#------------------------------------------------------------------------------
#$Date: 2023-08-31 00:59:29 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132075.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_7132075
loop_
_publ_author_name
'Yin, Meijuan'
'Li, Baihan'
'Yi, Zishuo'
'Zhang, Yuchi'
'Xia, Zhiguo'
'Xu, Yan'
_publ_section_title
;
 Crystal-glass phase transition enabling reversible fluorescence switching
 in zero-dimensional antimony halides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03752E
_journal_year                    2023
_chemical_formula_sum            'C40 H40 Cl5 P2 Sb'
_chemical_formula_weight         881.66
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2gqr43
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-01 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.1310(10)
_cell_angle_beta                 97.0070(10)
_cell_angle_gamma                100.2330(10)
_cell_formula_units_Z            3
_cell_length_a                   10.23120(10)
_cell_length_b                   10.29850(10)
_cell_length_c                   28.7642(4)
_cell_measurement_reflns_used    34890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6260
_cell_measurement_theta_min      2.0460
_cell_volume                     2957.62(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            53935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.838
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.074
_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     658
_refine_ls_number_reflns         17391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+1.5008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14965
_reflns_number_total             17391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03752e2.cif
_cod_data_source_block           CK
_cod_database_code               7132075
_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   0.803
_shelx_estimated_absorpt_t_max   0.838
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
Sb1 Sb 0.63952(2) 0.96494(2) 0.66644(2) 0.01583(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52859(4) 0.75984(4) 0.69146(2) 0.02226(8) Uani 1 1 d . . . . .
Cl2 Cl 0.85792(4) 0.87292(5) 0.68476(2) 0.02914(10) Uani 1 1 d . . . . .
Cl3 Cl 0.60204(4) 0.84313(4) 0.58086(2) 0.02070(8) Uani 1 1 d . . . . .
Cl4 Cl 0.40281(4) 1.02619(4) 0.64564(2) 0.02483(9) Uani 1 1 d . . . . .
Cl5 Cl 0.66540(5) 1.05646(5) 0.75137(2) 0.02822(9) Uani 1 1 d . . . . .
Sb2 Sb 0.000000 0.000000 1.000000 0.02389(4) Uani 1 2 d S . P . .
Cl6 Cl -0.15850(7) 0.12234(8) 1.00614(3) 0.01846(14) Uani 0.5 1 d . . P . .
Cl7 Cl -0.05248(4) -0.03085(4) 0.90904(2) 0.02239(8) Uani 1 1 d . . . . .
Cl8 Cl 0.17159(4) 0.21177(4) 0.98929(2) 0.02134(8) Uani 1 1 d . . . . .
P1 P 0.78726(4) 1.20758(4) 0.50655(2) 0.01399(7) Uani 1 1 d . . . . .
C1 C 0.68126(15) 1.31135(16) 0.52728(5) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.58452(16) 1.25755(17) 0.55551(6) 0.0196(3) Uani 1 1 d . . . . .
H2 H 0.568531 1.165475 0.560499 0.024 Uiso 1 1 calc R U . . .
C3 C 0.51195(17) 1.34024(19) 0.57622(6) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.445414 1.304413 0.595073 0.029 Uiso 1 1 calc R U . . .
C4 C 0.53690(18) 1.47481(19) 0.56928(6) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.488042 1.530861 0.583837 0.031 Uiso 1 1 calc R U . . .
C5 C 0.63251(18) 1.52856(18) 0.54130(6) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.648550 1.620775 0.536573 0.030 Uiso 1 1 calc R U . . .
C6 C 0.70452(17) 1.44676(17) 0.52026(6) 0.0208(3) Uani 1 1 d . . . . .
H6 H 0.769834 1.483099 0.501016 0.025 Uiso 1 1 calc R U . . .
C7 C 0.85441(16) 1.26914(15) 0.45469(5) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.76389(16) 1.29074(16) 0.41626(6) 0.0199(3) Uani 1 1 d . . . . .
