#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106455.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_7106455
loop_
_publ_author_name
'Yumiko Nakajima'
'Yu Shiraishi'
'Takahiro Tsuchimoto'
'Fumiyuki Ozawa'
_publ_section_title
;
 Synthesis and coordination behavior of Cy(I) bis(phosphaethenyl)pyridine
 complexes.
;
_journal_name_full               Chem.Commun.
_journal_page_first              6332
_journal_paper_doi               10.1039/c1cc11315a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C67.5 H86 Cu F6 N2 P2 Sb'
_chemical_formula_weight         1286.61
_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                111.242(3)
_cell_angle_beta                 101.392(2)
_cell_angle_gamma                105.3822(15)
_cell_formula_units_Z            2
_cell_length_a                   12.075(3)
_cell_length_b                   17.639(4)
_cell_length_c                   17.853(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3229.7(13)
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.824
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31379
_diffrn_reflns_theta_full        31.59
_diffrn_reflns_theta_max         31.59
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         17862
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          6.845
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+5.9928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                13717
_reflns_number_total             17862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11315a.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C67.50 H86 Cu F6 N2 P2 Sb'
_cod_database_code               7106455
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 0.26734(4) 0.47898(3) 0.18146(3) 0.02956(13) Uani 1 1 d . . .
N1 N 0.1707(3) 0.4947(2) 0.2559(2) 0.0369(8) Uani 1 1 d . . .
C1 C 0.1209(4) 0.5098(3) 0.3040(3) 0.0379(10) Uani 1 1 d . . .
C2 C 0.0585(6) 0.5320(4) 0.3663(4) 0.0576(15) Uani 1 1 d . . .
H110 H 0.0750 0.5949 0.3904 0.086 Uiso 1 1 calc R . .
H111 H 0.0877 0.5164 0.4118 0.086 Uiso 1 1 calc R . .
H112 H -0.0292 0.4995 0.3385 0.086 Uiso 1 1 calc R . .
P1 P 0.43741(10) 0.60256(7) 0.23645(7) 0.0291(2) Uani 1 1 d . . .
P2 P 0.15818(9) 0.36085(7) 0.05258(7) 0.0279(2) Uani 1 1 d . . .
N2 N 0.3950(3) 0.4215(2) 0.1734(2) 0.0266(7) Uani 1 1 d . . .
C3 C 0.5506(4) 0.5670(3) 0.2630(3) 0.0299(8) Uani 1 1 d . . .
C4 C 0.2332(4) 0.2932(3) 0.0582(3) 0.0303(8) Uani 1 1 d . . .
C5 C 0.5159(4) 0.4713(3) 0.2145(3) 0.0301(8) Uani 1 1 d . . .
C6 C 0.6032(4) 0.4334(3) 0.2041(3) 0.0368(10) Uani 1 1 d . . .
H1 H 0.6870 0.4682 0.2329 0.044 Uiso 1 1 calc R . .
C7 C 0.5674(4) 0.3449(3) 0.1517(3) 0.0376(10) Uani 1 1 d . . .
H2 H 0.6256 0.3178 0.1475 0.045 Uiso 1 1 calc R . .
C8 C 0.4453(4) 0.2966(3) 0.1057(3) 0.0348(9) Uani 1 1 d . . .
H3 H 0.4194 0.2364 0.0678 0.042 Uiso 1 1 calc R . .
C9 C 0.3607(4) 0.3369(3) 0.1154(3) 0.0301(8) Uani 1 1 d . . .
C10 C 0.6760(4) 0.6188(3) 0.3238(3) 0.0328(9) Uani 1 1 d . . .
C11 C 0.7466(4) 0.6977(3) 0.3283(3) 0.0371(10) Uani 1 1 d . . .
H4 H 0.7156 0.7195 0.2907 0.045 Uiso 1 1 calc R . .
C12 C 0.8630(4) 0.7449(3) 0.3880(3) 0.0488(13) Uani 1 1 d . . .
H5 H 0.9099 0.7994 0.3915 0.059 Uiso 1 1 calc R . .
C13 C 0.9110(4) 0.7138(4) 0.4417(3) 0.0529(14) Uani 1 1 d . . .
H6 H 0.9908 0.7461 0.4814 0.063 Uiso 1 1 calc R . .
C14 C 0.8423(5) 0.6351(4) 0.4374(3) 0.0504(13) Uani 1 1 d . . .
H7 H 0.8752 0.6131 0.4742 0.060 Uiso 1 1 calc R . .
C15 C 0.7257(4) 0.5882(3) 0.3799(3) 0.0415(11) Uani 1 1 d . . .
H8 H 0.6788 0.5346 0.3782 0.050 Uiso 1 1 calc R . .
C16 C 0.1888(4) 0.1963(3) 0.0088(3) 0.0347(9) Uani 1 1 d . . .
C17 C 0.1902(4) 0.1449(3) 0.0525(3) 0.0386(10) Uani 1 1 d . . .
H9 H 0.2202 0.1722 0.1129 0.046 Uiso 1 1 calc R . .
C18 C 0.1483(5) 0.0544(3) 0.0086(4) 0.0477(12) Uani 1 1 d . . .
H10 H 0.1473 0.0199 0.0390 0.057 Uiso 1 1 calc R . .
C19 C 0.1078(5) 0.0143(3) -0.0795(4) 0.0540(14) Uani 1 1 d . . .
H11 H 0.0806 -0.0476 -0.1095 0.065 Uiso 1 1 calc R . .
C20 C 0.1072(5) 0.0643(3) -0.1237(4) 0.0498(13) Uani 1 1 d . . .
H12 H 0.0789 0.0366 -0.1841 0.060 Uiso 1 1 calc R . .
C21 C 0.1477(4) 0.1553(3) -0.0803(3) 0.0404(11) Uani 1 1 d . . .
H13 H 0.1474 0.1893 -0.1111 0.048 Uiso 1 1 calc R . .
C22 C 0.4989(4) 0.7219(3) 0.2853(3) 0.0279(8) Uani 1 1 d . . .
C23 C 0.5230(4) 0.7599(3) 0.2289(3) 0.0307(8) Uani 1 1 d . . .
C24 C 0.6086(4) 0.8445(3) 0.2643(3) 0.0366(10) Uani 1 1 d . . .
H14 H 0.6295 0.8691 0.2273 0.044 Uiso 1 1 calc R . .
C25 C 0.6651(4) 0.8950(3) 0.3520(3) 0.0374(10) Uani 1 1 d . A .
C26 C 0.6231(4) 0.8609(3) 0.4041(3) 0.0368(10) Uani 1 1 d . . .
H15 H 0.6526 0.8971 0.4637 0.044 Uiso 1 1 calc R . .
C27 C 0.5391(4) 0.7756(3) 0.3734(3) 0.0330(9) Uani 1 1 d . B .
C28 C 0.4553(4) 0.7131(3) 0.1307(3) 0.0368(10) Uani 1 1 d . . .
C29 C 0.3173(4) 0.6779(3) 0.1138(3) 0.0402(10) Uani 1 1 d . . .
H23 H 0.2932 0.7255 0.1454 0.060 Uiso 1 1 calc R . .
H24 H 0.2965 0.6316 0.1324 0.060 Uiso 1 1 calc R . .
H25 H 0.2744 0.6541 0.0529 0.060 Uiso 1 1 calc R . .
C30 C 0.4952(5) 0.6396(4) 0.0817(3) 0.0518(13) Uani 1 1 d . . .
H26 H 0.5832 0.6630 0.0931 0.078 Uiso 1 1 calc R . .
H27 H 0.4530 0.6158 0.0206 0.078 Uiso 1 1 calc R . .
H28 H 0.4750 0.5930 0.0999 0.078 Uiso 1 1 calc R . .
C31 C 0.4768(5) 0.7791(4) 0.0919(3) 0.0480(12) Uani 1 1 d . . .
