#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014660.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_7014660
loop_
_publ_author_name
'Min, Junhui'
'Zhang, Qisheng'
'Sun, Wei'
'Cheng, Yanxiang'
'Wang, Lixiang'
_publ_section_title
;
 Neutral copper(I) phosphorescent complexes from their ionic
 counterparts with 2-(2'-quinolyl)benzimidazole and phosphine mixed
 ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              686
_journal_page_last               693
_journal_paper_doi               10.1039/c0dt01031f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C55 H47 B Cl1.5 Cu F4 N3 O5 P2'
_chemical_formula_weight         1095.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.9810(10)
_cell_angle_beta                 93.1070(10)
_cell_angle_gamma                114.8320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5097(9)
_cell_length_b                   13.1767(9)
_cell_length_c                   18.4459(13)
_cell_measurement_temperature    186(2)
_cell_volume                     2678.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15564
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1127
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0678
_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)+(0.1263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                7122
_reflns_number_total             10315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01031F.TXT
_cod_data_source_block           q110
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55 H47 B Cl1.50 Cu F4 N3 O5 P2'
_cod_database_code               7014660
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
Cu Cu 0.21830(4) 0.36848(4) 0.23051(3) 0.03111(17) Uani 1 1 d . . .
P1 P 0.32491(9) 0.40010(9) 0.13755(6) 0.0302(2) Uani 1 1 d . . .
P2 P 0.17083(8) 0.51634(9) 0.27550(5) 0.0290(2) Uani 1 1 d . . .
O1 O 0.4238(2) 0.6199(2) 0.24781(15) 0.0336(6) Uani 1 1 d . . .
N1 N 0.0650(3) 0.2268(3) 0.2381(2) 0.0366(8) Uani 1 1 d . . .
N2 N -0.0276(3) 0.1317(3) 0.3220(2) 0.0456(9) Uani 1 1 d . . .
N3 N 0.2817(3) 0.3282(3) 0.32483(18) 0.0341(8) Uani 1 1 d . . .
C1 C -0.0570(4) 0.1748(4) 0.2145(3) 0.0414(10) Uani 1 1 d . . .
C2 C -0.1225(4) 0.1761(4) 0.1514(3) 0.0506(12) Uani 1 1 d . . .
H2 H -0.0852 0.2134 0.1154 0.051 Uiso 1 1 calc R . .
C3 C -0.2450(4) 0.1197(5) 0.1444(3) 0.0627(15) Uani 1 1 d . . .
H3 H -0.2911 0.1210 0.1037 0.063 Uiso 1 1 calc R . .
C4 C -0.3013(4) 0.0607(5) 0.1972(4) 0.0688(17) Uani 1 1 d . . .
H4 H -0.3840 0.0225 0.1899 0.069 Uiso 1 1 calc R . .
C5 C -0.2391(4) 0.0573(4) 0.2591(3) 0.0579(14) Uani 1 1 d . . .
H5 H -0.2772 0.0183 0.2942 0.058 Uiso 1 1 calc R . .
C6 C -0.1158(4) 0.1151(4) 0.2667(3) 0.0449(11) Uani 1 1 d . . .
C7 C 0.0788(4) 0.2007(3) 0.3024(2) 0.0380(10) Uani 1 1 d . . .
C8 C 0.1946(4) 0.2447(4) 0.3475(2) 0.0378(10) Uani 1 1 d . . .
C9 C 0.2129(4) 0.2033(4) 0.4104(3) 0.0496(12) Uani 1 1 d . . .
H9 H 0.1498 0.1464 0.4253 0.050 Uiso 1 1 calc R . .
C10 C 0.3263(4) 0.2494(4) 0.4488(3) 0.0525(12) Uani 1 1 d . . .
H10 H 0.3407 0.2239 0.4903 0.053 Uiso 1 1 calc R . .
C11 C 0.4194(4) 0.3339(4) 0.4257(3) 0.0425(10) Uani 1 1 d . . .
