(13) . . ?
C40A N5 C36 105.5(12) . . ?
C40A N5 C38 123.6(15) . . ?
C40A N5 C42A 108.4(15) . . ?
N5 C36 H36A 109.3 . . ?
N5 C36 H36B 109.3 . . ?
N5 C36 C37 111.5(10) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 108.0 . . ?
N5 C38 H38B 108.0 . . ?
N5 C38 C39 117.2(8) . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.4 . . ?
N5 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 N5 111.3(11) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 H42A 108.5 . . ?
N5 C42 H42B 108.5 . . ?
N5 C42 C43 115.1(16) . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C40A H40C 109.5 . . ?
N5 C40A H40D 109.5 . . ?
N5 C40A C41A 110.5(19) . . ?
H40C C40A H40D 108.1 . . ?
C41A C40A H40C 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
N5 C42A H42C 108.0 . . ?
N5 C42A H42D 108.0 . . ?
H42C C42A H42D 107.3 . . ?
C43A C42A N5 117.1(19) . . ?
C43A C42A H42C 108.0 . . ?
C43A C42A H42D 108.0 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45 C44 N6 156(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
Cd1 S1 C1 C2 158.5(5) . . . . ?
Cd1 S1 C1 C6 -22.8(5) . . . . ?
Cd1 S3 C21 C22 -8.2(5) . . . . ?
Cd1 S3 C21 C26 173.4(6) . . . . ?
Cd1 N1 C6 C1 22.9(6) . . . . ?
Cd1 N1 C6 C5 -154.0(5) . . . . ?
Cd1 N1 C7 O1 179.1(6) . . . . ?
Cd1 N1 C7 C8 -5.5(7) . . . . ?
Cd1 N2 C8 C7 8.4(7) . . . . ?
Cd1 N2 C8 C9 -176.4(4) . . . . ?
Cd1 N2 C12 C11 176.5(4) . . . . ?
Cd1 N2 C12 C13 -5.6(7) . . . . ?
Cd1 N3 C13 O2 -169.2(7) . . . . ?
Cd1 N3 C13 C12 12.3(8) . . . . ?
Cd1 N3 C14 C15 -72.1(7) . . . . ?
Cd1 N3 C14 C19 103.3(7) . . . . ?
S1 C1 C2 C3 178.8(7) . . . . ?
S1 C1 C6 N1 2.6(7) . . . . ?
S1 C1 C6 C5 179.7(5) . . . . ?
S2 C15 C16 C17 179.0(6) . . . . ?
S3 C21 C22 C23 -177.0(4) . . . . ?
S3 C21 C26 C25 176.8(8) . . . . ?
O1 C7 C8 N2 174.2(6) . . . . ?
O1 C7 C8 C9 -0.9(9) . . . . ?
N1 C7 C8 N2 -1.8(8) . . . . ?
N1 C7 C8 C9 -176.9(5) . . . . ?
N2 C8 C9 C10 0.1(9) . . . . ?
N2 C12 C13 O2 176.9(7) . . . . ?
N2 C12 C13 N3 -4.4(9) . . . . ?
N3 C14 C15 S2 -3.0(8) . . . . ?
N3 C14 C15 C16 176.7(6) . . . . ?
N3 C14 C19 C18 -176.6(7) . . . . ?
C1 C2 C3 C4 1.3(14) . . . . ?
C2 C1 C6 N1 -178.7(6) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C3 C4 C5 C6 -0.6(14) . . . . ?
C4 C5 C6 N1 178.8(7) . . . . ?
C4 C5 C6 C1 1.9(10) . . . . ?
C6 N1 C7 O1 -5.1(10) . . . . ?
C6 N1 C7 C8 170.3(5) . . . . ?
C6 C1 C2 C3 0.1(10) . . . . ?
C7 N1 C6 C1 -153.2(5) . . . . ?
C7 N1 C6 C5 29.9(9) . . . . ?
C7 C8 C9 C10 174.9(5) . . . . ?
C8 N2 C12 C11 -0.9(9) . . . . ?
C8 N2 C12 C13 177.1(5) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C10 C11 C12 N2 -0.1(9) . . . . ?
