#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:06:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/89/4088901.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_4088901
loop_
_publ_author_name
'Wang, Hao'
'Zhang, Jiji'
'Lin, Zhenyang'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis and Structural Characterization of Carbene-Stabilized
 Carborane-Fused Azaborolyl Radical Cation and Dicarbollyl-Fused Azaborole
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2579
_journal_paper_doi               10.1021/acs.organomet.6b00545
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C60 H112 B22 Cu2 I4 N6'
_chemical_formula_weight         1790.05
_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_method           SHELXL-2014/6
_cell_angle_alpha                98.563(3)
_cell_angle_beta                 97.586(3)
_cell_angle_gamma                102.177(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7240(15)
_cell_length_b                   11.0917(18)
_cell_length_c                   22.418(4)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2303.5(7)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'Phi & Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8384
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         0.932
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.745620
_exptl_absorpt_correction_T_min  0.616516
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1202P)²+2.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5760
_reflns_number_total             8384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00545_si_003.cif
_cod_data_source_block           '[2]2[Cu2I4]'
_cod_original_cell_volume        2303.5(6)
_cod_database_code               4088901
_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   0.609
_shelx_estimated_absorpt_t_max   0.710
_shelxl_version_number           2014/6
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
Cu1 Cu 1.02177(15) 0.60807(13) 0.53773(8) 0.0685(4) Uani 1 1 d . .
I1 I 0.78240(8) 0.51863(8) 0.46170(4) 0.0690(3) Uani 1 1 d . .
I2 I 1.05093(10) 0.81719(8) 0.60438(5) 0.0822(4) Uani 1 1 d . .
N1 N 0.7784(8) 0.2919(7) 0.7669(3) 0.0359(17) Uani 1 1 d . .
N2 N 0.7752(8) 0.0873(8) 0.6316(4) 0.0414(19) Uani 1 1 d . .
N3 N 0.6398(9) -0.0382(8) 0.6787(4) 0.048(2) Uani 1 1 d . .
C1 C 0.9125(10) 0.2667(10) 0.8590(4) 0.046(2) Uani 1 1 d . .
C2 C 0.8904(11) 0.1377(9) 0.8065(4) 0.045(2) Uani 1 1 d . .
C11 C 0.8259(10) 0.3475(9) 0.8300(4) 0.044(2) Uani 1 1 d . .
C12 C 0.7677(13) 0.4423(12) 0.8666(5) 0.060(3) Uani 1 1 d . .
C13 C 0.6994(15) 0.5334(13) 0.8301(6) 0.080(4) Uani 1 1 d . .
H13A H 0.6655 0.5903 0.8579 0.120 Uiso 1 1 calc R U
H13B H 0.7703 0.5800 0.8109 0.120 Uiso 1 1 calc R U
H13C H 0.6212 0.4848 0.7993 0.120 Uiso 1 1 calc R U
C14 C 0.6461(19) 0.3669(18) 0.8972(7) 0.104(6) Uani 1 1 d . .
H14A H 0.6057 0.4249 0.9213 0.156 Uiso 1 1 calc R U
H14B H 0.5729 0.3133 0.8657 0.156 Uiso 1 1 calc R U
H14C H 0.6865 0.3169 0.9229 0.156 Uiso 1 1 calc R U
C15 C 0.8882(16) 0.5301(13) 0.9162(6) 0.082(4) Uani 1 1 d . .
H15A H 0.8497 0.5909 0.9396 0.122 Uiso 1 1 calc R U
H15B H 0.9277 0.4813 0.9429 0.122 Uiso 1 1 calc R U
H15C H 0.9617 0.5725 0.8968 0.122 Uiso 1 1 calc R U
C16 C 0.7341(10) 0.3682(9) 0.7222(4) 0.041(2) Uani 1 1 d . .
C17 C 0.5954(11) 0.3347(10) 0.6896(4) 0.047(3) Uani 1 1 d . .
