#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319118.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_4319118
loop_
_publ_author_name
'Jamie L. Schneider'
'Victor G. Young'
'William B. Tolman'
_publ_section_title
;
 Copper(I) Chemistry of Bis(pyrazolyl)diphenylborate Ligands: Formation of
 a Heterocycle by Cu-Mediated Acetonitrile Addition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              165
_journal_page_last               168
_journal_paper_doi               10.1021/ic000637j
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'J. Schneider / Prof. W. Tolman'
_chemical_formula_sum            'C61 H66 B3 Cl2 Cu2 F6 N10 Sb'
_chemical_formula_weight         1405.40
_chemical_name_common            99114
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.619(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9617(10)
_cell_length_b                   35.929(3)
_cell_length_c                   14.1137(11)
_cell_measurement_temperature    173(2)
_cell_volume                     6559.7(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11629
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.966
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11629
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      0.961
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_obs          0.0607
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0870P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1668
_refine_ls_wR_factor_obs         0.1469
_reflns_number_observed          6376
_reflns_number_total             11629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000637j_3.cif
_cod_data_source_block           99114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6559.6(9)
_cod_database_code               4319118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.67754(6) 0.14683(2) 0.95951(6) 0.0433(2) Uani 1 d . .
C1 C 0.5811(5) 0.1879(2) 0.7639(5) 0.050(2) Uani 1 d . .
H1A H 0.5479(14) 0.1695(9) 0.8031(16) 0.075 Uiso 1 calc R .
H1B H 0.5888(5) 0.1775(11) 0.7005(12) 0.075 Uiso 1 calc R .
H1C H 0.5383(12) 0.2104(3) 0.7587(27) 0.075 Uiso 1 calc R .
C2 C 0.6825(5) 0.1972(2) 0.8076(5) 0.041(2) Uani 1 d . .
N1 N 0.7288(4) 0.18453(14) 0.8832(4) 0.0428(13) Uani 1 d . .
N2 N 0.7430(4) 0.22512(14) 0.7637(4) 0.0435(13) Uani 1 d . .
N3 N 0.8331(4) 0.23135(14) 0.8169(4) 0.0438(13) Uani 1 d . .
B1 B 0.8399(6) 0.2025(2) 0.9045(6) 0.046(2) Uani 1 d . .
C3 C 0.6565(6) 0.2450(2) 0.6080(5) 0.071(2) Uani 1 d . .
H3A H 0.6691(20) 0.2633(10) 0.5586(19) 0.107 Uiso 1 calc R .
H3B H 0.5913(8) 0.2508(14) 0.6364(9) 0.107 Uiso 1 calc R .
H3C H 0.6522(26) 0.2200(5) 0.5799(25) 0.107 Uiso 1 calc R .
C4 C 0.7423(6) 0.2461(2) 0.6824(5) 0.051(2) Uani 1 d . .
C5 C 0.8338(6) 0.2648(2) 0.6851(5) 0.054(2) Uani 1 d . .
H5A H 0.8555(6) 0.2815(2) 0.6381(5) 0.065 Uiso 1 calc R .
C6 C 0.8903(5) 0.2551(2) 0.7693(5) 0.048(2) Uani 1 d . .
C7 C 0.9977(5) 0.2651(2) 0.8065(6) 0.066(2) Uani 1 d . .
H7A H 1.0043(12) 0.2612(13) 0.8753(7) 0.100 Uiso 1 calc R .
H7B H 1.0113(14) 0.2912(4) 0.7924(31) 0.100 Uiso 1 calc R .
H7C H 1.0478(6) 0.2493(9) 0.7760(26) 0.100 Uiso 1 calc R .
C8 C 0.9322(5) 0.1741(2) 0.8863(6) 0.057(2) Uani 1 d . .
C9 C 0.9262(7) 0.1517(2) 0.8066(7) 0.084(3) Uani 1 d . .
H9A H 0.8643(7) 0.1515(2) 0.7668(7) 0.100 Uiso 1 calc R .
C10 C 1.0092(8) 0.1295(3) 0.7834(8) 0.105(3) Uani 1 d . .
H10A H 1.0028(8) 0.1141(3) 0.7286(8) 0.126 Uiso 1 calc R .
C11 C 1.0969(10) 0.1297(4) 0.8370(16) 0.173(8) Uani 1 d . .
H11A H 1.1531(10) 0.1145(4) 0.8206(16) 0.208 Uiso 1 calc R .
C12 C 1.1064(9) 0.1523(4) 0.9181(13) 0.149(6) Uani 1 d . .
H12A H 1.1701(9) 0.1532(4) 0.9552(13) 0.179 Uiso 1 calc R .
C13 C 1.0231(7) 0.1734(3) 0.9443(8) 0.097(3) Uani 1 d . .
H13A H 1.0282(7) 0.1873(3) 1.0017(8) 0.116 Uiso 1 calc R .
C14 C 0.8438(5) 0.2239(3) 1.0047(6) 0.064(2) Uani 1 d . .
C15 C 0.8366(6) 0.2626(3) 1.0143(6) 0.079(3) Uani 1 d . .
H15A H 0.8319(6) 0.2778(3) 0.9591(6) 0.095 Uiso 1 calc R .
C16 C 0.8363(8) 0.2790(4) 1.1024(8) 0.124(5) Uani 1 d . .
H16A H 0.8332(8) 0.3054(4) 1.1060(8) 0.149 Uiso 1 calc R .
C17 C 0.8403(11) 0.2591(6) 1.1847(11) 0.166(9) Uani 1 d . .
H17A H 0.8383(11) 0.2707(6) 1.2450(11) 0.200 Uiso 1 calc R .
C18 C 0.8473(10) 0.2219(6) 1.1751(8) 0.155(8) Uani 1 d . .
H18A H 0.8506(10) 0.2071(6) 1.2311(8) 0.186 Uiso 1 calc R .
