# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2383946'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H34 Br2 Cu2 N6 S1.978'
_chemical_formula_sum            'C37 H34 Br2 Cu2 N6 S1.98'
_chemical_formula_weight         913.01
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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                   10.3032(7)
_cell_length_b                   14.4037(10)
_cell_length_c                   15.4154(10)
_cell_angle_alpha                73.897(2)
_cell_angle_beta                 77.002(2)
_cell_angle_gamma                89.100(2)
_cell_volume                     2139.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      25.924
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1885 before and 0.1007 after correction.
The Ratio of minimum to maximum transmission is 0.5560.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             915
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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                6244
_reflns_number_total             9496
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.021
_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)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1232
_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. Others
 Fixed Sof: S2(0.989) S1(0.989)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C6(H6A,H6B), C23(H23A,H23B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C29(H29), C26(H26), C33(H33), C36(H36), C27(H27), C35(H35),
 C13(H13), C28(H28), C3(H3), C34(H34), C10(H10), C12(H12), C7(H7), C4(H4),
 C11(H11), C5(H5)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br4 Br 0.52563(4) 0.39492(3) 0.29885(3) 0.04814(12) Uani 1 1 d . . . . .
Br3 Br 0.79017(4) 0.46955(3) 0.78634(3) 0.04818(12) Uani 1 1 d . . . . .
Cu2 Cu 0.27430(5) 0.39178(4) 0.33359(3) 0.05267(15) Uani 1 1 d . . . . .
Cu1 Cu 0.56482(5) 0.43614(4) 0.77417(3) 0.05374(15) Uani 1 1 d . . . . .
S2 S 0.20759(11) 0.23998(7) 0.33477(6) 0.0441(2) Uani 0.989 1 d . . P . .
S1 S 0.53908(10) 0.32807(7) 0.69428(7) 0.0467(3) Uani 0.989 1 d . . P . .
N3 N 0.1337(3) 0.0968(2) 0.49592(18) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.3724(3) 0.1686(2) 0.74742(18) 0.0345(7) Uani 1 1 d . . . . .
N4 N 0.0232(3) 0.2275(2) 0.49617(19) 0.0352(7) Uani 1 1 d . . . . .
N1 N 0.2834(3) 0.2869(2) 0.80012(19) 0.0371(7) Uani 1 1 d . . . . .
N5 N 0.4399(3) 0.3957(2) 0.9038(2) 0.0408(7) Uani 1 1 d . . . . .
N6 N 0.2045(3) 0.4119(2) 0.46268(19) 0.0410(7) Uani 1 1 d . . . . .
C19 C 0.3188(3) 0.0046(2) 0.5526(2) 0.0288(7) Uani 1 1 d . . . . .
C31 C 0.2480(3) 0.0369(3) 0.4736(2) 0.0348(8) Uani 1 1 d . . . . .
H31A H 0.310890 0.073959 0.418334 0.042 Uiso 1 1 calc R U . . .
H31B H 0.216266 -0.019638 0.460498 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3691(3) 0.0728(2) 0.5889(2) 0.0310(7) Uani 1 1 d . . . . .
C25 C -0.0303(3) 0.1588(3) 0.5807(2) 0.0351(8) Uani 1 1 d . . . . .
C1 C 0.3968(3) 0.2608(2) 0.7490(2) 0.0329(8) Uani 1 1 d . . . . .
C30 C 0.0383(3) 0.0752(2) 0.5797(2) 0.0325(8) Uani 1 1 d . . . . .
C18 C 0.3367(3) -0.0937(2) 0.5881(2) 0.0326(8) Uani 1 1 d . . . . .
C24 C 0.1212(3) 0.1888(2) 0.4443(2) 0.0320(7) Uani 1 1 d . . . . .
C32 C 0.0794(4) 0.3844(2) 0.5137(2) 0.0373(8) Uani 1 1 d . . . . .
C17 C 0.4031(3) -0.1228(2) 0.6592(2) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.419132 -0.187936 0.680580 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2442(3) 0.1346(3) 0.7996(2) 0.0386(8) Uani 1 1 d . . . . .
C15 C 0.4295(3) 0.0403(2) 0.6640(2) 0.0328(8) Uani 1 1 d . . . . .
C9 C 0.3125(4) 0.3699(3) 0.9151(2) 0.0392(9) Uani 1 1 d . . . . .
C16 C 0.4466(3) -0.0579(3) 0.6998(2) 0.0356(8) Uani 1 1 d . . . . .
C6 C 0.2655(4) 0.3768(3) 0.8276(2) 0.0395(8) Uani 1 1 d . . . . .
H6A H 0.171846 0.391063 0.837438 0.047 Uiso 1 1 calc R U . . .
H6B H 0.314921 0.429665 0.777729 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1875(4) 0.2104(3) 0.8319(2) 0.0416(9) Uani 1 1 d . . . . .
C37 C 0.3576(4) 0.1798(2) 0.5475(2) 0.0397(8) Uani 1 1 d . . . . .
H37A H 0.366142 0.193197 0.481860 0.060 Uiso 1 1 calc R U . . .
H37B H 0.427038 0.215189 0.558971 0.060 Uiso 1 1 calc R U . . .
H37C H 0.272311 0.198914 0.575417 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0040(3) -0.0103(3) 0.6500(2) 0.0399(9) Uani 1 1 d . . . . .
H29 H 0.050016 -0.066117 0.648680 0.048 Uiso 1 1 calc R U . . .
C26 C -0.1356(4) 0.1606(3) 0.6550(3) 0.0479(10) Uani 1 1 d . . . . .
H26 H -0.181124 0.216495 0.657085 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0071(4) 0.3302(3) 0.4748(3) 0.0410(9) Uani 1 1 d . . . . .
H23A H -0.100382 0.336533 0.501399 0.049 Uiso 1 1 calc R U . . .
H23B H 0.008847 0.357772 0.408071 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2875(4) -0.1710(3) 0.5528(3) 0.0457(9) Uani 1 1 d . . . . .
H22A H 0.191928 -0.177951 0.571719 0.069 Uiso 1 1 calc R U . . .
H22B H 0.324772 -0.231299 0.577848 0.069 Uiso 1 1 calc R U . . .
H22C H 0.314284 -0.152991 0.486290 0.069 Uiso 1 1 calc R U . . .
C33 C 0.0336(4) 0.4028(3) 0.5985(3) 0.0486(10) Uani 1 1 d . . . . .
H33 H -0.053123 0.384063 0.632491 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2845(4) 0.4560(3) 0.4970(3) 0.0506(10) Uani 1 1 d . . . . .
H36 H 0.371147 0.474344 0.462578 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4775(4) 0.1121(3) 0.7065(3) 0.0425(9) Uani 1 1 d . . . . .
H14A H 0.521503 0.077365 0.754488 0.051 Uiso 1 1 calc R U . . .
H14B H 0.543550 0.156820 0.659101 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1685(4) 0.0768(3) 0.7240(3) 0.0531(11) Uani 1 1 d . . . . .
H27 H -0.237984 0.075902 0.774611 0.064 Uiso 1 1 calc R U . . .
C35 C 0.2451(5) 0.4761(3) 0.5817(3) 0.0551(11) Uani 1 1 d . . . . .
H35 H 0.303844 0.506905 0.603839 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4845(4) 0.3909(3) 0.9800(3) 0.0519(10) Uani 1 1 d . . . . .
H13 H 0.573680 0.407914 0.973118 0.062 Uiso 1 1 calc R U . . .
C28 C -0.1022(4) -0.0083(3) 0.7223(3) 0.0473(10) Uani 1 1 d . . . . .
H28 H -0.129919 -0.064353 0.770443 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1756(4) 0.0465(3) 0.8209(3) 0.0523(10) Uani 1 1 d . . . . .
H3 H 0.213056 -0.004661 0.799833 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1187(5) 0.4495(3) 0.6314(3) 0.0553(11) Uani 1 1 d . . . . .
H34 H 0.089348 0.462840 0.688117 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2268(4) 0.3396(3) 1.0022(3) 0.0545(11) Uani 1 1 d . . . . .
H10 H 0.138148 0.321636 1.008390 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4036(5) 0.3619(3) 1.0687(3) 0.0591(12) Uani 1 1 d . . . . .
H12 H 0.437807 0.359928 1.120095 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5087(4) -0.0977(3) 0.7814(3) 0.0547(11) Uani 1 1 d . . . . .
H21A H 0.518537 -0.165936 0.790760 0.082 Uiso 1 1 calc R U . . .
H21B H 0.452337 -0.086709 0.836027 0.082 Uiso 1 1 calc R U . . .
H21C H 0.594637 -0.065872 0.769528 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0584(4) 0.2022(4) 0.8857(3) 0.0604(12) Uani 1 1 d . . . . .
H7 H 0.020159 0.253295 0.906479 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0468(5) 0.0393(4) 0.8760(3) 0.0675(13) Uani 1 1 d . . . . .
H4 H -0.002735 -0.018995 0.892791 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2750(5) 0.3367(4) 1.0791(3) 0.0670(13) Uani 1 1 d . . . . .
H11 H 0.218748 0.317285 1.137954 0.080 Uiso 1 1 calc R U . . .
C5 C -0.0100(5) 0.1149(4) 0.9066(3) 0.0714(14) Uani 1 1 d . . . . .
H5 H -0.096998 0.106632 0.942280 0.086 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
Br4 Cu2 2.5221(7) . ?
Br4 Cu1 2.6340(7) 2_666 ?
Br3 Cu2 2.5122(6) 2_666 ?
Br3 Cu1 2.4370(7) . ?
Cu2 Cu1 2.8735(7) 2_666 ?
Cu2 S2 2.2963(11) . ?
Cu2 N6 2.057(3) . ?
Cu1 S1 2.2876(11) . ?
Cu1 N5 2.051(3) . ?
S2 C24 1.685(3) . ?
S1 C1 1.684(3) . ?
N3 C31 1.483(4) . ?
N3 C30 1.395(4) . ?
N3 C24 1.365(4) . ?
N2 C1 1.363(4) . ?
N2 C2 1.398(4) . ?
N2 C14 1.476(4) . ?
N4 C25 1.400(4) . ?
N4 C24 1.355(4) . ?
N4 C23 1.469(4) . ?
N1 C1 1.366(4) . ?
N1 C6 1.466(4) . ?
N1 C8 1.395(5) . ?
N5 C9 1.330(5) . ?
N5 C13 1.340(5) . ?
N6 C32 1.351(4) . ?
N6 C36 1.327(5) . ?
C19 C31 1.518(5) . ?
C19 C20 1.413(4) . ?
C19 C18 1.395(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C20 C15 1.399(5) . ?
C20 C37 1.509(5) . ?
C25 C30 1.388(5) . ?
C25 C26 1.396(5) . ?
C30 C29 1.385(5) . ?
C18 C17 1.386(5) . ?
C18 C22 1.507(5) . ?
C32 C23 1.511(5) . ?
C32 C33 1.384(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(5) . ?
C2 C8 1.390(5) . ?
C2 C3 1.383(5) . ?
C15 C16 1.393(5) . ?
C15 C14 1.511(5) . ?
C9 C6 1.511(5) . ?
C9 C10 1.388(5) . ?
C16 C21 1.507(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C7 1.387(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.380(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.373(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.386(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.397(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.355(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(5) . ?
C28 H28 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.342(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(7) . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Br4 Cu1 67.697(19) . 2_666 ?
Cu1 Br3 Cu2 70.97(2) . 2_666 ?
Br4 Cu2 Cu1 58.005(18) . 2_666 ?
Br3 Cu2 Br4 107.22(2) 2_666 . ?
Br3 Cu2 Cu1 53.297(17) 2_666 2_666 ?
S2 Cu2 Br4 105.62(4) . . ?
S2 Cu2 Br3 116.00(3) . 2_666 ?
S2 Cu2 Cu1 144.76(3) . 2_666 ?
N6 Cu2 Br4 108.84(9) . . ?
N6 Cu2 Br3 109.12(9) . 2_666 ?
N6 Cu2 Cu1 105.24(9) . 2_666 ?
N6 Cu2 S2 109.78(9) . . ?
Br4 Cu1 Cu2 54.296(18) 2_666 2_666 ?
Br3 Cu1 Br4 106.03(2) . 2_666 ?
Br3 Cu1 Cu2 55.738(18) . 2_666 ?
S1 Cu1 Br4 111.03(4) . 2_666 ?
S1 Cu1 Br3 117.27(4) . . ?
S1 Cu1 Cu2 115.14(3) . 2_666 ?
N5 Cu1 Br4 101.44(9) . 2_666 ?
