#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309337.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_4309337
loop_
_publ_author_name
'Wen Li Jia'
'Theresa MCormick'
'Ye Tao'
'Jian-Ping Lu'
'Suning Wang'
_publ_section_title
;
New Phosphorescent Polynuclear Cu(I) Compounds Based on Linear and
Star-Shaped 2-(2'-Pyridyl)benzimidazolyl Derivatives: Syntheses,
Structures, Luminescence, and Electroluminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5706
_journal_page_last               5712
_journal_paper_doi               10.1021/ic0504893
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C117 H100 B2 Cl16 Cu2 F8 N6 P4'
_chemical_formula_weight         2629.77
_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                96.050(7)
_cell_angle_beta                 92.137(8)
_cell_angle_gamma                100.115(7)
_cell_formula_units_Z            2
_cell_length_a                   10.753(4)
_cell_length_b                   12.997(5)
_cell_length_c                   21.737(9)
_cell_measurement_temperature    180(2)
_cell_volume                     2969(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17180
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light yello'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0960P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                5671
_reflns_number_total             11686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0504893si20050515_032134.cif
_cod_data_source_block           jia86
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309337
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 -0.8532(9) -0.1200(11) 0.2005(5) 0.084(4) Uani 1 1 d . . .
Cu1 Cu -0.39402(5) 0.28373(5) 0.29407(3) 0.0284(2) Uani 1 1 d . . .
P1 P -0.53691(12) 0.37397(12) 0.25911(6) 0.0301(4) Uani 1 1 d . . .
P2 P -0.35241(11) 0.26136(12) 0.39364(6) 0.0266(3) Uani 1 1 d . . .
N1 N -0.2338(4) 0.3057(3) 0.24436(18) 0.0262(10) Uani 1 1 d . . .
N2 N -0.4127(4) 0.1350(4) 0.2425(2) 0.0324(11) Uani 1 1 d . . .
N3 N -0.1281(4) 0.2437(4) 0.16790(19) 0.0350(12) Uani 1 1 d . . .
C1 C -0.5517(5) 0.3716(5) 0.1748(2) 0.0345(14) Uani 1 1 d . . .
C2 C -0.4419(5) 0.4003(5) 0.1440(3) 0.0465(17) Uani 1 1 d . . .
H2A H -0.3619 0.4176 0.1662 0.056 Uiso 1 1 calc R . .
C3 C -0.4508(6) 0.4033(6) 0.0801(3) 0.057(2) Uani 1 1 d . . .
H3A H -0.3758 0.4221 0.0590 0.069 Uiso 1 1 calc R . .
C4 C -0.5644(6) 0.3799(6) 0.0471(3) 0.057(2) Uani 1 1 d . . .
H4A H -0.5689 0.3839 0.0037 0.069 Uiso 1 1 calc R . .
C5 C -0.6720(6) 0.3504(7) 0.0775(3) 0.065(2) Uani 1 1 d . . .
H5A H -0.7516 0.3332 0.0549 0.078 Uiso 1 1 calc R . .
C6 C -0.6660(6) 0.3453(6) 0.1415(3) 0.055(2) Uani 1 1 d . . .
H6A H -0.7412 0.3237 0.1619 0.067 Uiso 1 1 calc R . .
C7 C -0.6986(4) 0.3288(5) 0.2794(2) 0.0313(14) Uani 1 1 d . . .
C8 C -0.8697(5) 0.1838(5) 0.2861(3) 0.0428(16) Uani 1 1 d . . .
H8A H -0.9029 0.1106 0.2784 0.051 Uiso 1 1 calc R . .
C9 C -0.9393(5) 0.2500(6) 0.3161(3) 0.0477(18) Uani 1 1 d . . .
H9A H -1.0211 0.2232 0.3287 0.057 Uiso 1 1 calc R . .
C10 C -0.7509(5) 0.2230(5) 0.2670(3) 0.0390(15) Uani 1 1 d . . .
H10A H -0.7046 0.1766 0.2450 0.047 Uiso 1 1 calc R . .
C11 C -0.8907(5) 0.3546(6) 0.3277(3) 0.0469(18) Uani 1 1 d . . .
H11A H -0.9396 0.4004 0.3482 0.056 Uiso 1 1 calc R . .
C12 C -0.7701(5) 0.3959(5) 0.3099(2) 0.0358(14) Uani 1 1 d . . .
H12A H -0.7373 0.4690 0.3185 0.043 Uiso 1 1 calc R . .
C13 C -0.5077(5) 0.5139(5) 0.2850(2) 0.0349(14) Uani 1 1 d . . .
C14 C -0.5651(6) 0.5830(5) 0.2529(3) 0.0480(17) Uani 1 1 d . . .
H14A H -0.6171 0.5573 0.2163 0.058 Uiso 1 1 calc R . .
