#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302660.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_4302660
loop_
_publ_author_name
'Peter Comba'
'Christina Haaf'
'Hubert Wadepohl'
_publ_section_title
;
Novel Bispidine Ligands and Their First-Row Transition Metal Complexes:
Trigonal Bipyramidal and Trigonal Prismatic Geometries
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6604
_journal_page_last               6614
_journal_paper_doi               10.1021/ic900571v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H44 B2 Cu F8 N6 O'
_chemical_formula_weight         765.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_code                co_ch1
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.629(17)
_cell_angle_beta                 99.844(8)
_cell_angle_gamma                93.785(11)
_cell_formula_units_Z            2
_cell_length_a                   10.053(6)
_cell_length_b                   11.989(7)
_cell_length_c                   15.407(8)
_cell_measurement_reflns_used    6155
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.26
_cell_volume                     1789.1(18)
_computing_cell_refinement
;

SAINT (Bruker AXS, 1997-2008). Includes estimated systematic errors

 of the unit cell constants from Monte Carlo simulations.

;
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2008)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29116
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.37
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

multi-scan from symmetry-related measurements (Blessing 1995)

SADABS (Sheldrick & Bruker AXS, 2004-2008)

;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+2.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                4175
_reflns_number_total             6340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900571v_si_001_03.cif
_cod_data_source_block           co_ch1
_cod_original_cell_volume        1789.2(18)
_cod_database_code               4302660
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               386
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7509(6) 0.7161(6) 0.0831(4) 0.0670(17) Uani 1 1 d D . .
B2 B 0.6820(7) 0.3301(6) 0.3635(4) 0.0651(17) Uani 1 1 d . . .
C1 C 0.3643(4) 0.6125(3) 0.1406(3) 0.0406(10) Uani 1 1 d . . .
H1A H 0.2966 0.5650 0.0935 0.049 Uiso 1 1 calc R . .
H1B H 0.4396 0.6344 0.1133 0.049 Uiso 1 1 calc R . .
C2 C 0.3020(4) 0.7213(3) 0.1783(3) 0.0357(9) Uani 1 1 d . . .
C3 C 0.4056(4) 0.7909(3) 0.2559(3) 0.0345(9) Uani 1 1 d . . .
C4 C 0.4453(4) 0.7245(3) 0.3301(3) 0.0360(9) Uani 1 1 d . . .
C5 C 0.5040(4) 0.6167(3) 0.2877(3) 0.0406(10) Uani 1 1 d . . .
H5A H 0.5881 0.6397 0.2700 0.049 Uiso 1 1 calc R . .
H5B H 0.5260 0.5712 0.3332 0.049 Uiso 1 1 calc R . .
C6 C 0.1773(4) 0.6927(3) 0.2180(3) 0.0386(10) Uani 1 1 d . . .
H6A H 0.1419 0.7632 0.2412 0.046 Uiso 1 1 calc R . .
H6B H 0.1077 0.6488 0.1702 0.046 Uiso 1 1 calc R . .
C7 C 0.3137(4) 0.6941(4) 0.3636(3) 0.0395(10) Uani 1 1 d . . .
H7A H 0.3348 0.6504 0.4104 0.047 Uiso 1 1 calc R . .
H7B H 0.2801 0.7640 0.3900 0.047 Uiso 1 1 calc R . .
C8 C 0.0752(4) 0.5987(4) 0.3266(3) 0.0463(11) Uani 1 1 d . . .
C9 C 0.1133(5) 0.5274(4) 0.3976(3) 0.0501(11) Uani 1 1 d . . .
H9A H 0.1752 0.5739 0.4486 0.060 Uiso 1 1 calc R . .
H9B H 0.0323 0.5034 0.4184 0.060 Uiso 1 1 calc R . .
C10 C 0.0751(5) 0.3260(4) 0.3256(4) 0.0627(14) Uani 1 1 d . . .
H10A H 0.0096 0.3252 0.3651 0.075 Uiso 1 1 calc R . .
