#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:55:35 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128892.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_7128892
loop_
_publ_author_name
'Dhara, Debabrata'
'Pal, Pradeep Kumar'
'Dolai, Ramapada'
'Chrysochos, Nicolas'
'Rawat, Hemant'
'Elvers, Benedict J.'
'Krummenacher, Ivo'
'Braunschweig, Holger'
'Schulzke, Carola'
'Chandrasekhar, Vadapalli'
'Priyakumar, U. Deva'
'Jana, Anukul'
_publ_section_title
;
 Synthesis and reactivity of NHC-coordinated phosphinidene oxide.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9546
_journal_page_last               9549
_journal_paper_doi               10.1039/d1cc04421d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C31 H38 N2 O2 P), 2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C63 H78 Cl2 F12 N4 O4 P2 Sb2'
_chemical_formula_weight         1559.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.375(2)
_cell_angle_beta                 91.737(2)
_cell_angle_gamma                108.005(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6743(2)
_cell_length_b                   14.2432(3)
_cell_length_c                   20.3249(7)
_cell_measurement_reflns_used    16269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6500
_cell_measurement_theta_min      2.7610
_cell_volume                     3478.82(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            12154
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.561
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         12154
_refine_ls_number_restraints     876
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1301P)²+5.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9862
_reflns_number_total             12154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04421d2.cif
_cod_data_source_block           AJ1028
_cod_depositor_comments
'Adding full bibliography for 7128887--7128892.cif.'
_cod_database_code               7128892
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.75995(10) 0.19725(8) 0.31867(6) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.66675(10) 0.43407(8) 0.28319(6) 0.0308(3) Uani 1 1 d . . . . .
O1 O 0.6427(3) 0.1946(3) 0.3272(2) 0.0440(8) Uani 1 1 d . . . . .
O2 O 0.8478(3) 0.2971(2) 0.34291(19) 0.0409(8) Uani 1 1 d . . . . .
H2 H 0.816754 0.338880 0.350740 0.061 Uiso 1 1 calc R U . . .
O3 O 0.7760(3) 0.4427(2) 0.31678(18) 0.0391(8) Uani 1 1 d . . . . .
O4 O 0.5739(3) 0.3351(2) 0.29044(18) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.602005 0.292207 0.298769 0.058 Uiso 1 1 calc R U . . .
N1 N 0.8832(4) 0.2025(3) 0.2049(2) 0.0466(11) Uani 1 1 d . . . . .
N2 N 0.7072(4) 0.1697(3) 0.1797(2) 0.0451(11) Uani 1 1 d . . . . .
N3 N 0.5947(4) 0.4073(3) 0.1494(2) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.7734(4) 0.4406(3) 0.1610(2) 0.0401(9) Uani 1 1 d . . . . .
C1 C 0.7831(4) 0.1875(3) 0.2306(2) 0.0375(11) Uani 1 1 d . . . . .
C2 C 0.7603(6) 0.1740(5) 0.1211(3) 0.0567(16) Uani 1 1 d . . . . .
C3 C 0.8698(7) 0.1942(5) 0.1360(3) 0.0618(17) Uani 1 1 d . . . . .
C4 C 0.9910(5) 0.2266(5) 0.2411(3) 0.0593(15) Uani 1 1 d . . . . .
H4A H 1.030042 0.295821 0.239371 0.089 Uiso 1 1 calc R U . . .
H4B H 1.033829 0.188411 0.221335 0.089 Uiso 1 1 calc R U . . .
H4C H 0.979719 0.211343 0.286198 0.089 Uiso 1 1 calc R U . . .
C5 C 0.9653(9) 0.2050(8) 0.0921(4) 0.097(3) Uani 1 1 d . . . . .
H5A H 1.027750 0.259243 0.109470 0.146 Uiso 1 1 calc R U . . .
H5B H 0.944030 0.217469 0.048523 0.146 Uiso 1 1 calc R U . . .
H5C H 0.985186 0.145117 0.090136 0.146 Uiso 1 1 calc R U . . .
C6 C 0.6999(9) 0.1554(7) 0.0562(4) 0.089(3) Uani 1 1 d . . . . .
H6A H 0.660493 0.086075 0.048551 0.134 Uiso 1 1 calc R U . . .
H6B H 0.751719 0.175847 0.022400 0.134 Uiso 1 1 calc R U . . .
H6C H 0.648006 0.192289 0.055391 0.134 Uiso 1 1 calc R U . . .
C7 C 0.5866(5) 0.1492(4) 0.1819(3) 0.0554(16) Uani 1 1 d . . . . .
