#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006372.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_7006372
loop_
_publ_author_name
'Deschamps, Eliane'
'Deschamps, Bernard'
'Laure Dormieux, Jeanne'
'Ricard, Louis'
'Mézailles, Nicolas'
'Le Floch, Pascal'
_publ_section_title
;
 4,6-bis(supermesitylphosphanylidenemethyl)dibenzofuran. Synthesis,
 X-ray structure and reactivity towards group 11 metals.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              594
_journal_page_last               602
_journal_paper_doi               10.1039/b508678g
_journal_year                    2006
_chemical_formula_sum            'C54 H71 B Cl6 Cu F4 N O P2'
_chemical_formula_weight         1175.11
_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                107.920(1)
_cell_angle_beta                 92.030(1)
_cell_angle_gamma                109.710(1)
_cell_formula_units_Z            2
_cell_length_a                   11.931(1)
_cell_length_b                   14.527(1)
_cell_length_c                   19.169(1)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     2939.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_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       -21
_diffrn_reflns_number            16842
_diffrn_reflns_theta_full        23.81
_diffrn_reflns_theta_max         23.81
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS Sheldrick 2002'
_exptl_crystal_colour            'lemon yellow'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         16843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0628
_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)+(0.0746P)²+9.0853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                13870
_reflns_number_total             16843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508678g.txt
_cod_data_source_block           cupalc
_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_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7006372
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
Cu1 Cu 0.03088(5) 0.19703(4) 0.34369(3) 0.02870(16) Uani 1 1 d . . .
Cl1 Cl -0.13718(15) 0.1977(2) 0.01484(10) 0.1212(9) Uani 1 1 d . . .
Cl2 Cl -0.3222(2) 0.28327(14) 0.05643(10) 0.1130(8) Uani 1 1 d . . .
Cl3 Cl -0.38558(14) 0.07262(11) -0.03098(10) 0.0734(5) Uani 1 1 d . . .
Cl4 Cl -0.51888(17) 0.26721(12) -0.10942(11) 0.0903(6) Uani 1 1 d . . .
Cl5 Cl -0.6949(2) 0.07588(15) -0.11023(14) 0.1130(8) Uani 1 1 d . . .
Cl6 Cl -0.6553(2) 0.11340(16) -0.24631(10) 0.1093(8) Uani 1 1 d . . .
P1 P 0.09684(10) 0.27626(8) 0.46461(6) 0.0256(3) Uani 1 1 d . . .
P2 P -0.01414(10) 0.25277(8) 0.25415(6) 0.0254(3) Uani 1 1 d . . .
O1 O -0.1646(2) 0.2038(2) 0.37510(14) 0.0245(6) Uani 1 1 d . . .
N1 N -0.0066(4) 0.0469(3) 0.3109(2) 0.0385(10) Uani 1 1 d . . .
C1 C -0.0046(4) 0.2574(3) 0.5204(2) 0.0297(10) Uani 1 1 d . . .
H1 H 0.0277 0.2839 0.5717 0.036 Uiso 1 1 calc R . .
C2 C -0.1353(4) 0.2069(3) 0.5040(2) 0.0242(9) Uani 1 1 d . . .
C3 C -0.2003(4) 0.1807(3) 0.5593(2) 0.0314(10) Uani 1 1 d . . .
H3 H -0.1570 0.1956 0.6065 0.038 Uiso 1 1 calc R . .
C4 C -0.3255(4) 0.1339(3) 0.5480(2) 0.0332(11) Uani 1 1 d . . .
H4 H -0.3653 0.1176 0.5871 0.040 Uiso 1 1 calc R . .
C5 C -0.3922(4) 0.1108(3) 0.4801(2) 0.0307(10) Uani 1 1 d . . .
H5 H -0.4776 0.0789 0.4722 0.037 Uiso 1 1 calc R . .
C6 C -0.3323(4) 0.1352(3) 0.4244(2) 0.0260(10) Uani 1 1 d . . .
C7 C -0.2077(4) 0.1817(3) 0.4370(2) 0.0225(9) Uani 1 1 d . . .
C8 C -0.2664(4) 0.1717(3) 0.3232(2) 0.0247(9) Uani 1 1 d . . .