C10 C11 C12 C13 -178.0(6) . . . . ?
C11 C12 C13 O2 -5.2(10) . . . . ?
C11 C12 C13 N3 173.5(6) . . . . ?
C12 N2 C8 C7 -174.2(5) . . . . ?
C12 N2 C8 C9 0.9(9) . . . . ?
C13 N3 C14 C15 124.8(7) . . . . ?
C13 N3 C14 C19 -59.8(9) . . . . ?
C14 N3 C13 O2 -5.7(11) . . . . ?
C14 N3 C13 C12 175.8(6) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C15 C14 C19 C18 -1.2(11) . . . . ?
C15 C16 C17 C18 0.2(12) . . . . ?
C16 C17 C18 C19 -0.3(13) . . . . ?
C17 C18 C19 C14 0.8(13) . . . . ?
C19 C14 C15 S2 -178.6(5) . . . . ?
C19 C14 C15 C16 1.1(9) . . . . ?
C20 S2 C15 C14 -178.4(5) . . . . ?
C20 S2 C15 C16 1.9(6) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C21 C26 C25 -1.8(12) . . . . ?
C22 C23 C24 C25 -1.6(12) . . . . ?
C22 C23 C24 C27 177.5(7) . . . . ?
C23 C24 C25 C26 1.4(15) . . . . ?
C24 C25 C26 C21 0.3(17) . . . . ?
C26 C21 C22 C23 1.5(9) . . . . ?
C27 C24 C25 C26 -177.7(9) . . . . ?
C28 N4 C30 C31 -176.1(6) . . . . ?
C28 N4 C32 C33 60.6(7) . . . . ?
C28 N4 C34 C35 -61.9(8) . . . . ?
C30 N4 C28 C29 174.2(6) . . . . ?
C30 N4 C32 C33 -57.5(7) . . . . ?
C30 N4 C34 C35 56.3(8) . . . . ?
C32 N4 C28 C29 53.0(7) . . . . ?
C32 N4 C30 C31 -55.6(7) . . . . ?
C32 N4 C34 C35 178.0(6) . . . . ?
C34 N4 C28 C29 -64.4(8) . . . . ?
C34 N4 C30 C31 62.9(7) . . . . ?
C34 N4 C32 C33 -179.1(6) . . . . ?
C36 N5 C38 C39 49.8(14) . . . . ?
C36 N5 C40 C41 72.7(14) . . . . ?
C36 N5 C42 C43 -177.5(15) . . . . ?
C36 N5 C40A C41A 171.7(19) . . . . ?
C36 N5 C42A C43A -54(2) . . . . ?
C38 N5 C36 C37 52.4(14) . . . . ?
C38 N5 C40 C41 -170.2(12) . . . . ?
C38 N5 C42 C43 42(2) . . . . ?
C38 N5 C40A C41A -54(3) . . . . ?
C38 N5 C42A C43A -171(2) . . . . ?
C40 N5 C36 C37 158.1(10) . . . . ?
C40 N5 C38 C39 -56.3(12) . . . . ?
C40 N5 C42 C43 -69(2) . . . . ?
C42 N5 C36 C37 -90.5(16) . . . . ?
C42 N5 C38 C39 -170.7(13) . . . . ?
C42 N5 C40 C41 -44.3(17) . . . . ?
C40A N5 C36 C37 -168.6(16) . . . . ?
C40A N5 C38 C39 -80.8(17) . . . . ?
C40A N5 C42A C43A 58(3) . . . . ?
C42A N5 C36 C37 -55.1(12) . . . . ?
C42A N5 C38 C39 159.0(12) . . . . ?
C42A N5 C40A C41A 62(2) . . . . ?

