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#$Date: 2022-03-29 10:11:54 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104906.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_8104906
loop_
_publ_author_name
'Fujisawa, Kiyoshi'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Crystal structure and spectroscopic properties of
 chlorido{hydridotris[3-,5-dimethylpyrazol-1-yl-\kN
 3]borato}(3-,5-dimethylpyrazol-1-yl-\kN)copper(II), C20H30BClCuN8
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              147
_journal_page_last               150
_journal_paper_doi               10.1515/ncrs-2020-0412
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C20 H30 B Cl Cu N8'
_chemical_formula_sum            'C20 H30 B Cl Cu N8'
_chemical_formula_weight         492.32
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.2680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1345(7)
_cell_length_b                   7.8207(2)
_cell_length_c                   19.0213(8)
_cell_measurement_reflns_used    303
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2420.46(16)
_computing_cell_refinement       'CrystalClear-SM Expert [2]'
_computing_data_collection       'CrystalClear-SM Expert [2]'
_computing_data_reduction        'CrystalClear-SM Expert [2]'
_computing_molecular_graphics    'ORTEP-3 for Windows [5]'
_computing_publication_material  'SHELXL-2018/3 [4]'
_computing_structure_refinement  'SHELXL-2018/3 [4]'
_computing_structure_solution    'SIR2008 [3]'
_diffrn_ambient_temperature      184(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18647
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.242
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB [1]'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0322
_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)+(0.0447P)²+1.6432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5223
_reflns_number_total             5501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0412_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104906
_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   0.782
_shelx_estimated_absorpt_t_max   0.950
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
Cu Cu 0.26204(2) 0.12884(2) 0.19167(2) 0.01650(7) Uani 1 1 d . . . . .
Cl Cl 0.23805(3) -0.01354(6) 0.28935(3) 0.03204(12) Uani 1 1 d . . . . .
N11 N 0.37327(8) 0.02157(17) 0.20311(8) 0.0185(3) Uani 1 1 d . . . . .
N12 N 0.39609(8) 0.02229(17) 0.13957(8) 0.0185(3) Uani 1 1 d . . . . .
N21 N 0.21502(8) -0.00725(18) 0.08711(8) 0.0194(3) Uani 1 1 d . . . . .
N22 N 0.25958(9) 0.01586(17) 0.03908(8) 0.0193(3) Uani 1 1 d . . . . .
N31 N 0.30330(9) 0.33060(18) 0.14730(8) 0.0191(3) Uani 1 1 d . . . . .
N32 N 0.32879(8) 0.29815(18) 0.08695(8) 0.0188(3) Uani 1 1 d . . . . .
N41 N 0.15275(9) 0.25600(18) 0.17602(8) 0.0221(3) Uani 1 1 d . . . . .
N42 N 0.12066(10) 0.2654(2) 0.23280(9) 0.0273(3) Uani 1 1 d D . . . .
H42N H 0.1445(13) 0.203(3) 0.2717(9) 0.033 Uiso 1 1 d D U . . .
C11 C 0.43654(12) -0.0759(3) 0.33436(11) 0.0339(4) Uani 1 1 d . . . . .
H11A H 0.423730 0.033881 0.353069 0.051 Uiso 1 1 calc R U . . .
H11B H 0.491504 -0.113169 0.364326 0.051 Uiso 1 1 calc R U . . .
H11C H 0.395926 -0.161461 0.337332 0.051 Uiso 1 1 calc R U . . .
C12 C 0.43421(10) -0.0558(2) 0.25567(10) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.49568(11) -0.1068(2) 0.22598(11) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.545249 -0.165018 0.251111 0.032 Uiso 1 1 calc R U . . .
C14 C 0.46997(10) -0.0560(2) 0.15341(10) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.51228(13) -0.0791(3) 0.09596(12) 0.0361(5) Uani 1 1 d . . . . .
H15A H 0.477457 -0.147612 0.054939 0.054 Uiso 1 1 calc R U . . .
H15B H 0.564828 -0.137743 0.118032 0.054 Uiso 1 1 calc R U . . .
H15C H 0.522216 0.033035 0.077374 0.054 Uiso 1 1 calc R U . . .
C21 C 0.08398(13) -0.1345(3) 0.08674(13) 0.0352(5) Uani 1 1 d . . . . .
H21A H 0.107531 -0.116502 0.140223 0.053 Uiso 1 1 calc R U . . .