H7A H 0.562811 0.126837 0.224201 0.083 Uiso 1 1 calc R U . . .
H7B H 0.549816 0.098826 0.147977 0.083 Uiso 1 1 calc R U . . .
H7C H 0.568233 0.208481 0.174796 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7996(4) 0.1018(3) 0.3573(3) 0.0365(10) Uani 1 1 d . . . . .
C9 C 0.7757(4) 0.0072(4) 0.3244(3) 0.0414(11) Uani 1 1 d . . . . .
C10 C 0.8161(5) -0.0631(4) 0.3534(3) 0.0551(15) Uani 1 1 d . . . . .
H10 H 0.803599 -0.125220 0.331691 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8740(6) -0.0407(4) 0.4135(4) 0.0606(17) Uani 1 1 d . . . . .
H11 H 0.902467 -0.087045 0.431371 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8901(5) 0.0475(5) 0.4470(3) 0.0539(15) Uani 1 1 d . . . . .
H12 H 0.926103 0.059191 0.488640 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8544(4) 0.1222(4) 0.4213(3) 0.0407(11) Uani 1 1 d . . . . .
C14 C 0.8681(5) 0.2120(4) 0.4661(2) 0.0425(12) Uani 1 1 d . . . . .
C15 C 0.9717(5) 0.2853(4) 0.4767(3) 0.0495(13) Uani 1 1 d . . . . .
C16 C 0.9819(6) 0.3651(5) 0.5234(3) 0.0572(15) Uani 1 1 d . . . . .
H16 H 1.049326 0.415606 0.528872 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8950(6) 0.3706(5) 0.5613(3) 0.0582(16) Uani 1 1 d . . . . .
C18 C 0.7959(6) 0.2972(6) 0.5513(3) 0.0663(18) Uani 1 1 d . . . . .
H18 H 0.737145 0.300366 0.576645 0.080 Uiso 1 1 calc R U . . .
C19 C 0.7790(5) 0.2168(4) 0.5040(3) 0.0504(13) Uani 1 1 d . . . . .
C20 C 0.6677(6) 0.1365(6) 0.4962(4) 0.0733(19) Uani 1 1 d . . . . .
H20A H 0.627868 0.145009 0.457241 0.110 Uiso 1 1 calc R U . . .
H20B H 0.625565 0.140528 0.534084 0.110 Uiso 1 1 calc R U . . .
H20C H 0.679207 0.072855 0.492260 0.110 Uiso 1 1 calc R U . . .
C21 C 0.9095(9) 0.4543(7) 0.6128(4) 0.091(3) Uani 1 1 d . . . . .
H21A H 0.873692 0.499601 0.597077 0.136 Uiso 1 1 calc R U . . .
H21B H 0.987285 0.488233 0.621603 0.136 Uiso 1 1 calc R U . . .
H21C H 0.876928 0.428500 0.652587 0.136 Uiso 1 1 calc R U . . .
C22 C 1.0700(5) 0.2809(5) 0.4395(4) 0.0666(18) Uani 1 1 d . . . . .
H22A H 1.079477 0.216940 0.442336 0.100 Uiso 1 1 calc R U . . .
H22B H 1.135221 0.330996 0.458251 0.100 Uiso 1 1 calc R U . . .
H22C H 1.058506 0.291996 0.394107 0.100 Uiso 1 1 calc R U . . .
C23 C 0.7006(5) -0.0282(3) 0.2636(3) 0.0428(12) Uani 1 1 d . . . . .
C24 C 0.5852(5) -0.0527(4) 0.2704(3) 0.0506(14) Uani 1 1 d . . . . .
C25 C 0.5155(6) -0.0920(4) 0.2153(4) 0.0639(18) Uani 1 1 d . . . . .
H25 H 0.439041 -0.110741 0.219615 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5563(7) -0.1044(5) 0.1533(4) 0.070(2) Uani 1 1 d . . . . .
C27 C 0.6676(6) -0.0848(4) 0.1490(4) 0.0620(17) Uani 1 1 d . . . . .
H27 H 0.694983 -0.096093 0.108348 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7431(5) -0.0481(4) 0.2035(3) 0.0524(14) Uani 1 1 d . . . . .
C29 C 0.8634(6) -0.0344(5) 0.1956(4) 0.0685(18) Uani 1 1 d . . . . .
H29A H 0.878447 -0.095074 0.203003 0.103 Uiso 1 1 calc R U . . .
H29B H 0.907009 0.017037 0.226911 0.103 Uiso 1 1 calc R U . . .
H29C H 0.882206 -0.016328 0.151648 0.103 Uiso 1 1 calc R U . . .
