#------------------------------------------------------------------------------
#$Date: 2022-06-28 17:05:22 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158048.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_7158048
loop_
_publ_author_name
'You, Di'
'Zhou, Benyu'
'Hirai, Masato'
'Gabbaï, François P'
_publ_section_title
;
 Distiboranes based on ortho-phenylene backbones as bidentate Lewis
 acids for fluoride anion chelation.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4949
_journal_page_last               4957
_journal_paper_doi               10.1039/d1ob00536g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C57.951 H24 F16.972 O4 Sb2, C16 H35 N'
_chemical_formula_sum            'C73.95 H59 F16.97 N O4 Sb2'
_chemical_formula_weight         1591.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.702(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.782(13)
_cell_length_b                   12.384(3)
_cell_length_c                   24.941(7)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.16
_cell_volume                     13431(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         1.644
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             6371
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1421
_refine_ls_number_reflns         13691
_refine_ls_number_restraints     4910
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+60.7717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9975
_reflns_number_total             13691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00536g2.cif
_cod_data_source_block           i_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7158045--7158050.cif.'
_cod_database_code               7158048
_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_max   0.895
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Shared sites
{C49B, C55D}
{C58A, C58D}
2. Others
 Fixed Uiso: H3(0.052) H4(0.066) H5(0.073) H6(0.055) H8(0.061) H9(0.079)
 H10(0.086) H11(0.08) H12(0.059) H14(0.076) H15(0.096) H16(0.105) H17(0.093)
 H18(0.07) H34(0.047) H35(0.065) H36(0.073) H37(0.075) H38(0.051) H40(0.056)
 H41(0.078) H42(0.081) H43(0.077) H44(0.059) H59A(0.103) H59B(0.103)
 H60A(0.125) H60B(0.125) H61(0.138) H62A(0.257) H62B(0.257) H62C(0.257)
 H63A(0.077) H63B(0.077) H64A(0.123) H64B(0.123) H65A(0.128) H65B(0.128)
 H66A(0.192) H66B(0.192) H66C(0.192) H67A(0.103) H67B(0.103) H68A(0.156)
 H68B(0.156) H69A(0.15) H69B(0.15) H70A(0.167) H70B(0.167) H70C(0.167)
 H71C(0.076) H71D(0.076) H71A(0.076) H71B(0.076) H72A(0.088) H72B(0.088)
 H72C(0.088) H72D(0.088) H73C(0.093) H73D(0.093) H73A(0.096) H73B(0.096)
 H74D(0.171) H74E(0.171) H74F(0.171) H74A(0.233) H74B(0.233) H74C(0.233)
 Fixed X: H3(0.174291) H4(0.213282) H5(0.231665) H6(0.211822) H8(0.151982)
 H9(0.176379) H10(0.225988) H11(0.250238) H12(0.225008) H14(0.166853)
 H15(0.204996) H16(0.252768) H17(0.263475) H18(0.227374) H34(0.178837)
 H35(0.177261) H36(0.133387) H37(0.09189) H38(0.092792) H40(0.068295)
 H41(0.022871) H42(0.02115) H43(0.064278) H44(0.110769) H59A(-0.131489) H59B(-
 0.098564) H60A(-0.155238) H60B(-0.121909) H61(-0.124784) H62A(-0.147051) H62B(-
 0.155121) H62C(-0.175644) H63A(-0.146863) H63B(-0.156879) H64A(-0.171222)
 H64B(-0.168222) H65A(-0.206094) H65B(-0.220401) H66A(-0.236737) H66B(-
 0.201848) H66C(-0.215005) H67A(-0.10925) H67B(-0.096154) H68A(-0.06766) H68B(-
 0.055031) H69A(-0.058236) H69B(-0.027131) H70A(-0.033607) H70B(-0.059578)
 H70C(-0.024721) H71C(-0.08861) H71D(-0.123551) H71A(-0.10701) H71B(-0.077811)
 H72A(-0.069707) H72B(-0.105382) H72C(-0.100975) H72D(-0.135051) H73C(-
 0.109459) H73D(-0.109068) H73A(-0.069975) H73B(-0.101563) H74D(-0.059781)
 H74E(-0.057425) H74F(-0.05938) H74A(-0.075899) H74B(-0.059122) H74C(-0.044413)
 Fixed Y: H3(0.992126) H4(1.087589) H5(1.025761) H6(0.870671) H8(0.799787)
 H9(0.819531) H10(0.755154) H11(0.663701) H12(0.631617) H14(0.440906)
 H15(0.311111) H16(0.366147) H17(0.544881) H18(0.674657) H34(0.840497)
 H35(0.938992) H36(1.035394) H37(1.038545) H38(0.94227) H40(0.710292)
 H41(0.773733) H42(0.9454) H43(1.052891) H44(0.98755) H59A(0.623219)
 H59B(0.677512) H60A(0.784371) H60B(0.838786) H61(0.783943) H62A(0.96887)
 H62B(0.929787) H62C(0.890062) H63A(0.606992) H63B(0.700557) H64A(0.555151)
 H64B(0.475386) H65A(0.606568) H65B(0.521022) H66A(0.691039) H66B(0.731261)
 H66C(0.64601) H67A(0.768054) H67B(0.665354) H68A(0.760271) H68B(0.652709)
 H69A(0.857168) H69B(0.811498) H70A(0.772989) H70B(0.688402) H70C(0.670726)
 H71C(0.497318) H71D(0.472177) H71A(0.478956) H71B(0.557125) H72A(0.509299)
 H72B(0.481122) H72C(0.469995) H72D(0.43585) H73C(0.289473) H73D(0.26881)
 H73A(0.351453) H73B(0.3169) H74D(0.374292) H74E(0.254069) H74F(0.354499)
 H74A(0.304025) H74B(0.227319) H74C(0.341789)
 Fixed Z: H3(0.322918) H4(0.374544) H5(0.460823) H6(0.494347) H8(0.576419)
 H9(0.664926) H10(0.686569) H11(0.623896) H12(0.537132) H14(0.453268)
 H15(0.437849) H16(0.419013) H17(0.411177) H18(0.426258) H34(0.235503)
 H35(0.155035) H36(0.123113) H37(0.171242) H38(0.252151) H40(0.328777)
 H41(0.357327) H42(0.393377) H43(0.404821) H44(0.37869) H59A(0.467317)
 H59B(0.466015) H60A(0.429726) H60B(0.431266) H61(0.539233) H62A(0.491376)
 H62B(0.549242) H62C(0.495561) H63A(0.321685) H63B(0.359952) H64A(0.419704)
 H64B(0.369976) H65A(0.31629) H65B(0.354986) H66A(0.372661) H66B(0.384103)
 H66C(0.423823) H67A(0.352434) H67B(0.323781) H68A(0.422649) H68B(0.39719)
 H69A(0.341728) H69B(0.374295) H70A(0.276711) H70B(0.288799) H70C(0.314571)
 H71C(0.41345) H71D(0.421157) H71A(0.426682) H71B(0.426681) H72A(0.34084)
 H72B(0.323536) H72C(0.31804) H72D(0.328694) H73C(0.389929) H73D(0.326236)
 H73A(0.405008) H73B(0.370059) H74D(0.336428) H74E(0.36008) H74F(0.399914)
 H74A(0.291613) H74B(0.337606) H74C(0.32549)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.16428(2) 0.69536(2) 0.46689(2) 0.02795(9) Uani 1 1 d . . . . .
