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#$Date: 2025-07-06 19:40:07 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301075 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063817.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_7063817
loop_
_publ_author_name
'Brocha Silalahi, Rhone P.'
'Kuo, Yu-Te'
'Chiu, Tzu-Hao'
'Pillay, Michael N.'
'Liu, C. W.'
_publ_section_title
;
 Chalcogenide-centered Cu11 clusters heteroleptically passivated by
 dichalcogenolates and iodo ligands
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9965
_journal_page_last               9972
_journal_paper_doi               10.1039/D5NJ01571E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C54H108Cu11I3N6Se13 + 10(C4H10O)'
_chemical_formula_sum            'C94 H208 Cu11 I3 N6 O10 Se13'
_chemical_formula_weight         3688.78
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-11 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.4684(11)
_cell_length_b                   19.4684(11)
_cell_length_c                   42.649(3)
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.26
_cell_volume                     13999.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            22773
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    8.547
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS applied. PLATON SQUEEZE was also used to remove 431 electrons from six solvent-accessible voids (each approx. 330 A3), corresponding to approximately 10 Et2O molecules, which have been included in the formula.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_description       block
_exptl_crystal_F_000             8784
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0411
_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)+(0.0564P)²+280.6759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                5414
_reflns_number_total             6239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01571e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7063816--7063818.cif.'
_cod_original_cell_volume        13999.1(18)
_cod_database_code               7063817
_shelx_shelxl_version_number     2019/3
_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   0.513
_shelx_estimated_absorpt_t_max   0.628
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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 0.1739(9) 0.6902(8) -0.0189(3) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.1716(8) 0.6883(8) 0.1386(3) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.1557(11) 0.7590(10) -0.0626(3) 0.040(4) Uani 1 1 d . . . . .
H3A H 0.201060 0.808333 -0.054219 0.048 Uiso 1 1 calc R U . . .
H3B H 0.113802 0.771155 -0.068562 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1827(12) 0.7342(11) -0.0919(4) 0.051(5) Uani 1 1 d . . . . .
H4 H 0.225934 0.723271 -0.085652 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1163(14) 0.6591(14) -0.1075(5) 0.071(6) Uani 1 1 d . . . . .
H5A H 0.092072 0.616331 -0.092026 0.107 Uiso 1 1 calc R U . . .
H5B H 0.138574 0.642924 -0.124702 0.107 Uiso 1 1 calc R U . . .
H5C H 0.075961 0.670263 -0.115833 0.107 Uiso 1 1 calc R U . . .
C6 C 0.216(2) 0.8007(18) -0.1158(5) 0.096(9) Uani 1 1 d . . . . .
H6A H 0.256920 0.849676 -0.105892 0.145 Uiso 1 1 calc R U . . .
H6B H 0.173601 0.808602 -0.123865 0.145 Uiso 1 1 calc R U . . .
H6C H 0.240000 0.786714 -0.133174 0.145 Uiso 1 1 calc R U . . .
C7 C 0.0391(9) 0.6538(10) -0.0362(4) 0.035(3) Uani 1 1 d . . . . .
H7A H 0.022889 0.604017 -0.024502 0.042 Uiso 1 1 calc R U . . .
H7B H 0.018684 0.639009 -0.057833 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0009(10) 0.6965(11) -0.0208(4) 0.039(4) Uani 1 1 d . . . . .
H8 H 0.012381 0.744120 -0.033949 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0901(11) 0.6426(11) -0.0222(5) 0.051(4) Uani 1 1 d . . . . .
H9A H -0.106662 0.628150 -0.044022 0.076 Uiso 1 1 calc R U . . .
H9B H -0.116126 0.670261 -0.013415 0.076 Uiso 1 1 calc R U . . .
H9C H -0.105134 0.594459 -0.009959 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0276(13) 0.7250(14) 0.0115(5) 0.062(6) Uani 1 1 d . . . . .
H10A H -0.014597 0.726299 0.023533 0.093 Uiso 1 1 calc R U . . .
H10B H 0.074020 0.778490 0.010579 0.093 Uiso 1 1 calc R U . . .
H10C H 0.042324 0.689099 0.021715 0.093 Uiso 1 1 calc R U . . .