C15 C -0.5458(8) 0.6875(6) 0.2744(3) 0.064(2) Uani 1 1 d . . .
H15A H -0.5853 0.7345 0.2532 0.077 Uiso 1 1 calc R . .
C16 C -0.4688(8) 0.7244(6) 0.3269(4) 0.068(2) Uani 1 1 d . . .
H16A H -0.4539 0.7975 0.3410 0.082 Uiso 1 1 calc R . .
C17 C -0.4131(7) 0.6581(6) 0.3595(3) 0.0594(19) Uani 1 1 d . . .
H17A H -0.3618 0.6842 0.3962 0.071 Uiso 1 1 calc R . .
C18 C -0.4335(6) 0.5527(5) 0.3376(3) 0.0463(16) Uani 1 1 d . . .
H18A H -0.3950 0.5060 0.3596 0.056 Uiso 1 1 calc R . .
C19 C -0.2924(4) 0.3832(4) 0.4415(2) 0.0269(12) Uani 1 1 d . . .
C20 C -0.1818(5) 0.4452(5) 0.4254(3) 0.0397(15) Uani 1 1 d . . .
H20A H -0.1388 0.4206 0.3910 0.048 Uiso 1 1 calc R . .
C21 C -0.1336(6) 0.5409(5) 0.4581(3) 0.0483(17) Uani 1 1 d . . .
H21A H -0.0574 0.5815 0.4468 0.058 Uiso 1 1 calc R . .
C22 C -0.1965(6) 0.5780(5) 0.5078(3) 0.0515(17) Uani 1 1 d . . .
H22A H -0.1631 0.6441 0.5307 0.062 Uiso 1 1 calc R . .
C23 C -0.3075(6) 0.5193(5) 0.5243(3) 0.0479(17) Uani 1 1 d . . .
H23A H -0.3511 0.5453 0.5581 0.057 Uiso 1 1 calc R . .
C24 C -0.3548(5) 0.4226(5) 0.4916(2) 0.0346(14) Uani 1 1 d . . .
H24A H -0.4309 0.3823 0.5033 0.041 Uiso 1 1 calc R . .
C25 C -0.4846(4) 0.2003(4) 0.4351(2) 0.0261(12) Uani 1 1 d . . .
C26 C -0.6058(4) 0.2016(5) 0.4119(2) 0.0345(14) Uani 1 1 d . . .
H26A H -0.6174 0.2327 0.3749 0.041 Uiso 1 1 calc R . .
C27 C -0.7105(5) 0.1582(5) 0.4418(3) 0.0481(17) Uani 1 1 d . . .
H27A H -0.7932 0.1605 0.4257 0.058 Uiso 1 1 calc R . .
C28 C -0.6950(5) 0.1123(5) 0.4944(3) 0.0432(16) Uani 1 1 d . . .
H28A H -0.7669 0.0820 0.5148 0.052 Uiso 1 1 calc R . .
C29 C -0.5751(5) 0.1096(5) 0.5181(3) 0.0402(15) Uani 1 1 d . . .
H29A H -0.5645 0.0770 0.5546 0.048 Uiso 1 1 calc R . .
C30 C -0.4700(5) 0.1543(4) 0.4889(2) 0.0313(13) Uani 1 1 d . . .
H30A H -0.3876 0.1533 0.5058 0.038 Uiso 1 1 calc R . .
C31 C -0.2323(4) 0.1801(4) 0.4071(2) 0.0292(13) Uani 1 1 d . . .
C32 C -0.1388(4) 0.2057(5) 0.4538(2) 0.0316(13) Uani 1 1 d . . .
H32A H -0.1336 0.2684 0.4812 0.038 Uiso 1 1 calc R . .
C33 C -0.0514(5) 0.1397(5) 0.4608(3) 0.0368(15) Uani 1 1 d . . .
H33A H 0.0122 0.1573 0.4936 0.044 Uiso 1 1 calc R . .
C34 C -0.0562(5) 0.0494(5) 0.4210(3) 0.0369(15) Uani 1 1 d . . .
H34A H 0.0048 0.0056 0.4257 0.044 Uiso 1 1 calc R . .
C35 C -0.1493(5) 0.0232(5) 0.3745(3) 0.0402(15) Uani 1 1 d . . .
H35A H -0.1537 -0.0393 0.3469 0.048 Uiso 1 1 calc R . .
C36 C -0.2382(5) 0.0889(5) 0.3677(3) 0.0359(14) Uani 1 1 d . . .
H36A H -0.3032 0.0703 0.3356 0.043 Uiso 1 1 calc R . .
C37 C -0.0740(5) 0.3485(5) 0.1815(2) 0.0317(13) Uani 1 1 d . . .
C38 C 0.0216(5) 0.4117(6) 0.1559(3) 0.0487(18) Uani 1 1 d . . .
H38A H 0.0651 0.3854 0.1221 0.058 Uiso 1 1 calc R . .
