#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:36:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179927 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/22/7022295.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_7022295
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         '2(C41 H32 Cu2 N9), 6(B F4), 3(H2 O)'
_chemical_formula_sum            'C82 H70 B6 Cu4 F24 N18 O3'
_chemical_formula_weight         2130.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 106.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.781(3)
_cell_length_b                   13.119(2)
_cell_length_c                   16.471(3)
_cell_measurement_reflns_used    3821
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.471
_cell_measurement_theta_min      2.485
_cell_volume                     4510.1(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0478
_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)+(0.0617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4217
_reflns_number_total             7927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32281a.txt
_cod_data_source_block           4
_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_cell_volume        4510.0(12)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7022295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24935(2) 0.09457(4) 0.20477(3) 0.05089(17) Uani 1 1 d . . .
Cu2 Cu 0.23338(2) 0.44358(4) 0.33506(3) 0.05245(18) Uani 1 1 d . . .
B1 B 0.1110(4) 0.2705(6) 0.4185(6) 0.099(2) Uani 1 1 d . . .
B2 B 0.5000 0.8376(8) 0.2500 0.135(7) Uani 1 2 d S . .
B3 B 0.0000 0.7743(11) 0.2500 0.127(5) Uani 1 2 d S . .
B4 B 0.5948(3) 0.2834(5) 0.4348(4) 0.108(3) Uani 1 1 d D . .
C1 C 0.3225(2) -0.0200(3) 0.1002(3) 0.0607(12) Uani 1 1 d . . .
H1 H 0.3598 -0.0055 0.1430 0.073 Uiso 1 1 calc R . .
C2 C 0.3259(3) -0.0851(3) 0.0364(4) 0.0781(15) Uani 1 1 d . . .
H2 H 0.3647 -0.1142 0.0359 0.094 Uiso 1 1 calc R . .
C3 C 0.2709(4) -0.1062(4) -0.0264(4) 0.0870(18) Uani 1 1 d . . .
H3 H 0.2718 -0.1519 -0.0692 0.104 Uiso 1 1 calc R . .
C4 C 0.2148(3) -0.0602(4) -0.0262(3) 0.0758(15) Uani 1 1 d . . .
H4 H 0.1776 -0.0723 -0.0699 0.091 Uiso 1 1 calc R . .
C5 C 0.2140(2) 0.0044(3) 0.0395(3) 0.0570(12) Uani 1 1 d . . .
C6 C 0.1563(2) 0.0545(3) 0.0486(3) 0.0592(12) Uani 1 1 d . . .
C7 C 0.0989(3) 0.0592(4) -0.0161(3) 0.0842(16) Uani 1 1 d . . .
H7 H 0.0952 0.0295 -0.0685 0.101 Uiso 1 1 calc R . .
C8 C 0.0477(3) 0.1085(5) -0.0006(5) 0.107(2) Uani 1 1 d . . .
H8 H 0.0093 0.1144 -0.0433 0.128 Uiso 1 1 calc R . .
C9 C 0.0534(3) 0.1489(4) 0.0773(5) 0.105(2) Uani 1 1 d . . .
H9 H 0.0186 0.1806 0.0888 0.126 Uiso 1 1 calc R . .
C10 C 0.1113(2) 0.1423(4) 0.1390(4) 0.0793(15) Uani 1 1 d . . .
H10 H 0.1151 0.1704 0.1921 0.095 Uiso 1 1 calc R . .
C11 C 0.3856(2) 0.1425(3) 0.2774(3) 0.0632(12) Uani 1 1 d . . .
H11 H 0.3771 0.1964 0.2392 0.076 Uiso 1 1 calc R . .
C12 C 0.4464(2) 0.1299(4) 0.3284(3) 0.0728(14) Uani 1 1 d . . .
H12 H 0.4788 0.1744 0.3251 0.087 Uiso 1 1 calc R . .
C13 C 0.4591(2) 0.0507(4) 0.3847(3) 0.0849(16) Uani 1 1 d . . .
H13 H 0.5003 0.0407 0.4203 0.102 Uiso 1 1 calc R . .
C14 C 0.4103(2) -0.0137(4) 0.3881(3) 0.0683(13) Uani 1 1 d . . .
H14 H 0.4183 -0.0683 0.4257 0.082 Uiso 1 1 calc R . .
