#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016151.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_7016151
loop_
_publ_author_name
'Hou, Ruobing'
'Huang, Ting-Hong'
'Wang, Xiu-Jian'
'Jiang, Xuan-Feng'
'Ni, Qing-Ling'
'Gui, Liu-Cheng'
'Fan, You-Jun'
'Tan, Yi-Liang'
_publ_section_title
;
 Synthesis, structural characterization and luminescent properties of a
 series of Cu(i) complexes based on polyphosphine ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7551
_journal_page_last               7558
_journal_paper_doi               10.1039/c1dt10358j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C90 H75 B2 Cu2 F8 N7 O0 P4'
_chemical_formula_weight         1679.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.227(2)
_cell_length_b                   23.148(3)
_cell_length_c                   16.976(2)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.851
_cell_measurement_theta_min      5.283
_cell_volume                     8123.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 17.22
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         14209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0473
_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)+(0.0920P)²+1.8663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                10597
_reflns_number_total             14209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10358j.txt
_cod_data_source_block           4a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.068311(18) 0.423876(15) 0.24912(2) 0.02494(12) Uani 1 1 d . . .
Cu2 Cu 0.426150(17) -0.158221(15) 0.22533(2) 0.02529(12) Uani 1 1 d . . .
P1 P 0.04461(4) 0.37447(3) 0.13303(5) 0.02425(19) Uani 1 1 d . . .
P2 P 0.08889(4) 0.35954(3) 0.34800(5) 0.02450(19) Uani 1 1 d . . .
P3 P 0.43555(4) -0.10665(3) 0.33823(5) 0.02550(19) Uani 1 1 d . . .
P4 P 0.41867(4) -0.09558(3) 0.12395(5) 0.02582(19) Uani 1 1 d . . .
N1 N 0.07322(12) 0.27658(10) 0.22434(15) 0.0245(6) Uani 1 1 d . . .
N2 N 0.42289(12) -0.01019(11) 0.23803(16) 0.0275(6) Uani 1 1 d . . .
N3 N -0.00934(12) 0.47508(11) 0.25443(16) 0.0283(6) Uani 1 1 d . . .
N4 N 0.11452(12) 0.50220(10) 0.25572(15) 0.0255(6) Uani 1 1 d . . .
N5 N 0.50626(12) -0.20985(12) 0.23469(16) 0.0299(6) Uani 1 1 d . . .
N6 N 0.37938(13) -0.23583(11) 0.20720(18) 0.0336(7) Uani 1 1 d . . .
C1 C 0.12321(14) 0.23864(12) 0.21763(18) 0.0221(6) Uani 1 1 d . . .
C2 C 0.17481(15) 0.22992(12) 0.28338(19) 0.0261(7) Uani 1 1 d . . .
H2A H 0.1784 0.2532 0.3303 0.031 Uiso 1 1 calc R . .
C3 C 0.22095(14) 0.18817(12) 0.28206(19) 0.0246(7) Uani 1 1 d . . .
H3A H 0.2556 0.1836 0.3282 0.030 Uiso 1 1 calc R . .
C4 C 0.21850(15) 0.15264(12) 0.21570(19) 0.0245(7) Uani 1 1 d . . .
C5 C 0.16837(15) 0.16309(13) 0.14880(19) 0.0283(7) Uani 1 1 d . . .
H5A H 0.1661 0.1408 0.1012 0.034 Uiso 1 1 calc R . .
C6 C 0.12169(15) 0.20480(13) 0.14897(19) 0.0283(7) Uani 1 1 d . . .
H6A H 0.0882 0.2105 0.1019 0.034 Uiso 1 1 calc R . .
C7 C 0.26650(14) 0.10605(12) 0.21814(19) 0.0239(7) Uani 1 1 d . . .
C8 C 0.29263(15) 0.07699(13) 0.28995(19) 0.0267(7) Uani 1 1 d . . .
H8A H 0.2760 0.0850 0.3362 0.032 Uiso 1 1 calc R . .
C9 C 0.34186(15) 0.03690(13) 0.29647(19) 0.0273(7) Uani 1 1 d . . .
H9A H 0.3580 0.0177 0.3464 0.033 Uiso 1 1 calc R . .
C10 C 0.36796(14) 0.02450(12) 0.22993(19) 0.0252(7) Uani 1 1 d . . .
C11 C 0.33909(15) 0.05047(13) 0.1565(2) 0.0299(7) Uani 1 1 d . . .
H11A H 0.3536 0.0406 0.1093 0.036 Uiso 1 1 calc R . .
