# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2308011'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C50 H44 Cu2 I2 N4 S2'
_chemical_formula_sum            'C50 H44 Cu2 I2 N4 S2'
_chemical_formula_weight         1145.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   10.4449(3)
_cell_length_b                   11.2293(3)
_cell_length_c                   21.4005(6)
_cell_angle_alpha                93.5040(10)
_cell_angle_beta                 94.2160(10)
_cell_angle_gamma                111.4220(10)
_cell_volume                     2319.83(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.065
_cell_measurement_theta_min      2.222
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-IVPHOTON'
_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                7915
_reflns_number_total             10254
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00268(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.020
_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)+(0.0269P)²+0.8764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C25(H25), C29(H29), C36(H36), C46(H46), C15(H15), C41(H41), C20(H20),
 C30(H30), C8(H8), C6(H6), C7(H7), C43(H43), C24(H24), C37(H37), C32(H32),
 C31(H31), C16(H16), C39(H39), C44(H44), C22(H22), C45(H45), C18(H18), C23(H23),
  C38(H38), C17(H17)
2.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C50(H50A,H50B,
 H50C)
;
_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
I2 I 0.43312(2) 0.40360(2) 0.17458(2) 0.05947(7) Uani 1 1 d . . . . .
I1 I 0.41425(2) 0.11106(2) 0.30476(2) 0.06838(8) Uani 1 1 d . . . . .
Cu1 Cu 0.54278(4) 0.25608(3) 0.22448(2) 0.05483(10) Uani 1 1 d . . . . .
Cu2 Cu 0.34207(4) 0.29973(3) 0.27285(2) 0.05815(10) Uani 1 1 d . . . . .
S2 S 0.19813(7) 0.35279(6) 0.33099(3) 0.04978(16) Uani 1 1 d . . . . .
S1 S 0.74408(7) 0.25051(7) 0.20077(3) 0.05451(18) Uani 1 1 d . . . . .
N2 N 0.72774(19) 0.34803(17) 0.08717(9) 0.0371(4) Uani 1 1 d . . . . .
N3 N 0.23240(19) 0.20809(17) 0.42488(8) 0.0360(4) Uani 1 1 d . . . . .
N1 N 0.9004(2) 0.47255(19) 0.15443(9) 0.0428(5) Uani 1 1 d . . . . .
N4 N 0.0501(2) 0.1084(2) 0.35692(9) 0.0456(5) Uani 1 1 d . . . . .
C4 C 0.7965(2) 0.4569(2) 0.05745(11) 0.0360(5) Uani 1 1 d . . . . .
C35 C 0.3066(2) 0.4269(2) 0.53972(11) 0.0396(5) Uani 1 1 d . . . . .
C3 C 0.9066(2) 0.5354(2) 0.10010(11) 0.0402(5) Uani 1 1 d . . . . .
C34 C 0.3751(2) 0.3450(2) 0.52124(10) 0.0374(5) Uani 1 1 d . . . . .
C13 C 0.6013(2) 0.1844(2) -0.00293(11) 0.0365(5) Uani 1 1 d . . . . .
C28 C 0.1746(2) 0.0821(2) 0.44045(10) 0.0377(5) Uani 1 1 d . . . . .
C12 C 0.5977(2) 0.2426(2) 0.06225(11) 0.0418(6) Uani 1 1 d . . . . .
H12A H 0.523254 0.274934 0.061133 0.050 Uiso 1 1 calc R U . . .
H12B H 0.577221 0.175756 0.090789 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1590(2) 0.2208(2) 0.37238(10) 0.0396(5) Uani 1 1 d . . . . .
C33 C 0.3682(2) 0.3040(2) 0.45155(10) 0.0402(5) Uani 1 1 d . . . . .
H33A H 0.389316 0.379359 0.428443 0.048 Uiso 1 1 calc R U . . .
H33B H 0.438622 0.268274 0.445573 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5226(2) 0.2034(2) -0.05485(11) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.7910(2) 0.3596(2) 0.14630(11) 0.0397(5) Uani 1 1 d . . . . .
C27 C 0.0598(2) 0.0185(2) 0.39723(11) 0.0426(6) Uani 1 1 d . . . . .
C5 C 0.7714(3) 0.4933(2) -0.00140(11) 0.0453(6) Uani 1 1 d . . . . .
H5 H 0.697499 0.441097 -0.029764 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4525(2) 0.3057(2) 0.56655(11) 0.0416(5) Uani 1 1 d . . . . .
C14 C 0.6781(2) 0.1051(2) -0.00982(12) 0.0436(6) Uani 1 1 d . . . . .
C42 C 0.4537(3) 0.3439(2) 0.63212(12) 0.0471(6) Uani 1 1 d . . . . .
C21 C 0.5271(3) 0.1459(2) -0.11597(12) 0.0474(6) Uani 1 1 d . . . . .
C25 C 0.4367(3) 0.2774(2) -0.05128(13) 0.0488(6) Uani 1 1 d . . . . .
H25 H 0.431351 0.316433 -0.012489 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2132(3) 0.0189(2) 0.48751(12) 0.0470(6) Uani 1 1 d . . . . .
H29 H 0.288640 0.061466 0.517103 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3092(3) 0.4635(2) 0.60523(12) 0.0465(6) Uani 1 1 d . . . . .
C36 C 0.2358(3) 0.4785(2) 0.49609(13) 0.0481(6) Uani 1 1 d . . . . .
H36 H 0.233867 0.457768 0.453197 0.058 Uiso 1 1 calc R U . . .
C46 C 0.5320(3) 0.2293(3) 0.55218(13) 0.0537(7) Uani 1 1 d . . . . .
H46 H 0.536037 0.204036 0.510392 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7511(3) 0.0751(2) 0.04236(15) 0.0537(7) Uani 1 1 d . . . . .
H15 H 0.750692 0.110873 0.082664 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6817(3) 0.0491(2) -0.07120(14) 0.0516(7) Uani 1 1 d . . . . .
C41 C 0.3805(3) 0.4193(3) 0.64921(12) 0.0518(7) Uani 1 1 d . . . . .
H41 H 0.379255 0.440991 0.691739 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6081(3) 0.0714(3) -0.12226(14) 0.0573(7) Uani 1 1 d . . . . .
H20 H 0.612592 0.035962 -0.162081 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1348(3) -0.1101(3) 0.48863(14) 0.0568(7) Uani 1 1 d . . . . .
H30 H 0.158123 -0.155377 0.519588 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9957(3) 0.6533(2) 0.08460(14) 0.0547(7) Uani 1 1 d . . . . .
H8 H 1.069455 0.706350 0.112799 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8609(3) 0.6107(3) -0.01606(13) 0.0544(7) Uani 1 1 d . . . . .
H6 H 0.847179 0.638208 -0.055221 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9707(3) 0.6882(3) 0.02618(15) 0.0591(8) Uani 1 1 d . . . . .
H7 H 1.029253 0.766490 0.014540 0.071 Uiso 1 1 calc R U . . .
C43 C 0.5298(3) 0.3035(3) 0.67831(13) 0.0600(8) Uani 1 1 d . . . . .
H43 H 0.530330 0.328561 0.720582 0.072 Uiso 1 1 calc R U . . .
C24 C 0.3630(3) 0.2920(3) -0.10315(15) 0.0615(8) Uani 1 1 d . . . . .
H24 H 0.308096 0.340696 -0.099315 0.074 Uiso 1 1 calc R U . . .
C37 C 0.1714(3) 0.5569(3) 0.51558(15) 0.0610(7) Uani 1 1 d . . . . .
H37 H 0.126881 0.589678 0.485910 0.073 Uiso 1 1 calc R U . . .
C9 C 0.9940(3) 0.5202(3) 0.21341(13) 0.0580(7) Uani 1 1 d . . . . .
H9 H 0.964597 0.453327 0.242419 0.070 Uiso 1 1 calc R U . . .
C32 C -0.0183(3) -0.1108(3) 0.39894(14) 0.0566(7) Uani 1 1 d . . . . .
H32 H -0.095316 -0.153365 0.370150 0.068 Uiso 1 1 calc R U . . .
C48 C -0.0546(3) 0.0871(3) 0.30234(13) 0.0621(8) Uani 1 1 d . . . . .
H48 H -0.038265 0.170999 0.286552 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0224(3) -0.1734(3) 0.44476(15) 0.0603(8) Uani 1 1 d . . . . .
H31 H -0.026855 -0.260660 0.446396 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8203(3) -0.0042(3) 0.03402(19) 0.0703(9) Uani 1 1 d . . . . .
H16 H 0.866349 -0.022951 0.068639 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2373(3) 0.5453(3) 0.62316(15) 0.0638(8) Uani 1 1 d . . . . .
H39 H 0.236707 0.568075 0.665623 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6007(3) 0.2303(3) 0.66251(15) 0.0683(9) Uani 1 1 d . . . . .
