#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:36:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179927 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/22/7022297.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_7022297
loop_
_publ_author_name
'Xu, Feng'
'Tao, Tao'
'Zhang, Kun'
'Wang, Xiao-Xu'
'Huang, Wei'
'You, Xiao-Zeng'
_publ_section_title
;
 C-C bond cleavage in acetonitrile by copper(II)-bipyridine complexes and
 in situ formation of cyano-bridged mixed-valent copper complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3631
_journal_page_last               3645
_journal_paper_doi               10.1039/c2dt32281a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C25 H24 Cu N5, 0.5(C12 H12 N2), C5 H6 N2, B F4'
_chemical_formula_sum            'C36 H36 B Cu F4 N8'
_chemical_formula_weight         731.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.581(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6386(12)
_cell_length_b                   25.035(3)
_cell_length_c                   13.8438(15)
_cell_measurement_reflns_used    1442
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.015
_cell_measurement_theta_min      2.281
_cell_volume                     3514.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.1558
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.9288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2474
_reflns_number_total             6198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32281a.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022297
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47425(4) -0.00324(2) 0.75172(3) 0.05285(17) Uani 1 1 d . . .
B1 B 0.3257(6) 0.2616(2) 0.2681(4) 0.086(2) Uani 1 1 d D . .
C1 C 0.2658(4) -0.08280(19) 0.7844(3) 0.0580(12) Uani 1 1 d . . .
H1 H 0.2819 -0.1033 0.7334 0.070 Uiso 1 1 calc R . .
C2 C 0.1749(4) -0.10126(18) 0.8287(3) 0.0608(13) Uani 1 1 d . . .
H2 H 0.1315 -0.1335 0.8080 0.073 Uiso 1 1 calc R . .
C3 C 0.1486(4) -0.0716(2) 0.9040(3) 0.0597(13) Uani 1 1 d . . .
C4 C 0.0500(4) -0.08962(19) 0.9555(3) 0.0888(16) Uani 1 1 d . . .
H4A H 0.0483 -0.1279 0.9573 0.133 Uiso 1 1 calc R . .
H4B H -0.0359 -0.0765 0.9186 0.133 Uiso 1 1 calc R . .
H4C H 0.0746 -0.0759 1.0234 0.133 Uiso 1 1 calc R . .
C5 C 0.2158(4) -0.02441(18) 0.9308(3) 0.0571(12) Uani 1 1 d . . .
H5 H 0.1993 -0.0034 0.9810 0.069 Uiso 1 1 calc R . .
C6 C 0.3077(4) -0.00753(17) 0.8847(3) 0.0461(10) Uani 1 1 d . . .
C7 C 0.3847(4) 0.04184(17) 0.9104(3) 0.0497(11) Uani 1 1 d . . .
C8 C 0.3690(4) 0.07924(18) 0.9798(3) 0.0621(13) Uani 1 1 d . . .
H8 H 0.3076 0.0733 1.0142 0.074 Uiso 1 1 calc R . .
C9 C 0.4441(5) 0.1251(2) 0.9979(3) 0.0675(14) Uani 1 1 d . . .
C10 C 0.4249(5) 0.16763(18) 1.0707(3) 0.1069(18) Uani 1 1 d . . .
H10A H 0.5088 0.1769 1.1176 0.160 Uiso 1 1 calc R . .
H10B H 0.3682 0.1540 1.1073 0.160 Uiso 1 1 calc R . .
H10C H 0.3856 0.1988 1.0332 0.160 Uiso 1 1 calc R . .
C11 C 0.5369(5) 0.13114(18) 0.9482(3) 0.0709(14) Uani 1 1 d . . .
H11 H 0.5908 0.1612 0.9598 0.085 Uiso 1 1 calc R . .
C12 C 0.5501(4) 0.0926(2) 0.8811(3) 0.0637(13) Uani 1 1 d . . .
H12 H 0.6148 0.0969 0.8492 0.076 Uiso 1 1 calc R . .
C13 C 0.3261(3) 0.09526(17) 0.6318(3) 0.0493(11) Uani 1 1 d . . .
H13 H 0.3444 0.1125 0.6939 0.059 Uiso 1 1 calc R . .
C14 C 0.2605(3) 0.12358(16) 0.5451(3) 0.0527(11) Uani 1 1 d . . .
H14 H 0.2361 0.1589 0.5496 0.063 Uiso 1 1 calc R . .
