#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339215.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_4339215
loop_
_publ_author_name
'Venkateswaran, Ramalingam'
'Balakrishna, Maravanji S.'
'Mobin, Shaikh M.'
'Tuononen, Heikki M.'
_publ_section_title
;
 Copper(I) complexes of bis(2-(diphenylphosphino)phenyl) ether: synthesis,
 reactivity, and theoretical calculations.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6535
_journal_page_last               6541
_journal_paper_doi               10.1021/ic7005474
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C72 H56 B Cu F4 O2 P4'
_chemical_formula_weight         1227.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1286(16)
_cell_length_b                   24.5174(17)
_cell_length_c                   24.833(3)
_cell_measurement_reflns_used    43093
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2322
_cell_measurement_theta_min      2.9648
_cell_volume                     12255(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0489
_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)+(0.1025P)²+0.2496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                8081
_reflns_number_total             10745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005474-file002.cif
_cod_data_source_block           msb022a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        12255.1(18)
_cod_database_code               4339215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.281624(17) 0.131242(14) 0.561305(15) 0.02493(13) Uani 1 1 d .
P1 P 0.36563(3) 0.07381(3) 0.53908(3) 0.02062(17) Uani 1 1 d .
P2 P 0.17898(4) 0.09233(3) 0.55701(3) 0.02615(19) Uani 1 1 d .
P3 P 0.29464(4) 0.22328(3) 0.56025(3) 0.02248(18) Uani 1 1 d .
P4 P 0.27294(4) 0.09223(3) 0.71579(3) 0.02624(19) Uani 1 1 d .
O1 O 0.28746(12) 0.20189(8) 0.67178(9) 0.0379(6) Uani 1 1 d .
O2 O 0.27361(9) 0.00292(8) 0.58940(8) 0.0253(4) Uani 1 1 d .
C1 C 0.42030(14) 0.05717(11) 0.59516(11) 0.0226(6) Uani 1 1 d .
C2 C 0.42960(14) 0.09606(11) 0.63530(11) 0.0237(6) Uani 1 1 d .
H2 H 0.4060 0.1287 0.6342 0.028 Uiso 1 1 calc R
C3 C 0.47379(16) 0.08629(13) 0.67671(12) 0.0328(7) Uani 1 1 d .
H3 H 0.4804 0.1125 0.7032 0.039 Uiso 1 1 calc R
C4 C 0.50832(15) 0.03727(14) 0.67872(12) 0.0332(7) Uani 1 1 d .
H4 H 0.5385 0.0309 0.7063 0.040 Uiso 1 1 calc R
C5 C 0.49789(15) -0.00171(13) 0.63993(13) 0.0341(7) Uani 1 1 d .
H5 H 0.5204 -0.0348 0.6417 0.041 Uiso 1 1 calc R
C6 C 0.45393(14) 0.00803(12) 0.59808(12) 0.0274(7) Uani 1 1 d .
H6 H 0.4470 -0.0185 0.5719 0.033 Uiso 1 1 calc R
C7 C 0.42234(14) 0.10011(11) 0.48810(11) 0.0243(6) Uani 1 1 d .
C8 C 0.49069(14) 0.10084(12) 0.49495(12) 0.0280(7) Uani 1 1 d .
H8 H 0.5096 0.0838 0.5247 0.034 Uiso 1 1 calc R
C9 C 0.53108(17) 0.12690(12) 0.45761(14) 0.0357(8) Uani 1 1 d .
H9 H 0.5768 0.1280 0.4630 0.043 Uiso 1 1 calc R
C10 C 0.50391(17) 0.15119(13) 0.41265(14) 0.0377(8) Uani 1 1 d .
H10 H 0.5312 0.1681 0.3875 0.045 Uiso 1 1 calc R
C11 C 0.43590(18) 0.15031(12) 0.40520(13) 0.0357(8) Uani 1 1 d .
H11 H 0.4174 0.1664 0.3748 0.043 Uiso 1 1 calc R
C12 C 0.39538(17) 0.12557(12) 0.44280(12) 0.0291(7) Uani 1 1 d .
H12 H 0.3496 0.1258 0.4379 0.035 Uiso 1 1 calc R
C13 C 0.33981(14) 0.00828(11) 0.51180(11) 0.0223(6) Uani 1 1 d .
C14 C 0.36264(16) -0.01393(12) 0.46387(12) 0.0283(7) Uani 1 1 d .
H14 H 0.3960 0.0038 0.4447 0.034 Uiso 1 1 calc R
C15 C 0.33627(18) -0.06220(13) 0.44420(13) 0.0359(8) Uani 1 1 d .
