#------------------------------------------------------------------------------
#$Date: 2022-08-03 01:55:31 +0300 (Wed, 03 Aug 2022) $
#$Revision: 277048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710882.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_7710882
loop_
_publ_author_name
'Karmakar, Gourab'
'Tyagi, Adish'
'Shah, Alpa Y.'
'Nigam, Sandeep'
'Wadawale, Amey'
'Gotluru, Kedarnath'
'Vats, Bal Govind'
'Kumar, N. Naveen'
'Singh, Vishal'
_publ_section_title
;
 Facile One Pot Synthesis of Highly Photoresponsive Coinage Metal
 Selenides (Cu1.8Se and Ag2Se) Achieved Through Novel Cu and Ag
 Pyridylselenolates as Molecular Precursors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01897G
_journal_year                    2022
_chemical_formula_sum            'C28 H32 Cu4 N4 Se4'
_chemical_formula_weight         994.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.261(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7261(3)
_cell_length_b                   15.9910(3)
_cell_length_c                   16.3017(3)
_cell_measurement_reflns_used    13482
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6550
_cell_measurement_theta_min      2.5650
_cell_volume                     3264.39(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SuperFlip
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24753
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.538
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0515
_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)+(0.0830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5791
_reflns_number_total             7745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01897g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710882
_shelx_shelxl_version_number     2017/1
_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_min   0.226
_shelx_estimated_absorpt_t_max   0.333
_oxdiff_exptl_absorpt_empirical_full_min 0.548
_oxdiff_exptl_absorpt_empirical_full_max 1.856
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8290(4) 0.9969(3) 0.0489(3) 0.0394(10) Uani 1 1 d . . . . .
C2 C 0.8510(4) 0.9554(3) -0.0209(3) 0.0447(11) Uani 1 1 d . . . . .
H2 H 0.845469 0.897452 -0.024047 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8809(4) 0.9994(3) -0.0855(3) 0.0490(12) Uani 1 1 d . . . . .
C4 C 0.8910(4) 1.0844(4) -0.0759(3) 0.0509(13) Uani 1 1 d . . . . .
H4 H 0.912184 1.115899 -0.118017 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8707(4) 1.1243(3) -0.0055(3) 0.0450(11) Uani 1 1 d . . . . .
C6 C 0.8993(5) 0.9559(4) -0.1636(3) 0.0706(18) Uani 1 1 d . . . . .
H6A H 0.841886 0.968761 -0.208479 0.106 Uiso 1 1 calc R U . . .
H6B H 0.902321 0.896571 -0.154489 0.106 Uiso 1 1 calc R U . . .
H6C H 0.965577 0.974655 -0.177628 0.106 Uiso 1 1 calc R U . . .
C7 C 0.8823(5) 1.2166(3) 0.0074(3) 0.0627(16) Uani 1 1 d . . . . .
H7A H 0.812914 1.241636 0.002250 0.094 Uiso 1 1 calc R U . . .
H7B H 0.919219 1.239863 -0.033726 0.094 Uiso 1 1 calc R U . . .
H7C H 0.922340 1.227512 0.062078 0.094 Uiso 1 1 calc R U . . .
C8 C 0.5068(4) 1.1861(3) 0.1697(3) 0.0433(11) Uani 1 1 d . . . . .
C9 C 0.4028(4) 1.2125(3) 0.1426(3) 0.0532(13) Uani 1 1 d . . . . .
H9 H 0.371964 1.206765 0.086751 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3443(5) 1.2471(3) 0.1976(4) 0.0548(13) Uani 1 1 d . . . . .
C11 C 0.3940(5) 1.2523(3) 0.2799(3) 0.0594(14) Uani 1 1 d . . . . .
H11 H 0.357225 1.274695 0.319255 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4962(5) 1.2249(3) 0.3044(3) 0.0551(14) Uani 1 1 d . . . . .
C13 C 0.5504(6) 1.2254(5) 0.3937(3) 0.088(2) Uani 1 1 d . . . . .
H13A H 0.553568 1.169445 0.415286 0.132 Uiso 1 1 calc R U . . .
H13B H 0.510990 1.260160 0.425482 0.132 Uiso 1 1 calc R U . . .
H13C H 0.621574 1.246990 0.397674 0.132 Uiso 1 1 calc R U . . .
C14 C 0.2285(5) 1.2746(4) 0.1701(5) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.223633 1.334177 0.175950 0.121 Uiso 1 1 calc R U . . .