H29 H 0.4524 0.8274 0.1215 0.072 Uiso 1 1 calc R . .
H30 H 0.4284 0.7495 0.0315 0.072 Uiso 1 1 calc R . .
H31 H 0.5631 0.8020 0.0982 0.072 Uiso 1 1 calc R . .
C32 C 0.7631(5) 0.9871(3) 0.3879(4) 0.0535(14) Uani 1 1 d . . .
C33 C 0.8836(15) 0.9725(11) 0.3759(12) 0.085(5) Uiso 0.536(16) 1 d P A 1
H32 H 0.8689 0.9368 0.3156 0.128 Uiso 0.536(16) 1 calc PR A 1
H33 H 0.9080 0.9425 0.4091 0.128 Uiso 0.536(16) 1 calc PR A 1
H34 H 0.9485 1.0293 0.3955 0.128 Uiso 0.536(16) 1 calc PR A 1
C34 C 0.7382(14) 1.0329(10) 0.3310(10) 0.079(5) Uiso 0.536(16) 1 d P A 1
H35 H 0.7259 0.9942 0.2720 0.119 Uiso 0.536(16) 1 calc PR A 1
H36 H 0.8077 1.0873 0.3505 0.119 Uiso 0.536(16) 1 calc PR A 1
H37 H 0.6651 1.0464 0.3342 0.119 Uiso 0.536(16) 1 calc PR A 1
C35 C 0.7857(16) 1.0441(11) 0.4788(10) 0.084(5) Uiso 0.536(16) 1 d P A 1
H38 H 0.8490 1.1010 0.4965 0.127 Uiso 0.536(16) 1 calc PR A 1
H39 H 0.8124 1.0164 0.5140 0.127 Uiso 0.536(16) 1 calc PR A 1
H40 H 0.7106 1.0523 0.4859 0.127 Uiso 0.536(16) 1 calc PR A 1
C36 C 0.8528(19) 0.9858(13) 0.3422(14) 0.089(6) Uiso 0.464(16) 1 d P A 2
H41 H 0.9142 1.0448 0.3658 0.133 Uiso 0.464(16) 1 calc PR A 2
H42 H 0.8114 0.9662 0.2817 0.133 Uiso 0.464(16) 1 calc PR A 2
H43 H 0.8922 0.9457 0.3489 0.133 Uiso 0.464(16) 1 calc PR A 2
C37 C 0.7035(18) 1.0505(13) 0.3802(14) 0.094(7) Uiso 0.464(16) 1 d P A 2
H44 H 0.6444 1.0507 0.4107 0.141 Uiso 0.464(16) 1 calc PR A 2
H45 H 0.6619 1.0324 0.3200 0.141 Uiso 0.464(16) 1 calc PR A 2
H46 H 0.7656 1.1094 0.4048 0.141 Uiso 0.464(16) 1 calc PR A 2
C38 C 0.8382(17) 1.0156(12) 0.4815(11) 0.081(5) Uiso 0.464(16) 1 d P A 2
H47 H 0.7852 1.0206 0.5166 0.121 Uiso 0.464(16) 1 calc PR A 2
H48 H 0.9040 1.0724 0.5028 0.121 Uiso 0.464(16) 1 calc PR A 2
H49 H 0.8727 0.9719 0.4840 0.121 Uiso 0.464(16) 1 calc PR A 2
C39 C 0.4920(6) 0.7517(3) 0.4396(3) 0.0509(14) Uani 1 1 d . . .
C40 C 0.6115(9) 0.7558(6) 0.5052(6) 0.057(3) Uiso 0.628(8) 1 d P B 1
H50 H 0.6765 0.8131 0.5275 0.085 Uiso 0.628(8) 1 calc PR B 1
H51 H 0.6394 0.7098 0.4750 0.085 Uiso 0.628(8) 1 calc PR B 1
H52 H 0.5903 0.7468 0.5523 0.085 Uiso 0.628(8) 1 calc PR B 1
C41 C 0.4583(8) 0.8260(5) 0.4927(6) 0.044(2) Uiso 0.628(8) 1 d P B 1
H53 H 0.5251 0.8819 0.5125 0.067 Uiso 0.628(8) 1 calc PR B 1
H54 H 0.4435 0.8178 0.5417 0.067 Uiso 0.628(8) 1 calc PR B 1
H55 H 0.3847 0.8261 0.4579 0.067 Uiso 0.628(8) 1 calc PR B 1
C42 C 0.3979(9) 0.6680(6) 0.4087(6) 0.056(2) Uiso 0.628(8) 1 d P B 1
H56 H 0.4234 0.6222 0.3751 0.084 Uiso 0.628(8) 1 calc PR B 1
H57 H 0.3236 0.6663 0.3729 0.084 Uiso 0.628(8) 1 calc PR B 1
H58 H 0.3823 0.6581 0.4568 0.084 Uiso 0.628(8) 1 calc PR B 1
C43 C 0.4896(16) 0.6664(11) 0.4426(11) 0.058(4) Uiso 0.372(8) 1 d P B 2
H59 H 0.4774 0.6230 0.3856 0.087 Uiso 0.372(8) 1 calc PR B 2
H60 H 0.4229 0.6450 0.4622 0.087 Uiso 0.372(8) 1 calc PR B 2
H61 H 0.5669 0.6763 0.4818 0.087 Uiso 0.372(8) 1 calc PR B 2
C44 C 0.5120(16) 0.8198(11) 0.5222(11) 0.056(4) Uiso 0.372(8) 1 d P B 2
H62 H 0.5138 0.8735 0.5171 0.084 Uiso 0.372(8) 1 calc PR B 2
H63 H 0.5897 0.8308 0.5618 0.084 Uiso 0.372(8) 1 calc PR B 2
H64 H 0.4460 0.8011 0.5436 0.084 Uiso 0.372(8) 1 calc PR B 2
C45 C 0.3331(14) 0.7205(11) 0.3937(10) 0.057(4) Uiso 0.372(8) 1 d P B 2
H65 H 0.3052 0.6733 0.3360 0.085 Uiso 0.372(8) 1 calc PR B 2
H66 H 0.3156 0.7709 0.3914 0.085 Uiso 0.372(8) 1 calc PR B 2
H67 H 0.2909 0.7001 0.4283 0.085 Uiso 0.372(8) 1 calc PR B 2
C46 C 0.0092(4) 0.2903(3) -0.0292(3) 0.0275(8) Uani 1 1 d . . .
C47 C -0.0057(4) 0.2859(3) -0.1127(3) 0.0305(9) Uani 1 1 d . . .
C48 C -0.0956(4) 0.2119(3) -0.1797(3) 0.0368(10) Uani 1 1 d . . .
H16 H -0.1051 0.2068 -0.2356 0.044 Uiso 1 1 calc R . .
C49 C -0.1726(4) 0.1449(3) -0.1700(3) 0.0362(10) Uani 1 1 d . C .
C50 C -0.1691(4) 0.1586(3) -0.0878(3) 0.0345(9) Uani 1 1 d . . .
H17 H -0.2279 0.1167 -0.0800 0.041 Uiso 1 1 calc R . .
C51 C -0.0819(4) 0.2321(3) -0.0155(3) 0.0302(8) Uani 1 1 d . . .
C52 C -0.0983(4) 0.2514(3) 0.0725(3) 0.0313(9) Uani 1 1 d . . .
C53 C 0.0021(4) 0.2473(3) 0.1377(3) 0.0389(10) Uani 1 1 d . . .
H68 H 0.0814 0.2877 0.1450 0.058 Uiso 1 1 calc R . .
H69 H 0.0018 0.1876 0.1170 0.058 Uiso 1 1 calc R . .
H70 H -0.0129 0.2641 0.1923 0.058 Uiso 1 1 calc R . .
C54 C -0.1050(4) 0.3427(3) 0.1089(3) 0.0348(9) Uani 1 1 d . . .
H71 H -0.0299 0.3862 0.1145 0.052 Uiso 1 1 calc R . .