C12 C 0.28990(15) 0.09019(13) 0.1510(2) 0.0289(7) Uani 1 1 d . . .
H12A H 0.2715 0.1072 0.1000 0.035 Uiso 1 1 calc R . .
C13 C 0.02624(14) 0.29813(12) 0.15441(19) 0.0250(7) Uani 1 1 d . . .
H13A H -0.0177 0.2958 0.1648 0.030 Uiso 1 1 calc R . .
H13B H 0.0272 0.2739 0.1067 0.030 Uiso 1 1 calc R . .
C14 C 0.10789(15) 0.36825(13) 0.07659(19) 0.0264(7) Uani 1 1 d . . .
C15 C 0.17126(16) 0.37883(16) 0.1177(2) 0.0382(8) Uani 1 1 d . . .
H15A H 0.1802 0.3882 0.1736 0.046 Uiso 1 1 calc R . .
C16 C 0.22162(19) 0.37583(18) 0.0782(3) 0.0490(10) Uani 1 1 d . . .
H16A H 0.2649 0.3826 0.1069 0.059 Uiso 1 1 calc R . .
C17 C 0.20808(19) 0.36299(17) -0.0030(2) 0.0473(10) Uani 1 1 d . . .
H17A H 0.2423 0.3610 -0.0306 0.057 Uiso 1 1 calc R . .
C18 C 0.14539(19) 0.35297(16) -0.0446(2) 0.0424(9) Uani 1 1 d . . .
H18A H 0.1365 0.3444 -0.1008 0.051 Uiso 1 1 calc R . .
C19 C 0.09547(17) 0.35530(14) -0.0051(2) 0.0358(8) Uani 1 1 d . . .
H19A H 0.0524 0.3480 -0.0340 0.043 Uiso 1 1 calc R . .
C20 C -0.02682(15) 0.39630(13) 0.05715(19) 0.0281(7) Uani 1 1 d . . .
C21 C -0.06626(17) 0.35788(15) 0.0044(2) 0.0366(8) Uani 1 1 d . . .
H21A H -0.0564 0.3178 0.0076 0.044 Uiso 1 1 calc R . .
C22 C -0.11910(17) 0.37719(17) -0.0522(2) 0.0429(9) Uani 1 1 d . . .
H22A H -0.1451 0.3507 -0.0883 0.051 Uiso 1 1 calc R . .
C23 C -0.13425(17) 0.43560(17) -0.0563(2) 0.0413(9) Uani 1 1 d . . .
H23A H -0.1710 0.4490 -0.0950 0.050 Uiso 1 1 calc R . .
C24 C -0.09653(17) 0.47427(16) -0.0047(2) 0.0374(8) Uani 1 1 d . . .
H24A H -0.1071 0.5142 -0.0078 0.045 Uiso 1 1 calc R . .
C25 C -0.04282(16) 0.45467(14) 0.0521(2) 0.0308(7) Uani 1 1 d . . .
H25A H -0.0168 0.4814 0.0878 0.037 Uiso 1 1 calc R . .
C26 C 0.05850(15) 0.28847(12) 0.30252(19) 0.0250(7) Uani 1 1 d . . .
H26A H 0.0774 0.2574 0.3407 0.030 Uiso 1 1 calc R . .
H26B H 0.0110 0.2872 0.2962 0.030 Uiso 1 1 calc R . .
C27 C 0.17154(15) 0.34393(12) 0.40184(19) 0.0259(7) Uani 1 1 d . . .
C28 C 0.22315(16) 0.36643(14) 0.3734(2) 0.0324(8) Uani 1 1 d . . .
H28A H 0.2152 0.3941 0.3310 0.039 Uiso 1 1 calc R . .
C29 C 0.28574(16) 0.34882(15) 0.4062(2) 0.0384(8) Uani 1 1 d . . .
H29A H 0.3203 0.3638 0.3854 0.046 Uiso 1 1 calc R . .
C30 C 0.29827(17) 0.30997(15) 0.4686(2) 0.0375(8) Uani 1 1 d . . .
H30A H 0.3415 0.2982 0.4911 0.045 Uiso 1 1 calc R . .
C31 C 0.24792(17) 0.28765(14) 0.4992(2) 0.0356(8) Uani 1 1 d . . .
H31A H 0.2566 0.2609 0.5428 0.043 Uiso 1 1 calc R . .
C32 C 0.18525(16) 0.30455(13) 0.46595(19) 0.0304(7) Uani 1 1 d . . .