C30 C 0.4763(8) -0.1425(6) 0.0938(5) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.517040 -0.149016 0.055647 0.138 Uiso 1 1 calc R U . . .
H30B H 0.435881 -0.096795 0.086335 0.138 Uiso 1 1 calc R U . . .
H30C H 0.425138 -0.205878 0.101618 0.138 Uiso 1 1 calc R U . . .
C31 C 0.5357(6) -0.0442(5) 0.3361(4) 0.0605(16) Uani 1 1 d . . . . .
H31A H 0.585128 -0.051634 0.370686 0.091 Uiso 1 1 calc R U . . .
H31B H 0.465511 -0.095064 0.336989 0.091 Uiso 1 1 calc R U . . .
H31C H 0.525051 0.019520 0.342357 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6805(4) 0.4306(3) 0.1944(2) 0.0345(10) Uani 1 1 d . . . . .
C33 C 0.6326(6) 0.4032(4) 0.0872(3) 0.0512(14) Uani 1 1 d . . . . .
C34 C 0.7447(6) 0.4235(5) 0.0948(3) 0.0580(15) Uani 1 1 d . . . . .
C35 C 0.8882(5) 0.4651(5) 0.1886(3) 0.0513(13) Uani 1 1 d . . . . .
H35A H 0.890857 0.485278 0.234696 0.077 Uiso 1 1 calc R U . . .
H35B H 0.935750 0.517973 0.165887 0.077 Uiso 1 1 calc R U . . .
H35C H 0.912841 0.407884 0.183259 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8288(8) 0.4315(8) 0.0443(4) 0.086(2) Uani 1 1 d . . . . .
H36A H 0.868223 0.500006 0.039896 0.130 Uiso 1 1 calc R U . . .
H36B H 0.792356 0.401612 0.002727 0.130 Uiso 1 1 calc R U . . .
H36C H 0.880199 0.398061 0.057724 0.130 Uiso 1 1 calc R U . . .
C37 C 0.5566(7) 0.3782(6) 0.0271(3) 0.073(2) Uani 1 1 d . . . . .
H37A H 0.499110 0.316887 0.031517 0.109 Uiso 1 1 calc R U . . .
H37B H 0.597827 0.371702 -0.010863 0.109 Uiso 1 1 calc R U . . .
H37C H 0.523844 0.429877 0.021714 0.109 Uiso 1 1 calc R U . . .
C38 C 0.4769(5) 0.3870(5) 0.1633(3) 0.0529(14) Uani 1 1 d . . . . .
H38A H 0.444589 0.317987 0.169902 0.079 Uiso 1 1 calc R U . . .
H38B H 0.438363 0.403883 0.126659 0.079 Uiso 1 1 calc R U . . .
H38C H 0.470683 0.425848 0.202339 0.079 Uiso 1 1 calc R U . . .
C39 C 0.6090(4) 0.5316(3) 0.3043(2) 0.0346(10) Uani 1 1 d . . . . .
C40 C 0.5226(4) 0.5153(4) 0.3491(3) 0.0413(11) Uani 1 1 d . . . . .
C41 C 0.4705(6) 0.5876(5) 0.3589(3) 0.0571(15) Uani 1 1 d . . . . .
H41 H 0.412084 0.576793 0.387074 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5033(6) 0.6741(5) 0.3283(4) 0.0634(17) Uani 1 1 d . . . . .
H42 H 0.466302 0.720722 0.335082 0.076 Uiso 1 1 calc R U . . .
C43 C 0.5899(5) 0.6921(4) 0.2879(3) 0.0522(14) Uani 1 1 d . . . . .
H43 H 0.612542 0.752308 0.268617 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6461(4) 0.6233(3) 0.2744(2) 0.0371(11) Uani 1 1 d . . . . .
C45 C 0.7415(4) 0.6526(3) 0.2313(3) 0.0396(11) Uani 1 1 d . . . . .
C46 C 0.8509(5) 0.6833(4) 0.2593(3) 0.0518(14) Uani 1 1 d . . . . .
C47 C 0.9384(6) 0.7165(5) 0.2187(4) 0.0687(19) Uani 1 1 d . . . . .
H47 H 1.010409 0.736740 0.237429 0.082 Uiso 1 1 calc R U . . .
C48 C 0.9236(7) 0.7210(6) 0.1514(5) 0.082(2) Uani 1 1 d . . . . .
C49 C 0.8162(7) 0.6951(5) 0.1255(4) 0.072(2) Uani 1 1 d . . . . .
H49 H 0.804653 0.699998 0.080557 0.086 Uiso 1 1 calc R U . . .