C9 C -0.3712(4) 0.1279(3) 0.3495(2) 0.0249(9) Uani 1 1 d . . .
C10 C -0.4831(4) 0.0919(3) 0.3049(3) 0.0342(11) Uani 1 1 d . . .
H10 H -0.5559 0.0615 0.3218 0.041 Uiso 1 1 calc R . .
C11 C -0.4840(4) 0.1020(3) 0.2360(3) 0.0365(11) Uani 1 1 d . . .
H11 H -0.5589 0.0777 0.2048 0.044 Uiso 1 1 calc R . .
C12 C -0.3785(4) 0.1467(3) 0.2108(3) 0.0355(11) Uani 1 1 d . . .
H12 H -0.3838 0.1541 0.1634 0.043 Uiso 1 1 calc R . .
C13 C -0.2638(4) 0.1813(3) 0.2528(2) 0.0257(9) Uani 1 1 d . . .
C14 C -0.1576(4) 0.2267(3) 0.2222(2) 0.0275(10) Uani 1 1 d . . .
H14 H -0.1712 0.2433 0.1793 0.033 Uiso 1 1 calc R . .
C15 C -0.0238(5) -0.0383(4) 0.2857(3) 0.0498(13) Uani 1 1 d . . .
C16 C -0.0488(6) -0.1510(4) 0.2498(5) 0.093(3) Uani 1 1 d . . .
H16A H -0.1356 -0.1901 0.2429 0.140 Uiso 1 1 calc R . .
H16B H -0.0061 -0.1743 0.2814 0.140 Uiso 1 1 calc R . .
H16C H -0.0211 -0.1631 0.2014 0.140 Uiso 1 1 calc R . .
C17 C 0.2376(4) 0.3412(3) 0.5307(2) 0.0244(9) Uani 1 1 d . . .
C18 C 0.2924(4) 0.4514(3) 0.5561(2) 0.0252(9) Uani 1 1 d . . .
C19 C 0.3589(4) 0.5001(3) 0.6268(2) 0.0287(10) Uani 1 1 d . . .
H19 H 0.3934 0.5739 0.6450 0.034 Uiso 1 1 calc R . .
C20 C 0.3778(4) 0.4474(3) 0.6722(2) 0.0318(10) Uani 1 1 d . . .
C21 C 0.3404(4) 0.3399(3) 0.6402(2) 0.0316(10) Uani 1 1 d . . .
H21 H 0.3612 0.3025 0.6681 0.038 Uiso 1 1 calc R . .
C22 C 0.2737(4) 0.2843(3) 0.5693(2) 0.0288(10) Uani 1 1 d . . .
C23 C 0.2837(4) 0.5177(3) 0.5083(2) 0.0295(10) Uani 1 1 d . . .
C24 C 0.1649(4) 0.5374(3) 0.5108(3) 0.0355(11) Uani 1 1 d . . .
H24A H 0.1567 0.5690 0.5626 0.053 Uiso 1 1 calc R . .
H24B H 0.0971 0.4713 0.4880 0.053 Uiso 1 1 calc R . .
H24C H 0.1651 0.5845 0.4836 0.053 Uiso 1 1 calc R . .
C25 C 0.2990(4) 0.4677(3) 0.4281(2) 0.0349(11) Uani 1 1 d . . .
H25A H 0.3020 0.5150 0.4005 0.052 Uiso 1 1 calc R . .
H25B H 0.2307 0.4022 0.4046 0.052 Uiso 1 1 calc R . .
H25C H 0.3740 0.4541 0.4278 0.052 Uiso 1 1 calc R . .
C26 C 0.3863(4) 0.6250(3) 0.5369(3) 0.0480(13) Uani 1 1 d . . .
H26A H 0.3739 0.6659 0.5851 0.072 Uiso 1 1 calc R . .
H26B H 0.3868 0.6614 0.5015 0.072 Uiso 1 1 calc R . .
H26C H 0.4636 0.6161 0.5423 0.072 Uiso 1 1 calc R . .
C27 C 0.4436(4) 0.5016(4) 0.7522(2) 0.0426(13) Uani 1 1 d . . .
C28 C 0.5695(4) 0.4975(5) 0.7541(3) 0.069(2) Uani 1 1 d . . .