Sb2 Sb 0.13589(2) 0.78984(2) 0.32446(2) 0.02569(9) Uani 1 1 d . . . . .
F1B F 0.0947(5) 0.429(2) 0.4387(13) 0.049(6) Uani 0.189(4) 1 d D U P C 2
F2B F 0.0417(6) 0.3416(18) 0.4118(9) 0.081(6) Uani 0.189(4) 1 d D U P C 2
F3B F -0.0111(4) 0.4574(19) 0.4171(9) 0.084(6) Uani 0.189(4) 1 d D U P C 2
F4B F -0.0087(4) 0.6573(19) 0.4535(10) 0.080(6) Uani 0.189(4) 1 d D U P C 2
F5B F -0.0014(4) 0.761(2) 0.5280(9) 0.083(6) Uani 0.189(4) 1 d D U P C 2
F6B F 0.0051(5) 0.965(2) 0.5598(9) 0.100(7) Uani 0.189(4) 1 d D U P C 2
F7B F 0.0592(6) 1.0737(19) 0.5537(9) 0.094(7) Uani 0.189(4) 1 d D U P C 2
F8B F 0.1064(5) 0.9765(19) 0.5198(9) 0.060(6) Uani 0.189(4) 1 d D U P C 2
C19B C 0.0715(5) 0.488(2) 0.4478(14) 0.049(4) Uani 0.189(4) 1 d D U P C 2
C20B C 0.0421(5) 0.439(2) 0.4323(13) 0.057(4) Uani 0.189(4) 1 d D U P C 2
C21B C 0.0168(5) 0.499(2) 0.4355(16) 0.059(5) Uani 0.189(4) 1 d D U P C 2
C22B C 0.0181(5) 0.6019(19) 0.4563(12) 0.057(4) Uani 0.189(4) 1 d D U P C 2
C23B C 0.0463(5) 0.648(2) 0.4764(15) 0.046(4) Uani 0.189(4) 1 d D U P C 2
C24B C 0.0732(5) 0.5902(19) 0.4704(13) 0.044(4) Uani 0.189(4) 1 d D U P C 2
C25B C 0.0804(6) 0.918(3) 0.518(2) 0.052(5) Uani 0.189(4) 1 d D U P C 2
C26B C 0.0558(5) 0.970(2) 0.5380(13) 0.058(5) Uani 0.189(4) 1 d D U P C 2
C27B C 0.0284(6) 0.914(2) 0.5379(16) 0.065(5) Uani 0.189(4) 1 d D U P C 2
C28B C 0.0252(6) 0.809(2) 0.5225(16) 0.058(4) Uani 0.189(4) 1 d D U P C 2
C29B C 0.0490(5) 0.7572(18) 0.4994(12) 0.051(4) Uani 0.189(4) 1 d D U P C 2
C30B C 0.0773(6) 0.812(2) 0.5015(14) 0.046(5) Uani 0.189(4) 1 d D U P C 2
F1A F 0.10922(12) 0.3962(4) 0.4362(2) 0.0493(13) Uani 0.811(4) 1 d D U P C 1
F2A F 0.06005(13) 0.2818(4) 0.39906(19) 0.0739(16) Uani 0.811(4) 1 d D U P C 1
F3A F 0.00397(12) 0.3771(5) 0.3853(2) 0.0913(19) Uani 0.811(4) 1 d D U P C 1
F4A F -0.00355(9) 0.5775(5) 0.4160(2) 0.0786(16) Uani 0.811(4) 1 d D U P C 1
F5A F -0.00684(10) 0.6737(5) 0.4972(2) 0.0772(16) Uani 0.811(4) 1 d D U P C 1
F6A F -0.01021(11) 0.8682(6) 0.5377(2) 0.0926(19) Uani 0.811(4) 1 d D U P C 1
F7A F 0.03916(14) 0.9998(5) 0.5505(2) 0.0826(17) Uani 0.811(4) 1 d D U P C 1
F8A F 0.09322(14) 0.9325(4) 0.5250(3) 0.0566(15) Uani 0.811(4) 1 d D U P C 1
C19A C 0.0814(2) 0.4431(9) 0.4377(5) 0.044(2) Uani 0.811(4) 1 d D U P C 1
C20A C 0.05676(19) 0.3834(6) 0.4161(3) 0.058(2) Uani 0.811(4) 1 d D U P C 1
C21A C 0.02804(18) 0.4310(7) 0.4105(3) 0.060(2) Uani 0.811(4) 1 d D U P C 1
C22A C 0.02441(17) 0.5333(7) 0.4286(3) 0.057(2) Uani 0.811(4) 1 d D U P C 1
C23A C 0.04864(14) 0.5923(6) 0.4561(3) 0.0436(16) Uani 0.811(4) 1 d D U P C 1
C24A C 0.07869(15) 0.5470(6) 0.4580(3) 0.0358(15) Uani 0.811(4) 1 d D U P C 1
C25A C 0.06906(17) 0.8673(6) 0.5137(3) 0.0452(17) Uani 0.811(4) 1 d D U P C 1
C26A C 0.04129(19) 0.9025(7) 0.5274(3) 0.058(2) Uani 0.811(4) 1 d D U P C 1
C27A C 0.01630(19) 0.8367(8) 0.5200(4) 0.064(2) Uani 0.811(4) 1 d D U P C 1
