#------------------------------------------------------------------------------
#$Date: 2023-04-05 01:53:47 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712732.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_7712732
loop_
_publ_author_name
'Fischer, Paul J.'
'Roe, Charley B.'
'Stephenson, Jasmine N.'
'Dunscomb, Rachel J.'
'Carthy, Camille L.'
'Nataro, Chip'
'Young, Jr, Victor G'
_publ_section_title
;
 Exploring opportunities for tuning phenyltris(pyrazol-1-yl)borate
 donation by varying the extent of phenyl substituent fluorination.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00735a
_journal_year                    2023
_chemical_formula_moiety         'C34 H24 B2 Cu F12 N12'
_chemical_formula_sum            'C34 H24 B2 Cu F12 N12'
_chemical_formula_weight         913.81
_chemical_name_common            22122z
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.226(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.450(2)
_cell_length_b                   8.7643(6)
_cell_length_c                   16.5941(11)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.66
_cell_volume                     3653.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36238
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.324
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       Block
_exptl_crystal_F_000             1836
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/pentane'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.6478
_exptl_transmission_factor_min   0.4636
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+2.2314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8969
_reflns_number_total             11040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00735a2.cif
_cod_data_source_block           22122z
_cod_original_cell_volume        3653.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712732
_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   0.933
_shelx_estimated_absorpt_t_max   0.969
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
Cu1A Cu 1.000000 0.000000 0.500000 0.01980(12) Uani 1 2 d S . P . .
N1A N 0.95550(9) 0.1835(2) 0.45182(15) 0.0207(4) Uani 1 1 d . . . . .
N2A N 0.91586(9) 0.2331(3) 0.48098(16) 0.0189(5) Uani 1 1 d . . . . .
C1A C 0.95742(12) 0.2806(3) 0.39094(18) 0.0242(6) Uani 1 1 d . . . . .
H1A H 0.981356 0.272389 0.358762 0.029 Uiso 1 1 calc R U . . .
C2A C 0.91982(12) 0.3950(3) 0.38094(19) 0.0270(6) Uani 1 1 d . . . . .
H2A H 0.912960 0.478007 0.342229 0.032 Uiso 1 1 calc R U . . .
C3A C 0.89462(11) 0.3609(3) 0.43997(18) 0.0218(5) Uani 1 1 d . . . . .
H3A H 0.866748 0.418580 0.449916 0.026 Uiso 1 1 calc R U . . .
N3A N 0.93467(9) -0.0990(2) 0.51062(16) 0.0222(5) Uani 1 1 d . . . . .
N4A N 0.90229(9) -0.0193(2) 0.54509(15) 0.0195(4) Uani 1 1 d . . . . .
C4A C 0.91850(12) -0.2438(3) 0.5039(2) 0.0266(7) Uani 1 1 d . . . . .
H4A H 0.934085 -0.324230 0.481368 0.032 Uiso 1 1 calc R U . . .
C5A C 0.87539(12) -0.2601(3) 0.5346(2) 0.0284(7) Uani 1 1 d . . . . .
H5A H 0.856433 -0.350963 0.537468 0.034 Uiso 1 1 calc R U . . .
C6A C 0.86628(11) -0.1159(3) 0.55993(18) 0.0239(5) Uani 1 1 d . . . . .
H6A H 0.839245 -0.088819 0.583831 0.029 Uiso 1 1 calc R U . . .
N5A N 1.00385(9) 0.0987(3) 0.64216(16) 0.0259(5) Uani 1 1 d . . . . .
N6A N 0.96038(9) 0.1876(2) 0.63545(14) 0.0192(4) Uani 1 1 d . . . . .
C7A C 1.04450(11) 0.1669(3) 0.6981(2) 0.0281(6) Uani 1 1 d . . . . .
H7A H 1.079890 0.128651 0.715659 0.034 Uiso 1 1 calc R U . . .
C8A C 1.02895(12) 0.3018(4) 0.7282(2) 0.0294(6) Uani 1 1 d . . . . .
H8A H 1.050473 0.370456 0.768955 0.035 Uiso 1 1 calc R U . . .
C9A C 0.97513(12) 0.3130(3) 0.68524(19) 0.0262(6) Uani 1 1 d . . . . .
H9A H 0.952424 0.394330 0.689772 0.031 Uiso 1 1 calc R U . . .