C50 C 0.7237(6) 0.6619(4) 0.1633(3) 0.0520(14) Uani 1 1 d . . . . .
C51 C 0.6102(6) 0.6409(5) 0.1319(4) 0.0671(19) Uani 1 1 d . . . . .
H51A H 0.557526 0.593753 0.156185 0.101 Uiso 1 1 calc R U . . .
H51B H 0.608811 0.614302 0.087242 0.101 Uiso 1 1 calc R U . . .
H51C H 0.591054 0.701061 0.132011 0.101 Uiso 1 1 calc R U . . .
C52 C 1.0192(9) 0.7591(9) 0.1079(7) 0.120(4) Uani 1 1 d . . . . .
H52A H 1.077312 0.810545 0.132011 0.180 Uiso 1 1 calc R U . . .
H52B H 0.994436 0.785187 0.069925 0.180 Uiso 1 1 calc R U . . .
H52C H 1.046963 0.706061 0.093806 0.180 Uiso 1 1 calc R U . . .
C53 C 0.8738(6) 0.6853(5) 0.3326(3) 0.0623(17) Uani 1 1 d . . . . .
H53A H 0.827046 0.716588 0.355529 0.093 Uiso 1 1 calc R U . . .
H53B H 0.950282 0.721776 0.343601 0.093 Uiso 1 1 calc R U . . .
H53C H 0.858633 0.618812 0.345474 0.093 Uiso 1 1 calc R U . . .
C54 C 0.4856(5) 0.4252(4) 0.3878(3) 0.0408(11) Uani 1 1 d . . . . .
C55 C 0.3826(5) 0.3557(5) 0.3724(3) 0.0516(14) Uani 1 1 d . . . . .
C56 C 0.3505(5) 0.2733(5) 0.4098(3) 0.0601(16) Uani 1 1 d . . . . .
H56 H 0.281284 0.226447 0.400303 0.072 Uiso 1 1 calc R U . . .
C57 C 0.4177(6) 0.2588(5) 0.4602(4) 0.0650(17) Uani 1 1 d . . . . .
C58 C 0.5177(6) 0.3310(5) 0.4749(3) 0.0578(15) Uani 1 1 d . . . . .
H58 H 0.562992 0.323109 0.509585 0.069 Uiso 1 1 calc R U . . .
C59 C 0.5536(5) 0.4146(4) 0.4406(3) 0.0465(12) Uani 1 1 d . . . . .
C60 C 0.6622(6) 0.4927(5) 0.4618(3) 0.0603(16) Uani 1 1 d . . . . .
H60A H 0.706663 0.509225 0.424172 0.090 Uiso 1 1 calc R U . . .
H60B H 0.701282 0.467800 0.494185 0.090 Uiso 1 1 calc R U . . .
H60C H 0.647789 0.550769 0.480391 0.090 Uiso 1 1 calc R U . . .
C61 C 0.3796(9) 0.1677(7) 0.4993(6) 0.107(3) Uani 1 1 d . . . . .
H61A H 0.440561 0.142468 0.506986 0.161 Uiso 1 1 calc R U . . .
H61B H 0.320241 0.117925 0.474849 0.161 Uiso 1 1 calc R U . . .
H61C H 0.353896 0.185123 0.540817 0.161 Uiso 1 1 calc R U . . .
C62 C 0.3065(5) 0.3629(6) 0.3165(4) 0.0672(18) Uani 1 1 d . . . . .
H62A H 0.244256 0.379411 0.333747 0.101 Uiso 1 1 calc R U . . .
H62B H 0.280496 0.300561 0.290932 0.101 Uiso 1 1 calc R U . . .