N5 Cu1 Br3 109.87(9) . . ?
N5 Cu1 Cu2 134.00(9) . 2_666 ?
N5 Cu1 S1 109.98(9) . . ?
C24 S2 Cu2 105.00(12) . . ?
C1 S1 Cu1 108.51(12) . . ?
C30 N3 C31 125.0(3) . . ?
C24 N3 C31 124.0(3) . . ?
C24 N3 C30 110.0(3) . . ?
C1 N2 C2 110.2(3) . . ?
C1 N2 C14 122.2(3) . . ?
C2 N2 C14 127.1(3) . . ?
C25 N4 C23 124.2(3) . . ?
C24 N4 C25 109.9(3) . . ?
C24 N4 C23 125.1(3) . . ?
C1 N1 C6 126.7(3) . . ?
C1 N1 C8 109.8(3) . . ?
C8 N1 C6 123.2(3) . . ?
C9 N5 Cu1 120.9(2) . . ?
C9 N5 C13 117.7(3) . . ?
C13 N5 Cu1 121.4(3) . . ?
C32 N6 Cu2 123.0(2) . . ?
C36 N6 Cu2 118.9(3) . . ?
C36 N6 C32 118.1(3) . . ?
C20 C19 C31 120.9(3) . . ?
C18 C19 C31 119.2(3) . . ?
C18 C19 C20 119.9(3) . . ?
N3 C31 C19 111.9(3) . . ?
N3 C31 H31A 109.2 . . ?
N3 C31 H31B 109.2 . . ?
C19 C31 H31A 109.2 . . ?
C19 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C19 C20 C37 120.5(3) . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 C37 120.1(3) . . ?
C30 C25 N4 106.8(3) . . ?
C30 C25 C26 120.8(3) . . ?
C26 C25 N4 132.3(3) . . ?
N2 C1 S1 125.3(3) . . ?
N2 C1 N1 106.7(3) . . ?
N1 C1 S1 128.0(3) . . ?
C25 C30 N3 106.4(3) . . ?
C29 C30 N3 131.3(3) . . ?
C29 C30 C25 122.2(3) . . ?
C19 C18 C22 123.3(3) . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 C22 117.7(3) . . ?
N3 C24 S2 125.3(3) . . ?
N4 C24 S2 127.7(3) . . ?
N4 C24 N3 106.9(3) . . ?
N6 C32 C23 116.8(3) . . ?
N6 C32 C33 121.6(4) . . ?
C33 C32 C23 121.6(3) . . ?
C18 C17 H17 118.9 . . ?
C18 C17 C16 122.3(3) . . ?
C16 C17 H17 118.9 . . ?
C8 C2 N2 106.2(3) . . ?
C3 C2 N2 132.1(4) . . ?
C3 C2 C8 121.7(3) . . ?
C20 C15 C14 120.0(3) . . ?
C16 C15 C20 120.6(3) . . ?
C16 C15 C14 119.4(3) . . ?
N5 C9 C6 116.2(3) . . ?
N5 C9 C10 122.0(4) . . ?
C10 C9 C6 121.7(4) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C21 118.1(3) . . ?
C15 C16 C21 123.3(3) . . ?
N1 C6 C9 111.9(3) . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C9 C6 H6A 109.2 . . ?
C9 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C2 C8 N1 107.0(3) . . ?
C7 C8 N1 131.2(4) . . ?
C7 C8 C2 121.8(4) . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C29 H29 121.8 . . ?
C28 C29 C30 116.5(3) . . ?
C28 C29 H29 121.8 . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.7(4) . . ?
C27 C26 H26 121.6 . . ?
N4 C23 C32 110.1(3) . . ?
N4 C23 H23A 109.7 . . ?
N4 C23 H23B 109.7 . . ?
C32 C23 H23A 109.7 . . ?
C32 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.7(4) . . ?
C34 C33 H33 120.6 . . ?
N6 C36 H36 118.4 . . ?
N6 C36 C35 123.2(4) . . ?
C35 C36 H36 118.4 . . ?
N2 C14 C15 115.1(3) . . ?
N2 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.7(4) . . ?
C28 C27 H27 118.6 . . ?
C36 C35 H35 120.9 . . ?
C34 C35 C36 118.1(4) . . ?
C34 C35 H35 120.9 . . ?
N5 C13 H13 118.5 . . ?
N5 C13 C12 123.0(4) . . ?
C12 C13 H13 118.5 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C2 C3 H3 122.2 . . ?
C2 C3 C4 115.7(4) . . ?
C4 C3 H3 122.2 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.6 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C7 H7 121.7 . . ?
C5 C7 C8 116.7(4) . . ?
C5 C7 H7 121.7 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C7 C5 C4 121.6(4) . . ?
C7 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 S2 C24 N3 -135.2(3) . . . . ?
Cu2 S2 C24 N4 48.3(3) . . . . ?
Cu2 N6 C32 C23 4.4(4) . . . . ?
Cu2 N6 C32 C33 -177.0(3) . . . . ?
Cu2 N6 C36 C35 177.6(3) . . . . ?
Cu1 S1 C1 N2 -152.4(3) . . . . ?
Cu1 S1 C1 N1 29.9(3) . . . . ?
Cu1 N5 C9 C6 -2.7(4) . . . . ?
Cu1 N5 C9 C10 178.2(3) . . . . ?
Cu1 N5 C13 C12 -178.6(3) . . . . ?
N3 C30 C29 C28 -176.2(3) . . . . ?
N2 C2 C8 N1 -1.2(4) . . . . ?
N2 C2 C8 C7 179.0(4) . . . . ?
N2 C2 C3 C4 180.0(4) . . . . ?
N4 C25 C30 N3 1.7(3) . . . . ?
N4 C25 C30 C29 -174.9(3) . . . . ?
N4 C25 C26 C27 174.4(4) . . . . ?
N1 C8 C7 C5 -178.8(4) . . . . ?
N5 C9 C6 N1 89.4(4) . . . . ?
N5 C9 C10 C11 0.3(6) . . . . ?
N5 C13 C12 C11 0.5(7) . . . . ?
N6 C32 C23 N4 81.9(4) . . . . ?
N6 C32 C33 C34 -0.7(5) . . . . ?
N6 C36 C35 C34 -0.2(6) . . . . ?
C19 C20 C15 C16 3.5(5) . . . . ?
C19 C20 C15 C14 -176.9(3) . . . . ?
C19 C18 C17 C16 3.3(5) . . . . ?
C31 N3 C30 C25 166.1(3) . . . . ?
C31 N3 C30 C29 -17.6(6) . . . . ?
C31 N3 C24 S2 16.6(5) . . . . ?
C31 N3 C24 N4 -166.2(3) . . . . ?
C31 C19 C20 C15 177.7(3) . . . . ?
C31 C19 C20 C37 -2.0(5) . . . . ?
C31 C19 C18 C17 179.0(3) . . . . ?
C31 C19 C18 C22 -0.9(5) . . . . ?
C20 C19 C31 N3 -55.7(4) . . . . ?
C20 C19 C18 C17 0.6(5) . . . . ?
C20 C19 C18 C22 -179.4(3) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C20 C15 C16 C21 -178.9(3) . . . . ?
C20 C15 C14 N2 62.0(4) . . . . ?
C25 N4 C24 S2 175.3(3) . . . . ?
C25 N4 C24 N3 -1.8(4) . . . . ?
C25 N4 C23 C32 82.7(4) . . . . ?
C25 C30 C29 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C1 N2 C2 C8 1.7(4) . . . . ?
C1 N2 C2 C3 -178.0(4) . . . . ?
C1 N2 C14 C15 -148.8(3) . . . . ?
C1 N1 C6 C9 -84.6(4) . . . . ?
C1 N1 C8 C2 0.3(4) . . . . ?
C1 N1 C8 C7 -179.9(4) . . . . ?
C30 N3 C31 C19 -45.4(4) . . . . ?
C30 N3 C24 S2 -174.3(2) . . . . ?
C30 N3 C24 N4 2.9(4) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
C30 C29 C28 C27 -1.3(5) . . . . ?
C18 C19 C31 N3 125.8(3) . . . . ?
C18 C19 C20 C15 -3.9(5) . . . . ?
C18 C19 C20 C37 176.4(3) . . . . ?
C18 C17 C16 C15 -3.7(5) . . . . ?
C18 C17 C16 C21 175.5(3) . . . . ?
C24 N3 C31 C19 122.1(3) . . . . ?
C24 N3 C30 C25 -2.9(4) . . . . ?
C24 N3 C30 C29 173.3(4) . . . . ?
C24 N4 C25 C30 0.0(4) . . . . ?
C24 N4 C25 C26 -176.3(4) . . . . ?
C24 N4 C23 C32 -86.2(4) . . . . ?
C32 N6 C36 C35 -0.9(6) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C2 N2 C1 S1 -179.6(3) . . . . ?
C2 N2 C1 N1 -1.5(4) . . . . ?
C2 N2 C14 C15 40.6(5) . . . . ?
C2 C8 C7 C5 0.9(6) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C9 N5 C13 C12 -0.9(6) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C16 C15 C14 N2 -118.4(3) . . . . ?
C6 N1 C1 S1 -7.4(5) . . . . ?
C6 N1 C1 N2 174.6(3) . . . . ?
C6 N1 C8 C2 -173.8(3) . . . . ?
C6 N1 C8 C7 6.0(6) . . . . ?
C6 C9 C10 C11 -178.7(4) . . . . ?
C8 N1 C1 S1 178.8(3) . . . . ?
C8 N1 C1 N2 0.7(4) . . . . ?
C8 N1 C6 C9 88.5(4) . . . . ?
C8 C2 C3 C4 0.3(6) . . . . ?
C8 C7 C5 C4 0.2(7) . . . . ?
C37 C20 C15 C16 -176.8(3) . . . . ?
C37 C20 C15 C14 2.8(5) . . . . ?
C26 C25 C30 N3 178.5(3) . . . . ?
C26 C25 C30 C29 1.9(5) . . . . ?
C26 C27 C28 C29 1.7(6) . . . . ?
C23 N4 C25 C30 -170.3(3) . . . . ?
C23 N4 C25 C26 13.4(6) . . . . ?
C23 N4 C24 S2 -14.5(5) . . . . ?
C23 N4 C24 N3 168.4(3) . . . . ?
C23 C32 C33 C34 177.8(4) . . . . ?
C22 C18 C17 C16 -176.7(3) . . . . ?
C33 C32 C23 N4 -96.6(4) . . . . ?
C36 N6 C32 C23 -177.2(3) . . . . ?
C36 N6 C32 C33 1.3(5) . . . . ?
C36 C35 C34 C33 0.9(6) . . . . ?
C14 N2 C1 S1 8.4(5) . . . . ?
C14 N2 C1 N1 -173.5(3) . . . . ?
C14 N2 C2 C8 173.2(3) . . . . ?
C14 N2 C2 C3 -6.5(6) . . . . ?
C14 C15 C16 C17 -179.4(3) . . . . ?
C14 C15 C16 C21 1.5(5) . . . . ?
C13 N5 C9 C6 179.6(3) . . . . ?
C13 N5 C9 C10 0.5(5) . . . . ?
C13 C12 C11 C10 0.4(7) . . . . ?
C3 C2 C8 N1 178.6(3) . . . . ?
C3 C2 C8 C7 -1.2(6) . . . . ?
C3 C4 C5 C7 -1.1(8) . . . . ?
C10 C9 C6 N1 -91.5(4) . . . . ?

_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 -0.908 -0.065 0.000 538.4 155.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2
_database_code_depnum_ccdc_archive 'CCDC 2383947'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2025-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H68 Cu4 I4 N12 S3.98'
_chemical_formula_sum            'C74 H68 Cu4 I4 N12 S3.98'
_chemical_formula_weight         2014.76
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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                   10.1474(12)
_cell_length_b                   14.6541(16)
_cell_length_c                   15.5293(18)
_cell_angle_alpha                108.219(4)
_cell_angle_beta                 99.996(4)
_cell_angle_gamma                90.325(4)
_cell_volume                     2155.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.471
_cell_measurement_theta_min      2.511
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.7218.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49373
_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         27.281
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                7026
_reflns_number_total             9601
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0787
_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. Others
 Fixed Sof: S2(0.99)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C15(H15A,H15B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C4(H4), C5(H5), C11(H11), C18(H18), C19(H19), C20(H20),
 C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
  C34(H34)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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
I1 I 0.81282(2) 0.95405(2) 0.19591(2) 0.04836(8) Uani 1 1 d . . . . .