C39 C 0.0510(6) 0.5137(6) 0.1812(3) 0.057(2) Uani 1 1 d . . .
H39A H 0.1194 0.5590 0.1661 0.069 Uiso 1 1 calc R . .
C40 C -0.0162(5) 0.5533(5) 0.2285(3) 0.0486(17) Uani 1 1 d . . .
H40A H 0.0061 0.6256 0.2441 0.058 Uiso 1 1 calc R . .
C41 C -0.1139(5) 0.4916(5) 0.2536(3) 0.0349(14) Uani 1 1 d . . .
H41A H -0.1596 0.5196 0.2859 0.042 Uiso 1 1 calc R . .
C42 C -0.1427(4) 0.3866(4) 0.2298(2) 0.0266(12) Uani 1 1 d . . .
C43 C -0.0907(5) 0.1730(5) 0.1190(3) 0.0395(13) Uiso 1 1 d . . .
C44A C 0.0039(12) 0.1149(11) 0.1310(6) 0.031(3) Uiso 0.50 1 d P . .
C44 C 0.0250(12) 0.1467(11) 0.1232(6) 0.036(3) Uiso 0.50 1 d P . .
C45A C 0.0393(11) 0.0462(10) 0.0832(6) 0.024(3) Uiso 0.50 1 d P . .
C45 C 0.0609(12) 0.0778(11) 0.0748(6) 0.035(3) Uiso 0.50 1 d P . .
C46A C -0.0352(11) 0.0206(10) 0.0257(6) 0.027(3) Uiso 0.50 1 d P . .
C46 C -0.0005(11) 0.0521(10) 0.0241(6) 0.026(3) Uiso 0.50 1 d P . .
C47A C -0.1491(9) 0.0579(9) 0.0215(5) 0.027(2) Uiso 0.50 1 d P . .
C47 C -0.0903(17) 0.1112(15) 0.0132(8) 0.081(5) Uiso 0.50 1 d P . .
C48A C -0.1836(9) 0.1276(8) 0.0689(4) 0.020(2) Uiso 0.50 1 d P . .
C48 C -0.1289(17) 0.1824(15) 0.0601(8) 0.085(5) Uiso 0.50 1 d P . .
C49 C -0.4998(6) 0.0509(5) 0.2478(3) 0.0522(18) Uani 1 1 d . . .
H49A H -0.5724 0.0605 0.2697 0.063 Uiso 1 1 calc R . .
C50 C -0.4909(8) -0.0462(7) 0.2242(5) 0.094(3) Uani 1 1 d . . .
H50A H -0.5562 -0.1038 0.2290 0.113 Uiso 1 1 calc R . .
C51 C -0.3864(10) -0.0618(7) 0.1928(6) 0.130(5) Uani 1 1 d . . .
H51A H -0.3778 -0.1303 0.1756 0.157 Uiso 1 1 calc R . .
C52 C -0.2932(8) 0.0246(6) 0.1867(4) 0.086(3) Uani 1 1 d . . .
H52A H -0.2181 0.0155 0.1668 0.103 Uiso 1 1 calc R . .
C53 C -0.3105(5) 0.1229(5) 0.2096(3) 0.0390(14) Uani 1 1 d . . .
C54 C -0.2232(5) 0.2227(4) 0.2067(2) 0.0302(13) Uani 1 1 d . . .
C55 C -0.444(2) 0.055(2) -0.0680(12) 0.123(7) Uiso 0.50 1 d P . .
C56 C -0.4884(16) 0.0737(16) -0.0233(9) 0.062(5) Uiso 0.50 1 d P . .
C57 C -0.5203(17) 0.0440(16) 0.0267(9) 0.084(5) Uiso 0.50 1 d P . .
C58 C -0.580(2) 0.043(2) 0.0806(12) 0.114(8) Uiso 0.50 1 d P . .
C59 C -0.5694(18) 0.1006(18) 0.0820(11) 0.079(6) Uiso 0.50 1 d P . .
C60 C -0.553(2) 0.098(2) 0.0433(14) 0.109(7) Uiso 0.50 1 d P . .
C61 C -0.504(3) 0.113(2) -0.0079(14) 0.122(10) Uiso 0.50 1 d P . .
C62 C -0.2380(10) 0.3064(11) -0.0614(5) 0.140(5) Uani 1 1 d . . .
H62A H -0.2654 0.2488 -0.0358 0.168 Uiso 1 1 calc R . .
H62B H -0.1853 0.2797 -0.0937 0.168 Uiso 1 1 calc R . .
C63 C -0.1699(8) 0.7205(7) 0.1260(4) 0.082(3) Uani 1 1 d . . .
H63A H -0.0912 0.7538 0.1516 0.098 Uiso 1 1 calc R . .
C64 C 0.1424(6) 0.7739(5) 0.3535(3) 0.0543(18) Uani 1 1 d . . .