C19 C 0.8499(6) 0.2036(3) 1.0886(7) 0.098(3) Uani 1 d . .
H19A H 0.8560(6) 0.1773(3) 1.0868(7) 0.118 Uiso 1 calc R .
Cu2 Cu 0.29599(5) 0.07706(2) 1.21544(5) 0.0347(2) Uani 1 d . .
C20 C 0.4114(4) 0.0345(2) 1.4140(4) 0.041(2) Uani 1 d . .
H20A H 0.4425(9) 0.0375(10) 1.3530(8) 0.061 Uiso 1 calc R .
H20B H 0.4144(5) 0.0083(3) 1.4329(26) 0.061 Uiso 1 calc R .
H20C H 0.4496(8) 0.0496(7) 1.4623(19) 0.061 Uiso 1 calc R .
C21 C 0.3026(4) 0.0469(2) 1.4049(4) 0.0306(13) Uani 1 d . .
N4 N 0.2533(3) 0.06224(13) 1.3355(3) 0.0308(11) Uani 1 d . .
N5 N 0.2400(3) 0.04157(13) 1.4843(3) 0.0333(12) Uani 1 d . .
N6 N 0.1420(3) 0.05431(13) 1.4617(3) 0.0333(12) Uani 1 d . .
B2 B 0.1382(5) 0.0713(2) 1.3585(5) 0.034(2) Uani 1 d . .
C22 C 0.3387(5) 0.0081(2) 1.6202(5) 0.057(2) Uani 1 d . .
H22A H 0.3612(20) -0.0125(8) 1.5808(16) 0.086 Uiso 1 calc R .
H22B H 0.3225(10) -0.0014(11) 1.6826(14) 0.086 Uiso 1 calc R .
H22C H 0.3941(12) 0.0266(4) 1.6280(29) 0.086 Uiso 1 calc R .
C23 C 0.2442(5) 0.0259(2) 1.5729(4) 0.040(2) Uani 1 d . .
C24 C 0.1464(5) 0.0296(2) 1.6041(4) 0.047(2) Uani 1 d . .
H24A H 0.1246(5) 0.0214(2) 1.6637(4) 0.056 Uiso 1 calc R .
C25 C 0.0856(5) 0.0471(2) 1.5345(4) 0.038(2) Uani 1 d . .
C26 C -0.0252(5) 0.0567(2) 1.5319(5) 0.053(2) Uani 1 d . .
H26A H -0.0364(7) 0.0807(6) 1.4998(27) 0.079 Uiso 1 calc R .
H26B H -0.0473(9) 0.0585(12) 1.5969(5) 0.079 Uiso 1 calc R .
H26C H -0.0655(5) 0.0374(6) 1.4973(26) 0.079 Uiso 1 calc R .
C27 C 0.1242(4) 0.1160(2) 1.3602(4) 0.040(2) Uani 1 d . .
C28 C 0.1309(5) 0.1372(2) 1.4420(5) 0.048(2) Uani 1 d . .
H28A H 0.1401(5) 0.1250(2) 1.5016(5) 0.058 Uiso 1 calc R .
C29 C 0.1243(6) 0.1761(2) 1.4396(6) 0.068(2) Uani 1 d . .
H29A H 0.1281(6) 0.1900(2) 1.4970(6) 0.082 Uiso 1 calc R .
C30 C 0.1122(6) 0.1942(2) 1.3523(7) 0.069(2) Uani 1 d . .
H30A H 0.1093(6) 0.2206(2) 1.3495(7) 0.083 Uiso 1 calc R .
C31 C 0.1047(6) 0.1737(2) 1.2710(6) 0.067(2) Uani 1 d . .
H31A H 0.0954(6) 0.1859(2) 1.2113(6) 0.080 Uiso 1 calc R .
C32 C 0.1106(5) 0.1354(2) 1.2746(5) 0.049(2) Uani 1 d . .
H32A H 0.1053(5) 0.1218(2) 1.2168(5) 0.058 Uiso 1 calc R .
C33 C 0.0556(4) 0.0488(2) 1.2908(4) 0.0370(15) Uani 1 d . .
C34 C -0.0409(5) 0.0635(2) 1.2612(4) 0.046(2) Uani 1 d . .
H34A H -0.0586(5) 0.0876(2) 1.2829(4) 0.055 Uiso 1 calc R .
C35 C -0.1115(5) 0.0446(2) 1.2017(5) 0.057(2) Uani 1 d . .
H35A H -0.1761(5) 0.0558(2) 1.1830(5) 0.069 Uiso 1 calc R .
C36 C -0.0884(6) 0.0100(2) 1.1700(5) 0.057(2) Uani 1 d . .
H36A H -0.1359(6) -0.0029(2) 1.1279(5) 0.068 Uiso 1 calc R .
C37 C 0.0049(6) -0.0060(2) 1.1996(5) 0.054(2) Uani 1 d . .
H37A H 0.0205(6) -0.0305(2) 1.1794(5) 0.065 Uiso 1 calc R .
C38 C 0.0763(5) 0.0133(2) 1.2587(4) 0.043(2) Uani 1 d . .
H38A H 0.1405(5) 0.0019(2) 1.2775(4) 0.052 Uiso 1 calc R .
N7 N 0.6627(3) 0.09950(13) 1.0144(3) 0.0316(11) Uani 1 d . .
N8 N 0.5786(3) 0.08651(12) 1.0619(3) 0.0304(11) Uani 1 d . .
C39 C 0.8195(5) 0.0739(2) 0.9468(5) 0.061(2) Uani 1 d . .
H39A H 0.8627(16) 0.0933(9) 0.9776(20) 0.092 Uiso 1 calc R .
H39B H 0.8021(5) 0.0808(12) 0.8805(9) 0.092 Uiso 1 calc R .
H39C H 0.8573(18) 0.0503(4) 0.9490(28) 0.092 Uiso 1 calc R .