H8 H 0.671370 1.283171 0.419167 0.024 Uiso 1 1 calc R U . . .
C9 C 0.81059(18) 1.32332(17) 0.37384(6) 0.0230(3) Uani 1 1 d . . . . .
H9 H 0.749943 1.339296 0.347754 0.028 Uiso 1 1 calc R U . . .
C10 C 0.94544(18) 1.33262(18) 0.36944(6) 0.0244(4) Uani 1 1 d . . . . .
H10 H 0.976744 1.356317 0.340455 0.029 Uiso 1 1 calc R U . . .
C11 C 1.03469(18) 1.30773(18) 0.40684(6) 0.0247(4) Uani 1 1 d . . . . .
H11 H 1.126508 1.312385 0.403318 0.030 Uiso 1 1 calc R U . . .
C12 C 0.98982(16) 1.27587(17) 0.44961(6) 0.0205(3) Uani 1 1 d . . . . .
H12 H 1.050939 1.258688 0.475358 0.025 Uiso 1 1 calc R U . . .
C13 C 0.92173(15) 1.20586(16) 0.55295(5) 0.0155(3) Uani 1 1 d . . . . .
C14 C 1.01808(16) 1.32091(17) 0.56380(6) 0.0200(3) Uani 1 1 d . . . . .
H14 H 1.012401 1.397864 0.546552 0.024 Uiso 1 1 calc R U . . .
C15 C 1.12159(17) 1.32187(18) 0.59977(6) 0.0231(3) Uani 1 1 d . . . . .
H15 H 1.187521 1.399364 0.606914 0.028 Uiso 1 1 calc R U . . .
C16 C 1.12934(17) 1.21019(18) 0.62540(6) 0.0220(3) Uani 1 1 d . . . . .
H16 H 1.201644 1.210783 0.649547 0.026 Uiso 1 1 calc R U . . .
C17 C 1.03184(17) 1.09768(18) 0.61588(6) 0.0215(3) Uani 1 1 d . . . . .
H17 H 1.036346 1.022200 0.634054 0.026 Uiso 1 1 calc R U . . .
C18 C 0.92749(16) 1.09490(16) 0.57982(5) 0.0182(3) Uani 1 1 d . . . . .
H18 H 0.860424 1.017959 0.573483 0.022 Uiso 1 1 calc R U . . .
C19 C 0.69187(16) 1.04499(15) 0.49210(6) 0.0168(3) Uani 1 1 d . . . . .
H19A H 0.658182 1.007392 0.520703 0.020 Uiso 1 1 calc R U . . .
H19B H 0.613360 1.051594 0.469066 0.020 Uiso 1 1 calc R U . . .
C20 C 0.77268(18) 0.95127(17) 0.47174(6) 0.0230(3) Uani 1 1 d . . . . .
H20A H 0.793953 0.980108 0.440831 0.035 Uiso 1 1 calc R U . . .
H20B H 0.719972 0.861558 0.468637 0.035 Uiso 1 1 calc R U . . .
H20C H 0.855908 0.952085 0.492685 0.035 Uiso 1 1 calc R U . . .
P2 P -0.06939(4) 0.64094(4) 0.80191(2) 0.01315(7) Uani 1 1 d . . . . .
C21 C 0.09971(15) 0.72561(15) 0.80078(5) 0.0149(3) Uani 1 1 d . . . . .
C22 C 0.12836(16) 0.78951(17) 0.75951(6) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.059340 0.788802 0.734171 0.023 Uiso 1 1 calc R U . . .
C23 C 0.25792(17) 0.85370(17) 0.75589(6) 0.0226(3) Uani 1 1 d . . . . .
H23 H 0.277655 0.897323 0.728108 0.027 Uiso 1 1 calc R U . . .
C24 C 0.35857(16) 0.85393(17) 0.79301(6) 0.0227(3) Uani 1 1 d . . . . .