H72 H -0.1151 0.3566 0.1649 0.052 Uiso 1 1 calc R . .
H73 H -0.1744 0.3437 0.0706 0.052 Uiso 1 1 calc R . .
C55 C -0.2184(4) 0.1864(3) 0.0651(3) 0.0421(11) Uani 1 1 d . . .
H74 H -0.2177 0.1270 0.0421 0.063 Uiso 1 1 calc R . .
H75 H -0.2865 0.1890 0.0271 0.063 Uiso 1 1 calc R . .
H76 H -0.2275 0.2018 0.1215 0.063 Uiso 1 1 calc R . .
C56 C -0.2621(5) 0.0610(3) -0.2494(3) 0.0471(12) Uani 1 1 d . . .
C57 C -0.1919(9) 0.0137(7) -0.2940(7) 0.046(3) Uiso 0.61(3) 1 d P C 1
H77 H -0.1345 0.0527 -0.3082 0.069 Uiso 0.61(3) 1 calc PR C 1
H78 H -0.2478 -0.0376 -0.3463 0.069 Uiso 0.61(3) 1 calc PR C 1
H79 H -0.1470 -0.0053 -0.2569 0.069 Uiso 0.61(3) 1 calc PR C 1
C58 C -0.3600(15) 0.0747(11) -0.2937(11) 0.043(4) Uiso 0.39(3) 1 d P C 2
H80 H -0.4135 0.0199 -0.3434 0.065 Uiso 0.39(3) 1 calc PR C 2
H81 H -0.3284 0.1195 -0.3123 0.065 Uiso 0.39(3) 1 calc PR C 2
H82 H -0.4059 0.0943 -0.2560 0.065 Uiso 0.39(3) 1 calc PR C 2
C59 C -0.3151(17) -0.0147(11) -0.2228(10) 0.047(4) Uiso 0.39(3) 1 d P C 2
H83 H -0.2478 -0.0244 -0.1918 0.03(3) Uiso 0.39(3) 1 calc PR C 2
H84 H -0.3667 -0.0688 -0.2739 0.045 Uiso 0.39(3) 1 calc PR C 2
H85 H -0.3634 0.0027 -0.1862 0.045 Uiso 0.39(3) 1 calc PR C 2
C60 C -0.1843(13) 0.0293(11) -0.3109(11) 0.039(4) Uiso 0.39(3) 1 d P C 2
H86 H -0.1181 0.0184 -0.2803 0.059 Uiso 0.39(3) 1 calc PR C 2
H87 H -0.1504 0.0750 -0.3279 0.059 Uiso 0.39(3) 1 calc PR C 2
H88 H -0.2376 -0.0246 -0.3617 0.059 Uiso 0.39(3) 1 calc PR C 2
C61 C -0.3384(9) 0.0908(7) -0.3114(7) 0.044(2) Uiso 0.61(3) 1 d P C 1
H89 H -0.3855 0.1213 -0.2823 0.066 Uiso 0.61(3) 1 calc PR C 1
H90 H -0.3937 0.0390 -0.3634 0.066 Uiso 0.61(3) 1 calc PR C 1
H91 H -0.2821 0.1301 -0.3260 0.066 Uiso 0.61(3) 1 calc PR C 1
C62 C -0.3511(12) 0.0024(8) -0.2292(7) 0.055(3) Uiso 0.61(3) 1 d P C 1
H92 H -0.3967 0.0342 -0.1998 0.082 Uiso 0.61(3) 1 calc PR C 1
H93 H -0.3080 -0.0178 -0.1925 0.082 Uiso 0.61(3) 1 calc PR C 1
H94 H -0.4074 -0.0481 -0.2819 0.082 Uiso 0.61(3) 1 calc PR C 1
C63 C 0.0683(4) 0.3595(3) -0.1311(3) 0.0377(10) Uani 1 1 d . . .
C64 C 0.1975(5) 0.3617(4) -0.1256(4) 0.0511(13) Uani 1 1 d . . .
H95 H 0.1937 0.3046 -0.1648 0.077 Uiso 1 1 calc R . .
H96 H 0.2425 0.3753 -0.0674 0.077 Uiso 1 1 calc R . .
H97 H 0.2389 0.4068 -0.1411 0.077 Uiso 1 1 calc R . .
C65 C 0.0717(6) 0.4484(3) -0.0702(4) 0.0510(13) Uani 1 1 d . . .
H98 H -0.0115 0.4460 -0.0747 0.077 Uiso 1 1 calc R . .
H99 H 0.1129 0.4939 -0.0853 0.077 Uiso 1 1 calc R . .
H100 H 0.1159 0.4622 -0.0117 0.077 Uiso 1 1 calc R . .
C66 C 0.0061(5) 0.3477(4) -0.2210(3) 0.0539(14) Uani 1 1 d . . .
H101 H -0.0769 0.3461 -0.2267 0.081 Uiso 1 1 calc R . .
H102 H 0.0038 0.2927 -0.2635 0.081 Uiso 1 1 calc R . .
H103 H 0.0521 0.3967 -0.2299 0.081 Uiso 1 1 calc R . .
Sb1 Sb 0.21156(3) -0.31319(2) -0.36582(2) 0.04480(11) Uani 1 1 d . . .
F1 F 0.2607(4) -0.3994(3) -0.4296(3) 0.0910(14) Uani 1 1 d . . .
F2 F 0.1594(4) -0.2291(3) -0.3030(3) 0.0981(15) Uani 1 1 d . . .
F3 F 0.0507(3) -0.3867(3) -0.4291(2) 0.0662(10) Uani 1 1 d . . .
F4 F 0.3721(4) -0.2411(3) -0.3028(3) 0.1012(16) Uani 1 1 d . . .
F5 F 0.2101(4) -0.2682(3) -0.4457(3) 0.0936(14) Uani 1 1 d . . .
F6 F 0.2055(4) -0.3615(3) -0.2891(3) 0.0940(15) Uani 1 1 d . . .
C71 C 0.2206(7) 0.2676(5) 0.3251(4) 0.0658(18) Uani 1 1 d . . .
C72 C 0.2134(6) 0.3462(4) 0.3697(4) 0.0566(14) Uani 1 1 d . . .
H18 H 0.1395 0.3470 0.3801 0.068 Uiso 1 1 calc R . .
C73 C 0.3085(7) 0.4246(5) 0.4002(5) 0.0705(18) Uani 1 1 d . . .
H19 H 0.2999 0.4776 0.4325 0.085 Uiso 1 1 calc R . .
C74 C 0.4136(7) 0.4269(6) 0.3845(5) 0.081(2) Uani 1 1 d . . .
H20 H 0.4795 0.4812 0.4068 0.097 Uiso 1 1 calc R . .
C75 C 0.4255(7) 0.3512(7) 0.3367(5) 0.083(2) Uani 1 1 d . . .
H21 H 0.4985 0.3533 0.3237 0.099 Uiso 1 1 calc R . .
C76 C 0.3329(9) 0.2720(7) 0.3071(5) 0.090(3) Uani 1 1 d . . .
H22 H 0.3428 0.2196 0.2745 0.108 Uiso 1 1 calc R . .
C77 C 0.1175(4) 0.1842(3) 0.2960(3) 0.129(5) Uani 1 1 d . . .
H107 H 0.1394 0.1350 0.2650 0.194 Uiso 1 1 calc R . .
H108 H 0.0460 0.1837 0.2583 0.194 Uiso 1 1 calc R . .
H109 H 0.0991 0.1789 0.3453 0.194 Uiso 1 1 calc R . .
C68 C 0.4379(4) 0.0497(3) -0.0053(3) 0.092(2) Uiso 1 1 d RD D .
H113 H 0.3926 0.0848 -0.0119 0.110 Uiso 1 1 calc R . .
C67 C 0.4377(4) -0.0131(3) -0.0728(3) 0.102(3) Uiso 1 1 d RD . .