C40 C 0.7212(5) 0.0697(2) 0.9982(4) 0.041(2) Uani 1 d . .
C41 C 0.6781(5) 0.0383(2) 1.0341(4) 0.040(2) Uani 1 d . .
H41A H 0.7046(5) 0.0137(2) 1.0314(4) 0.048 Uiso 1 calc R .
C42 C 0.5898(4) 0.0491(2) 1.0744(4) 0.0332(14) Uani 1 d . .
C43 C 0.5127(5) 0.0254(2) 1.1220(4) 0.043(2) Uani 1 d . .
H43A H 0.4886(22) 0.0386(5) 1.1771(16) 0.065 Uiso 1 calc R .
H43B H 0.5454(9) 0.0019(5) 1.1428(24) 0.065 Uiso 1 calc R .
H43C H 0.4537(14) 0.0201(9) 1.0771(9) 0.065 Uiso 1 calc R .
N9 N 0.3005(3) 0.08154(12) 1.0816(3) 0.0311(11) Uani 1 d . .
N10 N 0.3886(3) 0.09053(12) 1.0358(3) 0.0289(11) Uani 1 d . .
C44 C 0.1276(5) 0.0543(2) 1.0405(5) 0.059(2) Uani 1 d . .
H44A H 0.1135(15) 0.0642(10) 1.1031(15) 0.088 Uiso 1 calc R .
H44B H 0.1246(11) 0.0270(2) 1.0420(31) 0.088 Uiso 1 calc R .
H44C H 0.0759(6) 0.0637(11) 0.9929(18) 0.088 Uiso 1 calc R .
C45 C 0.2334(5) 0.0664(2) 1.0154(4) 0.039(2) Uani 1 d . .
C46 C 0.2774(4) 0.0653(2) 0.9293(4) 0.0370(15) Uani 1 d . .
H46A H 0.2466(4) 0.0557(2) 0.8715(4) 0.044 Uiso 1 calc R .
C47 C 0.3747(4) 0.0807(2) 0.9427(4) 0.0315(13) Uani 1 d . .
C48 C 0.4542(5) 0.0857(2) 0.8709(4) 0.041(2) Uani 1 d . .
H48A H 0.4804(21) 0.1112(3) 0.8738(18) 0.062 Uiso 1 calc R .
H48B H 0.4226(8) 0.0807(10) 0.8072(5) 0.062 Uiso 1 calc R .
H48C H 0.5114(14) 0.0683(7) 0.8848(16) 0.062 Uiso 1 calc R .
B3 B 0.4841(5) 0.1116(2) 1.0854(5) 0.031(2) Uani 1 d . .
C49 C 0.4913(4) 0.1540(2) 1.0438(4) 0.0322(14) Uani 1 d . .
C50 C 0.4148(5) 0.1694(2) 0.9811(4) 0.039(2) Uani 1 d . .
H50A H 0.3609(5) 0.1539(2) 0.9549(4) 0.046 Uiso 1 calc R .
C51 C 0.4158(6) 0.2066(2) 0.9566(5) 0.053(2) Uani 1 d . .
H51A H 0.3625(6) 0.2163(2) 0.9143(5) 0.064 Uiso 1 calc R .
C52 C 0.4922(7) 0.2294(2) 0.9923(6) 0.063(2) Uani 1 d . .
H52A H 0.4924(7) 0.2549(2) 0.9748(6) 0.075 Uiso 1 calc R .
C53 C 0.5692(6) 0.2156(2) 1.0538(5) 0.056(2) Uani 1 d . .
H53A H 0.6230(6) 0.2315(2) 1.0782(5) 0.067 Uiso 1 calc R .
C54 C 0.5686(5) 0.1786(2) 1.0802(5) 0.041(2) Uani 1 d . .
H54A H 0.6215(5) 0.1695(2) 1.1238(5) 0.049 Uiso 1 calc R .
C55 C 0.4758(5) 0.1159(2) 1.1996(4) 0.0347(14) Uani 1 d . .
C56 C 0.3948(5) 0.1366(2) 1.2355(4) 0.042(2) Uani 1 d . .
H56A H 0.3403(5) 0.1455(2) 1.1933(4) 0.050 Uiso 1 calc R .
C57 C 0.3933(6) 0.1444(2) 1.3336(5) 0.057(2) Uani 1 d . .
H57A H 0.3370(6) 0.1577(2) 1.3572(5) 0.068 Uiso 1 calc R .
C58 C 0.4723(7) 0.1327(2) 1.3942(5) 0.069(2) Uani 1 d . .
H58A H 0.4711(7) 0.1382(2) 1.4600(5) 0.083 Uiso 1 calc R .
C59 C 0.5549(6) 0.1129(2) 1.3613(5) 0.060(2) Uani 1 d . .
H59A H 0.6105(6) 0.1051(2) 1.4038(5) 0.072 Uiso 1 calc R .
C60 C 0.5546(5) 0.1047(2) 1.2656(5) 0.045(2) Uani 1 d . .
H60A H 0.6106(5) 0.0908(2) 1.2436(5) 0.054 Uiso 1 calc R .