C15 C 0.34952(19) 0.0027(3) 0.3357(2) 0.0470(10) Uani 1 1 d . . .
C16 C 0.29333(19) -0.0603(3) 0.3355(3) 0.0468(10) Uani 1 1 d . . .
C17 C 0.2959(2) -0.1406(3) 0.3905(3) 0.0606(12) Uani 1 1 d . . .
H17 H 0.3344 -0.1584 0.4297 0.073 Uiso 1 1 calc R . .
C18 C 0.2408(2) -0.1937(3) 0.3867(3) 0.0696(13) Uani 1 1 d . . .
H18 H 0.2418 -0.2482 0.4232 0.084 Uiso 1 1 calc R . .
C19 C 0.1848(2) -0.1664(3) 0.3295(3) 0.0692(13) Uani 1 1 d . . .
H19 H 0.1471 -0.2018 0.3260 0.083 Uiso 1 1 calc R . .
C20 C 0.1852(2) -0.0855(3) 0.2769(3) 0.0601(12) Uani 1 1 d . . .
H20 H 0.1468 -0.0670 0.2379 0.072 Uiso 1 1 calc R . .
C21 C 0.24193(18) 0.2335(3) 0.2500(2) 0.0559(10) Uani 0.50 1 d P . .
C22 C 0.1027(2) 0.4436(4) 0.2179(3) 0.0744(14) Uani 1 1 d . . .
H22 H 0.0968 0.3862 0.2481 0.089 Uiso 1 1 calc R . .
C23 C 0.0513(3) 0.4802(6) 0.1519(4) 0.102(2) Uani 1 1 d . . .
H23 H 0.0115 0.4486 0.1378 0.122 Uiso 1 1 calc R . .
C24 C 0.0624(4) 0.5649(7) 0.1089(5) 0.125(3) Uani 1 1 d . . .
H24 H 0.0294 0.5909 0.0647 0.150 Uiso 1 1 calc R . .
C25 C 0.1199(3) 0.6107(5) 0.1293(4) 0.1012(19) Uani 1 1 d . . .
H25 H 0.1263 0.6680 0.0995 0.121 Uiso 1 1 calc R . .
C26 C 0.1699(3) 0.5725(3) 0.1951(3) 0.0650(13) Uani 1 1 d . . .
C27 C 0.2347(3) 0.6151(3) 0.2208(3) 0.0637(13) Uani 1 1 d . . .
C28 C 0.2538(3) 0.6997(4) 0.1819(3) 0.0826(16) Uani 1 1 d . . .
H28 H 0.2250 0.7323 0.1365 0.099 Uiso 1 1 calc R . .
C29 C 0.3150(4) 0.7331(4) 0.2116(4) 0.096(2) Uani 1 1 d . . .
H29 H 0.3283 0.7893 0.1866 0.116 Uiso 1 1 calc R . .
C30 C 0.3574(3) 0.6852(4) 0.2778(4) 0.0897(17) Uani 1 1 d . . .
H30 H 0.3995 0.7077 0.2987 0.108 Uiso 1 1 calc R . .
C31 C 0.3356(3) 0.6029(3) 0.3122(3) 0.0714(14) Uani 1 1 d . . .
H31 H 0.3643 0.5696 0.3572 0.086 Uiso 1 1 calc R . .
C32 C 0.1501(2) 0.5750(3) 0.4130(3) 0.0571(12) Uani 1 1 d . . .
H32 H 0.1204 0.5744 0.3597 0.068 Uiso 1 1 calc R . .
C33 C 0.1359(2) 0.6308(3) 0.4756(3) 0.0652(13) Uani 1 1 d . . .
H33 H 0.0979 0.6676 0.4653 0.078 Uiso 1 1 calc R . .
C34 C 0.1800(3) 0.6302(3) 0.5542(3) 0.0695(14) Uani 1 1 d . . .
H34 H 0.1720 0.6669 0.5984 0.083 Uiso 1 1 calc R . .
C35 C 0.2351(3) 0.5765(3) 0.5675(3) 0.0652(13) Uani 1 1 d . . .
H35 H 0.2651 0.5769 0.6206 0.078 Uiso 1 1 calc R . .
