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#$Date: 2025-03-04 22:23:36 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717697.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_7717697
loop_
_publ_author_name
'Hsieh, Chang-Chih'
'Chen, Chia-Wei'
'Chiang, Ming-Hsi'
'Horng, Yih-Chern'
_publ_section_title
;
 Cu(II)-mediated tautomerization for the pyrazole-nitrile coupling
 reaction.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1334
_journal_page_last               1342
_journal_paper_doi               10.1039/d4dt02904f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C18 H30 B2 Cu F8 N6'
_chemical_formula_weight         567.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-12-04 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3023(4)
_cell_length_b                   7.10072(7)
_cell_length_c                   11.71542(15)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4100
_cell_measurement_theta_min      2.7990
_cell_volume                     2603.97(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17905
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.841
_diffrn_reflns_theta_min         2.823
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(17)
_refine_ls_extinction_coef       0.00038(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0325
_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)+(0.0428P)²+0.6947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.833
_reflns_number_gt                4551
_reflns_number_total             4862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02904f2.cif
_cod_data_source_block           1e''
_cod_depositor_comments
'Adding full bibliography for 7717689--7717702.cif.'
_cod_database_code               7717697
_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   0.683
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
F8 F 0.61321(8) 0.9884(4) 0.3561(2) 0.0525(7) Uani 1 1 d . . . . .
B2 B 0.57789(13) 1.0775(6) 0.3097(4) 0.0336(9) Uani 1 1 d . . . . .
F7 F 0.56330(10) 0.9807(3) 0.2172(3) 0.0656(9) Uani 1 1 d . . . . .
F5 F 0.58890(9) 1.2589(3) 0.2744(2) 0.0527(7) Uani 1 1 d . . . . .
F6 F 0.54601(9) 1.0937(4) 0.3905(3) 0.0655(8) Uani 1 1 d . . . . .
B1 B 0.66965(14) 0.3713(6) 0.6866(4) 0.0330(9) Uani 1 1 d . . . . .
C12 C 0.74976(11) 0.6856(5) 0.4237(3) 0.0283(7) Uani 1 1 d . . . . .
H12 H 0.7707 0.6162 0.3829 0.034 Uiso 1 1 calc R U . . .
C11 C 0.75703(9) 0.8381(4) 0.4924(4) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.71601(11) 0.8892(5) 0.5331(3) 0.0285(7) Uani 1 1 d . . . . .
H10 H 0.7107 0.9916 0.5833 0.034 Uiso 1 1 calc R U . . .
C17 C 0.68169(11) 0.5122(5) 0.3714(3) 0.0289(8) Uani 1 1 d . . . . .
C18 C 0.70422(12) 0.3663(6) 0.3033(4) 0.0420(10) Uani 1 1 d . . . . .
H18A H 0.6832 0.2877 0.2637 0.063 Uiso 1 1 calc R U . . .
H18B H 0.7215 0.2876 0.3542 0.063 Uiso 1 1 calc R U . . .
H18C H 0.7228 0.4275 0.2472 0.063 Uiso 1 1 calc R U . . .
C13 C 0.79930(10) 0.9281(5) 0.5228(3) 0.0338(9) Uani 1 1 d . . . . .
C16 C 0.83402(12) 0.8623(6) 0.4390(5) 0.0522(12) Uani 1 1 d . . . . .
H16A H 0.8260 0.8987 0.3612 0.078 Uiso 1 1 calc R U . . .
H16B H 0.8368 0.7250 0.4433 0.078 Uiso 1 1 calc R U . . .
H16C H 0.8613 0.9211 0.4591 0.078 Uiso 1 1 calc R U . . .
C15 C 0.79592(11) 1.1429(5) 0.5148(4) 0.0434(10) Uani 1 1 d . . . . .
H15A H 0.7716 1.1864 0.5605 0.065 Uiso 1 1 calc R U . . .
H15B H 0.7917 1.1796 0.4349 0.065 Uiso 1 1 calc R U . . .
H15C H 0.8223 1.2001 0.5437 0.065 Uiso 1 1 calc R U . . .
C14 C 0.81092(17) 0.8732(8) 0.6442(5) 0.0641(15) Uani 1 1 d . . . . .
H14A H 0.8158 0.7370 0.6480 0.096 Uiso 1 1 calc R U . . .
H14B H 0.7875 0.9077 0.6957 0.096 Uiso 1 1 calc R U . . .