H32A H 0.1509 0.2892 0.4869 0.036 Uiso 1 1 calc R . .
C33 C 0.04485(16) 0.36911(14) 0.42816(19) 0.0305(7) Uani 1 1 d . . .
C34 C -0.00545(17) 0.33402(18) 0.4391(2) 0.0453(10) Uani 1 1 d . . .
H34A H -0.0164 0.3004 0.4069 0.054 Uiso 1 1 calc R . .
C35 C -0.03964(19) 0.3479(2) 0.4967(2) 0.0558(12) Uani 1 1 d . . .
H35A H -0.0746 0.3240 0.5030 0.067 Uiso 1 1 calc R . .
C36 C -0.0239(2) 0.3955(2) 0.5448(2) 0.0544(12) Uani 1 1 d . . .
H36A H -0.0480 0.4046 0.5839 0.065 Uiso 1 1 calc R . .
C37 C 0.0270(2) 0.43019(17) 0.5363(2) 0.0517(11) Uani 1 1 d . . .
H37A H 0.0385 0.4629 0.5704 0.062 Uiso 1 1 calc R . .
C38 C 0.06169(19) 0.41735(15) 0.4777(2) 0.0415(9) Uani 1 1 d . . .
H38A H 0.0966 0.4414 0.4716 0.050 Uiso 1 1 calc R . .
C39 C 0.45879(15) -0.03180(13) 0.3163(2) 0.0295(7) Uani 1 1 d . . .
H39A H 0.4512 -0.0057 0.3594 0.035 Uiso 1 1 calc R . .
H39B H 0.5056 -0.0310 0.3175 0.035 Uiso 1 1 calc R . .
C40 C 0.36890(16) -0.09541(14) 0.3871(2) 0.0321(8) Uani 1 1 d . . .
C41 C 0.3776(2) -0.06707(16) 0.4610(2) 0.0451(10) Uani 1 1 d . . .
H41A H 0.4198 -0.0567 0.4901 0.054 Uiso 1 1 calc R . .
C42 C 0.3237(3) -0.0539(2) 0.4921(3) 0.0646(14) Uani 1 1 d . . .
H42A H 0.3290 -0.0348 0.5427 0.078 Uiso 1 1 calc R . .
C43 C 0.2624(3) -0.0690(2) 0.4485(4) 0.0747(16) Uani 1 1 d . . .
H43A H 0.2257 -0.0586 0.4688 0.090 Uiso 1 1 calc R . .
C44 C 0.2537(2) -0.0984(2) 0.3776(3) 0.0686(14) Uani 1 1 d . . .
H44A H 0.2115 -0.1096 0.3496 0.082 Uiso 1 1 calc R . .
C45 C 0.30713(17) -0.11187(16) 0.3460(3) 0.0443(9) Uani 1 1 d . . .
H45A H 0.3013 -0.1324 0.2964 0.053 Uiso 1 1 calc R . .
C46 C 0.50149(16) -0.12903(15) 0.4214(2) 0.0341(8) Uani 1 1 d . . .
C47 C 0.55917(18) -0.0991(2) 0.4455(2) 0.0510(10) Uani 1 1 d . . .
H47A H 0.5650 -0.0633 0.4208 0.061 Uiso 1 1 calc R . .
C48 C 0.6087(2) -0.1216(2) 0.5062(3) 0.0638(13) Uani 1 1 d . . .
H48A H 0.6479 -0.1006 0.5232 0.077 Uiso 1 1 calc R . .
C49 C 0.6017(2) -0.1731(2) 0.5414(3) 0.0610(12) Uani 1 1 d . . .
H49A H 0.6363 -0.1884 0.5815 0.073 Uiso 1 1 calc R . .
C50 C 0.5445(2) -0.2032(2) 0.5189(3) 0.0699(14) Uani 1 1 d . . .
H50A H 0.5391 -0.2388 0.5443 0.084 Uiso 1 1 calc R . .
C51 C 0.4942(2) -0.18074(18) 0.4584(3) 0.0565(11) Uani 1 1 d . . .
H51A H 0.4546 -0.2014 0.4427 0.068 Uiso 1 1 calc R . .
C52 C 0.45059(15) -0.02520(13) 0.1698(2) 0.0289(7) Uani 1 1 d . . .
H52A H 0.4982 -0.0276 0.1882 0.035 Uiso 1 1 calc R . .
H52B H 0.4403 0.0056 0.1284 0.035 Uiso 1 1 calc R . .
C53 C 0.33892(16) -0.07600(13) 0.0641(2) 0.0302(7) Uani 1 1 d . . .