H28A H 0.5634 0.4249 0.7383 0.104 Uiso 1 1 calc R . .
H28B H 0.6138 0.5342 0.8047 0.104 Uiso 1 1 calc R . .
H28C H 0.6124 0.5309 0.7204 0.104 Uiso 1 1 calc R . .
C29 C 0.4530(5) 0.6154(4) 0.7818(3) 0.0656(17) Uani 1 1 d . . .
H29A H 0.4962 0.6483 0.8328 0.098 Uiso 1 1 calc R . .
H29B H 0.3719 0.6179 0.7810 0.098 Uiso 1 1 calc R . .
H29C H 0.4969 0.6525 0.7503 0.098 Uiso 1 1 calc R . .
C30 C 0.3742(5) 0.4479(4) 0.8031(3) 0.0504(14) Uani 1 1 d . . .
H30A H 0.3652 0.3746 0.7855 0.076 Uiso 1 1 calc R . .
H30B H 0.2944 0.4531 0.8026 0.076 Uiso 1 1 calc R . .
H30C H 0.4186 0.4817 0.8538 0.076 Uiso 1 1 calc R . .
C31 C 0.2511(4) 0.1665(3) 0.5363(3) 0.0380(12) Uani 1 1 d . . .
C32 C 0.3539(7) 0.1459(5) 0.5672(4) 0.084(2) Uani 1 1 d . . .
H32A H 0.3509 0.1542 0.6197 0.126 Uiso 1 1 calc R . .
H32B H 0.4304 0.1952 0.5623 0.126 Uiso 1 1 calc R . .
H32C H 0.3476 0.0748 0.5398 0.126 Uiso 1 1 calc R . .
C33 C 0.1390(8) 0.1018(6) 0.5546(9) 0.223(8) Uani 1 1 d . . .
H33A H 0.1343 0.1326 0.6071 0.334 Uiso 1 1 calc R . .
H33B H 0.1391 0.0315 0.5450 0.334 Uiso 1 1 calc R . .
H33C H 0.0694 0.0982 0.5238 0.334 Uiso 1 1 calc R . .
C34 C 0.2569(11) 0.1338(6) 0.4540(3) 0.150(5) Uani 1 1 d . . .
H34A H 0.2706 0.0681 0.4382 0.225 Uiso 1 1 calc R . .
H34B H 0.3233 0.1875 0.4439 0.225 Uiso 1 1 calc R . .
H34C H 0.1808 0.1246 0.4267 0.225 Uiso 1 1 calc R . .
C35 C 0.0749(4) 0.3105(3) 0.1923(2) 0.0260(9) Uani 1 1 d . . .
C36 C 0.1311(4) 0.2520(3) 0.1415(2) 0.0275(10) Uani 1 1 d . . .
C37 C 0.1728(4) 0.2864(3) 0.0842(2) 0.0318(11) Uani 1 1 d . . .
H37 H 0.2100 0.2481 0.0499 0.038 Uiso 1 1 calc R . .
C38 C 0.1628(4) 0.3741(3) 0.0746(2) 0.0313(10) Uani 1 1 d . . .
C39 C 0.1179(4) 0.4333(3) 0.1279(2) 0.0304(10) Uani 1 1 d . . .
H39 H 0.1154 0.4958 0.1232 0.036 Uiso 1 1 calc R . .
C40 C 0.0755(4) 0.4066(3) 0.1891(2) 0.0264(10) Uani 1 1 d . . .
C41 C 0.1491(4) 0.1536(3) 0.1475(2) 0.0334(11) Uani 1 1 d . . .
C42 C 0.2182(4) 0.1773(4) 0.2232(3) 0.0379(11) Uani 1 1 d . . .
H42A H 0.2998 0.2278 0.2287 0.057 Uiso 1 1 calc R . .
H42B H 0.2230 0.1131 0.2274 0.057 Uiso 1 1 calc R . .
H42C H 0.1763 0.2062 0.2622 0.057 Uiso 1 1 calc R . .
C43 C 0.0280(4) 0.0617(3) 0.1299(3) 0.0441(13) Uani 1 1 d . . .
H43A H 0.0426 -0.0005 0.1308 0.066 Uiso 1 1 calc R . .