H44 H 0.648966 0.204280 0.693586 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4470(3) 0.1638(3) -0.16867(13) 0.0659(9) Uani 1 1 d . . . . .
H22 H 0.449136 0.125682 -0.208194 0.079 Uiso 1 1 calc R U . . .
C45 C 0.6020(3) 0.1929(3) 0.59880(16) 0.0651(8) Uani 1 1 d . . . . .
H45 H 0.651682 0.142055 0.588197 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7583(3) -0.0340(3) -0.07713(19) 0.0712(9) Uani 1 1 d . . . . .
H18 H 0.762605 -0.070830 -0.116664 0.085 Uiso 1 1 calc R U . . .
C23 C 0.3684(3) 0.2345(3) -0.16262(16) 0.0718(9) Uani 1 1 d . . . . .
H23 H 0.317448 0.245423 -0.197788 0.086 Uiso 1 1 calc R U . . .
C38 C 0.1708(4) 0.5895(3) 0.57982(16) 0.0707(9) Uani 1 1 d . . . . .
H38 H 0.124219 0.641916 0.592454 0.085 Uiso 1 1 calc R U . . .
C49 C -0.2001(3) 0.0393(4) 0.32255(17) 0.0802(10) Uani 1 1 d . . . . .
H49A H -0.223020 -0.046125 0.335042 0.120 Uiso 1 1 calc R U . . .
H49B H -0.264616 0.038440 0.288007 0.120 Uiso 1 1 calc R U . . .
H49C H -0.204538 0.095320 0.357338 0.120 Uiso 1 1 calc R U . . .
C17 C 0.8236(3) -0.0588(3) -0.0262(2) 0.0802(11) Uani 1 1 d . . . . .
H17 H 0.872030 -0.113229 -0.030872 0.096 Uiso 1 1 calc R U . . .
C10 C 1.1409(3) 0.5387(4) 0.20127(17) 0.0853(11) Uani 1 1 d . . . . .
H10A H 1.142795 0.459895 0.182150 0.128 Uiso 1 1 calc R U . . .
H10B H 1.199148 0.562964 0.240390 0.128 Uiso 1 1 calc R U . . .
H10C H 1.173749 0.605114 0.173576 0.128 Uiso 1 1 calc R U . . .
C11 C 0.9789(4) 0.6394(4) 0.24397(17) 0.0938(12) Uani 1 1 d . . . . .
H11A H 1.014949 0.709315 0.218530 0.141 Uiso 1 1 calc R U . . .
H11B H 1.029338 0.661568 0.285055 0.141 Uiso 1 1 calc R U . . .
H11C H 0.882975 0.622518 0.247650 0.141 Uiso 1 1 calc R U . . .
C50 C -0.0327(4) 0.0020(4) 0.24956(16) 0.1006(13) Uani 1 1 d . . . . .
H50A H 0.060840 0.038563 0.239302 0.151 Uiso 1 1 calc R U . . .
H50B H -0.095068 -0.004247 0.213140 0.151 Uiso 1 1 calc R U . . .
H50C H -0.050181 -0.082120 0.262884 0.151 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
I2 Cu1 2.5728(4) . ?
I2 Cu2 2.5439(4) . ?
I1 Cu1 2.5475(4) . ?
I1 Cu2 2.6060(4) . ?
Cu1 Cu2 2.5911(5) . ?
Cu1 S1 2.2205(8) . ?
Cu2 S2 2.2367(8) . ?
S2 C2 1.709(2) . ?
S1 C1 1.709(2) . ?
N2 C4 1.391(3) . ?
N2 C12 1.474(3) . ?
N2 C1 1.360(3) . ?
N3 C28 1.393(3) . ?
N3 C2 1.358(3) . ?
N3 C33 1.479(3) . ?
N1 C3 1.390(3) . ?
N1 C1 1.353(3) . ?
N1 C9 1.480(3) . ?
N4 C2 1.357(3) . ?
N4 C27 1.394(3) . ?
N4 C48 1.485(3) . ?
C4 C3 1.393(3) . ?
C4 C5 1.384(3) . ?
C35 C34 1.411(3) . ?
C35 C40 1.432(3) . ?
C35 C36 1.425(4) . ?
C3 C8 1.388(3) . ?
C34 C33 1.522(3) . ?
C34 C47 1.409(3) . ?
C13 C12 1.513(3) . ?
C13 C26 1.406(3) . ?
C13 C14 1.408(3) . ?
C28 C27 1.390(3) . ?
C28 C29 1.384(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C26 C21 1.434(3) . ?
C26 C25 1.431(4) . ?
C27 C32 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C47 C42 1.440(3) . ?
C47 C46 1.431(4) . ?
C14 C15 1.432(4) . ?
C14 C19 1.430(4) . ?
C42 C41 1.382(4) . ?
C42 C43 1.421(4) . ?
C21 C20 1.398(4) . ?
C21 C22 1.423(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.357(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C40 C41 1.383(4) . ?
C40 C39 1.434(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.353(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.363(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.348(4) . ?
C19 C20 1.377(4) . ?
C19 C18 1.441(4) . ?
C41 H41 0.9300 . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.335(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.406(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.515(4) . ?
C9 C11 1.518(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.370(4) . ?
C48 H48 0.9800 . ?
C48 C49 1.521(4) . ?
C48 C50 1.519(4) . ?
C31 H31 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.400(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.343(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.404(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.341(5) . ?
C45 H45 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.341(5) . ?
C23 H23 0.9300 . ?
C38 H38 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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 60.847(12) . . ?
Cu1 I1 Cu2 60.357(12) . . ?
I2 Cu1 Cu2 59.026(12) . . ?
I1 Cu1 I2 118.275(15) . . ?
I1 Cu1 Cu2 60.939(12) . . ?
S1 Cu1 I2 122.84(2) . . ?
S1 Cu1 I1 118.88(2) . . ?
S1 Cu1 Cu2 167.02(3) . . ?
I2 Cu2 I1 117.180(14) . . ?
I2 Cu2 Cu1 60.128(12) . . ?
Cu1 Cu2 I1 58.705(12) . . ?
S2 Cu2 I2 124.83(2) . . ?
S2 Cu2 I1 117.94(2) . . ?
S2 Cu2 Cu1 168.97(3) . . ?
C2 S2 Cu2 94.87(8) . . ?
C1 S1 Cu1 102.93(9) . . ?
C4 N2 C12 126.07(18) . . ?
C1 N2 C4 109.32(18) . . ?
C1 N2 C12 124.27(18) . . ?
C28 N3 C33 125.67(19) . . ?
C2 N3 C28 108.77(18) . . ?
C2 N3 C33 124.24(19) . . ?
C3 N1 C9 126.7(2) . . ?
C1 N1 C3 109.31(19) . . ?
C1 N1 C9 123.9(2) . . ?
C2 N4 C27 109.2(2) . . ?
C2 N4 C48 123.4(2) . . ?
C27 N4 C48 127.3(2) . . ?
N2 C4 C3 106.49(19) . . ?
C5 C4 N2 132.0(2) . . ?
C5 C4 C3 121.6(2) . . ?
C34 C35 C40 119.5(2) . . ?
C34 C35 C36 123.2(2) . . ?
C36 C35 C40 117.2(2) . . ?
N1 C3 C4 106.96(19) . . ?
C8 C3 N1 132.3(2) . . ?
C8 C3 C4 120.8(2) . . ?
C35 C34 C33 119.0(2) . . ?
C47 C34 C35 120.3(2) . . ?
C47 C34 C33 120.7(2) . . ?
C26 C13 C12 120.3(2) . . ?
C26 C13 C14 120.9(2) . . ?
C14 C13 C12 118.7(2) . . ?
C27 C28 N3 107.2(2) . . ?
C29 C28 N3 131.7(2) . . ?
C29 C28 C27 121.1(2) . . ?
N2 C12 C13 113.78(18) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C2 S2 126.49(18) . . ?
N4 C2 S2 125.33(18) . . ?
N4 C2 N3 108.1(2) . . ?
N3 C33 C34 113.82(18) . . ?
N3 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C13 C26 C21 119.0(2) . . ?
C13 C26 C25 124.3(2) . . ?
C25 C26 C21 116.6(2) . . ?
N2 C1 S1 126.59(18) . . ?
N1 C1 S1 125.49(18) . . ?
N1 C1 N2 107.91(19) . . ?
C28 C27 N4 106.5(2) . . ?
C32 C27 N4 132.2(2) . . ?
C32 C27 C28 121.3(2) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 H5 121.5 . . ?
C34 C47 C42 119.1(2) . . ?
C34 C47 C46 124.5(2) . . ?
C46 C47 C42 116.5(2) . . ?
C13 C14 C15 122.9(2) . . ?
C13 C14 C19 119.1(2) . . ?
C19 C14 C15 118.0(2) . . ?