H14C H 0.8370 0.9396 0.6672 0.096 Uiso 1 1 calc R U . . .
C1 C 0.53281(11) 0.5560(5) 0.4564(3) 0.0298(7) Uani 1 1 d . . . . .
H1 H 0.5387 0.4533 0.4067 0.036 Uiso 1 1 calc R U . . .
C2 C 0.49126(9) 0.6105(4) 0.4920(4) 0.0277(6) Uani 1 1 d . . . . .
C3 C 0.49809(11) 0.7624(5) 0.5615(3) 0.0289(7) Uani 1 1 d . . . . .
H3 H 0.4767 0.8338 0.5992 0.035 Uiso 1 1 calc R U . . .
C8 C 0.56572(11) 0.9294(4) 0.6218(3) 0.0267(7) Uani 1 1 d . . . . .
C9 C 0.54303(13) 1.0769(5) 0.6887(4) 0.0427(10) Uani 1 1 d . . . . .
H9A H 0.5640 1.1604 0.7247 0.064 Uiso 1 1 calc R U . . .
H9B H 0.5255 1.0170 0.7478 0.064 Uiso 1 1 calc R U . . .
H9C H 0.5247 1.1503 0.6377 0.064 Uiso 1 1 calc R U . . .
C4 C 0.44953(11) 0.5138(5) 0.4641(4) 0.0341(9) Uani 1 1 d . . . . .
C5 C 0.45125(13) 0.4300(6) 0.3435(5) 0.0486(11) Uani 1 1 d . . . . .
H5A H 0.4731 0.3313 0.3406 0.073 Uiso 1 1 calc R U . . .
H5B H 0.4584 0.5293 0.2886 0.073 Uiso 1 1 calc R U . . .
H5C H 0.4234 0.3758 0.3242 0.073 Uiso 1 1 calc R U . . .
C7 C 0.41255(12) 0.6561(6) 0.4700(4) 0.0444(10) Uani 1 1 d . . . . .
H7A H 0.4183 0.7609 0.4177 0.067 Uiso 1 1 calc R U . . .
H7B H 0.4100 0.7043 0.5480 0.067 Uiso 1 1 calc R U . . .
H7C H 0.3859 0.5939 0.4479 0.067 Uiso 1 1 calc R U . . .
C6 C 0.44215(16) 0.3573(8) 0.5518(6) 0.079(2) Uani 1 1 d . . . . .
H6A H 0.4413 0.4118 0.6286 0.118 Uiso 1 1 calc R U . . .
H6B H 0.4655 0.2655 0.5471 0.118 Uiso 1 1 calc R U . . .
H6C H 0.4149 0.2944 0.5357 0.118 Uiso 1 1 calc R U . . .
Cu1 Cu 0.62416(2) 0.72051(6) 0.49862(6) 0.02603(14) Uani 1 1 d . . . . .
F1 F 0.63436(9) 0.4675(4) 0.6475(2) 0.0593(8) Uani 1 1 d . . . . .
F4 F 0.65769(10) 0.1898(3) 0.7180(3) 0.0636(8) Uani 1 1 d . . . . .
F3 F 0.70021(10) 0.3602(5) 0.6043(3) 0.0820(11) Uani 1 1 d . . . . .
F2 F 0.68522(10) 0.4551(4) 0.7826(3) 0.0734(9) Uani 1 1 d . . . . .
N5 N 0.70676(8) 0.6515(4) 0.4244(2) 0.0258(6) Uani 1 1 d . . . . .
N4 N 0.68602(8) 0.7765(3) 0.4924(3) 0.0264(5) Uani 1 1 d . . . . .
N6 N 0.64224(9) 0.5259(4) 0.3888(3) 0.0288(6) Uani 1 1 d . . . . .
H6 H 0.6237 0.4527 0.3539 0.035 Uiso 1 1 calc R U . . .
N2 N 0.54095(8) 0.7933(4) 0.5669(3) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.56221(8) 0.6663(3) 0.5012(3) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.60567(9) 0.9143(4) 0.6071(3) 0.0269(6) Uani 1 1 d . . . . .
H3A H 0.6240 0.9865 0.6434 0.032 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
B2 F8 Cu1 134.8(2) . . ?
F7 B2 F6 110.2(4) . . ?
F7 B2 F8 110.5(3) . . ?
F6 B2 F8 110.2(4) . . ?