H15 H 0.3521 -0.0769 0.4121 0.043 Uiso 1 1 calc R
C16 C 0.28617(18) -0.08868(13) 0.47249(14) 0.0380(8) Uani 1 1 d .
H16 H 0.2683 -0.1209 0.4591 0.046 Uiso 1 1 calc R
C17 C 0.26274(17) -0.06741(12) 0.52023(13) 0.0324(7) Uani 1 1 d .
H17 H 0.2287 -0.0849 0.5388 0.039 Uiso 1 1 calc R
C18 C 0.29018(14) -0.01994(11) 0.54017(12) 0.0240(6) Uani 1 1 d .
C19 C 0.20974(14) -0.00622(12) 0.60917(12) 0.0265(6) Uani 1 1 d .
C20 C 0.19818(16) -0.05050(12) 0.64195(13) 0.0331(7) Uani 1 1 d .
H20 H 0.2325 -0.0744 0.6504 0.040 Uiso 1 1 calc R
C21 C 0.13502(17) -0.05908(13) 0.66226(14) 0.0388(8) Uani 1 1 d .
H21 H 0.1267 -0.0889 0.6844 0.047 Uiso 1 1 calc R
C22 C 0.08411(17) -0.02317(14) 0.64965(15) 0.0426(9) Uani 1 1 d .
H22 H 0.0413 -0.0296 0.6623 0.051 Uiso 1 1 calc R
C23 C 0.09693(16) 0.02203(13) 0.61840(14) 0.0363(8) Uani 1 1 d .
H23 H 0.0628 0.0465 0.6111 0.044 Uiso 1 1 calc R
C24 C 0.16033(15) 0.03187(12) 0.59739(12) 0.0285(7) Uani 1 1 d .
C25 C 0.16045(17) 0.07117(15) 0.48828(14) 0.0402(8) Uani 1 1 d .
C26 C 0.1242(3) 0.0248(2) 0.47538(19) 0.0753(14) Uani 1 1 d .
H26 H 0.1091 0.0018 0.5026 0.090 Uiso 1 1 calc R
C27 C 0.1103(3) 0.0124(3) 0.4216(2) 0.102(2) Uani 1 1 d .
H27 H 0.0870 -0.0191 0.4128 0.123 Uiso 1 1 calc R
C28 C 0.1315(3) 0.0476(3) 0.3817(2) 0.100(2) Uani 1 1 d .
H28 H 0.1202 0.0406 0.3460 0.120 Uiso 1 1 calc R
C29 C 0.1688(2) 0.0925(2) 0.39378(17) 0.0670(13) Uani 1 1 d .
H29 H 0.1832 0.1155 0.3664 0.080 Uiso 1 1 calc R
C30 C 0.1853(2) 0.10376(17) 0.44668(14) 0.0478(9) Uani 1 1 d .
H30 H 0.2130 0.1331 0.4546 0.057 Uiso 1 1 calc R
C31 C 0.11183(15) 0.13793(13) 0.57544(14) 0.0337(7) Uani 1 1 d .
C32 C 0.05595(18) 0.1466(2) 0.54252(18) 0.0640(12) Uani 1 1 d .
H32 H 0.0523 0.1289 0.5095 0.077 Uiso 1 1 calc R
C33 C 0.0067(2) 0.1815(2) 0.5596(2) 0.0824(18) Uani 1 1 d .
H33 H -0.0304 0.1874 0.5381 0.099 Uiso 1 1 calc R
C34 C 0.0121(2) 0.20778(17) 0.6084(2) 0.0703(15) Uani 1 1 d .
H34 H -0.0215 0.2313 0.6194 0.084 Uiso 1 1 calc R
C35 C 0.0665(2) 0.19971(14) 0.64129(19) 0.0534(11) Uani 1 1 d .
H35 H 0.0695 0.2174 0.6743 0.064 Uiso 1 1 calc R
C36 C 0.11664(17) 0.16484(12) 0.62429(15) 0.0390(8) Uani 1 1 d .
H36 H 0.1538 0.1595 0.6459 0.047 Uiso 1 1 calc R
C37 C 0.27157(15) 0.24912(12) 0.49388(12) 0.0268(6) Uani 1 1 d .
C38 C 0.20656(15) 0.24441(13) 0.47556(13) 0.0322(7) Uani 1 1 d .
H38 H 0.1738 0.2312 0.4986 0.039 Uiso 1 1 calc R
C39 C 0.19008(17) 0.25901(14) 0.42385(14) 0.0396(8) Uani 1 1 d .
H39 H 0.1463 0.2556 0.4123 0.048 Uiso 1 1 calc R
C40 C 0.23731(18) 0.27856(16) 0.38897(14) 0.0451(9) Uani 1 1 d .