I2 I 0.47221(2) 1.10258(2) 0.29933(2) 0.04603(7) Uani 1 1 d . . . . .
Cu1 Cu 0.73743(4) 1.09773(3) 0.32645(3) 0.04662(11) Uani 1 1 d . . . . .
Cu2 Cu 0.56775(4) 0.92970(3) 0.22058(3) 0.04520(11) Uani 1 1 d . . . . .
S1 S 0.80427(9) 1.25118(5) 0.33140(6) 0.0437(2) Uani 1 1 d . . . . .
S2 S 0.54579(8) 0.82223(6) 0.29997(6) 0.0438(2) Uani 0.99 1 d . . P . .
N3 N 0.8027(3) 1.08384(17) 0.45470(17) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.9791(2) 1.27140(17) 0.49208(18) 0.0348(6) Uani 1 1 d . . . . .
N1 N 0.8658(2) 1.39825(16) 0.49250(16) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.3845(2) 0.65842(16) 0.24944(16) 0.0334(6) Uani 1 1 d . . . . .
N5 N 0.2895(2) 0.77166(17) 0.20056(17) 0.0380(6) Uani 1 1 d . . . . .
N6 N 0.4376(3) 0.88395(18) 0.09487(17) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.9239(3) 1.1150(2) 0.5056(2) 0.0371(7) Uani 1 1 d . . . . .
C16 C 0.9644(3) 1.1012(2) 0.5900(2) 0.0413(8) Uani 1 1 d . . . . .
H16 H 1.050312 1.124162 0.624571 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8778(4) 1.0536(2) 0.6230(2) 0.0510(9) Uani 1 1 d . . . . .
H3 H 0.904035 1.042539 0.679833 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7519(4) 1.0224(2) 0.5710(2) 0.0499(9) Uani 1 1 d . . . . .
H4 H 0.689883 0.990788 0.592320 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7186(3) 1.0383(2) 0.4879(2) 0.0471(8) Uani 1 1 d . . . . .
H5 H 0.632894 1.016213 0.452416 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0127(3) 1.1710(2) 0.4687(2) 0.0414(8) Uani 1 1 d . . . . .
H6A H 1.106838 1.167557 0.495180 0.050 Uiso 1 1 calc R U . . .
H6B H 1.001145 1.142530 0.401591 0.050 Uiso 1 1 calc R U . . .
C1 C 0.8825(3) 1.3067(2) 0.4407(2) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.2495(3) 0.5469(2) 0.5285(2) 0.0320(6) Uani 1 1 d . . . . .
H8A H 0.218012 0.491778 0.544132 0.038 Uiso 1 1 calc R U . . .
H8B H 0.311673 0.587972 0.582538 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3232(3) 0.51110(19) 0.4494(2) 0.0293(6) Uani 1 1 d . . . . .
C10 C 0.3415(3) 0.41260(19) 0.4146(2) 0.0309(6) Uani 1 1 d . . . . .
C11 C 0.4097(3) 0.3810(2) 0.3420(2) 0.0351(7) Uani 1 1 d . . . . .
H11 H 0.424754 0.315147 0.320150 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4566(3) 0.4417(2) 0.3000(2) 0.0342(7) Uani 1 1 d . . . . .
C13 C 0.5226(4) 0.3975(2) 0.2179(2) 0.0517(9) Uani 1 1 d . . . . .
H13A H 0.615404 0.422358 0.232076 0.077 Uiso 1 1 calc R U . . .
H13B H 0.475760 0.413662 0.165114 0.077 Uiso 1 1 calc R U . . .
H13C H 0.519207 0.328117 0.203696 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4387(3) 0.54000(19) 0.3342(2) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.4892(3) 0.6077(2) 0.2897(2) 0.0360(7) Uani 1 1 d . . . . .
H15A H 0.554483 0.655350 0.336001 0.043 Uiso 1 1 calc R U . . .
H15B H 0.536123 0.570864 0.241075 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4037(3) 0.7503(2) 0.2482(2) 0.0346(7) Uani 1 1 d . . . . .
C17 C 0.1969(3) 0.6923(2) 0.1699(2) 0.0414(7) Uani 1 1 d . . . . .
C18 C 0.0675(4) 0.6796(3) 0.1207(3) 0.0572(9) Uani 1 1 d . . . . .
H18 H 0.025453 0.729206 0.102343 0.069 Uiso 1 1 calc R U . . .
C19 C 0.0033(4) 0.5907(3) 0.1001(3) 0.0645(11) Uani 1 1 d . . . . .
H19 H -0.085359 0.579404 0.067183 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0658(4) 0.5167(3) 0.1265(3) 0.0625(11) Uani 1 1 d . . . . .
H20 H 0.019769 0.455952 0.108866 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1924(3) 0.5307(2) 0.1774(2) 0.0489(8) Uani 1 1 d . . . . .
H21 H 0.233627 0.481013 0.196220 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2579(3) 0.6198(2) 0.2002(2) 0.0387(7) Uani 1 1 d . . . . .
C23 C 0.2662(3) 0.8611(2) 0.1787(2) 0.0422(8) Uani 1 1 d . . . . .
H23A H 0.315934 0.914931 0.229013 0.051 Uiso 1 1 calc R U . . .
H23B H 0.170595 0.872688 0.173964 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3090(3) 0.8582(2) 0.0898(2) 0.0411(8) Uani 1 1 d . . . . .
C25 C 0.4771(4) 0.8837(2) 0.0169(2) 0.0493(8) Uani 1 1 d . . . . .
H25 H 0.567580 0.901089 0.020018 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3934(4) 0.8596(3) -0.0669(2) 0.0573(10) Uani 1 1 d . . . . .
H26 H 0.425290 0.861550 -0.119712 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2634(5) 0.8328(3) -0.0723(3) 0.0700(12) Uani 1 1 d . . . . .
H27 H 0.203532 0.815204 -0.129106 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2205(4) 0.8318(3) 0.0070(3) 0.0576(10) Uani 1 1 d . . . . .
H28 H 0.130721 0.813209 0.004425 0.069 Uiso 1 1 calc R U . . .
C29 C 1.0269(3) 1.3424(2) 0.5764(2) 0.0359(7) Uani 1 1 d . . . . .
C30 C 0.9556(3) 1.4229(2) 0.5751(2) 0.0328(7) Uani 1 1 d . . . . .
C31 C 0.9874(3) 1.5106(2) 0.6465(2) 0.0405(7) Uani 1 1 d . . . . .
H31 H 0.940911 1.565597 0.645351 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0893(3) 1.5128(2) 0.7184(2) 0.0468(8) Uani 1 1 d . . . . .
H32 H 1.114131 1.570707 0.767020 0.056 Uiso 1 1 calc R U . . .
C33 C 1.1567(3) 1.4298(3) 0.7202(2) 0.0513(9) Uani 1 1 d . . . . .
H33 H 1.224260 1.432929 0.771001 0.062 Uiso 1 1 calc R U . . .
C34 C 1.1268(3) 1.3439(2) 0.6496(2) 0.0440(8) Uani 1 1 d . . . . .
H34 H 1.172450 1.288664 0.651129 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3749(3) 0.57554(19) 0.4104(2) 0.0295(6) Uani 1 1 d . . . . .
C36 C 0.3623(3) 0.68276(19) 0.4502(2) 0.0357(7) Uani 1 1 d . . . . .
H36A H 0.277693 0.699915 0.421208 0.053 Uiso 1 1 calc R U . . .
H36B H 0.435658 0.717291 0.438675 0.053 Uiso 1 1 calc R U . . .
H36C H 0.365337 0.699795 0.516099 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2893(3) 0.3392(2) 0.4520(2) 0.0414(8) Uani 1 1 d . . . . .
H37A H 0.313572 0.361289 0.518764 0.062 Uiso 1 1 calc R U . . .
H37B H 0.328174 0.278362 0.427387 0.062 Uiso 1 1 calc R U . . .
H37C H 0.192438 0.330766 0.433950 0.062 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
I1 Cu1 2.6487(5) . ?
I1 Cu2 2.6200(5) . ?
I2 Cu1 2.6557(6) . ?
I2 Cu2 2.7121(5) . ?
Cu1 Cu2 2.8581(6) . ?
Cu1 S1 2.3192(9) . ?
Cu1 N3 2.060(3) . ?
Cu2 S2 2.3141(9) . ?
Cu2 N6 2.069(3) . ?
S1 C1 1.683(3) . ?
S2 C2 1.699(3) . ?
N3 C7 1.333(4) . ?
N3 C5 1.343(4) . ?
N2 C6 1.459(3) . ?
N2 C1 1.363(4) . ?
N2 C29 1.397(4) . ?
N1 C1 1.360(3) . ?
N1 C8 1.471(3) 2_676 ?
N1 C30 1.381(4) . ?
N4 C15 1.463(3) . ?
N4 C2 1.366(3) . ?
N4 C22 1.391(4) . ?
N5 C2 1.356(4) . ?
N5 C17 1.395(4) . ?
N5 C23 1.465(4) . ?
N6 C24 1.339(4) . ?
N6 C25 1.339(4) . ?
C7 C16 1.380(4) . ?
C7 C6 1.510(4) . ?
C16 H16 0.9400 . ?
C16 C3 1.377(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9400 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.505(4) . ?
C9 C10 1.400(4) . ?
C9 C35 1.413(4) . ?
C10 C11 1.384(4) . ?
C10 C37 1.504(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(4) . ?
C12 C13 1.510(4) . ?
C12 C14 1.395(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.507(4) . ?
C14 C35 1.404(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C17 C18 1.379(5) . ?
C17 C22 1.397(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9400 . ?
C20 C21 1.364(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.376(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.505(4) . ?
C24 C28 1.377(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.366(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.355(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9400 . ?
C29 C30 1.390(4) . ?
C29 C34 1.380(4) . ?
C30 C31 1.402(4) . ?
C31 H31 0.9400 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9400 . ?
C32 C33 1.405(5) . ?
C33 H33 0.9400 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.513(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?

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
Cu2 I1 Cu1 65.701(15) . . ?
Cu1 I2 Cu2 64.332(14) . . ?
I1 Cu1 I2 110.911(17) . . ?
I1 Cu1 Cu2 56.666(14) . . ?
I2 Cu1 Cu2 58.792(14) . . ?
S1 Cu1 I1 115.76(3) . . ?
S1 Cu1 I2 102.04(3) . . ?
S1 Cu1 Cu2 144.08(3) . . ?
N3 Cu1 I1 110.85(7) . . ?
N3 Cu1 I2 108.44(7) . . ?
N3 Cu1 Cu2 106.71(7) . . ?
N3 Cu1 S1 108.32(7) . . ?
I1 Cu2 I2 110.037(16) . . ?
I1 Cu2 Cu1 57.633(14) . . ?
I2 Cu2 Cu1 56.876(14) . . ?
S2 Cu2 I1 113.72(3) . . ?
S2 Cu2 I2 112.39(3) . . ?
S2 Cu2 Cu1 113.72(3) . . ?
N6 Cu2 I1 110.19(8) . . ?
N6 Cu2 I2 100.64(7) . . ?
N6 Cu2 Cu1 136.67(7) . . ?
N6 Cu2 S2 109.08(8) . . ?
C1 S1 Cu1 105.79(10) . . ?
C2 S2 Cu2 108.74(10) . . ?
C7 N3 Cu1 124.3(2) . . ?
C7 N3 C5 118.0(3) . . ?
C5 N3 Cu1 117.7(2) . . ?
C1 N2 C6 125.0(3) . . ?
C1 N2 C29 109.6(2) . . ?
C29 N2 C6 124.8(3) . . ?
C1 N1 C8 123.7(2) . 2_676 ?
C1 N1 C30 109.8(2) . . ?
C30 N1 C8 125.2(2) . 2_676 ?
C2 N4 C15 123.3(2) . . ?
C2 N4 C22 109.9(2) . . ?
C22 N4 C15 126.5(2) . . ?
C2 N5 C17 109.6(2) . . ?
C2 N5 C23 126.5(3) . . ?
C17 N5 C23 123.8(3) . . ?
C24 N6 Cu2 120.7(2) . . ?
C24 N6 C25 117.9(3) . . ?
C25 N6 Cu2 121.3(2) . . ?
N3 C7 C16 122.0(3) . . ?
N3 C7 C6 116.6(3) . . ?
C16 C7 C6 121.3(3) . . ?
C7 C16 H16 120.3 . . ?
C3 C16 C7 119.5(3) . . ?
C3 C16 H16 120.3 . . ?
C16 C3 H3 120.7 . . ?