H64A H 0.1564 0.7666 0.3081 0.065 Uiso 1 1 calc R . .
F1 F -0.9663(11) -0.0866(10) 0.2173(6) 0.116(4) Uiso 0.50 1 d P . .
F1A F -0.7897(14) -0.0736(13) 0.1590(8) 0.163(5) Uiso 0.50 1 d P . .
F2 F -0.7867(7) -0.0219(6) 0.2035(4) 0.0503(18) Uiso 0.50 1 d P . .
F2A F -0.7823(16) -0.0515(14) 0.2528(8) 0.182(6) Uiso 0.50 1 d P . .
F3 F -0.7769(7) -0.1930(6) 0.2200(3) 0.0469(19) Uiso 0.50 1 d P . .
F3A F -0.9625(8) -0.1366(7) 0.2313(4) 0.065(2) Uiso 0.50 1 d P . .
F4 F -0.8865(7) -0.1544(6) 0.1356(3) 0.0524(18) Uiso 0.50 1 d P . .
F4A F -0.8408(11) -0.2093(9) 0.2116(5) 0.096(4) Uiso 0.50 1 d P . .
Cl1 Cl -0.1489(4) 0.4068(4) -0.01646(19) 0.196(2) Uani 1 1 d . . .
Cl2 Cl -0.3702(3) 0.3376(2) -0.09713(11) 0.1161(10) Uani 1 1 d . . .
Cl3 Cl -0.2139(3) 0.8078(2) 0.07731(13) 0.1289(11) Uani 1 1 d . . .
Cl4 Cl -0.1412(4) 0.6163(3) 0.07545(18) 0.1781(16) Uani 1 1 d . . .
Cl5 Cl -0.2876(2) 0.6764(2) 0.17248(16) 0.1288(12) Uani 1 1 d . . .
Cl6 Cl 0.2257(2) 0.89419(16) 0.38676(10) 0.0789(6) Uani 1 1 d . . .
Cl7 Cl -0.02307(17) 0.76564(15) 0.36334(9) 0.0659(5) Uani 1 1 d . . .
Cl8 Cl 0.19339(17) 0.66903(14) 0.38627(8) 0.0624(5) 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'
N N 0.0061 0.0033 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4A B1 F1A 121.2(12) . . ?
F4A B1 F2 140.5(11) . . ?
F1A B1 F2 50.1(9) . . ?
F4A B1 F3A 86.1(9) . . ?
F1A B1 F3A 148.7(11) . . ?
F2 B1 F3A 118.8(10) . . ?
F4A B1 F1 117.1(10) . . ?
F1A B1 F1 118.1(11) . . ?
F2 B1 F1 94.1(10) . . ?
F3A B1 F1 31.4(6) . . ?
F4A B1 F3 28.7(6) . . ?
F1A B1 F3 104.5(9) . . ?
F2 B1 F3 111.9(9) . . ?
F3A B1 F3 106.6(8) . . ?
F1 B1 F3 137.3(9) . . ?
F4A B1 F4 92.6(11) . . ?
F1A B1 F4 60.4(9) . . ?
F2 B1 F4 106.5(7) . . ?
F3A B1 F4 107.3(9) . . ?
F1 B1 F4 99.0(9) . . ?
F3 B1 F4 104.8(9) . . ?
F4A B1 F2A 103.3(11) . . ?
F1A B1 F2A 94.5(13) . . ?
F2 B1 F2A 49.4(8) . . ?
F3A B1 F2A 93.5(10) . . ?
F1 B1 F2A 91.1(11) . . ?
F3 B1 F2A 82.1(9) . . ?
F4 B1 F2A 154.7(11) . . ?
N1 Cu1 N2 79.55(17) . . ?
N1 Cu1 P1 110.56(12) . . ?
N2 Cu1 P1 110.75(12) . . ?
N1 Cu1 P2 112.86(12) . . ?
N2 Cu1 P2 106.81(12) . . ?
P1 Cu1 P2 126.32(5) . . ?
C13 P1 C7 103.9(2) . . ?
C13 P1 C1 102.3(3) . . ?
C7 P1 C1 103.3(2) . . ?
C13 P1 Cu1 115.66(19) . . ?
C7 P1 Cu1 114.91(17) . . ?
C1 P1 Cu1 115.05(17) . . ?
C19 P2 C25 103.8(2) . . ?
C19 P2 C31 103.3(2) . . ?
C25 P2 C31 102.5(2) . . ?
C19 P2 Cu1 113.06(16) . . ?
C25 P2 Cu1 116.69(17) . . ?
C31 P2 Cu1 115.86(17) . . ?
C54 N1 C42 106.6(4) . . ?
C54 N1 Cu1 113.0(3) . . ?
C42 N1 Cu1 139.3(3) . . ?
C49 N2 C53 118.8(5) . . ?
C49 N2 Cu1 126.7(4) . . ?