C69 C 0.4912(4) 0.0631(3) 0.0613(3) 0.116(3) Uiso 1 1 d RD . .
C70 C 0.4971(4) 0.1229(3) 0.1237(3) 0.27(12) Uiso 0.25 1 d PRD D 1
H70A H 0.5471 0.1230 0.1742 0.409 Uiso 0.25 1 calc PR E 1
H70B H 0.4153 0.1164 0.1268 0.409 Uiso 0.25 1 calc PR F 1
H70C H 0.5340 0.1781 0.1211 0.409 Uiso 0.25 1 calc PR G 1
H120 H 0.4971 0.1229 0.1237 0.0(3) Uiso 0.75 1 d PR H 2
C70A C 0.3814(4) -0.0405(3) -0.1481(3) 0.051(6) Uiso 0.25 1 d PRD I 1
H122 H 0.2957 -0.0733 -0.1595 0.077 Uiso 0.25 1 calc PR J 1
H123 H 0.4155 -0.0790 -0.1829 0.077 Uiso 0.25 1 calc PR K 1
H124 H 0.3879 0.0089 -0.1623 0.077 Uiso 0.25 1 calc PR L 1
H121 H 0.3814 -0.0405 -0.1481 0.00(3) Uiso 0.75 1 d PR M 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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 N2 131.57(16) . . ?
N1 Cu1 P1 108.87(12) . . ?
N2 Cu1 P1 81.32(10) . . ?
N1 Cu1 P2 111.17(12) . . ?
N2 Cu1 P2 82.45(10) . . ?
P1 Cu1 P2 137.65(5) . . ?
C1 N1 Cu1 174.8(4) . . ?
N1 C1 C2 178.2(5) . . ?
C1 C2 H110 109.5 . . ?
C1 C2 H111 109.5 . . ?
H110 C2 H111 109.5 . . ?
C1 C2 H112 109.5 . . ?
H110 C2 H112 109.5 . . ?
H111 C2 H112 109.5 . . ?
C3 P1 C22 108.79(19) . . ?
C3 P1 Cu1 102.58(15) . . ?
C22 P1 Cu1 146.15(14) . . ?
C4 P2 C46 105.84(19) . . ?
C4 P2 Cu1 99.83(14) . . ?
C46 P2 Cu1 147.73(14) . . ?
C9 N2 C5 119.5(3) . . ?
C9 N2 Cu1 119.2(3) . . ?
C5 N2 Cu1 120.3(3) . . ?
C5 C3 C10 118.2(4) . . ?
C5 C3 P1 112.9(3) . . ?
C10 C3 P1 128.8(3) . . ?
C9 C4 C16 116.5(4) . . ?
C9 C4 P2 115.5(3) . . ?
C16 C4 P2 127.9(3) . . ?
N2 C5 C6 120.3(4) . . ?
N2 C5 C3 117.8(4) . . ?
C6 C5 C3 121.7(4) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H1 120.0 . . ?
C5 C6 H1 120.0 . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H2 120.5 . . ?
C8 C7 H2 120.5 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H3 120.2 . . ?
C9 C8 H3 120.2 . . ?
N2 C9 C8 121.0(4) . . ?
N2 C9 C4 117.0(4) . . ?
C8 C9 C4 121.8(4) . . ?
C11 C10 C15 118.3(4) . . ?
C11 C10 C3 122.3(4) . . ?
C15 C10 C3 119.4(4) . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H4 120.0 . . ?
C12 C11 H4 120.0 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H5 119.4 . . ?
C11 C12 H5 119.4 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H6 120.3 . . ?
C14 C13 H6 120.3 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H7 119.8 . . ?
C15 C14 H7 119.8 . . ?
C14 C15 C10 120.8(5) . . ?
C14 C15 H8 119.6 . . ?
C10 C15 H8 119.6 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 C4 119.0(4) . . ?
C21 C16 C4 122.1(4) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H9 119.7 . . ?
C16 C17 H9 119.7 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H10 120.0 . . ?
C17 C18 H10 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H11 120.0 . . ?
C18 C19 H11 120.0 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H12 119.8 . . ?
C21 C20 H12 119.8 . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 H13 120.0 . . ?
C16 C21 H13 120.0 . . ?
C27 C22 C23 119.7(4) . . ?
C27 C22 P1 124.5(3) . . ?
C23 C22 P1 115.1(3) . . ?
C24 C23 C22 117.7(4) . . ?
C24 C23 C28 118.5(4) . . ?
C22 C23 C28 123.7(4) . . ?
C23 C24 C25 122.8(4) . . ?
C23 C24 H14 118.6 . . ?
C25 C24 H14 118.6 . . ?
C26 C25 C24 116.9(4) . . ?
C26 C25 C32 122.1(4) . . ?
C24 C25 C32 120.8(5) . . ?
C25 C26 C27 123.3(4) . . ?
C25 C26 H15 118.3 . . ?
C27 C26 H15 118.4 . . ?
C26 C27 C22 117.7(4) . . ?
C26 C27 C39 116.2(4) . . ?
C22 C27 C39 126.0(4) . . ?
C30 C28 C29 110.5(4) . . ?
C30 C28 C31 106.6(4) . . ?
C29 C28 C31 105.3(4) . . ?
C30 C28 C23 114.0(4) . . ?
C29 C28 C23 109.3(4) . . ?
C31 C28 C23 110.8(4) . . ?
C28 C29 H23 109.5 . . ?
C28 C29 H24 109.5 . . ?
H23 C29 H24 109.5 . . ?
C28 C29 H25 109.5 . . ?
H23 C29 H25 109.5 . . ?
H24 C29 H25 109.5 . . ?
C28 C30 H26 109.5 . . ?
C28 C30 H27 109.5 . . ?
H26 C30 H27 109.5 . . ?
C28 C30 H28 109.5 . . ?
H26 C30 H28 109.5 . . ?
H27 C30 H28 109.5 . . ?
C28 C31 H29 109.5 . . ?
C28 C31 H30 109.5 . . ?
H29 C31 H30 109.5 . . ?
C28 C31 H31 109.5 . . ?
H29 C31 H31 109.5 . . ?
H30 C31 H31 109.5 . . ?
C36 C32 C35 127.2(11) . . ?
C36 C32 C37 110.3(12) . . ?
C35 C32 C37 78.6(10) . . ?
C36 C32 C25 110.6(9) . . ?
C35 C32 C25 114.8(8) . . ?
C37 C32 C25 109.5(9) . . ?
C36 C32 C34 73.4(10) . . ?
C35 C32 C34 111.7(9) . . ?
C37 C32 C34 39.4(8) . . ?
C25 C32 C34 111.3(7) . . ?
C36 C32 C38 104.6(11) . . ?
C35 C32 C38 34.8(8) . . ?
C37 C32 C38 112.1(11) . . ?
C25 C32 C38 109.7(8) . . ?
C34 C32 C38 136.5(10) . . ?
C36 C32 C33 29.4(9) . . ?
C35 C32 C33 110.0(10) . . ?
C37 C32 C33 135.3(11) . . ?
C25 C32 C33 106.0(7) . . ?
C34 C32 C33 102.1(9) . . ?
C38 C32 C33 79.4(9) . . ?
C32 C33 H32 109.5 . . ?
C32 C33 H33 109.4 . . ?
H32 C33 H33 109.5 . . ?
C32 C33 H34 109.5 . . ?
H32 C33 H34 109.5 . . ?
H33 C33 H34 109.5 . . ?
C32 C34 H35 109.5 . . ?
C32 C34 H36 109.5 . . ?
H35 C34 H36 109.5 . . ?
C32 C34 H37 109.5 . . ?
H35 C34 H37 109.5 . . ?
H36 C34 H37 109.5 . . ?
C32 C35 H38 109.5 . . ?
C32 C35 H39 109.5 . . ?
H38 C35 H39 109.5 . . ?
C32 C35 H40 109.4 . . ?