C15 C 0.2320(3) 0.09887(18) 0.4524(3) 0.0485(11) Uani 1 1 d . . .
C16 C 0.1618(4) 0.12729(16) 0.3555(3) 0.0693(13) Uani 1 1 d . . .
H16A H 0.0775 0.1395 0.3583 0.104 Uiso 1 1 calc R . .
H16B H 0.1497 0.1032 0.2995 0.104 Uiso 1 1 calc R . .
H16C H 0.2135 0.1573 0.3469 0.104 Uiso 1 1 calc R . .
C17 C 0.2705(3) 0.04596(17) 0.4514(3) 0.0445(10) Uani 1 1 d . . .
H17 H 0.2514 0.0278 0.3901 0.053 Uiso 1 1 calc R . .
C18 C 0.3367(3) 0.02006(16) 0.5399(3) 0.0388(10) Uani 1 1 d . . .
C19 C 0.3803(3) -0.03546(16) 0.5430(3) 0.0400(10) Uani 1 1 d . . .
C20 C 0.3579(3) -0.06884(17) 0.4595(3) 0.0459(11) Uani 1 1 d . . .
H20 H 0.3133 -0.0555 0.3956 0.055 Uiso 1 1 calc R . .
C21 C 0.4001(4) -0.12133(18) 0.4688(3) 0.0514(11) Uani 1 1 d . . .
C22 C 0.3711(4) -0.15811(17) 0.3781(3) 0.0755(14) Uani 1 1 d . . .
H22A H 0.4525 -0.1707 0.3699 0.113 Uiso 1 1 calc R . .
H22B H 0.3224 -0.1390 0.3184 0.113 Uiso 1 1 calc R . .
H22C H 0.3200 -0.1880 0.3884 0.113 Uiso 1 1 calc R . .
C23 C 0.4694(4) -0.13893(17) 0.5637(4) 0.0588(12) Uani 1 1 d . . .
H23 H 0.5005 -0.1738 0.5733 0.071 Uiso 1 1 calc R . .
C24 C 0.4925(4) -0.10440(18) 0.6450(3) 0.0558(12) Uani 1 1 d . . .
H24 H 0.5412 -0.1167 0.7087 0.067 Uiso 1 1 calc R . .
C25 C 0.6683(4) -0.0078(2) 0.7925(3) 0.0627(13) Uani 1 1 d . . .
C26 C 0.9206(3) 0.11250(17) 0.4882(3) 0.0532(11) Uani 1 1 d . . .
H26 H 0.8865 0.1397 0.4419 0.064 Uiso 1 1 calc R . .
C27 C 0.9506(3) 0.12450(17) 0.5896(3) 0.0542(11) Uani 1 1 d . . .
H27 H 0.9380 0.1589 0.6102 0.065 Uiso 1 1 calc R . .
C28 C 0.9993(4) 0.08508(19) 0.6602(3) 0.0513(11) Uani 1 1 d . . .
C29 C 1.0296(4) 0.09557(18) 0.7718(3) 0.0840(15) Uani 1 1 d . . .
H29A H 1.1213 0.1043 0.8000 0.126 Uiso 1 1 calc R . .
H29B H 1.0099 0.0643 0.8046 0.126 Uiso 1 1 calc R . .
H29C H 0.9770 0.1249 0.7822 0.126 Uiso 1 1 calc R . .
C30 C 1.0183(3) 0.03538(16) 0.6232(3) 0.0484(11) Uani 1 1 d . . .
H30 H 1.0514 0.0076 0.6682 0.058 Uiso 1 1 calc R . .
C31 C 0.9887(4) 0.02654(15) 0.5204(3) 0.0446(11) Uani 1 1 d . . .
C32 C 0.7595(5) 0.25101(18) 0.4067(5) 0.0781(15) Uani 1 1 d . . .
H32 H 0.6719 0.2488 0.4058 0.094 Uiso 1 1 calc R . .
C33 C 0.7843(5) 0.24472(17) 0.3154(3) 0.0678(14) Uani 1 1 d . . .
H33 H 0.7164 0.2372 0.2566 0.081 Uiso 1 1 calc R . .
C34 C 0.9141(5) 0.24995(17) 0.3136(3) 0.0616(13) Uani 1 1 d . . .
C35 C 1.0102(4) 0.25961(17) 0.4067(4) 0.0652(13) Uani 1 1 d . . .
H35 H 1.0985 0.2629 0.4101 0.078 Uiso 1 1 calc R . .