C12 C 0.5399(4) 0.3851(4) 0.4630(3) 0.0519(12) Uani 1 1 d . . .
H12 H 0.5587 0.3602 0.5037 0.052 Uiso 1 1 calc R . .
C13 C 0.6257(4) 0.4687(5) 0.4391(3) 0.0522(12) Uani 1 1 d . . .
H13 H 0.7039 0.5000 0.4629 0.052 Uiso 1 1 calc R . .
C14 C 0.5997(4) 0.5100(4) 0.3790(3) 0.0493(12) Uani 1 1 d . . .
H14 H 0.6603 0.5686 0.3637 0.049 Uiso 1 1 calc R . .
C15 C 0.4859(4) 0.4646(4) 0.3430(2) 0.0385(10) Uani 1 1 d . . .
H15 H 0.4691 0.4938 0.3041 0.038 Uiso 1 1 calc R . .
C16 C 0.3950(4) 0.3754(4) 0.3638(2) 0.0340(9) Uani 1 1 d . . .
C17 C 0.2658(4) 0.2991(3) 0.0459(2) 0.0341(9) Uani 1 1 d . . .
C18 C 0.3347(4) 0.2968(4) -0.0099(3) 0.0467(11) Uani 1 1 d . . .
H18 H 0.4147 0.3495 -0.0016 0.047 Uiso 1 1 calc R . .
C19 C 0.2869(5) 0.2174(4) -0.0779(3) 0.0579(13) Uani 1 1 d . . .
H19 H 0.3345 0.2166 -0.1147 0.058 Uiso 1 1 calc R . .
C20 C 0.1682(5) 0.1396(4) -0.0906(3) 0.0573(13) Uani 1 1 d . . .
H20 H 0.1353 0.0875 -0.1366 0.057 Uiso 1 1 calc R . .
C21 C 0.0983(4) 0.1388(4) -0.0356(3) 0.0561(13) Uani 1 1 d . . .
H21 H 0.0188 0.0849 -0.0440 0.056 Uiso 1 1 calc R . .
C22 C 0.1465(4) 0.2186(4) 0.0329(3) 0.0454(11) Uani 1 1 d . . .
H22 H 0.0990 0.2181 0.0699 0.045 Uiso 1 1 calc R . .
C23 C 0.4718(3) 0.4033(4) 0.1538(2) 0.0352(9) Uani 1 1 d . . .
C24 C 0.4752(4) 0.3075(5) 0.1720(3) 0.0532(12) Uani 1 1 d . . .
H24 H 0.4048 0.2470 0.1768 0.053 Uiso 1 1 calc R . .
C25 C 0.5820(5) 0.3002(6) 0.1832(3) 0.0673(16) Uani 1 1 d . . .
H25 H 0.5829 0.2345 0.1941 0.067 Uiso 1 1 calc R . .
C26 C 0.6853(5) 0.3897(6) 0.1781(3) 0.0709(18) Uani 1 1 d . . .
H26 H 0.7570 0.3847 0.1848 0.071 Uiso 1 1 calc R . .
C27 C 0.6844(4) 0.4870(6) 0.1630(3) 0.0656(16) Uani 1 1 d . . .
H27 H 0.7561 0.5483 0.1611 0.066 Uiso 1 1 calc R . .
C28 C 0.5776(4) 0.4961(4) 0.1504(3) 0.0477(12) Uani 1 1 d . . .
H28 H 0.5776 0.5625 0.1401 0.048 Uiso 1 1 calc R . .
C29 C 0.3546(3) 0.5402(3) 0.1183(2) 0.0323(9) Uani 1 1 d . . .
C30 C 0.3297(4) 0.5552(4) 0.0470(2) 0.0408(10) Uani 1 1 d . . .
H30 H 0.3030 0.4930 0.0058 0.041 Uiso 1 1 calc R . .
C31 C 0.3447(5) 0.6619(5) 0.0377(3) 0.0547(13) Uani 1 1 d . . .
H31 H 0.3299 0.6715 -0.0099 0.055 Uiso 1 1 calc R . .