C18 C 0.5619(14) 0.4056(13) 0.6458(5) 0.066(4) Uani 1 1 d . .
H18A H 0.4695 0.3859 0.6239 0.079 Uiso 1 1 calc R U
C19 C 0.6584(16) 0.5015(13) 0.6340(6) 0.070(4) Uani 1 1 d . .
H19A H 0.6331 0.5450 0.6035 0.084 Uiso 1 1 calc R U
C20 C 0.7965(14) 0.5356(11) 0.6675(5) 0.062(3) Uani 1 1 d . .
H20A H 0.8624 0.6022 0.6591 0.074 Uiso 1 1 calc R U
C21 C 0.8366(12) 0.4732(9) 0.7123(5) 0.050(3) Uani 1 1 d . .
C22 C 0.9893(13) 0.5226(10) 0.7480(5) 0.058(3) Uani 1 1 d . .
H22A H 0.9976 0.4808 0.7834 0.069 Uiso 1 1 calc R U
C23 C 1.0250(18) 0.6678(13) 0.7724(7) 0.092(5) Uani 1 1 d . .
H23A H 1.1211 0.6947 0.7943 0.138 Uiso 1 1 calc R U
H23B H 1.0156 0.7108 0.7384 0.138 Uiso 1 1 calc R U
H23C H 0.9602 0.6867 0.7992 0.138 Uiso 1 1 calc R U
C24 C 1.1043(14) 0.4954(13) 0.7099(7) 0.078(4) Uani 1 1 d . .
H24A H 1.1972 0.5282 0.7344 0.116 Uiso 1 1 calc R U
H24B H 1.0895 0.4064 0.6970 0.116 Uiso 1 1 calc R U
H24C H 1.0976 0.5346 0.6746 0.116 Uiso 1 1 calc R U
C25 C 0.4781(11) 0.2296(11) 0.6990(5) 0.052(3) Uani 1 1 d . .
H25A H 0.5203 0.1811 0.7264 0.063 Uiso 1 1 calc R U
C26 C 0.3641(14) 0.2788(16) 0.7280(7) 0.089(5) Uani 1 1 d . .
H26A H 0.2916 0.2095 0.7333 0.133 Uiso 1 1 calc R U
H26B H 0.4061 0.3304 0.7671 0.133 Uiso 1 1 calc R U
H26C H 0.3224 0.3276 0.7020 0.133 Uiso 1 1 calc R U
C27 C 0.4052(12) 0.1418(13) 0.6398(5) 0.067(4) Uani 1 1 d . .
H27A H 0.3318 0.0768 0.6481 0.100 Uiso 1 1 calc R U
H27B H 0.3636 0.1878 0.6123 0.100 Uiso 1 1 calc R U
H27C H 0.4740 0.1049 0.6215 0.100 Uiso 1 1 calc R U
C28 C 0.7389(9) 0.0738(9) 0.6874(4) 0.037(2) Uani 1 1 d . .
C29 C 0.6984(12) -0.0174(11) 0.5881(5) 0.053(3) Uani 1 1 d . .
C30 C 0.6154(13) -0.0942(10) 0.6173(5) 0.054(3) Uani 1 1 d . .
C31 C 0.8835(10) 0.1974(9) 0.6225(5) 0.043(2) Uani 1 1 d . .
H31A H 0.9072 0.2579 0.6611 0.052 Uiso 1 1 calc R U
C32 C 0.8207(13) 0.2614(11) 0.5739(6) 0.061(3) Uani 1 1 d . .
H32A H 0.8918 0.3318 0.5687 0.091 Uiso 1 1 calc R U
H32B H 0.7901 0.2030 0.5359 0.091 Uiso 1 1 calc R U
H32C H 0.7405 0.2899 0.5864 0.091 Uiso 1 1 calc R U
C33 C 1.0190(11) 0.1586(11) 0.6112(6) 0.063(3) Uani 1 1 d . .