C41 C42 C47 119.4(2) . . ?
C41 C42 C43 120.9(2) . . ?
C43 C42 C47 119.6(3) . . ?
C20 C21 C26 119.2(2) . . ?
C20 C21 C22 121.4(3) . . ?
C22 C21 C26 119.4(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C28 C29 H29 121.4 . . ?
C30 C29 C28 117.1(3) . . ?
C30 C29 H29 121.4 . . ?
C35 C40 C39 118.7(3) . . ?
C41 C40 C35 119.3(2) . . ?
C41 C40 C39 122.0(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C19 C18 118.3(3) . . ?
C20 C19 C14 119.7(2) . . ?
C20 C19 C18 121.9(3) . . ?
C42 C41 C40 122.2(2) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20 119.0 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.3 . . ?
C3 C8 H8 121.3 . . ?
C7 C8 C3 117.3(2) . . ?
C7 C8 H8 121.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(3) . . ?
C44 C43 H43 119.2 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
N1 C9 H9 107.3 . . ?
N1 C9 C10 110.3(2) . . ?
N1 C9 C11 110.4(2) . . ?
C10 C9 H9 107.3 . . ?
C10 C9 C11 114.0(3) . . ?
C11 C9 H9 107.3 . . ?
C27 C32 H32 121.3 . . ?
C31 C32 C27 117.3(3) . . ?
C31 C32 H32 121.3 . . ?
N4 C48 H48 106.9 . . ?
N4 C48 C49 111.0(2) . . ?
N4 C48 C50 110.2(3) . . ?
C49 C48 H48 106.9 . . ?
C50 C48 H48 106.9 . . ?
C50 C48 C49 114.4(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.2 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 -67.7(2) . . . . ?
Cu1 S1 C1 N1 113.5(2) . . . . ?
Cu2 S2 C2 N3 84.9(2) . . . . ?
Cu2 S2 C2 N4 -93.0(2) . . . . ?
N2 C4 C3 N1 -0.6(3) . . . . ?
N2 C4 C3 C8 -179.5(2) . . . . ?
N2 C4 C5 C6 179.3(3) . . . . ?
N3 C28 C27 N4 -0.7(3) . . . . ?
N3 C28 C27 C32 178.0(2) . . . . ?
N3 C28 C29 C30 -177.7(2) . . . . ?
N1 C3 C8 C7 -178.7(3) . . . . ?
N4 C27 C32 C31 178.1(3) . . . . ?
C4 N2 C12 C13 53.6(3) . . . . ?
C4 N2 C1 S1 179.91(18) . . . . ?
C4 N2 C1 N1 -1.2(3) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C35 C34 C33 N3 -73.6(3) . . . . ?
C35 C34 C47 C42 3.8(3) . . . . ?
C35 C34 C47 C46 -176.2(2) . . . . ?
C35 C40 C41 C42 2.1(4) . . . . ?
C35 C40 C39 C38 -1.4(4) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C3 N1 C1 S1 179.72(18) . . . . ?
C3 N1 C1 N2 0.8(3) . . . . ?
C3 N1 C9 C10 -62.0(4) . . . . ?
C3 N1 C9 C11 64.9(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C8 C7 C6 0.4(4) . . . . ?
C34 C35 C40 C41 0.9(3) . . . . ?
C34 C35 C40 C39 -179.1(2) . . . . ?
C34 C35 C36 C37 -179.9(2) . . . . ?
C34 C47 C42 C41 -0.7(4) . . . . ?
C34 C47 C42 C43 179.1(2) . . . . ?
C34 C47 C46 C45 -178.6(3) . . . . ?
C13 C26 C21 C20 0.7(3) . . . . ?
C13 C26 C21 C22 179.5(2) . . . . ?
C13 C26 C25 C24 -179.9(2) . . . . ?
C13 C14 C15 C16 178.1(2) . . . . ?
C13 C14 C19 C20 -1.2(3) . . . . ?
C13 C14 C19 C18 -178.7(2) . . . . ?
C28 N3 C2 S2 -173.89(18) . . . . ?
C28 N3 C2 N4 4.3(2) . . . . ?
C28 N3 C33 C34 -66.7(3) . . . . ?
C28 C27 C32 C31 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C12 N2 C4 C3 174.6(2) . . . . ?
C12 N2 C4 C5 -4.4(4) . . . . ?
C12 N2 C1 S1 6.2(3) . . . . ?
C12 N2 C1 N1 -174.9(2) . . . . ?
C12 C13 C26 C21 -179.36(19) . . . . ?
C12 C13 C26 C25 0.7(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C12 C13 C14 C19 179.7(2) . . . . ?
C2 N3 C28 C27 -2.2(2) . . . . ?
C2 N3 C28 C29 177.0(2) . . . . ?
C2 N3 C33 C34 127.9(2) . . . . ?
C2 N4 C27 C28 3.4(3) . . . . ?
C2 N4 C27 C32 -175.2(3) . . . . ?
C2 N4 C48 C49 -126.4(3) . . . . ?
C2 N4 C48 C50 105.8(3) . . . . ?
C33 N3 C28 C27 -169.4(2) . . . . ?
C33 N3 C28 C29 9.7(4) . . . . ?
C33 N3 C2 S2 -6.4(3) . . . . ?
C33 N3 C2 N4 171.8(2) . . . . ?
C33 C34 C47 C42 -178.5(2) . . . . ?
C33 C34 C47 C46 1.6(4) . . . . ?
C26 C13 C12 N2 -110.3(2) . . . . ?
C26 C13 C14 C15 -175.1(2) . . . . ?
C26 C13 C14 C19 3.4(3) . . . . ?
C26 C21 C20 C19 1.5(4) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C1 N2 C4 C3 1.1(3) . . . . ?
C1 N2 C4 C5 -178.0(3) . . . . ?
C1 N2 C12 C13 -133.8(2) . . . . ?
C1 N1 C3 C4 -0.1(3) . . . . ?
C1 N1 C3 C8 178.7(3) . . . . ?
C1 N1 C9 C10 120.0(3) . . . . ?
C1 N1 C9 C11 -113.2(3) . . . . ?
C27 N4 C2 S2 173.44(18) . . . . ?
C27 N4 C2 N3 -4.8(3) . . . . ?
C27 N4 C48 C49 58.2(4) . . . . ?
C27 N4 C48 C50 -69.6(4) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C27 C32 C31 C30 1.5(4) . . . . ?
C5 C4 C3 N1 178.6(2) . . . . ?
C5 C4 C3 C8 -0.4(4) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C47 C34 C33 N3 108.6(2) . . . . ?
C47 C42 C41 C40 -2.2(4) . . . . ?
C47 C42 C43 C44 -0.1(4) . . . . ?
C47 C46 C45 C44 -1.0(4) . . . . ?
C14 C13 C12 N2 73.4(3) . . . . ?
C14 C13 C26 C21 -3.1(3) . . . . ?
C14 C13 C26 C25 176.9(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C14 C19 C20 C21 -1.3(4) . . . . ?
C14 C19 C18 C17 0.5(4) . . . . ?
C42 C47 C46 C45 1.5(4) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C21 C26 C25 C24 0.2(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C25 C26 C21 C20 -179.4(2) . . . . ?
C25 C26 C21 C22 -0.5(3) . . . . ?
C25 C24 C23 C22 0.1(5) . . . . ?
C29 C28 C27 N4 180.0(2) . . . . ?
C29 C28 C27 C32 -1.3(4) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C40 C35 C34 C33 178.4(2) . . . . ?
C40 C35 C34 C47 -3.9(3) . . . . ?
C40 C35 C36 C37 -1.2(4) . . . . ?
C40 C39 C38 C37 -0.5(5) . . . . ?
C36 C35 C34 C33 -3.0(3) . . . . ?
C36 C35 C34 C47 174.8(2) . . . . ?
C36 C35 C40 C41 -177.8(2) . . . . ?
C36 C35 C40 C39 2.1(3) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C46 C47 C42 C41 179.2(2) . . . . ?
C46 C47 C42 C43 -1.0(4) . . . . ?
C15 C14 C19 C20 177.4(2) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
C19 C18 C17 C16 -0.5(5) . . . . ?
C41 C42 C43 C44 179.8(3) . . . . ?
C41 C40 C39 C38 178.6(3) . . . . ?
C20 C21 C22 C23 179.5(3) . . . . ?
C20 C19 C18 C17 -176.8(3) . . . . ?
C43 C42 C41 C40 177.9(2) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C9 N1 C3 C4 -178.4(2) . . . . ?
C9 N1 C3 C8 0.4(4) . . . . ?
C9 N1 C1 S1 -1.9(4) . . . . ?
C9 N1 C1 N2 179.1(2) . . . . ?
C48 N4 C2 S2 -2.7(4) . . . . ?
C48 N4 C2 N3 179.1(2) . . . . ?