_olex2_submission_original_sample_id 'MS-03-151 [Et4N]2[3Me-Cd(Stol)]'
_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_ms04102a_c
_database_code_depnum_ccdc_archive 'CCDC 2521020'
loop_
_audit_author_name
_audit_author_address
'Muhammad Sohail'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2026-01-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2026-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '[Et4N]2[LMeHgStol]'
_chemical_formula_moiety         'C27 H21 Hg N3 O2 S3, 2(C8 H20 N)'
_chemical_formula_sum            'C43 H61 Hg N5 O2 S3'
_chemical_formula_weight         976.73
_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'
Hg Hg -2.3894 9.2266 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.8803(8)
_cell_length_b                   18.3305(8)
_cell_length_c                   29.6825(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9184.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.832
_cell_measurement_theta_min      2.611
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            447582
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8161
_reflns_number_total             9375
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+64.8868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1064
_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.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,
 H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_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
Hg2 Hg 0.36465(2) 0.33113(2) 0.66351(2) 0.03578(8) Uani 1 1 d . . . . .
S1 S 0.26347(8) 0.32754(8) 0.60369(5) 0.0335(3) Uani 1 1 d . . . . .
S2 S 0.17189(10) 0.31896(10) 0.71617(6) 0.0454(4) Uani 1 1 d . . . . .
S3 S 0.47120(11) 0.23939(10) 0.67578(6) 0.0493(4) Uani 1 1 d . . . . .
O1 O 0.4709(4) 0.5400(3) 0.60158(19) 0.077(2) Uani 1 1 d . . . . .
O2 O 0.3704(4) 0.3892(4) 0.81164(17) 0.0764(18) Uani 1 1 d . . . . .
N1 N 0.4037(3) 0.4304(3) 0.61109(17) 0.0352(11) Uani 1 1 d . . . . .
N2 N 0.4122(3) 0.4440(3) 0.69944(19) 0.0393(12) Uani 1 1 d . . . . .
N3 N 0.3346(3) 0.3379(3) 0.74293(18) 0.0452(13) Uani 1 1 d . . . . .
C1 C 0.3196(4) 0.3656(3) 0.5593(2) 0.0354(13) Uani 1 1 d . . . . .
C2 C 0.2996(5) 0.3476(4) 0.5156(2) 0.0558(19) Uani 1 1 d . . . . .
H2 H 0.257479 0.314118 0.510557 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3391(6) 0.3768(5) 0.4787(3) 0.076(3) Uani 1 1 d . . . . .
H3 H 0.322635 0.365368 0.448946 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4026(6) 0.4227(5) 0.4861(3) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.431395 0.441339 0.461107 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4251(4) 0.4422(4) 0.5294(2) 0.0485(17) Uani 1 1 d . . . . .
H5 H 0.468589 0.474302 0.533840 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3841(4) 0.4146(3) 0.5666(2) 0.0370(14) Uani 1 1 d . . . . .
C7 C 0.4411(4) 0.4894(3) 0.6247(2) 0.0421(15) Uani 1 1 d . . . . .
C8 C 0.4452(3) 0.4967(3) 0.6750(2) 0.0386(14) Uani 1 1 d . . . . .
C9 C 0.4797(3) 0.5574(3) 0.6961(3) 0.0453(17) Uani 1 1 d . . . . .
H9 H 0.504035 0.594781 0.678725 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4777(4) 0.5618(4) 0.7427(3) 0.0487(18) Uani 1 1 d . . . . .
H10 H 0.501040 0.602344 0.757610 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4418(4) 0.5075(4) 0.7676(3) 0.0505(18) Uani 1 1 d . . . . .
H11 H 0.438936 0.510279 0.799502 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4098(4) 0.4482(4) 0.7443(2) 0.0459(16) Uani 1 1 d . . . . .
C13 C 0.3693(4) 0.3862(4) 0.7692(2) 0.0504(17) Uani 1 1 d . . . . .
C14 C 0.3008(4) 0.2762(4) 0.7632(2) 0.0457(16) Uani 1 1 d . . . . .
C15 C 0.3420(4) 0.2296(5) 0.7914(2) 0.0553(19) Uani 1 1 d . . . . .
H15 H 0.395180 0.241337 0.798949 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3094(5) 0.1668(5) 0.8091(2) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.339488 0.135914 0.828260 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2308(4) 0.1497(5) 0.7981(3) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.207115 0.106655 0.809792 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1877(4) 0.1954(4) 0.7702(2) 0.0476(17) Uani 1 1 d . . . . .