H43B H -0.0128 0.0485 0.0806 0.066 Uiso 1 1 calc R . .
H43C H -0.0228 0.0786 0.1672 0.066 Uiso 1 1 calc R . .
C44 C 0.2266(5) 0.1164(4) 0.0911(3) 0.0504(13) Uani 1 1 d . . .
H44A H 0.3050 0.1724 0.0992 0.076 Uiso 1 1 calc R . .
H44B H 0.1857 0.0974 0.0406 0.076 Uiso 1 1 calc R . .
H44C H 0.2383 0.0557 0.0975 0.076 Uiso 1 1 calc R . .
C45 C 0.2080(4) 0.4072(4) 0.0085(2) 0.0413(12) Uani 1 1 d . . .
C46 C 0.1612(6) 0.3151(5) -0.0628(3) 0.081(2) Uani 1 1 d . . .
H46A H 0.1907 0.2610 -0.0595 0.121 Uiso 1 1 calc R . .
H46B H 0.1898 0.3371 -0.1045 0.121 Uiso 1 1 calc R . .
H46C H 0.0729 0.2874 -0.0706 0.121 Uiso 1 1 calc R . .
C47 C 0.1682(8) 0.4917(7) -0.0006(4) 0.106(3) Uani 1 1 d . . .
H47A H 0.0800 0.4675 -0.0075 0.159 Uiso 1 1 calc R . .
H47B H 0.1972 0.5085 -0.0440 0.159 Uiso 1 1 calc R . .
H47C H 0.2017 0.5538 0.0439 0.159 Uiso 1 1 calc R . .
C48 C 0.3442(5) 0.4459(5) 0.0212(3) 0.0696(19) Uani 1 1 d . . .
H48A H 0.3757 0.5074 0.0662 0.104 Uiso 1 1 calc R . .
H48B H 0.3747 0.4641 -0.0215 0.104 Uiso 1 1 calc R . .
H48C H 0.3703 0.3912 0.0270 0.104 Uiso 1 1 calc R . .
C49 C 0.0452(4) 0.4925(3) 0.2480(2) 0.0335(11) Uani 1 1 d . . .
C50 C -0.0575(6) 0.5120(5) 0.2138(3) 0.078(2) Uani 1 1 d . . .
H50A H -0.1323 0.4516 0.2042 0.117 Uiso 1 1 calc R . .
H50B H -0.0394 0.5235 0.1670 0.117 Uiso 1 1 calc R . .
H50C H -0.0673 0.5737 0.2481 0.117 Uiso 1 1 calc R . .
C51 C 0.1634(6) 0.5913(4) 0.2719(3) 0.0686(17) Uani 1 1 d . . .
H51A H 0.1502 0.6483 0.3097 0.103 Uiso 1 1 calc R . .
H51B H 0.1853 0.6118 0.2286 0.103 Uiso 1 1 calc R . .
H51C H 0.2286 0.5759 0.2923 0.103 Uiso 1 1 calc R . .
C52 C 0.0150(6) 0.4758(4) 0.3204(3) 0.0612(17) Uani 1 1 d . . .
H52A H 0.0197 0.5417 0.3571 0.092 Uiso 1 1 calc R . .
H52B H 0.0726 0.4507 0.3388 0.092 Uiso 1 1 calc R . .
H52C H -0.0667 0.4243 0.3122 0.092 Uiso 1 1 calc R . .
C53 C -0.2801(5) 0.1948(4) -0.0126(3) 0.0547(15) Uani 1 1 d . . .
H53 H -0.2790 0.2133 -0.0587 0.066 Uiso 1 1 calc R . .
C54 C -0.5873(5) 0.1343(4) -0.1571(3) 0.0516(14) Uani 1 1 d . . .
H54 H -0.5244 0.1023 -0.1619 0.062 Uiso 1 1 calc R . .
B1 B -0.2357(6) 0.1504(5) -0.2135(4) 0.0494(16) Uani 1 1 d . . .
F1 F -0.3423(4) 0.1497(3) -0.1926(3) 0.1103(15) Uani 1 1 d . . .
F2 F -0.2354(5) 0.1379(4) -0.2850(2) 0.1151(16) Uani 1 1 d . . .
