#------------------------------------------------------------------------------
#$Date: 2023-09-14 00:53:54 +0300 (Thu, 14 Sep 2023) $
#$Revision: 286324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132126.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_7132126
loop_
_publ_author_name
'Powley, Samuel L.'
'Riley, Charlotte'
'Cho, Hwan-Hee'
'Phuoc, Nguyen Le'
'Greenham, N. C.'
'Linnolahti, Mikko'
'Romanov, Alexander S.'
_publ_section_title
;
 Highly phosphorescent Carbene-Metal-Carboranyl complexes of Copper(I) and
 Gold(I)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04091G
_journal_year                    2023
_chemical_formula_moiety         'C29 H45 B10 Cu N2 O2'
_chemical_formula_sum            'C29 H45 B10 Cu N2 O2'
_chemical_formula_weight         625.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-11 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.260(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9247(2)
_cell_length_b                   26.7491(4)
_cell_length_c                   11.4847(2)
_cell_measurement_reflns_used    11744
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8290
_cell_measurement_theta_min      3.5580
_cell_volume                     3329.22(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -63.00   1.00   11.00    --  -18.62-178.00-120.00   28
  2  ω    -75.00  -9.00   1.00   11.00    --  -18.62 -37.00   0.00   66
  3  ω    -11.00  20.00   1.00   11.00    --   20.34  77.00 -30.00   31
  4  ω    -47.00  77.00   1.00   11.00    --   20.34   0.00-120.00  124
  5  ω     -4.00  42.00   1.00   11.00    --   20.34  77.00   0.00   46
  6  ω     -7.00  40.00   1.00   11.00    --   20.34  77.00-120.00   47
  7  ω    -11.00  40.00   1.00   11.00    --   20.34  77.00 120.00   51
  8  ω     12.00  42.00   1.00   11.00    --   20.34 -57.00  60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0253876000
_diffrn_orient_matrix_UB_12      0.0244464000
_diffrn_orient_matrix_UB_13      0.0040326000
_diffrn_orient_matrix_UB_21      -0.0504130000
_diffrn_orient_matrix_UB_22      0.0088433000
_diffrn_orient_matrix_UB_23      -0.0395999000
_diffrn_orient_matrix_UB_31      -0.0331224000
_diffrn_orient_matrix_UB_32      0.0052553000
_diffrn_orient_matrix_UB_33      0.0478602000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.091
_diffrn_reflns_theta_min         3.533
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0390
_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)+(0.0380P)²+2.3366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6403
_reflns_number_total             7806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04091g2.cif
_cod_data_source_block           MesDACCuCarbiPr
_cod_database_code               7132126
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20N2B10Cu1O2
_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   0.858
_shelx_estimated_absorpt_t_min   0.776
_diffrn_oxdiff_digest_frames
;
0123de8ab1bcb627e81def561992c3a2b100028f513
;
_diffrn_oxdiff_digest_hkl
;
011bdf9832ced2b4cb0ca4d47cc335608f29f2
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C16(H16), C23(H23)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C4(H4A,H4B,
 H4C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C19(H19A,
 H19B,H19C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C)
2.d Boron cage BH refined with riding coordinates:
 B6(H6), B11(H11), B12(H12), B7(H7), B9(H9), B10(H10), B5(H5), B8(H8), B3(H3A),
  B4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.42696(2) 0.61510(2) 0.58689(2) 0.01533(7) Uani 1 1 d . . . . .
O1 O 0.04804(13) 0.54637(5) 0.74874(12) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.22785(14) 0.57109(6) 0.68554(13) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.41745(14) 0.55045(6) 1.00479(12) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.40906(14) 0.57644(6) 0.81520(13) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.34830(17) 0.58464(7) 0.70664(16) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.55634(18) 0.63996(8) 0.89814(15) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.16614(16) 0.58358(7) 0.56908(16) 0.0162(4) Uani 1 1 d . . . . .
C17 C 0.62923(18) 0.56580(7) 0.80148(16) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.53554(17) 0.59479(7) 0.83868(16) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.15852(18) 0.54973(7) 0.76960(17) 0.0186(4) Uani 1 1 d . . . . .
C22 C 0.13034(17) 0.63294(7) 0.54548(17) 0.0186(4) Uani 1 1 d . . . . .
C27 C 0.15177(16) 0.54608(7) 0.48427(16) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.60305(19) 0.51687(8) 0.73859(17) 0.0220(4) Uani 1 1 d . . . . .