C36 C 0.2466(2) 0.5210(3) 0.5016(3) 0.0509(11) Uani 1 1 d . . .
C37 C 0.3044(2) 0.4598(3) 0.5081(3) 0.0552(11) Uani 1 1 d . . .
C38 C 0.3540(2) 0.4483(4) 0.5822(3) 0.0729(14) Uani 1 1 d . . .
H38 H 0.3515 0.4787 0.6322 0.087 Uiso 1 1 calc R . .
C39 C 0.4061(3) 0.3922(4) 0.5810(4) 0.0902(18) Uani 1 1 d . . .
H39 H 0.4396 0.3844 0.6304 0.108 Uiso 1 1 calc R . .
C40 C 0.4096(3) 0.3472(4) 0.5077(4) 0.0887(17) Uani 1 1 d . . .
H40 H 0.4450 0.3086 0.5061 0.106 Uiso 1 1 calc R . .
C41 C 0.3586(2) 0.3611(4) 0.4360(3) 0.0753(14) Uani 1 1 d . . .
H41 H 0.3604 0.3308 0.3856 0.090 Uiso 1 1 calc R . .
C21' C 0.23995(18) 0.3108(3) 0.2805(2) 0.0572(10) Uani 0.50 1 d P . .
F1 F 0.1740(2) 0.2982(3) 0.4462(3) 0.1639(18) Uani 1 1 d . . .
F2 F 0.0760(2) 0.3520(4) 0.4099(4) 0.207(2) Uani 1 1 d . . .
F3 F 0.10040(17) 0.2092(3) 0.4788(2) 0.1210(12) Uani 1 1 d . . .
F4 F 0.1049(3) 0.2127(4) 0.3496(3) 0.197(2) Uani 1 1 d . . .
F5 F 0.5000 0.7423(5) 0.2500 0.176(3) Uani 1 2 d S . .
F6 F 0.5004(4) 0.8181(6) 0.3463(5) 0.131(3) Uani 0.50 1 d P . .
F7 F 0.44673(17) 0.8874(3) 0.2273(2) 0.1421(14) Uani 1 1 d . . .
F8 F 0.0335(3) 0.8342(5) 0.2115(4) 0.239(3) Uani 1 1 d . . .
F9 F 0.04180(19) 0.7238(4) 0.3066(3) 0.187(2) Uani 1 1 d . . .
F10 F 0.6270(5) 0.3351(6) 0.5021(4) 0.118(5) Uani 0.551(11) 1 d PD A 1
F11 F 0.5452(6) 0.3401(9) 0.3875(10) 0.205(9) Uani 0.551(11) 1 d PD A 1
F12 F 0.5724(6) 0.1977(7) 0.4561(8) 0.220(10) Uani 0.551(11) 1 d PD A 1
F13 F 0.6400(7) 0.2710(13) 0.3915(10) 0.315(12) Uani 0.551(11) 1 d PD A 1
F10' F 0.6540(4) 0.3134(10) 0.4635(10) 0.169(9) Uani 0.449(11) 1 d PD A 2
F11' F 0.5679(7) 0.3146(10) 0.3545(5) 0.143(7) Uani 0.449(11) 1 d PD A 2
F12' F 0.5950(6) 0.1781(5) 0.4309(9) 0.119(5) Uani 0.449(11) 1 d PD A 2
F13' F 0.5596(8) 0.3101(14) 0.4861(10) 0.315(14) Uani 0.449(11) 1 d PD A 2
N1 N 0.26739(17) 0.0237(2) 0.1034(2) 0.0517(9) Uani 1 1 d . . .
N2 N 0.16211(17) 0.0965(2) 0.1247(2) 0.0562(9) Uani 1 1 d . . .
N3 N 0.33752(15) 0.0799(2) 0.2802(2) 0.0476(8) Uani 1 1 d . . .
N4 N 0.23758(15) -0.0318(2) 0.2786(2) 0.0493(9) Uani 1 1 d . . .
N5 N 0.23995(18) 0.3108(3) 0.2805(2) 0.0572(10) Uani 0.50 1 d P . .
N6 N 0.16006(17) 0.4897(3) 0.2384(2) 0.0565(9) Uani 1 1 d . . .
N7 N 0.27615(19) 0.5672(2) 0.2858(2) 0.0570(9) Uani 1 1 d . . .