C11 C 0.0380(8) 0.6583(8) 0.1539(3) 0.025(3) Uani 1 1 d . . . . .
H11A H 0.011816 0.638226 0.174467 0.031 Uiso 1 1 calc R U . . .
H11B H 0.019783 0.612092 0.139781 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0107(9) 0.7138(10) 0.1404(4) 0.038(4) Uani 1 1 d . . . . .
H12 H 0.028392 0.758974 0.155478 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0466(11) 0.7485(11) 0.1097(4) 0.051(4) Uani 1 1 d . . . . .
H13A H 0.104197 0.781356 0.111997 0.076 Uiso 1 1 calc R U . . .
H13B H 0.024919 0.781348 0.102073 0.076 Uiso 1 1 calc R U . . .
H13C H 0.034250 0.705844 0.094649 0.076 Uiso 1 1 calc R U . . .
C14 C -0.0789(10) 0.6705(13) 0.1401(5) 0.059(5) Uani 1 1 d . . . . .
H14A H -0.097127 0.706659 0.133042 0.089 Uiso 1 1 calc R U . . .
H14B H -0.099061 0.651519 0.161254 0.089 Uiso 1 1 calc R U . . .
H14C H -0.098751 0.625236 0.125725 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1516(9) 0.7384(9) 0.1882(3) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.125812 0.770789 0.191254 0.039 Uiso 1 1 calc R U . . .
H15B H 0.209413 0.775279 0.186616 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1354(10) 0.6862(10) 0.2169(3) 0.041(4) Uani 1 1 d . . . . .
H16 H 0.077676 0.660070 0.222069 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1572(16) 0.6229(12) 0.2117(4) 0.071(7) Uani 1 1 d . . . . .
H17A H 0.212505 0.647536 0.204709 0.107 Uiso 1 1 calc R U . . .
H17B H 0.122471 0.585770 0.195614 0.107 Uiso 1 1 calc R U . . .
H17C H 0.150864 0.594160 0.231321 0.107 Uiso 1 1 calc R U . . .
C18 C 0.1822(11) 0.7382(12) 0.2440(4) 0.054(5) Uani 1 1 d . . . . .
H18A H 0.170691 0.705828 0.262916 0.080 Uiso 1 1 calc R U . . .
H18B H 0.167299 0.778865 0.247346 0.080 Uiso 1 1 calc R U . . .
H18C H 0.238960 0.763810 0.239228 0.080 Uiso 1 1 calc R U . . .
Cu1 Cu 0.333333 0.666667 -0.01641(8) 0.0355(7) Uani 1 3 d S T P . .
Cu2 Cu 0.34825(10) 0.77554(11) 0.02588(4) 0.0327(4) Uani 1 1 d . U . . .
Cu3 Cu 0.20889(11) 0.69042(11) 0.05911(4) 0.0325(4) Uani 1 1 d . U . . .
Cu4 Cu 0.34930(11) 0.78453(11) 0.09389(4) 0.0332(4) Uani 1 1 d . U . . .
Cu5 Cu 0.333333 0.666667 0.12949(8) 0.0347(7) Uani 1 3 d S TU P . .
I1 I 0.28199(6) 0.84873(5) 0.05980(2) 0.0302(2) Uani 1 1 d . . . . .
N1 N 0.1248(7) 0.6985(7) -0.0374(3) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.1229(6) 0.6939(7) 0.1582(3) 0.024(2) Uani 1 1 d . . . . .
Se1 Se 0.48624(8) 0.87024(8) 0.01462(3) 0.0278(3) Uani 1 1 d . . . . .
Se2 Se 0.28390(8) 0.75416(9) -0.02465(3) 0.0293(3) Uani 1 1 d . . . . .
Se3 Se 0.48974(8) 0.87143(8) 0.10334(3) 0.0271(3) Uani 1 1 d . . . . .
Se4 Se 0.28285(8) 0.74968(8) 0.14457(3) 0.0271(3) Uani 1 1 d . . . . .
Se5 Se 0.333333 0.666667 0.06138(7) 0.0328(5) Uani 1 3 d S TU P . .
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'
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'
I I -0.4742 1.8119 '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'
H H 0.0000 0.0000 '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 Se2 119.8(11) . . ?