C53 N2 Cu1 113.3(4) . . ?
C54 N3 C37 107.5(4) . . ?
C54 N3 C43 127.8(5) . . ?
C37 N3 C43 124.7(4) . . ?
C6 C1 C2 119.3(5) . . ?
C6 C1 P1 122.8(4) . . ?
C2 C1 P1 117.9(4) . . ?
C3 C2 C1 119.2(6) . . ?
C4 C3 C2 121.7(5) . . ?
C3 C4 C5 118.9(6) . . ?
C4 C5 C6 120.8(6) . . ?
C1 C6 C5 120.1(5) . . ?
C10 C7 C12 118.4(5) . . ?
C10 C7 P1 119.1(4) . . ?
C12 C7 P1 122.4(5) . . ?
C9 C8 C10 120.2(6) . . ?
C11 C9 C8 119.7(5) . . ?
C7 C10 C8 121.0(5) . . ?
C9 C11 C12 121.2(5) . . ?
C7 C12 C11 119.4(6) . . ?
C18 C13 C14 119.1(6) . . ?
C18 C13 P1 120.3(4) . . ?
C14 C13 P1 120.6(5) . . ?
C15 C14 C13 119.8(7) . . ?
C14 C15 C16 119.7(7) . . ?
C17 C16 C15 121.5(7) . . ?
C16 C17 C18 118.4(7) . . ?
C13 C18 C17 121.5(6) . . ?
C20 C19 C24 117.8(5) . . ?
C20 C19 P2 118.2(4) . . ?
C24 C19 P2 123.8(4) . . ?
C21 C20 C19 121.4(5) . . ?
C20 C21 C22 119.7(6) . . ?
C23 C22 C21 120.3(6) . . ?
C22 C23 C24 119.7(6) . . ?
C23 C24 C19 121.0(5) . . ?
C26 C25 C30 118.5(4) . . ?
C26 C25 P2 118.0(4) . . ?
C30 C25 P2 123.4(4) . . ?
C25 C26 C27 120.9(5) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 120.0(5) . . ?
C28 C29 C30 120.2(5) . . ?
C25 C30 C29 120.3(5) . . ?
C32 C31 C36 119.2(5) . . ?
C32 C31 P2 123.6(4) . . ?
C36 C31 P2 117.2(4) . . ?
C31 C32 C33 120.0(6) . . ?
C34 C33 C32 120.8(6) . . ?
C35 C34 C33 119.5(5) . . ?
C34 C35 C36 119.8(6) . . ?
C31 C36 C35 120.7(6) . . ?
C38 C37 N3 132.3(5) . . ?
C38 C37 C42 122.6(6) . . ?
N3 C37 C42 105.0(4) . . ?
C39 C38 C37 116.6(6) . . ?
C38 C39 C40 121.7(6) . . ?
C41 C40 C39 122.2(6) . . ?
C40 C41 C42 117.0(5) . . ?
N1 C42 C41 131.2(4) . . ?
N1 C42 C37 109.0(5) . . ?
C41 C42 C37 119.8(5) . . ?
C44 C43 C48 112.7(10) . . ?
C44 C43 C44A 20.2(7) . . ?
C48 C43 C44A 120.8(10) . . ?
C44 C43 N3 119.5(8) . . ?
C48 C43 N3 117.5(9) . . ?
C44A C43 N3 120.1(7) . . ?
C44 C43 C48A 122.4(8) . . ?
C48 C43 C48A 36.5(8) . . ?
C44A C43 C48A 116.3(8) . . ?
N3 C43 C48A 118.0(5) . . ?
C43 C44A C45A 119.7(11) . . ?
C43 C44A C45 112.7(10) . . ?
C45A C44A C45 19.6(7) . . ?
C43 C44 C45 119.0(12) . . ?
C43 C44 C45A 115.2(11) . . ?
C45 C44 C45A 18.7(6) . . ?
C46 C45A C44A 119.0(10) . . ?
C46 C45A C46A 20.8(7) . . ?
C44A C45A C46A 120.4(10) . . ?
C46 C45A C44 109.1(10) . . ?
C44A C45A C44 18.5(7) . . ?
C46A C45A C44 117.2(10) . . ?
C46 C45 C44 123.3(12) . . ?
C46 C45 C44A 122.5(12) . . ?
C44 C45 C44A 19.4(7) . . ?
C46 C45 C46A 18.7(7) . . ?
C44 C45 C46A 120.2(11) . . ?
C44A C45 C46A 112.8(10) . . ?
C46 C46A C47A 106(2) . . ?
C46 C46A C45A 71(2) . . ?
C47A C46A C45A 117.7(10) . . ?
C46 C46A C47 70(2) . . ?
C47A C46A C47 36.4(7) . . ?
C45A C46A C47 108.6(12) . . ?
C46 C46A C46 99(2) . 2 ?
C47A C46A C46 121.3(10) . 2 ?