F3 F -0.1482(3) 0.2414(3) -0.1720(2) 0.0953(13) Uani 1 1 d . . .
F4 F -0.2164(4) 0.0711(3) -0.1991(3) 0.1125(16) 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 113.49(11) . . ?
N1 Cu1 P2 113.72(11) . . ?
P1 Cu1 P2 132.60(4) . . ?
C1 P1 C17 101.59(19) . . ?
C1 P1 Cu1 116.53(15) . . ?
C17 P1 Cu1 140.61(14) . . ?
C14 P2 C35 105.56(19) . . ?
C14 P2 Cu1 120.61(15) . . ?
C35 P2 Cu1 133.14(14) . . ?
C8 O1 C7 105.4(3) . . ?
C15 N1 Cu1 172.9(4) . . ?
C2 C1 P1 130.7(3) . . ?
C7 C2 C3 113.8(4) . . ?
C7 C2 C1 126.4(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 122.9(4) . . ?
C5 C4 C3 120.4(4) . . ?
C6 C5 C4 118.6(4) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C9 133.8(4) . . ?
C7 C6 C9 106.3(4) . . ?
C6 C7 O1 111.2(3) . . ?
C6 C7 C2 124.4(4) . . ?
O1 C7 C2 124.4(3) . . ?
O1 C8 C9 111.6(3) . . ?
O1 C8 C13 124.3(4) . . ?
C9 C8 C13 124.1(3) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 C6 105.5(3) . . ?
C10 C9 C6 134.7(4) . . ?
C11 C10 C9 117.7(4) . . ?
C10 C11 C12 121.9(4) . . ?
C11 C12 C13 122.4(4) . . ?
C8 C13 C12 114.2(4) . . ?
C8 C13 C14 126.7(3) . . ?
C12 C13 C14 119.0(4) . . ?
C13 C14 P2 127.3(3) . . ?
N1 C15 C16 178.0(6) . . ?
C22 C17 C18 119.7(3) . . ?
C22 C17 P1 118.9(3) . . ?
C18 C17 P1 119.6(3) . . ?
C19 C18 C17 117.5(4) . . ?
C19 C18 C23 119.3(3) . . ?
C17 C18 C23 123.2(3) . . ?
C20 C19 C18 123.7(4) . . ?
C19 C20 C21 116.5(4) . . ?
C19 C20 C27 123.5(4) . . ?
C21 C20 C27 119.9(4) . . ?
C20 C21 C22 123.2(4) . . ?
C21 C22 C17 117.2(4) . . ?
C21 C22 C31 118.0(4) . . ?
C17 C22 C31 124.6(4) . . ?
C25 C23 C24 110.8(3) . . ?
C25 C23 C26 105.4(4) . . ?
C24 C23 C26 106.8(4) . . ?
C25 C23 C18 111.2(3) . . ?
C24 C23 C18 111.5(4) . . ?
C26 C23 C18 110.9(3) . . ?
C28 C27 C30 110.3(4) . . ?
C28 C27 C20 108.5(4) . . ?
C30 C27 C20 110.2(4) . . ?
C28 C27 C29 109.6(4) . . ?
C30 C27 C29 107.0(4) . . ?
C20 C27 C29 111.3(4) . . ?
C33 C31 C32 107.9(6) . . ?
C33 C31 C34 113.0(8) . . ?
C32 C31 C34 102.6(5) . . ?
C33 C31 C22 112.2(5) . . ?
C32 C31 C22 109.5(4) . . ?
C34 C31 C22 111.3(4) . . ?
C40 C35 C36 120.7(4) . . ?
C40 C35 P2 119.6(3) . . ?
C36 C35 P2 119.3(3) . . ?
C37 C36 C35 117.6(4) . . ?
C37 C36 C41 118.5(4) . . ?
C35 C36 C41 123.9(4) . . ?
C36 C37 C38 123.0(4) . . ?
C39 C38 C37 117.9(4) . . ?
C39 C38 C45 121.3(4) . . ?
C37 C38 C45 120.8(4) . . ?
C38 C39 C40 123.5(4) . . ?
C39 C40 C35 116.6(4) . . ?
C39 C40 C49 114.6(4) . . ?
C35 C40 C49 128.6(4) . . ?