C16 C3 C4 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N3 C5 C4 123.0(3) . . ?
N3 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C7 110.4(2) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C1 S1 127.0(2) . . ?
N1 C1 S1 125.8(2) . . ?
N1 C1 N2 107.0(2) . . ?
N1 C8 H8A 109.0 2_676 . ?
N1 C8 H8B 109.0 2_676 . ?
N1 C8 C9 112.7(2) 2_676 . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 C35 119.8(3) . . ?
C35 C9 C8 120.9(2) . . ?
C9 C10 C37 123.1(3) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C37 118.4(2) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.0(3) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C14 118.7(3) . . ?
C14 C12 C13 123.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 119.6(3) . . ?
C12 C14 C35 120.0(2) . . ?
C35 C14 C15 120.3(2) . . ?
N4 C15 C14 114.4(2) . . ?
N4 C15 H15A 108.7 . . ?
N4 C15 H15B 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N4 C2 S2 124.6(2) . . ?
N5 C2 S2 128.0(2) . . ?
N5 C2 N4 107.3(2) . . ?
N5 C17 C22 107.0(3) . . ?
C18 C17 N5 131.2(3) . . ?
C18 C17 C22 121.8(3) . . ?
C17 C18 H18 121.7 . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 H18 121.7 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.9(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.8(3) . . ?
C22 C21 H21 121.1 . . ?
N4 C22 C17 106.2(3) . . ?
C21 C22 N4 133.2(3) . . ?
C21 C22 C17 120.6(3) . . ?
N5 C23 H23A 109.1 . . ?
N5 C23 H23B 109.1 . . ?
N5 C23 C24 112.3(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N6 C24 C23 116.9(3) . . ?
N6 C24 C28 121.0(3) . . ?
C28 C24 C23 122.1(3) . . ?
N6 C25 H25 118.2 . . ?
N6 C25 C26 123.7(4) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(4) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C24 C28 C27 120.0(4) . . ?
C24 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N2 106.2(3) . . ?
C34 C29 N2 132.1(3) . . ?
C34 C29 C30 121.7(3) . . ?
N1 C30 C29 107.3(3) . . ?
N1 C30 C31 131.6(3) . . ?
C29 C30 C31 121.0(3) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.3(3) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 H34 121.4 . . ?
C33 C34 C29 117.2(3) . . ?
C33 C34 H34 121.4 . . ?
C9 C35 C36 120.5(2) . . ?
C14 C35 C9 119.9(2) . . ?
C14 C35 C36 119.7(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C37 H37A 109.5 . . ?
C10 C37 H37B 109.5 . . ?
C10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Cu1 S1 C1 N2 48.1(3) . . . . ?
Cu1 S1 C1 N1 -135.9(2) . . . . ?
Cu1 N3 C7 C16 -177.9(2) . . . . ?
Cu1 N3 C7 C6 5.2(3) . . . . ?
Cu1 N3 C5 C4 178.2(3) . . . . ?
Cu2 S2 C2 N4 152.2(2) . . . . ?
Cu2 S2 C2 N5 -29.3(3) . . . . ?
Cu2 N6 C24 C23 -1.9(3) . . . . ?
Cu2 N6 C24 C28 177.0(2) . . . . ?
Cu2 N6 C25 C26 -176.0(3) . . . . ?
N3 C7 C16 C3 0.3(4) . . . . ?
N3 C7 C6 N2 82.3(3) . . . . ?
N2 C29 C30 N1 1.4(3) . . . . ?
N2 C29 C30 C31 -174.3(3) . . . . ?
N2 C29 C34 C33 174.4(3) . . . . ?
N1 C8 C9 C10 -124.3(3) 2_676 . . . ?
N1 C8 C9 C35 56.2(3) 2_676 . . . ?
N1 C30 C31 C32 -176.0(3) . . . . ?
N5 C17 C18 C19 179.0(3) . . . . ?
N5 C17 C22 N4 1.0(3) . . . . ?
N5 C17 C22 C21 -177.5(3) . . . . ?
N5 C23 C24 N6 -86.6(3) . . . . ?
N5 C23 C24 C28 94.5(4) . . . . ?
N6 C24 C28 C27 -0.7(5) . . . . ?
N6 C25 C26 C27 -1.1(5) . . . . ?
C7 N3 C5 C4 -0.1(5) . . . . ?
C7 C16 C3 C4 -1.1(5) . . . . ?
C16 C7 C6 N2 -94.6(3) . . . . ?
C16 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 N3 -0.7(5) . . . . ?
C5 N3 C7 C16 0.3(4) . . . . ?
C5 N3 C7 C6 -176.5(3) . . . . ?
C6 N2 C1 S1 -13.7(4) . . . . ?
C6 N2 C1 N1 169.7(2) . . . . ?
C6 N2 C29 C30 -171.3(2) . . . . ?
C6 N2 C29 C34 11.6(5) . . . . ?
C6 C7 C16 C3 177.0(3) . . . . ?
C1 N2 C6 C7 -86.9(3) . . . . ?
C1 N2 C29 C30 0.2(3) . . . . ?
C1 N2 C29 C34 -176.9(3) . . . . ?
C1 N1 C30 C29 -2.5(3) . . . . ?
C1 N1 C30 C31 172.5(3) . . . . ?
C8 N1 C1 S1 18.2(4) 2_676 . . . ?
C8 N1 C1 N2 -165.1(2) 2_676 . . . ?
C8 N1 C30 C29 165.0(2) 2_676 . . . ?
C8 N1 C30 C31 -20.0(5) 2_676 . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C8 C9 C10 C37 0.7(4) . . . . ?
C8 C9 C35 C14 -177.5(2) . . . . ?
C8 C9 C35 C36 2.6(4) . . . . ?
C9 C10 C11 C12 -2.3(4) . . . . ?
C10 C9 C35 C14 3.0(4) . . . . ?
C10 C9 C35 C36 -176.9(2) . . . . ?
C10 C11 C12 C13 -176.6(3) . . . . ?
C10 C11 C12 C14 2.3(4) . . . . ?
C11 C12 C14 C15 179.9(3) . . . . ?
C11 C12 C14 C35 0.5(4) . . . . ?
C12 C14 C15 N4 118.1(3) . . . . ?
C12 C14 C35 C9 -3.0(4) . . . . ?
C12 C14 C35 C36 176.8(3) . . . . ?
C13 C12 C14 C15 -1.3(4) . . . . ?
C13 C12 C14 C35 179.3(3) . . . . ?
C15 N4 C2 S2 -5.2(4) . . . . ?
C15 N4 C2 N5 176.0(2) . . . . ?
C15 N4 C22 C17 -175.8(3) . . . . ?
C15 N4 C22 C21 2.4(5) . . . . ?
C15 C14 C35 C9 177.5(3) . . . . ?
C15 C14 C35 C36 -2.6(4) . . . . ?
C2 N4 C15 C14 146.0(3) . . . . ?
C2 N4 C22 C17 -1.5(3) . . . . ?
C2 N4 C22 C21 176.7(3) . . . . ?
C2 N5 C17 C18 178.7(3) . . . . ?
C2 N5 C17 C22 -0.1(3) . . . . ?
C2 N5 C23 C24 87.9(4) . . . . ?
C17 N5 C2 S2 -179.6(2) . . . . ?
C17 N5 C2 N4 -0.9(3) . . . . ?
C17 N5 C23 C24 -88.2(4) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C17 C22 N4 -178.0(3) . . . . ?
C18 C17 C22 C21 3.5(5) . . . . ?
C18 C19 C20 C21 2.6(6) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 N4 -179.6(3) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
C22 N4 C15 C14 -40.4(4) . . . . ?
C22 N4 C2 S2 -179.7(2) . . . . ?
C22 N4 C2 N5 1.5(3) . . . . ?
C22 C17 C18 C19 -2.4(5) . . . . ?
C23 N5 C2 S2 3.8(4) . . . . ?
C23 N5 C2 N4 -177.5(3) . . . . ?
C23 N5 C17 C18 -4.6(5) . . . . ?
C23 N5 C17 C22 176.6(3) . . . . ?
C23 C24 C28 C27 178.1(3) . . . . ?
C24 N6 C25 C26 0.7(5) . . . . ?
C25 N6 C24 C23 -178.7(3) . . . . ?
C25 N6 C24 C28 0.3(4) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C24 0.3(6) . . . . ?
C29 N2 C6 C7 83.2(3) . . . . ?
C29 N2 C1 S1 174.9(2) . . . . ?
C29 N2 C1 N1 -1.7(3) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
C30 N1 C1 S1 -174.0(2) . . . . ?
C30 N1 C1 N2 2.6(3) . . . . ?
C30 C29 C34 C33 -2.3(4) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C34 C29 C30 N1 178.9(3) . . . . ?
C34 C29 C30 C31 3.2(4) . . . . ?
C35 C9 C10 C11 -0.4(4) . . . . ?
C35 C9 C10 C37 -179.8(3) . . . . ?
C35 C14 C15 N4 -62.5(4) . . . . ?
C37 C10 C11 C12 177.1(3) . . . . ?

_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 -0.928 -0.246 0.000 518.3 106.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1
_database_code_depnum_ccdc_archive 'CCDC 2416081'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2025-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_formula_moiety         'C37 H34 Br2 Cu2 N6 S2'
_chemical_formula_sum            'C37 H34 Br2 Cu2 N6 S2'
_chemical_formula_weight         913.753
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.38188 2.46625 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.2301(10)
_cell_length_b                   14.3455(16)
_cell_length_c                   15.4107(18)
_cell_angle_alpha                73.904(4)
_cell_angle_beta                 77.156(4)
_cell_angle_gamma                88.719(4)
_cell_volume                     2116.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    121.00
_cell_measurement_theta_max      22.974
_cell_measurement_theta_min      2.312
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             917.554
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49046
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      121.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5346
_reflns_number_total             8741
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0130
_refine_diff_density_min         -1.2227
_refine_diff_density_rms         0.1734
_refine_ls_d_res_high            0.7964
_refine_ls_d_res_low             9.9654
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.0063
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+3.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1214
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C15(H15a,H15b), C26(H26a,H26b), C23(H23a,H23b)
1.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C8(H8), C7(H7), C5(H5), C4(H4),
 C30(H30), C20(H20), C21(H21), C22(H22), C24(H24), C33(H33), C34(H34), C35(H35),
  C36(H36)
1.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C32(H32a,H32b,H32c), C29(H29a,H29b,H29c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br3 Br 0.47457(5) 0.60422(4) 0.70270(4) 0.04192(15) Uani 1.000000 .
Br4 Br 0.79391(5) 0.46910(4) 0.78690(4) 0.04212(16) Uani 1.000000 .
Cu2 Cu 0.72689(7) 0.60766(5) 0.66717(4) 0.04615(19) Uani 1.000000 .
Cu1 Cu 0.56825(7) 0.43392(5) 0.77458(5) 0.0498(2) Uani 1.000000 .
S1 S 0.54090(13) 0.32820(9) 0.69292(9) 0.0433(3) Uani 1.000000 .
S2 S 0.79384(14) 0.76003(9) 0.66560(9) 0.0407(3) Uani 1.000000 .
N3 N 0.4435(4) 0.3944(3) 0.9039(3) 0.0412(10) Uani 1.000000 .
N2 N 0.2836(4) 0.2876(3) 0.8002(3) 0.0328(9) Uani 1.000000 .
N1 N 0.3736(4) 0.1682(3) 0.7470(3) 0.0329(9) Uani 1.000000 .
N4 N 0.8661(4) 0.9034(3) 0.5048(3) 0.0296(9) Uani 1.000000 .
N5 N 0.9781(4) 0.7715(3) 0.5036(3) 0.0317(9) Uani 1.000000 .
N6 N 0.7953(4) 0.5878(3) 0.5383(3) 0.0349(9) Uani 1.000000 .
C10 C 0.3138(5) 0.3718(3) 0.9141(3) 0.0366(12) Uani 1.000000 .
C11 C 0.2284(6) 0.3421(4) 1.0018(4) 0.0531(15) Uani 1.000000 .
H11 H 0.1372(6) 0.3240(4) 1.0085(4) 0.0637(18) Uiso 1.000000 R
C12 C 0.2776(7) 0.3391(5) 1.0788(4) 0.0623(17) Uani 1.000000 .
H12 H 0.2194(7) 0.3214(5) 1.1386(4) 0.075(2) Uiso 1.000000 R
C13 C 0.4087(6) 0.3614(4) 1.0693(4) 0.0524(15) Uani 1.000000 .