C45A C46A C46 120.6(8) . 2 ?
C47 C46A C46 122.1(10) . 2 ?
C46 C46A C46A 79(2) . 2 ?
C47A C46A C46A 127.5(14) . 2 ?
C45A C46A C46A 113.0(12) . 2 ?
C47 C46A C46A 114.1(13) . 2 ?
C46 C46A C46A 19.9(7) 2 2 ?
C46 C46A C45 52(2) . . ?
C47A C46A C45 116.3(11) . . ?
C45A C46A C45 19.1(6) . . ?
C47 C46A C45 96.4(12) . . ?
C46 C46A C45 120.7(10) 2 . ?
C46A C46A C45 107.1(13) 2 . ?
C46A C46 C45 110(3) . . ?
C46A C46 C45A 89(2) . . ?
C45 C46 C45A 21.3(8) . . ?
C46A C46 C47 90(2) . . ?
C45 C46 C47 114.7(13) . . ?
C45A C46 C47 119.4(12) . . ?
C46A C46 C46A 81(2) . 2 ?
C45 C46 C46A 123.5(10) . 2 ?
C45A C46 C46A 118.9(8) . 2 ?
C47 C46 C46A 120.7(11) . 2 ?
C46A C46 C47A 57(2) . . ?
C45 C46 C47A 118.1(11) . . ?
C45A C46 C47A 109.4(9) . . ?
C47 C46 C47A 33.6(8) . . ?
C46A C46 C47A 113.8(10) 2 . ?
C46A C46 C46 63(2) . 2 ?
C45 C46 C46 127.2(13) . 2 ?
C45A C46 C46 115.4(12) . 2 ?
C47 C46 C46 117.4(15) . 2 ?
C46A C46 C46 18.0(6) 2 2 ?
C47A C46 C46 101.1(12) . 2 ?
C47 C47A C46A 75.2(14) . . ?
C47 C47A C48A 87.0(16) . . ?
C46A C47A C48A 121.6(10) . . ?
C47 C47A C46 57.7(13) . . ?
C46A C47A C46 17.7(6) . . ?
C48A C47A C46 114.0(9) . . ?
C47 C47A C48 56.2(14) . . ?
C46A C47A C48 109.0(11) . . ?
C48A C47A C48 30.9(6) . . ?
C46 C47A C48 94.8(9) . . ?
C47A C47 C46 88.7(16) . . ?
C47A C47 C48 92.6(17) . . ?
C46 C47 C48 122.8(16) . . ?
C47A C47 C46A 68.4(14) . . ?
C46 C47 C46A 20.5(7) . . ?
C48 C47 C46A 123.9(15) . . ?
C47A C47 C48A 59.7(13) . . ?
C46 C47 C48A 115.7(13) . . ?
C48 C47 C48A 32.9(8) . . ?
C46A C47 C48A 105.2(12) . . ?
C48 C48A C47A 94.6(15) . . ?
C48 C48A C43 65.7(15) . . ?
C47A C48A C43 118.6(8) . . ?
C48 C48A C47 61.3(14) . . ?
C47A C48A C47 33.3(7) . . ?
C43 C48A C47 99.9(9) . . ?
C48A C48 C43 77.8(15) . . ?
C48A C48 C47 85.8(18) . . ?
C43 C48 C47 115.8(14) . . ?
C48A C48 C47A 54.6(13) . . ?
C43 C48 C47A 105.6(12) . . ?
C47 C48 C47A 31.3(8) . . ?
N2 C49 C50 123.6(7) . . ?
C49 C50 C51 119.1(8) . . ?
C50 C51 C52 118.6(8) . . ?
C53 C52 C51 119.4(7) . . ?
N2 C53 C52 120.2(6) . . ?
N2 C53 C54 112.9(5) . . ?
C52 C53 C54 126.8(6) . . ?
N1 C54 N3 111.9(5) . . ?
N1 C54 C53 119.8(4) . . ?
N3 C54 C53 128.4(5) . . ?
C56 C55 C58 118(3) . 2_455 ?
C56 C55 C57 64.8(16) . 2_455 ?
C58 C55 C57 53.0(16) 2_455 2_455 ?
C56 C55 C61 14.6(17) . . ?
C58 C55 C61 132(2) 2_455 . ?
C57 C55 C61 79.4(17) 2_455 . ?
C56 C55 C59 111(2) . 2_455 ?
C58 C55 C59 7.8(14) 2_455 2_455 ?
C57 C55 C59 46.7(11) 2_455 2_455 ?
C61 C55 C59 126.1(18) . 2_455 ?
C61 C56 C55 139(5) . . ?
C61 C56 C57 75(4) . . ?
C55 C56 C57 146(3) . . ?
C61 C56 C57 147(4) . 2_455 ?
C55 C56 C57 74.0(18) . 2_455 ?
C57 C56 C57 72.9(19) . 2_455 ?