H24 H 0.447344 0.897087 0.790408 0.027 Uiso 1 1 calc R U . . .
C25 C 0.33019(16) 0.79165(17) 0.83374(6) 0.0227(3) Uani 1 1 d . . . . .
H25 H 0.399605 0.792627 0.858972 0.027 Uiso 1 1 calc R U . . .
C26 C 0.20060(16) 0.72750(16) 0.83804(6) 0.0186(3) Uani 1 1 d . . . . .
H26 H 0.181306 0.685456 0.866151 0.022 Uiso 1 1 calc R U . . .
C27 C -0.08209(15) 0.54544(15) 0.85349(5) 0.0147(3) Uani 1 1 d . . . . .
C28 C -0.06556(17) 0.61215(17) 0.89711(6) 0.0201(3) Uani 1 1 d . . . . .
H28 H -0.047135 0.705946 0.899214 0.024 Uiso 1 1 calc R U . . .
C29 C -0.07613(18) 0.54088(19) 0.93755(6) 0.0244(4) Uani 1 1 d . . . . .
H29 H -0.066290 0.586033 0.967245 0.029 Uiso 1 1 calc R U . . .
C30 C -0.10108(17) 0.40373(18) 0.93445(6) 0.0239(4) Uani 1 1 d . . . . .
H30 H -0.105928 0.355309 0.962148 0.029 Uiso 1 1 calc R U . . .
C31 C -0.11893(16) 0.33720(17) 0.89118(6) 0.0218(3) Uani 1 1 d . . . . .
H31 H -0.136389 0.243390 0.889306 0.026 Uiso 1 1 calc R U . . .
C32 C -0.11137(15) 0.40740(16) 0.85038(6) 0.0182(3) Uani 1 1 d . . . . .
H32 H -0.126005 0.361789 0.820645 0.022 Uiso 1 1 calc R U . . .
C33 C -0.10868(15) 0.53090(16) 0.75107(5) 0.0165(3) Uani 1 1 d . . . . .
C34 C -0.02275(18) 0.44252(18) 0.74457(6) 0.0241(4) Uani 1 1 d . . . . .
H34 H 0.054855 0.443382 0.766463 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0503(2) 0.3536(2) 0.70630(7) 0.0322(4) Uani 1 1 d . . . . .
H35 H 0.006884 0.292035 0.702331 0.039 Uiso 1 1 calc R U . . .
C36 C -0.1619(2) 0.3552(2) 0.67388(7) 0.0355(5) Uani 1 1 d . . . . .
H36 H -0.181059 0.294530 0.647590 0.043 Uiso 1 1 calc R U . . .
C37 C -0.2452(2) 0.4442(2) 0.67954(6) 0.0338(5) Uani 1 1 d . . . . .
H37 H -0.320467 0.445437 0.656802 0.041 Uiso 1 1 calc R U . . .
C38 C -0.22003(17) 0.53246(18) 0.71829(6) 0.0234(3) Uani 1 1 d . . . . .
H38 H -0.278291 0.592968 0.722251 0.028 Uiso 1 1 calc R U . . .
C39 C -0.17836(15) 0.76044(16) 0.80198(6) 0.0171(3) Uani 1 1 d . . . . .
H39A H -0.135215 0.834114 0.824448 0.021 Uiso 1 1 calc R U . . .
H39B H -0.188197 0.796987 0.770431 0.021 Uiso 1 1 calc R U . . .
C40 C -0.31800(17) 0.7064(2) 0.81487(7) 0.0267(4) Uani 1 1 d . . . . .
H40A H -0.358526 0.627991 0.794827 0.040 Uiso 1 1 calc R U . . .
H40B H -0.374153 0.774027 0.810267 0.040 Uiso 1 1 calc R U . . .
H40C H -0.310702 0.682485 0.847778 0.040 Uiso 1 1 calc R U . . .
P3 P 0.33552(4) 0.27644(4) 0.85981(2) 0.01450(8) Uani 1 1 d . . . . .