H21B H 0.067897 -0.254652 0.077043 0.053 Uiso 1 1 calc R U . . .
H21C H 0.035546 -0.061417 0.067228 0.053 Uiso 1 1 calc R U . . .
C22 C 0.14649(11) -0.0904(2) 0.04968(10) 0.0246(3) Uani 1 1 d . . . . .
C23 C 0.14640(13) -0.1214(3) -0.02276(11) 0.0325(4) Uani 1 1 d . . . . .
H23 H 0.104976 -0.178056 -0.060836 0.039 Uiso 1 1 calc R U . . .
C24 C 0.21882(12) -0.0527(2) -0.02769(10) 0.0278(4) Uani 1 1 d . . . . .
C25 C 0.25174(16) -0.0501(4) -0.09226(12) 0.0451(6) Uani 1 1 d . . . . .
H25A H 0.255806 0.068475 -0.107451 0.068 Uiso 1 1 calc R U . . .
H25B H 0.214560 -0.113889 -0.133648 0.068 Uiso 1 1 calc R U . . .
H25C H 0.306310 -0.103057 -0.077757 0.068 Uiso 1 1 calc R U . . .
C31 C 0.27966(14) 0.5805(3) 0.21757(13) 0.0364(5) Uani 1 1 d . . . . .
H31A H 0.220371 0.602436 0.201885 0.055 Uiso 1 1 calc R U . . .
H31B H 0.309425 0.688642 0.231413 0.055 Uiso 1 1 calc R U . . .
H31C H 0.294377 0.503118 0.260244 0.055 Uiso 1 1 calc R U . . .
C32 C 0.30219(11) 0.5004(2) 0.15545(10) 0.0232(3) Uani 1 1 d . . . . .
C33 C 0.32633(12) 0.5789(2) 0.09957(11) 0.0282(4) Uani 1 1 d . . . . .
H33 H 0.330712 0.698151 0.092141 0.034 Uiso 1 1 calc R U . . .
C34 C 0.34252(11) 0.4483(2) 0.05736(10) 0.0241(3) Uani 1 1 d . . . . .
C35 C 0.37099(14) 0.4584(3) -0.00928(12) 0.0358(4) Uani 1 1 d . . . . .
H35A H 0.423883 0.399517 0.000987 0.054 Uiso 1 1 calc R U . . .
H35B H 0.377389 0.578533 -0.021043 0.054 Uiso 1 1 calc R U . . .
H35C H 0.330362 0.403687 -0.051417 0.054 Uiso 1 1 calc R U . . .
C41 C 0.11463(13) 0.3682(3) 0.04744(11) 0.0332(4) Uani 1 1 d . . . . .
H41A H 0.147908 0.470950 0.049066 0.050 Uiso 1 1 calc R U . . .
H41B H 0.061519 0.381148 0.008724 0.050 Uiso 1 1 calc R U . . .
H41C H 0.143411 0.268385 0.036519 0.050 Uiso 1 1 calc R U . . .
C42 C 0.10100(11) 0.3442(2) 0.12042(11) 0.0259(4) Uani 1 1 d . . . . .
C43 C 0.03564(12) 0.4065(3) 0.14299(14) 0.0356(5) Uani 1 1 d . . . . .
H43 H -0.009678 0.472329 0.114116 0.043 Uiso 1 1 calc R U . . .
C44 C 0.04986(13) 0.3539(3) 0.21465(14) 0.0357(5) Uani 1 1 d . . . . .
C45 C 0.00349(18) 0.3768(3) 0.26903(19) 0.0577(8) Uani 1 1 d . . . . .
H45A H 0.011081 0.275640 0.300867 0.087 Uiso 1 1 calc R U . . .
H45B H -0.055094 0.391742 0.242239 0.087 Uiso 1 1 calc R U . . .
H45C H 0.024191 0.478073 0.299539 0.087 Uiso 1 1 calc R U . . .
B1 B 0.34288(12) 0.1108(2) 0.06774(10) 0.0187(3) Uani 1 1 d . . . . .
H1 H 0.371706 0.107742 0.029464 0.022 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N31 Cu N11 85.86(6) . .
N31 Cu N41 89.07(6) . .
N11 Cu N41 174.93(6) . .
N31 Cu N21 94.48(5) . .
N11 Cu N21 87.83(5) . .
N41 Cu N21 92.56(6) . .