C61 C56 C60 43(3) . . ?
C55 C56 C60 178(3) . . ?
C57 C56 C60 31.8(12) . . ?
C57 C56 C60 104.0(18) 2_455 . ?
C60 C57 C61 72(2) . . ?
C60 C57 C56 101(3) . . ?
C61 C57 C56 29.8(16) . . ?
C60 C57 C58 57(2) . . ?
C61 C57 C58 129(3) . . ?
C56 C57 C58 158(3) . . ?
C60 C57 C59 30(2) . . ?
C61 C57 C59 101(2) . . ?
C56 C57 C59 131(2) . . ?
C58 C57 C59 29.2(13) . . ?
C60 C57 C56 149(3) . 2_455 ?
C61 C57 C56 137(2) . 2_455 ?
C56 C57 C56 107.1(19) . 2_455 ?
C58 C57 C56 93.2(19) . 2_455 ?
C59 C57 C56 121.9(19) . 2_455 ?
C60 C57 C55 109(3) . 2_455 ?
C61 C57 C55 174(2) . 2_455 ?
C56 C57 C55 148(2) . 2_455 ?
C58 C57 C55 52.0(15) . 2_455 ?
C59 C57 C55 80.7(16) . 2_455 ?
C56 C57 C55 41.2(11) 2_455 2_455 ?
C60 C57 C57 160(4) . 2_455 ?
C61 C57 C57 92(2) . 2_455 ?
C56 C57 C57 62.2(16) . 2_455 ?
C58 C57 C57 137(3) . 2_455 ?
C59 C57 C57 166(2) . 2_455 ?
C56 C57 C57 44.9(12) 2_455 2_455 ?
C55 C57 C57 85.9(18) 2_455 2_455 ?
C59 C58 C60 49(3) . . ?
C59 C58 C55 158(4) . 2_455 ?
C60 C58 C55 115(3) . 2_455 ?
C59 C58 C57 87(3) . . ?
C60 C58 C57 40.5(17) . . ?
C55 C58 C57 75(2) 2_455 . ?
C58 C59 C60 91(4) . . ?
C58 C59 C57 64(3) . . ?
C60 C59 C57 31(2) . . ?
C58 C59 C55 14(3) . 2_455 ?
C60 C59 C55 82(3) . 2_455 ?
C57 C59 C55 52.5(12) . 2_455 ?
C59 C60 C57 118(4) . . ?
C59 C60 C58 40(2) . . ?
C57 C60 C58 82(3) . . ?
C59 C60 C61 165(4) . . ?
C57 C60 C61 67(3) . . ?
C58 C60 C61 149(4) . . ?
C59 C60 C56 162(3) . . ?
C57 C60 C56 47(2) . . ?
C58 C60 C56 129(3) . . ?
C61 C60 C56 20.0(16) . . ?
C56 C61 C57 76(4) . . ?
C56 C61 C60 117(5) . . ?
C57 C61 C60 41.7(16) . . ?
C56 C61 C55 27(3) . . ?
C57 C61 C55 102(2) . . ?
C60 C61 C55 143(3) . . ?
Cl1 C62 Cl2 114.3(8) . . ?
Cl5 C63 Cl4 109.4(5) . . ?
Cl5 C63 Cl3 112.4(4) . . ?
Cl4 C63 Cl3 103.8(5) . . ?
Cl6 C64 Cl8 111.4(4) . . ?
Cl6 C64 Cl7 110.6(4) . . ?
Cl8 C64 Cl7 108.7(3) . . ?
F3A F1 B1 71.4(13) . . ?
F2 F1A B1 67.4(11) . . ?
F2 F1A F4 126.7(14) . . ?
B1 F1A F4 65.5(10) . . ?
F1A F2 F2A 124.2(14) . . ?
F1A F2 B1 62.5(10) . . ?
F2A F2 B1 70.9(10) . . ?
F2 F2A B1 59.7(10) . . ?
F4A F3 B1 59.0(12) . . ?
F1 F3A B1 77.2(13) . . ?
F1A F4 B1 54.2(8) . . ?
F3 F4A B1 92.3(15) . . ?
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 1.239(13) . ?
B1 F1A 1.289(16) . ?
B1 F2 1.341(14) . ?
B1 F3A 1.369(11) . ?
B1 F1 1.409(13) . ?
B1 F3 1.445(12) . ?
B1 F4 1.446(13) . ?
B1 F2A 1.467(19) . ?
Cu1 N1 2.062(4) . ?
Cu1 N2 2.104(5) . ?
Cu1 P1 2.2466(15) . ?
Cu1 P2 2.2530(17) . ?
P1 C13 1.815(6) . ?
P1 C7 1.821(5) . ?
P1 C1 1.830(5) . ?
P2 C19 1.803(6) . ?
P2 C25 1.819(5) . ?
P2 C31 1.840(5) . ?
