#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:39:29 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061836.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_7061836
loop_
_publ_author_name
'Castro, Jesús'
'Ferraro, Valentina'
'Bortoluzzi, Marco'
_publ_section_title
;
 Visible-emitting Cu(i) complexes with N-functionalized
 benzotriazole-based ligands
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18938
_journal_page_last               18951
_journal_paper_doi               10.1039/D2NJ03165E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C49 H42 Cu N6 O3 P2, B F4'
_chemical_formula_sum            'C49 H42 B Cu F4 N6 O3 P2'
_chemical_formula_weight         975.17
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.376(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7130(12)
_cell_length_b                   23.4115(16)
_cell_length_c                   14.0533(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.48
_cell_volume                     4644.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            139660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.972
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.087
_refine_diff_density_max         5.560
_refine_diff_density_min         -4.058
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         11546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1067
_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)+(0.1855P)²+29.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2984
_refine_ls_wR_factor_ref         0.3056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10628
_reflns_number_total             11546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03165e3.cif
_cod_data_source_block           CuEtO-trz-btzDEPphos
_cod_depositor_comments
'Adding full bibliography for 7061834--7061843.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061836
_shelx_shelxl_version_number     2018/3
_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   0.852
_shelx_estimated_absorpt_t_max   0.949
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 0.22941(4) 0.64194(2) 0.28904(4) 0.01684(18) Uani 1 1 d . . . . .
N1 N 0.1938(3) 0.77461(17) 0.2753(3) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.2468(3) 0.73028(16) 0.2846(3) 0.0179(7) Uani 1 1 d . . . . .
N3 N 0.3402(3) 0.74591(16) 0.3243(3) 0.0171(7) Uani 1 1 d . . . . .
C4 C 0.3460(3) 0.80397(19) 0.3419(3) 0.0187(8) Uani 1 1 d . . . . .
C5 C 0.4199(4) 0.8413(2) 0.3836(4) 0.0243(9) Uani 1 1 d . . . . .
H5 H 0.484118 0.829103 0.403391 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3943(4) 0.8971(2) 0.3945(4) 0.0290(10) Uani 1 1 d . . . . .
H6 H 0.442164 0.924123 0.423782 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2985(4) 0.9153(2) 0.3631(4) 0.0277(10) Uani 1 1 d . . . . .
H7 H 0.284066 0.954195 0.371764 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2262(4) 0.8783(2) 0.3207(4) 0.0248(9) Uani 1 1 d . . . . .
H8 H 0.162123 0.890733 0.299571 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2510(3) 0.8214(2) 0.3100(3) 0.0202(8) Uani 1 1 d . . . . .
N11 N 0.3761(3) 0.65024(16) 0.3345(3) 0.0176(7) Uani 1 1 d . . . . .
C13 C 0.4093(3) 0.70311(19) 0.3501(3) 0.0186(8) Uani 1 1 d . . . . .
N13 N 0.4982(3) 0.71951(18) 0.3874(3) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.5567(3) 0.6756(2) 0.4176(4) 0.0308(11) Uani 1 1 d . . . . .
N15 N 0.5345(3) 0.62018(19) 0.4095(3) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.4438(3) 0.6099(2) 0.3652(3) 0.0210(8) Uani 1 1 d . . . . .
O21 O 0.6471(3) 0.6856(2) 0.4631(5) 0.0616(17) Uani 1 1 d . . . . .
C17 C 0.6788(4) 0.7446(3) 0.4842(6) 0.0495(12) Uani 1 1 d D . . . .
H17A H 0.625055 0.768548 0.489919 0.059 Uiso 1 1 calc R U . . .
H17B H 0.701170 0.759732 0.428996 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7569(6) 0.7476(4) 0.5784(6) 0.0583(14) Uani 1 1 d D . . . .
H18A H 0.733908 0.733841 0.633299 0.087 Uiso 1 1 calc R U . . .
H18B H 0.778436 0.787168 0.590988 0.087 Uiso 1 1 calc R U . . .
H18C H 0.809736 0.723568 0.572777 0.087 Uiso 1 1 calc R U . . .
O22 O 0.4111(2) 0.55758(14) 0.3516(3) 0.0234(7) Uani 1 1 d . . . . .