H20A H 0.560111 0.494452 0.787401 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.680929 0.501494 0.723499 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.551052 0.522803 0.663904 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.67789(19) 0.65656(8) 0.91980(16) 0.0207(4) Uani 1 1 d . . . . .
H14 H 0.695185 0.687016 0.961168 0.025 Uiso 1 1 calc R . . . .
C1 C 0.51546(17) 0.64364(7) 0.46893(16) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.07482(17) 0.60915(7) 0.34123(17) 0.0184(4) Uani 1 1 d . . . . .
C26 C 0.10535(17) 0.55997(7) 0.37009(17) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.094384 0.535109 0.310602 0.022 Uiso 1 1 calc R . . . .
C8 C 0.23270(18) 0.52947(7) 0.87992(17) 0.0194(4) Uani 1 1 d . . . . .
C16 C 0.74923(18) 0.58468(7) 0.82369(16) 0.0186(4) Uani 1 1 d . . . . .
H16 H 0.815123 0.566252 0.797939 0.022 Uiso 1 1 calc R . . . .
C2 C 0.60964(17) 0.69239(7) 0.50595(16) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.61163(18) 0.71072(8) 0.63392(17) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.618202 0.680247 0.684780 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1857(2) 0.49254(7) 0.51282(18) 0.0236(4) Uani 1 1 d . . . . .
H30A H 0.275158 0.489912 0.534272 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.160271 0.471533 0.444093 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.143683 0.481316 0.578674 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.1385(2) 0.67229(8) 0.64010(19) 0.0265(5) Uani 1 1 d . . . . .
H28A H 0.091945 0.661286 0.703040 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.103694 0.703715 0.606839 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.225082 0.677435 0.671932 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.4946(2) 0.73799(8) 0.65709(18) 0.0264(5) Uani 1 1 d . . . . .
H4A H 0.485662 0.768691 0.610235 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.500053 0.746448 0.740607 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.422999 0.716359 0.635328 0.040 Uiso 1 1 calc GR . . . .
C29 C 0.0314(2) 0.62370(8) 0.21572(18) 0.0245(4) Uani 1 1 d . . . . .
H29A H 0.095598 0.643420 0.184651 0.037 Uiso 1 1 calc GR . . . .
H29B H -0.044141 0.643656 0.212904 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.014613 0.593476 0.168163 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.35892(18) 0.55276(7) 0.90963(17) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.77486(18) 0.62958(8) 0.88228(17) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.45203(19) 0.67020(8) 0.93682(18) 0.0238(4) Uani 1 1 d . . . . .
H18A H 0.388162 0.675318 0.869915 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.483484 0.702679 0.966610 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.416702 0.652226 0.999040 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.08551(18) 0.64496(8) 0.42973(17) 0.0209(4) Uani 1 1 d . . . . .
H23 H 0.061696 0.678439 0.410886 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2577(2) 0.47364(8) 0.8557(2) 0.0314(5) Uani 1 1 d . . . . .
H10A H 0.179009 0.456168 0.835467 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.302838 0.458457 0.926084 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.306927 0.470981 0.790372 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.90510(19) 0.64961(9) 0.90227(19) 0.0271(5) Uani 1 1 d . . . . .
H19A H 0.908874 0.681660 0.861545 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.961125 0.625727 0.871680 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.929802 0.654428 0.986552 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.1593(2) 0.53529(10) 0.98435(19) 0.0336(5) Uani 1 1 d . . . . .
H11A H 0.150436 0.570877 1.001759 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.203118 0.518434 1.053108 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.077438 0.520281 0.964965 0.050 Uiso 1 1 calc GR . . . .
B6 B 0.4783(2) 0.70131(8) 0.40814(19) 0.0176(4) Uani 1 1 d . . . . .
H6 H 0.396288 0.723388 0.427805 0.021 Uiso 1 1 calc R . . . .
B11 B 0.6211(2) 0.73044(9) 0.3886(2) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.633531 0.771948 0.395346 0.024 Uiso 1 1 calc R . . . .
B12 B 0.6928(2) 0.69317(9) 0.2871(2) 0.0216(5) Uani 1 1 d . . . . .
H12 H 0.752578 0.709994 0.225081 0.026 Uiso 1 1 calc R . . . .
B7 B 0.7422(2) 0.68851(9) 0.4397(2) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.834856 0.702360 0.479404 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7245(2) 0.74277(10) 0.6737(2) 0.0356(6) Uani 1 1 d . . . . .