Sb1 Sb 0.66777(7) 0.07882(3) 0.65630(8) 0.0486(3) Uani 0.830(4) d PD 1
F1 F 0.6491(3) 0.10569(9) 0.7659(2) 0.0624(11) Uani 0.830(4) d PD 1
F6 F 0.6864(3) 0.05194(10) 0.5467(2) 0.124(3) Uani 0.830(4) d PD 1
F2 F 0.8089(2) 0.07838(15) 0.6866(3) 0.110(3) Uani 0.830(4) d PD 1
F5 F 0.5266(2) 0.07924(14) 0.6260(3) 0.132(3) Uani 0.830(4) d PD 1
F3 F 0.6825(3) 0.12305(8) 0.5911(3) 0.103(2) Uani 0.830(4) d PD 1
F4 F 0.6531(4) 0.03457(8) 0.7215(3) 0.116(3) Uani 0.830(4) d PD 1
Sb1' Sb 0.6836(4) 0.08795(14) 0.6322(3) 0.0486(3) Uani 0.170(4) d PD 2
F1' F 0.6554(10) 0.1019(4) 0.7542(5) 0.0624(11) Uani 0.170(4) d PD 2
F6' F 0.7119(10) 0.0739(4) 0.5101(5) 0.124(3) Uani 0.170(4) d PD 2
F2' F 0.8149(6) 0.1081(5) 0.6500(12) 0.110(3) Uani 0.170(4) d PD 2
F5' F 0.5523(7) 0.0677(5) 0.6143(12) 0.132(3) Uani 0.170(4) d PD 2
F3' F 0.6338(14) 0.1333(3) 0.5864(13) 0.103(2) Uani 0.170(4) d PD 2
F4' F 0.7335(15) 0.0426(3) 0.6779(14) 0.116(3) Uani 0.170(4) d PD 2
Cl1 Cl 0.7590(6) 0.1938(2) 0.4042(6) 0.176(3) Uani 0.652(5) d PDU 3
C61 C 0.8427(21) 0.1559(4) 0.4544(13) 0.185(11) Uani 0.652(5) d PDU 3
H61A H 0.8023(21) 0.1329(4) 0.4631(13) 0.222 Uiso 0.652(5) calc PR 3
H61B H 0.8996(21) 0.1504(4) 0.4129(13) 0.222 Uiso 0.652(5) calc PR 3
Cl2 Cl 0.8934(4) 0.17492(15) 0.5703(4) 0.145(2) Uani 0.652(5) d PDU 3
Cl1' Cl 0.8144(13) 0.1916(5) 0.4503(9) 0.176(3) Uani 0.348(5) d PDU 4
C61' C 0.8414(26) 0.1436(8) 0.4115(16) 0.199(13) Uani 0.348(5) d PDU 4
H61C H 0.9162(26) 0.1380(8) 0.4193(16) 0.238 Uiso 0.348(5) calc PR 4
H61B H 0.8031(26) 0.1252(8) 0.4480(16) 0.238 Uiso 0.348(5) calc PR 4
Cl2' Cl 0.7956(9) 0.1434(3) 0.2849(12) 0.215(6) Uani 0.348(5) d PDU 4
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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
N1 Cu1 N7 159.4(2) . . ?
N1 Cu1 C54 107.0(2) . . ?
N7 Cu1 C54 93.1(2) . . ?
N1 C2 N2 111.7(6) . . ?
N1 C2 C1 129.6(6) . . ?
N2 C2 C1 118.7(6) . . ?
C2 N1 B1 112.7(5) . . ?
C2 N1 Cu1 125.0(4) . . ?
B1 N1 Cu1 122.3(4) . . ?
N3 N2 C4 109.2(5) . . ?
N3 N2 C2 110.3(5) . . ?
C4 N2 C2 140.3(6) . . ?
C6 N3 N2 108.0(5) . . ?
C6 N3 B1 142.1(6) . . ?
N2 N3 B1 108.7(5) . . ?
N1 B1 C8 112.7(6) . . ?
N1 B1 C14 109.8(5) . . ?
C8 B1 C14 117.6(6) . . ?
N1 B1 N3 96.4(5) . . ?
C8 B1 N3 106.9(5) . . ?
C14 B1 N3 111.4(6) . . ?
C5 C4 N2 106.8(6) . . ?
C5 C4 C3 130.4(7) . . ?
N2 C4 C3 122.7(7) . . ?
C4 C5 C6 108.0(6) . . ?
N3 C6 C5 107.9(6) . . ?
N3 C6 C7 120.6(6) . . ?
C5 C6 C7 131.4(6) . . ?
C9 C8 C13 118.1(8) . . ?
C9 C8 B1 119.8(7) . . ?
C13 C8 B1 121.9(8) . . ?
C8 C9 C10 121.3(9) . . ?
C11 C10 C9 120.6(12) . . ?
C10 C11 C12 119.8(12) . . ?
C13 C12 C11 120.3(12) . . ?
C12 C13 C8 119.7(11) . . ?
C19 C14 C15 116.0(9) . . ?
C19 C14 B1 119.7(8) . . ?
C15 C14 B1 124.2(7) . . ?
C16 C15 C14 121.1(10) . . ?
C17 C16 C15 122.8(14) . . ?
C18 C17 C16 115.8(13) . . ?
C17 C18 C19 124.2(15) . . ?
C18 C19 C14 120.0(12) . . ?
N4 Cu2 N9 160.6(2) . . ?
N4 C21 N5 112.3(5) . . ?
N4 C21 C20 129.3(5) . . ?
N5 C21 C20 118.4(5) . . ?
C21 N4 B2 111.7(4) . . ?
C21 N4 Cu2 130.9(4) . . ?
B2 N4 Cu2 117.3(4) . . ?
N6 N5 C23 109.5(4) . . ?
N6 N5 C21 109.6(4) . . ?
C23 N5 C21 140.8(5) . . ?
C25 N6 N5 107.6(5) . . ?
C25 N6 B2 143.8(5) . . ?
N5 N6 B2 108.6(4) . . ?
N6 B2 N4 97.8(4) . . ?
N6 B2 C33 109.5(5) . . ?
N4 B2 C33 112.1(5) . . ?
N6 B2 C27 111.6(5) . . ?
N4 B2 C27 108.5(5) . . ?
C33 B2 C27 116.0(5) . . ?
N5 C23 C24 105.6(5) . . ?
N5 C23 C22 124.4(5) . . ?
C24 C23 C22 129.9(6) . . ?
C25 C24 C23 108.3(5) . . ?
N6 C25 C24 109.0(5) . . ?
N6 C25 C26 121.2(6) . . ?