C28A C 0.01810(16) 0.7363(7) 0.4977(3) 0.0579(19) Uani 0.811(4) 1 d D U P C 1
C29A C 0.04537(15) 0.6987(6) 0.4811(3) 0.0425(16) Uani 0.811(4) 1 d D U P C 1
C30A C 0.07215(15) 0.7643(5) 0.4908(3) 0.0377(15) Uani 0.811(4) 1 d D U P C 1
F9B F 0.2185(7) 0.568(2) 0.297(2) 0.052(6) Uani 0.180(4) 1 d D U P B 3
F10B F 0.2462(5) 0.387(2) 0.2865(11) 0.070(6) Uani 0.180(4) 1 d D U P B 3
F11B F 0.2168(7) 0.1994(16) 0.2741(9) 0.071(6) Uani 0.180(4) 1 d D U P B 3
F12B F 0.1504(6) 0.1941(11) 0.2666(8) 0.065(5) Uani 0.180(4) 1 d D U P B 3
F13B F 0.1171(7) 0.2000(18) 0.3336(12) 0.090(6) Uani 0.180(4) 1 d D U P B 3
F14B F 0.0569(6) 0.2018(17) 0.3237(11) 0.096(6) Uani 0.180(4) 1 d D U P B 3
F15B F 0.0254(5) 0.388(2) 0.3024(11) 0.087(7) Uani 0.180(4) 1 d D U P B 3
F16B F 0.0544(5) 0.5692(18) 0.2845(14) 0.064(7) Uani 0.180(4) 1 d D U P B 3
C45B C 0.2007(4) 0.4795(11) 0.2946(11) 0.046(4) Uani 0.180(4) 1 d DG U P B 3
C46B C 0.2160(3) 0.3836(14) 0.2868(11) 0.051(4) Uani 0.180(4) 1 d DG U P B 3
C47B C 0.1998(4) 0.2872(11) 0.2804(11) 0.051(4) Uani 0.180(4) 1 d DG U P B 3
C48B C 0.1681(4) 0.2867(11) 0.2818(10) 0.050(4) Uani 0.180(4) 1 d DG U P B 3
C49B C 0.1527(4) 0.3826(13) 0.2895(10) 0.038(3) Uani 0.180(4) 1 d DG U P B 3
C50B C 0.1690(4) 0.4790(11) 0.2959(11) 0.042(3) Uani 0.180(4) 1 d DG U P B 3
C51B C 0.0720(4) 0.4815(12) 0.2942(13) 0.050(4) Uani 0.180(4) 1 d DG U P B 3
C52B C 0.0562(3) 0.3860(14) 0.3010(12) 0.059(4) Uani 0.180(4) 1 d DG U P B 3
C53B C 0.0722(4) 0.2895(12) 0.3095(12) 0.060(4) Uani 0.180(4) 1 d DG U P B 3
C54B C 0.1041(4) 0.2885(11) 0.3112(12) 0.055(4) Uani 0.180(4) 1 d DG U P B 3
C55B C 0.1199(3) 0.3840(13) 0.3044(10) 0.050(3) Uani 0.180(4) 1 d DG U P B 3
C56B C 0.1038(4) 0.4805(11) 0.2959(11) 0.043(4) Uani 0.180(4) 1 d DG U P B 3
F9A F 0.2246(4) 0.6056(10) 0.2973(8) 0.049(4) Uani 0.437(8) 1 d D U P B 1
F10A F 0.2623(3) 0.4362(11) 0.2948(4) 0.065(3) Uani 0.437(8) 1 d D U P B 1
F11A F 0.2396(4) 0.2360(10) 0.2837(5) 0.086(4) Uani 0.437(8) 1 d D U P B 1
F12A F 0.1786(4) 0.1996(8) 0.2728(5) 0.080(4) Uani 0.437(8) 1 d D U P B 1
F13A F 0.1394(4) 0.1852(9) 0.3256(6) 0.081(4) Uani 0.437(8) 1 d D U P B 1
F14A F 0.0788(4) 0.1603(8) 0.3087(6) 0.092(4) Uani 0.437(8) 1 d D U P B 1
F15A F 0.0415(3) 0.3344(14) 0.2862(9) 0.072(4) Uani 0.437(8) 1 d D U P B 1
F16A F 0.0651(5) 0.5288(15) 0.2844(9) 0.063(5) Uani 0.437(8) 1 d D U P B 1
C45A C 0.2124(2) 0.5085(7) 0.2978(6) 0.045(3) Uani 0.437(8) 1 d DG U P B 1
C46A C 0.2320(2) 0.4212(9) 0.2938(5) 0.050(3) Uani 0.437(8) 1 d DG U P B 1
C47A C 0.2202(3) 0.3169(8) 0.2901(5) 0.054(3) Uani 0.437(8) 1 d DG U P B 1
C48A C 0.1889(3) 0.2998(6) 0.2902(5) 0.053(3) Uani 0.437(8) 1 d DG U P B 1
C49A C 0.1693(2) 0.3871(7) 0.2942(5) 0.042(3) Uani 0.437(8) 1 d DG U P B 1
C50A C 0.1811(2) 0.4914(6) 0.2979(6) 0.041(3) Uani 0.437(8) 1 d DG U P B 1