H40 H 0.2259 0.2882 0.3540 0.054 Uiso 1 1 calc R
C41 C 0.30159(19) 0.28363(18) 0.40654(15) 0.0530(10) Uani 1 1 d .
H41 H 0.3339 0.2973 0.3834 0.064 Uiso 1 1 calc R
C42 C 0.31883(16) 0.26852(15) 0.45857(14) 0.0417(8) Uani 1 1 d .
H42 H 0.3628 0.2715 0.4697 0.050 Uiso 1 1 calc R
C43 C 0.37750(14) 0.25261(12) 0.57139(12) 0.0252(6) Uani 1 1 d .
C44 C 0.43283(15) 0.22204(12) 0.55914(13) 0.0296(7) Uani 1 1 d .
H44 H 0.4277 0.1868 0.5459 0.036 Uiso 1 1 calc R
C45 C 0.49586(16) 0.24301(14) 0.56622(15) 0.0388(8) Uani 1 1 d .
H45 H 0.5328 0.2220 0.5573 0.047 Uiso 1 1 calc R
C46 C 0.50434(16) 0.29476(14) 0.58634(14) 0.0394(8) Uani 1 1 d .
H46 H 0.5468 0.3087 0.5917 0.047 Uiso 1 1 calc R
C47 C 0.44946(18) 0.32564(14) 0.59841(16) 0.0448(9) Uani 1 1 d .
H47 H 0.4547 0.3608 0.6117 0.054 Uiso 1 1 calc R
C48 C 0.38652(17) 0.30471(13) 0.59087(16) 0.0417(9) Uani 1 1 d .
H48 H 0.3497 0.3261 0.5991 0.050 Uiso 1 1 calc R
C49 C 0.24533(14) 0.26265(11) 0.60774(12) 0.0238(6) Uani 1 1 d .
C50 C 0.20624(14) 0.30783(11) 0.59472(13) 0.0274(7) Uani 1 1 d .
H50 H 0.2011 0.3180 0.5589 0.033 Uiso 1 1 calc R
C51 C 0.17508(15) 0.33756(12) 0.63476(14) 0.0340(7) Uani 1 1 d .
H51 H 0.1488 0.3674 0.6257 0.041 Uiso 1 1 calc R
C52 C 0.18272(17) 0.32334(13) 0.68769(14) 0.0380(8) Uani 1 1 d .
H52 H 0.1619 0.3437 0.7144 0.046 Uiso 1 1 calc R
C53 C 0.22117(18) 0.27891(14) 0.70173(14) 0.0402(8) Uani 1 1 d .
H53 H 0.2264 0.2693 0.7377 0.048 Uiso 1 1 calc R
C54 C 0.25171(16) 0.24888(11) 0.66178(12) 0.0287(7) Uani 1 1 d .
C55 C 0.32577(16) 0.19701(12) 0.71851(12) 0.0306(7) Uani 1 1 d .
C56 C 0.36740(18) 0.23970(14) 0.73472(14) 0.0409(8) Uani 1 1 d .
H56 H 0.3682 0.2723 0.7156 0.049 Uiso 1 1 calc R
C57 C 0.40695(17) 0.23280(14) 0.77918(15) 0.0403(8) Uani 1 1 d .
H57 H 0.4343 0.2610 0.7909 0.048 Uiso 1 1 calc R
C58 C 0.40591(17) 0.18352(14) 0.80653(14) 0.0385(8) Uani 1 1 d .
H58 H 0.4328 0.1787 0.8366 0.046 Uiso 1 1 calc R
C59 C 0.36553(15) 0.14159(13) 0.78965(13) 0.0308(7) Uani 1 1 d .
H59 H 0.3657 0.1088 0.8084 0.037 Uiso 1 1 calc R
C60 C 0.32407(14) 0.14747(12) 0.74460(12) 0.0248(6) Uani 1 1 d .
C61 C 0.19300(16) 0.10108(13) 0.74994(12) 0.0312(7) Uani 1 1 d .
C62 C 0.16999(17) 0.15103(14) 0.76866(14) 0.0389(8) Uani 1 1 d .
H62 H 0.1979 0.1812 0.7678 0.047 Uiso 1 1 calc R
C63 C 0.10587(18) 0.15646(16) 0.78867(15) 0.0467(9) Uani 1 1 d .
H63 H 0.0902 0.1905 0.7993 0.056 Uiso 1 1 calc R
C64 C 0.06536(17) 0.11098(16) 0.79267(15) 0.0473(9) Uani 1 1 d .
H64 H 0.0232 0.1141 0.8076 0.057 Uiso 1 1 calc R
C65 C 0.08741(18) 0.06142(15) 0.77461(16) 0.0470(9) Uani 1 1 d .