H38 C35 H40 109.5 . . ?
H39 C35 H40 109.5 . . ?
C32 C36 H41 109.5 . . ?
C32 C36 H42 109.4 . . ?
H41 C36 H42 109.5 . . ?
C32 C36 H43 109.5 . . ?
H41 C36 H43 109.5 . . ?
H42 C36 H43 109.5 . . ?
C32 C37 H44 109.4 . . ?
C32 C37 H45 109.5 . . ?
H44 C37 H45 109.5 . . ?
C32 C37 H46 109.5 . . ?
H44 C37 H46 109.5 . . ?
H45 C37 H46 109.5 . . ?
C32 C38 H47 109.5 . . ?
C32 C38 H48 109.5 . . ?
H47 C38 H48 109.5 . . ?
C32 C38 H49 109.4 . . ?
H47 C38 H49 109.5 . . ?
H48 C38 H49 109.5 . . ?
C42 C39 C44 119.5(9) . . ?
C42 C39 C43 46.4(7) . . ?
C44 C39 C43 112.6(10) . . ?
C42 C39 C41 112.2(7) . . ?
C44 C39 C41 31.5(7) . . ?
C43 C39 C41 132.6(8) . . ?
C42 C39 C27 117.3(5) . . ?
C44 C39 C27 120.2(8) . . ?
C43 C39 C27 119.2(8) . . ?
C41 C39 C27 108.2(5) . . ?
C42 C39 C40 108.6(6) . . ?
C44 C39 C40 73.5(8) . . ?
C43 C39 C40 63.3(8) . . ?
C41 C39 C40 104.8(6) . . ?
C27 C39 C40 104.8(5) . . ?
C42 C39 C45 51.3(7) . . ?
C44 C39 C45 99.8(10) . . ?
C43 C39 C45 97.5(9) . . ?
C41 C39 C45 73.6(7) . . ?
C27 C39 C45 100.9(6) . . ?
C40 C39 C45 153.2(7) . . ?
C39 C40 H50 109.5 . . ?
C39 C40 H51 109.5 . . ?
H50 C40 H51 109.5 . . ?
C39 C40 H52 109.5 . . ?
H50 C40 H52 109.5 . . ?
H51 C40 H52 109.5 . . ?
C39 C41 H53 109.5 . . ?
C39 C41 H54 109.4 . . ?
H53 C41 H54 109.5 . . ?
C39 C41 H55 109.5 . . ?
H53 C41 H55 109.5 . . ?
H54 C41 H55 109.5 . . ?
C39 C42 H56 109.4 . . ?
C39 C42 H57 109.6 . . ?
H56 C42 H57 109.5 . . ?
C39 C42 H58 109.4 . . ?
H56 C42 H58 109.5 . . ?
H57 C42 H58 109.5 . . ?
C39 C43 H59 109.5 . . ?
C39 C43 H60 109.5 . . ?
H59 C43 H60 109.5 . . ?
C39 C43 H61 109.4 . . ?
H59 C43 H61 109.5 . . ?
H60 C43 H61 109.5 . . ?
C39 C44 H62 109.5 . . ?
C39 C44 H63 109.5 . . ?
H62 C44 H63 109.5 . . ?
C39 C44 H64 109.5 . . ?
H62 C44 H64 109.5 . . ?
H63 C44 H64 109.5 . . ?
C39 C45 H65 109.5 . . ?
C39 C45 H66 109.5 . . ?
H65 C45 H66 109.5 . . ?
C39 C45 H67 109.5 . . ?
H65 C45 H67 109.5 . . ?
H66 C45 H67 109.5 . . ?
C51 C46 C47 120.1(4) . . ?
C51 C46 P2 122.0(3) . . ?
C47 C46 P2 117.2(3) . . ?
C48 C47 C46 116.7(4) . . ?
C48 C47 C63 119.0(4) . . ?
C46 C47 C63 124.2(4) . . ?
C47 C48 C49 123.9(4) . . ?
C47 C48 H16 118.0 . . ?
C49 C48 H16 118.0 . . ?
C48 C49 C50 117.3(4) . . ?
C48 C49 C56 119.8(4) . . ?
C50 C49 C56 122.8(4) . . ?
C49 C50 C51 122.6(4) . . ?
C49 C50 H17 118.7 . . ?
C51 C50 H17 118.7 . . ?
C50 C51 C46 117.2(4) . . ?
C50 C51 C52 119.1(4) . . ?
C46 C51 C52 123.2(3) . . ?
C54 C52 C55 106.9(4) . . ?
C54 C52 C53 109.2(4) . . ?
C55 C52 C53 105.8(4) . . ?
C54 C52 C51 107.9(3) . . ?
C55 C52 C51 111.5(4) . . ?
C53 C52 C51 115.2(4) . . ?
C52 C53 H68 109.5 . . ?
C52 C53 H69 109.5 . . ?
H68 C53 H69 109.5 . . ?
C52 C53 H70 109.5 . . ?
H68 C53 H70 109.5 . . ?
H69 C53 H70 109.5 . . ?
C52 C54 H71 109.5 . . ?
C52 C54 H72 109.4 . . ?
H71 C54 H72 109.5 . . ?
C52 C54 H73 109.5 . . ?
H71 C54 H73 109.5 . . ?
H72 C54 H73 109.5 . . ?
C52 C55 H74 109.5 . . ?
C52 C55 H75 109.5 . . ?
H74 C55 H75 109.5 . . ?
C52 C55 H76 109.5 . . ?
H74 C55 H76 109.5 . . ?
H75 C55 H76 109.5 . . ?
C58 C56 C62 88.1(8) . . ?
C58 C56 C57 122.1(8) . . ?
C62 C56 C57 110.1(7) . . ?
C58 C56 C49 112.8(7) . . ?
C62 C56 C49 113.1(6) . . ?
C57 C56 C49 109.1(5) . . ?
C58 C56 C59 108.9(9) . . ?
C62 C56 C59 22.3(6) . . ?
C57 C56 C59 91.7(8) . . ?
C49 C56 C59 110.1(7) . . ?
C58 C56 C61 19.6(7) . . ?
C62 C56 C61 107.2(6) . . ?
C57 C56 C61 109.5(6) . . ?
C49 C56 C61 107.7(5) . . ?
C59 C56 C61 127.0(8) . . ?
C58 C56 C60 110.1(9) . . ?
C62 C56 C60 124.6(8) . . ?
C57 C56 C60 17.1(6) . . ?
C49 C56 C60 106.9(6) . . ?
C59 C56 C60 108.0(9) . . ?
C61 C56 C60 94.8(7) . . ?
C56 C57 H77 109.5 . . ?
C56 C57 H78 109.5 . . ?
H77 C57 H78 109.5 . . ?
C56 C57 H79 109.5 . . ?
H77 C57 H79 109.5 . . ?
H78 C57 H79 109.5 . . ?
C56 C58 H80 109.4 . . ?
C56 C58 H81 109.5 . . ?
H80 C58 H81 109.5 . . ?
C56 C58 H82 109.5 . . ?
H80 C58 H82 109.5 . . ?
H81 C58 H82 109.5 . . ?
C56 C59 H83 109.5 . . ?
C56 C59 H84 109.4 . . ?
H83 C59 H84 109.5 . . ?
C56 C59 H85 109.5 . . ?
H83 C59 H85 109.5 . . ?
H84 C59 H85 109.5 . . ?
C56 C60 H86 109.5 . . ?
C56 C60 H87 109.5 . . ?
H86 C60 H87 109.5 . . ?
C56 C60 H88 109.5 . . ?
H86 C60 H88 109.5 . . ?
H87 C60 H88 109.5 . . ?
C56 C61 H89 109.5 . . ?
C56 C61 H90 109.5 . . ?
H89 C61 H90 109.5 . . ?
C56 C61 H91 109.5 . . ?
H89 C61 H91 109.5 . . ?