N1 C1 Se1 117.8(11) . 2_665 ?
Se2 C1 Se1 122.3(7) . 2_665 ?
N2 C2 Se4 120.5(10) . . ?
N2 C2 Se3 118.9(10) . 2_665 ?
Se4 C2 Se3 120.6(7) . 2_665 ?
N1 C3 C4 114.0(13) . . ?
C6 C4 C3 110.5(18) . . ?
C6 C4 C5 108.5(18) . . ?
C3 C4 C5 113.4(17) . . ?
N1 C7 C8 115.7(13) . . ?
C10 C8 C9 112.2(16) . . ?
C10 C8 C7 113.6(13) . . ?
C9 C8 C7 108.9(14) . . ?
N2 C11 C12 115.1(11) . . ?
C13 C12 C14 113.2(15) . . ?
C13 C12 C11 113.8(14) . . ?
C14 C12 C11 108.7(14) . . ?
N2 C15 C16 114.2(12) . . ?
C18 C16 C17 109.9(17) . . ?
C18 C16 C15 108.3(14) . . ?
C17 C16 C15 112.3(13) . . ?
Se2 Cu1 Se2 117.83(5) . 2_665 ?
Se2 Cu1 Se2 117.83(5) . 3_565 ?
Se2 Cu1 Se2 117.83(5) 2_665 3_565 ?
Se2 Cu1 Cu2 97.10(7) . 2_665 ?
Se2 Cu1 Cu2 56.88(6) 2_665 2_665 ?
Se2 Cu1 Cu2 136.24(12) 3_565 2_665 ?
Se2 Cu1 Cu2 56.88(6) . . ?
Se2 Cu1 Cu2 136.24(12) 2_665 . ?
Se2 Cu1 Cu2 97.10(7) 3_565 . ?
Cu2 Cu1 Cu2 79.85(10) 2_665 . ?
Se2 Cu1 Cu2 136.24(12) . 3_565 ?
Se2 Cu1 Cu2 97.10(7) 2_665 3_565 ?
Se2 Cu1 Cu2 56.88(6) 3_565 3_565 ?
Cu2 Cu1 Cu2 79.85(10) 2_665 3_565 ?
Cu2 Cu1 Cu2 79.85(10) . 3_565 ?
Se2 Cu2 Se1 103.62(8) . . ?
Se2 Cu2 Se5 124.21(9) . . ?
Se1 Cu2 Se5 112.26(8) . . ?
Se2 Cu2 Cu1 54.86(7) . . ?
Se1 Cu2 Cu1 96.23(7) . . ?
Se5 Cu2 Cu1 79.44(9) . . ?
Se2 Cu2 Cu3 94.87(8) . . ?
Se1 Cu2 Cu3 160.01(9) . . ?
Se5 Cu2 Cu3 61.15(6) . . ?
Cu1 Cu2 Cu3 100.66(8) . . ?
Se2 Cu2 I1 102.70(8) . . ?
Se1 Cu2 I1 109.69(8) . . ?
Se5 Cu2 I1 103.53(8) . . ?
Cu1 Cu2 I1 149.87(7) . . ?
Cu3 Cu2 I1 57.88(6) . . ?
Se2 Cu2 Cu3 146.08(9) . 3_565 ?
Se1 Cu2 Cu3 53.98(6) . 3_565 ?
Se5 Cu2 Cu3 60.03(6) . 3_565 ?
Cu1 Cu2 Cu3 98.74(8) . 3_565 ?
Cu3 Cu2 Cu3 112.31(10) . 3_565 ?
I1 Cu2 Cu3 108.76(7) . 3_565 ?
Se2 Cu2 Cu4 152.40(9) . . ?
Se1 Cu2 Cu4 100.37(8) . . ?
Se5 Cu2 Cu4 56.01(7) . . ?
Cu1 Cu2 Cu4 135.45(10) . . ?
Cu3 Cu2 Cu4 59.92(6) . . ?
I1 Cu2 Cu4 55.73(5) . . ?
Cu3 Cu2 Cu4 61.07(6) 3_565 . ?
Se3 Cu3 Se1 103.44(8) 2_665 2_665 ?