B1A B 0.90825(12) 0.1566(3) 0.56171(19) 0.0175(5) Uani 1 1 d . . . . .
C10A C 0.85411(11) 0.2148(3) 0.57705(17) 0.0193(5) Uani 1 1 d . . . . .
C11A C 0.84967(11) 0.2616(3) 0.65547(18) 0.0195(6) Uani 1 1 d . . . . .
H11A H 0.880661 0.268213 0.703536 0.023 Uiso 1 1 calc R U . . .
C12A C 0.80015(11) 0.2984(3) 0.66337(17) 0.0203(5) Uani 1 1 d . . . . .
C13A C 0.75388(10) 0.2855(3) 0.59557(17) 0.0220(5) Uani 1 1 d . . . . .
H13A H 0.720279 0.309582 0.601781 0.026 Uiso 1 1 calc R U . . .
C14A C 0.75786(11) 0.2366(3) 0.51845(18) 0.0208(5) Uani 1 1 d . . . . .
C15A C 0.80676(11) 0.2035(3) 0.50843(17) 0.0214(5) Uani 1 1 d . . . . .
H15A H 0.808379 0.172727 0.454399 0.026 Uiso 1 1 calc R U . . .
C16A C 0.79695(11) 0.3423(3) 0.74896(19) 0.0247(5) Uani 1 1 d . . . . .
F1A F 0.84115(7) 0.4072(2) 0.79894(11) 0.0346(4) Uani 1 1 d . . . . .
F2A F 0.75698(7) 0.4414(2) 0.74289(12) 0.0352(4) Uani 1 1 d . . . . .
F3A F 0.78729(9) 0.2217(2) 0.79173(12) 0.0391(5) Uani 1 1 d . . . . .
C17A C 0.70841(12) 0.2165(3) 0.44332(19) 0.0272(6) Uani 1 1 d . . . . .
F4A F 0.70058(9) 0.3323(2) 0.38811(13) 0.0472(5) Uani 1 1 d . . . . .
F5A F 0.71059(8) 0.0921(2) 0.39834(13) 0.0431(5) Uani 1 1 d . . . . .
F6A F 0.66468(8) 0.2045(4) 0.46550(15) 0.0601(7) Uani 1 1 d . . . . .
Cu1B Cu 0.500000 1.000000 0.000000 0.01937(12) Uani 1 2 d S . P . .
N1B N 0.54159(9) 0.8105(2) -0.00527(14) 0.0202(4) Uani 1 1 d . . . . .
N2B N 0.58016(9) 0.7545(2) 0.06416(15) 0.0181(5) Uani 1 1 d . . . . .
C1B C 0.53729(12) 0.7138(3) -0.06901(18) 0.0246(6) Uani 1 1 d . . . . .
H1B H 0.513790 0.726481 -0.125077 0.029 Uiso 1 1 calc R U . . .
C2B C 0.57215(12) 0.5913(3) -0.04184(19) 0.0267(6) Uani 1 1 d . . . . .
H2B H 0.576863 0.506282 -0.074303 0.032 Uiso 1 1 calc R U . . .
C3B C 0.59815(11) 0.6208(3) 0.04219(18) 0.0234(5) Uani 1 1 d . . . . .
H3B H 0.624551 0.557571 0.079129 0.028 Uiso 1 1 calc R U . . .
N3B N 0.56705(9) 1.0893(2) 0.07614(15) 0.0216(5) Uani 1 1 d . . . . .
N4B N 0.59868(9) 1.0060(2) 0.14252(14) 0.0172(4) Uani 1 1 d . . . . .
C4B C 0.58504(12) 1.2320(3) 0.0864(2) 0.0253(6) Uani 1 1 d . . . . .
H4B H 0.570499 1.313982 0.048907 0.030 Uiso 1 1 calc R U . . .
C5B C 0.62874(12) 1.2441(3) 0.1610(2) 0.0270(7) Uani 1 1 d . . . . .
H5B H 0.648895 1.332723 0.183571 0.032 Uiso 1 1 calc R U . . .
C6B C 0.63562(10) 1.0986(3) 0.19372(18) 0.0219(5) Uani 1 1 d . . . . .
H6B H 0.662204 1.068244 0.244392 0.026 Uiso 1 1 calc R U . . .