H5A H 0.799511 0.723196 0.668867 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.722149 0.753552 0.754904 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.724391 0.772185 0.622776 0.053 Uiso 1 1 calc GR . . . .
B9 B 0.5942(2) 0.64152(9) 0.2458(2) 0.0208(5) Uani 1 1 d . . . . .
H9 H 0.589217 0.624184 0.156522 0.025 Uiso 1 1 calc R . . . .
B10 B 0.5295(2) 0.70145(9) 0.26785(19) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.481575 0.723888 0.193259 0.024 Uiso 1 1 calc R . . . .
B5 B 0.4622(2) 0.64683(9) 0.32126(18) 0.0184(4) Uani 1 1 d . . . . .
H5 H 0.369476 0.632755 0.282264 0.022 Uiso 1 1 calc R . . . .
B8 B 0.7257(2) 0.63348(9) 0.3536(2) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.807328 0.610669 0.335950 0.024 Uiso 1 1 calc R . . . .
B3 B 0.6733(2) 0.63451(8) 0.49322(19) 0.0171(4) Uani 1 1 d . . . . .
H3A H 0.719807 0.612640 0.569458 0.021 Uiso 1 1 calc R . . . .
B4 B 0.5824(2) 0.60558(8) 0.37423(19) 0.0176(4) Uani 1 1 d . . . . .
H4 H 0.568890 0.564080 0.370546 0.021 Uiso 1 1 calc R . . . .
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'
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'
O O 0.0106 0.0060 '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
C6 Cu1 C1 176.51(8) . . ?
C6 N1 C21 115.34(15) . . ?
C6 N1 C7 125.07(16) . . ?
C7 N1 C21 119.42(15) . . ?
C6 N2 C12 117.28(15) . . ?
C6 N2 C9 125.60(16) . . ?
C9 N2 C12 117.09(15) . . ?
N1 C6 Cu1 120.24(13) . . ?
N2 C6 Cu1 121.54(13) . . ?
N2 C6 N1 118.21(16) . . ?
C12 C13 C14 117.20(18) . . ?
C12 C13 C18 121.79(18) . . ?
C14 C13 C18 121.00(18) . . ?
C22 C21 N1 118.77(17) . . ?
C27 C21 N1 118.31(17) . . ?
C27 C21 C22 122.82(17) . . ?
C12 C17 C20 121.93(17) . . ?
C12 C17 C16 116.81(18) . . ?
C16 C17 C20 121.25(18) . . ?
C13 C12 N2 118.34(17) . . ?
C13 C12 C17 123.55(18) . . ?
C17 C12 N2 118.11(17) . . ?
O1 C7 N1 120.15(18) . . ?
O1 C7 C8 123.81(17) . . ?
N1 C7 C8 115.94(16) . . ?
C21 C22 C28 122.11(18) . . ?
C21 C22 C23 117.36(18) . . ?
C23 C22 C28 120.52(18) . . ?
C21 C27 C26 117.44(18) . . ?
C21 C27 C30 122.01(17) . . ?
C26 C27 C30 120.56(17) . . ?
C13 C14 C15 121.63(19) . . ?
C2 C1 Cu1 118.46(12) . . ?
C2 C1 B6 60.84(12) . . ?
C2 C1 B5 109.26(14) . . ?
C2 C1 B3 60.20(12) . . ?
C2 C1 B4 108.88(14) . . ?
B6 C1 Cu1 121.95(12) . . ?
B6 C1 B5 61.55(12) . . ?
B6 C1 B3 111.79(14) . . ?
B5 C1 Cu1 125.21(13) . . ?
B5 C1 B3 111.79(14) . . ?
B3 C1 Cu1 114.27(12) . . ?
B4 C1 Cu1 120.23(13) . . ?
B4 C1 B6 111.81(14) . . ?
B4 C1 B5 61.61(12) . . ?
B4 C1 B3 61.52(12) . . ?
C26 C24 C29 120.63(18) . . ?
C26 C24 C23 118.89(18) . . ?
C23 C24 C29 120.49(18) . . ?
C24 C26 C27 121.67(18) . . ?
C7 C8 C10 106.41(16) . . ?
C7 C8 C11 109.91(17) . . ?
C9 C8 C7 114.67(16) . . ?
C9 C8 C10 105.15(16) . . ?
C9 C8 C11 109.51(17) . . ?
C11 C8 C10 111.07(18) . . ?