H18 H 0.134352 0.183587 0.763172 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2213(4) 0.2580(4) 0.7524(2) 0.0423(15) Uani 1 1 d . . . . .
C20 C 0.0739(4) 0.2809(4) 0.7124(3) 0.0565(19) Uani 1 1 d . . . . .
H20A H 0.041018 0.311721 0.692945 0.085 Uiso 1 1 calc R U . . .
H20B H 0.050284 0.278656 0.742564 0.085 Uiso 1 1 calc R U . . .
H20C H 0.076860 0.231645 0.699720 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4961(4) 0.2045(3) 0.6224(3) 0.0476(17) Uani 1 1 d . . . . .
C22 C 0.4581(4) 0.2223(3) 0.5827(2) 0.0422(15) Uani 1 1 d . . . . .
H22 H 0.416511 0.257225 0.583263 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4794(5) 0.1900(4) 0.5418(3) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.451361 0.203608 0.515326 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5390(6) 0.1397(6) 0.5383(4) 0.084(3) Uani 1 1 d . . . . .
C25 C 0.5780(6) 0.1239(6) 0.5769(5) 0.103(4) Uani 1 1 d . . . . .
H25 H 0.620880 0.090344 0.575504 0.123 Uiso 1 1 calc R U . . .
C26 C 0.5587(5) 0.1543(5) 0.6190(4) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.587980 0.141023 0.645110 0.087 Uiso 1 1 calc R U . . .
C27 C 0.5623(8) 0.1037(7) 0.4943(5) 0.138(6) Uani 1 1 d . . . . .
H27A H 0.515612 0.080793 0.480705 0.207 Uiso 1 1 calc R U . . .
H27B H 0.602752 0.066567 0.500040 0.207 Uiso 1 1 calc R U . . .
H27C H 0.583523 0.140639 0.473681 0.207 Uiso 1 1 calc R U . . .
N4 N 0.3095(3) 0.0502(3) 0.63391(19) 0.0431(13) Uani 1 1 d . . . . .
C28 C 0.3075(5) 0.0189(4) 0.7181(2) 0.0551(18) Uani 1 1 d . . . . .
H28A H 0.278863 -0.010866 0.740152 0.083 Uiso 1 1 calc R U . . .
H28B H 0.299592 0.070713 0.724994 0.083 Uiso 1 1 calc R U . . .
H28C H 0.364131 0.007392 0.719458 0.083 Uiso 1 1 calc R U . . .
C29 C 0.2764(4) 0.0028(3) 0.6712(2) 0.0449(16) Uani 1 1 d . . . . .
H29A H 0.288187 -0.048803 0.663922 0.054 Uiso 1 1 calc R U . . .
H29B H 0.218010 0.008273 0.671488 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4304(5) -0.0332(4) 0.6271(3) 0.059(2) Uani 1 1 d . . . . .
H30A H 0.418096 -0.061290 0.654319 0.089 Uiso 1 1 calc R U . . .
H30B H 0.487969 -0.031036 0.623034 0.089 Uiso 1 1 calc R U . . .
H30C H 0.406201 -0.056872 0.600900 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3979(4) 0.0433(4) 0.6319(3) 0.0486(17) Uani 1 1 d . . . . .
H31A H 0.420355 0.064999 0.659603 0.058 Uiso 1 1 calc R U . . .
H31B H 0.417229 0.072589 0.606093 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2950(5) 0.0631(5) 0.5484(3) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.278338 0.114155 0.550548 0.098 Uiso 1 1 calc R U . . .
H32B H 0.269240 0.040192 0.522375 0.098 Uiso 1 1 calc R U . . .
H32C H 0.352599 0.060714 0.544711 0.098 Uiso 1 1 calc R U . . .
C33 C 0.2717(5) 0.0237(4) 0.5902(2) 0.0505(18) Uani 1 1 d . . . . .
H33A H 0.285063 -0.028534 0.586369 0.061 Uiso 1 1 calc R U . . .
H33B H 0.213471 0.027093 0.593470 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2039(4) 0.1468(4) 0.6479(3) 0.0551(19) Uani 1 1 d . . . . .