C19 C 0.4802(5) 0.5114(3) 0.3574(6) 0.0495(12) Uani 1 1 d . . . . .
H19A H 0.528198 0.511670 0.422964 0.059 Uiso 1 1 calc R U . . .
H19B H 0.512982 0.516252 0.305340 0.059 Uiso 1 1 calc R U . . .
C110 C 0.4255(6) 0.4564(4) 0.3425(7) 0.0583(14) Uani 1 1 d . . . . .
H11A H 0.400293 0.449710 0.399097 0.087 Uiso 1 1 calc R U . . .
H11B H 0.467517 0.424771 0.337196 0.087 Uiso 1 1 calc R U . . .
H11C H 0.373034 0.458670 0.281528 0.087 Uiso 1 1 calc R U . . .
P1 P 0.15324(7) 0.58545(5) 0.16714(8) 0.0162(2) Uani 1 1 d . . . . .
P2 P 0.20098(8) 0.63188(5) 0.43962(8) 0.0171(2) Uani 1 1 d . . . . .
C21 C 0.2219(3) 0.53074(19) 0.1264(3) 0.0193(8) Uani 1 1 d . . . . .
C22 C 0.1863(4) 0.4757(2) 0.1011(4) 0.0273(10) Uani 1 1 d . . . . .
H22 H 0.125242 0.465888 0.106348 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2397(4) 0.4352(2) 0.0684(4) 0.0356(12) Uani 1 1 d . . . . .
H23 H 0.215534 0.397747 0.052135 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3292(4) 0.4497(3) 0.0594(4) 0.0370(13) Uani 1 1 d . . . . .
H24 H 0.364980 0.422491 0.035030 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3655(4) 0.5039(3) 0.0861(4) 0.0329(12) Uani 1 1 d . . . . .
H25 H 0.426909 0.513493 0.081756 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3117(3) 0.5446(2) 0.1195(4) 0.0244(9) Uani 1 1 d . . . . .
H26 H 0.336685 0.581743 0.137504 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0833(3) 0.61847(19) 0.0528(3) 0.0195(8) Uani 1 1 d . . . . .
C32 C 0.0601(3) 0.5907(2) -0.0387(3) 0.0229(9) Uani 1 1 d . . . . .
H32 H 0.083029 0.553155 -0.043342 0.028 Uiso 1 1 calc R U . . .
C33 C 0.0034(4) 0.6176(2) -0.1236(4) 0.0286(10) Uani 1 1 d . . . . .
H33 H -0.012217 0.598345 -0.185613 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0298(4) 0.6723(2) -0.1170(4) 0.0331(11) Uani 1 1 d . . . . .
H34 H -0.068427 0.690597 -0.174636 0.040 Uiso 1 1 calc R U . . .
C35 C -0.0069(4) 0.7004(2) -0.0272(5) 0.0374(13) Uani 1 1 d . . . . .
H35 H -0.030407 0.737863 -0.023116 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0502(4) 0.6744(2) 0.0576(4) 0.0301(10) Uani 1 1 d . . . . .
H36 H 0.066887 0.694394 0.118834 0.036 Uiso 1 1 calc R U . . .
C41 C 0.0631(3) 0.54700(18) 0.2091(3) 0.0191(8) Uani 1 1 d . . . . .
C42 C -0.0342(3) 0.5513(2) 0.1636(4) 0.0227(9) Uani 1 1 d . . . . .
H42 H -0.055856 0.569687 0.100964 0.027 Uiso 1 1 calc R U . . .
C43 C -0.0996(3) 0.5294(2) 0.2079(4) 0.0271(10) Uani 1 1 d . . . . .
H43 H -0.165555 0.532925 0.176311 0.032 Uiso 1 1 calc R U . . .
C44 C -0.0676(4) 0.5020(2) 0.2994(4) 0.0272(10) Uani 1 1 d . . . . .
H44 H -0.112271 0.486887 0.330004 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0288(3) 0.4966(2) 0.3465(4) 0.0236(9) Uani 1 1 d . . . . .
H45 H 0.050224 0.477869 0.408743 0.028 Uiso 1 1 calc R U . . .
C46 C 0.0929(3) 0.51916(18) 0.3008(3) 0.0187(8) Uani 1 1 d . . . . .