Se3 Cu3 I1 118.73(8) 2_665 . ?
Se1 Cu3 I1 120.83(8) 2_665 . ?
Se3 Cu3 Se5 104.51(9) 2_665 . ?
Se1 Cu3 Se5 106.54(9) 2_665 . ?
I1 Cu3 Se5 101.08(6) . . ?
Se3 Cu3 Cu2 155.58(9) 2_665 . ?
Se1 Cu3 Cu2 95.59(8) 2_665 . ?
I1 Cu3 Cu2 61.08(6) . . ?
Se5 Cu3 Cu2 54.65(7) . . ?
Se3 Cu3 Cu4 95.87(8) 2_665 . ?
Se1 Cu3 Cu4 156.75(10) 2_665 . ?
I1 Cu3 Cu4 57.51(5) . . ?
Se5 Cu3 Cu4 55.29(6) . . ?
Cu2 Cu3 Cu4 62.58(6) . . ?
Se3 Cu3 Cu2 102.79(8) 2_665 2_665 ?
Se1 Cu3 Cu2 54.34(6) 2_665 2_665 ?
I1 Cu3 Cu2 136.63(8) . 2_665 ?
Se5 Cu3 Cu2 53.77(7) . 2_665 ?
Cu2 Cu3 Cu2 76.03(9) . 2_665 ?
Cu4 Cu3 Cu2 109.02(8) . 2_665 ?
Se3 Cu3 Cu4 53.13(6) 2_665 2_665 ?
Se1 Cu3 Cu4 100.28(8) 2_665 2_665 ?
I1 Cu3 Cu4 137.74(8) . 2_665 ?
Se5 Cu3 Cu4 54.25(6) . 2_665 ?
Cu2 Cu3 Cu4 108.81(8) . 2_665 ?
Cu4 Cu3 Cu4 80.99(9) . 2_665 ?
Cu2 Cu3 Cu4 60.62(6) 2_665 2_665 ?
Se3 Cu4 Se4 107.68(8) . . ?
Se3 Cu4 Se5 107.72(8) . . ?
Se4 Cu4 Se5 114.89(9) . . ?
Se3 Cu4 Cu5 96.47(7) . . ?
Se4 Cu4 Cu5 55.34(7) . . ?
Se5 Cu4 Cu5 67.90(9) . . ?
Se3 Cu4 I1 114.40(8) . . ?
Se4 Cu4 I1 107.41(8) . . ?
Se5 Cu4 I1 104.95(8) . . ?
Cu5 Cu4 I1 148.74(8) . . ?
Se3 Cu4 Cu3 157.77(9) . . ?
Se4 Cu4 Cu3 94.49(8) . . ?
Se5 Cu4 Cu3 59.45(6) . . ?
Cu5 Cu4 Cu3 94.76(8) . . ?
I1 Cu4 Cu3 58.21(6) . . ?
Se3 Cu4 Cu2 100.34(8) . . ?
Se4 Cu4 Cu2 151.98(9) . . ?
Se5 Cu4 Cu2 53.99(7) . . ?
Cu5 Cu4 Cu2 121.88(10) . . ?
I1 Cu4 Cu2 59.38(6) . . ?
Cu3 Cu4 Cu2 57.50(6) . . ?
Se3 Cu4 Cu3 52.51(6) . 3_565 ?
Se4 Cu4 Cu3 142.91(9) . 3_565 ?
Se5 Cu4 Cu3 58.25(6) . 3_565 ?
Cu5 Cu4 Cu3 92.78(8) . 3_565 ?
I1 Cu4 Cu3 109.48(7) . 3_565 ?
Cu3 Cu4 Cu3 107.88(10) . 3_565 ?
Cu2 Cu4 Cu3 58.30(6) . 3_565 ?
Se4 Cu5 Se4 112.87(8) . 2_665 ?
Se4 Cu5 Se4 112.88(8) . 3_565 ?
Se4 Cu5 Se4 112.87(8) 2_665 3_565 ?
Se4 Cu5 Cu4 57.98(6) . . ?
Se4 Cu5 Cu4 146.34(10) 2_665 . ?
Se4 Cu5 Cu4 99.69(6) 3_565 . ?