C54 C 0.28496(16) -0.09027(16) 0.0931(2) 0.0400(9) Uani 1 1 d . . .
H54A H 0.2897 -0.1134 0.1404 0.048 Uiso 1 1 calc R . .
C55 C 0.22372(19) -0.07092(19) 0.0534(3) 0.0559(11) Uani 1 1 d . . .
H55A H 0.1868 -0.0804 0.0736 0.067 Uiso 1 1 calc R . .
C56 C 0.2175(2) -0.03795(19) -0.0155(3) 0.0591(12) Uani 1 1 d . . .
H56A H 0.1760 -0.0246 -0.0428 0.071 Uiso 1 1 calc R . .
C57 C 0.27131(19) -0.02398(17) -0.0453(2) 0.0484(10) Uani 1 1 d . . .
H57A H 0.2665 -0.0011 -0.0928 0.058 Uiso 1 1 calc R . .
C58 C 0.33146(18) -0.04329(15) -0.0062(2) 0.0394(8) Uani 1 1 d . . .
H58A H 0.3681 -0.0343 -0.0273 0.047 Uiso 1 1 calc R . .
C59 C 0.46651(16) -0.10734(14) 0.0484(2) 0.0323(8) Uani 1 1 d . . .
C60 C 0.52742(17) -0.08293(15) 0.0549(2) 0.0381(8) Uani 1 1 d . . .
H60A H 0.5446 -0.0576 0.0985 0.046 Uiso 1 1 calc R . .
C61 C 0.56309(19) -0.09536(17) -0.0020(2) 0.0444(9) Uani 1 1 d . . .
H61A H 0.6047 -0.0788 0.0029 0.053 Uiso 1 1 calc R . .
C62 C 0.5381(2) -0.13176(17) -0.0654(2) 0.0488(10) Uani 1 1 d . . .
H62A H 0.5624 -0.1397 -0.1047 0.059 Uiso 1 1 calc R . .
C63 C 0.4786(2) -0.15667(19) -0.0725(3) 0.0581(12) Uani 1 1 d . . .
H63A H 0.4618 -0.1821 -0.1162 0.070 Uiso 1 1 calc R . .
C64 C 0.4427(2) -0.14444(17) -0.0149(2) 0.0496(10) Uani 1 1 d . . .
H64A H 0.4015 -0.1619 -0.0194 0.059 Uiso 1 1 calc R . .
C65 C -0.07012(16) 0.46083(16) 0.2521(2) 0.0380(8) Uani 1 1 d . . .
H65A H -0.0807 0.4212 0.2557 0.046 Uiso 1 1 calc R . .
C66 C -0.11963(18) 0.50232(18) 0.2444(2) 0.0469(10) Uani 1 1 d . . .
H66A H -0.1628 0.4908 0.2432 0.056 Uiso 1 1 calc R . .
C67 C -0.10511(19) 0.55850(18) 0.2388(2) 0.0474(10) Uani 1 1 d . . .
H67A H -0.1384 0.5867 0.2326 0.057 Uiso 1 1 calc R . .
C68 C -0.04117(18) 0.57579(15) 0.2420(2) 0.0375(8) Uani 1 1 d . . .
C69 C 0.00549(16) 0.53208(13) 0.24985(19) 0.0280(7) Uani 1 1 d . . .
C70 C -0.0203(2) 0.63490(16) 0.2399(2) 0.0472(10) Uani 1 1 d . . .
H70A H -0.0517 0.6649 0.2334 0.057 Uiso 1 1 calc R . .
C71 C 0.0421(2) 0.64882(15) 0.2467(2) 0.0434(10) Uani 1 1 d . . .
H71A H 0.0542 0.6883 0.2464 0.052 Uiso 1 1 calc R . .
C72 C 0.09053(18) 0.60501(14) 0.2544(2) 0.0352(8) Uani 1 1 d . . .
C73 C 0.07181(15) 0.54692(13) 0.25307(18) 0.0266(7) Uani 1 1 d . . .
C74 C 0.15638(18) 0.61754(14) 0.2628(2) 0.0378(8) Uani 1 1 d . . .
H74A H 0.1710 0.6564 0.2661 0.045 Uiso 1 1 calc R . .
C75 C 0.19944(18) 0.57268(14) 0.2661(2) 0.0363(8) Uani 1 1 d . . .
H75A H 0.2443 0.5800 0.2722 0.044 Uiso 1 1 calc R . .