N5B N 0.49588(9) 0.8988(3) 0.13707(16) 0.0250(5) Uani 1 1 d . . . . .
N6B N 0.53872(9) 0.8083(2) 0.17582(14) 0.0190(4) Uani 1 1 d . . . . .
C7B C 0.45472(11) 0.8366(3) 0.1552(2) 0.0274(6) Uani 1 1 d . . . . .
H7B H 0.419624 0.876948 0.137276 0.033 Uiso 1 1 calc R U . . .
C8B C 0.46971(12) 0.7054(4) 0.20371(19) 0.0285(6) Uani 1 1 d . . . . .
H8B H 0.447787 0.640931 0.224679 0.034 Uiso 1 1 calc R U . . .
C9B C 0.52297(12) 0.6889(3) 0.21475(19) 0.0265(6) Uani 1 1 d . . . . .
H9B H 0.545047 0.608295 0.244379 0.032 Uiso 1 1 calc R U . . .
B1B B 0.59023(12) 0.8310(3) 0.15291(19) 0.0185(5) Uani 1 1 d . . . . .
C10B C 0.64378(11) 0.7665(3) 0.22099(18) 0.0187(5) Uani 1 1 d . . . . .
C11B C 0.64939(11) 0.7428(3) 0.30738(19) 0.0201(6) Uani 1 1 d . . . . .
H11B H 0.619492 0.756539 0.326762 0.024 Uiso 1 1 calc R U . . .
C12B C 0.69786(11) 0.6999(3) 0.36458(17) 0.0212(5) Uani 1 1 d . . . . .
C13B C 0.74259(11) 0.6793(3) 0.33974(18) 0.0241(5) Uani 1 1 d . . . . .
H13B H 0.775580 0.649580 0.379357 0.029 Uiso 1 1 calc R U . . .
C14B C 0.73778(11) 0.7034(3) 0.25514(17) 0.0217(5) Uani 1 1 d . . . . .
C15B C 0.68963(10) 0.7481(3) 0.19762(19) 0.0203(5) Uani 1 1 d . . . . .
H15B H 0.687870 0.766752 0.140411 0.024 Uiso 1 1 calc R U . . .
C16B C 0.70301(12) 0.6811(3) 0.45738(19) 0.0270(6) Uani 1 1 d . . . . .
F1B F 0.66086(7) 0.6092(2) 0.46817(12) 0.0362(4) Uani 1 1 d . . . . .
F2B F 0.74606(7) 0.6021(2) 0.50013(10) 0.0360(5) Uani 1 1 d . . . . .
F3B F 0.70624(9) 0.8158(2) 0.49651(13) 0.0408(5) Uani 1 1 d . . . . .
C17B C 0.78518(12) 0.6797(4) 0.2249(2) 0.0308(6) Uani 1 1 d . . . . .
F4B F 0.77925(10) 0.5554(3) 0.17569(18) 0.0585(7) Uani 1 1 d . . . . .
F5B F 0.79241(8) 0.7934(2) 0.17632(14) 0.0414(5) Uani 1 1 d . . . . .
F6B F 0.82982(8) 0.6629(4) 0.28759(15) 0.0768(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'
Cu Cu 0.3201 1.2651 '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'
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
_geom_angle_publ_flag
N3A Cu1A N3A 180.0 3_756 . ?
N3A Cu1A N1A 91.87(9) 3_756 . ?
N3A Cu1A N1A 88.13(9) . . ?
N3A Cu1A N1A 88.13(9) 3_756 3_756 ?
N3A Cu1A N1A 91.87(9) . 3_756 ?
N1A Cu1A N1A 180.0 . 3_756 ?
C1A N1A N2A 106.4(2) . . ?
C1A N1A Cu1A 131.06(19) . . ?
N2A N1A Cu1A 122.51(17) . . ?
C3A N2A N1A 109.6(2) . . ?
C3A N2A B1A 130.3(2) . . ?
N1A N2A B1A 119.3(2) . . ?
N1A C1A C2A 110.9(3) . . ?
N1A C1A H1A 124.6 . . ?
C2A C1A H1A 124.6 . . ?
C3A C2A C1A 104.3(2) . . ?
C3A C2A H2A 127.9 . . ?
C1A C2A H2A 127.9 . . ?
N2A C3A C2A 108.8(2) . . ?