H34A H 0.184474 0.123666 0.675592 0.083 Uiso 1 1 calc R U . . .
H34B H 0.174483 0.127670 0.622034 0.083 Uiso 1 1 calc R U . . .
H34C H 0.196225 0.199665 0.649912 0.083 Uiso 1 1 calc R U . . .
C35 C 0.2909(4) 0.1303(3) 0.6422(3) 0.0474(17) Uani 1 1 d . . . . .
H35A H 0.319389 0.146329 0.669649 0.057 Uiso 1 1 calc R U . . .
H35B H 0.311485 0.159220 0.616598 0.057 Uiso 1 1 calc R U . . .
N5 N 0.6847(4) 0.3801(3) 0.6021(2) 0.0559(16) Uani 1 1 d . . . . .
C36 C 0.7519(8) 0.5001(6) 0.6215(5) 0.127(5) Uani 1 1 d . . . . .
H36A H 0.742447 0.491833 0.653687 0.190 Uiso 1 1 calc R U . . .
H36B H 0.750956 0.552627 0.615296 0.190 Uiso 1 1 calc R U . . .
H36C H 0.803717 0.480173 0.613179 0.190 Uiso 1 1 calc R U . . .
C37 C 0.6865(7) 0.4619(5) 0.5937(4) 0.096(4) Uani 1 1 d . . . . .
H37A H 0.634347 0.482988 0.601692 0.115 Uiso 1 1 calc R U . . .
H37B H 0.695755 0.470977 0.561264 0.115 Uiso 1 1 calc R U . . .
C38 C 0.6135(8) 0.3563(6) 0.5273(4) 0.102(4) Uani 1 1 d . . . . .
H38A H 0.620952 0.407331 0.518416 0.153 Uiso 1 1 calc R U . . .
H38B H 0.563407 0.338173 0.514967 0.153 Uiso 1 1 calc R U . . .
H38C H 0.657405 0.326861 0.515668 0.153 Uiso 1 1 calc R U . . .
C39 C 0.6117(7) 0.3513(6) 0.5758(4) 0.094(3) Uani 1 1 d . . . . .
H39A H 0.604091 0.299355 0.583928 0.112 Uiso 1 1 calc R U . . .
H39B H 0.564461 0.378149 0.586570 0.112 Uiso 1 1 calc R U . . .
C40 C 0.6096(6) 0.4020(5) 0.6747(3) 0.076(3) Uani 1 1 d . . . . .
H40A H 0.607701 0.384351 0.705819 0.113 Uiso 1 1 calc R U . . .
H40B H 0.558885 0.392083 0.659848 0.113 Uiso 1 1 calc R U . . .
H40C H 0.619732 0.454640 0.674581 0.113 Uiso 1 1 calc R U . . .
C41 C 0.6748(6) 0.3636(5) 0.6498(4) 0.084(3) Uani 1 1 d . . . . .
H41A H 0.725315 0.374841 0.665263 0.101 Uiso 1 1 calc R U . . .
H41B H 0.665831 0.310435 0.652776 0.101 Uiso 1 1 calc R U . . .
C42 C 0.7539(8) 0.2618(6) 0.5870(5) 0.127(5) Uani 1 1 d . . . . .
H42A H 0.744891 0.245902 0.618101 0.191 Uiso 1 1 calc R U . . .
H42B H 0.803383 0.240493 0.575802 0.191 Uiso 1 1 calc R U . . .
H42C H 0.709735 0.245651 0.568030 0.191 Uiso 1 1 calc R U . . .
C43 C 0.7600(7) 0.3498(7) 0.5854(5) 0.131(5) Uani 1 1 d . . . . .
H43A H 0.804421 0.366703 0.604584 0.157 Uiso 1 1 calc R U . . .
H43B H 0.769808 0.366405 0.554184 0.157 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
Hg2 S1 2.4645(15) . ?
Hg2 S3 2.4891(18) . ?
Hg2 N1 2.483(5) . ?
Hg2 N2 2.463(5) . ?
Hg2 N3 2.414(5) . ?
S1 C1 1.767(6) . ?
S2 C19 1.762(7) . ?
S2 C20 1.799(7) . ?