C15 C16 C17 121.89(18) . . ?
C1 C2 B6 60.68(12) . . ?
C1 C2 B11 111.49(14) . . ?
C1 C2 B7 111.29(15) . . ?
C1 C2 B3 61.27(12) . . ?
C3 C2 C1 114.87(15) . . ?
C3 C2 B6 119.09(15) . . ?
C3 C2 B11 124.59(16) . . ?
C3 C2 B7 121.84(16) . . ?
C3 C2 B3 114.26(15) . . ?
B11 C2 B6 62.64(12) . . ?
B11 C2 B7 62.44(12) . . ?
B11 C2 B3 113.66(15) . . ?
B7 C2 B6 113.41(15) . . ?
B3 C2 B6 112.55(15) . . ?
B3 C2 B7 62.23(12) . . ?
C4 C3 C2 113.97(16) . . ?
C5 C3 C2 112.13(17) . . ?
C5 C3 C4 110.06(18) . . ?
O2 C9 N2 120.41(18) . . ?
O2 C9 C8 123.49(17) . . ?
N2 C9 C8 116.04(16) . . ?
C14 C15 C19 120.49(19) . . ?
C16 C15 C14 118.89(18) . . ?
C16 C15 C19 120.60(19) . . ?
C24 C23 C22 121.66(18) . . ?
C1 B6 C2 58.48(11) . . ?
C1 B6 B11 106.14(15) . . ?
C1 B6 B10 106.61(15) . . ?
C1 B6 B5 59.33(12) . . ?
C2 B6 B11 58.20(12) . . ?
C2 B6 B10 105.14(15) . . ?
C2 B6 B5 105.66(15) . . ?
B10 B6 B11 60.21(13) . . ?
B5 B6 B11 108.47(16) . . ?
B5 B6 B10 60.47(13) . . ?
C2 B11 B6 59.16(12) . . ?
C2 B11 B12 105.31(15) . . ?
C2 B11 B7 59.23(12) . . ?
C2 B11 B10 105.38(15) . . ?
B6 B11 B12 107.49(16) . . ?
B7 B11 B6 108.01(16) . . ?
B7 B11 B12 59.58(13) . . ?
B7 B11 B10 107.67(16) . . ?
B10 B11 B6 59.57(12) . . ?
B10 B11 B12 59.95(13) . . ?
B7 B12 B11 59.88(13) . . ?
B7 B12 B9 107.92(15) . . ?
B7 B12 B10 107.83(15) . . ?
B7 B12 B8 59.65(13) . . ?
B9 B12 B11 107.86(15) . . ?
B9 B12 B10 60.07(13) . . ?
B9 B12 B8 60.15(13) . . ?
B10 B12 B11 59.85(13) . . ?
B10 B12 B8 107.94(16) . . ?
B8 B12 B11 107.51(15) . . ?
C2 B7 B11 58.34(12) . . ?
C2 B7 B12 105.37(15) . . ?
C2 B7 B8 105.39(15) . . ?
C2 B7 B3 58.59(12) . . ?
B12 B7 B11 60.54(13) . . ?
B12 B7 B3 108.11(16) . . ?
B8 B7 B11 108.78(16) . . ?
B8 B7 B12 60.61(13) . . ?
B8 B7 B3 59.92(13) . . ?
B3 B7 B11 107.33(15) . . ?
B12 B9 B10 60.10(13) . . ?
B12 B9 B5 107.96(16) . . ?
B12 B9 B8 60.14(13) . . ?
B12 B9 B4 107.65(16) . . ?
B10 B9 B8 107.96(16) . . ?
B5 B9 B10 59.90(13) . . ?
B5 B9 B8 107.56(15) . . ?
B4 B9 B10 107.22(15) . . ?
B4 B9 B5 59.39(12) . . ?
B4 B9 B8 59.78(12) . . ?
B6 B10 B11 60.22(12) . . ?
B6 B10 B12 108.21(16) . . ?
B6 B10 B9 107.69(15) . . ?
B6 B10 B5 59.53(12) . . ?
B11 B10 B12 60.20(13) . . ?
B11 B10 B9 107.94(16) . . ?
B9 B10 B12 59.83(13) . . ?
B5 B10 B11 107.74(15) . . ?
B5 B10 B12 107.78(16) . . ?
B5 B10 B9 59.95(13) . . ?
C1 B5 B6 59.13(12) . . ?
C1 B5 B9 106.38(15) . . ?
C1 B5 B10 106.09(15) . . ?