H65 H 0.0601 0.0309 0.7773 0.056 Uiso 1 1 calc R
C66 C 0.15008(16) 0.05653(14) 0.75245(15) 0.0393(8) Uani 1 1 d .
H66 H 0.1639 0.0230 0.7390 0.047 Uiso 1 1 calc R
C67 C 0.30627(15) 0.03153(11) 0.74945(12) 0.0259(6) Uani 1 1 d .
C68 C 0.29186(16) 0.01633(14) 0.80205(13) 0.0344(7) Uani 1 1 d .
H68 H 0.2638 0.0379 0.8228 0.041 Uiso 1 1 calc R
C69 C 0.31898(17) -0.03074(13) 0.82377(14) 0.0392(8) Uani 1 1 d .
H69 H 0.3092 -0.0407 0.8590 0.047 Uiso 1 1 calc R
C70 C 0.36070(17) -0.06288(13) 0.79277(15) 0.0391(8) Uani 1 1 d .
H70 H 0.3790 -0.0944 0.8075 0.047 Uiso 1 1 calc R
C71 C 0.37533(16) -0.04877(12) 0.74066(14) 0.0345(8) Uani 1 1 d .
H71 H 0.4038 -0.0703 0.7202 0.041 Uiso 1 1 calc R
C72 C 0.34709(14) -0.00177(11) 0.71875(13) 0.0259(6) Uani 1 1 d .
H72 H 0.3558 0.0073 0.6831 0.031 Uiso 1 1 calc R
B1 B 0.0000 0.3156(2) 0.7500 0.0357(12) Uani 1 2 d S
F1 F 0.0479(2) 0.28646(16) 0.77623(16) 0.1433(17) Uani 1 1 d .
F2 F 0.02799(16) 0.34700(15) 0.71232(12) 0.1072(12) Uani 1 1 d .
F3 F 0.45494(18) 0.35024(11) 0.72330(15) 0.1151(14) Uani 1 1 d .
B2 B 0.5000 0.3785(2) 0.7500 0.0518(18) Uani 1 2 d S
F6 F 0.4728(3) 0.4137(3) 0.7783(3) 0.285(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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 P3 121.85(3) . .
P1 Cu1 P2 113.87(3) . .
P3 Cu1 P2 121.33(3) . .
C13 P1 C1 105.04(13) . .
C13 P1 C7 103.45(13) . .
C1 P1 C7 103.41(13) . .
C13 P1 Cu1 115.20(9) . .
C1 P1 Cu1 113.80(9) . .
C7 P1 Cu1 114.59(9) . .
C31 P2 C25 105.03(16) . .
C31 P2 C24 102.04(14) . .
C25 P2 C24 103.93(15) . .
C31 P2 Cu1 113.96(11) . .
C25 P2 Cu1 110.40(12) . .
C24 P2 Cu1 120.00(10) . .
C49 P3 C37 105.22(13) . .
C49 P3 C43 100.96(13) . .
C37 P3 C43 103.35(13) . .
C49 P3 Cu1 117.18(9) . .
C37 P3 Cu1 109.01(10) . .
C43 P3 Cu1 119.45(10) . .
C61 P4 C67 101.91(14) . .
C61 P4 C60 102.91(13) . .
C67 P4 C60 102.40(13) . .
C54 O1 C55 120.5(2) . .
C18 O2 C19 117.9(2) . .
C6 C1 C2 119.5(3) . .
C6 C1 P1 122.1(2) . .
C2 C1 P1 118.4(2) . .
C3 C2 C1 120.1(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.9(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.3(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C1 C6 C5 120.1(3) . .
C1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C8 C7 C12 118.6(3) . .
C8 C7 P1 122.7(2) . .
C12 C7 P1 118.3(2) . .
C9 C8 C7 120.3(3) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 119.7(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 120.8(3) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
C14 C13 C18 118.2(3) . .
C14 C13 P1 124.9(2) . .
C18 C13 P1 116.8(2) . .
C13 C14 C15 120.7(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 119.9(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.4(3) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C17 C18 O2 124.2(3) . .
C17 C18 C13 121.3(3) . .
O2 C18 C13 114.5(2) . .
C20 C19 C24 122.1(3) . .
C20 C19 O2 119.4(3) . .
C24 C19 O2 118.4(3) . .
C19 C20 C21 119.4(3) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 120.0(3) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 121.3(3) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C19 C24 C23 117.2(3) . .
C19 C24 P2 120.7(2) . .
C23 C24 P2 122.1(2) . .
C26 C25 C30 119.1(4) . .
C26 C25 P2 123.8(3) . .