H10B H 0.1199 0.2567 0.3249 0.075 Uiso 1 1 calc R . .
C11 C -0.0007(5) 0.3257(4) 0.2304(4) 0.0617(14) Uani 1 1 d . . .
H11A H 0.0215 0.2611 0.1894 0.074 Uiso 1 1 calc R . .
H11B H -0.0976 0.3164 0.2293 0.074 Uiso 1 1 calc R . .
C12 C -0.0263(5) 0.5283(4) 0.2474(3) 0.0506(11) Uani 1 1 d . . .
H12A H -0.1040 0.4991 0.2691 0.061 Uiso 1 1 calc R . .
H12B H -0.0581 0.5770 0.2061 0.061 Uiso 1 1 calc R . .
C13 C 0.4977(5) 0.4593(4) 0.1656(3) 0.0500(11) Uani 1 1 d . . .
H13A H 0.4430 0.4116 0.1130 0.075 Uiso 1 1 calc R . .
H13B H 0.5316 0.4131 0.2075 0.075 Uiso 1 1 calc R . .
H13C H 0.5724 0.4990 0.1489 0.075 Uiso 1 1 calc R . .
C14 C 0.2647(5) 0.7871(3) 0.1027(3) 0.0406(10) Uani 1 1 d . . .
C15 C 0.1367(5) 0.8220(4) 0.0816(3) 0.0533(12) Uani 1 1 d . . .
H15 H 0.0706 0.8053 0.1140 0.064 Uiso 1 1 calc R . .
C16 C 0.1056(6) 0.8810(4) 0.0133(4) 0.0700(15) Uani 1 1 d . . .
H16 H 0.0184 0.9025 -0.0005 0.084 Uiso 1 1 calc R . .
C17 C 0.1999(7) 0.9077(5) -0.0333(4) 0.0796(18) Uani 1 1 d . . .
H17 H 0.1789 0.9491 -0.0784 0.096 Uiso 1 1 calc R . .
C18 C 0.3275(7) 0.8739(5) -0.0143(4) 0.0799(18) Uani 1 1 d . . .
H18 H 0.3923 0.8911 -0.0476 0.096 Uiso 1 1 calc R . .
C19 C 0.3606(6) 0.8145(4) 0.0538(3) 0.0603(13) Uani 1 1 d . . .
H19 H 0.4478 0.7929 0.0668 0.072 Uiso 1 1 calc R . .
C20 C 0.5517(5) 0.7955(4) 0.4072(3) 0.0443(10) Uani 1 1 d . . .
C21 C 0.5242(6) 0.8374(4) 0.4909(3) 0.0583(13) Uani 1 1 d . . .
H21 H 0.4384 0.8200 0.5028 0.070 Uiso 1 1 calc R . .
C22 C 0.6212(7) 0.9047(5) 0.5577(4) 0.0767(17) Uani 1 1 d . . .
H22 H 0.6002 0.9318 0.6138 0.092 Uiso 1 1 calc R . .
C23 C 0.7475(7) 0.9316(5) 0.5418(5) 0.0833(19) Uani 1 1 d . . .
H23 H 0.8126 0.9778 0.5864 0.100 Uiso 1 1 calc R . .
C24 C 0.7770(6) 0.8894(5) 0.4593(5) 0.0791(17) Uani 1 1 d . . .
H24 H 0.8639 0.9058 0.4488 0.095 Uiso 1 1 calc R . .
C25 C 0.6811(5) 0.8233(4) 0.3914(4) 0.0624(14) Uani 1 1 d . . .
H25 H 0.7026 0.7974 0.3353 0.075 Uiso 1 1 calc R . .
C26 C 0.0128(5) 0.7035(4) 0.3681(3) 0.0594(13) Uani 1 1 d . . .
H26A H 0.0750 0.7450 0.4202 0.089 Uiso 1 1 calc R . .
H26B H -0.0703 0.6799 0.3854 0.089 Uiso 1 1 calc R . .
H26C H -0.0054 0.7516 0.3250 0.089 Uiso 1 1 calc R . .