Se4 Cu5 Cu4 146.34(10) . 3_565 ?
Se4 Cu5 Cu4 99.69(6) 2_665 3_565 ?
Se4 Cu5 Cu4 57.98(6) 3_565 3_565 ?
Cu4 Cu5 Cu4 90.16(11) . 3_565 ?
Se4 Cu5 Cu4 99.69(6) . 2_665 ?
Se4 Cu5 Cu4 57.99(6) 2_665 2_665 ?
Se4 Cu5 Cu4 146.34(10) 3_565 2_665 ?
Cu4 Cu5 Cu4 90.16(11) . 2_665 ?
Cu4 Cu5 Cu4 90.16(11) 3_565 2_665 ?
Se4 Cu5 Se5 105.80(9) . . ?
Se4 Cu5 Se5 105.81(9) 2_665 . ?
Se4 Cu5 Se5 105.81(9) 3_565 . ?
Cu4 Cu5 Se5 54.85(7) . . ?
Cu4 Cu5 Se5 54.85(7) 3_565 . ?
Cu4 Cu5 Se5 54.84(7) 2_665 . ?
Cu4 I1 Cu3 64.28(6) . . ?
Cu4 I1 Cu2 64.89(6) . . ?
Cu3 I1 Cu2 61.04(6) . . ?
C1 N1 C7 126.5(13) . . ?
C1 N1 C3 120.3(13) . . ?
C7 N1 C3 113.1(12) . . ?
C2 N2 C11 125.4(12) . . ?
C2 N2 C15 121.5(12) . . ?
C11 N2 C15 113.1(11) . . ?
C1 Se1 Cu3 102.9(4) 3_565 3_565 ?
C1 Se1 Cu2 106.2(4) 3_565 . ?
Cu3 Se1 Cu2 71.69(7) 3_565 . ?
C1 Se2 Cu1 104.0(4) . . ?
C1 Se2 Cu2 108.5(4) . . ?
Cu1 Se2 Cu2 68.26(10) . . ?
C2 Se3 Cu3 105.9(4) 3_565 3_565 ?
C2 Se3 Cu4 106.6(4) 3_565 . ?
Cu3 Se3 Cu4 74.37(8) 3_565 . ?
C2 Se4 Cu5 105.5(4) . . ?
C2 Se4 Cu4 109.6(4) . . ?
Cu5 Se4 Cu4 66.68(9) . . ?
Cu2 Se5 Cu2 87.14(10) 2_665 3_565 ?
Cu2 Se5 Cu2 87.14(10) 2_665 . ?
Cu2 Se5 Cu2 87.14(10) 3_565 . ?
Cu2 Se5 Cu4 70.00(6) 2_665 2_665 ?
Cu2 Se5 Cu4 131.40(6) 3_565 2_665 ?
Cu2 Se5 Cu4 131.53(6) . 2_665 ?
Cu2 Se5 Cu4 131.40(6) 2_665 . ?
Cu2 Se5 Cu4 131.53(6) 3_565 . ?
Cu2 Se5 Cu4 70.00(6) . . ?
Cu4 Se5 Cu4 93.51(9) 2_665 . ?
Cu2 Se5 Cu4 131.53(6) 2_665 3_565 ?
Cu2 Se5 Cu4 70.00(6) 3_565 3_565 ?
Cu2 Se5 Cu4 131.40(6) . 3_565 ?
Cu4 Se5 Cu4 93.51(9) 2_665 3_565 ?
Cu4 Se5 Cu4 93.51(9) . 3_565 ?
Cu2 Se5 Cu3 66.20(6) 2_665 . ?
Cu2 Se5 Cu3 140.65(13) 3_565 . ?
Cu2 Se5 Cu3 64.19(6) . . ?
Cu4 Se5 Cu3 67.50(6) 2_665 . ?
Cu4 Se5 Cu3 65.26(6) . . ?
Cu4 Se5 Cu3 149.30(13) 3_565 . ?
Cu2 Se5 Cu3 140.65(13) 2_665 3_565 ?
Cu2 Se5 Cu3 64.19(6) 3_565 3_565 ?
Cu2 Se5 Cu3 66.20(6) . 3_565 ?