C41 C 0.37255(15) 0.33286(15) 0.80329(5) 0.0152(3) Uani 1 1 d . . . . .
C42 C 0.40586(17) 0.25166(16) 0.76876(6) 0.0202(3) Uani 1 1 d . . . . .
H42 H 0.416567 0.163791 0.775245 0.024 Uiso 1 1 calc R U . . .
C43 C 0.42318(18) 0.30089(18) 0.72474(6) 0.0242(4) Uani 1 1 d . . . . .
H43 H 0.448945 0.247368 0.701446 0.029 Uiso 1 1 calc R U . . .
C44 C 0.40311(17) 0.42725(17) 0.71473(6) 0.0215(3) Uani 1 1 d . . . . .
H44 H 0.414404 0.459599 0.684505 0.026 Uiso 1 1 calc R U . . .
C45 C 0.36659(16) 0.50713(16) 0.74850(6) 0.0201(3) Uani 1 1 d . . . . .
H45 H 0.350844 0.593044 0.741212 0.024 Uiso 1 1 calc R U . . .
C46 C 0.35318(16) 0.46086(16) 0.79299(6) 0.0171(3) Uani 1 1 d . . . . .
H46 H 0.330823 0.516178 0.816491 0.021 Uiso 1 1 calc R U . . .
C47 C 0.42782(16) 0.15125(15) 0.88008(5) 0.0176(3) Uani 1 1 d . . . . .
C48 C 0.38131(19) 0.07424(17) 0.91622(6) 0.0246(4) Uani 1 1 d . . . . .
H48 H 0.298370 0.081731 0.926741 0.030 Uiso 1 1 calc R U . . .
C49 C 0.4579(2) -0.01341(18) 0.93657(6) 0.0304(4) Uani 1 1 d . . . . .
H49 H 0.427602 -0.064989 0.961482 0.036 Uiso 1 1 calc R U . . .
C50 C 0.57760(19) -0.02642(18) 0.92101(7) 0.0290(4) Uani 1 1 d . . . . .
H50 H 0.629353 -0.086137 0.935412 0.035 Uiso 1 1 calc R U . . .
C51 C 0.62243(17) 0.04755(18) 0.88439(7) 0.0275(4) Uani 1 1 d . . . . .
H51 H 0.703440 0.036631 0.873098 0.033 Uiso 1 1 calc R U . . .
C52 C 0.54839(16) 0.13780(17) 0.86424(6) 0.0226(3) Uani 1 1 d . . . . .
H52 H 0.580004 0.190203 0.839712 0.027 Uiso 1 1 calc R U . . .
C53 C 0.38167(16) 0.41672(15) 0.90060(5) 0.0171(3) Uani 1 1 d . . . . .
C54 C 0.51768(17) 0.47363(17) 0.90962(6) 0.0216(3) Uani 1 1 d . . . . .
H54 H 0.581751 0.437940 0.894515 0.026 Uiso 1 1 calc R U . . .
C55 C 0.55858(19) 0.58208(18) 0.94062(6) 0.0252(4) Uani 1 1 d . . . . .
H55 H 0.650683 0.621133 0.946667 0.030 Uiso 1 1 calc R U . . .
C56 C 0.46470(19) 0.63356(17) 0.96281(6) 0.0249(4) Uani 1 1 d . . . . .
H56 H 0.492834 0.707413 0.984266 0.030 Uiso 1 1 calc R U . . .
C57 C 0.33024(19) 0.57763(17) 0.95379(6) 0.0249(4) Uani 1 1 d . . . . .
H57 H 0.266481 0.613853 0.968883 0.030 Uiso 1 1 calc R U . . .
C58 C 0.28781(17) 0.46851(16) 0.92270(6) 0.0200(3) Uani 1 1 d . . . . .
H58 H 0.195570 0.429959 0.916683 0.024 Uiso 1 1 calc R U . . .