C36 C 0.9727(6) 0.26407(18) 0.4910(4) 0.0809(16) Uani 1 1 d . . .
H36 H 1.0388 0.2706 0.5514 0.097 Uiso 1 1 calc R . .
F1 F 0.303(2) 0.2670(7) 0.3570(11) 0.184(12) Uani 0.312(12) 1 d PD A 1
F2 F 0.4186(12) 0.2977(6) 0.2596(11) 0.116(7) Uani 0.312(12) 1 d PD A 1
F3 F 0.2172(13) 0.2675(8) 0.1906(13) 0.224(11) Uani 0.312(12) 1 d PD A 1
F4 F 0.378(2) 0.2118(4) 0.2638(12) 0.154(9) Uani 0.312(12) 1 d PD A 1
F1' F 0.3731(8) 0.2495(3) 0.3666(4) 0.136(3) Uani 0.688(12) 1 d PD A 2
F2' F 0.4205(7) 0.2743(3) 0.2291(7) 0.177(4) Uani 0.688(12) 1 d PD A 2
F3' F 0.2468(8) 0.3049(3) 0.2626(7) 0.161(4) Uani 0.688(12) 1 d PD A 2
F4' F 0.2551(10) 0.2208(3) 0.2176(5) 0.145(4) Uani 0.688(12) 1 d PD A 2
N1 N 0.3329(3) -0.03700(14) 0.8104(2) 0.0469(9) Uani 1 1 d . . .
N2 N 0.4734(3) 0.04925(14) 0.8602(2) 0.0525(9) Uani 1 1 d . . .
N3 N 0.3643(3) 0.04467(13) 0.6307(2) 0.0420(8) Uani 1 1 d . . .
N4 N 0.4478(3) -0.05398(13) 0.6362(2) 0.0456(9) Uani 1 1 d . . .
N5 N 0.7810(4) -0.00803(19) 0.8143(3) 0.0940(14) Uani 1 1 d . . .
N6 N 0.9370(3) 0.06462(14) 0.4516(2) 0.0506(9) Uani 1 1 d . . .
N7 N 0.8484(5) 0.25996(16) 0.4962(3) 0.0803(13) Uani 1 1 d . . .
N8 N 0.9489(3) 0.24420(14) 0.2275(3) 0.0833(12) Uani 1 1 d . . .
H8A H 0.8898 0.2370 0.1712 0.100 Uiso 1 1 calc R . .
H8B H 1.0300 0.2477 0.2294 0.100 Uiso 1 1 calc R . .
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'
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'
B B 0.0013 0.0007 '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'
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_3
C25 Cu1 N4 94.32(15) .
C25 Cu1 N2 93.69(16) .
N4 Cu1 N2 171.93(13) .
C25 Cu1 N1 132.74(15) .
N4 Cu1 N1 96.32(13) .
N2 Cu1 N1 78.86(14) .
C25 Cu1 N3 122.87(15) .
N4 Cu1 N3 79.33(13) .
N2 Cu1 N3 95.50(13) .
N1 Cu1 N3 104.34(11) .
F2' B1 F3 103.1(10) .
F2' B1 F1 136.7(10) .
F3 B1 F1 112.6(8) .
F2' B1 F4' 110.4(6) .
F3 B1 F4' 56.4(7) .
F1 B1 F4' 109.6(9) .
F2' B1 F1' 111.8(6) .
F3 B1 F1' 145.0(10) .
F1 B1 F1' 36.6(8) .
F4' B1 F1' 110.0(6) .
F2' B1 F3' 108.6(6) .
F3 B1 F3' 59.5(9) .
F1 B1 F3' 72.0(8) .
F4' B1 F3' 110.0(6) .
F1' B1 F3' 105.9(5) .
F2' B1 F2 31.2(7) .
F3 B1 F2 109.2(8) .
F1 B1 F2 110.4(8) .
F4' B1 F2 140.0(9) .
F1' B1 F2 100.2(9) .
F3' B1 F2 85.3(7) .
F2' B1 F4 80.1(8) .
F3 B1 F4 109.5(8) .
F1 B1 F4 108.8(8) .
F4' B1 F4 57.1(7) .
F1' B1 F4 78.9(7) .
F3' B1 F4 166.8(9) .
F2 B1 F4 106.2(7) .
N1 C1 C2 123.9(4) .
N1 C1 H1 118.0 .
C2 C1 H1 118.0 .
C1 C2 C3 119.2(4) .