C30 C25 P2 117.1(3) . .
C25 C26 C27 120.2(5) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C28 C27 C26 119.2(5) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C29 C28 C27 121.0(5) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 120.1(5) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C25 120.1(4) . .
C29 C30 H30 119.9 . .
C25 C30 H30 119.9 . .
C36 C31 C32 119.6(3) . .
C36 C31 P2 117.6(3) . .
C32 C31 P2 122.9(3) . .
C33 C32 C31 119.3(4) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 120.4(4) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C34 C35 121.1(4) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C34 C35 C36 119.0(4) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C31 C36 C35 120.6(4) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C42 C37 C38 118.0(3) . .
C42 C37 P3 121.2(2) . .
C38 C37 P3 120.4(2) . .
C39 C38 C37 120.8(3) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C40 C39 C38 120.9(3) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 119.0(3) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C40 C41 C42 120.5(3) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C37 C42 C41 120.8(3) . .
C37 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C44 C43 C48 118.4(3) . .
C44 C43 P3 119.2(2) . .
C48 C43 P3 122.4(2) . .
C43 C44 C45 120.9(3) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C46 C45 C44 120.3(3) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C47 C46 C45 119.3(3) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C48 120.3(3) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C43 120.9(3) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
C54 C49 C50 117.9(3) . .
C54 C49 P3 116.5(2) . .
C50 C49 P3 125.3(2) . .
C51 C50 C49 120.5(3) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C52 C51 C50 120.3(3) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C53 120.4(3) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 119.3(3) . .
C54 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
O1 C54 C53 123.2(3) . .
O1 C54 C49 115.1(3) . .
C53 C54 C49 121.6(3) . .
C60 C55 O1 116.9(3) . .
C60 C55 C56 122.6(3) . .
O1 C55 C56 120.3(3) . .
C57 C56 C55 119.1(3) . .
C57 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
C56 C57 C58 119.5(3) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
C59 C58 C57 120.7(3) . .
C59 C58 H58 119.6 . .
C57 C58 H58 119.6 . .
C58 C59 C60 121.2(3) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C55 C60 C59 116.8(3) . .
C55 C60 P4 118.6(2) . .
C59 C60 P4 124.4(2) . .
C62 C61 C66 118.0(3) . .
C62 C61 P4 123.5(3) . .
C66 C61 P4 118.2(2) . .
C61 C62 C63 120.9(3) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C64 C63 C62 119.7(3) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C65 C64 C63 120.0(3) . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.2(3) . .
C64 C65 H65 119.9 . .
C66 C65 H65 119.9 . .
C65 C66 C61 121.0(3) . .
C65 C66 H66 119.5 . .
C61 C66 H66 119.5 . .
C72 C67 C68 118.9(3) . .
C72 C67 P4 116.4(2) . .
C68 C67 P4 124.7(2) . .
C69 C68 C67 120.5(3) . .
C69 C68 H68 119.8 . .
C67 C68 H68 119.8 . .
C68 C69 C70 119.8(3) . .
C68 C69 H69 120.1 . .
C70 C69 H69 120.1 . .
C71 C70 C69 120.7(3) . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C70 C71 C72 119.3(3) . .
C70 C71 H71 120.4 . .
C72 C71 H71 120.4 . .
C67 C72 C71 120.9(3) . .
C67 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
F2 B1 F2 109.7(5) . 4_556
F2 B1 F1 105.4(2) . 4_556
F2 B1 F1 109.8(3) 4_556 4_556
F2 B1 F1 109.8(3) . .
F2 B1 F1 105.4(2) 4_556 .
F1 B1 F1 116.8(5) 4_556 .
F6 B2 F6 91.9(9) 4_656 .
F6 B2 F3 112.5(4) 4_656 .
F6 B2 F3 110.3(3) . .
F6 B2 F3 110.3(3) 4_656 4_656
F6 B2 F3 112.5(4) . 4_656
F3 B2 F3 116.7(5) . 4_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.2686(8) .
Cu1 P3 2.2719(8) .
Cu1 P2 2.2782(9) .
P1 C13 1.819(3) .
P1 C1 1.821(3) .
P1 C7 1.823(3) .
P2 C31 1.813(3) .
P2 C25 1.823(3) .
P2 C24 1.829(3) .
P3 C49 1.819(3) .
P3 C37 1.826(3) .
P3 C43 1.837(3) .
P4 C61 1.832(3) .
P4 C67 1.834(3) .
P4 C60 1.846(3) .
O1 C54 1.381(4) .
O1 C55 1.399(4) .
O2 C18 1.386(4) .
O2 C19 1.394(3) .
C1 C6 1.384(4) .