H14B H 0.184471 1.247656 0.204263 0.121 Uiso 1 1 calc R U . . .
H14C H 0.204700 1.259382 0.112874 0.121 Uiso 1 1 calc R U . . .
C15 C 0.5674(4) 0.9737(3) 0.3218(3) 0.0391(10) Uani 1 1 d . . . . .
C16 C 0.5008(4) 0.9451(3) 0.3735(3) 0.0467(12) Uani 1 1 d . . . . .
H16 H 0.523031 0.948048 0.430923 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4017(4) 0.9122(3) 0.3420(3) 0.0519(13) Uani 1 1 d . . . . .
C18 C 0.3708(4) 0.9133(3) 0.2557(3) 0.0516(12) Uani 1 1 d . . . . .
H18 H 0.303771 0.893420 0.231340 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4393(4) 0.9437(3) 0.2065(3) 0.0476(12) Uani 1 1 d . . . . .
C20 C 0.3312(5) 0.8761(4) 0.3977(4) 0.0647(16) Uani 1 1 d . . . . .
H20A H 0.351881 0.819274 0.411177 0.097 Uiso 1 1 calc R U . . .
H20B H 0.258214 0.877442 0.369603 0.097 Uiso 1 1 calc R U . . .
H20C H 0.338438 0.908377 0.448060 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4069(5) 0.9478(4) 0.1128(3) 0.0684(17) Uani 1 1 d . . . . .
H21A H 0.400644 1.005258 0.095441 0.103 Uiso 1 1 calc R U . . .
H21B H 0.339424 0.920270 0.096207 0.103 Uiso 1 1 calc R U . . .
H21C H 0.460018 0.920612 0.087169 0.103 Uiso 1 1 calc R U . . .
C22 C 0.9730(4) 1.1455(3) 0.3199(3) 0.0404(10) Uani 1 1 d . . . . .
C23 C 1.0670(4) 1.1825(3) 0.3580(3) 0.0450(11) Uani 1 1 d . . . . .
H23 H 1.076641 1.239749 0.352741 0.054 Uiso 1 1 calc R U . . .
C24 C 1.1468(4) 1.1348(4) 0.4041(3) 0.0527(13) Uani 1 1 d . . . . .
C25 C 1.1271(4) 1.0502(3) 0.4109(3) 0.0532(13) Uani 1 1 d . . . . .
H25 H 1.178100 1.016560 0.443153 0.064 Uiso 1 1 calc R U . . .
C26 C 1.0340(4) 1.0154(3) 0.3709(3) 0.0493(12) Uani 1 1 d . . . . .
C27 C 1.2532(5) 1.1722(5) 0.4446(4) 0.082(2) Uani 1 1 d . . . . .
H27A H 1.275640 1.147562 0.498577 0.123 Uiso 1 1 calc R U . . .
H27B H 1.245443 1.231531 0.450499 0.123 Uiso 1 1 calc R U . . .
H27C H 1.305683 1.161245 0.410369 0.123 Uiso 1 1 calc R U . . .
C28 C 1.0108(5) 0.9236(3) 0.3765(4) 0.0694(17) Uani 1 1 d . . . . .
H28A H 0.951273 0.915971 0.404526 0.104 Uiso 1 1 calc R U . . .
H28B H 1.072355 0.895782 0.407064 0.104 Uiso 1 1 calc R U . . .
H28C H 0.993944 0.900492 0.321337 0.104 Uiso 1 1 calc R U . . .
Cu1 Cu 0.81951(5) 1.01346(3) 0.26293(3) 0.04051(16) Uani 1 1 d . . . . .
Cu2 Cu 0.63685(5) 1.01268(4) 0.16524(3) 0.04006(15) Uani 1 1 d . . . . .
Cu3 Cu 0.69994(5) 1.14411(4) 0.28439(3) 0.04336(16) Uani 1 1 d . . . . .
Cu4 Cu 0.77280(5) 1.13537(4) 0.14675(3) 0.04126(16) Uani 1 1 d . . . . .
N1 N 0.8371(3) 1.0802(2) 0.0561(2) 0.0379(8) Uani 1 1 d . . . . .
N2 N 0.5534(3) 1.1922(2) 0.2496(2) 0.0448(10) Uani 1 1 d . . . . .