N31 Cu Cl 152.45(4) . .
N11 Cu Cl 96.45(4) . .
N41 Cu Cl 88.05(4) . .
N21 Cu Cl 113.02(4) . .
C12 N11 N12 106.61(13) . .
C12 N11 Cu 138.68(12) . .
N12 N11 Cu 114.70(10) . .
C14 N12 N11 109.35(14) . .
C14 N12 B1 128.98(14) . .
N11 N12 B1 121.60(13) . .
C22 N21 N22 106.77(14) . .
C22 N21 Cu 137.49(12) . .
N22 N21 Cu 114.82(10) . .
C24 N22 N21 109.93(14) . .
C24 N22 B1 131.89(15) . .
N21 N22 B1 118.18(13) . .
C32 N31 N32 107.46(14) . .
C32 N31 Cu 135.05(12) . .
N32 N31 Cu 116.72(10) . .
C34 N32 N31 109.21(14) . .
C34 N32 B1 131.52(14) . .
N31 N32 B1 119.09(13) . .
C42 N41 N42 105.48(14) . .
C42 N41 Cu 135.28(13) . .
N42 N41 Cu 119.20(11) . .
C44 N42 N41 112.41(17) . .
C44 N42 H42N 130.4(16) . .
N41 N42 H42N 116.5(15) . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N11 C12 C13 109.64(16) . .
N11 C12 C11 124.35(16) . .
C13 C12 C11 125.96(16) . .
C14 C13 C12 106.18(15) . .
C14 C13 H13 126.9 . .
C12 C13 H13 126.9 . .
N12 C14 C13 108.21(16) . .
N12 C14 C15 123.25(17) . .
C13 C14 C15 128.54(17) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N21 C22 C23 109.81(16) . .
N21 C22 C21 120.06(17) . .
C23 C22 C21 130.13(17) . .
C24 C23 C22 106.00(16) . .
C24 C23 H23 127.0 . .
C22 C23 H23 127.0 . .
N22 C24 C23 107.48(16) . .
N22 C24 C25 123.07(18) . .
C23 C24 C25 129.45(18) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N31 C32 C33 109.23(16) . .
N31 C32 C31 121.71(17) . .
C33 C32 C31 129.04(17) . .
C34 C33 C32 106.20(15) . .
C34 C33 H33 126.9 . .
C32 C33 H33 126.9 . .
N32 C34 C33 107.88(16) . .
N32 C34 C35 122.87(17) . .
C33 C34 C35 129.24(17) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N41 C42 C43 109.32(17) . .
N41 C42 C41 122.85(16) . .
C43 C42 C41 127.83(18) . .
C44 C43 C42 106.83(17) . .
C44 C43 H43 126.6 . .
C42 C43 H43 126.6 . .
N42 C44 C43 105.94(18) . .
N42 C44 C45 121.0(2) . .
C43 C44 C45 133.1(2) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N32 B1 N12 107.89(13) . .
N32 B1 N22 110.01(13) . .
N12 B1 N22 108.62(13) . .
N32 B1 H1 110.1 . .
N12 B1 H1 110.1 . .
N22 B1 H1 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N31 2.0189(14) .
Cu N11 2.0305(14) .
Cu N41 2.0579(14) .
Cu N21 2.1756(14) .
Cu Cl 2.3107(5) .
N11 C12 1.342(2) .
N11 N12 1.3821(19) .
N12 C14 1.356(2) .
N12 B1 1.548(2) .
N21 C22 1.336(2) .
N21 N22 1.3739(19) .
N22 C24 1.354(2) .
N22 B1 1.548(2) .
N31 C32 1.338(2) .
N31 N32 1.3738(19) .
N32 C34 1.355(2) .
N32 B1 1.547(2) .
N41 C42 1.339(2) .
N41 N42 1.359(2) .
N42 C44 1.344(2) .
N42 H42N 0.872(10) .
C11 C12 1.493(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.400(3) .
C13 C14 1.370(3) .
C13 H13 0.9500 .
C14 C15 1.500(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 C22 1.496(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.399(3) .
C23 C24 1.382(3) .
C23 H23 0.9500 .
C24 C25 1.504(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 C32 1.491(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.398(3) .
C33 C34 1.380(3) .
C33 H33 0.9500 .
C34 C35 1.496(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 C42 1.490(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.406(3) .
C43 C44 1.370(3) .