C51A C 0.0850(3) 0.4482(8) 0.2878(8) 0.047(3) Uani 0.437(8) 1 d DG U P B 1
C52A C 0.0723(2) 0.3462(9) 0.2921(7) 0.053(3) Uani 0.437(8) 1 d DG U P B 1
C53A C 0.0912(3) 0.2560(7) 0.2987(6) 0.063(3) Uani 0.437(8) 1 d DG U P B 1
C54A C 0.1229(3) 0.2679(7) 0.3009(6) 0.058(3) Uani 0.437(8) 1 d DG U P B 1
C55A C 0.1357(2) 0.3699(8) 0.2966(6) 0.042(3) Uani 0.437(8) 1 d DG U P B 1
C56A C 0.1167(3) 0.4601(7) 0.2900(7) 0.040(3) Uani 0.437(8) 1 d DG U P B 1
F9D F 0.2288(5) 0.6502(11) 0.2942(10) 0.056(4) Uani 0.379(8) 1 d . U P B 2
F10D F 0.2703(3) 0.4993(12) 0.2829(6) 0.078(4) Uani 0.379(8) 1 d . U P B 2
F11D F 0.2540(3) 0.2911(12) 0.2691(5) 0.081(4) Uani 0.379(8) 1 d . U P B 2
F12D F 0.1967(4) 0.2297(12) 0.2706(6) 0.072(4) Uani 0.379(8) 1 d . U P B 2
F13D F 0.1591(4) 0.2032(10) 0.3255(6) 0.087(4) Uani 0.379(8) 1 d . U P B 2
F14D F 0.0986(4) 0.1567(10) 0.3158(6) 0.086(4) Uani 0.379(8) 1 d . U P B 2
F15D F 0.0545(4) 0.3126(16) 0.2861(9) 0.065(4) Uani 0.379(8) 1 d . U P B 2
F16D F 0.0708(5) 0.5136(17) 0.2720(6) 0.036(3) Uani 0.379(8) 1 d . U P B 2
F17 F 0.13720(6) 0.67943(19) 0.39069(10) 0.0321(6) Uani 1 1 d . . . . .
O1 O 0.13293(7) 0.5768(3) 0.48029(12) 0.0362(8) Uani 1 1 d . U . . .
O2 O 0.12736(8) 0.7846(3) 0.48659(13) 0.0375(8) Uani 1 1 d . U . . .
O3 O 0.11252(8) 0.6600(3) 0.28793(13) 0.0412(8) Uani 1 1 d D U . . .
O4 O 0.17069(8) 0.6903(3) 0.30438(14) 0.0450(9) Uani 1 1 d D U . . .
N155 N -0.11774(14) 0.6249(4) 0.39009(18) 0.0678(15) Uani 1 1 d D U . . .
C1 C 0.18099(11) 0.8367(4) 0.42960(18) 0.0326(10) Uani 1 1 d . U . . .
C2 C 0.17009(10) 0.8729(4) 0.37756(18) 0.0319(10) Uani 1 1 d . U . . .
C3 C 0.18201(12) 0.9667(4) 0.3578(2) 0.0437(13) Uani 1 1 d . U . . .
H3 H 0.174291 0.992126 0.322918 0.052 Uiso 1 1 calc R U . . .
C4 C 0.20505(13) 1.0239(5) 0.3885(2) 0.0547(15) Uani 1 1 d . U . . .
H4 H 0.213282 1.087589 0.374544 0.066 Uiso 1 1 calc R U . . .
C5 C 0.21592(14) 0.9871(5) 0.4395(2) 0.0609(17) Uani 1 1 d . U . . .
H5 H 0.231665 1.025761 0.460823 0.073 Uiso 1 1 calc R U . . .
C6 C 0.20404(12) 0.8951(4) 0.4593(2) 0.0458(13) Uani 1 1 d . U . . .
H6 H 0.211822 0.870671 0.494347 0.055 Uiso 1 1 calc R U . . .
C7 C 0.18593(11) 0.7128(4) 0.54817(18) 0.0359(11) Uani 1 1 d . U . . .
C8 C 0.17182(14) 0.7697(5) 0.5860(2) 0.0506(14) Uani 1 1 d . U . . .
H8 H 0.151982 0.799787 0.576419 0.061 Uiso 1 1 calc R U . . .
C9 C 0.18654(17) 0.7833(5) 0.6385(2) 0.0661(18) Uani 1 1 d . U . . .
H9 H 0.176379 0.819531 0.664926 0.079 Uiso 1 1 calc R U . . .
C10 C 0.21568(16) 0.7441(7) 0.6513(2) 0.0720(19) Uani 1 1 d . U . . .
H10 H 0.225988 0.755154 0.686569 0.086 Uiso 1 1 calc R U . . .
C11 C 0.22993(14) 0.6899(6) 0.6145(2) 0.0665(18) Uani 1 1 d . U . . .
H11 H 0.250238 0.663701 0.623896 0.080 Uiso 1 1 calc R U . . .
C12 C 0.21507(12) 0.6719(5) 0.5625(2) 0.0490(14) Uani 1 1 d . U . . .
H12 H 0.225008 0.631617 0.537132 0.059 Uiso 1 1 calc R U . . .