Cu4 Se5 Cu3 149.30(13) 2_665 3_565 ?
Cu4 Se5 Cu3 67.50(6) . 3_565 ?
Cu4 Se5 Cu3 65.26(6) 3_565 3_565 ?
Cu3 Se5 Cu3 119.871(9) . 3_565 ?
Cu2 Se5 Cu3 64.19(6) 2_665 2_665 ?
Cu2 Se5 Cu3 66.20(6) 3_565 2_665 ?
Cu2 Se5 Cu3 140.65(13) . 2_665 ?
Cu4 Se5 Cu3 65.26(6) 2_665 2_665 ?
Cu4 Se5 Cu3 149.30(13) . 2_665 ?
Cu4 Se5 Cu3 67.50(6) 3_565 2_665 ?
Cu3 Se5 Cu3 119.870(9) . 2_665 ?
Cu3 Se5 Cu3 119.870(9) 3_565 2_665 ?
Cu2 Se5 Cu5 127.26(7) 2_665 . ?
Cu2 Se5 Cu5 127.26(7) 3_565 . ?
Cu2 Se5 Cu5 127.26(7) . . ?
Cu4 Se5 Cu5 57.26(7) 2_665 . ?
Cu4 Se5 Cu5 57.26(7) . . ?
Cu4 Se5 Cu5 57.26(7) 3_565 . ?
Cu3 Se5 Cu5 92.07(7) . . ?
Cu3 Se5 Cu5 92.07(7) 3_565 . ?
Cu3 Se5 Cu5 92.07(7) 2_665 . ?
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 1.311(18) . ?
C1 Se2 1.880(15) . ?
C1 Se1 1.903(15) 2_665 ?
C2 N2 1.309(17) . ?
C2 Se4 1.896(14) . ?
C2 Se3 1.917(14) 2_665 ?
C3 N1 1.48(2) . ?
C3 C4 1.52(2) . ?
C4 C6 1.52(3) . ?
C4 C5 1.54(3) . ?
C7 N1 1.45(2) . ?
C7 C8 1.54(2) . ?
C8 C10 1.49(2) . ?
C8 C9 1.52(3) . ?
C11 N2 1.449(17) . ?
C11 C12 1.54(2) . ?
C12 C13 1.48(2) . ?
C12 C14 1.51(2) . ?
C15 N2 1.489(17) . ?
C15 C16 1.52(2) . ?
C16 C18 1.50(2) . ?
C16 C17 1.51(3) . ?
Cu1 Se2 2.3644(15) . ?
Cu1 Se2 2.3645(15) 2_665 ?
Cu1 Se2 2.3645(15) 3_565 ?
Cu1 Cu2 2.686(3) 2_665 ?
Cu1 Cu2 2.686(3) . ?
Cu1 Cu2 2.686(3) 3_565 ?
Cu2 Se2 2.422(2) . ?
Cu2 Se1 2.428(2) . ?
Cu2 Se5 2.501(3) . ?
Cu2 Cu3 2.760(3) . ?
Cu2 I1 2.761(2) . ?
Cu2 Cu3 2.837(3) 3_565 ?
Cu2 Cu4 2.905(2) . ?
Cu3 Se3 2.404(2) 2_665 ?
Cu3 Se1 2.417(2) 2_665 ?
Cu3 I1 2.672(2) . ?
Cu3 Se5 2.6857(19) . ?
Cu3 Cu4 2.832(3) . ?
Cu3 Cu4 2.918(3) 2_665 ?
Cu4 Se3 2.424(2) . ?
Cu4 Se4 2.435(2) . ?
Cu4 Se5 2.563(2) . ?
Cu4 Cu5 2.637(3) . ?
Cu4 I1 2.652(2) . ?
Cu5 Se4 2.3622(17) . ?
Cu5 Se4 2.3622(17) 2_665 ?
Cu5 Se4 2.3622(17) 3_565 ?
Cu5 Se5 2.905(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.173 330 72 ' '
2 0.000 0.000 0.673 330 71 ' '
3 0.333 0.667 0.340 330 72 ' '
4 0.333 0.667 0.840 329 72 ' '
5 0.667 0.333 0.007 328 72 ' '
6 0.667 0.333 0.507 327 72 ' '