C76 C 0.17588(16) 0.51604(13) 0.2603(2) 0.0301(7) Uani 1 1 d . . .
H76A H 0.2057 0.4856 0.2597 0.036 Uiso 1 1 calc R . .
C77 C 0.56831(16) -0.19614(18) 0.2494(2) 0.0420(9) Uani 1 1 d . . .
H77A H 0.5808 -0.1568 0.2570 0.050 Uiso 1 1 calc R . .
C78 C 0.6167(2) -0.2395(2) 0.2541(3) 0.0571(12) Uani 1 1 d . . .
H78A H 0.6611 -0.2291 0.2659 0.069 Uiso 1 1 calc R . .
C79 C 0.5991(2) -0.2961(2) 0.2418(3) 0.0600(12) Uani 1 1 d . . .
H79A H 0.6312 -0.3251 0.2448 0.072 Uiso 1 1 calc R . .
C80 C 0.5344(2) -0.31125(17) 0.2249(2) 0.0478(10) Uani 1 1 d . . .
C81 C 0.48854(17) -0.26688(14) 0.22264(19) 0.0328(8) Uani 1 1 d . . .
C82 C 0.5108(3) -0.36938(18) 0.2107(3) 0.0635(13) Uani 1 1 d . . .
H82A H 0.5410 -0.3997 0.2109 0.076 Uiso 1 1 calc R . .
C83 C 0.4484(3) -0.38206(17) 0.1974(3) 0.0603(12) Uani 1 1 d . . .
H83A H 0.4350 -0.4212 0.1894 0.072 Uiso 1 1 calc R . .
C84 C 0.4006(2) -0.33806(15) 0.1948(2) 0.0465(10) Uani 1 1 d . . .
C85 C 0.42130(17) -0.28034(14) 0.2077(2) 0.0347(8) Uani 1 1 d . . .
C86 C 0.3345(2) -0.34928(16) 0.1827(3) 0.0555(12) Uani 1 1 d . . .
H86A H 0.3187 -0.3877 0.1744 0.067 Uiso 1 1 calc R . .
C87 C 0.2931(2) -0.30459(18) 0.1831(3) 0.0600(12) Uani 1 1 d . . .
H87A H 0.2479 -0.3116 0.1748 0.072 Uiso 1 1 calc R . .
C88 C 0.31693(18) -0.24856(15) 0.1958(3) 0.0468(10) Uani 1 1 d . . .
H88A H 0.2872 -0.2180 0.1963 0.056 Uiso 1 1 calc R . .
N7 N 0.6640(5) 0.2585(4) 0.0301(10) 0.312(9) Uani 1 1 d . . .
C89 C 0.7838(5) 0.2461(4) 0.0296(5) 0.162(4) Uani 1 1 d . . .
H89A H 0.8002 0.2070 0.0443 0.243 Uiso 1 1 calc R . .
H89B H 0.8083 0.2740 0.0680 0.243 Uiso 1 1 calc R . .
H89C H 0.7886 0.2552 -0.0251 0.243 Uiso 1 1 calc R . .
C90 C 0.7196(6) 0.2487(5) 0.0317(6) 0.159(4) Uani 1 1 d . . .
F1 F 0.12591(14) 0.75445(11) 0.15318(18) 0.0796(8) Uani 1 1 d . . .
F2 F 0.17959(12) 0.83742(11) 0.18986(19) 0.0796(9) Uani 1 1 d . . .
F3 F 0.09944(11) 0.81178(12) 0.24779(17) 0.0687(7) Uani 1 1 d . . .
F4 F 0.19387(11) 0.76189(10) 0.27476(16) 0.0629(7) Uani 1 1 d . . .
B1 B 0.1499(2) 0.79164(18) 0.2161(3) 0.0450(11) Uani 1 1 d . . .
F5 F 0.3572(2) -0.00439(15) 0.80750(19) 0.1098(12) Uani 1 1 d . . .
F6 F 0.39481(12) 0.04756(14) 0.7183(2) 0.0901(10) Uani 1 1 d . . .
F7 F 0.30558(12) 0.07408(11) 0.75422(19) 0.0790(9) Uani 1 1 d . . .
F8 F 0.30388(12) -0.00462(10) 0.67852(15) 0.0606(6) Uani 1 1 d . . .
B2 B 0.34148(19) 0.02790(17) 0.7396(3) 0.0367(9) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N3 Cu1 N4 82.29(10) . . ?
N3 Cu1 P2 112.22(8) . . ?
N4 Cu1 P2 122.94(8) . . ?
N3 Cu1 P1 108.22(8) . . ?