N2A C3A H3A 125.6 . . ?
C2A C3A H3A 125.6 . . ?
C4A N3A N4A 107.2(2) . . ?
C4A N3A Cu1A 132.3(2) . . ?
N4A N3A Cu1A 119.41(16) . . ?
C6A N4A N3A 109.0(2) . . ?
C6A N4A B1A 128.5(2) . . ?
N3A N4A B1A 122.5(2) . . ?
N3A C4A C5A 110.1(3) . . ?
N3A C4A H4A 124.9 . . ?
C5A C4A H4A 124.9 . . ?
C6A C5A C4A 105.0(2) . . ?
C6A C5A H5A 127.5 . . ?
C4A C5A H5A 127.5 . . ?
N4A C6A C5A 108.6(2) . . ?
N4A C6A H6A 125.7 . . ?
C5A C6A H6A 125.7 . . ?
C7A N5A N6A 106.2(2) . . ?
C9A N6A N5A 109.8(2) . . ?
C9A N6A B1A 129.5(2) . . ?
N5A N6A B1A 118.8(2) . . ?
N5A C7A C8A 111.6(3) . . ?
N5A C7A H7A 124.2 . . ?
C8A C7A H7A 124.2 . . ?
C9A C8A C7A 104.3(3) . . ?
C9A C8A H8A 127.8 . . ?
C7A C8A H8A 127.8 . . ?
N6A C9A C8A 108.1(3) . . ?
N6A C9A H9A 126.0 . . ?
C8A C9A H9A 126.0 . . ?
N6A B1A N4A 109.0(2) . . ?
N6A B1A N2A 106.2(2) . . ?
N4A B1A N2A 107.7(2) . . ?
N6A B1A C10A 115.7(2) . . ?
N4A B1A C10A 107.1(2) . . ?
N2A B1A C10A 111.0(2) . . ?
C11A C10A C15A 117.3(3) . . ?
C11A C10A B1A 125.0(3) . . ?
C15A C10A B1A 117.3(2) . . ?
C12A C11A C10A 120.5(3) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C13A C12A C11A 121.5(2) . . ?
C13A C12A C16A 119.6(2) . . ?
C11A C12A C16A 118.8(2) . . ?
C12A C13A C14A 118.3(2) . . ?
C12A C13A H13A 120.9 . . ?
C14A C13A H13A 120.9 . . ?
C13A C14A C15A 121.3(3) . . ?
C13A C14A C17A 120.2(3) . . ?
C15A C14A C17A 118.5(3) . . ?
C14A C15A C10A 121.1(3) . . ?
C14A C15A H15A 119.5 . . ?
C10A C15A H15A 119.5 . . ?
F1A C16A F3A 106.4(2) . . ?
F1A C16A F2A 106.7(2) . . ?
F3A C16A F2A 105.8(2) . . ?
F1A C16A C12A 113.7(2) . . ?
F3A C16A C12A 112.0(2) . . ?
F2A C16A C12A 111.7(2) . . ?
F6A C17A F5A 106.6(3) . . ?
F6A C17A F4A 106.8(3) . . ?
F5A C17A F4A 105.2(2) . . ?
F6A C17A C14A 112.7(2) . . ?
F5A C17A C14A 112.4(2) . . ?
F4A C17A C14A 112.7(2) . . ?
N3B Cu1B N3B 180.0 . 3_675 ?
N3B Cu1B N1B 87.78(9) . . ?
N3B Cu1B N1B 92.22(9) 3_675 . ?
N3B Cu1B N1B 92.22(9) . 3_675 ?
N3B Cu1B N1B 87.78(9) 3_675 3_675 ?
N1B Cu1B N1B 180.0 . 3_675 ?
N3B Cu1B N5B 98.98(9) . 3_675 ?
N3B Cu1B N5B 81.02(9) 3_675 3_675 ?
N1B Cu1B N5B 94.25(8) . 3_675 ?
N1B Cu1B N5B 85.75(8) 3_675 3_675 ?
N3B Cu1B N5B 81.02(9) . . ?
N3B Cu1B N5B 98.98(9) 3_675 . ?
N1B Cu1B N5B 85.75(8) . . ?
N1B Cu1B N5B 94.25(8) 3_675 . ?
N5B Cu1B N5B 180.0 3_675 . ?
C1B N1B N2B 107.3(2) . . ?