C32 C 0.3815(5) 0.7544(4) 0.0986(3) 0.0545(13) Uani 1 1 d . . .
H32 H 0.3888 0.8251 0.0918 0.054 Uiso 1 1 calc R . .
C33 C 0.4075(4) 0.7428(4) 0.1695(3) 0.0442(11) Uani 1 1 d . . .
H33 H 0.4333 0.8052 0.2105 0.044 Uiso 1 1 calc R . .
C34 C 0.3940(3) 0.6358(3) 0.1783(2) 0.0322(9) Uani 1 1 d . . .
C35 C 0.4060(3) 0.6845(3) 0.3111(2) 0.0331(9) Uani 1 1 d . . .
C36 C 0.5041(4) 0.7795(4) 0.3539(2) 0.0403(10) Uani 1 1 d . . .
H36 H 0.5796 0.8012 0.3402 0.040 Uiso 1 1 calc R . .
C37 C 0.4857(4) 0.8415(4) 0.4184(3) 0.0467(11) Uani 1 1 d . . .
H37 H 0.5503 0.9050 0.4483 0.047 Uiso 1 1 calc R . .
C38 C 0.3750(4) 0.8109(4) 0.4385(3) 0.0448(11) Uani 1 1 d . . .
H38 H 0.3645 0.8548 0.4808 0.045 Uiso 1 1 calc R . .
C39 C 0.2782(4) 0.7146(4) 0.3960(2) 0.0376(10) Uani 1 1 d . . .
H39 H 0.2030 0.6936 0.4101 0.038 Uiso 1 1 calc R . .
C40 C 0.2933(3) 0.6490(3) 0.3318(2) 0.0314(9) Uani 1 1 d . . .
C41 C 0.0610(3) 0.4696(3) 0.3373(2) 0.0315(9) Uani 1 1 d . . .
C42 C -0.0581(4) 0.4446(4) 0.3168(3) 0.0445(11) Uani 1 1 d . . .
H42 H -0.0798 0.4662 0.2753 0.045 Uiso 1 1 calc R . .
C43 C -0.1451(4) 0.3874(5) 0.3582(3) 0.0552(13) Uani 1 1 d . . .
H43 H -0.2242 0.3710 0.3438 0.055 Uiso 1 1 calc R . .
C44 C -0.1154(5) 0.3555(4) 0.4193(3) 0.0562(14) Uani 1 1 d . . .
H44 H -0.1739 0.3162 0.4460 0.056 Uiso 1 1 calc R . .
C45 C 0.0030(5) 0.3822(4) 0.4413(3) 0.0540(13) Uani 1 1 d . . .
H45 H 0.0242 0.3623 0.4837 0.054 Uiso 1 1 calc R . .
C46 C 0.0898(4) 0.4384(4) 0.4005(2) 0.0423(10) Uani 1 1 d . . .
H46 H 0.1687 0.4554 0.4158 0.042 Uiso 1 1 calc R . .
C47 C 0.1015(3) 0.5650(4) 0.2088(2) 0.0353(9) Uani 1 1 d . . .
C48 C 0.1019(4) 0.6711(4) 0.2225(3) 0.0514(12) Uani 1 1 d . . .
H48 H 0.1433 0.7249 0.2668 0.051 Uiso 1 1 calc R . .
C49 C 0.0405(5) 0.6983(6) 0.1704(4) 0.0724(18) Uani 1 1 d . . .
H49 H 0.0418 0.7707 0.1793 0.072 Uiso 1 1 calc R . .
C50 C -0.0232(5) 0.6166(6) 0.1044(4) 0.0708(18) Uani 1 1 d . . .
H50 H -0.0654 0.6346 0.0699 0.071 Uiso 1 1 calc R . .
C51 C -0.0242(4) 0.5131(6) 0.0902(3) 0.0657(16) Uani 1 1 d . . .
H51 H -0.0671 0.4593 0.0461 0.066 Uiso 1 1 calc R . .