H13 H 0.4448(6) 0.3581(4) 1.1218(4) 0.0629(18) Uiso 1.000000 R
C14 C 0.4887(6) 0.3891(4) 0.9802(4) 0.0529(15) Uani 1.000000 .
H14 H 0.5808(6) 0.4053(4) 0.9729(4) 0.0635(18) Uiso 1.000000 R
C6 C 0.2658(5) 0.3776(3) 0.8278(3) 0.0374(12) Uani 1.000000 .
H6a H 0.3156(5) 0.4316(3) 0.7768(3) 0.0449(14) Uiso 1.000000 R
H6b H 0.1695(5) 0.3924(3) 0.8382(3) 0.0449(14) Uiso 1.000000 R
C1 C 0.3980(5) 0.2609(3) 0.7484(3) 0.0336(11) Uani 1.000000 .
C3 C 0.2460(5) 0.1351(3) 0.7999(3) 0.0379(12) Uani 1.000000 .
C9 C 0.1887(5) 0.2107(4) 0.8321(3) 0.0383(12) Uani 1.000000 .
C8 C 0.0600(6) 0.2035(4) 0.8855(4) 0.0530(15) Uani 1.000000 .
H8 H 0.0209(6) 0.2563(4) 0.9065(4) 0.0636(18) Uiso 1.000000 R
C7 C -0.0094(6) 0.1155(5) 0.9070(4) 0.0670(18) Uani 1.000000 .
H7 H -0.0987(6) 0.1076(5) 0.9433(4) 0.080(2) Uiso 1.000000 R
C5 C 0.0484(6) 0.0385(5) 0.8768(4) 0.0602(17) Uani 1.000000 .
H5 H -0.0015(6) -0.0215(5) 0.8945(4) 0.072(2) Uiso 1.000000 R
C4 C 0.1759(6) 0.0465(4) 0.8218(4) 0.0488(14) Uani 1.000000 .
H4 H 0.2142(6) -0.0060(4) 0.7998(4) 0.0585(17) Uiso 1.000000 R
C15 C 0.4797(5) 0.1114(4) 0.7069(4) 0.0397(12) Uani 1.000000 .
H15a H 0.5475(5) 0.1567(4) 0.6587(4) 0.0477(15) Uiso 1.000000 R
H15b H 0.5248(5) 0.0755(4) 0.7561(4) 0.0477(15) Uiso 1.000000 R
C16 C 0.4301(4) 0.0392(3) 0.6640(3) 0.0289(10) Uani 1.000000 .
C17 C 0.4473(5) -0.0598(3) 0.7009(3) 0.0341(11) Uani 1.000000 .
C30 C 0.5961(4) 1.1240(3) 0.3405(3) 0.0331(11) Uani 1.000000 .
H30 H 0.5793(4) 1.1909(3) 0.3187(3) 0.0397(13) Uiso 1.000000 R
C31 C 0.6627(4) 1.0956(3) 0.4120(3) 0.0308(11) Uani 1.000000 .
C27 C 0.6803(4) 0.9961(3) 0.4479(3) 0.0280(10) Uani 1.000000 .
C26 C 0.7526(5) 0.9638(3) 0.5266(3) 0.0330(11) Uani 1.000000 .
H26a H 0.6885(5) 0.9266(3) 0.5833(3) 0.0396(13) Uiso 1.000000 R
H26b H 0.7857(5) 1.0218(3) 0.5395(3) 0.0396(13) Uiso 1.000000 R
C2 C 0.8791(5) 0.8105(3) 0.5566(3) 0.0305(11) Uani 1.000000 .
C23 C 1.0082(5) 0.6686(3) 0.5255(4) 0.0383(12) Uani 1.000000 .
H23a H 1.1038(5) 0.6613(3) 0.4984(4) 0.0459(14) Uiso 1.000000 R
H23b H 0.9922(5) 0.6407(3) 0.5935(4) 0.0459(14) Uiso 1.000000 R
C37 C 0.9201(5) 0.6143(3) 0.4867(3) 0.0330(11) Uani 1.000000 .
C28 C 0.6303(4) 0.9283(3) 0.4110(3) 0.0268(10) Uani 1.000000 .
C18 C 0.5106(6) -0.1000(4) 0.7825(4) 0.0534(15) Uani 1.000000 .
H18a H 0.510(3) -0.1710(4) 0.7971(16) 0.080(2) Uiso 1.000000 GR
H18b H 0.6033(12) -0.074(2) 0.7670(9) 0.080(2) Uiso 1.000000 GR
H18c H 0.460(2) -0.081(2) 0.8362(8) 0.080(2) Uiso 1.000000 GR
C32 C 0.7130(5) 1.1725(3) 0.4476(4) 0.0418(13) Uani 1.000000 .
H32a H 0.8113(5) 1.1759(17) 0.432(2) 0.0627(19) Uiso 1.000000 GR
H32b H 0.680(3) 1.2355(5) 0.4190(17) 0.0627(19) Uiso 1.000000 GR
H32c H 0.681(3) 1.1561(12) 0.5151(4) 0.0627(19) Uiso 1.000000 GR
C25 C 1.0308(4) 0.8398(3) 0.4197(3) 0.0329(11) Uani 1.000000 .
C19 C 0.9613(4) 0.9242(3) 0.4215(3) 0.0305(11) Uani 1.000000 .
C20 C 0.9967(5) 1.0100(4) 0.3503(3) 0.0382(12) Uani 1.000000 .
H20 H 0.9505(5) 1.0679(4) 0.3520(3) 0.0458(14) Uiso 1.000000 R
C21 C 1.1013(5) 1.0073(4) 0.2773(4) 0.0462(13) Uani 1.000000 .
H21 H 1.1275(5) 1.0646(4) 0.2277(4) 0.0554(16) Uiso 1.000000 R
C22 C 1.1693(5) 0.9228(4) 0.2747(4) 0.0488(14) Uani 1.000000 .
H22 H 1.2410(5) 0.9237(4) 0.2233(4) 0.0585(17) Uiso 1.000000 R
C24 C 1.1349(5) 0.8370(4) 0.3456(4) 0.0440(13) Uani 1.000000 .
H24 H 1.1808(5) 0.7791(4) 0.3433(4) 0.0528(15) Uiso 1.000000 R
C33 C 0.7116(6) 0.5447(4) 0.5035(4) 0.0438(13) Uani 1.000000 .
H33 H 0.6222(6) 0.5280(4) 0.5384(4) 0.0526(15) Uiso 1.000000 R
C34 C 0.7498(6) 0.5239(4) 0.4193(4) 0.0467(14) Uani 1.000000 .
H34 H 0.6889(6) 0.4918(4) 0.3977(4) 0.0561(16) Uiso 1.000000 R
C35 C 0.8779(6) 0.5508(4) 0.3677(4) 0.0474(14) Uani 1.000000 .
H35 H 0.9069(6) 0.5380(4) 0.3093(4) 0.0569(17) Uiso 1.000000 R
C36 C 0.9639(5) 0.5968(3) 0.4018(3) 0.0409(12) Uani 1.000000 .
H36 H 1.0527(5) 0.6162(3) 0.3669(3) 0.0490(15) Uiso 1.000000 R
C29 C 0.6431(5) 0.8204(3) 0.4522(3) 0.0341(11) Uani 1.000000 .
H29a H 0.5738(19) 0.7841(3) 0.4386(18) 0.0511(17) Uiso 1.000000 GR
H29b H 0.7320(11) 0.8012(5) 0.4252(15) 0.0511(17) Uiso 1.000000 GR
H29c H 0.632(3) 0.8063(4) 0.5195(4) 0.0511(17) Uiso 1.000000 GR


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
Br3 Cu2 2.5154(9) . ?
Br3 Cu1 2.6422(9) . ?
Br4 Cu2 2.5086(9) . ?
Br4 Cu1 2.4331(9) . ?
Cu2 Cu1 2.8783(10) . ?
Cu2 S2 2.2974(14) . ?
Cu2 N6 2.049(4) . ?
Cu1 S1 2.2793(14) . ?
Cu1 N3 2.048(4) . ?
S1 C1 1.688(5) . ?
S2 C2 1.676(5) . ?
N3 C10 1.337(6) . ?
N3 C14 1.339(6) . ?
N2 C6 1.464(5) . ?
N2 C1 1.374(6) . ?
N2 C9 1.391(6) . ?
N1 C1 1.366(5) . ?
N1 C3 1.390(6) . ?
N1 C15 1.473(6) . ?
N4 C26 1.469(5) . ?
N4 C2 1.371(5) . ?
N4 C19 1.389(6) . ?
N5 C2 1.365(6) . ?
N5 C23 1.463(6) . ?
N5 C25 1.391(6) . ?
N6 C37 1.345(6) . ?
N6 C33 1.347(6) . ?
C10 C11 1.395(7) . ?
C10 C6 1.497(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9500 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C3 C9 1.381(7) . ?
C3 C4 1.393(7) . ?
C9 C8 1.378(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(8) . ?
C7 H7 0.9500 . ?
C7 C5 1.385(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.522(6) . ?
C16 C17 1.398(6) . ?
C16 C28 1.394(6) 2_666 ?
C17 C30 1.387(6) 2_666 ?
C17 C18 1.508(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 C27 1.404(6) . ?
C31 C32 1.506(6) . ?
C27 C26 1.518(6) . ?
C27 C28 1.411(6) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C37 1.519(6) . ?
C37 C36 1.374(7) . ?
C28 C29 1.516(6) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C25 C19 1.395(6) . ?
C25 C24 1.387(7) . ?
C19 C20 1.395(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C24 1.391(7) . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.382(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(7) . ?
C36 H36 0.9500 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 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
Cu1 Br3 Cu2 67.79(2) . . ?
Cu1 Br4 Cu2 71.23(3) . . ?
Br4 Cu2 Br3 107.05(3) . . ?
Cu1 Cu2 Br3 58.20(2) . . ?
Cu1 Cu2 Br4 53.17(2) . . ?
S2 Cu2 Br3 105.93(4) . . ?
S2 Cu2 Br4 115.80(4) . . ?
S2 Cu2 Cu1 145.30(4) . . ?
N6 Cu2 Br3 108.74(11) . . ?
N6 Cu2 Br4 109.53(11) . . ?
N6 Cu2 Cu1 104.99(11) . . ?
N6 Cu2 S2 109.52(11) . . ?
Br4 Cu1 Br3 105.42(3) . . ?
Cu2 Cu1 Br3 54.01(2) . . ?
Cu2 Cu1 Br4 55.61(2) . . ?
S1 Cu1 Br3 110.16(5) . . ?
S1 Cu1 Br4 118.49(5) . . ?
S1 Cu1 Cu2 114.75(4) . . ?
N3 Cu1 Br3 100.79(12) . . ?
N3 Cu1 Br4 109.70(12) . . ?
N3 Cu1 Cu2 133.37(12) . . ?
N3 Cu1 S1 110.70(12) . . ?
C1 S1 Cu1 107.94(16) . . ?
C2 S2 Cu2 104.92(15) . . ?
C10 N3 Cu1 120.3(3) . . ?
C14 N3 Cu1 121.6(4) . . ?
C14 N3 C10 118.2(4) . . ?
C1 N2 C6 126.6(4) . . ?
C9 N2 C6 123.6(4) . . ?
C9 N2 C1 109.4(4) . . ?
C3 N1 C1 109.9(4) . . ?
C15 N1 C1 121.8(4) . . ?
C15 N1 C3 127.6(4) . . ?
C2 N4 C26 124.2(4) . . ?
C19 N4 C26 125.0(4) . . ?
C19 N4 C2 109.8(4) . . ?
C23 N5 C2 124.4(4) . . ?
C25 N5 C2 110.3(4) . . ?
C25 N5 C23 124.5(4) . . ?
C37 N6 Cu2 123.7(3) . . ?
C33 N6 Cu2 118.4(3) . . ?
C33 N6 C37 117.8(4) . . ?
C11 C10 N3 121.0(5) . . ?
C6 C10 N3 117.2(4) . . ?
C6 C10 C11 121.9(5) . . ?
H11 C11 C10 120.3(3) . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3(4) . . ?
H12 C12 C11 119.9(4) . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9(3) . . ?
H13 C13 C12 121.2(3) . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 H13 121.2(3) . . ?
C13 C14 N3 123.7(6) . . ?
H14 C14 N3 118.1(3) . . ?
H14 C14 C13 118.1(3) . . ?
C10 C6 N2 112.6(4) . . ?
H6a C6 N2 109.1(2) . . ?
H6a C6 C10 109.1(3) . . ?
H6b C6 N2 109.1(2) . . ?
H6b C6 C10 109.1(3) . . ?