C1B N1B Cu1B 130.42(19) . . ?
N2B N1B Cu1B 122.24(17) . . ?
C3B N2B N1B 108.4(2) . . ?
C3B N2B B1B 130.7(2) . . ?
N1B N2B B1B 120.1(2) . . ?
N1B C1B C2B 110.4(3) . . ?
N1B C1B H1B 124.8 . . ?
C2B C1B H1B 124.8 . . ?
C3B C2B C1B 104.7(3) . . ?
C3B C2B H2B 127.7 . . ?
C1B C2B H2B 127.7 . . ?
N2B C3B C2B 109.2(2) . . ?
N2B C3B H3B 125.4 . . ?
C2B C3B H3B 125.4 . . ?
C4B N3B N4B 107.1(2) . . ?
C4B N3B Cu1B 131.6(2) . . ?
N4B N3B Cu1B 120.07(16) . . ?
C6B N4B N3B 109.0(2) . . ?
C6B N4B B1B 128.3(2) . . ?
N3B N4B B1B 122.6(2) . . ?
N3B C4B C5B 110.3(3) . . ?
N3B C4B H4B 124.9 . . ?
C5B C4B H4B 124.9 . . ?
C6B C5B C4B 104.3(2) . . ?
C6B C5B H5B 127.8 . . ?
C4B C5B H5B 127.8 . . ?
N4B C6B C5B 109.2(2) . . ?
N4B C6B H6B 125.4 . . ?
C5B C6B H6B 125.4 . . ?
C7B N5B N6B 105.8(2) . . ?
C7B N5B Cu1B 128.9(2) . . ?
N6B N5B Cu1B 111.82(16) . . ?
C9B N6B N5B 109.7(2) . . ?
C9B N6B B1B 130.0(2) . . ?
N5B N6B B1B 118.5(2) . . ?
N5B C7B C8B 111.4(3) . . ?
N5B C7B H7B 124.3 . . ?
C8B C7B H7B 124.3 . . ?
C9B C8B C7B 105.1(3) . . ?
C9B C8B H8B 127.5 . . ?
C7B C8B H8B 127.5 . . ?
N6B C9B C8B 108.1(3) . . ?
N6B C9B H9B 126.0 . . ?
C8B C9B H9B 126.0 . . ?
N6B B1B N2B 105.9(2) . . ?
N6B B1B N4B 108.8(2) . . ?
N2B B1B N4B 107.7(2) . . ?
N6B B1B C10B 115.7(2) . . ?
N2B B1B C10B 111.3(2) . . ?
N4B B1B C10B 107.2(2) . . ?
C15B C10B C11B 116.2(3) . . ?
C15B C10B B1B 119.7(2) . . ?
C11B C10B B1B 123.6(3) . . ?
C12B C11B C10B 121.1(3) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C13B C12B C11B 121.7(3) . . ?
C13B C12B C16B 118.5(3) . . ?
C11B C12B C16B 119.7(2) . . ?
C12B C13B C14B 117.8(3) . . ?
C12B C13B H13B 121.1 . . ?
C14B C13B H13B 121.1 . . ?
C13B C14B C15B 120.9(3) . . ?
C13B C14B C17B 119.7(3) . . ?
C15B C14B C17B 119.4(3) . . ?
C14B C15B C10B 122.2(3) . . ?
C14B C15B H15B 118.9 . . ?
C10B C15B H15B 118.9 . . ?
F2B C16B F3B 106.6(3) . . ?
F2B C16B F1B 107.0(2) . . ?
F3B C16B F1B 106.3(2) . . ?
F2B C16B C12B 112.9(2) . . ?
F3B C16B C12B 111.7(2) . . ?
F1B C16B C12B 111.9(3) . . ?
F6B C17B F5B 107.4(3) . . ?
F6B C17B F4B 107.2(3) . . ?
F5B C17B F4B 104.5(2) . . ?
F6B C17B C14B 112.8(2) . . ?
F5B C17B C14B 113.0(2) . . ?
F4B C17B C14B 111.4(3) . . ?
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
Cu1A N3A 1.990(2) 3_756 ?
Cu1A N3A 1.990(2) . ?
Cu1A N1A 2.006(2) . ?
Cu1A N1A 2.006(2) 3_756 ?
N1A C1A 1.334(4) . ?