H90 C61 H91 109.5 . . ?
C56 C62 H92 109.5 . . ?
C56 C62 H93 109.5 . . ?
H92 C62 H93 109.5 . . ?
C56 C62 H94 109.5 . . ?
H92 C62 H94 109.5 . . ?
H93 C62 H94 109.5 . . ?
C64 C63 C65 110.5(4) . . ?
C64 C63 C66 107.3(4) . . ?
C65 C63 C66 105.2(4) . . ?
C64 C63 C47 112.5(4) . . ?
C65 C63 C47 110.0(4) . . ?
C66 C63 C47 111.0(4) . . ?
C63 C64 H95 109.5 . . ?
C63 C64 H96 109.5 . . ?
H95 C64 H96 109.5 . . ?
C63 C64 H97 109.5 . . ?
H95 C64 H97 109.5 . . ?
H96 C64 H97 109.5 . . ?
C63 C65 H98 109.5 . . ?
C63 C65 H99 109.5 . . ?
H98 C65 H99 109.5 . . ?
C63 C65 H100 109.5 . . ?
H98 C65 H100 109.5 . . ?
H99 C65 H100 109.5 . . ?
C63 C66 H101 109.5 . . ?
C63 C66 H102 109.5 . . ?
H101 C66 H102 109.5 . . ?
C63 C66 H103 109.5 . . ?
H101 C66 H103 109.5 . . ?
H102 C66 H103 109.5 . . ?
F2 Sb1 F4 90.6(2) . . ?
F2 Sb1 F1 178.8(2) . . ?
F4 Sb1 F1 90.6(2) . . ?
F2 Sb1 F6 90.0(2) . . ?
F4 Sb1 F6 90.2(2) . . ?
F1 Sb1 F6 89.6(2) . . ?
F2 Sb1 F3 89.9(2) . . ?
F4 Sb1 F3 179.3(2) . . ?
F1 Sb1 F3 88.93(19) . . ?
F6 Sb1 F3 89.34(17) . . ?
F2 Sb1 F5 90.0(2) . . ?
F4 Sb1 F5 92.4(2) . . ?
F1 Sb1 F5 90.4(2) . . ?
F6 Sb1 F5 177.3(2) . . ?
F3 Sb1 F5 87.99(18) . . ?
C72 C71 C76 115.4(7) . . ?
C72 C71 C77 121.2(7) . . ?
C76 C71 C77 123.4(7) . . ?
C71 C72 C73 122.9(7) . . ?
C71 C72 H18 118.6 . . ?
C73 C72 H18 118.6 . . ?
C74 C73 C72 120.6(8) . . ?
C74 C73 H19 119.7 . . ?
C72 C73 H19 119.7 . . ?
C73 C74 C75 119.9(8) . . ?
C73 C74 H20 120.1 . . ?
C75 C74 H20 120.1 . . ?
C74 C75 C76 120.6(8) . . ?
C74 C75 H21 119.7 . . ?
C76 C75 H21 119.7 . . ?
C75 C76 C71 120.5(7) . . ?
C75 C76 H22 119.7 . . ?
C71 C76 H22 119.7 . . ?
C71 C77 H107 109.5 . . ?
C71 C77 H108 109.5 . . ?
H107 C77 H108 109.5 . . ?
C71 C77 H109 109.4 . . ?
H107 C77 H109 109.5 . . ?
H108 C77 H109 109.5 . . ?
C69 C68 C67 121.3 . . ?
C69 C68 H113 119.3 . . ?
C67 C68 H113 119.3 . . ?
C70A C67 C68 130.8 . . ?
C70A C67 C69 110.9(4) . 2_655 ?
C68 C67 C69 118.2(4) . 2_655 ?
C70A C67 H121 0.0 . . ?
C68 C67 H121 130.8 . . ?
C69 C67 H121 110.9 2_655 . ?
C68 C69 C70 122.3 . . ?
C68 C69 C67 120.4(4) . 2_655 ?
C70 C69 C67 117.1(4) . 2_655 ?
C68 C69 H120 122.3 . . ?
C70 C69 H120 0.0 . . ?
C67 C69 H120 117.1 2_655 . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70 H120 0.0 . . ?
H70A C70 H120 0.0 . . ?
H70B C70 H120 0.0 . . ?
H70C C70 H120 0.0 . . ?
C67 C70A H122 109.5 . . ?
C67 C70A H123 109.5 . . ?
C67 C70A H124 109.5 . . ?
C67 C70A H121 0.0 . . ?
H122 C70A H121 0.0 . . ?
H123 C70A H121 0.0 . . ?
H124 C70A H121 0.0 . . ?
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 1.928(4) . ?
Cu1 N2 2.059(3) . ?
Cu1 P1 2.2828(12) . ?
Cu1 P2 2.2900(12) . ?
N1 C1 1.138(6) . ?
C1 C2 1.460(7) . ?
C2 H110 0.9800 . ?
C2 H111 0.9800 . ?
C2 H112 0.9800 . ?
P1 C3 1.704(4) . ?
P1 C22 1.824(4) . ?
P2 C4 1.697(4) . ?
P2 C46 1.837(4) . ?
N2 C9 1.361(5) . ?
N2 C5 1.368(5) . ?
C3 C5 1.481(6) . ?
C3 C10 1.485(6) . ?
C4 C9 1.478(6) . ?
C4 C16 1.490(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.386(6) . ?
C6 H1 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H2 0.9500 . ?
C8 C9 1.395(6) . ?
C8 H3 0.9500 . ?
C10 C11 1.390(6) . ?
C10 C15 1.408(7) . ?
C11 C12 1.397(6) . ?
C11 H4 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H5 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H6 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H7 0.9500 . ?
C15 H8 0.9500 . ?
C16 C17 1.395(7) . ?
C16 C21 1.400(6) . ?
C17 C18 1.389(6) . ?
C17 H9 0.9500 . ?
C18 C19 1.385(8) . ?
C18 H10 0.9500 . ?
C19 C20 1.381(8) . ?
C19 H11 0.9500 . ?
C20 C21 1.395(6) . ?
C20 H12 0.9500 . ?
C21 H13 0.9500 . ?
C22 C27 1.408(6) . ?
C22 C23 1.432(6) . ?
C23 C24 1.391(6) . ?
C23 C28 1.565(6) . ?
C24 C25 1.398(7) . ?
C24 H14 0.9500 . ?
C25 C26 1.385(7) . ?
C25 C32 1.541(6) . ?
C26 C27 1.403(6) . ?
C26 H15 0.9500 . ?
C27 C39 1.548(7) . ?
C28 C30 1.536(7) . ?
C28 C29 1.539(6) . ?
C28 C31 1.548(7) . ?
C29 H23 0.9800 . ?
C29 H24 0.9800 . ?
C29 H25 0.9800 . ?
C30 H26 0.9800 . ?
C30 H27 0.9800 . ?
C30 H28 0.9800 . ?
C31 H29 0.9800 . ?
C31 H30 0.9800 . ?
C31 H31 0.9800 . ?
C32 C36 1.48(2) . ?
C32 C35 1.489(16) . ?
C32 C37 1.512(19) . ?
C32 C34 1.543(15) . ?
C32 C38 1.554(18) . ?
C32 C33 1.585(17) . ?
C33 H32 0.9800 . ?
C33 H33 0.9800 . ?
C33 H34 0.9800 . ?
C34 H35 0.9800 . ?
C34 H36 0.9800 . ?
C34 H37 0.9800 . ?
C35 H38 0.9800 . ?
C35 H39 0.9800 . ?
C35 H40 0.9800 . ?
C36 H41 0.9800 . ?
C36 H42 0.9800 . ?
C36 H43 0.9800 . ?
C37 H44 0.9800 . ?
C37 H45 0.9800 . ?
C37 H46 0.9800 . ?
C38 H47 0.9800 . ?
C38 H48 0.9800 . ?
C38 H49 0.9800 . ?