C1 C2 1.392(4) .
C2 C3 1.381(4) .
C2 H2 0.9300 .
C3 C4 1.389(5) .
C3 H3 0.9300 .
C4 C5 1.373(4) .
C4 H4 0.9300 .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.386(4) .
C7 C12 1.396(4) .
C8 C9 1.389(4) .
C8 H8 0.9300 .
C9 C10 1.379(5) .
C9 H9 0.9300 .
C10 C11 1.382(5) .
C10 H10 0.9300 .
C11 C12 1.380(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.387(4) .
C13 C18 1.405(4) .
C14 C15 1.386(4) .
C14 H14 0.9300 .
C15 C16 1.390(5) .
C15 H15 0.9300 .
C16 C17 1.378(5) .
C16 H16 0.9300 .
C17 C18 1.380(4) .
C17 H17 0.9300 .
C19 C20 1.377(4) .
C19 C24 1.395(4) .
C20 C21 1.384(5) .
C20 H20 0.9300 .
C21 C22 1.387(5) .
C21 H21 0.9300 .
C22 C23 1.377(5) .
C22 H22 0.9300 .
C23 C24 1.400(4) .
C23 H23 0.9300 .
C25 C26 1.389(6) .
C25 C30 1.399(5) .
C26 C27 1.397(7) .
C26 H26 0.9300 .
C27 C28 1.383(8) .
C27 H27 0.9300 .
C28 C29 1.366(8) .
C28 H28 0.9300 .
C29 C30 1.383(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.384(5) .
C31 C32 1.407(5) .
C32 C33 1.377(6) .
C32 H32 0.9300 .
C33 C34 1.376(7) .
C33 H33 0.9300 .
C34 C35 1.381(7) .
C34 H34 0.9300 .
C35 C36 1.388(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.378(4) .
C37 C38 1.390(4) .
C38 C39 1.374(5) .
C38 H38 0.9300 .
C39 C40 1.373(5) .
C39 H39 0.9300 .
C40 C41 1.371(5) .
C40 H40 0.9300 .
C41 C42 1.388(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.376(4) .
C43 C48 1.378(4) .
C44 C45 1.380(4) .
C44 H44 0.9300 .
C45 C46 1.374(5) .
C45 H45 0.9300 .
C46 C47 1.372(5) .
C46 H46 0.9300 .
C47 C48 1.380(5) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C54 1.390(4) .
C49 C50 1.397(4) .
C50 C51 1.383(4) .
C50 H50 0.9300 .
C51 C52 1.369(5) .
C51 H51 0.9300 .
C52 C53 1.381(5) .
C52 H52 0.9300 .
C53 C54 1.380(4) .
C53 H53 0.9300 .
C55 C60 1.377(4) .
C55 C56 1.400(5) .
C56 C57 1.372(5) .
C56 H56 0.9300 .
C57 C58 1.386(5) .
C57 H57 0.9300 .
C58 C59 1.376(5) .
C58 H58 0.9300 .
C59 C60 1.403(4) .
C59 H59 0.9300 .
C61 C62 1.389(4) .
C61 C66 1.394(5) .
C62 C63 1.389(5) .
C62 H62 0.9300 .
C63 C64 1.385(5) .
C63 H63 0.9300 .
C64 C65 1.369(5) .
C64 H64 0.9300 .
C65 C66 1.381(5) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C72 1.387(4) .
C67 C68 1.389(4) .
C68 C69 1.386(5) .
C68 H68 0.9300 .
C69 C70 1.385(5) .
C69 H69 0.9300 .
C70 C71 1.371(5) .
C70 H70 0.9300 .
C71 C72 1.395(4) .
C71 H71 0.9300 .
C72 H72 0.9300 .
B1 F2 1.336(4) .
B1 F2 1.336(4) 4_556
B1 F1 1.366(4) 4_556
B1 F1 1.366(4) .
F3 B2 1.320(4) .
B2 F6 1.241(5) 4_656
B2 F6 1.241(5) .