H62C H 0.345824 0.413412 0.288966 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2093(7) 0.8739(8) 0.3215(8) 0.246(6) Uani 0.798(11) 1 d D U P A 1
Cl2 Cl 0.1161(4) 1.0445(6) 0.3297(4) 0.193(3) Uani 0.798(11) 1 d D U P A 1
C63 C 0.192(2) 0.9791(16) 0.2863(11) 0.179(7) Uani 0.798(11) 1 d D U P A 1
H63A H 0.265772 1.024716 0.280590 0.215 Uiso 0.798(11) 1 calc R U P A 1
H63B H 0.156706 0.958364 0.242709 0.215 Uiso 0.798(11) 1 calc R U P A 1
Cl1' Cl 0.340(3) 1.074(3) 0.308(2) 0.232(14) Uani 0.202(11) 1 d D U P A 2
Cl2' Cl 0.194(3) 0.904(2) 0.3515(12) 0.174(9) Uani 0.202(11) 1 d D U P A 2
C63' C 0.197(3) 1.006(4) 0.306(4) 0.160(13) Uani 0.202(11) 1 d D U P A 2
H63C H 0.155278 1.045375 0.327096 0.193 Uiso 0.202(11) 1 calc R U P A 2
H63D H 0.167650 0.985345 0.261528 0.193 Uiso 0.202(11) 1 calc R U P A 2
Sb1 Sb 0.2608(3) 0.0838(3) 0.0924(2) 0.0951(9) Uani 0.718(10) 1 d D U P B 1
F1 F 0.196833 0.023685 0.014624 0.186(5) Uani 0.718(10) 1 d D U P B 1
F2 F 0.1270(8) 0.0604(11) 0.1311(8) 0.167(4) Uani 0.718(10) 1 d D U P B 1
F3 F 0.2700(11) -0.0322(8) 0.1214(8) 0.169(4) Uani 0.718(10) 1 d D U P B 1
F4 F 0.3957(8) 0.1009(14) 0.0555(8) 0.183(5) Uani 0.718(10) 1 d D U P B 1
F5 F 0.2532(14) 0.2014(9) 0.0658(10) 0.204(5) Uani 0.718(10) 1 d D U P B 1
F6 F 0.3352(10) 0.1426(11) 0.1697(7) 0.170(5) Uani 0.718(10) 1 d . U P B 1
Sb1' Sb 0.2478(8) 0.0937(8) 0.0899(5) 0.100(3) Uani 0.282(10) 1 d D . P B 2
F1' F 0.268(3) -0.0077(19) 0.0396(15) 0.189(10) Uani 0.282(10) 1 d D U P B 2
F2' F 0.1154(18) 0.016(2) 0.1146(17) 0.191(12) Uani 0.282(10) 1 d D U P B 2
F3' F 0.315(2) 0.051(3) 0.1616(13) 0.171(9) Uani 0.282(10) 1 d D U P B 2
F4' F 0.3917(15) 0.1700(18) 0.0743(14) 0.144(9) Uani 0.282(10) 1 d D U P B 2
F5' F 0.190(3) 0.135(3) 0.0204(14) 0.203(11) Uani 0.282(10) 1 d D U P B 2
F6' F 0.247(2) 0.1971(17) 0.1457(15) 0.164(9) Uani 0.282(10) 1 d D U P B 2
Sb2 Sb 0.2194(4) 0.5479(4) 0.1627(3) 0.0841(9) Uani 0.573(13) 1 d D U P C 1
F7 F 0.1404(14) 0.4338(13) 0.1999(9) 0.175(6) Uani 0.573(13) 1 d D U P C 1
F8 F 0.3362(13) 0.5579(18) 0.2185(10) 0.185(7) Uani 0.573(13) 1 d D U P C 1
F9 F 0.2748(16) 0.4703(13) 0.1024(9) 0.169(5) Uani 0.573(13) 1 d D U P C 1
F10 F 0.1004(9) 0.5233(16) 0.1014(6) 0.138(5) Uani 0.573(13) 1 d D U P C 1
F11 F 0.1554(16) 0.6158(17) 0.2148(8) 0.188(6) Uani 0.573(13) 1 d D U P C 1
F12 F 0.2964(15) 0.6465(11) 0.1154(8) 0.162(6) Uani 0.573(13) 1 d D U P C 1
Sb2' Sb 0.2215(4) 0.5145(7) 0.1539(3) 0.0818(14) Uani 0.427(13) 1 d D . P C 2
F7' F 0.2071(16) 0.3854(10) 0.1724(9) 0.137(6) Uani 0.427(13) 1 d D U P C 2
F8' F 0.3491(12) 0.5491(15) 0.2054(9) 0.114(5) Uani 0.427(13) 1 d D U P C 2
F9' F 0.3070(13) 0.4972(14) 0.0842(8) 0.132(6) Uani 0.427(13) 1 d D U P C 2
F10' F 0.0973(12) 0.4616(15) 0.0970(8) 0.114(6) Uani 0.427(13) 1 d D U P C 2
F11' F 0.1331(13) 0.519(2) 0.2218(7) 0.152(7) Uani 0.427(13) 1 d D U P C 2
F12' F 0.235(2) 0.6324(14) 0.1240(12) 0.166(8) Uani 0.427(13) 1 d D U P C 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'
Cl Cl 0.1484 0.1585 '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'
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
O1 P1 O2 114.4(2) . . ?
O1 P1 C8 114.9(2) . . ?
O2 P1 C8 106.6(2) . . ?