N4 Cu1 P1 120.62(7) . . ?
P2 Cu1 P1 106.90(3) . . ?
N6 Cu2 N5 82.26(11) . . ?
N6 Cu2 P3 123.13(8) . . ?
N5 Cu2 P3 109.53(8) . . ?
N6 Cu2 P4 120.61(9) . . ?
N5 Cu2 P4 110.53(7) . . ?
P3 Cu2 P4 107.00(3) . . ?
C20 P1 C14 104.13(14) . . ?
C20 P1 C13 102.90(14) . . ?
C14 P1 C13 103.83(13) . . ?
C20 P1 Cu1 117.74(10) . . ?
C14 P1 Cu1 117.29(11) . . ?
C13 P1 Cu1 109.20(10) . . ?
C27 P2 C33 104.32(15) . . ?
C27 P2 C26 103.62(14) . . ?
C33 P2 C26 103.11(14) . . ?
C27 P2 Cu1 121.08(10) . . ?
C33 P2 Cu1 115.87(11) . . ?
C26 P2 Cu1 106.80(10) . . ?
C40 P3 C46 103.19(15) . . ?
C40 P3 C39 103.14(14) . . ?
C46 P3 C39 103.15(16) . . ?
C40 P3 Cu2 122.91(12) . . ?
C46 P3 Cu2 114.64(11) . . ?
C39 P3 Cu2 107.62(11) . . ?
C53 P4 C59 103.86(15) . . ?
C53 P4 C52 102.65(15) . . ?
C59 P4 C52 102.48(15) . . ?
C53 P4 Cu2 119.12(11) . . ?
C59 P4 Cu2 119.43(10) . . ?
C52 P4 Cu2 106.88(11) . . ?
C1 N1 C13 122.7(2) . . ?
C1 N1 C26 121.0(2) . . ?
C13 N1 C26 115.4(2) . . ?
C10 N2 C52 122.6(3) . . ?
C10 N2 C39 122.5(2) . . ?
C52 N2 C39 114.9(2) . . ?
C65 N3 C69 118.4(3) . . ?
C65 N3 Cu1 130.0(2) . . ?
C69 N3 Cu1 111.0(2) . . ?
C76 N4 C73 116.9(3) . . ?
C76 N4 Cu1 131.9(2) . . ?
C73 N4 Cu1 111.2(2) . . ?
C77 N5 C81 119.1(3) . . ?
C77 N5 Cu2 130.3(2) . . ?
C81 N5 Cu2 110.7(2) . . ?
C88 N6 C85 117.6(3) . . ?
C88 N6 Cu2 130.7(2) . . ?
C85 N6 Cu2 111.8(2) . . ?
C2 C1 C6 116.9(3) . . ?
C2 C1 N1 119.9(3) . . ?
C6 C1 N1 123.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C7 120.8(3) . . ?
C5 C4 C7 123.0(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C8 C7 C12 116.4(3) . . ?
C8 C7 C4 120.8(3) . . ?
C12 C7 C4 122.8(3) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 117.4(3) . . ?
C11 C10 N2 121.6(3) . . ?
C9 C10 N2 121.0(3) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12A 119.1 . . ?
C7 C12 H12A 119.1 . . ?
N1 C13 P1 110.4(2) . . ?
N1 C13 H13A 109.6 . . ?
P1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
P1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 P1 123.2(3) . . ?
C15 C14 P1 117.8(2) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19A 119.9 . . ?
C14 C19 H19A 119.9 . . ?
C25 C20 C21 118.4(3) . . ?
C25 C20 P1 117.7(2) . . ?
C21 C20 P1 123.9(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 120.6(3) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
N1 C26 P2 114.65(19) . . ?
N1 C26 H26A 108.6 . . ?
P2 C26 H26A 108.6 . . ?
N1 C26 H26B 108.6 . . ?
P2 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 118.2(3) . . ?
C28 C27 P2 119.7(2) . . ?
C32 C27 P2 121.8(2) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32A 119.5 . . ?
C27 C32 H32A 119.5 . . ?
C34 C33 C38 119.2(3) . . ?
C34 C33 P2 124.6(3) . . ?
C38 C33 P2 116.2(3) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C33 C38 C37 119.7(4) . . ?
C33 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
N2 C39 P3 113.1(2) . . ?
N2 C39 H39A 109.0 . . ?
P3 C39 H39A 109.0 . . ?
N2 C39 H39B 109.0 . . ?
P3 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C45 119.9(3) . . ?
C41 C40 P3 121.5(3) . . ?