H6b C6 H6a 107.8 . . ?
N2 C1 S1 128.2(3) . . ?
N1 C1 S1 125.2(4) . . ?
N1 C1 N2 106.6(4) . . ?
C9 C3 N1 106.9(4) . . ?
C4 C3 N1 132.2(5) . . ?
C4 C3 C9 120.9(5) . . ?
C3 C9 N2 107.2(4) . . ?
C8 C9 N2 130.5(5) . . ?
C8 C9 C3 122.4(5) . . ?
H8 C8 C9 121.7(3) . . ?
C7 C8 C9 116.5(5) . . ?
C7 C8 H8 121.7(4) . . ?
H7 C7 C8 119.3(4) . . ?
C5 C7 C8 121.5(6) . . ?
C5 C7 H7 119.3(3) . . ?
H5 C5 C7 119.0(3) . . ?
C4 C5 C7 121.9(5) . . ?
C4 C5 H5 119.0(3) . . ?
C5 C4 C3 116.7(5) . . ?
H4 C4 C3 121.6(3) . . ?
H4 C4 C5 121.6(3) . . ?
H15a C15 N1 108.7(3) . . ?
H15b C15 N1 108.7(2) . . ?
H15b C15 H15a 107.6 . . ?
C16 C15 N1 114.3(4) . . ?
C16 C15 H15a 108.7(3) . . ?
C16 C15 H15b 108.7(2) . . ?
C17 C16 C15 118.8(4) . . ?
C28 C16 C15 120.3(4) 2_666 . ?
C28 C16 C17 120.9(4) 2_666 . ?
C30 C17 C16 117.8(4) 2_666 . ?
C18 C17 C16 123.7(4) . . ?
C18 C17 C30 118.6(4) . 2_666 ?
H30 C30 C17 118.3(3) . 2_666 ?
C31 C30 C17 123.3(4) . 2_666 ?
C31 C30 H30 118.3(3) . . ?
C27 C31 C30 118.2(4) . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 C27 123.1(4) . . ?
C26 C27 C31 118.8(4) . . ?
C28 C27 C31 119.8(4) . . ?
C28 C27 C26 121.4(4) . . ?
C27 C26 N4 112.0(4) . . ?
H26a C26 N4 109.2(2) . . ?
H26a C26 C27 109.2(2) . . ?
H26b C26 N4 109.2(2) . . ?
H26b C26 C27 109.2(2) . . ?
H26b C26 H26a 107.9 . . ?
N4 C2 S2 125.3(3) . . ?
N5 C2 S2 128.2(3) . . ?
N5 C2 N4 106.4(4) . . ?
H23a C23 N5 109.7(3) . . ?
H23b C23 N5 109.7(3) . . ?
H23b C23 H23a 108.2 . . ?
C37 C23 N5 110.0(4) . . ?
C37 C23 H23a 109.7(3) . . ?
C37 C23 H23b 109.7(3) . . ?
C23 C37 N6 116.2(4) . . ?
C36 C37 N6 122.1(4) . . ?
C36 C37 C23 121.7(5) . . ?
C27 C28 C16 119.8(4) . 2_666 ?
C29 C28 C16 120.1(4) . 2_666 ?
C29 C28 C27 120.2(4) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H32a C32 C31 109.5 . . ?
H32b C32 C31 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C31 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C19 C25 N5 106.3(4) . . ?
C24 C25 N5 132.3(4) . . ?
C24 C25 C19 121.3(5) . . ?
C25 C19 N4 107.0(4) . . ?
C20 C19 N4 131.7(4) . . ?
C20 C19 C25 121.2(4) . . ?
H20 C20 C19 121.4(3) . . ?
C21 C20 C19 117.3(5) . . ?
C21 C20 H20 121.4(3) . . ?
H21 C21 C20 119.2(3) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2(3) . . ?
H22 C22 C21 119.2(3) . . ?
C24 C22 C21 121.6(5) . . ?
C24 C22 H22 119.2(3) . . ?
C22 C24 C25 117.0(5) . . ?
H24 C24 C25 121.5(3) . . ?
H24 C24 C22 121.5(3) . . ?
H33 C33 N6 118.5(3) . . ?
C34 C33 N6 123.0(5) . . ?
C34 C33 H33 118.5(3) . . ?
H34 C34 C33 120.8(3) . . ?
C35 C34 C33 118.4(5) . . ?
C35 C34 H34 120.8(3) . . ?
H35 C35 C34 120.4(3) . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.4(3) . . ?
C35 C36 C37 119.5(5) . . ?
H36 C36 C37 120.2(3) . . ?
H36 C36 C35 120.2(3) . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 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
Cu2 S2 C2 N4 135.5(2) . . . . ?
Cu2 S2 C2 N5 -48.2(2) . . . . ?
Cu2 N6 C37 C23 -4.7(4) . . . . ?
Cu2 N6 C37 C36 177.7(3) . . . . ?
Cu2 N6 C33 C34 -176.9(4) . . . . ?
Cu1 S1 C1 N2 31.1(2) . . . . ?
Cu1 S1 C1 N1 -151.3(3) . . . . ?
Cu1 N3 C10 C11 178.1(4) . . . . ?
Cu1 N3 C10 C6 -0.4(4) . . . . ?
Cu1 N3 C14 C13 -179.0(4) . . . . ?
S1 C1 N2 C6 -7.7(5) . . . . ?
S1 C1 N2 C9 178.8(4) . . . . ?
S1 C1 N1 C3 -179.9(4) . . . . ?
S1 C1 N1 C15 9.2(5) . . . . ?
S2 C2 N4 C26 -16.9(5) . . . . ?
S2 C2 N4 C19 174.0(4) . . . . ?
S2 C2 N5 C23 14.4(5) . . . . ?
S2 C2 N5 C25 -175.1(4) . . . . ?
N3 C10 C11 C12 2.2(6) . . . . ?
N3 C10 C6 N2 87.0(4) . . . . ?
N3 C14 C13 C12 -0.4(7) . . . . ?
N2 C6 C10 C11 -91.5(5) . . . . ?
N2 C1 N1 C3 -1.8(4) . . . . ?
N2 C1 N1 C15 -172.7(3) . . . . ?
N2 C9 C3 N1 -1.5(4) . . . . ?
N2 C9 C3 C4 178.9(4) . . . . ?
N2 C9 C8 C7 -179.0(6) . . . . ?
N1 C3 C9 C8 178.5(4) . . . . ?
N1 C3 C4 C5 -179.7(6) . . . . ?
N1 C15 C16 C17 -118.3(4) . . . . ?
N1 C15 C16 C28 62.2(5) . . . 2_666 ?
N4 C26 C27 C31 -125.7(4) . . . . ?
N4 C26 C27 C28 54.6(4) . . . . ?
N4 C2 N5 C23 -168.7(3) . . . . ?
N4 C2 N5 C25 1.8(4) . . . . ?
N4 C19 C25 N5 -2.0(4) . . . . ?
N4 C19 C25 C24 -179.0(4) . . . . ?
N4 C19 C20 C21 177.3(5) . . . . ?
N5 C23 C37 N6 -82.3(4) . . . . ?
N5 C23 C37 C36 95.3(4) . . . . ?
N5 C25 C19 C20 175.0(3) . . . . ?
N5 C25 C24 C22 -174.3(6) . . . . ?
N6 C37 C36 C35 0.2(5) . . . . ?
N6 C33 C34 C35 -1.9(6) . . . . ?
C10 C11 C12 C13 -2.5(6) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C3 C9 C8 C7 1.0(6) . . . . ?
C3 C4 C5 C7 1.7(6) . . . . ?
C9 C8 C7 C5 0.5(7) . . . . ?
C8 C7 C5 C4 -1.9(8) . . . . ?
C15 C16 C17 C30 -178.7(4) . . . 2_666 ?
C15 C16 C17 C18 1.1(5) . . . . ?
C15 C16 C28 C27 -177.7(4) . . 2_666 2_666 ?
C15 C16 C28 C29 1.9(5) . . 2_666 2_666 ?
C16 C17 C30 C31 -4.2(5) . . 2_666 2_666 ?
C16 C28 C27 C31 3.2(5) 2_666 . . . ?
C16 C28 C27 C26 -177.1(4) 2_666 . . . ?
C17 C30 C31 C27 -3.8(5) 2_666 . . . ?
C17 C30 C31 C32 176.2(5) 2_666 . . . ?
C30 C31 C27 C26 -179.7(4) . . . . ?
C30 C31 C27 C28 -0.0(5) . . . . ?
C31 C27 C28 C29 -177.2(4) . . . . ?
C23 C37 C36 C35 -177.2(4) . . . . ?
C37 C36 C35 C34 0.3(5) . . . . ?
C25 C19 C20 C21 1.2(5) . . . . ?
C25 C24 C22 C21 -0.8(6) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C24 0.0(6) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?

_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 -0.986 -0.716 0.000 522.6 166.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'Nylone loop'
_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_mo_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2416082'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2025-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_name_systematic        SCuI
_chemical_formula_moiety         'C74 H68 Cu4 I4 N12 S4, [+ solvents]'
_chemical_formula_sum            'C74 H68 Cu4 I4 N12 S4'
_chemical_formula_weight         2015.510
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.2882(14)
_cell_length_b                   14.6183(17)
_cell_length_c                   15.560(2)
_cell_angle_alpha                72.964(4)
_cell_angle_beta                 78.573(5)
_cell_angle_gamma                89.436(4)
_cell_volume                     2190.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.994
_cell_measurement_theta_min      2.432
_exptl_absorpt_coefficient_mu    2.506
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             988.791
_exptl_crystal_preparation       'SLOW EVAPORATION'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from CH3CN by slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60706
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.02
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-V Photon II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6921
_reflns_number_total             9699
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.7039
_refine_diff_density_min         -1.1723
_refine_diff_density_rms         0.1464
_refine_ls_d_res_high            0.7786
_refine_ls_d_res_low             10.0709
_refine_ls_goodness_of_fit_ref   1.0194
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9699
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.0145
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+0.9241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0708
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(Cu1)
Uanis(S2) = Uanis(Cu2)
Uanis(H14a) = Uanis(H14b)
2. Rigid body (RIGU) restrains
 C7, H7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, H25c
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, H30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, H6b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, H37b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, H25b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H14b, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H26c, H26b, C26, H26a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H18a, C18, H18b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H13, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, H6b, H6a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, H4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, H37a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H14a, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, H14a, H14b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H14b, C14, H14a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H34, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H23a, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, H14a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      ECP-def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-01-07_14-48-20
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
I2 I 0.53078(2) 0.892599(16) 0.301092(17) 0.04045(7) Uani 1.000000 . .
I1 I 0.19867(2) 1.047140(17) 0.202024(16) 0.04267(7) Uani 1.000000 . .
Cu1 Cu 0.26672(5) 0.90028(3) 0.32746(3) 0.04243(11) Uani 1.000000 . .
Cu2 Cu 0.44145(5) 1.06609(3) 0.22198(3) 0.04231(11) Uani 1.000000 . .
S2 S 0.46604(9) 1.17344(7) 0.30189(6) 0.04231(11) Uani 1.000000 . .
S1 S 0.20222(10) 0.74729(7) 0.33179(6) 0.04243(11) Uani 1.000000 . .
N6 N 0.5679(3) 1.11011(19) 0.09451(19) 0.0384(7) Uani 1.000000 . .
N5 N 0.7199(3) 1.21905(19) 0.19918(18) 0.0354(7) Uani 1.000000 . .
N4 N 0.6273(3) 1.33355(18) 0.25145(18) 0.0338(6) Uani 1.000000 . U
N1 N 0.1346(3) 0.60331(18) 0.49111(18) 0.0302(6) Uani 1.000000 . .
N2 N 0.0214(3) 0.73178(18) 0.49086(19) 0.0345(6) Uani 1.000000 . .
N3 N 0.1994(3) 0.91555(19) 0.45600(19) 0.0371(7) Uani 1.000000 . .
C19 C 0.5247(4) 1.1122(3) 0.0192(3) 0.0470(10) Uani 1.000000 . .
H19 H 0.432(5) 1.095(3) 0.018(3) 0.083(16) Uani 1.000000 . .
C7 C 0.6059(5) 1.1388(3) -0.0680(3) 0.0568(11) Uani 1.000000 . U
H7 H 0.566(4) 1.141(3) -0.127(3) 0.073(13) Uani 1.000000 . U
C3 C 0.7360(5) 1.1645(4) -0.0757(3) 0.0669(13) Uani 1.000000 . .