C24 C25 C26 129.7(5) . . ?
C28 C27 C32 116.5(6) . . ?
C28 C27 B2 124.0(6) . . ?
C32 C27 B2 119.4(6) . . ?
C27 C28 C29 122.0(7) . . ?
C30 C29 C28 119.4(7) . . ?
C31 C30 C29 119.4(7) . . ?
C30 C31 C32 120.5(7) . . ?
C31 C32 C27 122.3(7) . . ?
C38 C33 C34 116.1(6) . . ?
C38 C33 B2 121.5(5) . . ?
C34 C33 B2 122.4(6) . . ?
C35 C34 C33 122.8(7) . . ?
C36 C35 C34 119.9(7) . . ?
C35 C36 C37 119.3(7) . . ?
C36 C37 C38 120.6(7) . . ?
C33 C38 C37 121.3(6) . . ?
C40 N7 N8 106.4(4) . . ?
C40 N7 Cu1 125.2(4) . . ?
N8 N7 Cu1 127.1(3) . . ?
C42 N8 N7 108.2(4) . . ?
C42 N8 B3 128.0(4) . . ?
N7 N8 B3 123.5(4) . . ?
N7 C40 C41 110.3(5) . . ?
N7 C40 C39 120.4(6) . . ?
C41 C40 C39 129.3(6) . . ?
C42 C41 C40 106.9(5) . . ?
N8 C42 C41 108.2(5) . . ?
N8 C42 C43 123.3(5) . . ?
C41 C42 C43 128.5(5) . . ?
C45 N9 N10 106.7(4) . . ?
C45 N9 Cu2 126.5(4) . . ?
N10 N9 Cu2 124.1(4) . . ?
C47 N10 N9 109.1(4) . . ?
C47 N10 B3 127.2(4) . . ?
N9 N10 B3 123.5(4) . . ?
N9 C45 C46 109.7(5) . . ?
N9 C45 C44 120.8(5) . . ?
C46 C45 C44 129.5(6) . . ?
C45 C46 C47 107.2(5) . . ?
N10 C47 C46 107.4(5) . . ?
N10 C47 C48 124.5(5) . . ?
C46 C47 C48 128.0(5) . . ?
N8 B3 N10 103.4(4) . . ?
N8 B3 C55 111.3(5) . . ?
N10 B3 C55 112.7(5) . . ?
N8 B3 C49 113.3(4) . . ?
N10 B3 C49 110.4(5) . . ?
C55 B3 C49 106.0(5) . . ?
C50 C49 C54 116.3(5) . . ?
C50 C49 B3 122.6(5) . . ?
C54 C49 B3 120.5(5) . . ?
C51 C50 C49 121.5(6) . . ?
C52 C51 C50 120.6(7) . . ?
C51 C52 C53 120.0(7) . . ?
C52 C53 C54 120.2(7) . . ?
C53 C54 C49 121.4(7) . . ?
C53 C54 Cu1 103.7(4) . . ?
C49 C54 Cu1 83.5(3) . . ?
C60 C55 C56 116.3(6) . . ?
C60 C55 B3 122.8(5) . . ?
C56 C55 B3 120.2(5) . . ?
C55 C56 C57 120.9(7) . . ?
C58 C57 C56 120.0(7) . . ?
C57 C58 C59 120.9(7) . . ?
C60 C59 C58 118.7(7) . . ?
C59 C60 C55 123.2(7) . . ?
F3 Sb1 F1 89.47(13) . . ?
F3 Sb1 F5 90.55(13) . . ?
F1 Sb1 F5 90.55(13) . . ?
F3 Sb1 F2 89.47(13) . . ?
F1 Sb1 F2 89.45(13) . . ?
F5 Sb1 F2 179.98(13) . . ?
F3 Sb1 F6 90.54(13) . . ?
F1 Sb1 F6 180.0(2) . . ?
F5 Sb1 F6 89.46(13) . . ?
F2 Sb1 F6 90.53(13) . . ?
F3 Sb1 F4 179.99(15) . . ?
F1 Sb1 F4 90.53(13) . . ?
F5 Sb1 F4 89.46(13) . . ?
F2 Sb1 F4 90.52(13) . . ?
F6 Sb1 F4 89.46(13) . . ?
F3' Sb1' F5' 90.0(5) . . ?
F3' Sb1' F4' 180.0(8) . . ?
F5' Sb1' F4' 90.0(5) . . ?
F3' Sb1' F1' 90.0(5) . . ?
F5' Sb1' F1' 90.0(5) . . ?
F4' Sb1' F1' 90.0(5) . . ?
F3' Sb1' F6' 90.0(5) . . ?
F5' Sb1' F6' 90.0(5) . . ?
F4' Sb1' F6' 90.0(5) . . ?
F1' Sb1' F6' 180.0(8) . . ?
F3' Sb1' F2' 90.0(5) . . ?
F5' Sb1' F2' 180.0(8) . . ?
F4' Sb1' F2' 90.0(5) . . ?
F1' Sb1' F2' 90.0(5) . . ?
F6' Sb1' F2' 90.0(5) . . ?
Cl2 C61 Cl1 103.5(8) . . ?
Cl2' C61' Cl1' 103.4(11) . . ?
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
Cu1 N1 1.878(5) . ?
Cu1 N7 1.884(4) . ?
Cu1 C54 2.549(6) . ?
C1 C2 1.456(8) . ?
C2 N1 1.274(7) . ?
C2 N2 1.437(7) . ?
N1 B1 1.589(9) . ?
N2 N3 1.367(7) . ?
N2 C4 1.373(7) . ?
N3 C6 1.338(7) . ?
N3 B1 1.610(8) . ?
B1 C8 1.607(11) . ?
B1 C14 1.607(11) . ?
C3 C4 1.481(10) . ?
C4 C5 1.360(9) . ?
C5 C6 1.402(9) . ?