O1 P1 C1 109.0(2) . . ?
O2 P1 C1 102.7(2) . . ?
C8 P1 C1 108.4(2) . . ?
O3 P2 O4 115.11(19) . . ?
O3 P2 C39 116.0(2) . . ?
O4 P2 C39 106.8(2) . . ?
O3 P2 C32 109.3(2) . . ?
O4 P2 C32 101.4(2) . . ?
C39 P2 C32 106.9(2) . . ?
C1 N1 C3 109.0(5) . . ?
C1 N1 C4 127.1(5) . . ?
C3 N1 C4 123.8(5) . . ?
C1 N2 C2 109.2(5) . . ?
C1 N2 C7 128.4(5) . . ?
C2 N2 C7 122.4(5) . . ?
C32 N3 C33 109.8(5) . . ?
C32 N3 C38 126.3(5) . . ?
C33 N3 C38 123.9(5) . . ?
C32 N4 C34 108.8(5) . . ?
C32 N4 C35 127.5(4) . . ?
C34 N4 C35 123.7(5) . . ?
N1 C1 N2 107.3(5) . . ?
N1 C1 P1 124.9(4) . . ?
N2 C1 P1 127.8(4) . . ?
C3 C2 N2 107.8(5) . . ?
C3 C2 C6 129.6(7) . . ?
N2 C2 C6 122.5(7) . . ?
C2 C3 N1 106.7(6) . . ?
C2 C3 C5 130.7(7) . . ?
N1 C3 C5 122.6(7) . . ?
C9 C8 C13 120.3(4) . . ?
C9 C8 P1 119.9(4) . . ?
C13 C8 P1 119.8(4) . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 C23 116.6(5) . . ?
C8 C9 C23 124.7(4) . . ?
C11 C10 C9 120.5(5) . . ?
C12 C11 C10 120.9(5) . . ?
C11 C12 C13 122.2(5) . . ?
C12 C13 C8 117.3(5) . . ?
C12 C13 C14 116.3(5) . . ?
C8 C13 C14 126.1(4) . . ?
C19 C14 C15 119.9(5) . . ?
C19 C14 C13 118.6(5) . . ?
C15 C14 C13 121.0(5) . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 C22 121.7(5) . . ?
C16 C15 C22 119.7(6) . . ?
C17 C16 C15 122.1(6) . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 C21 120.8(7) . . ?
C16 C17 C21 121.0(7) . . ?
C17 C18 C19 122.7(6) . . ?
C14 C19 C18 118.4(6) . . ?
C14 C19 C20 121.3(6) . . ?
C18 C19 C20 120.2(6) . . ?
C28 C23 C24 120.8(5) . . ?
C28 C23 C9 120.7(5) . . ?
C24 C23 C9 118.1(5) . . ?
C25 C24 C23 118.3(6) . . ?
C25 C24 C31 119.2(6) . . ?
C23 C24 C31 122.3(5) . . ?
C24 C25 C26 122.0(7) . . ?
C27 C26 C25 118.2(6) . . ?
C27 C26 C30 121.9(8) . . ?
C25 C26 C30 119.9(8) . . ?
C26 C27 C28 122.7(7) . . ?
C23 C28 C27 117.7(6) . . ?
C23 C28 C29 123.0(6) . . ?
C27 C28 C29 119.3(6) . . ?
N3 C32 N4 107.1(4) . . ?
N3 C32 P2 124.5(4) . . ?
N4 C32 P2 128.1(4) . . ?
C34 C33 N3 106.5(5) . . ?
C34 C33 C37 131.2(6) . . ?
N3 C33 C37 122.3(6) . . ?
C33 C34 N4 107.7(5) . . ?
C33 C34 C36 130.1(6) . . ?
N4 C34 C36 122.2(7) . . ?
C40 C39 C44 120.0(4) . . ?
C40 C39 P2 119.5(4) . . ?
C44 C39 P2 120.5(4) . . ?
C41 C40 C39 118.4(5) . . ?
C41 C40 C54 118.0(5) . . ?
C39 C40 C54 123.6(4) . . ?
C42 C41 C40 121.6(6) . . ?
C43 C42 C41 120.1(5) . . ?
C42 C43 C44 122.3(5) . . ?
C43 C44 C39 117.5(5) . . ?
C43 C44 C45 117.3(5) . . ?
C39 C44 C45 125.1(4) . . ?
C46 C45 C50 119.3(5) . . ?
C46 C45 C44 119.9(5) . . ?
C50 C45 C44 120.3(5) . . ?
C47 C46 C45 118.9(6) . . ?