O1 O 0.1900(2) 0.51581(14) 0.3415(2) 0.0190(6) Uani 1 1 d . . . . .
C51 C 0.2341(3) 0.56338(19) 0.5013(3) 0.0191(8) Uani 1 1 d . . . . .
C52 C 0.2699(3) 0.5581(2) 0.6048(3) 0.0229(9) Uani 1 1 d . . . . .
H52 H 0.278775 0.591453 0.645041 0.028 Uiso 1 1 calc R U . . .
C53 C 0.2924(3) 0.5048(2) 0.6494(4) 0.0253(9) Uani 1 1 d . . . . .
H53 H 0.315568 0.502050 0.719551 0.030 Uiso 1 1 calc R U . . .
C54 C 0.2810(3) 0.4557(2) 0.5916(4) 0.0248(9) Uani 1 1 d . . . . .
H54 H 0.296790 0.419428 0.622194 0.030 Uiso 1 1 calc R U . . .
C55 C 0.2465(3) 0.4598(2) 0.4889(4) 0.0233(9) Uani 1 1 d . . . . .
H55 H 0.239053 0.426366 0.449013 0.028 Uiso 1 1 calc R U . . .
C56 C 0.2231(3) 0.51293(19) 0.4452(3) 0.0197(8) Uani 1 1 d . . . . .
C61 C 0.2766(3) 0.6838(2) 0.5213(3) 0.0238(9) Uani 1 1 d . . . . .
C62 C 0.3724(4) 0.6730(3) 0.5634(4) 0.0330(12) Uani 1 1 d . . . . .
H62 H 0.396781 0.635587 0.561424 0.040 Uiso 1 1 calc R U . . .
C63 C 0.4330(4) 0.7176(4) 0.6091(4) 0.0457(17) Uani 1 1 d . . . . .
H63 H 0.498228 0.710062 0.639452 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3987(5) 0.7721(3) 0.6101(4) 0.0493(19) Uani 1 1 d . . . . .
H64 H 0.440475 0.802314 0.639200 0.059 Uiso 1 1 calc R U . . .
C65 C 0.3053(5) 0.7828(3) 0.5697(4) 0.0423(15) Uani 1 1 d . . . . .
H65 H 0.282278 0.820543 0.572005 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2415(4) 0.7395(2) 0.5242(4) 0.0294(10) Uani 1 1 d . . . . .
H66 H 0.176160 0.747635 0.496177 0.035 Uiso 1 1 calc R U . . .
C71 C 0.0827(3) 0.64382(18) 0.4541(4) 0.0245(10) Uani 1 1 d . . . . .
C72 C 0.0663(5) 0.6455(3) 0.5470(5) 0.0431(16) Uani 1 1 d . . . . .
H72 H 0.117906 0.643548 0.605502 0.052 Uiso 1 1 calc R U . . .
C73 C -0.0261(6) 0.6502(3) 0.5539(8) 0.062(3) Uani 1 1 d . . . . .
H73 H -0.037387 0.651498 0.617220 0.074 Uiso 1 1 calc R U . . .
C74 C -0.1016(5) 0.6530(2) 0.4688(9) 0.066(3) Uani 1 1 d . . . . .
H74 H -0.164506 0.655228 0.474015 0.079 Uiso 1 1 calc R U . . .
C75 C -0.0861(4) 0.6524(3) 0.3776(8) 0.063(3) Uani 1 1 d . . . . .
H75 H -0.138219 0.654766 0.319557 0.075 Uiso 1 1 calc R U . . .
C76 C 0.0070(4) 0.6484(3) 0.3690(5) 0.0418(16) Uani 1 1 d . . . . .
H76 H 0.017855 0.648738 0.305502 0.050 Uiso 1 1 calc R U . . .
B B 0.6087(5) 0.6176(4) 0.1617(5) 0.0420(16) Uani 1 1 d . . . . .
F1 F 0.5927(5) 0.6478(3) 0.0739(5) 0.0901(10) Uani 1 1 d . . . . .
F3 F 0.5275(5) 0.6127(3) 0.1900(5) 0.0901(10) Uani 1 1 d . . . . .