C48 N4 C27 C28 179.3(2) . . . . ?
C48 N4 C27 C32 0.8(4) . . . . ?
C39 C40 C41 C42 -177.8(3) . . . . ?
C22 C21 C20 C19 -177.3(2) . . . . ?
C18 C19 C20 C21 176.1(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_3
_database_code_depnum_ccdc_archive 'CCDC 2308013'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Cu PF6'
_chemical_formula_moiety         
'0.995(C44.203 H52.24 Cu1.989 N12.055 Se4.009), 2(F6 P), 2(C H Cl3)'
_chemical_formula_sum            'C46 H54 Cl6 Cu2 F12 N12 P2 Se4'
_chemical_formula_weight         1720.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.441(6)
_cell_length_b                   10.490(6)
_cell_length_c                   27.824(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.830(17)
_cell_angle_gamma                90
_cell_volume                     3268(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      2.447
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CHCl3
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX CCD III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4527
_reflns_number_total             7229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.032
_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)+(0.0819P)²+3.4555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cu1(0.99)
2.a Ternary CH refined with riding coordinates:
 C9(H9), C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.59952(5) 0.74615(5) 0.44677(2) 0.0476(3) Uani 0.995(3) 1 d . . . . .
Cu1 Cu 0.50882(6) 0.54207(7) 0.45842(3) 0.0460(2) Uani 0.99 1 d . . P . .
N1 N 0.4976(4) 0.4819(5) 0.38631(17) 0.0441(11) Uani 1 1 d . . . . .
C1 C 0.3970(6) 0.4297(6) 0.3615(2) 0.0536(16) Uani 1 1 d . . . . .
H1 H 0.338152 0.408600 0.378735 0.064 Uiso 1 1 calc R U . . .
Se2 Se 0.68529(5) 0.45070(5) 0.52002(2) 0.04105(19) Uani 1 1 d . . . . .
N2 N 0.6913(4) 0.5607(5) 0.38709(19) 0.0475(12) Uani 1 1 d . . . . .
C2 C 0.3756(7) 0.4055(8) 0.3126(3) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.305145 0.366018 0.297104 0.086 Uiso 1 1 calc R U . . .
N3 N 0.8296(4) 0.6688(5) 0.4336(2) 0.0544(14) Uani 1 1 d . . . . .
C3 C 0.4593(8) 0.4401(8) 0.2867(3) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.446166 0.426492 0.252970 0.101 Uiso 1 1 calc R U . . .
N4 N 0.8592(6) 0.3341(6) 0.6258(2) 0.0714(17) Uani 1 1 d . . . . .
C4 C 0.5640(7) 0.4960(8) 0.3113(3) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.622453 0.521402 0.294448 0.086 Uiso 1 1 calc R U . . .
N5 N 0.7332(4) 0.2084(5) 0.5699(2) 0.0519(13) Uani 1 1 d . . . . .
C5 C 0.5797(6) 0.5128(6) 0.3607(2) 0.0485(15) Uani 1 1 d . . . . .
N6 N 0.6716(5) 0.1845(5) 0.4918(2) 0.0556(14) Uani 1 1 d . . . . .
C6 C 0.7116(5) 0.6541(5) 0.4210(2) 0.0439(13) Uani 1 1 d . . . . .
C7 C 0.8017(6) 0.5170(7) 0.3794(3) 0.0624(19) Uani 1 1 d . . . . .
H7 H 0.813771 0.452439 0.358049 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8842(6) 0.5833(7) 0.4077(3) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.966083 0.574525 0.410111 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8938(7) 0.7621(8) 0.4700(4) 0.084(3) Uani 1 1 d . . . . .
H9 H 0.834685 0.803774 0.485757 0.101 Uiso 1 1 calc R U . . .
C10 C 0.9804(10) 0.6881(14) 0.5097(4) 0.145(5) Uani 1 1 d . . . . .
H10A H 1.053517 0.672806 0.498792 0.217 Uiso 1 1 calc R U . . .
H10B H 0.945125 0.608211 0.515700 0.217 Uiso 1 1 calc R U . . .
H10C H 0.996898 0.737163 0.539478 0.217 Uiso 1 1 calc R U . . .
C11 C 0.9495(11) 0.8624(10) 0.4436(5) 0.136(5) Uani 1 1 d . . . . .
H11A H 0.888998 0.901848 0.419077 0.205 Uiso 1 1 calc R U . . .
H11B H 1.008382 0.823851 0.428065 0.205 Uiso 1 1 calc R U . . .
H11C H 0.986919 0.925675 0.466582 0.205 Uiso 1 1 calc R U . . .
C12 C 0.8912(9) 0.3794(10) 0.6712(4) 0.101(3) Uani 1 1 d . . . . .
H12 H 0.958323 0.431444 0.678533 0.121 Uiso 1 1 calc R U . . .
C13 C 0.8311(11) 0.3537(11) 0.7075(3) 0.109(3) Uani 1 1 d . . . . .
H13 H 0.856315 0.387502 0.738806 0.130 Uiso 1 1 calc R U . . .
C14 C 0.7341(10) 0.2782(11) 0.6969(4) 0.102(3) Uani 1 1 d . . . . .
H14 H 0.691701 0.259320 0.721214 0.123 Uiso 1 1 calc R U . . .
C15 C 0.6982(7) 0.2298(9) 0.6517(3) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.631422 0.177444 0.643750 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7658(6) 0.2617(6) 0.6171(3) 0.0579(17) Uani 1 1 d . . . . .
C17 C 0.6961(5) 0.2730(5) 0.5268(2) 0.0446(14) Uani 1 1 d . . . . .
C18 C 0.7308(7) 0.0792(7) 0.5600(3) 0.069(2) Uani 1 1 d . . . . .
H18 H 0.751582 0.013999 0.582832 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6937(7) 0.0660(7) 0.5126(4) 0.077(2) Uani 1 1 d . . . . .
H19 H 0.683996 -0.011024 0.495718 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6239(7) 0.2069(7) 0.4386(3) 0.0641(19) Uani 1 1 d . . . . .
H20 H 0.611974 0.298981 0.434189 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7139(8) 0.1679(11) 0.4088(4) 0.115(4) Uani 1 1 d . . . . .
H21A H 0.787419 0.212734 0.420433 0.173 Uiso 1 1 calc R U . . .
H21B H 0.683903 0.188233 0.374918 0.173 Uiso 1 1 calc R U . . .
H21C H 0.727857 0.077756 0.412191 0.173 Uiso 1 1 calc R U . . .
C22 C 0.5054(7) 0.1460(8) 0.4230(3) 0.090(3) Uani 1 1 d . . . . .
H22A H 0.510423 0.058059 0.432829 0.135 Uiso 1 1 calc R U . . .
H22B H 0.480649 0.151351 0.387966 0.135 Uiso 1 1 calc R U . . .
H22C H 0.448301 0.189007 0.438186 0.135 Uiso 1 1 calc R U . . .
P1 P 1.0642(2) 0.1953(2) 0.34116(9) 0.0803(6) Uani 1 1 d . . . . .
F1 F 0.9695(10) 0.2855(11) 0.3471(4) 0.243(6) Uani 1 1 d . . . . .
F2 F 0.9750(9) 0.1408(10) 0.2970(3) 0.212(4) Uani 1 1 d . . . . .
F3 F 1.0310(10) 0.1216(10) 0.3833(4) 0.233(5) Uani 1 1 d . . . . .
F4 F 1.1443(15) 0.0927(14) 0.3312(4) 0.349(10) Uani 1 1 d . . . . .
F5 F 1.1654(10) 0.2405(13) 0.3783(4) 0.277(7) Uani 1 1 d . . . . .
F6 F 1.0937(9) 0.2824(10) 0.3008(3) 0.212(4) Uani 1 1 d . . . . .
Cl1 Cl 0.6866(5) 0.3246(5) 0.2064(3) 0.235(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8994(4) 0.3594(4) 0.17478(14) 0.1849(19) Uani 1 1 d . . . . .
Cl3 Cl 0.8261(3) 0.5392(4) 0.23955(13) 0.1504(13) Uani 1 1 d . . . . .
C23 C 0.8309(11) 0.3784(12) 0.2229(5) 0.136(4) Uani 1 1 d . . . . .
H23 H 0.873450 0.329149 0.251028 0.163 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
Se1 Cu1 2.4294(14) . ?
Se1 C6 1.862(5) . ?
Cu1 Cu1 2.5231(18) 3_666 ?
Cu1 N1 2.082(5) . ?
Cu1 Se2 2.5522(14) . ?
Cu1 Se2 2.4175(15) 3_666 ?
N1 C1 1.332(8) . ?
N1 C5 1.330(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.356(9) . ?
Se2 C17 1.875(6) . ?
N2 C5 1.428(8) . ?
N2 C6 1.347(7) . ?