C47 C46 C53 119.6(6) . . ?
C45 C46 C53 121.4(6) . . ?
C48 C47 C46 123.0(7) . . ?
C49 C48 C47 117.3(7) . . ?
C49 C48 C52 120.0(9) . . ?
C47 C48 C52 122.5(9) . . ?
C48 C49 C50 123.1(7) . . ?
C49 C50 C45 118.3(6) . . ?
C49 C50 C51 119.5(6) . . ?
C45 C50 C51 122.1(6) . . ?
C55 C54 C59 121.0(5) . . ?
C55 C54 C40 119.4(5) . . ?
C59 C54 C40 119.5(5) . . ?
C54 C55 C56 117.9(6) . . ?
C54 C55 C62 123.4(6) . . ?
C56 C55 C62 118.7(6) . . ?
C57 C56 C55 122.4(6) . . ?
C58 C57 C56 117.6(6) . . ?
C58 C57 C61 121.8(7) . . ?
C56 C57 C61 120.6(7) . . ?
C57 C58 C59 122.9(6) . . ?
C58 C59 C54 118.2(6) . . ?
C58 C59 C60 119.6(6) . . ?
C54 C59 C60 122.2(5) . . ?
Cl2 C63 Cl1 117.4(14) . . ?
Cl2' C63' Cl1' 104(3) . . ?
F1 Sb1 F5 90.0(7) . . ?
F1 Sb1 F3 91.7(6) . . ?
F5 Sb1 F3 178.3(8) . . ?
F1 Sb1 F6 175.7(6) . . ?
F5 Sb1 F6 91.9(8) . . ?
F3 Sb1 F6 86.5(8) . . ?
F1 Sb1 F2 92.9(5) . . ?
F5 Sb1 F2 91.1(7) . . ?
F3 Sb1 F2 88.6(6) . . ?
F6 Sb1 F2 90.9(7) . . ?
F1 Sb1 F4 87.4(5) . . ?
F5 Sb1 F4 92.1(7) . . ?
F3 Sb1 F4 88.1(6) . . ?
F6 Sb1 F4 88.7(7) . . ?
F2 Sb1 F4 176.8(7) . . ?
F5' Sb1' F2' 94.5(12) . . ?
F5' Sb1' F6' 94.9(14) . . ?
F2' Sb1' F6' 93.6(12) . . ?
F5' Sb1' F1' 91.3(13) . . ?
F2' Sb1' F1' 91.4(12) . . ?
F6' Sb1' F1' 171.7(13) . . ?
F5' Sb1' F4' 92.8(12) . . ?
F2' Sb1' F4' 172.7(13) . . ?
F6' Sb1' F4' 85.0(11) . . ?
F1' Sb1' F4' 89.2(11) . . ?
F5' Sb1' F3' 177.5(13) . . ?
F2' Sb1' F3' 87.9(11) . . ?
F6' Sb1' F3' 85.8(13) . . ?
F1' Sb1' F3' 87.8(12) . . ?
F4' Sb1' F3' 84.8(10) . . ?
F11 Sb2 F12 98.7(9) . . ?
F11 Sb2 F8 96.5(9) . . ?
F12 Sb2 F8 93.7(9) . . ?
F11 Sb2 F7 89.3(9) . . ?
F12 Sb2 F7 171.1(10) . . ?
F8 Sb2 F7 89.4(8) . . ?
F11 Sb2 F10 89.3(8) . . ?
F12 Sb2 F10 88.8(7) . . ?
F8 Sb2 F10 173.2(10) . . ?
F7 Sb2 F10 87.2(7) . . ?
F11 Sb2 F9 174.6(9) . . ?
F12 Sb2 F9 82.6(8) . . ?
F8 Sb2 F9 88.6(8) . . ?
F7 Sb2 F9 89.1(9) . . ?
F10 Sb2 F9 85.4(7) . . ?
F12' Sb2' F11' 99.0(11) . . ?
F12' Sb2' F8' 98.2(9) . . ?
F11' Sb2' F8' 94.8(8) . . ?
F12' Sb2' F7' 171.7(10) . . ?
F11' Sb2' F7' 87.6(9) . . ?
F8' Sb2' F7' 86.1(8) . . ?
F12' Sb2' F10' 88.3(9) . . ?
F11' Sb2' F10' 90.3(7) . . ?
F8' Sb2' F10' 170.9(9) . . ?
F7' Sb2' F10' 86.6(7) . . ?
F12' Sb2' F9' 85.9(9) . . ?
F11' Sb2' F9' 174.7(11) . . ?
F8' Sb2' F9' 86.6(8) . . ?