C59 C 0.15800(16) 0.21654(16) 0.85486(6) 0.0190(3) Uani 1 1 d . . . . .
H59A H 0.134802 0.183607 0.885452 0.023 Uiso 1 1 calc R U . . .
H59B H 0.110412 0.290705 0.847341 0.023 Uiso 1 1 calc R U . . .
C60 C 0.10967(18) 0.10580(19) 0.81717(6) 0.0277(4) Uani 1 1 d . . . . .
H60A H 0.137264 0.135912 0.787148 0.042 Uiso 1 1 calc R U . . .
H60B H 0.011818 0.082159 0.814083 0.042 Uiso 1 1 calc R U . . .
H60C H 0.148983 0.028397 0.826131 0.042 Uiso 1 1 calc R U . . .
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'
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
Cl1 Sb1 Cl5 88.502(15) . . ?
Cl1 Sb1 Cl2 86.227(15) . . ?
Cl5 Sb1 Cl2 89.924(15) . . ?
Cl1 Sb1 Cl4 87.237(14) . . ?
Cl5 Sb1 Cl4 93.512(14) . . ?
Cl2 Sb1 Cl4 172.533(16) . . ?
Cl1 Sb1 Cl3 85.314(14) . . ?
Cl5 Sb1 Cl3 173.771(14) . . ?
Cl2 Sb1 Cl3 88.920(14) . . ?
Cl4 Sb1 Cl3 86.951(13) . . ?
Cl6 Sb2 Cl6 180.0 2_557 . ?
Cl6 Sb2 Cl8 89.83(2) 2_557 . ?
Cl6 Sb2 Cl8 90.17(2) . . ?
Cl6 Sb2 Cl8 90.17(2) 2_557 2_557 ?
Cl6 Sb2 Cl8 89.83(2) . 2_557 ?
Cl8 Sb2 Cl8 180.000(15) . 2_557 ?
Cl6 Sb2 Cl7 93.95(2) 2_557 2_557 ?
Cl6 Sb2 Cl7 86.05(2) . 2_557 ?
Cl8 Sb2 Cl7 91.089(13) . 2_557 ?
Cl8 Sb2 Cl7 88.911(13) 2_557 2_557 ?
Cl6 Sb2 Cl7 86.05(2) 2_557 . ?
Cl6 Sb2 Cl7 93.95(2) . . ?
Cl8 Sb2 Cl7 88.911(13) . . ?
Cl8 Sb2 Cl7 91.089(13) 2_557 . ?
Cl7 Sb2 Cl7 179.999(18) 2_557 . ?
C1 P1 C19 109.44(7) . . ?
C1 P1 C7 111.63(7) . . ?
C19 P1 C7 107.76(7) . . ?
C1 P1 C13 106.77(7) . . ?
C19 P1 C13 111.61(7) . . ?
C7 P1 C13 109.67(7) . . ?
C6 C1 C2 119.93(15) . . ?
C6 C1 P1 120.73(12) . . ?
C2 C1 P1 118.91(12) . . ?
C3 C2 C1 119.48(16) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 119.99(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.75(16) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.63(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.22(16) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.87(14) . . ?
C12 C7 P1 121.56(12) . . ?
C8 C7 P1 117.82(12) . . ?
C9 C8 C7 119.43(15) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.25(16) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.61(15) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.88(16) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 119.92(16) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 119.74(15) . . ?
C18 C13 P1 121.22(12) . . ?
C14 C13 P1 118.94(12) . . ?
C15 C14 C13 119.76(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.29(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.19(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.25(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.70(15) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 P1 113.09(11) . . ?
C20 C19 H19A 109.0 . . ?
P1 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
P1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 P2 C21 106.10(7) . . ?
C33 P2 C27 108.88(7) . . ?
C21 P2 C27 110.76(7) . . ?
C33 P2 C39 112.75(8) . . ?
C21 P2 C39 109.20(7) . . ?