N8 N 0.20380(17) 0.5215(2) 0.4238(2) 0.0488(9) Uani 1 1 d . . .
N9 N 0.30689(17) 0.4157(2) 0.4357(2) 0.0540(9) Uani 1 1 d . . .
N5' N 0.24193(18) 0.2335(3) 0.2500(2) 0.0559(10) Uani 0.50 1 d P . .
O1 O 0.5697(5) 0.4191(6) 0.2221(6) 0.363(6) Uani 1 1 d . . .
H1A H 0.5349 0.4086 0.1835 0.545 Uiso 1 1 d R . .
H1B H 0.5694 0.3860 0.2663 0.545 Uiso 1 1 d R . .
O2 O 0.0496(9) 0.0573(17) 0.2838(14) 0.385(13) Uani 0.50 1 d P . .
H2A H 0.0586 0.0458 0.2378 0.578 Uiso 0.50 1 d PR . .
H2B H 0.0685 0.1113 0.3065 0.578 Uiso 0.50 1 d PR . .
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'
N N 0.0061 0.0033 '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'
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'
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
N3 Cu1 N2 174.56(14) . .
N3 Cu1 C21 91.27(14) . .
N2 Cu1 C21 94.16(15) . .
N3 Cu1 N1 95.17(14) . .
N2 Cu1 N1 80.42(15) . .
C21 Cu1 N1 140.89(14) . .
N3 Cu1 N4 79.50(13) . .
N2 Cu1 N4 98.17(13) . .
C21 Cu1 N4 117.78(14) . .
N1 Cu1 N4 101.32(12) . .
N9 Cu2 C21' 94.08(15) . .
N9 Cu2 N6 172.88(14) . .
C21' Cu2 N6 92.84(14) . .
N9 Cu2 N8 80.68(15) . .
C21' Cu2 N8 147.75(14) . .
N6 Cu2 N8 94.32(14) . .
N9 Cu2 N7 96.97(14) . .
C21' Cu2 N7 113.43(15) . .
N6 Cu2 N7 78.69(15) . .
N8 Cu2 N7 98.81(12) . .
F2 B1 F4 117.4(8) . .
F2 B1 F3 110.6(7) . .
F4 B1 F3 106.8(6) . .
F2 B1 F1 108.7(7) . .
F4 B1 F1 106.4(7) . .
F3 B1 F1 106.2(7) . .
F5 B2 F7 120.4(5) . 2_655
F5 B2 F7 120.4(5) . .
F7 B2 F7 119.2(9) 2_655 .
F5 B2 F6 80.8(5) . .
F7 B2 F6 92.5(4) 2_655 .
F7 B2 F6 96.8(4) . .
F5 B2 F6 80.8(5) . 2_655
F7 B2 F6 96.8(4) 2_655 2_655
F7 B2 F6 92.5(4) . 2_655
F6 B2 F6 161.7(10) . 2_655
F9 B3 F9 118.0(12) 2 .
F9 B3 F8 106.0(3) 2 2
F9 B3 F8 109.0(4) . 2
F9 B3 F8 109.0(4) 2 .
F9 B3 F8 106.0(3) . .
F8 B3 F8 108.6(11) 2 .
F10' B4 F12 124.6(8) . .
F10' B4 F10 46.0(7) . .
F12 B4 F10 111.4(7) . .
F10' B4 F13' 112.2(8) . .
F12 B4 F13' 74.4(9) . .
F10 B4 F13' 66.3(7) . .
F10' B4 F11' 111.8(8) . .
F12 B4 F11' 115.6(9) . .
F10 B4 F11' 130.3(9) . .
F13' B4 F11' 111.9(8) . .
F10' B4 F11 125.9(9) . .
F12 B4 F11 109.0(7) . .
F10 B4 F11 110.2(7) . .
F13' B4 F11 73.4(9) . .
F11' B4 F11 38.7(8) . .
F10' B4 F13 56.2(7) . .
F12 B4 F13 114.3(8) . .
F10 B4 F13 102.1(6) . .
F13' B4 F13 167.9(9) . .
F11' B4 F13 72.8(8) . .
F11 B4 F13 109.7(7) . .
F10' B4 F12' 107.7(7) . .
F12 B4 F12' 33.2(8) . .
