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#$Date: 2022-03-28 12:33:26 +0300 (Mon, 28 Mar 2022) $
#$Revision: 274042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104903.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_8104903
loop_
_publ_author_name
'Fujisawa, Kiyoshi'
'Shimizu, Masaya'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Crystal structure of
 chlorido{hydridotris[3-phenyl-5-methylpyrazol-1-yl-\kN
 3]borato}copper(II), C30H28BClCuN6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               138
_journal_paper_doi               10.1515/ncrs-2020-0410
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C30 H28 B Cl Cu N6'
_chemical_formula_sum            'C30 H28 B Cl Cu N6'
_chemical_formula_weight         582.38
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.7850(10)
_cell_angle_beta                 116.664(3)
_cell_angle_gamma                97.5130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.549(3)
_cell_length_b                   12.321(3)
_cell_length_c                   12.348(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1361.3(7)
_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      197(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11245
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.254
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB [1]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       slab
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0440
_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)+(0.0486P)²+0.2209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4903
_reflns_number_total             6149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0410_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8104903
_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   0.835
_shelx_estimated_absorpt_t_max   0.955
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.82167(3) 0.24667(3) 0.61708(3) 0.02796(10) Uani 1 1 d . . . . .
Cl1 Cl 0.68003(7) 0.19846(7) 0.67373(7) 0.04129(18) Uani 1 1 d . . . . .
N11 N 0.8585(2) 0.25491(19) 0.4816(2) 0.0284(4) Uani 1 1 d . . . . .
N12 N 0.9911(2) 0.32572(19) 0.5349(2) 0.0289(5) Uani 1 1 d . . . . .
N21 N 0.9821(2) 0.1791(2) 0.6851(2) 0.0297(5) Uani 1 1 d . . . . .
N22 N 1.0988(2) 0.24965(19) 0.7027(2) 0.0297(5) Uani 1 1 d . . . . .
N31 N 0.92672(19) 0.43375(19) 0.7398(2) 0.0281(4) Uani 1 1 d . . . . .
N32 N 1.0636(2) 0.45820(19) 0.7810(2) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.7821(2) 0.2237(2) 0.3469(2) 0.0274(5) Uani 1 1 d . . . . .
C12 C 0.8682(3) 0.2763(2) 0.3141(3) 0.0314(6) Uani 1 1 d . . . . .
H12 H 0.841817 0.269743 0.226487 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9983(3) 0.3391(2) 0.4332(3) 0.0299(5) Uani 1 1 d . . . . .
C14 C 0.6342(2) 0.1456(2) 0.2596(2) 0.0278(5) Uani 1 1 d . . . . .
C15 C 0.5436(3) 0.1558(3) 0.1458(3) 0.0384(6) Uani 1 1 d . . . . .
H15 H 0.577374 0.214502 0.124564 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4044(3) 0.0811(3) 0.0631(3) 0.0462(7) Uani 1 1 d . . . . .
H16 H 0.343603 0.088487 -0.014804 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3535(3) -0.0034(3) 0.0928(3) 0.0434(7) Uani 1 1 d . . . . .
H17 H 0.257771 -0.054016 0.035956 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4415(3) -0.0146(3) 0.2048(3) 0.0404(7) Uani 1 1 d . . . . .
H18 H 0.406435 -0.072940 0.225727 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5807(3) 0.0584(2) 0.2872(3) 0.0354(6) Uani 1 1 d . . . . .
H19 H 0.640878 0.049079 0.363809 0.043 Uiso 1 1 calc R U . . .
C20 C 1.1312(3) 0.4105(3) 0.4588(3) 0.0389(6) Uani 1 1 d . . . . .
H20A H 1.165795 0.497345 0.531047 0.058 Uiso 1 1 calc R U . . .
H20B H 1.114794 0.408978 0.373106 0.058 Uiso 1 1 calc R U . . .
H20C H 1.199976 0.371937 0.488945 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0096(3) 0.0827(2) 0.7032(3) 0.0313(5) Uani 1 1 d . . . . .
C22 C 1.1426(3) 0.0901(3) 0.7303(3) 0.0347(6) Uani 1 1 d . . . . .
H22 H 1.187269 0.033175 0.746222 0.042 Uiso 1 1 calc R U . . .
C23 C 1.1959(2) 0.1961(2) 0.7294(2) 0.0316(5) Uani 1 1 d . . . . .
C24 C 0.9135(3) -0.0114(2) 0.7008(3) 0.0319(5) Uani 1 1 d . . . . .
C25 C 0.7719(3) -0.0630(3) 0.6035(3) 0.0379(6) Uani 1 1 d . . . . .
H25 H 0.733737 -0.038153 0.534657 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6852(3) -0.1506(3) 0.6053(3) 0.0442(7) Uani 1 1 d . . . . .