N1A N2A 1.356(3) . ?
N2A C3A 1.339(3) . ?
N2A B1A 1.566(4) . ?
C1A C2A 1.385(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.379(4) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
N3A C4A 1.333(3) . ?
N3A N4A 1.362(3) . ?
N4A C6A 1.354(3) . ?
N4A B1A 1.565(3) . ?
C4A C5A 1.395(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N5A C7A 1.324(4) . ?
N5A N6A 1.364(3) . ?
N6A C9A 1.357(3) . ?
N6A B1A 1.555(4) . ?
C7A C8A 1.395(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
B1A C10A 1.613(4) . ?
C10A C11A 1.404(4) . ?
C10A C15A 1.408(4) . ?
C11A C12A 1.394(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.384(4) . ?
C12A C16A 1.499(4) . ?
C13A C14A 1.384(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.386(4) . ?
C14A C17A 1.509(4) . ?
C15A H15A 0.9500 . ?
C16A F1A 1.331(3) . ?
C16A F3A 1.341(3) . ?
C16A F2A 1.347(3) . ?
C17A F6A 1.323(3) . ?
C17A F5A 1.333(3) . ?
C17A F4A 1.339(4) . ?
Cu1B N3B 1.988(2) . ?
Cu1B N3B 1.988(2) 3_675 ?
Cu1B N1B 2.009(2) . ?
Cu1B N1B 2.009(2) 3_675 ?
Cu1B N5B 2.475(3) 3_675 ?
Cu1B N5B 2.475(3) . ?
N1B C1B 1.332(3) . ?
N1B N2B 1.368(3) . ?
N2B C3B 1.357(3) . ?
N2B B1B 1.563(4) . ?
C1B C2B 1.395(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.373(4) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
N3B C4B 1.330(3) . ?
N3B N4B 1.367(3) . ?
N4B C6B 1.348(3) . ?
N4B B1B 1.567(3) . ?
C4B C5B 1.408(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.376(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N5B C7B 1.334(4) . ?
N5B N6B 1.368(3) . ?
N6B C9B 1.362(3) . ?
N6B B1B 1.538(4) . ?
C7B C8B 1.389(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.370(4) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
B1B C10B 1.613(4) . ?
C10B C15B 1.393(4) . ?
C10B C11B 1.410(4) . ?
C11B C12B 1.387(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.381(4) . ?
C12B C16B 1.512(4) . ?
C13B C14B 1.386(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.388(4) . ?
C14B C17B 1.503(4) . ?
C15B H15B 0.9500 . ?
C16B F2B 1.332(3) . ?
C16B F3B 1.337(3) . ?
C16B F1B 1.340(4) . ?
C17B F6B 1.315(4) . ?
C17B F5B 1.333(4) . ?
C17B F4B 1.341(4) . ?
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
_geom_torsion_publ_flag
C1A N1A N2A C3A -1.5(3) . . . . ?
Cu1A N1A N2A C3A 177.28(18) . . . . ?
C1A N1A N2A B1A -171.7(2) . . . . ?
Cu1A N1A N2A B1A 7.0(3) . . . . ?
N2A N1A C1A C2A 1.0(3) . . . . ?
Cu1A N1A C1A C2A -177.6(2) . . . . ?
N1A C1A C2A C3A -0.1(3) . . . . ?
N1A N2A C3A C2A 1.4(3) . . . . ?
B1A N2A C3A C2A 170.2(3) . . . . ?
C1A C2A C3A N2A -0.8(3) . . . . ?
C4A N3A N4A C6A 0.3(3) . . . . ?
Cu1A N3A N4A C6A -169.13(19) . . . . ?
C4A N3A N4A B1A -179.0(3) . . . . ?
Cu1A N3A N4A B1A 11.5(3) . . . . ?
N4A N3A C4A C5A -0.4(4) . . . . ?
Cu1A N3A C4A C5A 167.1(2) . . . . ?
N3A C4A C5A C6A 0.3(4) . . . . ?
N3A N4A C6A C5A -0.1(3) . . . . ?
B1A N4A C6A C5A 179.2(3) . . . . ?
C4A C5A C6A N4A -0.1(4) . . . . ?
C7A N5A N6A C9A 2.2(3) . . . . ?
C7A N5A N6A B1A 167.9(2) . . . . ?