H33A H 1.0879 0.2299 0.6054 0.095 Uiso 1 1 calc R U
H33B H 1.0567 0.1267 0.6458 0.095 Uiso 1 1 calc R U
H33C H 0.9987 0.0945 0.5753 0.095 Uiso 1 1 calc R U
C34 C 0.5765(12) -0.0946(11) 0.7289(6) 0.064(3) Uani 1 1 d . .
H34A H 0.6265 -0.0395 0.7673 0.076 Uiso 1 1 calc R U
C35 C 0.4180(14) -0.0985(16) 0.7275(7) 0.089(5) Uani 1 1 d . .
H35A H 0.3862 -0.1356 0.7608 0.134 Uiso 1 1 calc R U
H35B H 0.4041 -0.0147 0.7314 0.134 Uiso 1 1 calc R U
H35C H 0.3643 -0.1476 0.6895 0.134 Uiso 1 1 calc R U
C36 C 0.6161(17) -0.2222(13) 0.7305(7) 0.092(5) Uani 1 1 d . .
H36A H 0.5763 -0.2593 0.7624 0.137 Uiso 1 1 calc R U
H36B H 0.5785 -0.2771 0.6919 0.137 Uiso 1 1 calc R U
H36C H 0.7181 -0.2095 0.7384 0.137 Uiso 1 1 calc R U
C37 C 0.7207(15) -0.0398(13) 0.5223(5) 0.076(4) Uani 1 1 d . .
H37A H 0.7860 0.0321 0.5147 0.114 Uiso 1 1 calc R U
H37B H 0.7592 -0.1124 0.5146 0.114 Uiso 1 1 calc R U
H37C H 0.6309 -0.0532 0.4956 0.114 Uiso 1 1 calc R U
C38 C 0.5049(15) -0.2156(12) 0.5890(6) 0.079(4) Uani 1 1 d . .
H38A H 0.4618 -0.2507 0.6206 0.119 Uiso 1 1 calc R U
H38B H 0.4326 -0.1983 0.5602 0.119 Uiso 1 1 calc R U
H38C H 0.5506 -0.2743 0.5683 0.119 Uiso 1 1 calc R U
B3 B 1.0526(11) 0.2427(12) 0.8206(6) 0.047(3) Uani 1 1 d . .
H3 H 1.0937 0.2982 0.7872 0.057 Uiso 1 1 calc R U
B4 B 1.0851(14) 0.3059(14) 0.8997(6) 0.062(4) Uani 1 1 d . .
H4 H 1.1469 0.4027 0.9174 0.074 Uiso 1 1 calc R U
B5 B 0.9321(15) 0.2324(15) 0.9321(6) 0.066(4) Uani 1 1 d . .
H5 H 0.8962 0.2821 0.9712 0.079 Uiso 1 1 calc R U
B6 B 0.8050(15) 0.1272(14) 0.8712(6) 0.059(4) Uani 1 1 d . .
H6 H 0.6890 0.1091 0.8702 0.071 Uiso 1 1 calc R U
B7 B 1.0405(14) 0.0801(14) 0.8098(7) 0.063(4) Uani 1 1 d . .
H7 H 1.0745 0.0309 0.7701 0.076 Uiso 1 1 calc R U
B8 B 1.1627(15) 0.1847(15) 0.8733(7) 0.070(4) Uani 1 1 d . .
H8 H 1.2789 0.2019 0.8749 0.085 Uiso 1 1 calc R U
B9 B 1.0920(16) 0.1776(15) 0.9389(7) 0.073(4) Uani 1 1 d . .
H9 H 1.1624 0.1928 0.9833 0.087 Uiso 1 1 calc R U
B10 B 0.9257(16) 0.0676(14) 0.9224(6) 0.066(4) Uani 1 1 d . .
H10 H 0.8868 0.0101 0.9554 0.079 Uiso 1 1 calc R U
B11 B 0.8930(16) 0.0104(13) 0.8424(7) 0.064(4) Uani 1 1 d . .