F7 B2 F5 108.2(4) . . ?
F6 B2 F5 107.7(3) . . ?
F8 B2 F5 109.9(3) . . ?
F3 B1 F2 111.0(4) . . ?
F3 B1 F1 110.9(4) . . ?
F2 B1 F1 110.2(3) . . ?
F3 B1 F4 108.8(3) . . ?
F2 B1 F4 106.5(4) . . ?
F1 B1 F4 109.4(3) . . ?
N5 C12 C11 107.4(3) . . ?
N5 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C11 C10 104.5(3) . . ?
C12 C11 C13 128.2(3) . . ?
C10 C11 C13 127.3(3) . . ?
N4 C10 C11 111.5(3) . . ?
N4 C10 H10 124.2 . . ?
C11 C10 H10 124.2 . . ?
N6 C17 N5 115.0(3) . . ?
N6 C17 C18 127.5(3) . . ?
N5 C17 C18 117.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C13 C14 108.8(3) . . ?
C11 C13 C15 110.2(3) . . ?
C14 C13 C15 109.3(4) . . ?
C11 C13 C16 109.8(3) . . ?
C14 C13 C16 110.5(4) . . ?
C15 C13 C16 108.2(3) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C1 C2 111.1(3) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 104.3(3) . . ?
C3 C2 C4 128.5(3) . . ?
C1 C2 C4 127.2(3) . . ?
N2 C3 C2 108.0(3) . . ?
N2 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
N3 C8 N2 115.3(3) . . ?
N3 C8 C9 127.0(3) . . ?
N2 C8 C9 117.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C4 C6 108.4(3) . . ?
C2 C4 C5 110.2(3) . . ?
C6 C4 C5 110.0(4) . . ?
C2 C4 C7 110.0(3) . . ?
C6 C4 C7 109.5(4) . . ?
C5 C4 C7 108.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 Cu1 N6 179.47(14) . . ?
N3 Cu1 N1 80.64(12) . . ?
N6 Cu1 N1 98.91(12) . . ?
N3 Cu1 N4 99.90(12) . . ?
N6 Cu1 N4 80.54(12) . . ?
N1 Cu1 N4 178.69(18) . . ?
N3 Cu1 F1 95.10(11) . . ?
N6 Cu1 F1 85.17(11) . . ?
N1 Cu1 F1 88.58(12) . . ?
N4 Cu1 F1 92.56(11) . . ?
N3 Cu1 F8 82.03(11) . . ?
N6 Cu1 F8 97.70(12) . . ?
N1 Cu1 F8 91.33(11) . . ?
N4 Cu1 F8 87.57(11) . . ?
F1 Cu1 F8 177.10(11) . . ?
B1 F1 Cu1 133.2(3) . . ?
N4 N5 C12 111.0(3) . . ?
N4 N5 C17 116.9(3) . . ?
C12 N5 C17 132.1(3) . . ?
C10 N4 N5 105.5(3) . . ?
C10 N4 Cu1 143.4(3) . . ?
N5 N4 Cu1 111.00(19) . . ?
C17 N6 Cu1 116.3(3) . . ?
C17 N6 H6 121.9 . . ?
Cu1 N6 H6 121.9 . . ?
N1 N2 C3 110.4(3) . . ?
N1 N2 C8 116.6(3) . . ?
C3 N2 C8 132.9(3) . . ?
C1 N1 N2 106.2(3) . . ?
C1 N1 Cu1 142.6(3) . . ?
N2 N1 Cu1 111.1(2) . . ?
C8 N3 Cu1 116.0(2) . . ?
C8 N3 H3A 122.0 . . ?
Cu1 N3 H3A 122.0 . . ?
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
F8 B2 1.385(5) . ?
F8 Cu1 2.554(3) . ?
B2 F7 1.362(5) . ?
B2 F6 1.381(5) . ?
B2 F5 1.396(5) . ?
B1 F3 1.361(5) . ?
B1 F2 1.362(5) . ?
B1 F1 1.377(5) . ?
B1 F4 1.391(5) . ?
C12 N5 1.368(4) . ?
C12 C11 1.369(5) . ?
C12 H12 0.9500 . ?
C11 C10 1.417(4) . ?
C11 C13 1.512(4) . ?
C10 N4 1.322(4) . ?
C10 H10 0.9500 . ?
C17 N6 1.256(5) . ?
C17 N5 1.407(4) . ?