H3 H 0.800(6) 1.190(4) -0.147(3) 0.12(2) Uani 1.000000 . .
C4 C 0.7830(4) 1.1634(3) 0.0020(3) 0.0566(11) Uani 1.000000 . U
H4 H 0.890(4) 1.172(4) 0.004(3) 0.12(2) Uani 1.000000 . U
C5 C 0.6956(3) 1.1347(2) 0.0867(2) 0.0372(8) Uani 1.000000 . .
C23 C 0.7403(4) 1.1301(3) 0.1751(3) 0.0363(9) Uani 1.000000 . U
H23a H 0.680(5) 1.072(3) 0.234(3) 0.075(15) Uani 1.000000 . U
H23b H 0.847(5) 1.116(2) 0.166(3) 0.068(13) Uani 1.000000 . .
C2 C 0.6073(3) 1.2423(2) 0.2489(2) 0.0331(8) Uani 1.000000 . .
C8 C 0.7538(3) 1.3694(2) 0.2012(2) 0.0373(8) Uani 1.000000 . .
C9 C 0.8126(3) 1.2967(2) 0.1690(2) 0.0386(8) Uani 1.000000 . .
C10 C 0.9409(4) 1.3067(4) 0.1172(3) 0.0527(11) Uani 1.000000 . .
H10 H 0.979(4) 1.252(3) 0.095(2) 0.061(12) Uani 1.000000 . .
C11 C 1.0073(5) 1.3950(3) 0.0961(3) 0.0603(12) Uani 1.000000 . .
H11 H 1.102(4) 1.405(4) 0.055(4) 0.14(2) Uani 1.000000 . .
C12 C 0.9480(5) 1.4691(4) 0.1258(3) 0.0615(12) Uani 1.000000 . .
H12 H 1.004(4) 1.541(4) 0.110(3) 0.092(16) Uani 1.000000 . .
C13 C 0.8201(4) 1.4583(3) 0.1798(3) 0.0484(10) Uani 1.000000 . U
H13 H 0.782(5) 1.520(3) 0.205(3) 0.100(18) Uani 1.000000 . U
C14 C 0.5215(4) 1.3859(3) 0.2924(3) 0.0357(8) Uani 1.000000 . U
H14a H 0.440(4) 1.329(2) 0.349(3) 0.054(8) Uani 1.000000 . U
H14b H 0.478(4) 1.426(2) 0.236(3) 0.054(8) Uani 1.000000 . U
C15 C 0.5712(3) 1.4552(2) 0.3365(2) 0.0298(7) Uani 1.000000 . .
C16 C 0.3685(3) 0.5781(2) 0.5890(2) 0.0283(7) Uani 1.000000 . .
C17 C 0.3202(3) 0.5131(2) 0.5499(2) 0.0275(7) Uani 1.000000 . .
C18 C 0.2490(4) 0.5474(3) 0.4706(2) 0.0338(8) Uani 1.000000 . U
H18a H 0.313(4) 0.596(3) 0.406(3) 0.068(13) Uani 1.000000 . U
H18b H 0.220(4) 0.489(2) 0.450(2) 0.053(10) Uani 1.000000 . U
C1 C 0.1195(3) 0.6946(2) 0.4393(2) 0.0312(7) Uani 1.000000 . .
C6 C -0.0097(4) 0.8323(2) 0.4687(3) 0.0382(9) Uani 1.000000 . U
H6a H -0.118(4) 0.833(3) 0.503(2) 0.052(9) Uani 1.000000 . U
H6b H 0.003(4) 0.859(2) 0.398(2) 0.053(9) Uani 1.000000 . U
C21 C 0.0785(3) 0.8857(2) 0.5069(2) 0.0349(8) Uani 1.000000 . .
C22 C 0.3397(3) 0.4154(2) 0.5841(2) 0.0299(7) Uani 1.000000 . .
C20 C 0.4060(3) 0.3848(2) 0.6568(2) 0.0315(8) Uani 1.000000 . .
H20 H 0.416(4) 0.307(3) 0.686(2) 0.061(12) Uani 1.000000 . .
C24 C 0.5511(3) 1.5538(2) 0.3023(2) 0.0326(8) Uani 1.000000 . .
C25 C 0.4860(5) 1.5948(3) 0.2207(3) 0.0530(11) Uani 1.000000 . U
H25a H 0.541(5) 1.574(3) 0.162(3) 0.10(2) Uani 1.000000 . .
H25b H 0.388(5) 1.567(3) 0.232(3) 0.086(16) Uani 1.000000 . U
H25c H 0.498(6) 1.669(3) 0.201(3) 0.13(2) Uani 1.000000 . U
C26 C 0.2913(4) 0.3402(3) 0.5474(3) 0.0451(10) Uani 1.000000 . U
H26a H 0.323(4) 0.353(3) 0.481(3) 0.062(8) Uani 1.000000 . U
H26b H 0.338(4) 0.271(3) 0.577(3) 0.059(7) Uani 1.000000 . U
H26c H 0.186(4) 0.333(2) 0.563(2) 0.051(7) Uani 1.000000 . U
C27 C -0.0289(3) 0.6623(2) 0.5739(2) 0.0340(8) Uani 1.000000 . .
C28 C 0.0416(3) 0.5804(2) 0.5731(2) 0.0323(8) Uani 1.000000 . .
C29 C 0.0086(4) 0.4954(3) 0.6435(3) 0.0400(9) Uani 1.000000 . .
H29 H 0.061(3) 0.436(3) 0.642(2) 0.051(10) Uani 1.000000 . .
C30 C -0.0950(4) 0.4946(3) 0.7152(3) 0.0473(10) Uani 1.000000 . U
H30 H -0.120(4) 0.430(3) 0.771(3) 0.074(13) Uani 1.000000 . U
C31 C -0.1636(4) 0.5775(3) 0.7171(3) 0.0506(10) Uani 1.000000 . .
H31 H -0.235(4) 0.574(3) 0.781(3) 0.085(15) Uani 1.000000 . .
C32 C -0.1321(4) 0.6630(3) 0.6468(3) 0.0471(10) Uani 1.000000 . .
H32 H -0.186(4) 0.722(3) 0.651(3) 0.062(12) Uani 1.000000 . .
C33 C 0.2818(4) 0.9588(3) 0.4900(3) 0.0449(10) Uani 1.000000 . .
H33 H 0.376(4) 0.983(3) 0.448(2) 0.081(16) Uani 1.000000 . .
C34 C 0.2467(4) 0.9753(3) 0.5743(3) 0.0488(10) Uani 1.000000 . U
H34 H 0.309(4) 1.004(3) 0.601(2) 0.063(11) Uani 1.000000 . U
C35 C 0.1214(4) 0.9450(3) 0.6266(3) 0.0501(10) Uani 1.000000 . .
H35 H 0.086(5) 0.959(3) 0.690(3) 0.094(16) Uani 1.000000 . .
C36 C 0.0353(4) 0.8994(3) 0.5920(3) 0.0434(9) Uani 1.000000 . .
H36 H -0.061(4) 0.880(3) 0.631(3) 0.095(17) Uani 1.000000 . .
C37 C 0.3550(4) 0.6848(3) 0.5492(3) 0.0375(9) Uani 1.000000 . U
H37a H 0.361(3) 0.704(2) 0.477(2) 0.040(9) Uani 1.000000 . U
H37b H 0.259(4) 0.709(2) 0.577(3) 0.056(11) Uani 1.000000 . U
H37c H 0.430(4) 0.723(3) 0.565(3) 0.061(12) Uani 1.000000 . .


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
I2 Cu1 2.6723(6) . ?
I2 Cu2 2.7139(6) . ?
I1 Cu1 2.6392(6) . ?
I1 Cu2 2.6044(6) . ?
Cu1 Cu2 2.8959(7) . ?
Cu1 S1 2.3173(10) . ?
Cu1 N3 2.059(3) . ?
Cu2 S2 2.3127(10) . ?
Cu2 N6 2.071(3) . ?
S2 C2 1.695(3) . ?
S1 C1 1.677(3) . ?
N6 C19 1.325(5) . ?
N6 C5 1.339(4) . ?
N5 C23 1.458(4) . ?
N5 C2 1.359(4) . ?
N5 C9 1.397(4) . ?
N4 C2 1.365(4) . ?
N4 C8 1.396(4) . ?
N4 C14 1.474(4) . ?
N1 C18 1.463(4) . ?
N1 C1 1.367(4) . ?
N1 C28 1.388(4) . ?
N2 C1 1.372(4) . ?
N2 C6 1.455(4) . ?
N2 C27 1.395(4) . ?
N3 C21 1.336(4) . ?
N3 C33 1.335(5) . ?
C19 H19 0.99(4) . ?
C19 C7 1.392(6) . ?
C7 H7 1.07(4) . ?
C7 C3 1.366(6) . ?
C3 H3 1.13(5) . ?
C3 C4 1.384(6) . ?
C4 H4 1.12(4) . ?
C4 C5 1.392(5) . ?
C5 C23 1.517(5) . ?
C23 H23a 1.13(4) . ?
C23 H23b 1.11(4) . ?
C8 C9 1.388(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.388(5) . ?
C10 H10 1.01(4) . ?
C10 C11 1.385(6) . ?
C11 H11 1.04(4) . ?
C11 C12 1.389(6) . ?
C12 H12 1.15(4) . ?
C12 C13 1.396(6) . ?
C13 H13 1.12(4) . ?
C14 H14a 1.21(4) . ?
C14 H14b 1.08(4) . ?
C14 C15 1.521(4) . ?
C15 C16 1.383(4) 2_676 ?
C15 C24 1.411(4) . ?
C16 C17 1.410(4) . ?
C16 C37 1.517(5) . ?
C17 C18 1.516(4) . ?
C17 C22 1.397(4) . ?
C18 H18a 1.13(4) . ?
C18 H18b 1.06(3) . ?
C6 H6a 1.14(3) . ?
C6 H6b 1.04(3) . ?
C6 C21 1.512(5) . ?
C21 C36 1.382(5) . ?
C22 C20 1.395(4) . ?
C22 C26 1.510(5) . ?
C20 H20 1.11(4) . ?
C20 C24 1.364(4) 2_676 ?
C24 C25 1.517(5) . ?
C25 H25a 1.09(4) . ?
C25 H25b 1.05(4) . ?
C25 H25c 1.05(4) . ?
C26 H26a 0.98(4) . ?
C26 H26b 1.13(4) . ?
C26 H26c 1.06(4) . ?
C27 C28 1.396(4) . ?
C27 C32 1.394(5) . ?
C28 C29 1.387(5) . ?
C29 H29 1.02(4) . ?
C29 C30 1.379(5) . ?
C30 H30 1.07(4) . ?
C30 C31 1.402(6) . ?
C31 H31 1.10(4) . ?
C31 C32 1.389(6) . ?
C32 H32 1.04(4) . ?
C33 H33 1.06(4) . ?
C33 C34 1.381(5) . ?
C34 H34 0.98(3) . ?
C34 C35 1.380(6) . ?
C35 H35 1.05(4) . ?
C35 C36 1.389(5) . ?
C36 H36 1.05(4) . ?
C37 H37a 1.07(3) . ?
C37 H37b 1.09(4) . ?
C37 H37c 1.06(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I2 Cu1 65.042(14) . . ?
Cu2 I1 Cu1 67.041(15) . . ?
I1 Cu1 I2 110.512(17) . . ?
Cu2 Cu1 I2 58.173(14) . . ?
Cu2 Cu1 I1 55.906(14) . . ?
S1 Cu1 I2 101.94(3) . . ?
S1 Cu1 I1 118.29(3) . . ?
S1 Cu1 Cu2 143.82(3) . . ?
N3 Cu1 I2 107.77(8) . . ?
N3 Cu1 I1 109.74(8) . . ?
N3 Cu1 Cu2 107.05(8) . . ?
N3 Cu1 S1 107.94(8) . . ?
I1 Cu2 I2 110.285(17) . . ?
Cu1 Cu2 I2 56.785(14) . . ?
Cu1 Cu2 I1 57.053(14) . . ?
S2 Cu2 I2 111.29(3) . . ?
S2 Cu2 I1 113.14(3) . . ?
S2 Cu2 Cu1 114.15(3) . . ?
N6 Cu2 I2 102.77(8) . . ?
N6 Cu2 I1 109.81(8) . . ?
N6 Cu2 Cu1 136.50(8) . . ?
N6 Cu2 S2 109.04(8) . . ?
C2 S2 Cu2 108.63(11) . . ?
C1 S1 Cu1 106.15(11) . . ?
C19 N6 Cu2 120.6(3) . . ?