H11 H 0.8311 -0.0854 0.8224 0.077 Uiso 1 1 calc R U
B12 B 1.0607(17) 0.0407(16) 0.8869(8) 0.076(5) Uani 1 1 d . .
H12 H 1.1090 -0.0367 0.8970 0.091 Uiso 1 1 calc R U
B13 B 0.7971(11) 0.1686(10) 0.7504(5) 0.038(3) 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'
B B 0.0013 0.0007 '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'
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'
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
I2 Cu1 I1 123.82(6) . 2_766
I2 Cu1 I1 117.16(7) . .
I1 Cu1 I1 118.99(7) 2_766 .
I2 Cu1 Cu1 176.13(10) . 2_766
I1 Cu1 Cu1 59.69(6) 2_766 2_766
I1 Cu1 Cu1 59.30(6) . 2_766
Cu1 I1 Cu1 61.01(7) 2_766 .
B13 N1 C11 115.1(7) . .
B13 N1 C16 124.0(8) . .
C11 N1 C16 120.2(8) . .
C28 N2 C29 108.9(9) . .
C28 N2 C31 122.8(8) . .
C29 N2 C31 128.3(9) . .
C28 N3 C30 109.2(9) . .
C28 N3 C34 124.8(8) . .
C30 N3 C34 125.9(9) . .
C11 C1 C2 105.6(7) . .
C11 C1 B5 131.3(10) . .
C2 C1 B5 110.9(9) . .
C11 C1 B4 130.2(9) . .
C2 C1 B4 109.7(8) . .
B5 C1 B4 63.8(8) . .
C11 C1 B3 112.7(8) . .
C2 C1 B3 60.0(6) . .
B5 C1 B3 113.1(8) . .
B4 C1 B3 61.0(7) . .
C11 C1 B6 112.3(8) . .
C2 C1 B6 62.2(7) . .
B5 C1 B6 62.0(7) . .
B4 C1 B6 114.8(9) . .
B3 C1 B6 113.3(9) . .
B13 C2 C1 101.9(7) . .
B13 C2 B7 130.2(9) . .
C1 C2 B7 111.7(8) . .
B13 C2 B3 107.7(8) . .
C1 C2 B3 62.4(6) . .
B7 C2 B3 61.9(7) . .
B13 C2 B11 137.2(9) . .
C1 C2 B11 109.4(8) . .
B7 C2 B11 62.3(8) . .
B3 C2 B11 112.4(8) . .
B13 C2 B6 114.0(9) . .
C1 C2 B6 61.3(7) . .
B7 C2 B6 114.1(9) . .
B3 C2 B6 114.5(8) . .
B11 C2 B6 61.4(8) . .
N1 C11 C12 126.9(8) . .
N1 C11 C1 108.0(8) . .
C12 C11 C1 122.6(9) . .
C11 C12 C15 110.1(10) . .
C11 C12 C13 116.4(9) . .
C15 C12 C13 105.1(11) . .
C11 C12 C14 106.9(11) . .
C15 C12 C14 110.9(11) . .
C13 C12 C14 107.5(11) . .
C17 C16 C21 121.3(9) . .
C17 C16 N1 119.7(9) . .
C21 C16 N1 119.0(8) . .
C18 C17 C16 117.3(11) . .
C18 C17 C25 117.7(10) . .
C16 C17 C25 125.1(9) . .
C19 C18 C17 122.4(11) . .
C18 C19 C20 120.0(11) . .
C21 C20 C19 121.2(13) . .
C20 C21 C16 117.8(10) . .
C20 C21 C22 116.6(11) . .
C16 C21 C22 125.6(9) . .
C21 C22 C24 113.1(10) . .
C21 C22 C23 112.2(10) . .
C24 C22 C23 107.6(11) . .
C17 C25 C27 112.6(9) . .
C17 C25 C26 111.8(11) . .
C27 C25 C26 107.5(9) . .
N2 C28 N3 106.7(8) . .
N2 C28 B13 127.3(8) . .
N3 C28 B13 126.0(9) . .