C6 C7 1.500(9) . ?
C8 C9 1.380(11) . ?
C8 C13 1.393(10) . ?
C9 C10 1.395(11) . ?
C10 C11 1.33(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.388(15) . ?
C14 C19 1.389(10) . ?
C14 C15 1.399(11) . ?
C15 C16 1.377(12) . ?
C16 C17 1.36(2) . ?
C17 C18 1.35(2) . ?
C18 C19 1.39(2) . ?
Cu2 N4 1.892(4) . ?
Cu2 N9 1.901(5) . ?
C20 C21 1.475(8) . ?
C21 N4 1.263(7) . ?
C21 N5 1.437(7) . ?
N4 B2 1.580(8) . ?
N5 N6 1.369(6) . ?
N5 C23 1.370(7) . ?
N6 C25 1.324(7) . ?
N6 B2 1.577(8) . ?
B2 C33 1.608(9) . ?
B2 C27 1.616(9) . ?
C22 C23 1.500(8) . ?
C23 C24 1.374(8) . ?
C24 C25 1.372(8) . ?
C25 C26 1.476(8) . ?
C27 C28 1.380(8) . ?
C27 C32 1.397(8) . ?
C28 C29 1.400(9) . ?
C29 C30 1.394(10) . ?
C30 C31 1.361(10) . ?
C31 C32 1.379(9) . ?
C33 C38 1.386(8) . ?
C33 C34 1.397(8) . ?
C34 C35 1.381(9) . ?
C35 C36 1.361(10) . ?
C36 C37 1.381(10) . ?
C37 C38 1.391(9) . ?
N7 C40 1.340(7) . ?
N7 N8 1.395(6) . ?
N8 C42 1.362(7) . ?
N8 B3 1.573(8) . ?
C39 C40 1.513(8) . ?
C40 C41 1.371(8) . ?
C41 C42 1.367(8) . ?
C42 C43 1.504(8) . ?
N9 C45 1.350(7) . ?
N9 N10 1.385(6) . ?
N10 C47 1.362(7) . ?
N10 B3 1.576(8) . ?
C44 C45 1.501(8) . ?
C45 C46 1.375(8) . ?
C46 C47 1.380(8) . ?
C47 C48 1.500(7) . ?
B3 C55 1.629(8) . ?
B3 C49 1.639(8) . ?
C49 C50 1.399(8) . ?
C49 C54 1.407(8) . ?
C50 C51 1.381(9) . ?
C51 C52 1.358(10) . ?
C52 C53 1.373(10) . ?
C53 C54 1.380(9) . ?
C55 C60 1.397(8) . ?
C55 C56 1.408(8) . ?
C56 C57 1.414(9) . ?
C57 C58 1.358(10) . ?
C58 C59 1.390(11) . ?
C59 C60 1.383(9) . ?
Sb1 F3 1.852(2) . ?
Sb1 F1 1.853(2) . ?
Sb1 F5 1.852(2) . ?
Sb1 F2 1.853(2) . ?
Sb1 F6 1.853(2) . ?
Sb1 F4 1.853(2) . ?
Sb1' F3' 1.853(2) . ?
Sb1' F5' 1.853(2) . ?
Sb1' F4' 1.852(2) . ?
Sb1' F1' 1.853(2) . ?
Sb1' F6' 1.853(2) . ?
Sb1' F2' 1.853(2) . ?
Cl1 C61 1.855(11) . ?
C61 Cl2 1.854(11) . ?
Cl1' C61' 1.852(12) . ?
C61' Cl2' 1.847(13) . ?
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
N2 C2 N1 B1 -1.4(7) . . . . ?
C1 C2 N1 B1 179.7(6) . . . . ?
N2 C2 N1 Cu1 -178.2(4) . . . . ?
C1 C2 N1 Cu1 2.8(10) . . . . ?
N7 Cu1 N1 C2 105.3(7) . . . . ?
C54 Cu1 N1 C2 -88.5(5) . . . . ?
N7 Cu1 N1 B1 -71.3(8) . . . . ?
C54 Cu1 N1 B1 94.9(5) . . . . ?
N1 C2 N2 N3 -2.0(7) . . . . ?
C1 C2 N2 N3 177.1(5) . . . . ?
N1 C2 N2 C4 173.0(7) . . . . ?
C1 C2 N2 C4 -7.9(11) . . . . ?
C4 N2 N3 C6 -1.8(7) . . . . ?
C2 N2 N3 C6 174.8(5) . . . . ?
C4 N2 N3 B1 -172.3(5) . . . . ?
C2 N2 N3 B1 4.3(6) . . . . ?
C2 N1 B1 C8 -107.9(6) . . . . ?
Cu1 N1 B1 C8 69.1(7) . . . . ?
C2 N1 B1 C14 119.0(6) . . . . ?
Cu1 N1 B1 C14 -64.0(7) . . . . ?
C2 N1 B1 N3 3.5(7) . . . . ?
Cu1 N1 B1 N3 -179.5(4) . . . . ?
C6 N3 B1 N1 -169.7(8) . . . . ?
N2 N3 B1 N1 -4.5(6) . . . . ?
C6 N3 B1 C8 -53.7(11) . . . . ?
N2 N3 B1 C8 111.6(6) . . . . ?
C6 N3 B1 C14 76.0(10) . . . . ?
N2 N3 B1 C14 -118.7(6) . . . . ?
N3 N2 C4 C5 1.2(7) . . . . ?
C2 N2 C4 C5 -173.8(7) . . . . ?
N3 N2 C4 C3 178.3(6) . . . . ?
C2 N2 C4 C3 3.3(12) . . . . ?
N2 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 -177.0(7) . . . . ?
N2 N3 C6 C5 1.6(7) . . . . ?
B1 N3 C6 C5 166.9(8) . . . . ?
N2 N3 C6 C7 -175.3(6) . . . . ?