C52 C 0.0392(4) 0.4857(5) 0.1416(2) 0.0499(12) Uani 1 1 d . . .
H52 H 0.0400 0.4141 0.1310 0.050 Uiso 1 1 calc R . .
C53 C 0.9208(7) 0.8192(6) 0.3615(4) 0.092(2) Uani 1 1 d . . .
H53A H 0.8936 0.8485 0.4053 0.092 Uiso 1 1 calc R . .
H53B H 1.0022 0.8739 0.3612 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.8308(2) 0.8070(2) 0.28127(11) 0.1160(7) Uani 1 1 d . . .
Cl2 Cl 0.91757(14) 0.68721(13) 0.36656(10) 0.0781(5) Uani 1 1 d . . .
B B 0.8289(5) 0.0421(6) 0.4770(4) 0.0544(15) Uani 1 1 d . . .
F1 F 0.7725(3) -0.0753(3) 0.4459(3) 0.1075(14) Uani 1 1 d . . .
F2 F 0.7687(4) 0.0864(4) 0.4401(3) 0.1142(16) Uani 1 1 d . . .
F3 F 0.8209(4) 0.0501(4) 0.5514(2) 0.1079(14) Uani 1 1 d . . .
F4 F 0.9452(2) 0.0792(3) 0.46219(18) 0.0682(9) Uani 1 1 d . . .
C54 C 0.2866(11) 0.0082(8) 0.0579(6) 0.138(4) Uani 1 1 d . . .
O2 O 0.2108(5) -0.1056(8) 0.0473(3) 0.136(3) Uani 1 1 d . . .
O4 O 0.4586(4) 0.0282(4) 0.0245(3) 0.116(2) Uani 1 1 d . . .
C55 C 0.2540(13) 0.0039(16) 0.1469(10) 0.119(6) Uiso 0.50 1 d PD . .
O3 O 0.3526(10) 0.0223(9) 0.2032(6) 0.106(3) Uiso 0.50 1 d PD . .
C56 C 0.3641(9) 0.0017(13) 0.3308(8) 0.117(5) Uiso 0.50 1 d PD . .
Cl3 Cl 0.2936(6) 0.0192(6) 0.2565(4) 0.172(2) Uiso 0.50 1 d PD . .
Cl4 Cl 0.5091(5) 0.0942(5) 0.3411(3) 0.1468(19) Uiso 0.50 1 d PD . .
O5 O 1.0401(19) 0.912(2) 0.3005(13) 0.243(9) Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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 Cu N3 80.62(13) . . ?
N1 Cu P1 130.62(10) . . ?
N3 Cu P1 119.93(9) . . ?
N1 Cu P2 101.47(10) . . ?
N3 Cu P2 106.55(10) . . ?
P1 Cu P2 112.33(4) . . ?
C23 P1 C17 100.49(18) . . ?
C23 P1 C29 104.71(19) . . ?
C17 P1 C29 104.26(18) . . ?
C23 P1 Cu 115.50(13) . . ?
C17 P1 Cu 119.17(14) . . ?
C29 P1 Cu 111.07(13) . . ?
C41 P2 C47 103.69(18) . . ?
C41 P2 C40 105.08(18) . . ?
C47 P2 C40 104.31(18) . . ?
C41 P2 Cu 108.29(13) . . ?
C47 P2 Cu 118.08(15) . . ?
C40 P2 Cu 116.02(13) . . ?
C35 O1 C34 118.1(3) . . ?
C7 N1 C1 105.4(3) . . ?
C7 N1 Cu 109.0(3) . . ?
C1 N1 Cu 140.7(3) . . ?
C7 N2 C6 106.6(4) . . ?
C8 N3 C16 118.5(3) . . ?
C8 N3 Cu 112.0(3) . . ?
C16 N3 Cu 129.6(3) . . ?
N1 C1 C2 130.4(4) . . ?
N1 C1 C6 109.5(4) . . ?
C2 C1 C6 120.1(4) . . ?