N1 C54 1.309(6) . ?
N1 C42 1.377(6) . ?
N2 C49 1.326(7) . ?
N2 C53 1.355(6) . ?
N3 C54 1.359(6) . ?
N3 C37 1.380(7) . ?
N3 C43 1.446(7) . ?
C1 C6 1.374(8) . ?
C1 C2 1.393(7) . ?
C2 C3 1.394(8) . ?
C3 C4 1.362(9) . ?
C4 C5 1.370(8) . ?
C5 C6 1.399(8) . ?
C7 C10 1.385(8) . ?
C7 C12 1.393(7) . ?
C8 C9 1.367(8) . ?
C8 C10 1.386(7) . ?
C9 C11 1.361(9) . ?
C11 C12 1.398(7) . ?
C13 C18 1.366(8) . ?
C13 C14 1.404(7) . ?
C14 C15 1.365(9) . ?
C15 C16 1.377(10) . ?
C16 C17 1.371(9) . ?
C17 C18 1.379(9) . ?
C19 C20 1.393(7) . ?
C19 C24 1.399(7) . ?
C20 C21 1.372(9) . ?
C21 C22 1.384(8) . ?
C22 C23 1.380(8) . ?
C23 C24 1.379(8) . ?
C25 C26 1.383(6) . ?
C25 C30 1.385(6) . ?
C26 C27 1.385(7) . ?
C27 C28 1.362(8) . ?
C28 C29 1.378(8) . ?
C29 C30 1.385(6) . ?
C31 C32 1.373(7) . ?
C31 C36 1.378(8) . ?
C32 C33 1.394(7) . ?
C33 C34 1.375(8) . ?
C34 C35 1.368(8) . ?
C35 C36 1.403(7) . ?
C37 C38 1.373(7) . ?
C37 C42 1.402(6) . ?
C38 C39 1.359(9) . ?
C39 C40 1.386(9) . ?
C40 C41 1.372(7) . ?
C41 C42 1.385(8) . ?
C43 C44 1.350(13) . ?
C43 C48 1.354(18) . ?
C43 C44A 1.403(13) . ?
C43 C48A 1.452(12) . ?
C44A C45A 1.405(17) . ?
C44A C45 1.461(18) . ?
C44 C45 1.417(18) . ?
C44 C45A 1.525(18) . ?
C45A C46 1.353(17) . ?
C45A C46A 1.434(17) . ?
C45 C46 1.247(17) . ?
C45 C46A 1.50(2) . ?
C46A C46 0.509(16) . ?
C46A C47A 1.398(14) . ?
C46A C47 1.45(2) . ?
C46A C46 1.469(11) 2 ?
C46A C46A 1.48(2) 2 ?
C46 C47 1.363(19) . ?
C46 C46A 1.469(11) 2 ?
C46 C47A 1.612(15) . ?
C46 C46 1.62(3) 2 ?
C47A C47 0.891(17) . ?
C47A C48A 1.403(13) . ?
C47A C48 1.72(2) . ?
C47 C48 1.43(2) . ?
C47 C48A 1.622(19) . ?
C48A C48 0.883(18) . ?
C49 C50 1.332(10) . ?
C50 C51 1.370(12) . ?
C51 C52 1.388(11) . ?
C52 C53 1.368(9) . ?
C53 C54 1.470(8) . ?
C55 C56 1.12(2) . ?
C55 C58 1.34(3) 2_455 ?
C55 C57 1.64(3) 2_455 ?
C55 C61 1.65(3) . ?
C55 C59 2.04(3) 2_455 ?
C56 C61 0.63(3) . ?
C56 C57 1.23(2) . ?
C56 C57 1.54(2) 2_455 ?
C56 C60 1.65(3) . ?
C57 C60 0.89(3) . ?
C57 C61 1.23(3) . ?
C57 C58 1.36(3) . ?
C57 C59 1.50(3) . ?
C57 C56 1.54(2) 2_455 ?
C57 C55 1.64(3) 2_455 ?
C57 C57 1.67(4) 2_455 ?
C58 C59 0.74(3) . ?
C58 C60 1.15(3) . ?
C58 C55 1.34(3) 2_455 ?
C59 C60 0.86(3) . ?
C59 C55 2.04(3) 2_455 ?
C60 C61 1.27(3) . ?
C62 Cl1 1.673(14) . ?
C62 Cl2 1.725(10) . ?
C63 Cl5 1.707(8) . ?
C63 Cl4 1.731(8) . ?
C63 Cl3 1.743(8) . ?
C64 Cl6 1.730(7) . ?
C64 Cl8 1.762(6) . ?
C64 Cl7 1.786(6) . ?
F1 F3A 0.753(13) . ?
F1A F2 1.115(16) . ?
F1A F4 1.382(16) . ?
F2 F2A 1.178(17) . ?
F3 F4A 0.694(12) . ?