F2 F 0.6125(5) 0.5568(3) 0.1398(5) 0.0901(10) Uani 1 1 d . . . . .
F4 F 0.6999(5) 0.6147(3) 0.2049(5) 0.0901(10) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N11 Cu N2 77.94(15) . . ?
N11 Cu P1 123.45(11) . . ?
N2 Cu P1 127.69(10) . . ?
N11 Cu P2 99.79(11) . . ?
N2 Cu P2 100.72(11) . . ?
P1 Cu P2 118.22(5) . . ?
N2 N1 C9 108.3(4) . . ?
N1 N2 N3 109.5(4) . . ?
N1 N2 Cu 136.8(3) . . ?
N3 N2 Cu 111.6(3) . . ?
N2 N3 C4 109.8(3) . . ?
N2 N3 C13 118.9(4) . . ?
C4 N3 C13 130.9(4) . . ?
N3 C4 C5 134.1(4) . . ?
N3 C4 C9 103.0(4) . . ?
C5 C4 C9 122.9(4) . . ?
C6 C5 C4 115.8(5) . . ?
C5 C6 C7 121.9(5) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 C9 117.0(5) . . ?
N1 C9 C8 129.8(4) . . ?
N1 C9 C4 109.5(4) . . ?
C8 C9 C4 120.6(4) . . ?
C13 N11 C16 113.2(4) . . ?
C13 N11 Cu 116.1(3) . . ?
C16 N11 Cu 129.8(3) . . ?
N13 C13 N11 127.9(4) . . ?
N13 C13 N3 117.4(4) . . ?
N11 C13 N3 114.7(4) . . ?
C13 N13 C14 112.4(4) . . ?
O21 C14 N13 119.2(5) . . ?
O21 C14 N15 113.7(5) . . ?
N13 C14 N15 127.1(5) . . ?
C16 N15 C14 114.0(4) . . ?
O22 C16 N15 121.2(4) . . ?
O22 C16 N11 113.5(4) . . ?
N15 C16 N11 125.3(4) . . ?
C14 O21 C17 119.0(5) . . ?
O21 C17 C18 110.2(6) . . ?
C16 O22 C19 117.3(4) . . ?
O22 C19 C110 106.7(5) . . ?
C31 P1 C21 104.3(2) . . ?
C31 P1 C41 102.3(2) . . ?
C21 P1 C41 105.8(2) . . ?
C31 P1 Cu 117.96(15) . . ?
C21 P1 Cu 117.44(15) . . ?
C41 P1 Cu 107.47(14) . . ?
C61 P2 C51 104.7(2) . . ?
C61 P2 C71 105.0(2) . . ?
C51 P2 C71 102.5(2) . . ?
C61 P2 Cu 106.08(15) . . ?
C51 P2 Cu 115.95(15) . . ?
C71 P2 Cu 121.05(18) . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 P1 118.7(4) . . ?
C22 C21 P1 121.8(4) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 C24 119.9(5) . . ?
C25 C24 C23 119.8(5) . . ?
C24 C25 C26 120.2(5) . . ?
C21 C26 C25 120.1(5) . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 P1 123.1(3) . . ?
C36 C31 P1 118.1(3) . . ?
C31 C32 C33 120.6(4) . . ?
C34 C33 C32 119.8(5) . . ?
C35 C34 C33 120.2(5) . . ?
C34 C35 C36 120.5(5) . . ?
C35 C36 C31 120.1(5) . . ?
C42 C41 C46 118.1(4) . . ?
C42 C41 P1 123.9(4) . . ?
C46 C41 P1 117.2(3) . . ?
C43 C42 C41 121.3(5) . . ?
C42 C43 C44 119.2(5) . . ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 118.7(5) . . ?
O1 C46 C45 123.0(4) . . ?
O1 C46 C41 115.3(4) . . ?
C45 C46 C41 121.7(4) . . ?
C46 O1 C56 116.7(3) . . ?
C56 C51 C52 117.3(4) . . ?
C56 C51 P2 120.0(3) . . ?
C52 C51 P2 122.7(4) . . ?
C53 C52 C51 121.0(5) . . ?
C54 C53 C52 120.3(4) . . ?
C53 C54 C55 119.8(4) . . ?