C17 C18 1.485(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 C14 1.518(6) . ?
C13 C15 1.532(5) . ?
C13 C16 1.538(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 N1 1.318(4) . ?
C1 C2 1.420(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(5) . ?
C2 C4 1.512(4) . ?
C3 N2 1.361(4) . ?
C3 H3 0.9500 . ?
C8 N3 1.267(4) . ?
C8 N2 1.396(4) . ?
C8 C9 1.488(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 C6 1.530(6) . ?
C4 C5 1.534(6) . ?
C4 C7 1.538(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Cu1 N3 1.960(3) . ?
Cu1 N6 1.971(3) . ?
Cu1 N1 1.977(2) . ?
Cu1 N4 1.978(3) . ?
Cu1 F1 2.525(3) . ?
N5 N4 1.358(4) . ?
N6 H6 0.8800 . ?
N2 N1 1.360(4) . ?
N3 H3A 0.8800 . ?
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
Cu1 F8 B2 F7 -85.1(5) . . . . ?
Cu1 F8 B2 F6 37.0(5) . . . . ?
Cu1 F8 B2 F5 155.5(3) . . . . ?
N5 C12 C11 C10 0.3(4) . . . . ?
N5 C12 C11 C13 178.0(3) . . . . ?
C12 C11 C10 N4 0.0(4) . . . . ?
C13 C11 C10 N4 -177.7(4) . . . . ?
C12 C11 C13 C14 -104.7(5) . . . . ?
C10 C11 C13 C14 72.5(5) . . . . ?
C12 C11 C13 C15 135.5(4) . . . . ?
C10 C11 C13 C15 -47.3(5) . . . . ?
C12 C11 C13 C16 16.4(6) . . . . ?
C10 C11 C13 C16 -166.5(4) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
N1 C1 C2 C4 -176.7(4) . . . . ?
C1 C2 C3 N2 -0.6(4) . . . . ?
C4 C2 C3 N2 176.2(4) . . . . ?
C3 C2 C4 C6 -90.1(5) . . . . ?
C1 C2 C4 C6 86.0(5) . . . . ?
C3 C2 C4 C5 149.5(4) . . . . ?
C1 C2 C4 C5 -34.4(5) . . . . ?
C3 C2 C4 C7 29.6(6) . . . . ?
C1 C2 C4 C7 -154.3(4) . . . . ?
F3 B1 F1 Cu1 -27.6(5) . . . . ?
F2 B1 F1 Cu1 95.7(4) . . . . ?
F4 B1 F1 Cu1 -147.6(3) . . . . ?
C11 C12 N5 N4 -0.5(4) . . . . ?
C11 C12 N5 C17 -178.7(4) . . . . ?
N6 C17 N5 N4 3.6(5) . . . . ?
C18 C17 N5 N4 -175.8(3) . . . . ?
N6 C17 N5 C12 -178.4(4) . . . . ?
C18 C17 N5 C12 2.2(6) . . . . ?
C11 C10 N4 N5 -0.3(4) . . . . ?
C11 C10 N4 Cu1 176.7(3) . . . . ?
C12 N5 N4 C10 0.5(4) . . . . ?
C17 N5 N4 C10 179.0(3) . . . . ?
C12 N5 N4 Cu1 -177.6(2) . . . . ?
C17 N5 N4 Cu1 0.9(4) . . . . ?
N5 C17 N6 Cu1 -6.3(4) . . . . ?
C18 C17 N6 Cu1 173.0(3) . . . . ?
C2 C3 N2 N1 0.9(4) . . . . ?
C2 C3 N2 C8 178.2(4) . . . . ?
N3 C8 N2 N1 -2.5(5) . . . . ?
C9 C8 N2 N1 176.4(3) . . . . ?
N3 C8 N2 C3 -179.7(4) . . . . ?
C9 C8 N2 C3 -0.8(6) . . . . ?
C2 C1 N1 N2 0.4(4) . . . . ?
C2 C1 N1 Cu1 -174.2(3) . . . . ?
C3 N2 N1 C1 -0.8(4) . . . . ?
C8 N2 N1 C1 -178.6(3) . . . . ?
C3 N2 N1 Cu1 175.7(2) . . . . ?
C8 N2 N1 Cu1 -2.1(4) . . . . ?
N2 C8 N3 Cu1 6.0(4) . . . . ?
C9 C8 N3 Cu1 -172.8(3) . . . . ?