C3 C2 C1 117.2(5) . . ?
C2 C3 C4 121.5(5) . . ?
C5 C4 C3 122.3(5) . . ?
C4 C5 C6 116.3(5) . . ?
N2 C6 C5 131.5(5) . . ?
N2 C6 C1 105.9(4) . . ?
C5 C6 C1 122.6(5) . . ?
N1 C7 N2 112.6(4) . . ?
N1 C7 C8 122.4(4) . . ?
N2 C7 C8 124.9(4) . . ?
N3 C8 C9 123.2(4) . . ?
N3 C8 C7 114.0(4) . . ?
C9 C8 C7 122.7(4) . . ?
C10 C9 C8 118.3(4) . . ?
C9 C10 C11 120.1(4) . . ?
C10 C11 C16 119.3(4) . . ?
C10 C11 C12 122.8(4) . . ?
C16 C11 C12 117.9(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 121.3(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 120.7(4) . . ?
N3 C16 C15 119.5(4) . . ?
N3 C16 C11 120.6(4) . . ?
C15 C16 C11 119.8(4) . . ?
C18 C17 C22 118.6(4) . . ?
C18 C17 P1 123.1(3) . . ?
C22 C17 P1 118.3(3) . . ?
C19 C18 C17 121.2(4) . . ?
C20 C19 C18 119.7(5) . . ?
C21 C20 C19 120.3(5) . . ?
C20 C21 C22 120.0(4) . . ?
C17 C22 C21 120.2(4) . . ?
C24 C23 C28 119.5(4) . . ?
C24 C23 P1 116.7(3) . . ?
C28 C23 P1 123.8(4) . . ?
C25 C24 C23 121.0(5) . . ?
C26 C25 C24 119.5(6) . . ?
C25 C26 C27 120.4(5) . . ?
C26 C27 C28 121.3(5) . . ?
C23 C28 C27 118.2(5) . . ?
C34 C29 C30 117.6(4) . . ?
C34 C29 P1 118.6(3) . . ?
C30 C29 P1 123.5(3) . . ?
C31 C30 C29 120.4(4) . . ?
C32 C31 C30 120.5(4) . . ?
C31 C32 C33 120.6(4) . . ?
C34 C33 C32 118.5(4) . . ?
C33 C34 C29 122.3(4) . . ?
C33 C34 O1 121.2(4) . . ?
C29 C34 O1 116.5(3) . . ?
C36 C35 C40 121.8(4) . . ?
C36 C35 O1 118.4(4) . . ?
C40 C35 O1 119.7(3) . . ?
C35 C36 C37 117.8(4) . . ?
C38 C37 C36 121.4(4) . . ?
C37 C38 C39 120.2(4) . . ?
C38 C39 C40 120.2(4) . . ?
C35 C40 C39 118.5(4) . . ?
C35 C40 P2 118.9(3) . . ?
C39 C40 P2 122.6(3) . . ?
C46 C41 C42 117.9(4) . . ?
C46 C41 P2 119.4(3) . . ?
C42 C41 P2 121.7(3) . . ?
C41 C42 C43 120.4(4) . . ?
C44 C43 C42 120.8(5) . . ?
C43 C44 C45 119.4(4) . . ?
C46 C45 C44 120.3(5) . . ?
C45 C46 C41 121.2(4) . . ?
C48 C47 C52 119.0(4) . . ?
C48 C47 P2 124.0(3) . . ?
C52 C47 P2 117.0(3) . . ?
C47 C48 C49 120.1(5) . . ?
C48 C49 C50 119.7(6) . . ?
C51 C50 C49 120.8(5) . . ?
C50 C51 C52 119.9(5) . . ?
C47 C52 C51 120.4(5) . . ?
Cl1 C53 Cl2 111.6(4) . . ?
F2 B F3 116.4(5) . . ?
F2 B F4 111.6(5) . . ?
F3 B F4 113.1(5) . . ?
F2 B F1 104.9(5) . . ?
F3 B F1 103.7(5) . . ?