B1 N3 C6 C7 -10.0(12) . . . . ?
C4 C5 C6 N3 -0.9(7) . . . . ?
C4 C5 C6 C7 175.6(7) . . . . ?
N1 B1 C8 C9 42.9(9) . . . . ?
C14 B1 C8 C9 172.2(7) . . . . ?
N3 B1 C8 C9 -61.8(8) . . . . ?
N1 B1 C8 C13 -142.7(7) . . . . ?
C14 B1 C8 C13 -13.5(10) . . . . ?
N3 B1 C8 C13 112.6(8) . . . . ?
C13 C8 C9 C10 -1.2(13) . . . . ?
B1 C8 C9 C10 173.4(8) . . . . ?
C8 C9 C10 C11 -0.9(16) . . . . ?
C9 C10 C11 C12 0.2(22) . . . . ?
C10 C11 C12 C13 2.5(26) . . . . ?
C11 C12 C13 C8 -4.5(21) . . . . ?
C9 C8 C13 C12 3.8(14) . . . . ?
B1 C8 C13 C12 -170.6(10) . . . . ?
N1 B1 C14 C19 74.5(8) . . . . ?
C8 B1 C14 C19 -56.1(9) . . . . ?
N3 B1 C14 C19 -179.9(6) . . . . ?
N1 B1 C14 C15 -102.4(8) . . . . ?
C8 B1 C14 C15 127.0(7) . . . . ?
N3 B1 C14 C15 3.2(9) . . . . ?
C19 C14 C15 C16 0.3(12) . . . . ?
B1 C14 C15 C16 177.3(7) . . . . ?
C14 C15 C16 C17 -1.6(16) . . . . ?
C15 C16 C17 C18 1.6(21) . . . . ?
C16 C17 C18 C19 -0.3(24) . . . . ?
C17 C18 C19 C14 -1.0(19) . . . . ?
C15 C14 C19 C18 0.9(12) . . . . ?
B1 C14 C19 C18 -176.2(8) . . . . ?
N5 C21 N4 B2 0.8(7) . . . . ?
C20 C21 N4 B2 -178.8(6) . . . . ?
N5 C21 N4 Cu2 178.1(4) . . . . ?
C20 C21 N4 Cu2 -1.4(9) . . . . ?
N9 Cu2 N4 C21 125.1(7) . . . . ?
N9 Cu2 N4 B2 -57.7(8) . . . . ?
N4 C21 N5 N6 1.1(6) . . . . ?
C20 C21 N5 N6 -179.3(5) . . . . ?
N4 C21 N5 C23 175.5(7) . . . . ?
C20 C21 N5 C23 -4.9(10) . . . . ?
C23 N5 N6 C25 0.3(6) . . . . ?
C21 N5 N6 C25 176.6(5) . . . . ?
C23 N5 N6 B2 -178.6(5) . . . . ?
C21 N5 N6 B2 -2.4(6) . . . . ?
C25 N6 B2 N4 -175.8(7) . . . . ?
N5 N6 B2 N4 2.5(5) . . . . ?
C25 N6 B2 C33 -59.0(10) . . . . ?
N5 N6 B2 C33 119.3(5) . . . . ?
C25 N6 B2 C27 70.7(10) . . . . ?
N5 N6 B2 C27 -110.9(5) . . . . ?
C21 N4 B2 N6 -2.0(6) . . . . ?
Cu2 N4 B2 N6 -179.7(3) . . . . ?
C21 N4 B2 C33 -116.7(5) . . . . ?
Cu2 N4 B2 C33 65.5(5) . . . . ?
C21 N4 B2 C27 113.9(5) . . . . ?
Cu2 N4 B2 C27 -63.8(6) . . . . ?
N6 N5 C23 C24 -0.3(7) . . . . ?
C21 N5 C23 C24 -174.8(7) . . . . ?
N6 N5 C23 C22 178.3(6) . . . . ?
C21 N5 C23 C22 3.9(12) . . . . ?
N5 C23 C24 C25 0.1(7) . . . . ?
C22 C23 C24 C25 -178.4(7) . . . . ?
N5 N6 C25 C24 -0.2(7) . . . . ?
B2 N6 C25 C24 178.1(7) . . . . ?
N5 N6 C25 C26 -178.8(6) . . . . ?
B2 N6 C25 C26 -0.4(12) . . . . ?
C23 C24 C25 N6 0.1(8) . . . . ?
C23 C24 C25 C26 178.4(6) . . . . ?
N6 B2 C27 C28 9.4(8) . . . . ?
N4 B2 C27 C28 -97.2(6) . . . . ?
C33 B2 C27 C28 135.7(6) . . . . ?
N6 B2 C27 C32 -174.6(5) . . . . ?
N4 B2 C27 C32 78.8(7) . . . . ?
C33 B2 C27 C32 -48.4(7) . . . . ?
C32 C27 C28 C29 0.0(9) . . . . ?
B2 C27 C28 C29 176.1(6) . . . . ?
C27 C28 C29 C30 -0.9(10) . . . . ?
C28 C29 C30 C31 1.4(11) . . . . ?
C29 C30 C31 C32 -1.0(12) . . . . ?
C30 C31 C32 C27 0.1(11) . . . . ?
C28 C27 C32 C31 0.4(9) . . . . ?
B2 C27 C32 C31 -175.8(6) . . . . ?
N6 B2 C33 C38 -73.8(6) . . . . ?
N4 B2 C33 C38 33.6(7) . . . . ?
C27 B2 C33 C38 158.9(5) . . . . ?
N6 B2 C33 C34 106.0(6) . . . . ?
N4 B2 C33 C34 -146.7(5) . . . . ?
C27 B2 C33 C34 -21.4(8) . . . . ?
C38 C33 C34 C35 -1.4(9) . . . . ?
B2 C33 C34 C35 178.8(6) . . . . ?
C33 C34 C35 C36 0.4(10) . . . . ?