C27 P2 C39 109.12(7) . . ?
C26 C21 C22 120.10(14) . . ?
C26 C21 P2 122.97(12) . . ?
C22 C21 P2 116.93(12) . . ?
C23 C22 C21 119.81(15) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.83(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.36(15) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.52(16) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.39(15) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C32 120.02(14) . . ?
C28 C27 P2 118.58(12) . . ?
C32 C27 P2 121.38(12) . . ?
C29 C28 C27 119.84(16) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 119.96(16) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.35(15) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.23(16) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 119.56(16) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C38 C33 C34 119.88(16) . . ?
C38 C33 P2 122.00(13) . . ?
C34 C33 P2 118.11(12) . . ?
C35 C34 C33 120.29(17) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.50(19) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.43(18) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.65(18) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 119.21(18) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 P2 114.69(12) . . ?
C40 C39 H39A 108.6 . . ?
P2 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
P2 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 P3 C41 112.55(7) . . ?
C47 P3 C59 111.18(8) . . ?
C41 P3 C59 107.23(7) . . ?
C47 P3 C53 108.43(7) . . ?
C41 P3 C53 107.31(7) . . ?
C59 P3 C53 110.07(8) . . ?
C42 C41 C46 119.92(14) . . ?
C42 C41 P3 123.23(12) . . ?
C46 C41 P3 116.53(12) . . ?
C43 C42 C41 119.31(15) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.41(16) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.51(15) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.67(15) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.12(15) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C47 C48 120.04(15) . . ?
C52 C47 P3 122.33(12) . . ?
C48 C47 P3 117.35(13) . . ?
C49 C48 C47 119.18(17) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C50 C49 C48 120.79(17) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.15(16) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 119.83(18) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 119.97(16) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C58 C53 C54 120.19(16) . . ?
C58 C53 P3 122.27(13) . . ?
C54 C53 P3 117.54(13) . . ?
C55 C54 C53 119.90(16) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.88(17) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C57 C56 C55 120.24(17) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.44(16) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 119.36(16) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 P3 112.85(12) . . ?
C60 C59 H59A 109.0 . . ?
P3 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
P3 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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
Sb1 Cl1 2.3823(4) . ?
Sb1 Cl5 2.5669(4) . ?
Sb1 Cl2 2.5794(4) . ?
Sb1 Cl4 2.6125(4) . ?
Sb1 Cl3 2.6939(4) . ?
Sb2 Cl6 2.2440(8) 2_557 ?
Sb2 Cl6 2.2440(8) . ?
Sb2 Cl8 2.5945(4) . ?
Sb2 Cl8 2.5945(4) 2_557 ?
Sb2 Cl7 2.6073(4) 2_557 ?
Sb2 Cl7 2.6074(4) . ?
P1 C1 1.7940(16) . ?
P1 C19 1.7950(16) . ?
P1 C7 1.7978(15) . ?
P1 C13 1.7987(16) . ?
C1 C6 1.395(2) . ?
C1 C2 1.402(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.400(2) . ?
C7 C8 1.401(2) . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.398(2) . ?
C13 C14 1.403(2) . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.529(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P2 C33 1.7927(16) . ?
P2 C21 1.7981(15) . ?
P2 C27 1.8013(15) . ?
P2 C39 1.8016(16) . ?
C21 C26 1.392(2) . ?
C21 C22 1.406(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.396(2) . ?
C27 C32 1.399(2) . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.390(2) . ?
C33 C34 1.398(2) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.531(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P3 C47 1.7950(16) . ?
P3 C41 1.7980(15) . ?
P3 C59 1.7986(16) . ?
P3 C53 1.8007(17) . ?
C41 C42 1.397(2) . ?
C41 C46 1.400(2) . ?
C42 C43 1.393(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.394(2) . ?
C47 C48 1.398(2) . ?
C48 C49 1.390(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.389(2) . ?
C53 C54 1.401(2) . ?