N3 N 0.5363(3) 0.9731(2) 0.2379(2) 0.0374(9) Uani 1 1 d . . . . .
N4 N 0.9562(3) 1.0625(2) 0.3244(2) 0.0390(9) Uani 1 1 d . . . . .
Se1 Se 0.78360(4) 0.93343(3) 0.13688(3) 0.04118(14) Uani 1 1 d . . . . .
Se2 Se 0.58505(4) 1.13915(3) 0.09075(3) 0.04459(15) Uani 1 1 d . . . . .
Se3 Se 0.70570(4) 1.01835(3) 0.36657(3) 0.04340(14) Uani 1 1 d . . . . .
Se4 Se 0.85830(4) 1.21383(3) 0.26331(3) 0.04400(14) Uani 1 1 d . . . . .
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'
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
N1 C1 C2 121.6(4) . . ?
N1 C1 Se1 119.1(3) . . ?
C2 C1 Se1 119.3(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C6 121.9(5) . . ?
C2 C3 C6 121.2(5) . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 120.4(5) . . ?
N1 C5 C7 116.5(4) . . ?
C4 C5 C7 123.1(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 121.4(4) . . ?
N2 C8 Se2 119.4(4) . . ?
C9 C8 Se2 119.2(4) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 116.7(5) . . ?
C9 C10 C14 122.0(5) . . ?
C11 C10 C14 121.3(5) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C11 121.9(5) . . ?
N2 C12 C13 115.8(5) . . ?
C11 C12 C13 122.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 121.0(5) . . ?
N3 C15 Se3 118.0(3) . . ?
C16 C15 Se3 121.0(4) . . ?
C15 C16 C17 121.4(5) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 116.6(4) . . ?
C16 C17 C20 121.8(5) . . ?
C18 C17 C20 121.6(5) . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 C18 122.7(4) . . ?
N3 C19 C21 116.0(4) . . ?
C18 C19 C21 121.2(5) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 122.0(5) . . ?
N4 C22 Se4 118.2(4) . . ?
C23 C22 Se4 119.7(4) . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 117.3(5) . . ?
C23 C24 C27 122.1(5) . . ?
C25 C24 C27 120.7(5) . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N4 C26 C25 121.5(5) . . ?
N4 C26 C28 116.3(5) . . ?
C25 C26 C28 122.2(5) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 Cu1 Se1 130.79(11) . . ?
N4 Cu1 Se3 102.29(10) . . ?
Se1 Cu1 Se3 124.83(3) . . ?
N4 Cu1 Cu2 156.72(11) . . ?
Se1 Cu1 Cu2 56.84(2) . . ?
Se3 Cu1 Cu2 81.07(2) . . ?
N4 Cu1 Cu3 95.37(11) . . ?
Se1 Cu1 Cu3 120.62(3) . . ?
Se3 Cu1 Cu3 56.69(2) . . ?
Cu2 Cu1 Cu3 66.92(2) . . ?
N4 Cu1 Cu4 97.52(11) . . ?
Se1 Cu1 Cu4 78.47(2) . . ?
Se3 Cu1 Cu4 112.43(3) . . ?
Cu2 Cu1 Cu4 60.61(2) . . ?
Cu3 Cu1 Cu4 57.60(2) . . ?
N3 Cu2 Se1 123.87(11) . . ?
N3 Cu2 Se2 114.95(11) . . ?
Se1 Cu2 Se2 120.60(3) . . ?
N3 Cu2 Cu1 103.80(11) . . ?
Se1 Cu2 Cu1 57.78(2) . . ?
Se2 Cu2 Cu1 116.57(3) . . ?
N3 Cu2 Cu4 142.91(11) . . ?
Se1 Cu2 Cu4 79.73(2) . . ?
Se2 Cu2 Cu4 56.37(2) . . ?
Cu1 Cu2 Cu4 62.22(2) . . ?
N3 Cu2 Cu3 87.84(10) . . ?
Se1 Cu2 Cu3 112.80(3) . . ?
Se2 Cu2 Cu3 75.14(2) . . ?
Cu1 Cu2 Cu3 57.72(2) . . ?
Cu4 Cu2 Cu3 55.29(2) . . ?
N2 Cu3 Se4 123.26(12) . . ?
N2 Cu3 Se3 114.35(12) . . ?
Se4 Cu3 Se3 121.88(3) . . ?
N2 Cu3 Cu4 103.58(10) . . ?
