#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:47:16 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063237
loop_
_publ_author_name
'Mandal, Suman'
'Harijan, Dinesh'
'Kumari, Kusum'
'Singh, Saurabh Kumar'
'Rengan, Aravind Kumar'
'Prabusankar, Ganesan'
_publ_section_title
;
 Discrete copper(i) chalcogenones with metal--metal interaction
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12501
_journal_page_last               12509
_journal_paper_doi               10.1039/D4NJ01758G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C50 H44 Cu2 I2 N4 S2'
_chemical_formula_sum            'C50 H44 Cu2 I2 N4 S2'
_chemical_formula_weight         1145.89
_chemical_name_systematic        1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                93.5040(10)
_cell_angle_beta                 94.2160(10)
_cell_angle_gamma                111.4220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4449(3)
_cell_length_b                   11.2293(3)
_cell_length_c                   21.4005(6)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.065
_cell_measurement_theta_min      2.222
_cell_volume                     2319.83(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_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)'
_diffrn_ambient_temperature      298.0
_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_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
_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_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_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
_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_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0291
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7915
_reflns_number_total             10254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01758g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063237--7063239.cif.'
_cod_database_code               7063237
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.648
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