N2 C7 1.400(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(10) . ?
N3 C6 1.332(7) . ?
N3 C8 1.378(8) . ?
N3 C9 1.490(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(11) . ?
N4 C12 1.328(11) . ?
N4 C16 1.293(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(9) . ?
N5 C16 1.405(9) . ?
N5 C17 1.366(8) . ?
N5 C18 1.381(9) . ?
N6 C17 1.334(8) . ?
N6 C19 1.372(9) . ?
N6 C20 1.487(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.300(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.534(15) . ?
C9 C11 1.500(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.361(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.346(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.342(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.309(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.504(10) . ?
C20 C22 1.481(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
P1 F1 1.473(7) . ?
P1 F2 1.538(8) . ?
P1 F3 1.516(7) . ?
P1 F4 1.476(9) . ?
P1 F5 1.463(9) . ?
P1 F6 1.538(7) . ?
Cl1 C23 1.716(13) . ?
Cl2 C23 1.696(12) . ?
Cl3 C23 1.753(12) . ?
C23 H23 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
C6 Se1 Cu1 86.63(17) . . ?
Se1 Cu1 Cu1 123.17(5) . 3_666 ?
Se1 Cu1 Se2 96.88(4) . . ?
Cu1 Cu1 Se2 56.89(4) 3_666 . ?
N1 Cu1 Se1 94.71(13) . . ?
N1 Cu1 Cu1 141.00(14) . 3_666 ?
N1 Cu1 Se2 111.73(14) . 3_666 ?
N1 Cu1 Se2 114.68(14) . . ?
Se2 Cu1 Se1 116.40(4) 3_666 . ?
Se2 Cu1 Cu1 62.16(3) 3_666 3_666 ?
Se2 Cu1 Se2 119.05(4) 3_666 . ?
C1 N1 Cu1 120.0(4) . . ?
C5 N1 Cu1 122.1(4) . . ?
C5 N1 C1 116.9(5) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(6) . . ?
C2 C1 H1 118.1 . . ?
Cu1 Se2 Cu1 60.95(4) 3_666 . ?
C17 Se2 Cu1 117.89(19) . . ?
C17 Se2 Cu1 92.93(16) . 3_666 ?
C6 N2 C5 128.6(5) . . ?
C6 N2 C7 108.3(5) . . ?
C7 N2 C5 123.1(5) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(7) . . ?
C3 C2 H2 120.7 . . ?
C6 N3 C8 109.3(5) . . ?
C6 N3 C9 125.9(5) . . ?
C8 N3 C9 124.8(6) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(7) . . ?
C4 C3 H3 120.5 . . ?
C16 N4 C12 116.5(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C17 N5 C16 126.7(5) . . ?
C17 N5 C18 108.9(6) . . ?
C18 N5 C16 124.5(6) . . ?
N1 C5 N2 117.8(5) . . ?
N1 C5 C4 123.3(6) . . ?
C4 C5 N2 118.9(5) . . ?
C17 N6 C19 109.2(7) . . ?
C17 N6 C20 126.6(5) . . ?
C19 N6 C20 124.1(6) . . ?
N2 C6 Se1 127.8(4) . . ?
N3 C6 Se1 125.4(4) . . ?
N3 C6 N2 106.7(5) . . ?
N2 C7 H7 126.3 . . ?
C8 C7 N2 107.3(6) . . ?
C8 C7 H7 126.3 . . ?
N3 C8 H8 125.8 . . ?
C7 C8 N3 108.3(6) . . ?
C7 C8 H8 125.8 . . ?
N3 C9 H9 107.9 . . ?
N3 C9 C10 108.3(8) . . ?
N3 C9 C11 109.0(8) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C11 C9 C10 115.5(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12 118.3 . . ?
N4 C12 C13 123.5(10) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(10) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 121.6 . . ?
C14 C15 C16 116.8(9) . . ?
C16 C15 H15 121.6 . . ?
N4 C16 N5 117.4(6) . . ?
N4 C16 C15 124.4(8) . . ?
C15 C16 N5 118.1(7) . . ?
N5 C17 Se2 125.7(5) . . ?
N6 C17 Se2 128.2(5) . . ?
N6 C17 N5 106.1(5) . . ?
N5 C18 H18 126.5 . . ?
C19 C18 N5 107.0(7) . . ?
C19 C18 H18 126.5 . . ?
N6 C19 H19 125.6 . . ?
C18 C19 N6 108.9(7) . . ?
C18 C19 H19 125.6 . . ?
N6 C20 H20 107.0 . . ?
N6 C20 C21 110.6(7) . . ?
C21 C20 H20 107.0 . . ?
C22 C20 N6 110.5(6) . . ?
C22 C20 H20 107.0 . . ?
C22 C20 C21 114.3(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 P1 F2 86.9(7) . . ?
F1 P1 F3 86.2(6) . . ?
F1 P1 F4 171.3(10) . . ?
F1 P1 F6 88.7(6) . . ?
F3 P1 F2 101.4(7) . . ?
F3 P1 F6 174.1(7) . . ?
F4 P1 F2 85.1(7) . . ?
F4 P1 F3 92.1(7) . . ?
F4 P1 F6 93.4(7) . . ?
F5 P1 F1 101.9(8) . . ?
F5 P1 F2 169.7(7) . . ?
F5 P1 F3 84.7(7) . . ?
F5 P1 F4 86.4(8) . . ?
F5 P1 F6 93.6(6) . . ?
F6 P1 F2 81.1(6) . . ?
Cl1 C23 Cl3 107.9(6) . . ?
Cl1 C23 H23 109.5 . . ?
Cl2 C23 Cl1 108.9(8) . . ?
Cl2 C23 Cl3 111.5(8) . . ?
Cl2 C23 H23 109.5 . . ?
Cl3 C23 H23 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 Se1 C6 N2 47.9(5) . . . . ?
Cu1 Se1 C6 N3 -131.4(5) . . . . ?
Cu1 N1 C1 C2 169.8(6) . . . . ?
Cu1 N1 C5 N2 15.6(8) . . . . ?
Cu1 N1 C5 C4 -167.2(6) . . . . ?
Cu1 Se2 C17 N5 -141.7(4) . . . . ?
Cu1 Se2 C17 N5 -83.2(5) 3_666 . . . ?
Cu1 Se2 C17 N6 97.7(5) 3_666 . . . ?
Cu1 Se2 C17 N6 39.3(6) . . . . ?
N1 C1 C2 C3 -2.3(12) . . . . ?
C1 N1 C5 N2 -175.7(5) . . . . ?
C1 N1 C5 C4 1.4(10) . . . . ?
C1 C2 C3 C4 1.5(13) . . . . ?
N2 C7 C8 N3 0.1(9) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C4 C5 N1 -2.2(12) . . . . ?
C3 C4 C5 N2 175.0(7) . . . . ?
N4 C12 C13 C14 0.2(16) . . . . ?
N5 C18 C19 N6 -0.4(9) . . . . ?
C5 N1 C1 C2 0.9(10) . . . . ?
C5 N2 C6 Se1 3.2(9) . . . . ?
C5 N2 C6 N3 -177.3(6) . . . . ?
C5 N2 C7 C8 177.6(6) . . . . ?
C6 N2 C5 N1 -49.4(9) . . . . ?
C6 N2 C5 C4 133.2(7) . . . . ?
C6 N2 C7 C8 -0.4(8) . . . . ?
C6 N3 C8 C7 0.2(9) . . . . ?
C6 N3 C9 C10 122.9(8) . . . . ?
C6 N3 C9 C11 -110.7(8) . . . . ?
C7 N2 C5 N1 133.0(6) . . . . ?
C7 N2 C5 C4 -44.3(9) . . . . ?
C7 N2 C6 Se1 -178.9(5) . . . . ?
C7 N2 C6 N3 0.6(7) . . . . ?
C8 N3 C6 Se1 179.0(5) . . . . ?
C8 N3 C6 N2 -0.5(7) . . . . ?
C8 N3 C9 C10 -56.8(10) . . . . ?
C8 N3 C9 C11 69.6(10) . . . . ?
C9 N3 C6 Se1 -0.7(10) . . . . ?
C9 N3 C6 N2 179.8(7) . . . . ?
C9 N3 C8 C7 180.0(7) . . . . ?
C12 N4 C16 N5 -177.4(7) . . . . ?
C12 N4 C16 C15 0.3(11) . . . . ?
C12 C13 C14 C15 0.0(16) . . . . ?
C13 C14 C15 C16 0.0(14) . . . . ?
C14 C15 C16 N4 -0.2(12) . . . . ?
C14 C15 C16 N5 177.5(7) . . . . ?
C16 N4 C12 C13 -0.3(14) . . . . ?
C16 N5 C17 Se2 2.6(8) . . . . ?
C16 N5 C17 N6 -178.2(5) . . . . ?