C5 N6 Cu2 120.7(2) . . ?
C5 N6 C19 118.7(3) . . ?
C2 N5 C23 126.4(3) . . ?
C9 N5 C23 124.2(3) . . ?
C9 N5 C2 109.3(3) . . ?
C8 N4 C2 109.4(3) . . ?
C14 N4 C2 122.6(3) . . ?
C14 N4 C8 127.6(3) . . ?
C1 N1 C18 123.7(3) . . ?
C28 N1 C18 125.2(3) . . ?
C28 N1 C1 109.9(3) . . ?
C6 N2 C1 124.7(3) . . ?
C27 N2 C1 109.5(3) . . ?
C27 N2 C6 125.0(3) . . ?
C21 N3 Cu1 124.1(2) . . ?
C33 N3 Cu1 117.7(3) . . ?
C33 N3 C21 118.1(3) . . ?
H19 C19 N6 124(2) . . ?
C7 C19 N6 123.1(4) . . ?
C7 C19 H19 112(2) . . ?
H7 C7 C19 120(2) . . ?
C3 C7 C19 118.0(4) . . ?
C3 C7 H7 122(2) . . ?
H3 C3 C7 118(3) . . ?
C4 C3 C7 119.8(4) . . ?
C4 C3 H3 122(3) . . ?
H4 C4 C3 125(2) . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 116(2) . . ?
C4 C5 N6 121.8(3) . . ?
C23 C5 N6 116.6(3) . . ?
C23 C5 C4 121.6(4) . . ?
C5 C23 N5 112.0(3) . . ?
H23a C23 N5 106.7(18) . . ?
H23a C23 C5 109(2) . . ?
H23b C23 N5 109(2) . . ?
H23b C23 C5 108(2) . . ?
H23b C23 H23a 111(3) . . ?
N5 C2 S2 128.3(2) . . ?
N4 C2 S2 124.2(2) . . ?
N4 C2 N5 107.5(3) . . ?
C9 C8 N4 106.6(3) . . ?
C13 C8 N4 132.3(3) . . ?
C13 C8 C9 121.0(3) . . ?
C8 C9 N5 107.1(3) . . ?
C10 C9 N5 130.4(3) . . ?
C10 C9 C8 122.5(4) . . ?
H10 C10 C9 119(2) . . ?
C11 C10 C9 116.6(4) . . ?
C11 C10 H10 124(2) . . ?
H11 C11 C10 118(3) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 121(3) . . ?
H12 C12 C11 122(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 116(3) . . ?
C12 C13 C8 116.5(4) . . ?
H13 C13 C8 126(2) . . ?
H13 C13 C12 118(2) . . ?
H14a C14 N4 109.5(15) . . ?
H14b C14 N4 105.3(17) . . ?
H14b C14 H14a 111(3) . . ?
C15 C14 N4 113.9(3) . . ?
C15 C14 H14a 108.9(17) . . ?
C15 C14 H14b 108.6(18) . . ?
C16 C15 C14 120.6(3) 2_676 . ?
C24 C15 C14 119.0(3) . . ?
C24 C15 C16 120.3(3) . 2_676 ?
C17 C16 C15 120.2(3) . 2_676 ?
C37 C16 C15 119.8(3) . 2_676 ?
C37 C16 C17 120.0(3) . . ?
C18 C17 C16 121.2(3) . . ?
C22 C17 C16 119.3(3) . . ?
C22 C17 C18 119.5(3) . . ?
C17 C18 N1 112.8(3) . . ?
H18a C18 N1 105(2) . . ?
H18a C18 C17 114(2) . . ?
H18b C18 N1 110(2) . . ?
H18b C18 C17 111.1(18) . . ?
H18b C18 H18a 104(2) . . ?
N1 C1 S1 125.6(2) . . ?
N2 C1 S1 127.5(2) . . ?
N2 C1 N1 106.9(3) . . ?
H6a C6 N2 105.6(19) . . ?
H6b C6 N2 108.0(18) . . ?
H6b C6 H6a 111(3) . . ?
C21 C6 N2 109.6(3) . . ?
C21 C6 H6a 110.3(17) . . ?
C21 C6 H6b 112(2) . . ?
C6 C21 N3 116.8(3) . . ?
C36 C21 N3 122.6(3) . . ?
C36 C21 C6 120.6(4) . . ?
C20 C22 C17 118.9(3) . . ?
C26 C22 C17 123.4(3) . . ?
C26 C22 C20 117.7(3) . . ?
H20 C20 C22 118.2(17) . . ?
C24 C20 C22 122.5(3) 2_676 . ?
C24 C20 H20 119.0(17) 2_676 . ?
C20 C24 C15 118.6(3) 2_676 . ?
C25 C24 C15 122.9(3) . . ?
C25 C24 C20 118.5(3) . 2_676 ?
H25a C25 C24 108(2) . . ?
H25b C25 C24 113(2) . . ?
H25b C25 H25a 106(4) . . ?
H25c C25 C24 108(2) . . ?
H25c C25 H25a 105(4) . . ?
H25c C25 H25b 115(4) . . ?
H26a C26 C22 113(2) . . ?
H26b C26 C22 108.3(18) . . ?
H26b C26 H26a 103(3) . . ?
H26c C26 C22 110.6(17) . . ?
H26c C26 H26a 109(3) . . ?
H26c C26 H26b 112(3) . . ?
C28 C27 N2 106.7(3) . . ?
C32 C27 N2 131.7(3) . . ?
C32 C27 C28 121.5(3) . . ?
C27 C28 N1 106.8(3) . . ?
C29 C28 N1 132.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
H29 C29 C28 120(2) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 H29 122(2) . . ?
H30 C30 C29 119(2) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 120(2) . . ?
H31 C31 C30 117(2) . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31 121(2) . . ?
C31 C32 C27 116.7(4) . . ?
H32 C32 C27 124(2) . . ?
H32 C32 C31 119(2) . . ?
H33 C33 N3 117(2) . . ?
C34 C33 N3 123.0(4) . . ?
C34 C33 H33 120(2) . . ?
H34 C34 C33 123(2) . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 118(2) . . ?
H35 C35 C34 123(3) . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 118(3) . . ?
C35 C36 C21 118.9(4) . . ?
H36 C36 C21 124(2) . . ?
H36 C36 C35 117(2) . . ?
H37a C37 C16 110.9(16) . . ?
H37b C37 C16 112.8(18) . . ?
H37b C37 H37a 105(3) . . ?
H37c C37 C16 109(2) . . ?
H37c C37 H37a 111(3) . . ?
H37c C37 H37b 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -135.68(17) . . . . ?
Cu1 S1 C1 N2 47.24(16) . . . . ?
Cu1 N3 C21 C6 3.7(3) . . . . ?
Cu1 N3 C21 C36 -178.2(3) . . . . ?
Cu1 N3 C33 C34 178.3(3) . . . . ?
Cu2 S2 C2 N5 -29.25(17) . . . . ?
Cu2 S2 C2 N4 152.34(18) . . . . ?
Cu2 N6 C19 C7 -178.4(3) . . . . ?
Cu2 N6 C5 C4 179.2(3) . . . . ?
Cu2 N6 C5 C23 -1.0(3) . . . . ?
S2 C2 N5 C23 4.6(4) . . . . ?
S2 C2 N5 C9 -179.1(3) . . . . ?
S2 C2 N4 C8 179.8(3) . . . . ?
S2 C2 N4 C14 -7.1(4) . . . . ?
S1 C1 N1 C18 17.4(3) . . . . ?
S1 C1 N1 C28 -174.3(3) . . . . ?
S1 C1 N2 C6 -14.0(4) . . . . ?
S1 C1 N2 C27 175.3(3) . . . . ?
N6 C19 C7 C3 -0.3(5) . . . . ?
N6 C5 C4 C3 -1.3(4) . . . . ?
N6 C5 C23 N5 -87.5(3) . . . . ?
N5 C23 C5 C4 92.3(4) . . . . ?
N5 C2 N4 C8 1.1(3) . . . . ?
N5 C2 N4 C14 174.2(2) . . . . ?
N5 C9 C8 N4 1.0(3) . . . . ?
N5 C9 C8 C13 -177.8(3) . . . . ?
N5 C9 C10 C11 178.2(5) . . . . ?
N4 C8 C9 C10 -178.9(3) . . . . ?
N4 C8 C13 C12 -179.1(4) . . . . ?
N4 C14 C15 C16 -63.3(4) . . . 2_676 ?
N4 C14 C15 C24 118.8(3) . . . . ?
N1 C18 C17 C16 -55.7(4) . . . . ?
N1 C18 C17 C22 125.1(3) . . . . ?
N1 C1 N2 C6 168.4(2) . . . . ?
N1 C1 N2 C27 -2.2(3) . . . . ?
N1 C28 C27 N2 1.7(3) . . . . ?
N1 C28 C27 C32 178.9(3) . . . . ?
N1 C28 C29 C30 -176.8(4) . . . . ?
N2 C6 C21 N3 83.7(3) . . . . ?
N2 C6 C21 C36 -94.4(3) . . . . ?
N2 C27 C28 C29 -175.2(3) . . . . ?
N2 C27 C32 C31 174.7(4) . . . . ?
N3 C21 C36 C35 -0.8(4) . . . . ?
N3 C33 C34 C35 0.7(5) . . . . ?
C19 C7 C3 C4 -0.1(5) . . . . ?
C7 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C23 179.0(4) . . . . ?
C8 C9 C10 C11 -2.1(4) . . . . ?
C8 C13 C12 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C14 C15 C16 C17 178.6(3) . . 2_676 2_676 ?
C14 C15 C16 C37 -1.6(4) . . 2_676 2_676 ?
C14 C15 C24 C20 178.9(3) . . . 2_676 ?
C14 C15 C24 C25 -2.3(4) . . . . ?
C15 C16 C17 C18 177.6(3) 2_676 . . . ?
C15 C16 C17 C22 -3.2(4) 2_676 . . . ?
C15 C24 C20 C22 1.9(4) . . 2_676 2_676 ?
C16 C17 C22 C20 0.4(4) . . . . ?
C16 C17 C22 C26 179.7(3) . . . . ?
C17 C22 C20 C24 2.2(4) . . . 2_676 ?
C6 C21 C36 C35 177.2(3) . . . . ?
C21 C36 C35 C34 0.3(4) . . . . ?
C22 C20 C24 C25 177.0(4) . . 2_676 2_676 ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C27 C32 C31 C30 0.2(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C32 1.0(5) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?

_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 -0.827 -0.223 0.000 524.8 158.5 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'nylone loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N4 C14 0.004000 -0.007284 0.000227 0.004680
C7 H7 0.004000 0.000674 -0.000012 0.000578
C4 H4 0.004000 -0.000666 0.000389 -0.001946
C23 H23a 0.004000 -0.000716 0.000602 0.000289
C13 H13 0.004000 -0.000463 -0.000947 -0.001268
C14 H14a 0.004000 -0.000344 0.000069 -0.000102
C14 H14a 0.004000 -0.000344 0.000069 -0.000102
C14 H14a 0.004000 -0.000344 0.000069 -0.000102
C14 H14a 0.004000 -0.000344 0.000069 -0.000102
C14 H14a 0.004000 -0.000344 0.000069 -0.000102
C18 H18a 0.004000 0.001569 0.002808 -0.001409
C18 H18b 0.004000 0.000182 0.000440 -0.000448
H18a H18b 0.004000 0.001218 -0.004977 -0.002222
C6 H6a 0.004000 -0.000735 0.000313 -0.001008
C6 H6b 0.004000 0.000671 -0.000894 -0.000211
C6 H6b 0.004000 0.000671 -0.000894 -0.000211
H6a H6b 0.004000 -0.006819 0.008120 -0.002499
C25 H25b 0.004000 -0.000648 -0.000466 0.000576
C25 H25c 0.004000 -0.000445 0.001679 0.000077
C26 H26a 0.004000 0.000012 -0.001389 -0.003321
C26 H26b 0.004000 0.001464 0.001370 -0.004371
C26 H26c 0.004000 -0.000553 0.000646 -0.005691
H26a H26b 0.004000 0.009898 -0.006188 0.001738
H26a H26c 0.004000 -0.001448 -0.006884 0.001056
H26b H26c 0.004000 0.003453 0.009431 0.001734
C30 H30 0.004000 -0.000436 0.002237 0.000289
C34 H34 0.004000 -0.000460 -0.000646 0.000176
C37 H37a 0.004000 -0.000656 -0.000738 -0.001362
C37 H37b 0.004000 -0.000643 -0.000065 0.000651