C1 C2 H2 120.4 .
C3 C2 H2 120.4 .
C5 C3 C2 117.5(4) .
C5 C3 C4 120.7(5) .
C2 C3 C4 121.8(5) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 C6 121.3(4) .
C3 C5 H5 119.3 .
C6 C5 H5 119.3 .
N1 C6 C5 120.8(4) .
N1 C6 C7 114.7(4) .
C5 C6 C7 124.5(4) .
N2 C7 C8 121.0(4) .
N2 C7 C6 114.8(4) .
C8 C7 C6 124.1(4) .
C9 C8 C7 120.3(4) .
C9 C8 H8 119.9 .
C7 C8 H8 119.9 .
C11 C9 C8 117.8(5) .
C11 C9 C10 121.1(5) .
C8 C9 C10 121.2(5) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C9 C11 C12 119.8(5) .
C9 C11 H11 120.1 .
C12 C11 H11 120.1 .
N2 C12 C11 122.5(4) .
N2 C12 H12 118.8 .
C11 C12 H12 118.8 .
N3 C13 C14 123.5(4) .
N3 C13 H13 118.2 .
C14 C13 H13 118.2 .
C15 C14 C13 119.3(4) .
C15 C14 H14 120.3 .
C13 C14 H14 120.3 .
C14 C15 C17 117.2(4) .
C14 C15 C16 122.1(4) .
C17 C15 C16 120.8(4) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C15 120.9(4) .
C18 C17 H17 119.5 .
C15 C17 H17 119.5 .
N3 C18 C17 121.5(4) .
N3 C18 C19 115.4(3) .
C17 C18 C19 123.1(4) .
N4 C19 C20 119.7(4) .
N4 C19 C18 115.2(4) .
C20 C19 C18 125.1(4) .
C21 C20 C19 121.7(4) .
C21 C20 H20 119.1 .
C19 C20 H20 119.1 .
C23 C21 C20 117.4(4) .
C23 C21 C22 121.1(4) .
C20 C21 C22 121.5(4) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 C24 119.5(4) .
C21 C23 H23 120.3 .
C24 C23 H23 120.3 .
N4 C24 C23 123.0(4) .
N4 C24 H24 118.5 .
C23 C24 H24 118.5 .
N5 C25 Cu1 176.8(5) .
N6 C26 C27 124.6(4) .
N6 C26 H26 117.7 .
C27 C26 H26 117.7 .
C28 C27 C26 119.3(4) .
C28 C27 H27 120.3 .
C26 C27 H27 120.3 .
C27 C28 C30 116.6(4) .
C27 C28 C29 121.5(4) .
C30 C28 C29 121.9(4) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C31 C30 C28 120.9(4) .
C31 C30 H30 119.6 .
C28 C30 H30 119.6 .
N6 C31 C30 122.4(3) .
N6 C31 C31 116.3(5) 3_756
C30 C31 C31 121.4(5) 3_756
N7 C32 C33 126.5(5) .
N7 C32 H32 116.8 .
C33 C32 H32 116.8 .
C32 C33 C34 118.1(4) .
C32 C33 H33 121.0 .
C34 C33 H33 121.0 .
N8 C34 C33 122.6(5) .
N8 C34 C35 120.5(5) .
C33 C34 C35 116.8(4) .
C36 C35 C34 119.0(5) .
C36 C35 H35 120.5 .
C34 C35 H35 120.5 .
C35 C36 N7 126.2(5) .
C35 C36 H36 116.9 .
N7 C36 H36 116.9 .
C1 N1 C6 117.2(3) .
C1 N1 Cu1 128.9(3) .
C6 N1 Cu1 113.9(3) .
C12 N2 C7 118.6(4) .
C12 N2 Cu1 123.8(3) .
C7 N2 Cu1 117.5(3) .
C13 N3 C18 117.5(3) .
C13 N3 Cu1 129.2(3) .
C18 N3 Cu1 113.2(3) .
C24 N4 C19 118.6(3) .
C24 N4 Cu1 124.5(3) .
C19 N4 Cu1 116.8(3) .
C26 N6 C31 116.2(3) .
C32 N7 C36 113.3(4) .
C34 N8 H8A 120.0 .
C34 N8 H8B 120.0 .
H8A N8 H8B 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C25 1.972(4) .
Cu1 N4 1.995(3) .
Cu1 N2 1.997(3) .
Cu1 N1 2.091(3) .