C16 N5 C18 C19 178.5(6) . . . . ?
C17 N5 C16 N4 -64.6(8) . . . . ?
C17 N5 C16 C15 117.5(7) . . . . ?
C17 N5 C18 C19 0.2(8) . . . . ?
C17 N6 C19 C18 0.5(8) . . . . ?
C17 N6 C20 C21 114.9(8) . . . . ?
C17 N6 C20 C22 -117.6(7) . . . . ?
C18 N5 C16 N4 117.3(7) . . . . ?
C18 N5 C16 C15 -60.6(9) . . . . ?
C18 N5 C17 Se2 -179.1(5) . . . . ?
C18 N5 C17 N6 0.1(6) . . . . ?
C19 N6 C17 Se2 178.8(5) . . . . ?
C19 N6 C17 N5 -0.4(7) . . . . ?
C19 N6 C20 C21 -67.2(9) . . . . ?
C19 N6 C20 C22 60.3(9) . . . . ?
C20 N6 C17 Se2 -3.0(9) . . . . ?
C20 N6 C17 N5 177.8(5) . . . . ?
C20 N6 C19 C18 -177.7(6) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2308012'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Cu2 I2 N4 Se2'
_chemical_formula_sum            'C50 H44 Cu2 I2 N4 Se2'
_chemical_formula_weight         1239.69
_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'
Se Se -0.0929 2.2259 '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                   10.4551(17)
_cell_length_b                   11.2312(17)
_cell_length_c                   21.572(3)
_cell_angle_alpha                93.703(5)
_cell_angle_beta                 93.917(5)
_cell_angle_gamma                111.497(5)
_cell_volume                     2340.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.5042.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-IVPHOTON'
_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                9009
_reflns_number_total             10311
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0101(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+2.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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 0.57858(3) 0.88709(2) 0.69162(2) 0.06752(9) Uani 1 1 d . . . . .
I2 I 0.55298(3) 0.59830(2) 0.82484(2) 0.05917(8) Uani 1 1 d . . . . .
Cu1 Cu 0.64813(5) 0.70041(4) 0.72692(2) 0.05792(11) Uani 1 1 d . . . . .
Se1 Se 0.80066(3) 0.63961(3) 0.66967(2) 0.04754(8) Uani 1 1 d . . . . .
Se2 Se 0.24579(3) 0.76668(3) 0.80057(2) 0.05700(10) Uani 1 1 d . . . . .
Cu2 Cu 0.45144(4) 0.74968(4) 0.77454(2) 0.05613(11) Uani 1 1 d . . . . .
C1 C 0.8404(3) 0.7825(2) 0.62404(11) 0.0369(5) Uani 1 1 d . . . . .
N1 N 0.7657(2) 0.79317(18) 0.57240(9) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.9475(2) 0.8963(2) 0.63941(10) 0.0426(5) Uani 1 1 d . . . . .
N4 N 0.2663(2) 0.6576(2) 0.91669(10) 0.0380(5) Uani 1 1 d . . . . .
N3 N 0.0923(2) 0.5321(2) 0.85111(11) 0.0438(5) Uani 1 1 d . . . . .
C50 C 0.8213(3) 0.9192(2) 0.55631(11) 0.0350(5) Uani 1 1 d . . . . .
C25 C 0.7799(3) 0.9805(3) 0.50961(13) 0.0443(6) Uani 1 1 d . . . . .
H25 H 0.704110 0.936916 0.480713 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8571(3) 1.1097(3) 0.50829(15) 0.0523(7) Uani 1 1 d . . . . .
H3 H 0.832332 1.154160 0.477706 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9706(3) 1.1754(3) 0.55123(17) 0.0566(8) Uani 1 1 d . . . . .
H4 H 1.019204 1.262583 0.548870 0.068 Uiso 1 1 calc R U . . .
C5 C 1.0129(3) 1.1147(3) 0.59709(16) 0.0531(7) Uani 1 1 d . . . . .
H5 H 1.089497 1.158634 0.625485 0.064 Uiso 1 1 calc R U . . .
C6 C 0.9359(3) 0.9845(2) 0.59922(12) 0.0406(6) Uani 1 1 d . . . . .
C7 C 1.0519(3) 0.9225(3) 0.69397(14) 0.0569(8) Uani 1 1 d . . . . .
H7 H 1.036274 0.840003 0.710939 0.068 Uiso 1 1 calc R U . . .
C8 C 1.0290(5) 1.0096(5) 0.74504(19) 0.0962(15) Uani 1 1 d . . . . .
H8A H 1.047297 1.093163 0.730988 0.144 Uiso 1 1 calc R U . . .
H8B H 1.090125 1.017082 0.781616 0.144 Uiso 1 1 calc R U . . .
H8C H 0.935020 0.973842 0.754851 0.144 Uiso 1 1 calc R U . . .
C9 C 1.1969(4) 0.9694(4) 0.67442(19) 0.0764(11) Uani 1 1 d . . . . .
H9A H 1.203690 0.909265 0.642355 0.115 Uiso 1 1 calc R U . . .
H9B H 1.261318 0.976996 0.709762 0.115 Uiso 1 1 calc R U . . .
H9C H 1.217806 1.051852 0.658720 0.115 Uiso 1 1 calc R U . . .
C10 C 0.6308(3) 0.6950(2) 0.54544(11) 0.0369(5) Uani 1 1 d . . . . .
H10A H 0.559022 0.728888 0.551559 0.044 Uiso 1 1 calc R U . . .
H10B H 0.610952 0.619487 0.568134 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6247(2) 0.6547(2) 0.47636(11) 0.0357(5) Uani 1 1 d . . . . .
C12 C 0.6951(2) 0.5741(2) 0.45789(12) 0.0371(5) Uani 1 1 d . . . . .
C13 C 0.7637(3) 0.5215(3) 0.50114(14) 0.0463(6) Uani 1 1 d . . . . .
H13 H 0.763724 0.540881 0.543720 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8294(4) 0.4435(3) 0.48138(18) 0.0605(8) Uani 1 1 d . . . . .
H14 H 0.872657 0.409671 0.510623 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8325(4) 0.4134(3) 0.4175(2) 0.0704(10) Uani 1 1 d . . . . .
H15 H 0.879682 0.361531 0.404886 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7682(4) 0.4587(3) 0.37464(17) 0.0631(9) Uani 1 1 d . . . . .
H16 H 0.770667 0.437362 0.332483 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6957(3) 0.5395(3) 0.39272(13) 0.0459(6) Uani 1 1 d . . . . .
C18 C 0.6248(3) 0.5837(3) 0.34894(13) 0.0509(7) Uani 1 1 d . . . . .
H18 H 0.628076 0.563527 0.306731 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5491(3) 0.6571(3) 0.36622(13) 0.0442(6) Uani 1 1 d . . . . .
C20 C 0.4725(3) 0.6962(3) 0.31990(14) 0.0574(8) Uani 1 1 d . . . . .
H20 H 0.473786 0.672288 0.277926 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3990(4) 0.7665(3) 0.33597(17) 0.0639(9) Uani 1 1 d . . . . .
H21 H 0.350480 0.792059 0.305218 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3946(3) 0.8022(3) 0.39950(17) 0.0617(8) Uani 1 1 d . . . . .
H22 H 0.342839 0.851096 0.410107 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4646(3) 0.7665(3) 0.44546(15) 0.0502(7) Uani 1 1 d . . . . .
H23 H 0.458563 0.790202 0.486942 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5473(3) 0.6933(2) 0.43131(12) 0.0389(5) Uani 1 1 d . . . . .
C2 C 0.1998(3) 0.6459(3) 0.85925(12) 0.0407(6) Uani 1 1 d . . . . .
C26 C 0.3973(3) 0.7641(3) 0.94125(12) 0.0420(6) Uani 1 1 d . . . . .
H26A H 0.415561 0.832127 0.913692 0.050 Uiso 1 1 calc R U . . .
H26B H 0.472222 0.732746 0.940466 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3971(2) 0.8197(2) 1.00655(13) 0.0391(6) Uani 1 1 d . . . . .
C28 C 0.4770(3) 0.7983(2) 1.05678(12) 0.0394(6) Uani 1 1 d . . . . .
C29 C 0.4752(3) 0.8528(3) 1.11850(14) 0.0494(7) Uani 1 1 d . . . . .
C30 C 0.3935(4) 0.9259(3) 1.12719(17) 0.0627(9) Uani 1 1 d . . . . .
H30 H 0.389541 0.958618 1.167417 0.075 Uiso 1 1 calc R U . . .
C31 C 0.3188(3) 0.9509(3) 1.07827(18) 0.0562(8) Uani 1 1 d . . . . .
C32 C 0.3210(3) 0.8990(2) 1.01624(15) 0.0457(6) Uani 1 1 d . . . . .
C33 C 0.2480(3) 0.9329(3) 0.96632(19) 0.0604(9) Uani 1 1 d . . . . .