C43 H43 0.9500 .
C44 C45 1.500(3) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
B1 H1 1.0000 .
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
C12 N11 N12 C14 0.70(18) . . . .
Cu N11 N12 C14 -178.49(11) . . . .
C12 N11 N12 B1 -176.49(14) . . . .
Cu N11 N12 B1 4.32(18) . . . .
C22 N21 N22 C24 -0.03(19) . . . .
Cu N21 N22 C24 -171.01(12) . . . .
C22 N21 N22 B1 179.70(14) . . . .
Cu N21 N22 B1 8.72(17) . . . .
C32 N31 N32 C34 -0.69(18) . . . .
Cu N31 N32 C34 170.82(11) . . . .
C32 N31 N32 B1 175.04(14) . . . .
Cu N31 N32 B1 -13.45(18) . . . .
C42 N41 N42 C44 1.1(2) . . . .
Cu N41 N42 C44 179.25(13) . . . .
N12 N11 C12 C13 -0.75(19) . . . .
Cu N11 C12 C13 178.13(13) . . . .
N12 N11 C12 C11 176.71(17) . . . .
Cu N11 C12 C11 -4.4(3) . . . .
N11 C12 C13 C14 0.5(2) . . . .
C11 C12 C13 C14 -176.88(18) . . . .
N11 N12 C14 C13 -0.37(19) . . . .
B1 N12 C14 C13 176.55(16) . . . .
N11 N12 C14 C15 179.28(17) . . . .
B1 N12 C14 C15 -3.8(3) . . . .
C12 C13 C14 N12 -0.1(2) . . . .
C12 C13 C14 C15 -179.72(19) . . . .
N22 N21 C22 C23 0.0(2) . . . .
Cu N21 C22 C23 167.82(14) . . . .
N22 N21 C22 C21 -179.63(16) . . . .
Cu N21 C22 C21 -11.8(3) . . . .
N21 C22 C23 C24 0.1(2) . . . .
C21 C22 C23 C24 179.6(2) . . . .
N21 N22 C24 C23 0.1(2) . . . .
B1 N22 C24 C23 -179.61(17) . . . .
N21 N22 C24 C25 -179.39(19) . . . .
B1 N22 C24 C25 0.9(3) . . . .
C22 C23 C24 N22 -0.1(2) . . . .
C22 C23 C24 C25 179.3(2) . . . .
N32 N31 C32 C33 0.6(2) . . . .
Cu N31 C32 C33 -168.64(13) . . . .
N32 N31 C32 C31 -178.10(17) . . . .
Cu N31 C32 C31 12.7(3) . . . .
N31 C32 C33 C34 -0.3(2) . . . .
C31 C32 C33 C34 178.28(19) . . . .
N31 N32 C34 C33 0.51(19) . . . .
B1 N32 C34 C33 -174.51(17) . . . .
N31 N32 C34 C35 -179.99(17) . . . .
B1 N32 C34 C35 5.0(3) . . . .
C32 C33 C34 N32 -0.1(2) . . . .
C32 C33 C34 C35 -179.60(19) . . . .
N42 N41 C42 C43 -0.9(2) . . . .
Cu N41 C42 C43 -178.65(14) . . . .
N42 N41 C42 C41 178.88(17) . . . .
Cu N41 C42 C41 1.1(3) . . . .
N41 C42 C43 C44 0.5(2) . . . .
C41 C42 C43 C44 -179.3(2) . . . .
N41 N42 C44 C43 -0.8(2) . . . .
N41 N42 C44 C45 178.9(2) . . . .
C42 C43 C44 N42 0.2(2) . . . .
C42 C43 C44 C45 -179.4(3) . . . .
C34 N32 B1 N12 126.10(18) . . . .
N31 N32 B1 N12 -48.52(18) . . . .
C34 N32 B1 N22 -115.56(18) . . . .
N31 N32 B1 N22 69.82(18) . . . .
C14 N12 B1 N32 -122.16(17) . . . .
N11 N12 B1 N32 54.43(18) . . . .
C14 N12 B1 N22 118.62(18) . . . .
N11 N12 B1 N22 -64.80(18) . . . .
C24 N22 B1 N32 114.98(19) . . . .
N21 N22 B1 N32 -64.67(18) . . . .
C24 N22 B1 N12 -127.13(19) . . . .
N21 N22 B1 N12 53.22(18) . . . .