C27 C 0.2785(5) 0.3964(5) 0.4357(3) 0.0625(14) Uani 1 1 d . . .
H27A H 0.2333 0.3791 0.4824 0.094 Uiso 1 1 calc R . .
H27B H 0.3462 0.4599 0.4600 0.094 Uiso 1 1 calc R . .
H27C H 0.3211 0.3312 0.4117 0.094 Uiso 1 1 calc R . .
C28 C -0.0170(6) 0.4120(5) 0.1012(4) 0.0725(16) Uani 1 1 d . . .
H28A H 0.0274 0.3518 0.0715 0.109 Uiso 1 1 calc R . .
H28B H 0.0019 0.4806 0.0797 0.109 Uiso 1 1 calc R . .
H28C H -0.1131 0.3909 0.0887 0.109 Uiso 1 1 calc R . .
C29 C 0.3182(5) 0.2229(4) 0.1936(4) 0.0592(13) Uani 1 1 d . . .
C30 C 0.3516(8) 0.1070(5) 0.1717(5) 0.106(2) Uani 1 1 d . . .
H30A H 0.3759 0.0934 0.1133 0.159 Uiso 1 1 calc R . .
H30B H 0.2745 0.0552 0.1715 0.159 Uiso 1 1 calc R . .
H30C H 0.4266 0.0952 0.2156 0.159 Uiso 1 1 calc R . .
C31 C -0.0933(12) 0.0145(7) 0.2600(5) 0.110(3) Uani 1 1 d . . .
C32 C -0.2350(10) 0.0243(7) 0.2560(5) 0.119(3) Uani 1 1 d . . .
H32A H -0.2582 0.0918 0.2340 0.178 Uiso 1 1 calc R . .
H32B H -0.2559 0.0292 0.3150 0.178 Uiso 1 1 calc R . .
H32C H -0.2862 -0.0414 0.2163 0.178 Uiso 1 1 calc R . .
Cu Cu 0.25297(6) 0.46998(4) 0.24840(4) 0.04312(19) Uani 1 1 d . . .
F1 F 0.7443(7) 0.7991(5) 0.0397(4) 0.194(3) Uani 1 1 d D A .
F2 F 0.7225(15) 0.7390(9) 0.1655(5) 0.135(6) Uani 0.516(16) 1 d PD A 1
F3 F 0.8665(9) 0.6689(13) 0.0829(11) 0.139(8) Uani 0.516(16) 1 d PD A 1
F4 F 0.6479(13) 0.6314(10) 0.0363(6) 0.161(7) Uani 0.516(16) 1 d PD A 1
F2A F 0.774(2) 0.6187(11) 0.0374(9) 0.199(10) Uani 0.484(16) 1 d PD A 2
F3A F 0.8609(12) 0.7512(11) 0.1527(9) 0.136(6) Uani 0.484(16) 1 d PD A 2
F4A F 0.6520(12) 0.7083(17) 0.1257(14) 0.206(12) Uani 0.484(16) 1 d PD A 2
F5 F 0.7596(4) 0.4274(4) 0.3615(3) 0.1167(14) Uani 1 1 d . . .
F6 F 0.7549(4) 0.2703(4) 0.4189(2) 0.1077(13) Uani 1 1 d . . .
F7 F 0.6481(6) 0.2690(4) 0.2798(3) 0.144(2) Uani 1 1 d . . .
F8 F 0.5740(4) 0.3662(4) 0.3976(4) 0.1424(19) Uani 1 1 d . . .
N1 N 0.1779(4) 0.4258(3) 0.3628(2) 0.0473(9) Uani 1 1 d . . .
N2 N 0.0336(4) 0.4319(3) 0.1990(2) 0.0516(10) Uani 1 1 d . . .
N3 N 0.2048(3) 0.6272(3) 0.2913(2) 0.0350(8) Uani 1 1 d . . .
N4 N 0.2933(4) 0.3119(3) 0.2102(3) 0.0566(11) Uani 1 1 d . . .