Se4 Cu3 Cu4 56.99(2) . . ?
Se3 Cu3 Cu4 117.27(3) . . ?
N2 Cu3 Cu1 142.58(12) . . ?
Se4 Cu3 Cu1 80.16(2) . . ?
Se3 Cu3 Cu1 56.84(2) . . ?
Cu4 Cu3 Cu1 62.46(2) . . ?
N2 Cu3 Cu2 87.44(12) . . ?
Se4 Cu3 Cu2 112.72(2) . . ?
Se3 Cu3 Cu2 75.11(2) . . ?
Cu4 Cu3 Cu2 58.23(2) . . ?
Cu1 Cu3 Cu2 55.36(2) . . ?
N1 Cu4 Se4 129.08(12) . . ?
N1 Cu4 Se2 103.80(11) . . ?
Se4 Cu4 Se2 125.04(3) . . ?
N1 Cu4 Cu3 156.50(11) . . ?
Se4 Cu4 Cu3 57.28(2) . . ?
Se2 Cu4 Cu3 80.90(2) . . ?
N1 Cu4 Cu2 96.71(11) . . ?
Se4 Cu4 Cu2 120.82(3) . . ?
Se2 Cu4 Cu2 55.97(2) . . ?
Cu3 Cu4 Cu2 66.47(2) . . ?
N1 Cu4 Cu1 97.48(11) . . ?
Se4 Cu4 Cu1 78.96(2) . . ?
Se2 Cu4 Cu1 111.31(3) . . ?
Cu3 Cu4 Cu1 59.94(2) . . ?
Cu2 Cu4 Cu1 57.17(2) . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Cu4 117.7(3) . . ?
C5 N1 Cu4 122.5(3) . . ?
C8 N2 C12 118.4(4) . . ?
C8 N2 Cu3 118.5(3) . . ?
C12 N2 Cu3 122.9(3) . . ?
C19 N3 C15 118.2(4) . . ?
C19 N3 Cu2 122.1(3) . . ?
C15 N3 Cu2 119.6(3) . . ?
C22 N4 C26 117.9(4) . . ?
C22 N4 Cu1 119.3(3) . . ?
C26 N4 Cu1 122.8(3) . . ?
C1 Se1 Cu2 102.39(14) . . ?
C1 Se1 Cu1 108.69(14) . . ?
Cu2 Se1 Cu1 65.38(2) . . ?
C8 Se2 Cu2 96.87(14) . . ?
C8 Se2 Cu4 110.82(16) . . ?
Cu2 Se2 Cu4 67.66(2) . . ?
C15 Se3 Cu3 99.46(13) . . ?
C15 Se3 Cu1 110.22(13) . . ?
Cu3 Se3 Cu1 66.47(2) . . ?
C22 Se4 Cu4 106.51(13) . . ?
C22 Se4 Cu3 104.74(14) . . ?
Cu4 Se4 Cu3 65.72(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(6) . ?
C1 C2 1.389(6) . ?
C1 Se1 1.928(4) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(8) . ?
C3 C6 1.505(7) . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(6) . ?
C5 C7 1.494(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.335(6) . ?
C8 C9 1.385(7) . ?
C8 Se2 1.915(4) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(8) . ?
C10 C14 1.526(8) . ?
C11 C12 1.363(8) . ?
C11 H11 0.9300 . ?
C12 N2 1.354(6) . ?
C12 C13 1.496(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N3 1.355(5) . ?
C15 C16 1.376(7) . ?
C15 Se3 1.919(5) . ?
C16 C17 1.378(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(7) . ?
C17 C20 1.502(7) . ?
C18 C19 1.374(7) . ?
C18 H18 0.9300 . ?
C19 N3 1.335(6) . ?
C19 C21 1.511(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.349(6) . ?
C22 C23 1.380(6) . ?
C22 Se4 1.922(5) . ?
C23 C24 1.380(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(7) . ?
C24 C27 1.520(8) . ?
C25 C26 1.366(7) . ?
C25 H25 0.9300 . ?
C26 N4 1.362(6) . ?
C26 C28 1.502(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cu1 N4 2.006(4) . ?
Cu1 Se1 2.3947(7) . ?
Cu1 Se3 2.4146(7) . ?
Cu1 Cu2 2.5731(9) . ?
Cu1 Cu3 2.6443(8) . ?
Cu1 Cu4 2.7092(8) . ?
Cu2 N3 1.995(4) . ?