C56 C55 C54 119.5(5) . . ?
C55 C56 O1 118.3(4) . . ?
C55 C56 C51 122.0(4) . . ?
O1 C56 C51 119.7(4) . . ?
C62 C61 C66 119.5(5) . . ?
C62 C61 P2 120.9(4) . . ?
C66 C61 P2 118.3(4) . . ?
C61 C62 C63 119.8(6) . . ?
C64 C63 C62 120.5(6) . . ?
C65 C64 C63 120.0(5) . . ?
C64 C65 C66 121.7(7) . . ?
C61 C66 C65 118.6(6) . . ?
C76 C71 C72 119.7(5) . . ?
C76 C71 P2 118.2(4) . . ?
C72 C71 P2 122.0(4) . . ?
C73 C72 C71 119.8(7) . . ?
C74 C73 C72 120.2(8) . . ?
C75 C74 C73 120.4(6) . . ?
C74 C75 C76 120.2(8) . . ?
C71 C76 C75 119.6(7) . . ?
F4 B F3 136.6(7) . . ?
F4 B F1 109.5(7) . . ?
F3 B F1 111.1(6) . . ?
F4 B F2 87.3(6) . . ?
F3 B F2 93.9(7) . . ?
F1 B F2 108.5(7) . . ?
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
Cu N11 2.080(4) . ?
Cu N2 2.087(4) . ?
Cu P1 2.2040(12) . ?
Cu P2 2.2820(12) . ?
N1 N2 1.282(5) . ?
N1 C9 1.384(6) . ?
N2 N3 1.378(5) . ?
N3 C4 1.380(6) . ?
N3 C13 1.401(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.403(6) . ?
C5 C6 1.382(7) . ?
C6 C7 1.418(8) . ?
C7 C8 1.371(7) . ?
C8 C9 1.401(6) . ?
N11 C13 1.326(6) . ?
N11 C16 1.352(6) . ?
C13 N13 1.322(6) . ?
N13 C14 1.332(7) . ?
C14 O21 1.324(6) . ?
C14 N15 1.334(7) . ?
N15 C16 1.325(6) . ?
C16 O22 1.311(6) . ?
O21 C17 1.461(8) . ?
C17 C18 1.490(10) . ?
O22 C19 1.470(7) . ?
C19 C110 1.503(10) . ?
P1 C31 1.819(5) . ?
P1 C21 1.820(4) . ?
P1 C41 1.833(5) . ?
P2 C61 1.819(5) . ?
P2 C51 1.823(5) . ?
P2 C71 1.830(5) . ?
C21 C26 1.391(7) . ?
C21 C22 1.399(6) . ?
C22 C23 1.389(7) . ?
C23 C24 1.399(9) . ?
C24 C25 1.387(9) . ?
C25 C26 1.401(7) . ?
C31 C32 1.394(6) . ?
C31 C36 1.404(6) . ?
C32 C33 1.398(7) . ?
C33 C34 1.384(8) . ?
C34 C35 1.379(8) . ?
C35 C36 1.390(7) . ?
C41 C42 1.397(6) . ?
C41 C46 1.400(6) . ?
C42 C43 1.384(7) . ?
C43 C44 1.394(8) . ?
C44 C45 1.391(7) . ?
C45 C46 1.387(6) . ?
C46 O1 1.383(5) . ?
O1 C56 1.401(5) . ?
C51 C56 1.405(6) . ?
C51 C52 1.406(6) . ?
C52 C53 1.394(7) . ?
C53 C54 1.391(7) . ?
C54 C55 1.392(7) . ?
C55 C56 1.388(6) . ?
C61 C62 1.389(7) . ?
C61 C66 1.407(7) . ?
C62 C63 1.407(8) . ?
C63 C64 1.374(12) . ?
C64 C65 1.354(11) . ?
C65 C66 1.408(7) . ?
C71 C76 1.389(8) . ?
C71 C72 1.395(8) . ?
C72 C73 1.394(9) . ?
C73 C74 1.385(15) . ?
C74 C75 1.364(15) . ?
C75 C76 1.412(9) . ?
B F4 1.309(10) . ?
B F3 1.367(10) . ?
B F1 1.383(8) . ?
B F2 1.459(11) . ?