S3 C21 1.760(8) . ?
O1 C7 1.258(8) . ?
O2 C13 1.261(8) . ?
N1 C6 1.391(8) . ?
N1 C7 1.315(7) . ?
N2 C8 1.329(8) . ?
N2 C12 1.333(9) . ?
N3 C13 1.318(8) . ?
N3 C14 1.401(8) . ?
C1 C2 1.383(9) . ?
C1 C6 1.427(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C7 C8 1.501(9) . ?
C8 C9 1.403(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(9) . ?
C12 C13 1.517(10) . ?
C14 C15 1.384(10) . ?
C14 C19 1.420(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.380(10) . ?
C21 C26 1.404(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(12) . ?
C24 C25 1.353(15) . ?
C24 C27 1.514(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(14) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N4 C29 1.514(8) . ?
N4 C31 1.500(9) . ?
N4 C33 1.524(8) . ?
N4 C35 1.520(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.518(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.512(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.489(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.509(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N5 C37 1.519(11) . ?
N5 C39 1.552(12) . ?
N5 C41 1.459(12) . ?
N5 C43 1.473(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.547(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.442(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.499(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.618(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
S1 Hg2 S3 126.02(5) . . ?
S1 Hg2 N1 75.66(12) . . ?
N1 Hg2 S3 113.26(12) . . ?
N2 Hg2 S1 124.09(14) . . ?
N2 Hg2 S3 105.59(13) . . ?
N2 Hg2 N1 64.46(17) . . ?
N3 Hg2 S1 123.99(13) . . ?
N3 Hg2 S3 92.49(15) . . ?
N3 Hg2 N1 129.06(17) . . ?
N3 Hg2 N2 66.60(18) . . ?
C1 S1 Hg2 98.9(2) . . ?
C19 S2 C20 103.1(3) . . ?
C21 S3 Hg2 106.7(2) . . ?
C6 N1 Hg2 112.3(3) . . ?
C7 N1 Hg2 122.5(4) . . ?
C7 N1 C6 125.2(5) . . ?
C8 N2 Hg2 120.7(4) . . ?
C8 N2 C12 121.1(6) . . ?
C12 N2 Hg2 118.0(4) . . ?
C13 N3 Hg2 121.2(4) . . ?
C13 N3 C14 118.0(6) . . ?
C14 N3 Hg2 117.6(4) . . ?
C2 C1 S1 118.3(5) . . ?
C2 C1 C6 118.7(6) . . ?
C6 C1 S1 123.0(5) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(7) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C1 117.1(5) . . ?
N1 C6 C5 123.8(6) . . ?
C5 C6 C1 119.0(6) . . ?
O1 C7 N1 129.1(7) . . ?
O1 C7 C8 117.3(6) . . ?
N1 C7 C8 113.6(6) . . ?
N2 C8 C7 117.3(5) . . ?
N2 C8 C9 120.4(6) . . ?
C9 C8 C7 122.2(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(6) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(7) . . ?
C12 C11 H11 121.1 . . ?
N2 C12 C11 121.8(7) . . ?
N2 C12 C13 117.3(6) . . ?
C11 C12 C13 121.0(6) . . ?
O2 C13 N3 128.8(7) . . ?
O2 C13 C12 116.6(6) . . ?
N3 C13 C12 114.5(6) . . ?
N3 C14 C19 118.6(6) . . ?
C15 C14 N3 123.6(6) . . ?
C15 C14 C19 117.7(6) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.0(7) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(8) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 S2 115.8(5) . . ?
C18 C19 S2 124.4(5) . . ?
C18 C19 C14 119.8(7) . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S3 124.8(5) . . ?
C22 C21 C26 116.4(8) . . ?
C26 C21 S3 118.8(7) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(9) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C27 123.3(11) . . ?
C25 C24 C23 116.0(9) . . ?
C25 C24 C27 120.7(10) . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 123.7(8) . . ?
C26 C25 H25 118.2 . . ?
C21 C26 C25 119.8(9) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 N4 C33 106.5(5) . . ?
C29 N4 C35 111.1(5) . . ?
C31 N4 C29 110.4(5) . . ?