C13 C 0.19365(12) 0.5723(4) 0.44273(18) 0.0426(13) Uani 1 1 d . U . . .
C14 C 0.18658(16) 0.4635(5) 0.4454(2) 0.0630(17) Uani 1 1 d . U . . .
H14 H 0.166853 0.440906 0.453268 0.076 Uiso 1 1 calc R U . . .
C15 C 0.2095(2) 0.3860(6) 0.4360(3) 0.080(2) Uani 1 1 d . U . . .
H15 H 0.204996 0.311111 0.437849 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2375(2) 0.4185(8) 0.4243(3) 0.088(3) Uani 1 1 d . U . . .
H16 H 0.252768 0.366147 0.419013 0.105 Uiso 1 1 calc R U . . .
C17 C 0.24392(16) 0.5232(8) 0.4203(2) 0.078(2) Uani 1 1 d . U . . .
H17 H 0.263475 0.544881 0.411177 0.093 Uiso 1 1 calc R U . . .
C18 C 0.22236(13) 0.6004(6) 0.4293(2) 0.0580(16) Uani 1 1 d . U . . .
H18 H 0.227374 0.674657 0.426258 0.070 Uiso 1 1 calc R U . . .
C27 C 0.10174(11) 0.7246(4) 0.48405(18) 0.0383(12) Uani 1 1 d . U . . .
C28 C 0.10460(11) 0.6165(4) 0.47670(19) 0.0401(12) Uani 1 1 d . U . . .
C33 C 0.13603(11) 0.8814(4) 0.25181(17) 0.0321(10) Uani 1 1 d . U . . .
C34 C 0.16097(12) 0.8807(4) 0.22279(19) 0.0394(12) Uani 1 1 d . U . . .
H34 H 0.178837 0.840497 0.235503 0.047 Uiso 1 1 calc R U . . .
C35 C 0.15999(15) 0.9390(5) 0.1748(2) 0.0538(15) Uani 1 1 d . U . . .
H35 H 0.177261 0.938992 0.155035 0.065 Uiso 1 1 calc R U . . .
C36 C 0.13408(16) 0.9965(5) 0.1561(2) 0.0606(17) Uani 1 1 d . U . . .
H36 H 0.133387 1.035394 0.123113 0.073 Uiso 1 1 calc R U . . .
C37 C 0.10963(15) 0.9980(5) 0.1843(2) 0.0627(17) Uani 1 1 d . U . . .
H37 H 0.091890 1.038545 0.171242 0.075 Uiso 1 1 calc R U . . .
C38 C 0.11013(12) 0.9407(4) 0.2325(2) 0.0425(12) Uani 1 1 d . U . . .
H38 H 0.092792 0.942270 0.252151 0.051 Uiso 1 1 calc R U . . .
C39 C 0.09404(11) 0.8436(4) 0.35082(18) 0.0362(11) Uani 1 1 d . U . . .
C40 C 0.06769(11) 0.7800(5) 0.3445(2) 0.0467(13) Uani 1 1 d . U . . .
H40 H 0.068295 0.710292 0.328777 0.056 Uiso 1 1 calc R U . . .
C41 C 0.04078(14) 0.8177(6) 0.3610(3) 0.0652(18) Uani 1 1 d . U . . .
H41 H 0.022871 0.773733 0.357327 0.078 Uiso 1 1 calc R U . . .
C42 C 0.03993(16) 0.9192(6) 0.3828(3) 0.0679(19) Uani 1 1 d . U . . .
H42 H 0.021150 0.945400 0.393377 0.081 Uiso 1 1 calc R U . . .
C43 C 0.06524(17) 0.9829(5) 0.3895(2) 0.0644(17) Uani 1 1 d . U . . .
H43 H 0.064278 1.052891 0.404821 0.077 Uiso 1 1 calc R U . . .
C44 C 0.09279(14) 0.9441(4) 0.3736(2) 0.0495(14) Uani 1 1 d . U . . .
H44 H 0.110769 0.987550 0.378690 0.059 Uiso 1 1 calc R U . . .
C45D C 0.2187(3) 0.5498(8) 0.2919(7) 0.049(4) Uani 0.379(8) 1 d G U P B 2
C46D C 0.2408(2) 0.4722(11) 0.2849(6) 0.054(3) Uani 0.379(8) 1 d G U P B 2
C47D C 0.2326(3) 0.3638(10) 0.2804(6) 0.052(4) Uani 0.379(8) 1 d G U P B 2
C48D C 0.2023(3) 0.3331(8) 0.2830(6) 0.047(3) Uani 0.379(8) 1 d G U P B 2
C49D C 0.1802(2) 0.4106(9) 0.2900(6) 0.045(3) Uani 0.379(8) 1 d G U P B 2
C50D C 0.1884(3) 0.5190(9) 0.2944(7) 0.038(3) Uani 0.379(8) 1 d G U P B 2
C51D C 0.0938(3) 0.4414(10) 0.2845(9) 0.048(3) Uani 0.379(8) 1 d G U P B 2
C52D C 0.0848(3) 0.3359(12) 0.2931(8) 0.053(3) Uani 0.379(8) 1 d G U P B 2
C53D C 0.1068(3) 0.2554(9) 0.3038(7) 0.057(3) Uani 0.379(8) 1 d G U P B 2
C54D C 0.1378(3) 0.2804(9) 0.3059(6) 0.058(3) Uani 0.379(8) 1 d G U P B 2
C55D C 0.1469(3) 0.3860(10) 0.2973(7) 0.038(3) Uani 0.379(8) 1 d G U P B 2
C56D C 0.1249(3) 0.4665(8) 0.2866(8) 0.041(3) Uani 0.379(8) 1 d G U P B 2
C57A C 0.1307(8) 0.571(2) 0.288(3) 0.041(4) Uani 0.437(8) 1 d D U P B 1
C57D C 0.1335(9) 0.579(3) 0.290(3) 0.042(4) Uani 0.379(8) 1 d D U P B 2
C57B C 0.1235(11) 0.5585(17) 0.293(2) 0.043(4) Uani 0.180(4) 1 d D U P B 3
C58D C 0.1602(12) 0.5883(16) 0.3005(17) 0.041(4) Uani 0.379(8) 1 d D U P B 2
C58B C 0.1551(14) 0.597(3) 0.295(3) 0.042(4) Uani 0.180(4) 1 d D U P B 3
C58A C 0.1642(8) 0.5860(11) 0.2941(15) 0.042(4) Uani 0.437(8) 1 d D U P B 1
C59 C -0.1197(2) 0.6738(6) 0.4469(2) 0.086(2) Uani 1 1 d . U . . .