C30 C29 N2 107.6(9) . .
C30 C29 C37 128.6(11) . .
N2 C29 C37 123.6(11) . .
C29 C30 N3 107.6(9) . .
C29 C30 C38 127.5(11) . .
N3 C30 C38 124.7(11) . .
N2 C31 C33 110.1(8) . .
N2 C31 C32 110.7(8) . .
C33 C31 C32 114.8(9) . .
N3 C34 C35 114.8(9) . .
N3 C34 C36 108.6(12) . .
C35 C34 C36 114.7(11) . .
C2 B3 C1 57.6(6) . .
C2 B3 B7 59.0(7) . .
C1 B3 B7 105.6(9) . .
C2 B3 B4 106.1(9) . .
C1 B3 B4 59.1(7) . .
B7 B3 B4 109.8(10) . .
C2 B3 B8 105.3(9) . .
C1 B3 B8 103.6(9) . .
B7 B3 B8 61.5(7) . .
B4 B3 B8 59.0(8) . .
C1 B4 B8 105.6(9) . .
C1 B4 B3 60.0(6) . .
B8 B4 B3 60.6(7) . .
C1 B4 B9 103.5(10) . .
B8 B4 B9 57.9(9) . .
B3 B4 B9 106.5(10) . .
C1 B4 B5 58.0(7) . .
B8 B4 B5 105.7(12) . .
B3 B4 B5 107.6(9) . .
B9 B4 B5 59.0(9) . .
C1 B5 B9 103.9(10) . .
C1 B5 B6 59.6(7) . .
B9 B5 B6 108.0(11) . .
C1 B5 B10 105.8(10) . .
B9 B5 B10 59.1(9) . .
B6 B5 B10 61.1(8) . .
C1 B5 B4 58.2(7) . .
B9 B5 B4 59.3(8) . .
B6 B5 B4 108.2(10) . .
B10 B5 B4 107.2(11) . .
C1 B6 C2 56.5(6) . .
C1 B6 B11 103.1(10) . .
C2 B6 B11 58.2(7) . .
C1 B6 B5 58.3(7) . .
C2 B6 B5 103.4(9) . .
B11 B6 B5 105.9(10) . .
C1 B6 B10 103.6(9) . .
C2 B6 B10 103.3(10) . .
B11 B6 B10 58.8(8) . .
B5 B6 B10 59.4(8) . .
C2 B7 B3 59.1(7) . .
C2 B7 B11 59.4(7) . .
B3 B7 B11 107.8(10) . .
C2 B7 B8 103.9(10) . .
B3 B7 B8 59.6(7) . .
B11 B7 B8 104.9(11) . .
C2 B7 B12 102.7(10) . .
B3 B7 B12 106.0(10) . .
B11 B7 B12 57.2(8) . .
B8 B7 B12 58.6(9) . .
B9 B8 B4 62.4(10) . .
B9 B8 B3 109.9(10) . .
B4 B8 B3 60.4(7) . .
B9 B8 B12 58.8(10) . .
B4 B8 B12 108.8(12) . .
B3 B8 B12 107.9(9) . .
B9 B8 B7 109.6(12) . .
B4 B8 B7 108.8(9) . .
B3 B8 B7 58.9(7) . .
B12 B8 B7 61.7(9) . .
B8 B9 B12 62.8(10) . .
B8 B9 B10 109.4(10) . .
B12 B9 B10 57.6(9) . .
B8 B9 B5 109.4(9) . .
B12 B9 B5 107.2(10) . .
B10 B9 B5 60.8(9) . .
B8 B9 B4 59.7(8) . .
B12 B9 B4 109.9(10) . .
B10 B9 B4 110.5(9) . .
B5 B9 B4 61.7(8) . .
B12 B10 B9 59.7(10) . .
B12 B10 B11 60.2(9) . .
B9 B10 B11 106.6(11) . .
B12 B10 B5 108.3(11) . .
B9 B10 B5 60.0(9) . .