N6A N5A C7A C8A -0.9(3) . . . . ?
N5A C7A C8A C9A -0.8(3) . . . . ?
N5A N6A C9A C8A -2.8(3) . . . . ?
B1A N6A C9A C8A -166.5(3) . . . . ?
C7A C8A C9A N6A 2.1(3) . . . . ?
C9A N6A B1A N4A -161.4(3) . . . . ?
N5A N6A B1A N4A 36.1(3) . . . . ?
C9A N6A B1A N2A 82.8(3) . . . . ?
N5A N6A B1A N2A -79.7(3) . . . . ?
C9A N6A B1A C10A -40.7(4) . . . . ?
N5A N6A B1A C10A 156.7(2) . . . . ?
C6A N4A B1A N6A 110.9(3) . . . . ?
N3A N4A B1A N6A -69.8(3) . . . . ?
C6A N4A B1A N2A -134.3(3) . . . . ?
N3A N4A B1A N2A 45.0(3) . . . . ?
C6A N4A B1A C10A -14.9(4) . . . . ?
N3A N4A B1A C10A 164.3(2) . . . . ?
C3A N2A B1A N6A -106.0(3) . . . . ?
N1A N2A B1A N6A 61.9(3) . . . . ?
C3A N2A B1A N4A 137.4(3) . . . . ?
N1A N2A B1A N4A -54.7(3) . . . . ?
C3A N2A B1A C10A 20.5(4) . . . . ?
N1A N2A B1A C10A -171.6(2) . . . . ?
N6A B1A C10A C11A -13.1(4) . . . . ?
N4A B1A C10A C11A 108.6(3) . . . . ?
N2A B1A C10A C11A -134.2(3) . . . . ?
N6A B1A C10A C15A 173.4(2) . . . . ?
N4A B1A C10A C15A -64.8(3) . . . . ?
N2A B1A C10A C15A 52.4(3) . . . . ?
C15A C10A C11A C12A -1.5(4) . . . . ?
B1A C10A C11A C12A -174.9(2) . . . . ?
C10A C11A C12A C13A 2.1(4) . . . . ?
C10A C11A C12A C16A 177.8(2) . . . . ?
C11A C12A C13A C14A -0.8(4) . . . . ?
C16A C12A C13A C14A -176.5(2) . . . . ?
C12A C13A C14A C15A -1.0(4) . . . . ?
C12A C13A C14A C17A 178.2(3) . . . . ?
C13A C14A C15A C10A 1.6(4) . . . . ?
C17A C14A C15A C10A -177.6(2) . . . . ?
C11A C10A C15A C14A -0.4(4) . . . . ?
B1A C10A C15A C14A 173.6(2) . . . . ?
C13A C12A C16A F1A -155.4(2) . . . . ?
C11A C12A C16A F1A 28.8(3) . . . . ?
C13A C12A C16A F3A 83.9(3) . . . . ?
C11A C12A C16A F3A -91.9(3) . . . . ?
C13A C12A C16A F2A -34.6(3) . . . . ?
C11A C12A C16A F2A 149.6(2) . . . . ?
C13A C14A C17A F6A -19.1(4) . . . . ?
C15A C14A C17A F6A 160.2(3) . . . . ?
C13A C14A C17A F5A -139.6(3) . . . . ?
C15A C14A C17A F5A 39.7(4) . . . . ?
C13A C14A C17A F4A 101.9(3) . . . . ?
C15A C14A C17A F4A -78.9(3) . . . . ?
C1B N1B N2B C3B -1.6(3) . . . . ?
Cu1B N1B N2B C3B 175.67(18) . . . . ?
C1B N1B N2B B1B -172.6(2) . . . . ?
Cu1B N1B N2B B1B 4.7(3) . . . . ?
N2B N1B C1B C2B 1.3(3) . . . . ?
Cu1B N1B C1B C2B -175.6(2) . . . . ?
N1B C1B C2B C3B -0.5(3) . . . . ?
N1B N2B C3B C2B 1.3(3) . . . . ?
B1B N2B C3B C2B 171.0(3) . . . . ?
C1B C2B C3B N2B -0.5(3) . . . . ?
C4B N3B N4B C6B 0.6(3) . . . . ?
Cu1B N3B N4B C6B -168.28(18) . . . . ?
C4B N3B N4B B1B -179.8(2) . . . . ?