C39 C42 1.430(10) . ?
C39 C44 1.448(16) . ?
C39 C43 1.516(17) . ?
C39 C41 1.522(10) . ?
C39 C40 1.635(11) . ?
C39 C45 1.775(17) . ?
C40 H50 0.9800 . ?
C40 H51 0.9800 . ?
C40 H52 0.9800 . ?
C41 H53 0.9800 . ?
C41 H54 0.9800 . ?
C41 H55 0.9800 . ?
C42 H56 0.9800 . ?
C42 H57 0.9800 . ?
C42 H58 0.9800 . ?
C43 H59 0.9800 . ?
C43 H60 0.9800 . ?
C43 H61 0.9800 . ?
C44 H62 0.9800 . ?
C44 H63 0.9800 . ?
C44 H64 0.9800 . ?
C45 H65 0.9800 . ?
C45 H66 0.9800 . ?
C45 H67 0.9800 . ?
C46 C51 1.420(6) . ?
C46 C47 1.436(6) . ?
C47 C48 1.385(6) . ?
C47 C63 1.550(6) . ?
C48 C49 1.386(7) . ?
C48 H16 0.9500 . ?
C49 C50 1.389(7) . ?
C49 C56 1.547(6) . ?
C50 C51 1.408(5) . ?
C50 H17 0.9500 . ?
C51 C52 1.547(6) . ?
C52 C54 1.535(6) . ?
C52 C55 1.539(6) . ?
C52 C53 1.542(6) . ?
C53 H68 0.9800 . ?
C53 H69 0.9800 . ?
C53 H70 0.9800 . ?
C54 H71 0.9800 . ?
C54 H72 0.9800 . ?
C54 H73 0.9800 . ?
C55 H74 0.9800 . ?
C55 H75 0.9800 . ?
C55 H76 0.9800 . ?
C56 C58 1.414(16) . ?
C56 C62 1.480(11) . ?
C56 C57 1.487(11) . ?
C56 C59 1.596(16) . ?
C56 C61 1.618(12) . ?
C56 C60 1.626(16) . ?
C57 H77 0.9800 . ?
C57 H78 0.9800 . ?
C57 H79 0.9800 . ?
C58 H80 0.9800 . ?
C58 H81 0.9800 . ?
C58 H82 0.9800 . ?
C59 H83 0.9800 . ?
C59 H84 0.9800 . ?
C59 H85 0.9800 . ?
C60 H86 0.9800 . ?
C60 H87 0.9800 . ?
C60 H88 0.9800 . ?
C61 H89 0.9800 . ?
C61 H90 0.9800 . ?
C61 H91 0.9800 . ?
C62 H92 0.9800 . ?
C62 H93 0.9800 . ?
C62 H94 0.9800 . ?
C63 C64 1.532(7) . ?
C63 C65 1.536(7) . ?
C63 C66 1.543(7) . ?
C64 H95 0.9800 . ?
C64 H96 0.9800 . ?
C64 H97 0.9800 . ?
C65 H98 0.9800 . ?
C65 H99 0.9800 . ?
C65 H100 0.9800 . ?
C66 H101 0.9800 . ?
C66 H102 0.9800 . ?
C66 H103 0.9800 . ?
Sb1 F2 1.850(4) . ?
Sb1 F4 1.853(4) . ?
Sb1 F1 1.858(4) . ?
Sb1 F6 1.860(4) . ?
Sb1 F3 1.862(3) . ?
Sb1 F5 1.866(4) . ?
C71 C72 1.363(9) . ?
C71 C76 1.442(11) . ?
C71 C77 1.484(8) . ?
C72 C73 1.375(9) . ?
C72 H18 0.9500 . ?
C73 C74 1.347(10) . ?
C73 H19 0.9500 . ?
C74 C75 1.362(11) . ?
C74 H20 0.9500 . ?
C75 C76 1.373(12) . ?
C75 H21 0.9500 . ?
C76 H22 0.9500 . ?
C77 H107 0.9800 . ?
C77 H108 0.9800 . ?
C77 H109 0.9800 . ?
C68 C69 1.1384 . ?
C68 C67 1.3065 . ?
C68 H113 0.9500 . ?
C67 C70A 1.2239 . ?
C67 C69 1.423(8) 2_655 ?
C67 H121 1.2239 . ?
C69 C70 1.1982 . ?
C69 C67 1.423(8) 2_655 ?
C69 H120 1.1982 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 H120 0.0000 . ?
C70A H122 0.9802 . ?
C70A H123 0.9798 . ?
C70A H124 0.9805 . ?
C70A H121 0.0000 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 88(5) . . . . ?
P1 Cu1 N1 C1 -7(5) . . . . ?
P2 Cu1 N1 C1 -173(5) . . . . ?
Cu1 N1 C1 C2 39(22) . . . . ?
N1 Cu1 P1 C3 113.2(2) . . . . ?
N2 Cu1 P1 C3 -17.85(18) . . . . ?
P2 Cu1 P1 C3 -86.46(16) . . . . ?
N1 Cu1 P1 C22 -44.5(3) . . . . ?
N2 Cu1 P1 C22 -175.5(3) . . . . ?
P2 Cu1 P1 C22 115.8(3) . . . . ?
N1 Cu1 P2 C4 -112.3(2) . . . . ?
N2 Cu1 P2 C4 19.51(18) . . . . ?
P1 Cu1 P2 C4 87.71(17) . . . . ?
N1 Cu1 P2 C46 30.2(3) . . . . ?
N2 Cu1 P2 C46 162.0(3) . . . . ?
P1 Cu1 P2 C46 -129.8(3) . . . . ?
N1 Cu1 N2 C9 96.5(3) . . . . ?
P1 Cu1 N2 C9 -155.9(3) . . . . ?
P2 Cu1 N2 C9 -15.2(3) . . . . ?
N1 Cu1 N2 C5 -95.0(3) . . . . ?
P1 Cu1 N2 C5 12.6(3) . . . . ?
P2 Cu1 N2 C5 153.3(3) . . . . ?
C22 P1 C3 C5 -169.8(3) . . . . ?
Cu1 P1 C3 C5 23.1(3) . . . . ?
C22 P1 C3 C10 7.4(5) . . . . ?
Cu1 P1 C3 C10 -159.6(4) . . . . ?
C46 P2 C4 C9 175.0(3) . . . . ?
Cu1 P2 C4 C9 -24.7(3) . . . . ?
C46 P2 C4 C16 -0.9(5) . . . . ?
Cu1 P2 C4 C16 159.3(4) . . . . ?
C9 N2 C5 C6 -6.9(6) . . . . ?
Cu1 N2 C5 C6 -175.4(3) . . . . ?
C9 N2 C5 C3 167.5(4) . . . . ?
Cu1 N2 C5 C3 -0.9(5) . . . . ?
C10 C3 C5 N2 165.8(4) . . . . ?
P1 C3 C5 N2 -16.6(5) . . . . ?
C10 C3 C5 C6 -19.8(6) . . . . ?
P1 C3 C5 C6 157.8(4) . . . . ?
N2 C5 C6 C7 0.2(7) . . . . ?
C3 C5 C6 C7 -174.0(4) . . . . ?
C5 C6 C7 C8 4.4(7) . . . . ?
C6 C7 C8 C9 -2.5(7) . . . . ?
C5 N2 C9 C8 9.0(6) . . . . ?
Cu1 N2 C9 C8 177.6(3) . . . . ?
C5 N2 C9 C4 -165.3(4) . . . . ?
Cu1 N2 C9 C4 3.3(5) . . . . ?
C7 C8 C9 N2 -4.3(7) . . . . ?
C7 C8 C9 C4 169.7(4) . . . . ?
C16 C4 C9 N2 -166.8(4) . . . . ?
P2 C4 C9 N2 16.8(5) . . . . ?
C16 C4 C9 C8 19.0(6) . . . . ?
P2 C4 C9 C8 -157.4(4) . . . . ?