C54 C55 1.386(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.530(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 Cl3 0.95 2.87 3.7643(17) 157.8 2_676 yes
C18 H18 Cl3 0.95 2.96 3.8433(17) 156.0 . yes
C19 H19A Cl3 0.99 2.49 3.4334(16) 159.2 . yes
C19 H19B Cl3 0.99 2.87 3.8158(16) 160.3 2_676 yes
C22 H22 Cl2 0.95 2.64 3.5333(17) 156.2 1_455 yes
C28 H28 Cl7 0.95 2.73 3.6629(17) 167.1 1_565 yes
C38 H38 Cl1 0.95 2.91 3.7975(19) 155.6 1_455 yes
C39 H39A Cl7 0.99 2.74 3.6809(17) 158.5 1_565 yes
C39 H39B Cl2 0.99 2.67 3.6272(16) 162.4 1_455 yes
C48 H48 Cl8 0.95 2.79 3.6179(18) 145.7 . yes
C59 H59A Cl7 0.99 2.81 3.5474(16) 132.0 . yes
C59 H59A Cl8 0.99 2.97 3.8540(17) 149.8 . yes
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
C19 P1 C1 C6 -149.64(13) . . . . ?
C7 P1 C1 C6 -30.44(15) . . . . ?
C13 P1 C1 C6 89.41(14) . . . . ?
C19 P1 C1 C2 37.90(15) . . . . ?
C7 P1 C1 C2 157.10(12) . . . . ?
C13 P1 C1 C2 -83.05(14) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
P1 C1 C2 C3 172.75(12) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
P1 C1 C6 C5 -172.12(13) . . . . ?
C1 P1 C7 C12 134.65(14) . . . . ?
C19 P1 C7 C12 -105.16(14) . . . . ?
C13 P1 C7 C12 16.52(16) . . . . ?
C1 P1 C7 C8 -55.31(15) . . . . ?
C19 P1 C7 C8 64.88(15) . . . . ?
C13 P1 C7 C8 -173.44(13) . . . . ?
C12 C7 C8 C9 -2.3(2) . . . . ?
P1 C7 C8 C9 -172.50(13) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C8 C7 C12 C11 1.9(3) . . . . ?
P1 C7 C12 C11 171.71(14) . . . . ?
C1 P1 C13 C18 106.56(13) . . . . ?
C19 P1 C13 C18 -13.00(15) . . . . ?
C7 P1 C13 C18 -132.34(13) . . . . ?
C1 P1 C13 C14 -69.90(14) . . . . ?
C19 P1 C13 C14 170.55(12) . . . . ?
C7 P1 C13 C14 51.20(14) . . . . ?
C18 C13 C14 C15 2.8(2) . . . . ?
P1 C13 C14 C15 179.30(13) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C14 C15 C16 C17 -1.4(2) . . . . ?
C15 C16 C17 C18 1.6(2) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C14 C13 C18 C17 -2.6(2) . . . . ?
P1 C13 C18 C17 -179.05(12) . . . . ?
C1 P1 C19 C20 177.12(11) . . . . ?
C7 P1 C19 C20 55.56(13) . . . . ?
C13 P1 C19 C20 -64.91(13) . . . . ?
C33 P2 C21 C26 -125.14(14) . . . . ?
C27 P2 C21 C26 -7.13(16) . . . . ?
C39 P2 C21 C26 113.07(14) . . . . ?
C33 P2 C21 C22 53.58(14) . . . . ?
C27 P2 C21 C22 171.59(12) . . . . ?
C39 P2 C21 C22 -68.21(14) . . . . ?
C26 C21 C22 C23 0.5(2) . . . . ?
P2 C21 C22 C23 -178.26(13) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
P2 C21 C26 C25 177.81(13) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C33 P2 C27 C28 -175.16(12) . . . . ?
C21 P2 C27 C28 68.54(14) . . . . ?
C39 P2 C27 C28 -51.71(14) . . . . ?