N6 N 0.0155(10) 0.0067(10) 0.2604(6) 0.186(5) Uani 1 1 d . . .
N7 N 0.4137(3) 0.5437(3) 0.2082(2) 0.0375(8) Uani 1 1 d . . .
O1 O 0.4467(3) 0.8891(2) 0.2604(2) 0.0512(8) 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'
O O 0.0106 0.0060 '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
F4A B1 F1 112.5(9) . . ?
F4A B1 F2A 113.8(11) . . ?
F1 B1 F2A 115.2(9) . . ?
F4A B1 F3 134.5(10) . . ?
F1 B1 F3 112.3(6) . . ?
F2A B1 F3 50.5(7) . . ?
F4A B1 F2 38.5(8) . . ?
F1 B1 F2 115.9(7) . . ?
F2A B1 F2 128.6(11) . . ?
F3 B1 F2 111.4(7) . . ?
F4A B1 F3A 102.2(10) . . ?
F1 B1 F3A 104.5(7) . . ?
F2A B1 F3A 107.1(9) . . ?
F3 B1 F3A 58.8(7) . . ?
F2 B1 F3A 64.0(7) . . ?
F4A B1 F4 67.8(9) . . ?
F1 B1 F4 106.5(7) . . ?
F2A B1 F4 56.7(8) . . ?
F3 B1 F4 106.2(8) . . ?
F2 B1 F4 103.5(6) . . ?
F3A B1 F4 148.9(8) . . ?
F7 B2 F8 113.0(6) . . ?
F7 B2 F6 110.9(6) . . ?
F8 B2 F6 110.2(5) . . ?
F7 B2 F5 108.3(6) . . ?
F8 B2 F5 105.2(6) . . ?
F6 B2 F5 109.0(5) . . ?
N7 C1 C2 114.6(3) . . ?
N7 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N7 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C6 106.0(3) . . ?
C3 C2 C14 112.0(3) . . ?
C6 C2 C14 110.7(3) . . ?
C3 C2 C1 108.0(3) . . ?
C6 C2 C1 111.5(3) . . ?
C14 C2 C1 108.7(3) . . ?
O1 C3 C2 124.1(4) . . ?
O1 C3 C4 123.9(4) . . ?
C2 C3 C4 112.0(3) . . ?
C3 C4 C20 111.2(3) . . ?
C3 C4 C5 107.0(3) . . ?
C20 C4 C5 109.8(3) . . ?
C3 C4 C7 106.5(3) . . ?
C20 C4 C7 110.8(3) . . ?
C5 C4 C7 111.3(3) . . ?
N7 C5 C4 115.3(3) . . ?
N7 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
N7 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N3 C6 C2 114.0(3) . . ?
N3 C6 H6A 108.8 . . ?
C2 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C2 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C4 113.4(3) . . ?
N3 C7 H7A 108.9 . . ?
C4 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C4 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C26 109.1(4) . . ?
C9 C8 C12 109.9(4) . . ?
C26 C8 C12 109.9(4) . . ?
C9 C8 N3 107.0(3) . . ?
C26 C8 N3 113.8(4) . . ?
C12 C8 N3 107.1(3) . . ?
N1 C9 C8 112.2(4) . . ?
N1 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 113.6(4) . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 112.7(4) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C8 112.1(4) . . ?
N2 C12 H12A 109.2 . . ?
C8 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C8 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.7(4) . . ?
C19 C14 C2 120.0(4) . . ?
C15 C14 C2 122.2(4) . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.2(5) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C25 117.9(4) . . ?
C21 C20 C4 123.0(4) . . ?
C25 C20 C4 119.0(4) . . ?
C20 C21 C22 121.4(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 118.9(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 179.6(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 177.9(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 Cu N3 176.75(15) . . ?
N4 Cu N7 95.64(15) . . ?
N3 Cu N7 87.50(13) . . ?
N4 Cu N1 90.79(16) . . ?
N3 Cu N1 86.15(14) . . ?
N7 Cu N1 144.61(14) . . ?
