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#$Date: 2024-08-05 22:47:16 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063239.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_7063239
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 Se2'
_chemical_formula_sum            'C50 H44 Cu2 I2 N4 Se2'
_chemical_formula_weight         1239.69
_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                93.703(5)
_cell_angle_beta                 93.917(5)
_cell_angle_gamma                111.497(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4551(17)
_cell_length_b                   11.2312(17)
_cell_length_c                   21.572(3)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      2.221
_cell_volume                     2340.4(6)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.0
_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_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
_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_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_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
_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_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0298
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9009
_reflns_number_total             10311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01758g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063237--7063239.cif.'
_cod_original_cell_volume        2340.3(6)
_cod_database_code               7063239
_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   0.425
_shelx_estimated_absorpt_t_min   0.348
_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)
;
_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_original_sample_id 2
_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
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 . . .
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'
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_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_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) . . . . ?