C33 P2 C27 C32 3.16(15) . . . . ?
C21 P2 C27 C32 -113.14(13) . . . . ?
C39 P2 C27 C32 126.61(13) . . . . ?
C32 C27 C28 C29 1.0(2) . . . . ?
P2 C27 C28 C29 179.38(13) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C31 -1.6(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C27 1.7(2) . . . . ?
C28 C27 C32 C31 -2.4(2) . . . . ?
P2 C27 C32 C31 179.34(12) . . . . ?
C21 P2 C33 C38 -125.29(14) . . . . ?
C27 P2 C33 C38 115.46(14) . . . . ?
C39 P2 C33 C38 -5.80(16) . . . . ?
C21 P2 C33 C34 54.03(14) . . . . ?
C27 P2 C33 C34 -65.22(14) . . . . ?
C39 P2 C33 C34 173.53(12) . . . . ?
C38 C33 C34 C35 -2.0(3) . . . . ?
P2 C33 C34 C35 178.69(14) . . . . ?
C33 C34 C35 C36 1.6(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
P2 C33 C38 C37 -179.90(14) . . . . ?
C36 C37 C38 C33 0.8(3) . . . . ?
C33 P2 C39 C40 76.55(14) . . . . ?
C21 P2 C39 C40 -165.76(12) . . . . ?
C27 P2 C39 C40 -44.57(14) . . . . ?
C47 P3 C41 C42 32.15(16) . . . . ?
C59 P3 C41 C42 -90.42(15) . . . . ?
C53 P3 C41 C42 151.36(14) . . . . ?
C47 P3 C41 C46 -154.28(12) . . . . ?
C59 P3 C41 C46 83.15(13) . . . . ?
C53 P3 C41 C46 -35.07(14) . . . . ?
C46 C41 C42 C43 1.8(2) . . . . ?
P3 C41 C42 C43 175.21(13) . . . . ?
C41 C42 C43 C44 -2.2(3) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C46 1.5(3) . . . . ?
C44 C45 C46 C41 -1.9(2) . . . . ?
C42 C41 C46 C45 0.2(2) . . . . ?
P3 C41 C46 C45 -173.59(13) . . . . ?
C41 P3 C47 C52 23.79(17) . . . . ?
C59 P3 C47 C52 144.11(14) . . . . ?
C53 P3 C47 C52 -94.76(15) . . . . ?
C41 P3 C47 C48 -162.34(13) . . . . ?
C59 P3 C47 C48 -42.03(16) . . . . ?
C53 P3 C47 C48 79.11(15) . . . . ?
C52 C47 C48 C49 1.2(3) . . . . ?
P3 C47 C48 C49 -172.77(14) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C49 C50 C51 C52 1.9(3) . . . . ?
C50 C51 C52 C47 -1.6(3) . . . . ?
C48 C47 C52 C51 0.1(3) . . . . ?
P3 C47 C52 C51 173.77(14) . . . . ?
C47 P3 C53 C58 -123.64(14) . . . . ?
C41 P3 C53 C58 114.54(13) . . . . ?
C59 P3 C53 C58 -1.82(16) . . . . ?
C47 P3 C53 C54 56.47(14) . . . . ?
C41 P3 C53 C54 -65.36(14) . . . . ?
C59 P3 C53 C54 178.28(12) . . . . ?
C58 C53 C54 C55 -0.1(2) . . . . ?
P3 C53 C54 C55 179.78(13) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C55 C56 C57 -0.6(3) . . . . ?
C55 C56 C57 C58 0.6(3) . . . . ?
C54 C53 C58 C57 0.1(2) . . . . ?
P3 C53 C58 C57 -179.76(12) . . . . ?
C56 C57 C58 C53 -0.4(2) . . . . ?
C47 P3 C59 C60 -65.46(14) . . . . ?
C41 P3 C59 C60 57.96(14) . . . . ?
C53 P3 C59 C60 174.38(12) . . . . ?