N4 Cu N2 94.38(16) . . ?
N3 Cu N2 83.85(14) . . ?
N7 Cu N2 137.14(14) . . ?
N1 Cu N2 76.56(14) . . ?
C9 N1 C10 111.0(4) . . ?
C9 N1 C27 110.4(4) . . ?
C10 N1 C27 108.5(4) . . ?
C9 N1 Cu 103.5(2) . . ?
C10 N1 Cu 105.8(3) . . ?
C27 N1 Cu 117.4(3) . . ?
C28 N2 C12 111.5(4) . . ?
C28 N2 C11 108.1(4) . . ?
C12 N2 C11 110.4(4) . . ?
C28 N2 Cu 118.2(3) . . ?
C12 N2 Cu 104.5(3) . . ?
C11 N2 Cu 103.8(3) . . ?
C6 N3 C7 108.5(3) . . ?
C6 N3 C8 111.4(3) . . ?
C7 N3 C8 112.2(3) . . ?
C6 N3 Cu 113.0(2) . . ?
C7 N3 Cu 111.5(2) . . ?
C8 N3 Cu 100.2(2) . . ?
C29 N4 Cu 176.2(5) . . ?
C1 N7 C5 110.6(3) . . ?
C1 N7 C13 107.0(3) . . ?
C5 N7 C13 107.1(3) . . ?
C1 N7 Cu 109.6(2) . . ?
C5 N7 Cu 109.2(2) . . ?
C13 N7 Cu 113.3(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
B1 F4A 1.288(11) . ?
B1 F1 1.296(7) . ?
B1 F2A 1.306(10) . ?
B1 F3 1.326(8) . ?
B1 F2 1.332(9) . ?
B1 F3A 1.384(9) . ?
B1 F4 1.399(9) . ?
B2 F7 1.335(8) . ?
B2 F8 1.348(7) . ?
B2 F6 1.364(7) . ?
B2 F5 1.368(8) . ?
C1 N7 1.486(5) . ?
C1 C2 1.544(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.517(6) . ?
C2 C6 1.531(5) . ?
C2 C14 1.532(5) . ?
C3 O1 1.207(5) . ?
C3 C4 1.524(5) . ?
C4 C20 1.534(6) . ?
C4 C5 1.540(6) . ?
C4 C7 1.545(6) . ?
C5 N7 1.486(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.489(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.490(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.522(6) . ?
C8 C26 1.524(6) . ?
C8 C12 1.525(6) . ?
C8 N3 1.538(5) . ?
C9 N1 1.475(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.487(6) . ?
C10 C11 1.532(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.483(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.477(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N7 1.492(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.380(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.377(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.340(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.376(6) . ?
C20 C25 1.394(7) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N1 1.488(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N2 1.475(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N4 1.105(6) . ?
C29 C30 1.445(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N6 1.102(12) . ?
C31 C32 1.429(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cu N4 1.969(4) . ?
Cu N3 1.999(3) . ?
Cu N7 2.032(3) . ?
Cu N1 2.169(4) . ?
Cu N2 2.195(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
N7 C1 C2 C3 54.6(4) . . . . ?
N7 C1 C2 C6 -61.5(5) . . . . ?
N7 C1 C2 C14 176.3(3) . . . . ?
C6 C2 C3 O1 -115.9(4) . . . . ?
C14 C2 C3 O1 4.8(6) . . . . ?
C1 C2 C3 O1 124.4(4) . . . . ?
C6 C2 C3 C4 60.6(4) . . . . ?
C14 C2 C3 C4 -178.6(3) . . . . ?
C1 C2 C3 C4 -59.0(4) . . . . ?
O1 C3 C4 C20 -4.4(6) . . . . ?
C2 C3 C4 C20 179.0(3) . . . . ?
O1 C3 C4 C5 -124.4(4) . . . . ?
C2 C3 C4 C5 59.1(4) . . . . ?
O1 C3 C4 C7 116.4(4) . . . . ?
C2 C3 C4 C7 -60.2(4) . . . . ?