H59A H -0.131489 0.623219 0.467317 0.103 Uiso 1 1 calc R U . . .
H59B H -0.098564 0.677512 0.466015 0.103 Uiso 1 1 calc R U . . .
C60 C -0.1342(2) 0.7855(7) 0.4492(3) 0.104(3) Uani 1 1 d . U . . .
H60A H -0.155238 0.784371 0.429726 0.125 Uiso 1 1 calc R U . . .
H60B H -0.121909 0.838786 0.431266 0.125 Uiso 1 1 calc R U . . .
C61 C -0.1355(2) 0.8191(7) 0.5088(3) 0.115(3) Uani 1 1 d . U . . .
H61 H -0.124784 0.783943 0.539233 0.138 Uiso 1 1 calc R U . . .
C62 C -0.1548(3) 0.9087(10) 0.5114(4) 0.171(5) Uani 1 1 d . U . . .
H62A H -0.147051 0.968870 0.491376 0.257 Uiso 1 1 calc R U . . .
H62B H -0.155121 0.929787 0.549242 0.257 Uiso 1 1 calc R U . . .
H62C H -0.175644 0.890062 0.495561 0.257 Uiso 1 1 calc R U . . .
C63 C -0.14883(16) 0.6259(5) 0.3597(2) 0.0642(17) Uani 1 1 d . U . . .
H63A H -0.146863 0.606992 0.321685 0.077 Uiso 1 1 calc R U . . .
H63B H -0.156879 0.700557 0.359952 0.077 Uiso 1 1 calc R U . . .
C64 C -0.1726(2) 0.5508(6) 0.3799(4) 0.102(3) Uani 1 1 d . U . . .
H64A H -0.171222 0.555151 0.419704 0.123 Uiso 1 1 calc R U . . .
H64B H -0.168222 0.475386 0.369976 0.123 Uiso 1 1 calc R U . . .
C65 C -0.2062(2) 0.5832(7) 0.3542(4) 0.107(3) Uani 1 1 d . U . . .
H65A H -0.206094 0.606568 0.316290 0.128 Uiso 1 1 calc R U . . .
H65B H -0.220401 0.521022 0.354986 0.128 Uiso 1 1 calc R U . . .
C66 C -0.2157(2) 0.6696(8) 0.3862(4) 0.128(4) Uani 1 1 d . U . . .
H66A H -0.236737 0.691039 0.372661 0.192 Uiso 1 1 calc R U . . .
H66B H -0.201848 0.731261 0.384103 0.192 Uiso 1 1 calc R U . . .
H66C H -0.215005 0.646010 0.423823 0.192 Uiso 1 1 calc R U . . .
C67 C -0.09828(15) 0.6986(7) 0.3593(3) 0.086(2) Uani 1 1 d . U . . .
H67A H -0.109250 0.768054 0.352434 0.103 Uiso 1 1 calc R U . . .
H67B H -0.096154 0.665354 0.323781 0.103 Uiso 1 1 calc R U . . .
C68 C -0.06580(18) 0.7219(10) 0.3884(4) 0.130(4) Uani 1 1 d . U . . .
H68A H -0.067660 0.760271 0.422649 0.156 Uiso 1 1 calc R U . . .
H68B H -0.055031 0.652709 0.397190 0.156 Uiso 1 1 calc R U . . .
C69 C -0.04683(18) 0.7905(10) 0.3533(4) 0.125(4) Uani 1 1 d . U . . .
H69A H -0.058236 0.857168 0.341728 0.150 Uiso 1 1 calc R U . . .
H69B H -0.027131 0.811498 0.374295 0.150 Uiso 1 1 calc R U . . .
C70 C -0.0406(2) 0.7248(9) 0.3039(3) 0.112(3) Uani 1 1 d . U . . .
H70A H -0.033607 0.772989 0.276711 0.167 Uiso 1 1 calc R U . . .
H70B H -0.059578 0.688402 0.288799 0.167 Uiso 1 1 calc R U . . .
H70C H -0.024721 0.670726 0.314571 0.167 Uiso 1 1 calc R U . . .