C34 C35 C36 C37 1.4(10) . . . . ?
C35 C36 C37 C38 -2.1(9) . . . . ?
C34 C33 C38 C37 0.8(8) . . . . ?
B2 C33 C38 C37 -179.5(5) . . . . ?
C36 C37 C38 C33 1.0(9) . . . . ?
N1 Cu1 N7 C40 2.7(9) . . . . ?
C54 Cu1 N7 C40 -164.0(5) . . . . ?
N1 Cu1 N7 N8 -162.6(5) . . . . ?
C54 Cu1 N7 N8 30.6(4) . . . . ?
C40 N7 N8 C42 1.0(6) . . . . ?
Cu1 N7 N8 C42 168.6(4) . . . . ?
C40 N7 N8 B3 -173.4(5) . . . . ?
Cu1 N7 N8 B3 -5.8(7) . . . . ?
N8 N7 C40 C41 -0.4(7) . . . . ?
Cu1 N7 C40 C41 -168.3(4) . . . . ?
N8 N7 C40 C39 179.6(5) . . . . ?
Cu1 N7 C40 C39 11.7(8) . . . . ?
N7 C40 C41 C42 -0.3(7) . . . . ?
C39 C40 C41 C42 179.7(7) . . . . ?
N7 N8 C42 C41 -1.1(6) . . . . ?
B3 N8 C42 C41 172.9(5) . . . . ?
N7 N8 C42 C43 -179.1(5) . . . . ?
B3 N8 C42 C43 -5.1(9) . . . . ?
C40 C41 C42 N8 0.9(7) . . . . ?
C40 C41 C42 C43 178.7(6) . . . . ?
N4 Cu2 N9 C45 3.1(9) . . . . ?
N4 Cu2 N9 N10 -155.5(5) . . . . ?
C45 N9 N10 C47 -0.2(6) . . . . ?
Cu2 N9 N10 C47 162.0(4) . . . . ?
C45 N9 N10 B3 175.5(5) . . . . ?
Cu2 N9 N10 B3 -22.4(7) . . . . ?
N10 N9 C45 C46 0.6(6) . . . . ?
Cu2 N9 C45 C46 -161.0(4) . . . . ?
N10 N9 C45 C44 -178.4(6) . . . . ?
Cu2 N9 C45 C44 20.0(8) . . . . ?
N9 C45 C46 C47 -0.8(7) . . . . ?
C44 C45 C46 C47 178.1(7) . . . . ?
N9 N10 C47 C46 -0.3(6) . . . . ?
B3 N10 C47 C46 -175.7(5) . . . . ?
N9 N10 C47 C48 -179.0(5) . . . . ?
B3 N10 C47 C48 5.5(9) . . . . ?
C45 C46 C47 N10 0.6(7) . . . . ?
C45 C46 C47 C48 179.3(6) . . . . ?
C42 N8 B3 N10 -50.7(7) . . . . ?
N7 N8 B3 N10 122.4(5) . . . . ?
C42 N8 B3 C55 70.5(7) . . . . ?
N7 N8 B3 C55 -116.4(5) . . . . ?
C42 N8 B3 C49 -170.2(5) . . . . ?
N7 N8 B3 C49 3.0(7) . . . . ?
C47 N10 B3 N8 -55.9(7) . . . . ?
N9 N10 B3 N8 129.2(5) . . . . ?
C47 N10 B3 C55 -176.2(5) . . . . ?
N9 N10 B3 C55 8.9(7) . . . . ?
C47 N10 B3 C49 65.5(7) . . . . ?
N9 N10 B3 C49 -109.3(5) . . . . ?
N8 B3 C49 C50 122.0(6) . . . . ?
N10 B3 C49 C50 6.6(7) . . . . ?
C55 B3 C49 C50 -115.7(6) . . . . ?
N8 B3 C49 C54 -66.9(7) . . . . ?
N10 B3 C49 C54 177.7(5) . . . . ?
C55 B3 C49 C54 55.4(6) . . . . ?
C54 C49 C50 C51 0.2(8) . . . . ?
B3 C49 C50 C51 171.6(5) . . . . ?
C49 C50 C51 C52 0.5(9) . . . . ?
C50 C51 C52 C53 -0.3(10) . . . . ?
C51 C52 C53 C54 -0.7(10) . . . . ?
C52 C53 C54 C49 1.4(9) . . . . ?
C52 C53 C54 Cu1 92.2(6) . . . . ?
C50 C49 C54 C53 -1.1(8) . . . . ?
B3 C49 C54 C53 -172.7(5) . . . . ?
C50 C49 C54 Cu1 -103.3(4) . . . . ?
B3 C49 C54 Cu1 85.1(4) . . . . ?
N1 Cu1 C54 C53 4.2(6) . . . . ?
N7 Cu1 C54 C53 179.4(5) . . . . ?
N1 Cu1 C54 C49 125.0(4) . . . . ?
N7 Cu1 C54 C49 -59.8(4) . . . . ?
N8 B3 C55 C60 11.6(8) . . . . ?
N10 B3 C55 C60 127.2(6) . . . . ?
C49 B3 C55 C60 -112.0(6) . . . . ?
N8 B3 C55 C56 -178.5(5) . . . . ?
N10 B3 C55 C56 -62.9(7) . . . . ?
C49 B3 C55 C56 57.9(7) . . . . ?
C60 C55 C56 C57 -1.8(8) . . . . ?
B3 C55 C56 C57 -172.3(5) . . . . ?
C55 C56 C57 C58 1.9(9) . . . . ?
C56 C57 C58 C59 -0.5(11) . . . . ?
C57 C58 C59 C60 -0.9(11) . . . . ?
C58 C59 C60 C55 1.1(10) . . . . ?
C56 C55 C60 C59 0.3(9) . . . . ?
B3 C55 C60 C59 170.6(6) . . . . ?