C3 C4 C5 N7 -55.5(4) . . . . ?
C20 C4 C5 N7 -176.4(3) . . . . ?
C7 C4 C5 N7 60.5(4) . . . . ?
C3 C2 C6 N3 -59.2(4) . . . . ?
C14 C2 C6 N3 179.2(3) . . . . ?
C1 C2 C6 N3 58.1(4) . . . . ?
C3 C4 C7 N3 57.6(4) . . . . ?
C20 C4 C7 N3 178.7(3) . . . . ?
C5 C4 C7 N3 -58.8(4) . . . . ?
C26 C8 C9 N1 -178.5(4) . . . . ?
C12 C8 C9 N1 61.0(5) . . . . ?
N3 C8 C9 N1 -54.9(5) . . . . ?
N1 C10 C11 N2 -6.4(6) . . . . ?
C9 C8 C12 N2 -65.6(5) . . . . ?
C26 C8 C12 N2 174.3(4) . . . . ?
N3 C8 C12 N2 50.3(5) . . . . ?
C3 C2 C14 C19 66.4(5) . . . . ?
C6 C2 C14 C19 -175.7(4) . . . . ?
C1 C2 C14 C19 -52.9(5) . . . . ?
C3 C2 C14 C15 -112.9(4) . . . . ?
C6 C2 C14 C15 5.1(5) . . . . ?
C1 C2 C14 C15 127.9(4) . . . . ?
C19 C14 C15 C16 0.7(7) . . . . ?
C2 C14 C15 C16 180.0(4) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
C16 C17 C18 C19 -1.3(10) . . . . ?
C15 C14 C19 C18 -0.6(7) . . . . ?
C2 C14 C19 C18 -179.9(5) . . . . ?
C17 C18 C19 C14 0.9(9) . . . . ?
C3 C4 C20 C21 110.4(5) . . . . ?
C5 C4 C20 C21 -131.3(4) . . . . ?
C7 C4 C20 C21 -7.9(5) . . . . ?
C3 C4 C20 C25 -66.8(5) . . . . ?
C5 C4 C20 C25 51.5(5) . . . . ?
C7 C4 C20 C25 174.9(4) . . . . ?
C25 C20 C21 C22 -0.2(7) . . . . ?
C4 C20 C21 C22 -177.5(4) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C23 C24 C25 1.8(9) . . . . ?
C23 C24 C25 C20 -1.9(9) . . . . ?
C21 C20 C25 C24 1.1(7) . . . . ?
C4 C20 C25 C24 178.4(4) . . . . ?
C8 C9 N1 C10 -91.4(4) . . . . ?
C8 C9 N1 C27 148.2(4) . . . . ?
C8 C9 N1 Cu 21.7(4) . . . . ?
C11 C10 N1 C9 80.3(5) . . . . ?
C11 C10 N1 C27 -158.2(4) . . . . ?
C11 C10 N1 Cu -31.4(5) . . . . ?
N4 Cu N1 C9 -169.5(3) . . . . ?
N3 Cu N1 C9 9.4(3) . . . . ?
N7 Cu N1 C9 89.6(3) . . . . ?
N2 Cu N1 C9 -75.2(3) . . . . ?
N4 Cu N1 C10 -52.7(3) . . . . ?
N3 Cu N1 C10 126.2(3) . . . . ?
N7 Cu N1 C10 -153.6(3) . . . . ?
N2 Cu N1 C10 41.6(3) . . . . ?
N4 Cu N1 C27 68.5(4) . . . . ?
N3 Cu N1 C27 -112.5(3) . . . . ?
N7 Cu N1 C27 -32.3(4) . . . . ?
N2 Cu N1 C27 162.9(4) . . . . ?
C8 C12 N2 C28 -143.0(4) . . . . ?
C8 C12 N2 C11 96.9(4) . . . . ?
C8 C12 N2 Cu -14.1(4) . . . . ?
C10 C11 N2 C28 166.4(4) . . . . ?
C10 C11 N2 C12 -71.4(5) . . . . ?