C45 C40 P3 118.4(3) . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 119.6(5) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C40 C45 C44 120.1(4) . . ?
C40 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C51 C46 C47 118.9(3) . . ?
C51 C46 P3 117.0(3) . . ?
C47 C46 P3 124.0(3) . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C51 119.5(4) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C46 C51 C50 120.6(4) . . ?
C46 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
N2 C52 P4 111.5(2) . . ?
N2 C52 H52A 109.3 . . ?
P4 C52 H52A 109.3 . . ?
N2 C52 H52B 109.3 . . ?
P4 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C58 119.5(3) . . ?
C54 C53 P4 118.7(3) . . ?
C58 C53 P4 121.6(3) . . ?
C53 C54 C55 120.4(4) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C56 C55 C54 119.2(4) . . ?
C56 C55 H55A 120.4 . . ?
C54 C55 H55A 120.4 . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C53 120.2(3) . . ?
C57 C58 H58A 119.9 . . ?
C53 C58 H58A 119.9 . . ?
C64 C59 C60 118.9(3) . . ?
C64 C59 P4 118.4(3) . . ?
C60 C59 P4 122.6(3) . . ?
C61 C60 C59 120.4(4) . . ?
C61 C60 H60A 119.8 . . ?
C59 C60 H60A 119.8 . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61A 120.1 . . ?
C60 C61 H61A 120.1 . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C62 C63 C64 119.5(4) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C59 C64 C63 120.6(4) . . ?
C59 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
N3 C65 C66 122.3(4) . . ?
N3 C65 H65A 118.8 . . ?
C66 C65 H65A 118.8 . . ?
C67 C66 C65 119.2(4) . . ?
C67 C66 H66A 120.4 . . ?
C65 C66 H66A 120.4 . . ?
C66 C67 C68 120.5(3) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C69 C68 C67 117.0(3) . . ?
C69 C68 C70 118.3(3) . . ?
C67 C68 C70 124.7(3) . . ?
N3 C69 C68 122.5(3) . . ?
N3 C69 C73 117.8(3) . . ?
C68 C69 C73 119.7(3) . . ?
C71 C70 C68 121.9(3) . . ?
C71 C70 H70A 119.1 . . ?
C68 C70 H70A 119.1 . . ?
C70 C71 C72 120.9(3) . . ?
C70 C71 H71A 119.6 . . ?
C72 C71 H71A 119.6 . . ?
C73 C72 C74 118.2(3) . . ?
C73 C72 C71 118.9(3) . . ?
C74 C72 C71 122.9(3) . . ?
N4 C73 C72 122.8(3) . . ?
N4 C73 C69 117.1(3) . . ?
C72 C73 C69 120.1(3) . . ?
C75 C74 C72 119.0(3) . . ?
C75 C74 H74A 120.5 . . ?
C72 C74 H74A 120.5 . . ?
C74 C75 C76 118.7(3) . . ?
C74 C75 H75A 120.6 . . ?
C76 C75 H75A 120.6 . . ?
N4 C76 C75 124.2(3) . . ?
N4 C76 H76A 117.9 . . ?
C75 C76 H76A 117.9 . . ?
N5 C77 C78 121.0(4) . . ?
N5 C77 H77A 119.5 . . ?
C78 C77 H77A 119.5 . . ?
C79 C78 C77 119.9(4) . . ?
C79 C78 H78A 120.1 . . ?
C77 C78 H78A 120.1 . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 H79A 120.0 . . ?
C80 C79 H79A 120.0 . . ?
C79 C80 C81 117.9(4) . . ?
C79 C80 C82 124.3(4) . . ?
C81 C80 C82 117.8(4) . . ?
N5 C81 C80 122.1(3) . . ?
N5 C81 C85 117.7(3) . . ?
C80 C81 C85 120.2(3) . . ?
C83 C82 C80 122.2(4) . . ?
C83 C82 H82A 118.9 . . ?
C80 C82 H82A 118.9 . . ?
C82 C83 C84 121.4(4) . . ?
C82 C83 H83A 119.3 . . ?
C84 C83 H83A 119.3 . . ?
C86 C84 C85 117.9(3) . . ?
C86 C84 C83 123.6(4) . . ?
C85 C84 C83 118.5(4) . . ?
N6 C85 C84 122.5(3) . . ?
N6 C85 C81 117.5(3) . . ?
C84 C85 C81 120.0(3) . . ?
C87 C86 C84 119.2(4) . . ?
C87 C86 H86A 120.4 . . ?