C71B C -0.1101(3) 0.5041(6) 0.3962(3) 0.064(3) Uani 0.615(8) 1 d D U P A 2
H71C H -0.088610 0.497318 0.413450 0.076 Uiso 0.615(8) 1 calc R U P A 2
H71D H -0.123551 0.472177 0.421157 0.076 Uiso 0.615(8) 1 calc R U P A 2
C71A C -0.0967(4) 0.5314(12) 0.4048(5) 0.064(3) Uani 0.385(8) 1 d D U P A 1
H71A H -0.107010 0.478956 0.426682 0.076 Uiso 0.385(8) 1 calc R U P A 1
H71B H -0.077811 0.557125 0.426681 0.076 Uiso 0.385(8) 1 calc R U P A 1
C72A C -0.0882(5) 0.4756(11) 0.3530(5) 0.074(3) Uani 0.385(8) 1 d D U P A 1
H72A H -0.069707 0.509299 0.340840 0.088 Uiso 0.385(8) 1 calc R U P A 1
H72B H -0.105382 0.481122 0.323536 0.088 Uiso 0.385(8) 1 calc R U P A 1
C72B C -0.1133(3) 0.4368(7) 0.3446(4) 0.074(3) Uani 0.615(8) 1 d D U P A 2
H72C H -0.100975 0.469995 0.318040 0.088 Uiso 0.615(8) 1 calc R U P A 2
H72D H -0.135051 0.435850 0.328694 0.088 Uiso 0.615(8) 1 calc R U P A 2
C73B C -0.1019(2) 0.3173(7) 0.3567(5) 0.078(4) Uani 0.615(8) 1 d D U P A 2
H73C H -0.109459 0.289473 0.389929 0.093 Uiso 0.615(8) 1 calc R U P A 2
H73D H -0.109068 0.268810 0.326236 0.093 Uiso 0.615(8) 1 calc R U P A 2
C73A C -0.0819(5) 0.3555(11) 0.3688(7) 0.080(5) Uani 0.385(8) 1 d D U P A 1
H73A H -0.069975 0.351453 0.405008 0.096 Uiso 0.385(8) 1 calc R U P A 1
H73B H -0.101563 0.316900 0.370059 0.096 Uiso 0.385(8) 1 calc R U P A 1
C74B C -0.0664(2) 0.3258(14) 0.3639(6) 0.114(5) Uani 0.615(8) 1 d D U P A 2
H74D H -0.059781 0.374292 0.336428 0.171 Uiso 0.615(8) 1 calc R U P A 2
H74E H -0.057425 0.254069 0.360080 0.171 Uiso 0.615(8) 1 calc R U P A 2
H74F H -0.059380 0.354499 0.399914 0.171 Uiso 0.615(8) 1 calc R U P A 2
C74A C -0.0637(7) 0.3024(18) 0.3271(10) 0.155(10) Uani 0.385(8) 1 d D U P A 1
H74A H -0.075899 0.304025 0.291613 0.233 Uiso 0.385(8) 1 calc R U P A 1
H74B H -0.059122 0.227319 0.337606 0.233 Uiso 0.385(8) 1 calc R U P A 1
H74C H -0.044413 0.341789 0.325490 0.233 Uiso 0.385(8) 1 calc R U P A 1
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'
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'
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
F17 Sb1 C1 82.62(13) . . ?
F17 Sb1 C7 172.44(15) . . ?
O1 Sb1 F17 76.53(11) . . ?
O1 Sb1 O2 77.79(13) . . ?
O1 Sb1 C1 156.31(15) . . ?
O1 Sb1 C7 98.47(15) . . ?
O1 Sb1 C13 88.37(19) . . ?
O2 Sb1 F17 83.81(12) . . ?
O2 Sb1 C1 89.00(16) . . ?
O2 Sb1 C7 89.61(16) . . ?
O2 Sb1 C13 165.38(19) . . ?
C7 Sb1 C1 101.05(17) . . ?
C13 Sb1 F17 88.44(15) . . ?
C13 Sb1 C1 102.3(2) . . ?
C13 Sb1 C7 97.15(18) . . ?
F17 Sb2 C2 82.85(14) . . ?
F17 Sb2 C58B 70.0(18) . . ?
O3 Sb2 F17 79.04(11) . . ?
O3 Sb2 O4 76.67(15) . . ?
O3 Sb2 C2 157.36(15) . . ?
O3 Sb2 C33 95.13(15) . . ?
O3 Sb2 C39 88.85(17) . . ?
O3 Sb2 C58B 48.3(9) . . ?
O4 Sb2 F17 81.48(12) . . ?
O4 Sb2 C2 87.36(16) . . ?
O4 Sb2 C33 92.05(16) . . ?
O4 Sb2 C39 161.61(17) . . ?
O4 Sb2 C58B 29.9(11) . . ?
C2 Sb2 C58B 112.3(10) . . ?
C33 Sb2 F17 172.11(14) . . ?
C33 Sb2 C2 101.45(17) . . ?
C33 Sb2 C58B 102.1(18) . . ?
C39 Sb2 F17 84.70(14) . . ?
C39 Sb2 C2 102.94(19) . . ?
C39 Sb2 C33 100.61(18) . . ?
C39 Sb2 C58B 132.7(12) . . ?
F1B C19B C20B 114(2) . . ?
F1B C19B C24B 126(2) . . ?
C24B C19B C20B 120.3(19) . . ?
F2B C20B C19B 118(2) . . ?
F2B C20B C21B 124(2) . . ?
C21B C20B C19B 117.9(19) . . ?
F3B C21B C22B 118(2) . . ?
C20B C21B F3B 119(2) . . ?
C20B C21B C22B 122.3(19) . . ?
F4B C22B C21B 116.9(18) . . ?
F4B C22B C23B 122.3(19) . . ?
C21B C22B C23B 120.7(18) . . ?
C22B C23B C24B 118.1(18) . . ?
C22B C23B C29B 123.0(19) . . ?
C24B C23B C29B 118.7(18) . . ?
C19B C24B C23B 120(2) . . ?
C19B C24B C28 105.4(17) . . ?
C23B C24B C28 134.0(18) . . ?
F8B C25B C26B 115(2) . . ?
F8B C25B C30B 125(2) . . ?
C30B C25B C26B 120(2) . . ?
F7B C26B C25B 119(2) . . ?
F7B C26B C27B 123(2) . . ?
C27B C26B C25B 118(2) . . ?
F6B C27B C26B 117(2) . . ?
F6B C27B C28B 120(2) . . ?
C28B C27B C26B 122(2) . . ?
F5B C28B C27B 117(2) . . ?
F5B C28B C29B 123(2) . . ?
C27B C28B C29B 120(2) . . ?
C28B C29B C23B 123.2(19) . . ?