Cu2 Se1 2.3697(7) . ?
Cu2 Se2 2.3904(7) . ?
Cu2 Cu4 2.6681(8) . ?
Cu2 Cu3 2.8773(8) . ?
Cu3 N2 2.004(4) . ?
Cu3 Se4 2.3811(8) . ?
Cu3 Se3 2.4103(7) . ?
Cu3 Cu4 2.5798(8) . ?
Cu4 N1 2.015(3) . ?
Cu4 Se4 2.3733(7) . ?
Cu4 Se2 2.4018(8) . ?
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
N1 C1 C2 C3 -0.7(8) . . . . ?
Se1 C1 C2 C3 178.4(4) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C3 C6 -176.7(5) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C6 C3 C4 C5 177.9(5) . . . . ?
C3 C4 C5 N1 -1.7(8) . . . . ?
C3 C4 C5 C7 179.2(5) . . . . ?
N2 C8 C9 C10 0.9(8) . . . . ?
Se2 C8 C9 C10 -179.6(4) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C8 C9 C10 C14 -178.4(5) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C14 C10 C11 C12 177.8(6) . . . . ?
C10 C11 C12 N2 0.4(9) . . . . ?
C10 C11 C12 C13 -176.7(6) . . . . ?
N3 C15 C16 C17 2.3(7) . . . . ?
Se3 C15 C16 C17 -179.4(4) . . . . ?
C15 C16 C17 C18 -3.1(7) . . . . ?
C15 C16 C17 C20 176.2(5) . . . . ?
C16 C17 C18 C19 2.0(7) . . . . ?
C20 C17 C18 C19 -177.2(5) . . . . ?
C17 C18 C19 N3 -0.1(8) . . . . ?
C17 C18 C19 C21 -178.3(5) . . . . ?
N4 C22 C23 C24 -1.4(7) . . . . ?
Se4 C22 C23 C24 175.2(4) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C22 C23 C24 C27 177.8(5) . . . . ?
C23 C24 C25 C26 2.4(8) . . . . ?
C27 C24 C25 C26 -176.5(6) . . . . ?
C24 C25 C26 N4 -1.4(8) . . . . ?
C24 C25 C26 C28 179.4(5) . . . . ?
C2 C1 N1 C5 -2.0(7) . . . . ?
Se1 C1 N1 C5 179.0(3) . . . . ?
C2 C1 N1 Cu4 166.8(4) . . . . ?
Se1 C1 N1 Cu4 -12.3(5) . . . . ?
C4 C5 N1 C1 3.2(7) . . . . ?
C7 C5 N1 C1 -177.7(5) . . . . ?
C4 C5 N1 Cu4 -165.1(4) . . . . ?
C7 C5 N1 Cu4 14.1(6) . . . . ?
C9 C8 N2 C12 0.1(7) . . . . ?
Se2 C8 N2 C12 -179.4(4) . . . . ?
C9 C8 N2 Cu3 175.2(4) . . . . ?
Se2 C8 N2 Cu3 -4.3(5) . . . . ?
C11 C12 N2 C8 -0.8(8) . . . . ?
C13 C12 N2 C8 176.5(5) . . . . ?
C11 C12 N2 Cu3 -175.6(4) . . . . ?
C13 C12 N2 Cu3 1.7(7) . . . . ?
C18 C19 N3 C15 -0.7(7) . . . . ?
C21 C19 N3 C15 177.5(5) . . . . ?
C18 C19 N3 Cu2 177.5(4) . . . . ?
C21 C19 N3 Cu2 -4.3(6) . . . . ?
C16 C15 N3 C19 -0.4(7) . . . . ?
Se3 C15 N3 C19 -178.7(4) . . . . ?
C16 C15 N3 Cu2 -178.6(3) . . . . ?
Se3 C15 N3 Cu2 3.1(5) . . . . ?
C23 C22 N4 C26 2.4(6) . . . . ?
Se4 C22 N4 C26 -174.2(3) . . . . ?
C23 C22 N4 Cu1 -177.4(3) . . . . ?
Se4 C22 N4 Cu1 6.0(4) . . . . ?
C25 C26 N4 C22 -1.1(7) . . . . ?
C28 C26 N4 C22 178.2(4) . . . . ?
C25 C26 N4 Cu1 178.8(4) . . . . ?
C28 C26 N4 Cu1 -1.9(6) . . . . ?