Cu1B N3B N4B B1B 11.3(3) . . . . ?
N4B N3B C4B C5B -0.7(3) . . . . ?
Cu1B N3B C4B C5B 166.5(2) . . . . ?
N3B C4B C5B C6B 0.4(4) . . . . ?
N3B N4B C6B C5B -0.3(3) . . . . ?
B1B N4B C6B C5B -179.9(3) . . . . ?
C4B C5B C6B N4B -0.1(3) . . . . ?
C7B N5B N6B C9B 2.1(3) . . . . ?
Cu1B N5B N6B C9B -142.54(18) . . . . ?
C7B N5B N6B B1B 168.3(2) . . . . ?
Cu1B N5B N6B B1B 23.6(3) . . . . ?
N6B N5B C7B C8B -1.2(3) . . . . ?
Cu1B N5B C7B C8B 135.1(2) . . . . ?
N5B C7B C8B C9B -0.1(3) . . . . ?
N5B N6B C9B C8B -2.2(3) . . . . ?
B1B N6B C9B C8B -166.3(3) . . . . ?
C7B C8B C9B N6B 1.4(3) . . . . ?
C9B N6B B1B N2B 86.4(3) . . . . ?
N5B N6B B1B N2B -76.5(3) . . . . ?
C9B N6B B1B N4B -158.1(3) . . . . ?
N5B N6B B1B N4B 39.0(3) . . . . ?
C9B N6B B1B C10B -37.4(4) . . . . ?
N5B N6B B1B C10B 159.7(2) . . . . ?
C3B N2B B1B N6B -104.9(3) . . . . ?
N1B N2B B1B N6B 63.7(3) . . . . ?
C3B N2B B1B N4B 138.8(3) . . . . ?
N1B N2B B1B N4B -52.5(3) . . . . ?
C3B N2B B1B C10B 21.5(4) . . . . ?
N1B N2B B1B C10B -169.8(2) . . . . ?
C6B N4B B1B N6B 109.4(3) . . . . ?
N3B N4B B1B N6B -70.1(3) . . . . ?
C6B N4B B1B N2B -136.3(3) . . . . ?
N3B N4B B1B N2B 44.2(3) . . . . ?
C6B N4B B1B C10B -16.4(4) . . . . ?
N3B N4B B1B C10B 164.1(2) . . . . ?
N6B B1B C10B C15B 164.6(2) . . . . ?
N2B B1B C10B C15B 43.7(3) . . . . ?
N4B B1B C10B C15B -73.8(3) . . . . ?
N6B B1B C10B C11B -23.0(4) . . . . ?
N2B B1B C10B C11B -143.9(2) . . . . ?
N4B B1B C10B C11B 98.6(3) . . . . ?
C15B C10B C11B C12B -1.6(4) . . . . ?
B1B C10B C11B C12B -174.2(2) . . . . ?
C10B C11B C12B C13B 0.4(4) . . . . ?
C10B C11B C12B C16B 177.8(3) . . . . ?
C11B C12B C13B C14B 0.2(4) . . . . ?
C16B C12B C13B C14B -177.2(3) . . . . ?
C12B C13B C14B C15B 0.6(4) . . . . ?
C12B C13B C14B C17B -178.9(3) . . . . ?
C13B C14B C15B C10B -1.9(4) . . . . ?
C17B C14B C15B C10B 177.6(3) . . . . ?
C11B C10B C15B C14B 2.4(4) . . . . ?
B1B C10B C15B C14B 175.3(2) . . . . ?
C13B C12B C16B F2B -19.4(4) . . . . ?
C11B C12B C16B F2B 163.1(3) . . . . ?
C13B C12B C16B F3B 100.8(3) . . . . ?
C11B C12B C16B F3B -76.7(3) . . . . ?
C13B C12B C16B F1B -140.2(3) . . . . ?
C11B C12B C16B F1B 42.3(4) . . . . ?
C13B C14B C17B F6B -11.2(4) . . . . ?
C15B C14B C17B F6B 169.3(3) . . . . ?
C13B C14B C17B F5B -133.3(3) . . . . ?
C15B C14B C17B F5B 47.2(4) . . . . ?
C13B C14B C17B F4B 109.4(3) . . . . ?
C15B C14B C17B F4B -70.1(3) . . . . ?