H26 H 0.588177 -0.184993 0.538445 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7405(3) -0.1875(3) 0.7047(3) 0.0481(8) Uani 1 1 d . . . . .
H27 H 0.681462 -0.247629 0.706124 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8809(3) -0.1375(3) 0.8015(3) 0.0478(7) Uani 1 1 d . . . . .
H28 H 0.918698 -0.163725 0.869125 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9673(3) -0.0491(3) 0.8006(3) 0.0415(7) Uani 1 1 d . . . . .
H29 H 1.064036 -0.013940 0.868688 0.050 Uiso 1 1 calc R U . . .
C30 C 1.3350(3) 0.2512(3) 0.7552(3) 0.0419(7) Uani 1 1 d . . . . .
H30A H 1.322954 0.256575 0.673799 0.063 Uiso 1 1 calc R U . . .
H30B H 1.389240 0.197965 0.772773 0.063 Uiso 1 1 calc R U . . .
H30C H 1.384053 0.335206 0.836018 0.063 Uiso 1 1 calc R U . . .
C31 C 0.9219(2) 0.5303(2) 0.8329(2) 0.0287(5) Uani 1 1 d . . . . .
C32 C 1.0568(3) 0.6166(2) 0.9363(3) 0.0338(6) Uani 1 1 d . . . . .
H32 H 1.083400 0.693129 1.014902 0.041 Uiso 1 1 calc R U . . .
C33 C 1.1430(3) 0.5676(2) 0.9007(3) 0.0320(6) Uani 1 1 d . . . . .
C34 C 0.7886(3) 0.5402(2) 0.8124(3) 0.0288(5) Uani 1 1 d . . . . .
C35 C 0.6679(3) 0.4770(2) 0.6810(3) 0.0323(6) Uani 1 1 d . . . . .
H35 H 0.671325 0.426002 0.603732 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5429(3) 0.4871(3) 0.6611(3) 0.0383(6) Uani 1 1 d . . . . .
H36 H 0.461034 0.442974 0.570770 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5375(3) 0.5615(3) 0.7727(3) 0.0451(7) Uani 1 1 d . . . . .
H37 H 0.451690 0.568259 0.759759 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6564(3) 0.6259(3) 0.9026(3) 0.0486(8) Uani 1 1 d . . . . .
H38 H 0.652619 0.678477 0.979036 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7817(3) 0.6155(3) 0.9242(3) 0.0378(6) Uani 1 1 d . . . . .
H39 H 0.862945 0.659722 1.014922 0.045 Uiso 1 1 calc R U . . .
C40 C 1.2977(3) 0.6183(3) 0.9764(3) 0.0422(7) Uani 1 1 d . . . . .
H40A H 1.335859 0.567438 1.018113 0.063 Uiso 1 1 calc R U . . .
H40B H 1.333380 0.705032 1.049312 0.063 Uiso 1 1 calc R U . . .
H40C H 1.325289 0.615647 0.911359 0.063 Uiso 1 1 calc R U . . .
B1 B 1.1019(3) 0.3679(3) 0.6867(3) 0.0312(6) Uani 1 1 d . . . . .
H1 H 1.195644 0.411377 0.709640 0.037 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
N11 Cu N31 89.02(8) . .
N11 Cu N21 89.94(8) . .
N31 Cu N21 100.80(8) . .
N11 Cu Cl1 150.98(6) . .
N31 Cu Cl1 106.57(6) . .
N21 Cu Cl1 110.23(6) . .
C11 N11 N12 108.00(18) . .
C11 N11 Cu 136.22(16) . .
N12 N11 Cu 114.91(15) . .
C13 N12 N11 109.1(2) . .
C13 N12 B1 132.5(2) . .
N11 N12 B1 118.34(18) . .
C21 N21 N22 106.48(19) . .
C21 N21 Cu 142.60(17) . .
N22 N21 Cu 110.30(15) . .
C23 N22 N21 109.9(2) . .
C23 N22 B1 129.8(2) . .
N21 N22 B1 120.27(19) . .
C31 N31 N32 107.19(19) . .
C31 N31 Cu 137.45(15) . .
N32 N31 Cu 108.90(15) . .
C33 N32 N31 109.4(2) . .
C33 N32 B1 131.1(2) . .
N31 N32 B1 119.4(2) . .
N11 C11 C12 108.4(2) . .
N11 C11 C14 121.23(19) . .
C12 C11 C14 130.3(2) . .
C13 C12 C11 106.6(2) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
N12 C13 C12 107.9(2) . .
N12 C13 C20 121.9(2) . .
C12 C13 C20 130.2(2) . .
C15 C14 C19 118.0(2) . .
C15 C14 C11 120.8(2) . .
C19 C14 C11 121.2(2) . .
C16 C15 C14 120.5(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 119.7(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 120.9(3) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
C13 C20 H20A 109.5 . .