F10 B4 F12' 123.0(8) . .
F13' B4 F12' 107.5(8) . .
F11' B4 F12' 105.3(7) . .
F11 B4 F12' 122.1(9) . .
F13 B4 F12' 81.1(9) . .
N1 C1 C2 122.6(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 118.5(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 120.1(5) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.1(5) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.7(5) . .
N1 C5 C6 114.2(4) . .
C4 C5 C6 124.1(5) . .
N2 C6 C7 121.3(5) . .
N2 C6 C5 115.2(4) . .
C7 C6 C5 123.4(5) . .
C8 C7 C6 118.5(6) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C9 C8 C7 119.9(6) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.2(6) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 121.8(6) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
N3 C11 C12 122.4(4) . .
N3 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C11 C12 C13 118.9(4) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C12 C13 C14 119.2(5) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C13 C14 C15 119.7(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
N3 C15 C14 120.8(4) . .
N3 C15 C16 115.0(3) . .
C14 C15 C16 124.2(4) . .
N4 C16 C17 121.6(4) . .
N4 C16 C15 115.1(3) . .
C17 C16 C15 123.3(4) . .
C18 C17 C16 119.1(4) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 119.8(4) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 118.4(4) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
N4 C20 C19 123.7(4) . .
N4 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
C21' C21 Cu1 175.8(4) . .
N6 C22 C23 121.3(5) . .
N6 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C24 C23 C22 117.2(6) . .
C24 C23 H23 121.4 . .
C22 C23 H23 121.4 . .
C25 C24 C23 121.4(7) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C26 120.1(6) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
N6 C26 C25 119.6(5) . .
N6 C26 C27 116.1(4) . .
C25 C26 C27 124.3(5) . .
N7 C27 C28 121.0(5) . .
N7 C27 C26 115.1(4) . .
C28 C27 C26 123.8(5) . .
C29 C28 C27 118.7(5) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C28 C29 C30 120.8(5) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C29 C30 C31 117.3(6) . .
C29 C30 H30 121.3 . .
C31 C30 H30 121.3 . .
N7 C31 C30 124.4(5) . .
N7 C31 H31 117.8 . .
C30 C31 H31 117.8 . .
N8 C32 C33 124.0(4) . .
N8 C32 H32 118.0 . .
C33 C32 H32 118.0 . .
C32 C33 C34 117.3(5) . .
C32 C33 H33 121.4 . .
C34 C33 H33 121.4 . .
C35 C34 C33 120.3(5) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 119.7(5) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
N8 C36 C35 120.5(4) . .
N8 C36 C37 114.6(4) . .
C35 C36 C37 124.8(4) . .
N9 C37 C38 121.2(4) . .
N9 C37 C36 114.9(4) . .
C38 C37 C36 123.9(5) . .
C39 C38 C37 119.3(5) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C40 120.3(5) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 117.7(5) . .
C39 C40 H40 121.2 . .
C41 C40 H40 121.2 . .
N9 C41 C40 123.0(5) . .
N9 C41 H41 118.5 . .
C40 C41 H41 118.5 . .
C21 C21' Cu2 177.7(4) . .
C1 N1 C5 118.0(4) . .
C1 N1 Cu1 127.4(3) . .
C5 N1 Cu1 113.4(3) . .
C10 N2 C6 119.2(4) . .
C10 N2 Cu1 124.9(4) . .
C6 N2 Cu1 115.7(3) . .
C15 N3 C11 118.9(4) . .
C15 N3 Cu1 117.9(3) . .
C11 N3 Cu1 123.2(3) . .
C20 N4 C16 117.4(4) . .
C20 N4 Cu1 130.2(3) . .
C16 N4 Cu1 112.4(3) . .
C22 N6 C26 120.5(4) . .
C22 N6 Cu2 122.5(3) . .
C26 N6 Cu2 116.9(3) . .
C31 N7 C27 117.8(4) . .
C31 N7 Cu2 129.2(3) . .
C27 N7 Cu2 113.0(3) . .
C32 N8 C36 118.2(4) . .
C32 N8 Cu2 128.0(3) . .
C36 N8 Cu2 113.8(3) . .
C41 N9 C37 118.5(4) . .
C41 N9 Cu2 125.6(3) . .