Cu1 N3 2.104(3) .
B1 F2' 1.320(7) .
B1 F3 1.326(8) .
B1 F1 1.328(8) .
B1 F4' 1.333(6) .
B1 F1' 1.337(7) .
B1 F3' 1.360(6) .
B1 F2 1.371(8) .
B1 F4 1.375(8) .
C1 N1 1.341(4) .
C1 C2 1.372(5) .
C1 H1 0.9300 .
C2 C3 1.376(5) .
C2 H2 0.9300 .
C3 C5 1.372(5) .
C3 C4 1.505(5) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.385(5) .
C5 H5 0.9300 .
C6 N1 1.357(4) .
C6 C7 1.466(5) .
C7 N2 1.343(4) .
C7 C8 1.387(5) .
C8 C9 1.378(6) .
C8 H8 0.9300 .
C9 C11 1.373(5) .
C9 C10 1.522(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.375(5) .
C11 H11 0.9300 .
C12 N2 1.335(5) .
C12 H12 0.9300 .
C13 N3 1.332(4) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 C15 1.373(5) .
C14 H14 0.9300 .
C15 C17 1.388(5) .
C15 C16 1.502(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.377(4) .
C17 H17 0.9300 .
C18 N3 1.351(4) .
C18 C19 1.462(5) .
C19 N4 1.355(4) .
C19 C20 1.388(5) .
C20 C21 1.382(5) .
C20 H20 0.9300 .
C21 C23 1.371(5) .
C21 C22 1.512(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.381(5) .
C23 H23 0.9300 .
C24 N4 1.341(4) .
C24 H24 0.9300 .
C25 N5 1.145(4) .
C26 N6 1.333(4) .
C26 C27 1.376(5) .
C26 H26 0.9300 .
C27 C28 1.375(5) .
C27 H27 0.9300 .
C28 C30 1.384(5) .
C28 C29 1.503(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.379(5) .
C30 H30 0.9300 .
C31 N6 1.342(4) .
C31 C31 1.492(7) 3_756
C32 N7 1.331(5) .
C32 C33 1.376(5) .
C32 H32 0.9300 .
C33 C34 1.395(5) .
C33 H33 0.9300 .
C34 N8 1.358(5) .
C34 C35 1.402(5) .
C35 C36 1.348(5) .
C35 H35 0.9300 .
C36 N7 1.349(5) .
C36 H36 0.9300 .
N8 H8A 0.8600 .
N8 H8B 0.8600 .
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_4
N1 C1 C2 C3 0.4(6) . .
C1 C2 C3 C5 0.1(6) . .
C1 C2 C3 C4 180.0(4) . .
C2 C3 C5 C6 -0.7(6) . .
C4 C3 C5 C6 179.4(4) . .
C3 C5 C6 N1 0.8(6) . .
C3 C5 C6 C7 -179.0(4) . .
N1 C6 C7 N2 -3.2(5) . .
C5 C6 C7 N2 176.7(3) . .
N1 C6 C7 C8 176.1(4) . .
C5 C6 C7 C8 -4.1(6) . .
N2 C7 C8 C9 0.5(6) . .
C6 C7 C8 C9 -178.8(4) . .
C7 C8 C9 C11 -2.4(6) . .
C7 C8 C9 C10 177.7(4) . .
C8 C9 C11 C12 1.5(6) . .
C10 C9 C11 C12 -178.6(4) . .
C9 C11 C12 N2 1.4(6) . .
N3 C13 C14 C15 0.2(6) . .
C13 C14 C15 C17 0.4(5) . .
C13 C14 C15 C16 -179.6(3) . .
C14 C15 C17 C18 -1.1(5) . .
C16 C15 C17 C18 178.9(3) . .
C15 C17 C18 N3 1.2(5) . .
C15 C17 C18 C19 -179.6(3) . .
N3 C18 C19 N4 -2.8(4) . .
C17 C18 C19 N4 177.9(3) . .
N3 C18 C19 C20 177.4(3) . .
C17 C18 C19 C20 -1.9(5) . .
N4 C19 C20 C21 1.5(5) . .
C18 C19 C20 C21 -178.7(3) . .
C19 C20 C21 C23 -2.2(6) . .
C19 C20 C21 C22 177.7(3) . .
C20 C21 C23 C24 0.7(6) . .
C22 C21 C23 C24 -179.1(4) . .
C21 C23 C24 N4 1.4(6) . .
N4 Cu1 C25 N5 106(7) . .