B2 F3 1.320(4) 4_656
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
P3 Cu1 P1 C13 -152.39(10)
P2 Cu1 P1 C13 8.41(11)
P3 Cu1 P1 C1 86.22(10)
P2 Cu1 P1 C1 -112.98(10)
P3 Cu1 P1 C7 -32.51(11)
P2 Cu1 P1 C7 128.29(11)
P1 Cu1 P2 C31 179.38(12)
P3 Cu1 P2 C31 -19.71(13)
P1 Cu1 P2 C25 -62.70(13)
P3 Cu1 P2 C25 98.21(13)
P1 Cu1 P2 C24 58.04(12)
P3 Cu1 P2 C24 -141.04(11)
P1 Cu1 P3 C49 -149.77(11)
P2 Cu1 P3 C49 50.84(12)
P1 Cu1 P3 C37 90.96(11)
P2 Cu1 P3 C37 -68.43(11)
P1 Cu1 P3 C43 -27.41(12)
P2 Cu1 P3 C43 173.21(11)
C13 P1 C1 C6 24.1(3)
C7 P1 C1 C6 -84.1(3)
Cu1 P1 C1 C6 151.0(2)
C13 P1 C1 C2 -157.8(2)
C7 P1 C1 C2 94.1(2)
Cu1 P1 C1 C2 -30.9(2)
C6 C1 C2 C3 2.2(4)
P1 C1 C2 C3 -176.0(2)
C1 C2 C3 C4 -0.9(4)
C2 C3 C4 C5 -0.8(5)
C3 C4 C5 C6 1.3(5)
C2 C1 C6 C5 -1.7(4)
P1 C1 C6 C5 176.4(2)
C4 C5 C6 C1 0.0(5)
C13 P1 C7 C8 -105.2(2)
C1 P1 C7 C8 4.1(3)
Cu1 P1 C7 C8 128.6(2)
C13 P1 C7 C12 81.5(2)
C1 P1 C7 C12 -169.2(2)
Cu1 P1 C7 C12 -44.7(2)
C12 C7 C8 C9 0.6(4)
P1 C7 C8 C9 -172.7(2)
C7 C8 C9 C10 -1.6(5)
C8 C9 C10 C11 1.0(5)
C9 C10 C11 C12 0.4(5)
C10 C11 C12 C7 -1.4(5)
C8 C7 C12 C11 0.9(4)
P1 C7 C12 C11 174.4(2)
C1 P1 C13 C14 -106.1(3)
C7 P1 C13 C14 2.0(3)
Cu1 P1 C13 C14 127.9(2)
C1 P1 C13 C18 77.9(2)
C7 P1 C13 C18 -174.0(2)
Cu1 P1 C13 C18 -48.2(2)
C18 C13 C14 C15 1.1(4)
P1 C13 C14 C15 -174.9(2)
C13 C14 C15 C16 0.3(5)
C14 C15 C16 C17 -0.4(5)
C15 C16 C17 C18 -1.0(5)
C16 C17 C18 O2 -175.4(3)
C16 C17 C18 C13 2.4(5)
C19 O2 C18 C17 -28.8(4)
C19 O2 C18 C13 153.2(2)
C14 C13 C18 C17 -2.5(4)
P1 C13 C18 C17 173.9(2)
C14 C13 C18 O2 175.6(2)
P1 C13 C18 O2 -8.1(3)
C18 O2 C19 C20 91.0(3)
C18 O2 C19 C24 -92.6(3)
C24 C19 C20 C21 2.7(5)
O2 C19 C20 C21 179.0(3)
C19 C20 C21 C22 -0.2(5)
C20 C21 C22 C23 -2.2(5)
C21 C22 C23 C24 2.1(5)
C20 C19 C24 C23 -2.8(4)
O2 C19 C24 C23 -179.1(3)
C20 C19 C24 P2 176.3(2)
O2 C19 C24 P2 0.0(4)
C22 C23 C24 C19 0.4(5)
C22 C23 C24 P2 -178.7(3)
C31 P2 C24 C19 -159.0(3)
C25 P2 C24 C19 92.0(3)
Cu1 P2 C24 C19 -31.9(3)
C31 P2 C24 C23 20.0(3)
C25 P2 C24 C23 -89.0(3)
Cu1 P2 C24 C23 147.1(2)
C31 P2 C25 C26 -91.9(4)
C24 P2 C25 C26 14.9(4)
Cu1 P2 C25 C26 144.8(4)
C31 P2 C25 C30 88.9(3)
C24 P2 C25 C30 -164.3(3)
Cu1 P2 C25 C30 -34.4(3)
C30 C25 C26 C27 -2.9(7)
P2 C25 C26 C27 177.9(4)
C25 C26 C27 C28 -1.7(10)
C26 C27 C28 C29 3.7(11)
C27 C28 C29 C30 -0.9(9)
C28 C29 C30 C25 -3.9(7)
C26 C25 C30 C29 5.8(6)
P2 C25 C30 C29 -175.0(3)
C25 P2 C31 C36 -173.5(3)
C24 P2 C31 C36 78.3(3)