H33 H 0.247347 0.899674 0.925639 0.072 Uiso 1 1 calc R U . . .
C34 C 0.1799(4) 1.0125(3) 0.9772(3) 0.0810(13) Uani 1 1 d . . . . .
H34 H 0.134527 1.034421 0.943878 0.097 Uiso 1 1 calc R U . . .
C35 C 0.1766(4) 1.0622(4) 1.0378(3) 0.0933(17) Uani 1 1 d . . . . .
H35 H 0.128222 1.116073 1.044365 0.112 Uiso 1 1 calc R U . . .
C36 C 0.2421(4) 1.0335(3) 1.0866(3) 0.0808(13) Uani 1 1 d . . . . .
H36 H 0.238130 1.067306 1.126644 0.097 Uiso 1 1 calc R U . . .
C37 C 0.5569(4) 0.8330(3) 1.16932(16) 0.0668(10) Uani 1 1 d . . . . .
H37 H 0.556123 0.869357 1.209201 0.080 Uiso 1 1 calc R U . . .
C38 C 0.6345(4) 0.7630(4) 1.16073(18) 0.0723(11) Uani 1 1 d . . . . .
H38 H 0.686467 0.750304 1.194591 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6382(3) 0.7083(3) 1.10045(17) 0.0605(8) Uani 1 1 d . . . . .
H39 H 0.692807 0.659917 1.094954 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5630(3) 0.7254(3) 1.05035(15) 0.0489(7) Uani 1 1 d . . . . .
H40 H 0.567574 0.688798 1.011039 0.059 Uiso 1 1 calc R U . . .
C41 C 0.2020(3) 0.5464(2) 0.94567(12) 0.0367(5) Uani 1 1 d . . . . .
C42 C 0.2327(3) 0.5090(3) 1.00320(13) 0.0452(6) Uani 1 1 d . . . . .
H42 H 0.307373 0.561447 1.030768 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1459(3) 0.3895(3) 1.01717(15) 0.0547(7) Uani 1 1 d . . . . .
H43 H 0.162293 0.360977 1.055345 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0349(3) 0.3108(3) 0.97565(17) 0.0588(8) Uani 1 1 d . . . . .
H44 H -0.020910 0.231008 0.986820 0.071 Uiso 1 1 calc R U . . .
C45 C 0.0053(3) 0.3475(3) 0.91868(17) 0.0557(8) Uani 1 1 d . . . . .
H45 H -0.068939 0.294260 0.891105 0.067 Uiso 1 1 calc R U . . .
C46 C 0.0911(3) 0.4677(2) 0.90390(13) 0.0410(6) Uani 1 1 d . . . . .
C47 C -0.0035(3) 0.4827(3) 0.79291(15) 0.0573(8) Uani 1 1 d . . . . .
H47 H 0.022635 0.550432 0.764481 0.069 Uiso 1 1 calc R U . . .
C48 C -0.1506(4) 0.4591(5) 0.8063(2) 0.0824(12) Uani 1 1 d . . . . .
H48A H -0.181318 0.390154 0.832499 0.124 Uiso 1 1 calc R U . . .
H48B H -0.209348 0.436343 0.767708 0.124 Uiso 1 1 calc R U . . .
H48C H -0.154557 0.535675 0.827034 0.124 Uiso 1 1 calc R U . . .
C49 C 0.0151(5) 0.3665(5) 0.7610(2) 0.0946(14) Uani 1 1 d . . . . .
H49A H -0.018570 0.295205 0.785671 0.142 Uiso 1 1 calc R U . . .
H49B H 0.111392 0.386225 0.756841 0.142 Uiso 1 1 calc R U . . .
H49C H -0.035600 0.344618 0.720460 0.142 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 2.5986(6) . ?
I1 Cu2 2.5545(5) . ?
I2 Cu1 2.5554(5) . ?
I2 Cu2 2.5689(5) . ?
Cu1 Se1 2.3437(6) . ?
Cu1 Cu2 2.5767(7) . ?
Se1 C1 1.868(3) . ?
Se2 Cu2 2.3296(6) . ?
Se2 C2 1.871(3) . ?
C1 N1 1.353(3) . ?
C1 N2 1.358(3) . ?
N1 C50 1.396(3) . ?
N1 C10 1.486(3) . ?
N2 C6 1.389(3) . ?
N2 C7 1.486(4) . ?
N4 C2 1.353(3) . ?
N4 C26 1.485(3) . ?
N4 C41 1.395(3) . ?
N3 C2 1.349(3) . ?
N3 C46 1.386(3) . ?
N3 C47 1.489(4) . ?
C50 C25 1.387(4) . ?
C50 C6 1.396(4) . ?
C25 H25 0.9300 . ?
C25 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.516(5) . ?
C7 C9 1.511(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(3) . ?
C11 C12 1.414(4) . ?
C11 C24 1.412(4) . ?
C12 C13 1.422(4) . ?
C12 C17 1.435(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.402(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.340(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.431(4) . ?
C17 C18 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C19 C20 1.428(4) . ?
C19 C24 1.440(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.334(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.429(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.504(4) . ?
C27 C28 1.410(4) . ?
C27 C32 1.409(4) . ?
C28 C29 1.434(4) . ?
C28 C40 1.428(4) . ?
C29 C30 1.397(5) . ?
C29 C37 1.423(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(5) . ?
C31 C32 1.430(5) . ?
C31 C36 1.441(5) . ?
C32 C33 1.429(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.349(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.338(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.334(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.411(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.358(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(4) . ?
C41 C46 1.393(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(4) . ?
C47 H47 0.9800 . ?
C47 C48 1.514(5) . ?
C47 C49 1.517(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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 59.995(16) . . ?
Cu1 I2 Cu2 60.374(15) . . ?
I2 Cu1 I1 118.026(18) . . ?
I2 Cu1 Cu2 60.072(14) . . ?
Se1 Cu1 I1 118.464(18) . . ?
Se1 Cu1 I2 123.47(2) . . ?
Se1 Cu1 Cu2 170.71(2) . . ?
Cu2 Cu1 I1 59.154(15) . . ?
C1 Se1 Cu1 92.29(8) . . ?
C2 Se2 Cu2 99.10(8) . . ?
I1 Cu2 I2 119.177(19) . . ?
I1 Cu2 Cu1 60.851(15) . . ?
I2 Cu2 Cu1 59.554(15) . . ?
Se2 Cu2 I1 117.99(2) . . ?
Se2 Cu2 I2 122.834(18) . . ?
Se2 Cu2 Cu1 168.45(2) . . ?
N1 C1 Se1 126.62(18) . . ?
N1 C1 N2 108.4(2) . . ?
N2 C1 Se1 124.87(19) . . ?
C1 N1 C50 108.9(2) . . ?
C1 N1 C10 124.9(2) . . ?
C50 N1 C10 125.1(2) . . ?
C1 N2 C6 108.9(2) . . ?
C1 N2 C7 124.3(2) . . ?
C6 N2 C7 126.5(2) . . ?
C2 N4 C26 125.0(2) . . ?
C2 N4 C41 109.0(2) . . ?
C41 N4 C26 125.5(2) . . ?
C2 N3 C46 109.0(2) . . ?
C2 N3 C47 124.5(2) . . ?
C46 N3 C47 126.4(2) . . ?
C25 C50 N1 131.7(2) . . ?
C25 C50 C6 121.7(2) . . ?
C6 C50 N1 106.7(2) . . ?
C50 C25 H25 121.7 . . ?
C3 C25 C50 116.5(3) . . ?
C3 C25 H25 121.7 . . ?
C25 C3 H3 119.0 . . ?
C25 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.1(3) . . ?
C6 C5 H5 121.4 . . ?
N2 C6 C50 106.9(2) . . ?
N2 C6 C5 132.0(3) . . ?
C5 C6 C50 121.0(3) . . ?
N2 C7 H7 106.7 . . ?
N2 C7 C8 110.8(3) . . ?
N2 C7 C9 111.3(3) . . ?
C8 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C9 C7 C8 114.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
N1 C10 C11 114.20(19) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C12 C11 C10 118.7(2) . . ?
C24 C11 C10 121.0(2) . . ?
C24 C11 C12 120.2(2) . . ?
C11 C12 C13 123.1(2) . . ?
C11 C12 C17 119.6(2) . . ?
C13 C12 C17 117.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 119.0(3) . . ?
C18 C17 C12 119.3(3) . . ?
C18 C17 C16 121.7(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 C24 119.7(3) . . ?
C20 C19 C24 119.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C11 C24 C19 119.0(2) . . ?
C11 C24 C23 124.6(2) . . ?
C23 C24 C19 116.4(3) . . ?
N4 C2 Se2 126.45(19) . . ?
N3 C2 Se2 125.0(2) . . ?