N2 Cu1 C25 N5 -73(7) . .
N1 Cu1 C25 N5 -151(7) . .
N3 Cu1 C25 N5 26(7) . .
N6 C26 C27 C28 -1.0(6) . .
C26 C27 C28 C30 1.7(5) . .
C26 C27 C28 C29 -178.0(3) . .
C27 C28 C30 C31 -0.3(6) . .
C29 C28 C30 C31 179.4(3) . .
C28 C30 C31 N6 -2.0(6) . .
C28 C30 C31 C31 178.7(4) . 3_756
N7 C32 C33 C34 -2.5(8) . .
C32 C33 C34 N8 179.6(4) . .
C32 C33 C34 C35 2.0(6) . .
N8 C34 C35 C36 -178.7(4) . .
C33 C34 C35 C36 -1.0(6) . .
C34 C35 C36 N7 0.2(8) . .
C2 C1 N1 C6 -0.3(6) . .
C2 C1 N1 Cu1 179.8(3) . .
C5 C6 N1 C1 -0.3(5) . .
C7 C6 N1 C1 179.5(3) . .
C5 C6 N1 Cu1 179.6(3) . .
C7 C6 N1 Cu1 -0.5(4) . .
C25 Cu1 N1 C1 -92.8(4) . .
N4 Cu1 N1 C1 9.1(3) . .
N2 Cu1 N1 C1 -177.5(3) . .
N3 Cu1 N1 C1 89.7(3) . .
C25 Cu1 N1 C6 87.3(3) . .
N4 Cu1 N1 C6 -170.8(2) . .
N2 Cu1 N1 C6 2.6(2) . .
N3 Cu1 N1 C6 -90.3(3) . .
C11 C12 N2 C7 -3.4(6) . .
C11 C12 N2 Cu1 172.4(3) . .
C8 C7 N2 C12 2.4(6) . .
C6 C7 N2 C12 -178.3(3) . .
C8 C7 N2 Cu1 -173.7(3) . .
C6 C7 N2 Cu1 5.6(4) . .
C25 Cu1 N2 C12 46.6(3) . .
N4 Cu1 N2 C12 -126.6(10) . .
N1 Cu1 N2 C12 179.5(3) . .
N3 Cu1 N2 C12 -76.9(3) . .
C25 Cu1 N2 C7 -137.5(3) . .
N4 Cu1 N2 C7 49.3(11) . .
N1 Cu1 N2 C7 -4.6(3) . .
N3 Cu1 N2 C7 99.0(3) . .
C14 C13 N3 C18 -0.2(5) . .
C14 C13 N3 Cu1 175.8(3) . .
C17 C18 N3 C13 -0.5(5) . .
C19 C18 N3 C13 -179.8(3) . .
C17 C18 N3 Cu1 -177.1(3) . .
C19 C18 N3 Cu1 3.6(4) . .
C25 Cu1 N3 C13 -90.5(3) . .
N4 Cu1 N3 C13 -178.7(3) . .
N2 Cu1 N3 C13 7.5(3) . .
N1 Cu1 N3 C13 87.4(3) . .
C25 Cu1 N3 C18 85.7(3) . .
N4 Cu1 N3 C18 -2.6(2) . .
N2 Cu1 N3 C18 -176.3(2) . .
N1 Cu1 N3 C18 -96.4(2) . .
C23 C24 N4 C19 -2.1(6) . .
C23 C24 N4 Cu1 178.2(3) . .
C20 C19 N4 C24 0.6(5) . .
C18 C19 N4 C24 -179.2(3) . .
C20 C19 N4 Cu1 -179.7(2) . .
C18 C19 N4 Cu1 0.5(4) . .
C25 Cu1 N4 C24 58.1(3) . .
N2 Cu1 N4 C24 -128.7(10) . .
N1 Cu1 N4 C24 -75.8(3) . .
N3 Cu1 N4 C24 -179.3(3) . .
C25 Cu1 N4 C19 -121.6(3) . .
N2 Cu1 N4 C19 51.7(11) . .
N1 Cu1 N4 C19 104.5(3) . .
N3 Cu1 N4 C19 1.1(2) . .
C27 C26 N6 C31 -1.2(6) . .
C30 C31 N6 C26 2.7(5) . .
C31 C31 N6 C26 -178.0(4) 3_756 .
C33 C32 N7 C36 1.6(7) . .
C35 C36 N7 C32 -0.5(7) . .