Cu1 P2 C31 C36 -52.6(3)
C25 P2 C31 C32 6.7(4)
C24 P2 C31 C32 -101.5(3)
Cu1 P2 C31 C32 127.7(3)
C36 C31 C32 C33 -0.3(6)
P2 C31 C32 C33 179.4(4)
C31 C32 C33 C34 0.0(7)
C32 C33 C34 C35 -0.1(7)
C33 C34 C35 C36 0.6(6)
C32 C31 C36 C35 0.8(5)
P2 C31 C36 C35 -179.0(3)
C34 C35 C36 C31 -0.9(5)
C49 P3 C37 C42 124.7(3)
C43 P3 C37 C42 19.2(3)
Cu1 P3 C37 C42 -108.8(3)
C49 P3 C37 C38 -62.0(3)
C43 P3 C37 C38 -167.5(2)
Cu1 P3 C37 C38 64.4(3)
C42 C37 C38 C39 -0.4(5)
P3 C37 C38 C39 -173.8(3)
C37 C38 C39 C40 0.0(5)
C38 C39 C40 C41 -0.3(6)
C39 C40 C41 C42 0.9(6)
C38 C37 C42 C41 1.0(5)
P3 C37 C42 C41 174.3(3)
C40 C41 C42 C37 -1.2(6)
C49 P3 C43 C44 155.7(2)
C37 P3 C43 C44 -95.6(3)
Cu1 P3 C43 C44 25.7(3)
C49 P3 C43 C48 -25.3(3)
C37 P3 C43 C48 83.4(3)
Cu1 P3 C43 C48 -155.4(3)
C48 C43 C44 C45 0.1(5)
P3 C43 C44 C45 179.0(3)
C43 C44 C45 C46 0.8(5)
C44 C45 C46 C47 -1.1(6)
C45 C46 C47 C48 0.6(6)
C46 C47 C48 C43 0.2(6)
C44 C43 C48 C47 -0.6(5)
P3 C43 C48 C47 -179.5(3)
C37 P3 C49 C54 177.2(2)
C43 P3 C49 C54 -75.6(2)
Cu1 P3 C49 C54 55.9(3)
C37 P3 C49 C50 -8.2(3)
C43 P3 C49 C50 99.0(3)
Cu1 P3 C49 C50 -129.5(2)
C54 C49 C50 C51 -0.1(4)
P3 C49 C50 C51 -174.6(2)
C49 C50 C51 C52 0.6(5)
C50 C51 C52 C53 -0.5(5)
C51 C52 C53 C54 -0.2(5)
C55 O1 C54 C53 -35.9(5)
C55 O1 C54 C49 147.4(3)
C52 C53 C54 O1 -175.7(3)
C52 C53 C54 C49 0.8(5)
C50 C49 C54 O1 176.1(3)
P3 C49 C54 O1 -8.9(4)
C50 C49 C54 C53 -0.7(5)
P3 C49 C54 C53 174.4(3)
C54 O1 C55 C60 138.8(3)
C54 O1 C55 C56 -46.0(4)
C60 C55 C56 C57 -1.8(5)
O1 C55 C56 C57 -176.7(3)
C55 C56 C57 C58 1.2(5)
C56 C57 C58 C59 -0.2(5)
C57 C58 C59 C60 -0.3(5)
O1 C55 C60 C59 176.3(3)
C56 C55 C60 C59 1.2(4)
O1 C55 C60 P4 0.7(4)
C56 C55 C60 P4 -174.4(3)
C58 C59 C60 C55 -0.2(4)
C58 C59 C60 P4 175.2(2)
C61 P4 C60 C55 -91.9(3)
C67 P4 C60 C55 162.6(2)
C61 P4 C60 C59 92.8(3)
C67 P4 C60 C59 -12.7(3)
C67 P4 C61 C62 134.4(3)
C60 P4 C61 C62 28.5(3)
C67 P4 C61 C66 -52.3(3)
C60 P4 C61 C66 -158.2(3)
C66 C61 C62 C63 -0.8(5)
P4 C61 C62 C63 172.5(3)
C61 C62 C63 C64 3.4(5)
C62 C63 C64 C65 -3.1(6)
C63 C64 C65 C66 0.1(6)
C64 C65 C66 C61 2.6(6)
C62 C61 C66 C65 -2.2(5)
P4 C61 C66 C65 -175.9(3)
C61 P4 C67 C72 149.2(2)
C60 P4 C67 C72 -104.5(2)
C61 P4 C67 C68 -28.8(3)
C60 P4 C67 C68 77.5(3)
C72 C67 C68 C69 1.3(5)
P4 C67 C68 C69 179.3(2)
C67 C68 C69 C70 -0.1(5)
C68 C69 C70 C71 -0.2(5)
C69 C70 C71 C72 -0.7(5)
C68 C67 C72 C71 -2.3(4)
P4 C67 C72 C71 179.6(2)
C70 C71 C72 C67 2.0(4)