C42 C41 C44 105.2(4) . . ?
C42 C41 C43 112.2(4) . . ?
C44 C41 C43 105.7(4) . . ?
C42 C41 C36 110.7(3) . . ?
C44 C41 C36 111.6(4) . . ?
C43 C41 C36 111.2(4) . . ?
C47 C45 C48 109.3(5) . . ?
C47 C45 C46 108.0(5) . . ?
C48 C45 C46 108.7(5) . . ?
C47 C45 C38 112.6(4) . . ?
C48 C45 C38 108.1(4) . . ?
C46 C45 C38 110.1(4) . . ?
C52 C49 C50 108.3(5) . . ?
C52 C49 C40 117.8(4) . . ?
C50 C49 C40 109.8(4) . . ?
C52 C49 C51 104.0(4) . . ?
C50 C49 C51 111.2(4) . . ?
C40 C49 C51 105.6(4) . . ?
Cl3 C53 Cl1 110.1(3) . . ?
Cl3 C53 Cl2 108.5(3) . . ?
Cl1 C53 Cl2 111.7(3) . . ?
Cl5 C54 Cl4 110.9(3) . . ?
Cl5 C54 Cl6 109.5(3) . . ?
Cl4 C54 Cl6 109.5(3) . . ?
F2 B1 F1 112.2(6) . . ?
F2 B1 F4 110.0(6) . . ?
F1 B1 F4 106.4(5) . . ?
F2 B1 F3 109.9(5) . . ?
F1 B1 F3 108.9(5) . . ?
F4 B1 F3 109.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.958(4) . ?
Cu1 P1 2.2214(11) . ?
Cu1 P2 2.2300(11) . ?
Cl1 C53 1.749(6) . ?
Cl2 C53 1.758(6) . ?
Cl3 C53 1.714(5) . ?
Cl4 C54 1.740(5) . ?
Cl5 C54 1.729(6) . ?
Cl6 C54 1.758(6) . ?
P1 C1 1.654(5) . ?
P1 C17 1.834(4) . ?
P2 C14 1.671(4) . ?
P2 C35 1.827(4) . ?
O1 C8 1.389(4) . ?
O1 C7 1.393(4) . ?
N1 C15 1.122(6) . ?
C1 C2 1.456(6) . ?
C2 C7 1.397(5) . ?
C2 C3 1.406(6) . ?
C3 C4 1.393(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.376(6) . ?
C6 C7 1.386(6) . ?
C6 C9 1.454(6) . ?
C8 C9 1.389(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.373(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.408(6) . ?
C13 C14 1.453(6) . ?
C15 C16 1.486(8) . ?
C17 C22 1.417(6) . ?
C17 C18 1.420(5) . ?
C18 C19 1.386(6) . ?
C18 C23 1.544(6) . ?
C19 C20 1.382(6) . ?
C20 C21 1.391(6) . ?
C20 C27 1.531(6) . ?
C21 C22 1.397(6) . ?
C22 C31 1.553(6) . ?
C23 C25 1.532(6) . ?
C23 C24 1.537(6) . ?
C23 C26 1.539(6) . ?
C27 C28 1.523(7) . ?
C27 C30 1.528(7) . ?
C27 C29 1.535(7) . ?
C31 C33 1.478(8) . ?
C31 C32 1.500(7) . ?
C31 C34 1.512(9) . ?
C35 C40 1.414(6) . ?
C35 C36 1.429(6) . ?
C36 C37 1.381(6) . ?
C36 C41 1.553(6) . ?
C37 C38 1.384(6) . ?
C38 C39 1.371(6) . ?
C38 C45 1.542(6) . ?
C39 C40 1.405(6) . ?
C40 C49 1.558(6) . ?
C41 C42 1.523(6) . ?
C41 C44 1.537(7) . ?
C41 C43 1.540(6) . ?
C45 C47 1.510(8) . ?
C45 C48 1.512(7) . ?
C45 C46 1.512(7) . ?
C49 C52 1.516(6) . ?
C49 C50 1.519(7) . ?
C49 C51 1.563(7) . ?
B1 F2 1.325(7) . ?
B1 F1 1.345(8) . ?
B1 F4 1.351(7) . ?
B1 F3 1.354(7) . ?