B11 B10 B5 106.6(9) . .
B12 B10 B6 108.6(10) . .
B9 B10 B6 107.5(10) . .
B11 B10 B6 59.5(8) . .
B5 B10 B6 59.5(7) . .
C2 B11 B12 106.4(10) . .
C2 B11 B10 107.2(10) . .
B12 B11 B10 57.2(9) . .
C2 B11 B7 58.3(7) . .
B12 B11 B7 63.2(9) . .
B10 B11 B7 109.5(10) . .
C2 B11 B6 60.4(7) . .
B12 B11 B6 107.9(11) . .
B10 B11 B6 61.7(8) . .
B7 B11 B6 110.0(10) . .
B10 B12 B9 62.7(10) . .
B10 B12 B11 62.6(9) . .
B9 B12 B11 110.7(11) . .
B10 B12 B8 109.9(12) . .
B9 B12 B8 58.4(10) . .
B11 B12 B8 107.8(9) . .
B10 B12 B7 111.0(9) . .
B9 B12 B7 107.7(10) . .
B11 B12 B7 59.6(8) . .
B8 B12 B7 59.8(8) . .
N1 B13 C2 108.1(8) . .
N1 B13 C28 128.3(8) . .
C2 B13 C28 123.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 I2 2.504(2) .
Cu1 I1 2.5940(17) 2_766
Cu1 I1 2.6043(16) .
Cu1 Cu1 2.639(3) 2_766
I1 Cu1 2.5941(17) 2_766
N1 B13 1.419(14) .
N1 C11 1.429(12) .
N1 C16 1.482(11) .
N2 C28 1.364(13) .
N2 C29 1.401(13) .
N2 C31 1.493(13) .
N3 C28 1.372(12) .
N3 C30 1.391(14) .
N3 C34 1.505(15) .
C1 C11 1.511(13) .
C1 C2 1.668(14) .
C1 B5 1.731(16) .
C1 B4 1.735(14) .
C1 B3 1.751(16) .
C1 B6 1.755(17) .
C2 B13 1.574(13) .
C2 B7 1.710(16) .
C2 B3 1.711(15) .
C2 B11 1.730(16) .
C2 B6 1.770(18) .
C11 C12 1.489(15) .
C12 C15 1.552(17) .
C12 C13 1.587(17) .
C12 C14 1.59(2) .
C16 C17 1.393(13) .
C16 C21 1.429(15) .
C17 C18 1.393(15) .
C17 C25 1.511(16) .
C18 C19 1.346(19) .
C19 C20 1.394(18) .
C20 C21 1.363(14) .
C21 C22 1.536(15) .
C22 C24 1.546(18) .
C22 C23 1.570(17) .
C25 C27 1.512(15) .
C25 C26 1.513(17) .
C28 B13 1.587(15) .
C29 C30 1.349(16) .
C29 C37 1.512(16) .
C30 C38 1.525(15) .
C31 C33 1.510(14) .
C31 C32 1.518(14) .
C34 C35 1.529(18) .
C34 C36 1.548(18) .
B3 B7 1.759(19) .
B3 B4 1.768(18) .
B3 B8 1.772(16) .
B4 B8 1.74(2) .
B4 B9 1.79(2) .
B4 B5 1.83(2) .
B5 B9 1.78(2) .
B5 B6 1.797(19) .
B5 B10 1.80(2) .
B6 B11 1.79(2) .
B6 B10 1.825(18) .
B7 B11 1.78(2) .
B7 B8 1.806(19) .
B7 B12 1.84(2) .
B8 B9 1.71(2) .
B8 B12 1.78(2) .
B9 B12 1.72(2) .
B9 B10 1.77(2) .
B10 B12 1.68(2) .
B10 B11 1.77(2) .
B11 B12 1.733(19) .
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
1 0.125 0.210 0.092 11.1 3.1
2 0.501 0.910 0.999 382.3 125.7
3 0.898 0.789 0.908 9.7 2.8