C31 N4 C33 110.7(6) . . ?
C31 N4 C35 107.1(5) . . ?
C35 N4 C33 111.1(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
N4 C29 C28 115.5(5) . . ?
N4 C29 H29A 108.4 . . ?
N4 C29 H29B 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N4 C31 C30 116.4(6) . . ?
N4 C31 H31A 108.2 . . ?
N4 C31 H31B 108.2 . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N4 C33 H33A 108.2 . . ?
N4 C33 H33B 108.2 . . ?
C32 C33 N4 116.4(6) . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N4 C35 H35A 108.7 . . ?
N4 C35 H35B 108.7 . . ?
C34 C35 N4 114.3(5) . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 N5 C39 105.6(8) . . ?
C41 N5 C37 111.5(7) . . ?
C41 N5 C39 109.1(7) . . ?
C41 N5 C43 110.3(9) . . ?
C43 N5 C37 107.4(8) . . ?
C43 N5 C39 112.9(8) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
N5 C37 C36 112.0(10) . . ?
N5 C37 H37A 109.2 . . ?
N5 C37 H37B 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N5 C39 H39A 107.9 . . ?
N5 C39 H39B 107.9 . . ?
C38 C39 N5 117.6(9) . . ?
C38 C39 H39A 107.9 . . ?
C38 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
N5 C41 C40 117.7(8) . . ?
N5 C41 H41A 107.9 . . ?
N5 C41 H41B 107.9 . . ?
C40 C41 H41A 107.9 . . ?
C40 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
N5 C43 C42 108.1(10) . . ?
N5 C43 H43A 110.1 . . ?
N5 C43 H43B 110.1 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?

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
Hg2 S1 C1 C2 153.7(5) . . . . ?
Hg2 S1 C1 C6 -26.9(5) . . . . ?
Hg2 S3 C21 C22 -4.4(6) . . . . ?
Hg2 S3 C21 C26 176.2(5) . . . . ?
Hg2 N1 C6 C1 25.9(6) . . . . ?
Hg2 N1 C6 C5 -152.2(5) . . . . ?
Hg2 N1 C7 O1 172.4(6) . . . . ?
Hg2 N1 C7 C8 -9.8(7) . . . . ?
Hg2 N2 C8 C7 9.0(7) . . . . ?
Hg2 N2 C8 C9 -173.3(4) . . . . ?
Hg2 N2 C12 C11 174.4(5) . . . . ?
Hg2 N2 C12 C13 -6.6(8) . . . . ?
Hg2 N3 C13 O2 -167.1(7) . . . . ?
Hg2 N3 C13 C12 16.1(9) . . . . ?
Hg2 N3 C14 C15 105.6(7) . . . . ?
Hg2 N3 C14 C19 -71.0(7) . . . . ?
S1 C1 C2 C3 178.0(7) . . . . ?
S1 C1 C6 N1 1.9(8) . . . . ?
S1 C1 C6 C5 -179.9(5) . . . . ?
S3 C21 C22 C23 -177.4(5) . . . . ?
S3 C21 C26 C25 177.9(7) . . . . ?
O1 C7 C8 N2 178.6(6) . . . . ?
O1 C7 C8 C9 0.8(10) . . . . ?
N1 C7 C8 N2 0.5(8) . . . . ?
N1 C7 C8 C9 -177.3(6) . . . . ?
N2 C8 C9 C10 -0.9(9) . . . . ?
N2 C12 C13 O2 177.1(7) . . . . ?
N2 C12 C13 N3 -5.8(9) . . . . ?
N3 C14 C15 C16 -176.2(7) . . . . ?
N3 C14 C19 S2 -2.9(8) . . . . ?
N3 C14 C19 C18 176.8(6) . . . . ?
C1 C2 C3 C4 3.0(15) . . . . ?
C2 C1 C6 N1 -178.7(6) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
C2 C3 C4 C5 -2.7(16) . . . . ?
C3 C4 C5 C6 0.8(14) . . . . ?
C4 C5 C6 N1 178.9(7) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
C6 N1 C7 O1 -5.1(11) . . . . ?
C6 N1 C7 C8 172.6(5) . . . . ?