C1 B5 B4 59.05(12) . . ?
B6 B5 B9 108.22(16) . . ?
B6 B5 B10 60.00(12) . . ?
B6 B5 B4 107.78(15) . . ?
B10 B5 B9 60.15(13) . . ?
B4 B5 B9 60.30(12) . . ?
B4 B5 B10 108.13(16) . . ?
B12 B8 B9 59.71(13) . . ?
B7 B8 B12 59.74(13) . . ?
B7 B8 B9 107.64(16) . . ?
B7 B8 B3 60.16(13) . . ?
B7 B8 B4 107.68(15) . . ?
B3 B8 B12 107.61(16) . . ?
B3 B8 B9 107.61(15) . . ?
B3 B8 B4 59.63(12) . . ?
B4 B8 B12 107.41(16) . . ?
B4 B8 B9 59.91(12) . . ?
C1 B3 B7 106.67(15) . . ?
C1 B3 B8 106.62(15) . . ?
C1 B3 B4 58.95(12) . . ?
C2 B3 C1 58.54(11) . . ?
C2 B3 B7 59.18(12) . . ?
C2 B3 B8 105.84(15) . . ?
C2 B3 B4 105.54(15) . . ?
B8 B3 B7 59.92(13) . . ?
B4 B3 B7 108.09(15) . . ?
B4 B3 B8 60.39(13) . . ?
C1 B4 B9 106.62(15) . . ?
C1 B4 B5 59.34(12) . . ?
C1 B4 B8 106.74(15) . . ?
C1 B4 B3 59.53(12) . . ?
B5 B4 B9 60.32(12) . . ?
B5 B4 B8 108.74(16) . . ?
B5 B4 B3 108.35(16) . . ?
B8 B4 B9 60.32(13) . . ?
B3 B4 B9 108.21(16) . . ?
B3 B4 B8 59.98(13) . . ?
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
Cu1 C6 1.8954(18) . ?
Cu1 C1 1.9194(18) . ?
O1 C7 1.204(2) . ?
N1 C6 1.357(2) . ?
N1 C21 1.458(2) . ?
N1 C7 1.420(2) . ?
O2 C9 1.196(2) . ?
N2 C6 1.354(2) . ?
N2 C12 1.459(2) . ?
N2 C9 1.424(2) . ?
C13 C12 1.392(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.509(3) . ?
C21 C22 1.394(3) . ?
C21 C27 1.393(3) . ?
C17 C12 1.394(3) . ?
C17 C20 1.505(3) . ?
C17 C16 1.398(3) . ?
C7 C8 1.515(3) . ?
C22 C28 1.507(3) . ?
C22 C23 1.395(3) . ?
C27 C26 1.395(3) . ?
C27 C30 1.505(3) . ?
C14 C15 1.394(3) . ?
C1 C2 1.682(3) . ?
C1 B6 1.720(3) . ?
C1 B5 1.724(3) . ?
C1 B3 1.729(3) . ?
C1 B4 1.719(3) . ?
C24 C26 1.387(3) . ?
C24 C29 1.510(3) . ?
C24 C23 1.391(3) . ?
C8 C9 1.512(3) . ?
C8 C10 1.550(3) . ?
C8 C11 1.533(3) . ?
C16 C15 1.388(3) . ?
C2 C3 1.547(3) . ?
C2 B6 1.723(3) . ?
C2 B11 1.706(3) . ?
C2 B7 1.722(3) . ?
C2 B3 1.711(3) . ?
C3 C4 1.524(3) . ?
C3 C5 1.524(3) . ?
C15 C19 1.510(3) . ?
B6 B11 1.782(3) . ?
B6 B10 1.771(3) . ?
B6 B5 1.762(3) . ?
B11 B12 1.788(3) . ?
B11 B7 1.777(3) . ?
B11 B10 1.782(3) . ?
B12 B7 1.771(3) . ?
B12 B9 1.779(3) . ?
B12 B10 1.784(3) . ?
B12 B8 1.787(3) . ?
B7 B8 1.770(3) . ?
B7 B3 1.774(3) . ?
B9 B10 1.783(3) . ?
B9 B5 1.780(3) . ?
B9 B8 1.787(3) . ?
B9 B4 1.779(3) . ?
B10 B5 1.779(3) . ?
B5 B4 1.763(3) . ?
B8 B3 1.770(3) . ?
B8 B4 1.777(3) . ?
B3 B4 1.764(3) . ?