C10 C11 N2 Cu 40.1(5) . . . . ?
N4 Cu N2 C28 -74.5(4) . . . . ?
N3 Cu N2 C28 108.2(4) . . . . ?
N7 Cu N2 C28 28.6(5) . . . . ?
N1 Cu N2 C28 -164.3(4) . . . . ?
N4 Cu N2 C12 160.8(3) . . . . ?
N3 Cu N2 C12 -16.5(3) . . . . ?
N7 Cu N2 C12 -96.1(3) . . . . ?
N1 Cu N2 C12 71.0(3) . . . . ?
N4 Cu N2 C11 45.1(3) . . . . ?
N3 Cu N2 C11 -132.1(3) . . . . ?
N7 Cu N2 C11 148.2(3) . . . . ?
N1 Cu N2 C11 -44.7(3) . . . . ?
C2 C6 N3 C7 57.4(4) . . . . ?
C2 C6 N3 C8 -178.6(3) . . . . ?
C2 C6 N3 Cu -66.7(4) . . . . ?
C4 C7 N3 C6 -56.2(4) . . . . ?
C4 C7 N3 C8 -179.7(3) . . . . ?
C4 C7 N3 Cu 68.9(3) . . . . ?
C9 C8 N3 C6 177.3(3) . . . . ?
C26 C8 N3 C6 -62.1(5) . . . . ?
C12 C8 N3 C6 59.5(4) . . . . ?
C9 C8 N3 C7 -60.8(4) . . . . ?
C26 C8 N3 C7 59.8(5) . . . . ?
C12 C8 N3 C7 -178.6(3) . . . . ?
C9 C8 N3 Cu 57.6(4) . . . . ?
C26 C8 N3 Cu 178.1(3) . . . . ?
C12 C8 N3 Cu -60.3(3) . . . . ?
N4 Cu N3 C6 -135(3) . . . . ?
N7 Cu N3 C6 60.2(3) . . . . ?
N1 Cu N3 C6 -154.6(3) . . . . ?
N2 Cu N3 C6 -77.8(3) . . . . ?
N4 Cu N3 C7 103(3) . . . . ?
N7 Cu N3 C7 -62.3(3) . . . . ?
N1 Cu N3 C7 82.8(3) . . . . ?
N2 Cu N3 C7 159.7(3) . . . . ?
N4 Cu N3 C8 -16(3) . . . . ?
N7 Cu N3 C8 178.8(2) . . . . ?
N1 Cu N3 C8 -36.0(2) . . . . ?
N2 Cu N3 C8 40.9(2) . . . . ?
C30 C29 N4 Cu -103(100) . . . . ?
N3 Cu N4 C29 -58(8) . . . . ?
N7 Cu N4 C29 107(7) . . . . ?
N1 Cu N4 C29 -39(7) . . . . ?
N2 Cu N4 C29 -115(7) . . . . ?
C2 C1 N7 C5 -50.9(4) . . . . ?
C2 C1 N7 C13 -167.2(3) . . . . ?
C2 C1 N7 Cu 69.7(4) . . . . ?
C4 C5 N7 C1 51.8(4) . . . . ?
C4 C5 N7 C13 168.1(3) . . . . ?
C4 C5 N7 Cu -68.9(4) . . . . ?
N4 Cu N7 C1 120.5(3) . . . . ?
N3 Cu N7 C1 -60.4(3) . . . . ?
N1 Cu N7 C1 -140.1(3) . . . . ?
N2 Cu N7 C1 17.8(3) . . . . ?
N4 Cu N7 C5 -118.1(3) . . . . ?
N3 Cu N7 C5 61.0(2) . . . . ?
N1 Cu N7 C5 -18.7(4) . . . . ?
N2 Cu N7 C5 139.2(2) . . . . ?
N4 Cu N7 C13 1.1(3) . . . . ?
N3 Cu N7 C13 -179.7(3) . . . . ?
N1 Cu N7 C13 100.5(3) . . . . ?
N2 Cu N7 C13 -101.5(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126860