N3 C2 N4 108.5(2) . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
N4 C26 C27 114.2(2) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C28 C27 C26 120.6(2) . . ?
C32 C27 C26 118.8(3) . . ?
C32 C27 C28 120.5(3) . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 C40 124.0(3) . . ?
C40 C28 C29 116.6(3) . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 C37 121.4(3) . . ?
C37 C29 C28 119.8(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 C36 122.2(4) . . ?
C32 C31 C36 118.0(4) . . ?
C27 C32 C31 119.2(3) . . ?
C27 C32 C33 122.8(3) . . ?
C33 C32 C31 118.0(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C29 C37 H37 119.4 . . ?
C38 C37 C29 121.1(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C28 C40 H40 119.3 . . ?
C39 C40 C28 121.3(3) . . ?
C39 C40 H40 119.3 . . ?
C42 C41 N4 131.6(2) . . ?
C42 C41 C46 122.1(2) . . ?
C46 C41 N4 106.2(2) . . ?
C41 C42 H42 121.9 . . ?
C43 C42 C41 116.3(3) . . ?
C43 C42 H42 121.9 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 121.4 . . ?
C44 C45 C46 117.2(3) . . ?
C46 C45 H45 121.4 . . ?
N3 C46 C41 107.2(2) . . ?
N3 C46 C45 132.0(3) . . ?
C45 C46 C41 120.7(3) . . ?
N3 C47 H47 107.2 . . ?
N3 C47 C48 110.6(3) . . ?
N3 C47 C49 110.5(3) . . ?
C48 C47 H47 107.2 . . ?
C48 C47 C49 113.9(3) . . ?
C49 C47 H47 107.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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 Se1 C1 N1 -83.8(2) . . . . ?
Cu1 Se1 C1 N2 93.1(2) . . . . ?
Se1 C1 N1 C50 173.68(18) . . . . ?
Se1 C1 N1 C10 5.2(4) . . . . ?
Se1 C1 N2 C6 -173.31(19) . . . . ?
Se1 C1 N2 C7 2.1(4) . . . . ?
Cu2 Se2 C2 N4 69.4(2) . . . . ?
Cu2 Se2 C2 N3 -111.4(2) . . . . ?
C1 N1 C50 C25 -176.7(3) . . . . ?
C1 N1 C50 C6 1.8(3) . . . . ?
C1 N1 C10 C11 -127.7(3) . . . . ?
C1 N2 C6 C50 -2.9(3) . . . . ?
C1 N2 C6 C5 175.7(3) . . . . ?
C1 N2 C7 C8 -106.7(4) . . . . ?
C1 N2 C7 C9 125.0(3) . . . . ?
N1 C1 N2 C6 4.0(3) . . . . ?
N1 C1 N2 C7 179.4(2) . . . . ?
N1 C50 C25 C3 177.6(3) . . . . ?
N1 C50 C6 N2 0.7(3) . . . . ?
N1 C50 C6 C5 -178.1(2) . . . . ?
N1 C10 C11 C12 74.0(3) . . . . ?
N1 C10 C11 C24 -107.9(3) . . . . ?
N2 C1 N1 C50 -3.6(3) . . . . ?
N2 C1 N1 C10 -172.1(2) . . . . ?
N4 C26 C27 C28 109.2(3) . . . . ?
N4 C26 C27 C32 -74.0(3) . . . . ?
N4 C41 C42 C43 -179.5(3) . . . . ?
N4 C41 C46 N3 0.7(3) . . . . ?
N4 C41 C46 C45 179.5(3) . . . . ?
C50 N1 C10 C11 65.6(3) . . . . ?
C50 C25 C3 C4 0.2(4) . . . . ?
C25 C50 C6 N2 179.4(2) . . . . ?
C25 C50 C6 C5 0.6(4) . . . . ?
C25 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 N2 -178.3(3) . . . . ?
C4 C5 C6 C50 0.2(4) . . . . ?
C6 N2 C7 C8 67.9(4) . . . . ?
C6 N2 C7 C9 -60.4(4) . . . . ?
C6 C50 C25 C3 -0.7(4) . . . . ?
C7 N2 C6 C50 -178.1(3) . . . . ?
C7 N2 C6 C5 0.5(5) . . . . ?
C10 N1 C50 C25 -8.3(4) . . . . ?
C10 N1 C50 C6 170.2(2) . . . . ?
C10 C11 C12 C13 4.4(4) . . . . ?
C10 C11 C12 C17 -177.3(2) . . . . ?
C10 C11 C24 C19 177.5(2) . . . . ?
C10 C11 C24 C23 -2.9(4) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C11 C12 C17 C16 179.5(3) . . . . ?
C11 C12 C17 C18 -1.3(4) . . . . ?
C12 C11 C24 C19 -4.4(4) . . . . ?
C12 C11 C24 C23 175.2(2) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C12 C17 C18 C19 -2.2(4) . . . . ?
C13 C12 C17 C16 -2.1(4) . . . . ?
C13 C12 C17 C18 177.1(3) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C12 1.3(5) . . . . ?
C15 C16 C17 C18 -177.8(3) . . . . ?
C16 C17 C18 C19 177.0(3) . . . . ?
C17 C12 C13 C14 1.1(4) . . . . ?
C17 C18 C19 C20 -177.2(3) . . . . ?
C17 C18 C19 C24 2.4(4) . . . . ?
C18 C19 C20 C21 179.8(3) . . . . ?
C18 C19 C24 C11 1.0(4) . . . . ?
C18 C19 C24 C23 -178.7(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C19 C24 C11 -179.4(2) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C11 178.8(3) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C24 C11 C12 C13 -173.7(2) . . . . ?
C24 C11 C12 C17 4.6(4) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C2 N4 C26 C27 134.1(3) . . . . ?
C2 N4 C41 C42 177.6(3) . . . . ?
C2 N4 C41 C46 -1.4(3) . . . . ?
C2 N3 C46 C41 0.3(3) . . . . ?
C2 N3 C46 C45 -178.3(3) . . . . ?
C2 N3 C47 C48 -120.7(3) . . . . ?
C2 N3 C47 C49 112.2(4) . . . . ?
C26 N4 C2 Se2 -6.3(4) . . . . ?
C26 N4 C2 N3 174.4(2) . . . . ?
C26 N4 C41 C42 4.9(4) . . . . ?
C26 N4 C41 C46 -174.1(2) . . . . ?
C26 C27 C28 C29 179.8(2) . . . . ?
C26 C27 C28 C40 0.4(4) . . . . ?
C26 C27 C32 C31 179.2(2) . . . . ?
C26 C27 C32 C33 -2.4(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C28 C29 C37 -179.3(3) . . . . ?
C27 C28 C40 C39 179.8(3) . . . . ?
C27 C32 C33 C34 -177.9(3) . . . . ?
C28 C27 C32 C31 -4.0(4) . . . . ?
C28 C27 C32 C33 174.4(2) . . . . ?
C28 C29 C30 C31 -2.4(4) . . . . ?
C28 C29 C37 C38 -0.7(5) . . . . ?
C29 C28 C40 C39 0.4(4) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C29 C30 C31 C36 -175.6(3) . . . . ?
C29 C37 C38 C39 0.7(5) . . . . ?
C30 C29 C37 C38 179.9(3) . . . . ?
C30 C31 C32 C27 1.8(4) . . . . ?
C30 C31 C32 C33 -176.7(3) . . . . ?
C30 C31 C36 C35 176.2(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C27 C28 C29 3.0(4) . . . . ?
C32 C27 C28 C40 -176.3(2) . . . . ?
C32 C31 C36 C35 -0.9(5) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 0.4(6) . . . . ?
C36 C31 C32 C27 179.0(3) . . . . ?
C36 C31 C32 C33 0.5(4) . . . . ?
C37 C29 C30 C31 177.0(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C39 C40 C28 -0.4(5) . . . . ?
C40 C28 C29 C30 179.5(3) . . . . ?
C40 C28 C29 C37 0.1(4) . . . . ?
C41 N4 C2 Se2 -179.0(2) . . . . ?
C41 N4 C2 N3 1.6(3) . . . . ?
C41 N4 C26 C27 -54.3(3) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C42 C41 C46 N3 -178.4(3) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 N3 178.5(3) . . . . ?
C44 C45 C46 C41 0.1(5) . . . . ?
C46 N3 C2 Se2 179.4(2) . . . . ?
C46 N3 C2 N4 -1.2(3) . . . . ?
C46 N3 C47 C48 62.8(4) . . . . ?
C46 N3 C47 C49 -64.3(4) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
C47 N3 C2 Se2 2.5(4) . . . . ?
C47 N3 C2 N4 -178.1(3) . . . . ?
C47 N3 C46 C41 177.2(3) . . . . ?
C47 N3 C46 C45 -1.4(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_original_sample_id 2
_olex2_submission_special_instructions 'No special instructions were received'