C13 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C13 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N21 C21 C22 109.5(2) . .
N21 C21 C24 123.5(2) . .
C22 C21 C24 126.9(2) . .
C23 C22 C21 106.4(2) . .
C23 C22 H22 126.8 . .
C21 C22 H22 126.8 . .
N22 C23 C22 107.6(2) . .
N22 C23 C30 122.8(2) . .
C22 C23 C30 129.6(2) . .
C25 C24 C29 118.7(2) . .
C25 C24 C21 122.6(2) . .
C29 C24 C21 118.7(2) . .
C24 C25 C26 120.8(3) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 119.7(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 C26 120.1(3) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.2(3) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C24 120.5(3) . .
C28 C29 H29 119.8 . .
C24 C29 H29 119.8 . .
C23 C30 H30A 109.5 . .
C23 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C23 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N31 C31 C32 109.3(2) . .
N31 C31 C34 121.3(2) . .
C32 C31 C34 129.1(2) . .
C33 C32 C31 105.9(2) . .
C33 C32 H32 127.0 . .
C31 C32 H32 127.0 . .
N32 C33 C32 108.2(2) . .
N32 C33 C40 122.8(2) . .
C32 C33 C40 129.0(2) . .
C35 C34 C39 118.6(2) . .
C35 C34 C31 120.8(2) . .
C39 C34 C31 120.6(2) . .
C36 C35 C34 121.0(2) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C37 C36 C35 119.8(3) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C38 C37 C36 119.7(3) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 121.1(3) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C38 C39 C34 119.8(3) . .
C38 C39 H39 120.1 . .
C34 C39 H39 120.1 . .
C33 C40 H40A 109.5 . .
C33 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C33 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N22 B1 N12 107.3(2) . .
N22 B1 N32 110.74(19) . .
N12 B1 N32 108.1(2) . .
N22 B1 H1 110.2 . .
N12 B1 H1 110.2 . .
N32 B1 H1 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N11 1.9348(19) .
Cu N31 2.027(2) .
Cu N21 2.088(2) .
Cu Cl1 2.1446(7) .
N11 C11 1.346(3) .
N11 N12 1.363(3) .
N12 C13 1.361(3) .
N12 B1 1.540(3) .
N21 C21 1.339(3) .
N21 N22 1.382(3) .
N22 C23 1.351(3) .
N22 B1 1.540(3) .
N31 C31 1.342(3) .
N31 N32 1.375(3) .
N32 C33 1.350(3) .
N32 B1 1.555(3) .
C11 C12 1.400(3) .
C11 C14 1.467(3) .
C12 C13 1.374(3) .
C12 H12 0.9500 .
C13 C20 1.495(3) .
C14 C15 1.390(3) .
C14 C19 1.393(3) .
C15 C16 1.384(4) .
C15 H15 0.9500 .
C16 C17 1.371(4) .
C16 H16 0.9500 .
C17 C18 1.372(4) .
C17 H17 0.9500 .
C18 C19 1.380(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.400(3) .
C21 C24 1.478(3) .
C22 C23 1.375(4) .
C22 H22 0.9500 .
C23 C30 1.496(3) .
C24 C25 1.386(4) .
C24 C29 1.391(4) .
C25 C26 1.386(4) .
C25 H25 0.9500 .
C26 C27 1.382(4) .
C26 H26 0.9500 .
C27 C28 1.374(4) .
C27 H27 0.9500 .
C28 C29 1.385(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.401(3) .
C31 C34 1.474(3) .
C32 C33 1.380(4) .
C32 H32 0.9500 .
C33 C40 1.494(3) .
C34 C35 1.389(3) .
C34 C39 1.392(3) .
C35 C36 1.383(3) .
C35 H35 0.9500 .
C36 C37 1.378(4) .
C36 H36 0.9500 .
C37 C38 1.372(4) .
C37 H37 0.9500 .
C38 C39 1.381(4) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 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
C11 N11 N12 C13 -0.1(3) . . . .
Cu N11 N12 C13 -171.13(16) . . . .
C11 N11 N12 B1 -176.8(2) . . . .
Cu N11 N12 B1 12.2(3) . . . .
C21 N21 N22 C23 0.9(3) . . . .
Cu N21 N22 C23 -172.19(16) . . . .
C21 N21 N22 B1 179.1(2) . . . .
Cu N21 N22 B1 6.0(3) . . . .
C31 N31 N32 C33 1.5(3) . . . .
Cu N31 N32 C33 -155.57(16) . . . .
C31 N31 N32 B1 -175.0(2) . . . .
Cu N31 N32 B1 27.9(2) . . . .
N12 N11 C11 C12 -0.2(3) . . . .
Cu N11 C11 C12 168.10(19) . . . .
N12 N11 C11 C14 179.2(2) . . . .