C5 C3 C10 C11 134.7(4) . . . . ?
P1 C3 C10 C11 -42.5(6) . . . . ?
C5 C3 C10 C15 -46.0(6) . . . . ?
P1 C3 C10 C15 136.8(4) . . . . ?
C15 C10 C11 C12 -0.8(7) . . . . ?
C3 C10 C11 C12 178.5(4) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C10 1.1(8) . . . . ?
C11 C10 C15 C14 -0.5(7) . . . . ?
C3 C10 C15 C14 -179.8(4) . . . . ?
C9 C4 C16 C17 59.7(6) . . . . ?
P2 C4 C16 C17 -124.4(4) . . . . ?
C9 C4 C16 C21 -119.1(5) . . . . ?
P2 C4 C16 C21 56.8(6) . . . . ?
C21 C16 C17 C18 -1.9(7) . . . . ?
C4 C16 C17 C18 179.3(4) . . . . ?
C16 C17 C18 C19 1.9(8) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 C16 -0.3(8) . . . . ?
C17 C16 C21 C20 1.1(7) . . . . ?
C4 C16 C21 C20 179.9(4) . . . . ?
C3 P1 C22 C27 -67.5(4) . . . . ?
Cu1 P1 C22 C27 89.5(4) . . . . ?
C3 P1 C22 C23 102.7(3) . . . . ?
Cu1 P1 C22 C23 -100.3(3) . . . . ?
C27 C22 C23 C24 14.3(6) . . . . ?
P1 C22 C23 C24 -156.4(3) . . . . ?
C27 C22 C23 C28 -163.2(4) . . . . ?
P1 C22 C23 C28 26.0(5) . . . . ?
C22 C23 C24 C25 -4.2(7) . . . . ?
C28 C23 C24 C25 173.5(4) . . . . ?
C23 C24 C25 C26 -6.7(7) . . . . ?
C23 C24 C25 C32 177.5(5) . . . . ?
C24 C25 C26 C27 8.0(7) . . . . ?
C32 C25 C26 C27 -176.2(5) . . . . ?
C25 C26 C27 C22 1.8(7) . . . . ?
C25 C26 C27 C39 -173.8(5) . . . . ?
C23 C22 C27 C26 -13.1(6) . . . . ?
P1 C22 C27 C26 156.7(4) . . . . ?
C23 C22 C27 C39 161.9(5) . . . . ?
P1 C22 C27 C39 -28.2(7) . . . . ?
C24 C23 C28 C30 107.8(5) . . . . ?
C22 C23 C28 C30 -74.7(6) . . . . ?
C24 C23 C28 C29 -128.1(4) . . . . ?
C22 C23 C28 C29 49.4(6) . . . . ?
C24 C23 C28 C31 -12.5(6) . . . . ?
C22 C23 C28 C31 165.1(4) . . . . ?
C26 C25 C32 C36 137.3(11) . . . . ?
C24 C25 C32 C36 -47.1(12) . . . . ?
C26 C25 C32 C35 -14.9(11) . . . . ?
C24 C25 C32 C35 160.7(9) . . . . ?
C26 C25 C32 C37 -101.0(11) . . . . ?
C24 C25 C32 C37 74.6(11) . . . . ?
C26 C25 C32 C34 -143.0(8) . . . . ?
C24 C25 C32 C34 32.5(10) . . . . ?
C26 C25 C32 C38 22.4(11) . . . . ?
C24 C25 C32 C38 -162.0(9) . . . . ?
C26 C25 C32 C33 106.7(9) . . . . ?
C24 C25 C32 C33 -77.7(9) . . . . ?
C26 C27 C39 C42 174.2(6) . . . . ?
C22 C27 C39 C42 -0.9(9) . . . . ?
C26 C27 C39 C44 14.0(11) . . . . ?
C22 C27 C39 C44 -161.1(10) . . . . ?
C26 C27 C39 C43 -132.6(9) . . . . ?
C22 C27 C39 C43 52.3(10) . . . . ?
C26 C27 C39 C41 46.1(7) . . . . ?
C22 C27 C39 C41 -129.0(6) . . . . ?
C26 C27 C39 C40 -65.3(6) . . . . ?
C22 C27 C39 C40 119.6(6) . . . . ?
C26 C27 C39 C45 122.3(7) . . . . ?
C22 C27 C39 C45 -52.8(8) . . . . ?
C4 P2 C46 C51 71.6(4) . . . . ?
Cu1 P2 C46 C51 -69.9(4) . . . . ?
C4 P2 C46 C47 -99.0(3) . . . . ?
Cu1 P2 C46 C47 119.6(3) . . . . ?
C51 C46 C47 C48 -14.3(6) . . . . ?
P2 C46 C47 C48 156.4(3) . . . . ?
C51 C46 C47 C63 163.2(4) . . . . ?
P2 C46 C47 C63 -26.0(5) . . . . ?
C46 C47 C48 C49 2.2(6) . . . . ?
C63 C47 C48 C49 -175.5(4) . . . . ?
C47 C48 C49 C50 8.7(7) . . . . ?
C47 C48 C49 C56 -174.3(4) . . . . ?
C48 C49 C50 C51 -7.7(7) . . . . ?
C56 C49 C50 C51 175.4(4) . . . . ?
C49 C50 C51 C46 -4.0(6) . . . . ?
C49 C50 C51 C52 168.8(4) . . . . ?
C47 C46 C51 C50 15.2(6) . . . . ?
P2 C46 C51 C50 -155.1(3) . . . . ?
C47 C46 C51 C52 -157.3(4) . . . . ?
P2 C46 C51 C52 32.4(6) . . . . ?
C50 C51 C52 C54 -120.9(4) . . . . ?
C46 C51 C52 C54 51.5(5) . . . . ?
C50 C51 C52 C55 -3.7(6) . . . . ?
C46 C51 C52 C55 168.6(4) . . . . ?
C50 C51 C52 C53 116.8(4) . . . . ?
C46 C51 C52 C53 -70.8(5) . . . . ?
C48 C49 C56 C58 -72.6(11) . . . . ?
C50 C49 C56 C58 104.3(11) . . . . ?
C48 C49 C56 C62 -170.7(8) . . . . ?
C50 C49 C56 C62 6.1(9) . . . . ?
C48 C49 C56 C57 66.4(8) . . . . ?
C50 C49 C56 C57 -116.8(8) . . . . ?
C48 C49 C56 C59 165.5(9) . . . . ?
C50 C49 C56 C59 -17.6(10) . . . . ?
C48 C49 C56 C61 -52.4(7) . . . . ?
C50 C49 C56 C61 124.5(6) . . . . ?
C48 C49 C56 C60 48.5(9) . . . . ?
C50 C49 C56 C60 -134.7(8) . . . . ?
C48 C47 C63 C64 -105.7(5) . . . . ?
C46 C47 C63 C64 76.8(5) . . . . ?
C48 C47 C63 C65 130.6(4) . . . . ?
C46 C47 C63 C65 -46.9(6) . . . . ?
C48 C47 C63 C66 14.6(6) . . . . ?
C46 C47 C63 C66 -162.9(4) . . . . ?
C76 C71 C72 C73 -3.8(9) . . . . ?
C77 C71 C72 C73 177.8(6) . . . . ?
C71 C72 C73 C74 2.1(10) . . . . ?
C72 C73 C74 C75 1.3(11) . . . . ?
C73 C74 C75 C76 -2.8(11) . . . . ?
C74 C75 C76 C71 0.9(11) . . . . ?
C72 C71 C76 C75 2.3(10) . . . . ?
C77 C71 C76 C75 -179.3(6) . . . . ?
C69 C68 C67 C70A 175.2 . . . . ?
C69 C68 C67 C69 -1.7(4) . . . 2_655 ?
C67 C68 C69 C70 176.4 . . . . ?
C67 C68 C69 C67 1.7(4) . . . 2_655 ?