C6 C1 C2 C3 -1.4(12) . . . . ?
C7 N1 C6 C1 -156.4(6) . . . . ?
C7 N1 C6 C5 25.5(10) . . . . ?
C7 C8 C9 C10 176.8(6) . . . . ?
C8 N2 C12 C11 -0.3(10) . . . . ?
C8 N2 C12 C13 178.7(6) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C10 C11 C12 N2 -1.1(10) . . . . ?
C10 C11 C12 C13 180.0(6) . . . . ?
C11 C12 C13 O2 -4.0(11) . . . . ?
C11 C12 C13 N3 173.2(6) . . . . ?
C12 N2 C8 C7 -176.5(6) . . . . ?
C12 N2 C8 C9 1.2(9) . . . . ?
C13 N3 C14 C15 -54.5(10) . . . . ?
C13 N3 C14 C19 128.9(7) . . . . ?
C14 N3 C13 O2 -7.8(12) . . . . ?
C14 N3 C13 C12 175.5(6) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C15 C14 C19 S2 -179.7(5) . . . . ?
C15 C14 C19 C18 0.0(10) . . . . ?
C15 C16 C17 C18 -0.2(12) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C17 C18 C19 S2 179.2(6) . . . . ?
C17 C18 C19 C14 -0.5(10) . . . . ?
C19 C14 C15 C16 0.4(11) . . . . ?
C20 S2 C19 C14 -177.7(5) . . . . ?
C20 S2 C19 C18 2.6(7) . . . . ?
C21 C22 C23 C24 -0.5(12) . . . . ?
C22 C21 C26 C25 -1.6(12) . . . . ?
C22 C23 C24 C25 -1.6(14) . . . . ?
C22 C23 C24 C27 179.4(10) . . . . ?
C23 C24 C25 C26 2.0(17) . . . . ?
C24 C25 C26 C21 -0.4(16) . . . . ?
C26 C21 C22 C23 2.0(10) . . . . ?
C27 C24 C25 C26 -179.0(11) . . . . ?
C29 N4 C31 C30 54.7(8) . . . . ?
C29 N4 C33 C32 179.5(7) . . . . ?
C29 N4 C35 C34 -56.1(8) . . . . ?
C31 N4 C29 C28 58.6(8) . . . . ?
C31 N4 C33 C32 -60.5(8) . . . . ?
C31 N4 C35 C34 -176.7(7) . . . . ?
C33 N4 C29 C28 178.9(6) . . . . ?
C33 N4 C31 C30 -62.9(8) . . . . ?
C33 N4 C35 C34 62.3(8) . . . . ?
C35 N4 C29 C28 -60.0(8) . . . . ?
C35 N4 C31 C30 175.8(6) . . . . ?
C35 N4 C33 C32 58.4(8) . . . . ?
C37 N5 C39 C38 65.7(11) . . . . ?
C37 N5 C41 C40 49.2(11) . . . . ?
C37 N5 C43 C42 -171.4(10) . . . . ?
C39 N5 C37 C36 174.6(9) . . . . ?
C39 N5 C41 C40 -67.0(10) . . . . ?
C39 N5 C43 C42 -55.4(13) . . . . ?
C41 N5 C37 C36 56.3(11) . . . . ?
C41 N5 C39 C38 -174.4(9) . . . . ?
C41 N5 C43 C42 66.9(12) . . . . ?
C43 N5 C37 C36 -64.7(12) . . . . ?
C43 N5 C39 C38 -51.4(13) . . . . ?
C43 N5 C41 C40 168.5(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.008 0.224 0.085 108.7 22.0 ?
2 -0.008 0.276 0.585 108.7 25.7 ?
3 0.008 0.724 0.415 108.7 21.9 ?
4 0.008 0.776 0.915 108.7 25.2 ?
5 0.508 0.776 0.585 108.7 26.3 ?
6 0.508 0.724 0.085 108.7 26.2 ?
7 0.492 0.224 0.415 108.7 21.9 ?
8 0.492 0.276 0.915 108.7 21.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id MS-04-102
_olex2_submission_special_instructions 'No special instructions were received'