C84 C86 H86A 120.4 . . ?
C86 C87 C88 119.8(4) . . ?
C86 C87 H87A 120.1 . . ?
C88 C87 H87A 120.1 . . ?
N6 C88 C87 123.1(4) . . ?
N6 C88 H88A 118.5 . . ?
C87 C88 H88A 118.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N7 C90 C89 171.2(14) . . ?
F2 B1 F1 110.6(4) . . ?
F2 B1 F4 109.7(3) . . ?
F1 B1 F4 108.5(3) . . ?
F2 B1 F3 108.8(3) . . ?
F1 B1 F3 109.2(3) . . ?
F4 B1 F3 110.0(4) . . ?
F6 B2 F5 111.0(4) . . ?
F6 B2 F7 108.8(3) . . ?
F5 B2 F7 108.5(4) . . ?
F6 B2 F8 111.2(3) . . ?
F5 B2 F8 109.1(3) . . ?
F7 B2 F8 108.2(3) . . ?
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 N3 2.049(2) . ?
Cu1 N4 2.052(2) . ?
Cu1 P2 2.2120(9) . ?
Cu1 P1 2.2347(9) . ?
Cu2 N6 2.042(3) . ?
Cu2 N5 2.055(2) . ?
Cu2 P3 2.2281(9) . ?
Cu2 P4 2.2284(9) . ?
P1 C20 1.824(3) . ?
P1 C14 1.824(3) . ?
P1 C13 1.863(3) . ?
P2 C27 1.821(3) . ?
P2 C33 1.831(3) . ?
P2 C26 1.869(3) . ?
P3 C40 1.814(3) . ?
P3 C46 1.823(3) . ?
P3 C39 1.862(3) . ?
P4 C53 1.823(3) . ?
P4 C59 1.828(3) . ?
P4 C52 1.865(3) . ?
N1 C1 1.402(4) . ?
N1 C13 1.454(4) . ?
N1 C26 1.457(4) . ?
N2 C10 1.397(4) . ?
N2 C52 1.454(4) . ?
N2 C39 1.462(4) . ?
N3 C65 1.324(4) . ?
N3 C69 1.363(4) . ?
N4 C76 1.326(4) . ?
N4 C73 1.370(4) . ?
N5 C77 1.322(4) . ?
N5 C81 1.375(4) . ?
N6 C88 1.329(4) . ?
N6 C85 1.360(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.380(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(5) . ?
C4 C7 1.478(4) . ?
C5 C6 1.384(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.383(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(5) . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.384(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.391(4) . ?
C20 C21 1.398(5) . ?
C21 C22 1.375(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.395(4) . ?
C27 C32 1.399(5) . ?
C28 C29 1.380(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.369(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(5) . ?
C33 C38 1.395(5) . ?
C34 C35 1.381(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.397(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.391(5) . ?
C40 C45 1.391(5) . ?
C41 C42 1.399(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.387(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.359(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.395(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.377(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.395(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.356(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.377(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.403(6) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.386(5) . ?
C53 C58 1.392(5) . ?
C54 C55 1.395(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.389(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.373(5) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.379(5) . ?
C59 C60 1.392(5) . ?
C60 C61 1.385(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.376(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.369(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.399(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.408(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.345(6) . ?
C66 H66A 0.9500 . ?
C67 C68 1.404(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.401(4) . ?
C68 C70 1.441(5) . ?
C69 C73 1.438(4) . ?
C70 C71 1.342(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.429(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.401(5) . ?
C72 C74 1.403(5) . ?
C74 C75 1.376(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.399(4) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C78 1.426(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.366(6) . ?
C78 H78A 0.9500 . ?
C79 C80 1.383(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.409(5) . ?
C80 C82 1.437(6) . ?
C81 C85 1.426(5) . ?
C82 C83 1.326(6) . ?
C82 H82A 0.9500 . ?
C83 C84 1.431(6) . ?
C83 H83A 0.9500 . ?
C84 C86 1.395(6) . ?
C84 C85 1.408(5) . ?
C86 C87 1.359(6) . ?
C86 H86A 0.9500 . ?
C87 C88 1.391(5) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
N7 C90 1.196(13) . ?
C89 C90 1.371(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
F1 B1 1.376(5) . ?
F2 B1 1.358(5) . ?
F3 B1 1.385(5) . ?
F4 B1 1.384(5) . ?
F5 B2 1.350(5) . ?
F6 B2 1.344(4) . ?
F7 B2 1.368(4) . ?
F8 B2 1.380(5) . ?