F4 B F1 105.9(5) . . ?
O2 C54 C55 79.7(10) . . ?
O3 C55 C54 116.0(13) . . ?
O3 C55 Cl3 38.7(6) . . ?
C54 C55 Cl3 154.5(10) . . ?
Cl3 O3 C55 94.2(11) . . ?
Cl4 C56 Cl3 107.3(7) . . ?
O3 Cl3 C56 109.5(9) . . ?
O3 Cl3 C55 47.1(6) . . ?
C56 Cl3 C55 153.3(9) . . ?
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
Cu N1 2.075(3) . ?
Cu N3 2.120(3) . ?
Cu P1 2.2239(11) . ?
Cu P2 2.2906(11) . ?
P1 C23 1.828(4) . ?
P1 C17 1.832(4) . ?
P1 C29 1.832(4) . ?
P2 C41 1.815(4) . ?
P2 C47 1.825(4) . ?
P2 C40 1.835(4) . ?
O1 C35 1.394(5) . ?
O1 C34 1.394(5) . ?
N1 C7 1.318(5) . ?
N1 C1 1.388(5) . ?
N2 C7 1.375(5) . ?
N2 C6 1.377(6) . ?
N3 C8 1.338(5) . ?
N3 C16 1.375(5) . ?
C1 C2 1.395(7) . ?
C1 C6 1.401(6) . ?
C2 C3 1.379(6) . ?
C3 C4 1.396(8) . ?
C4 C5 1.366(8) . ?
C5 C6 1.388(6) . ?
C7 C8 1.451(6) . ?
C8 C9 1.420(6) . ?
C9 C10 1.373(7) . ?
C10 C11 1.386(6) . ?
C11 C16 1.426(6) . ?
C11 C12 1.435(6) . ?
C12 C13 1.343(7) . ?
C13 C14 1.404(7) . ?
C14 C15 1.362(6) . ?
C15 C16 1.385(6) . ?
C17 C18 1.382(6) . ?
C17 C22 1.395(6) . ?
C18 C19 1.385(6) . ?
C19 C20 1.379(7) . ?
C20 C21 1.373(7) . ?
C21 C22 1.394(6) . ?
C23 C24 1.383(6) . ?
C23 C28 1.389(6) . ?
C24 C25 1.386(7) . ?
C25 C26 1.358(8) . ?
C26 C27 1.367(9) . ?
C27 C28 1.401(7) . ?
C29 C34 1.393(6) . ?
C29 C30 1.404(6) . ?
C30 C31 1.385(6) . ?
C31 C32 1.382(7) . ?
C32 C33 1.384(7) . ?
C33 C34 1.390(6) . ?
C35 C36 1.387(5) . ?
C35 C40 1.389(5) . ?
C36 C37 1.398(6) . ?
C37 C38 1.364(6) . ?
C38 C39 1.386(6) . ?
C39 C40 1.398(6) . ?
C41 C46 1.385(6) . ?
C41 C42 1.398(6) . ?
C42 C43 1.399(6) . ?
C43 C44 1.359(7) . ?
C44 C45 1.388(8) . ?
C45 C46 1.385(6) . ?
C47 C48 1.370(6) . ?
C47 C52 1.398(6) . ?
C48 C49 1.388(7) . ?
C49 C50 1.397(9) . ?
C50 C51 1.333(9) . ?
C51 C52 1.396(7) . ?
C53 Cl1 1.749(6) . ?
C53 Cl2 1.744(6) . ?
B F2 1.354(7) . ?
B F3 1.369(7) . ?
B F4 1.389(6) . ?
B F1 1.386(7) . ?
C54 O2 1.364(10) . ?
C54 C55 1.72(2) . ?
O4 O4 1.712(13) 2_655 ?
C55 O3 1.474(9) . ?
C55 Cl3 2.006(17) . ?
O3 Cl3 1.257(11) . ?
C56 Cl4 1.682(9) . ?
C56 Cl3 1.695(9) . ?