Cu N11 C11 C14 -12.5(4) . . . .
N11 C11 C12 C13 0.3(3) . . . .
C14 C11 C12 C13 -179.0(2) . . . .
N11 N12 C13 C12 0.3(3) . . . .
B1 N12 C13 C12 176.3(2) . . . .
N11 N12 C13 C20 -179.0(2) . . . .
B1 N12 C13 C20 -2.9(4) . . . .
C11 C12 C13 N12 -0.3(3) . . . .
C11 C12 C13 C20 178.8(3) . . . .
N11 C11 C14 C15 152.3(2) . . . .
C12 C11 C14 C15 -28.5(4) . . . .
N11 C11 C14 C19 -28.3(3) . . . .
C12 C11 C14 C19 150.9(3) . . . .
C19 C14 C15 C16 0.1(4) . . . .
C11 C14 C15 C16 179.4(2) . . . .
C14 C15 C16 C17 0.5(4) . . . .
C15 C16 C17 C18 -0.4(5) . . . .
C16 C17 C18 C19 -0.2(4) . . . .
C17 C18 C19 C14 0.8(4) . . . .
C15 C14 C19 C18 -0.7(4) . . . .
C11 C14 C19 C18 179.9(2) . . . .
N22 N21 C21 C22 -0.9(3) . . . .
Cu N21 C21 C22 168.4(2) . . . .
N22 N21 C21 C24 176.4(2) . . . .
Cu N21 C21 C24 -14.3(4) . . . .
N21 C21 C22 C23 0.6(3) . . . .
C24 C21 C22 C23 -176.6(2) . . . .
N21 N22 C23 C22 -0.5(3) . . . .
B1 N22 C23 C22 -178.5(2) . . . .
N21 N22 C23 C30 -179.2(2) . . . .
B1 N22 C23 C30 2.8(4) . . . .
C21 C22 C23 N22 0.0(3) . . . .
C21 C22 C23 C30 178.5(3) . . . .
N21 C21 C24 C25 43.0(4) . . . .
C22 C21 C24 C25 -140.2(3) . . . .
N21 C21 C24 C29 -136.7(3) . . . .
C22 C21 C24 C29 40.1(4) . . . .
C29 C24 C25 C26 0.0(4) . . . .
C21 C24 C25 C26 -179.7(3) . . . .
C24 C25 C26 C27 -0.4(4) . . . .
C25 C26 C27 C28 0.1(4) . . . .
C26 C27 C28 C29 0.6(5) . . . .
C27 C28 C29 C24 -1.0(5) . . . .
C25 C24 C29 C28 0.7(4) . . . .
C21 C24 C29 C28 -179.6(3) . . . .
N32 N31 C31 C32 -1.0(3) . . . .
Cu N31 C31 C32 145.9(2) . . . .
N32 N31 C31 C34 173.9(2) . . . .
Cu N31 C31 C34 -39.2(4) . . . .
N31 C31 C32 C33 0.2(3) . . . .
C34 C31 C32 C33 -174.2(2) . . . .
N31 N32 C33 C32 -1.4(3) . . . .
B1 N32 C33 C32 174.5(2) . . . .
N31 N32 C33 C40 177.3(2) . . . .
B1 N32 C33 C40 -6.8(4) . . . .
C31 C32 C33 N32 0.7(3) . . . .
C31 C32 C33 C40 -177.8(2) . . . .
N31 C31 C34 C35 -21.5(3) . . . .
C32 C31 C34 C35 152.3(3) . . . .
N31 C31 C34 C39 160.0(2) . . . .
C32 C31 C34 C39 -26.2(4) . . . .
C39 C34 C35 C36 -0.7(4) . . . .
C31 C34 C35 C36 -179.2(2) . . . .
C34 C35 C36 C37 0.4(4) . . . .
C35 C36 C37 C38 0.6(4) . . . .
C36 C37 C38 C39 -1.3(5) . . . .
C37 C38 C39 C34 0.9(4) . . . .
C35 C34 C39 C38 0.1(4) . . . .
C31 C34 C39 C38 178.6(2) . . . .
C23 N22 B1 N12 113.6(3) . . . .
N21 N22 B1 N12 -64.2(3) . . . .
C23 N22 B1 N32 -128.6(2) . . . .
N21 N22 B1 N32 53.6(3) . . . .
C13 N12 B1 N22 -121.5(3) . . . .
N11 N12 B1 N22 54.3(3) . . . .
C13 N12 B1 N32 119.0(3) . . . .
N11 N12 B1 N32 -65.2(3) . . . .
C33 N32 B1 N22 105.7(3) . . . .
N31 N32 B1 N22 -78.7(3) . . . .
C33 N32 B1 N12 -137.0(2) . . . .
N31 N32 B1 N12 38.6(3) . . . .