F7' Sb2' F9' 87.4(8) . . ?
F10' Sb2' F9' 87.6(8) . . ?
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
P1 O1 1.490(4) . ?
P1 O2 1.553(4) . ?
P1 C8 1.800(5) . ?
P1 C1 1.826(5) . ?
P2 O3 1.492(4) . ?
P2 O4 1.550(4) . ?
P2 C39 1.796(5) . ?
P2 C32 1.818(5) . ?
N1 C1 1.347(7) . ?
N1 C3 1.398(8) . ?
N1 C4 1.464(8) . ?
N2 C1 1.349(7) . ?
N2 C2 1.380(8) . ?
N2 C7 1.468(8) . ?
N3 C32 1.345(7) . ?
N3 C33 1.370(7) . ?
N3 C38 1.470(7) . ?
N4 C32 1.350(7) . ?
N4 C34 1.372(8) . ?
N4 C35 1.472(7) . ?
C2 C3 1.347(10) . ?
C2 C6 1.473(9) . ?
C3 C5 1.502(11) . ?
C8 C9 1.408(7) . ?
C8 C13 1.426(7) . ?
C9 C10 1.408(7) . ?
C9 C23 1.500(7) . ?
C10 C11 1.374(9) . ?
C11 C12 1.348(9) . ?
C12 C13 1.400(8) . ?
C13 C14 1.487(8) . ?
C14 C19 1.403(8) . ?
C14 C15 1.403(8) . ?
C15 C16 1.408(9) . ?
C15 C22 1.491(10) . ?
C16 C17 1.383(10) . ?
C17 C18 1.363(10) . ?
C17 C21 1.502(10) . ?
C18 C19 1.410(10) . ?
C19 C20 1.513(9) . ?
C23 C28 1.399(9) . ?
C23 C24 1.407(8) . ?
C24 C25 1.381(9) . ?
C24 C31 1.507(10) . ?
C25 C26 1.400(12) . ?
C26 C27 1.358(11) . ?
C26 C30 1.514(10) . ?
C27 C28 1.406(9) . ?
C28 C29 1.491(10) . ?
C33 C34 1.362(10) . ?
C33 C37 1.489(9) . ?
C34 C36 1.485(10) . ?
C39 C40 1.418(7) . ?
C39 C44 1.424(7) . ?
C40 C41 1.393(8) . ?
C40 C54 1.502(7) . ?
C41 C42 1.367(10) . ?
C42 C43 1.361(10) . ?
C43 C44 1.399(8) . ?
C44 C45 1.482(8) . ?
C45 C46 1.409(8) . ?
C45 C50 1.414(8) . ?
C46 C47 1.384(10) . ?
C46 C53 1.506(9) . ?
C47 C48 1.382(13) . ?
C48 C49 1.376(12) . ?
C48 C52 1.504(12) . ?
C49 C50 1.394(10) . ?
C50 C51 1.491(9) . ?
C54 C55 1.386(8) . ?
C54 C59 1.400(8) . ?
C55 C56 1.396(9) . ?
C55 C62 1.497(9) . ?
C56 C57 1.377(10) . ?
C57 C58 1.375(10) . ?
C57 C61 1.519(10) . ?
C58 C59 1.375(9) . ?
C59 C60 1.510(9) . ?
Cl1 C63 1.765(16) . ?
Cl2 C63 1.760(16) . ?
Cl1' C63' 1.76(2) . ?
Cl2' C63' 1.76(2) . ?
Sb1 F1 1.795(3) . ?
Sb1 F5 1.819(11) . ?
Sb1 F3 1.822(10) . ?
Sb1 F6 1.825(12) . ?
Sb1 F2 1.836(9) . ?
Sb1 F4 1.839(10) . ?
Sb1' F5' 1.789(15) . ?
Sb1' F2' 1.808(14) . ?
Sb1' F6' 1.808(16) . ?
Sb1' F1' 1.808(14) . ?
Sb1' F4' 1.859(13) . ?
Sb1' F3' 1.885(15) . ?
Sb2 F11 1.769(12) . ?
Sb2 F12 1.794(11) . ?
Sb2 F8 1.803(10) . ?
Sb2 F7 1.845(10) . ?
Sb2 F10 1.859(9) . ?
Sb2 F9 1.895(12) . ?
Sb2' F12' 1.781(14) . ?
Sb2' F11' 1.813(12) . ?
Sb2' F8' 1.816(11) . ?
Sb2' F7' 1.852(12) . ?
Sb2' F10' 1.855(11) . ?
Sb2' F9' 1.860(12) . ?