C37 N9 Cu2 115.9(3) . .
H1A O1 H1B 109.5 . .
H2A O2 H2B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.976(3) .
Cu1 N2 1.980(3) .
Cu1 C21 1.992(4) .
Cu1 N1 2.046(3) .
Cu1 N4 2.114(3) .
Cu2 N9 1.981(3) .
Cu2 C21' 1.984(4) .
Cu2 N6 2.000(3) .
Cu2 N8 2.034(3) .
Cu2 N7 2.142(3) .
B1 F2 1.298(8) .
B1 F4 1.339(9) .
B1 F3 1.349(8) .
B1 F1 1.365(8) .
B2 F5 1.250(10) .
B2 F7 1.290(6) 2_655
B2 F7 1.290(6) .
B2 F6 1.604(8) .
B2 F6 1.604(8) 2_655
B3 F9 1.285(7) 2
B3 F9 1.285(7) .
B3 F8 1.348(8) 2
B3 F8 1.348(8) .
B4 F10' 1.300(7) .
B4 F12 1.313(7) .
B4 F10 1.317(7) .
B4 F13' 1.341(8) .
B4 F11' 1.348(8) .
B4 F11 1.359(8) .
B4 F13 1.380(8) .
B4 F12' 1.383(8) .
C1 N1 1.345(5) .
C1 C2 1.372(6) .
C1 H1 0.9300 .
C2 C3 1.369(7) .
C2 H2 0.9300 .
C3 C4 1.362(7) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C4 H4 0.9300 .
C5 N1 1.350(5) .
C5 C6 1.463(6) .
C6 N2 1.341(5) .
C6 C7 1.394(6) .
C7 C8 1.373(8) .
C7 H7 0.9300 .
C8 C9 1.361(8) .
C8 H8 0.9300 .
C9 C10 1.377(7) .
C9 H9 0.9300 .
C10 N2 1.339(6) .
C10 H10 0.9300 .
C11 N3 1.342(5) .
C11 C12 1.360(6) .
C11 H11 0.9300 .
C12 C13 1.366(6) .
C12 H12 0.9300 .
C13 C14 1.371(6) .
C13 H13 0.9300 .
C14 C15 1.375(5) .
C14 H14 0.9300 .
C15 N3 1.338(5) .
C15 C16 1.477(5) .
C16 N4 1.358(5) .
C16 C17 1.380(5) .
C17 C18 1.374(6) .
C17 H17 0.9300 .
C18 C19 1.359(6) .
C18 H18 0.9300 .
C19 C20 1.372(6) .
C19 H19 0.9300 .
C20 N4 1.334(5) .
C20 H20 0.9300 .
C21 C21' 1.138(5) .
C22 N6 1.342(5) .
C22 C23 1.403(7) .
C22 H22 0.9300 .
C23 C24 1.376(8) .
C23 H23 0.9300 .
C24 C25 1.342(8) .
C24 H24 0.9300 .
C25 C26 1.392(7) .
C25 H25 0.9300 .
C26 N6 1.349(5) .
C26 C27 1.464(6) .
C27 N7 1.343(5) .
C27 C28 1.404(6) .
C28 C29 1.354(7) .
C28 H28 0.9300 .
C29 C30 1.364(7) .
C29 H29 0.9300 .
C30 C31 1.367(6) .
C30 H30 0.9300 .
C31 N7 1.327(5) .
C31 H31 0.9300 .
C32 N8 1.332(5) .
C32 C33 1.370(6) .
C32 H32 0.9300 .
C33 C34 1.374(6) .
C33 H33 0.9300 .
C34 C35 1.355(6) .
C34 H34 0.9300 .
C35 C36 1.389(6) .
C35 H35 0.9300 .
C36 N8 1.352(5) .
C36 C37 1.471(6) .
C37 N9 1.340(5) .
C37 C38 1.388(6) .
C38 C39 1.358(7) .
C38 H38 0.9300 .
C39 C40 1.366(7) .
C39 H39 0.9300 .
C40 C41 1.383(6) .
C40 H40 0.9300 .
C41 N9 1.333(5) .
C41 H41 0.9300 .
O1 H1A 0.8498 .
O1 H1B 0.8501 .
O2 H2A 0.8499 .
O2 H2B 0.8499 .