C28B C29B C30B 117.4(18) . . ?
C30B C29B C23B 119.3(19) . . ?
C25B C30B C29B 122(2) . . ?
C25B C30B C27 132.2(18) . . ?
C29B C30B C27 106.1(16) . . ?
F1A C19A C20A 115.3(9) . . ?
F1A C19A C24A 121.6(8) . . ?
C20A C19A C24A 123.1(8) . . ?
F2A C20A C19A 121.6(8) . . ?
F2A C20A C21A 119.9(7) . . ?
C19A C20A C21A 118.4(8) . . ?
F3A C21A C20A 119.4(8) . . ?
F3A C21A C22A 120.3(8) . . ?
C22A C21A C20A 120.3(7) . . ?
F4A C22A C21A 116.1(7) . . ?
F4A C22A C23A 121.3(8) . . ?
C21A C22A C23A 122.5(7) . . ?
C22A C23A C24A 117.0(7) . . ?
C22A C23A C29A 124.7(7) . . ?
C24A C23A C29A 118.2(6) . . ?
C19A C24A C23A 118.0(7) . . ?
C19A C24A C28 124.4(6) . . ?
C23A C24A C28 117.3(6) . . ?
F8A C25A C26A 117.3(7) . . ?
F8A C25A C30A 121.5(6) . . ?
C26A C25A C30A 121.2(7) . . ?
F7A C26A C25A 120.0(8) . . ?
F7A C26A C27A 120.0(7) . . ?
C27A C26A C25A 119.9(8) . . ?
F6A C27A C26A 119.5(9) . . ?
F6A C27A C28A 119.3(9) . . ?
C26A C27A C28A 121.1(7) . . ?
F5A C28A C27A 116.4(7) . . ?
F5A C28A C29A 122.1(8) . . ?
C27A C28A C29A 121.2(8) . . ?
C28A C29A C23A 123.8(7) . . ?
C28A C29A C30A 118.5(7) . . ?
C30A C29A C23A 117.7(6) . . ?
C25A C30A C29A 118.0(6) . . ?
C25A C30A C27 119.7(6) . . ?
C27 C30A C29A 121.9(6) . . ?
F9B C45B C46B 114.4(16) . . ?
F9B C45B C50B 125.5(15) . . ?
C46B C45B C50B 120.0 . . ?
F10B C46B C45B 118.3(14) . . ?
F10B C46B C47B 121.7(14) . . ?
C45B C46B C47B 120.0 . . ?
F11B C47B C46B 115.2(15) . . ?
F11B C47B C48B 124.8(15) . . ?
C48B C47B C46B 120.0 . . ?
C47B C48B F12B 121.0(12) . . ?
C49B C48B F12B 118.2(12) . . ?
C49B C48B C47B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B C55B 121.9(10) . . ?
C50B C49B C55B 116.6(10) . . ?
C45B C50B C58B 112(2) . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B C58B 126.9(18) . . ?
F16B C51B C52B 115.4(13) . . ?
F16B C51B C56B 124.6(13) . . ?
C52B C51B C56B 120.0 . . ?
F15B C52B C51B 120.1(13) . . ?
F15B C52B C53B 119.8(13) . . ?
C51B C52B C53B 120.0 . . ?
F14B C53B C52B 118.4(15) . . ?
F14B C53B C54B 120.9(14) . . ?
C54B C53B C52B 120.0 . . ?
F13B C54B C53B 113.6(15) . . ?
F13B C54B C55B 123.9(15) . . ?
C53B C54B C55B 120.0 . . ?
C54B C55B C49B 121.1(10) . . ?
C56B C55B C49B 116.5(11) . . ?
C56B C55B C54B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C57B C56B C51B 131.3(15) . . ?
C57B C56B C55B 108.6(16) . . ?
F9A C45A C46A 117.1(9) . . ?
F9A C45A C50A 122.7(9) . . ?
C46A C45A C50A 120.0 . . ?
F10A C46A C45A 120.6(8) . . ?
F10A C46A C47A 119.3(8) . . ?
C47A C46A C45A 120.0 . . ?
F11A C47A C46A 118.1(9) . . ?
F11A C47A C48A 121.9(9) . . ?
C46A C47A C48A 120.0 . . ?
F12A C48A C47A 115.1(9) . . ?
F12A C48A C49A 122.8(9) . . ?
C47A C48A C49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A C55A 120.7(6) . . ?
C50A C49A C55A 119.2(6) . . ?
C49A C50A C45A 120.0 . . ?
C58A C50A C45A 113.0(12) . . ?
C58A C50A C49A 126.3(13) . . ?
F16A C51A C52A 115.1(11) . . ?
F16A C51A C56A 124.8(11) . . ?
C52A C51A C56A 120.0 . . ?
F15A C52A C51A 119.7(9) . . ?
F15A C52A C53A 120.2(9) . . ?
C53A C52A C51A 120.0 . . ?
F14A C53A C52A 118.9(9) . . ?
F14A C53A C54A 120.7(9) . . ?
C52A C53A C54A 120.0 . . ?
F13A C54A C53A 114.3(9) . . ?
F13A C54A C55A 121.7(8) . . ?
C53A C54A C55A 120.0 . . ?
C54A C55A C49A 122.5(7) . . ?
C56A C55A C49A 117.3(7) . . ?
C56A C55A C54A 120.0 . . ?
C51A C56A C57A 120.2(11) . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A C57A 119.8(11) . . ?
Sb1 F17 Sb2 126.30(12) . . ?
C28 O1 Sb1 111.0(3) . . ?
C27 O2 Sb1 111.5(3) . . ?
C57A O3 Sb2 111.7(19) . . ?
C57D O3 Sb2 105(2) . . ?
C57B O3 Sb2 122(2) . . ?
C58D O4 Sb2 109(2) . . ?
C58B O4 Sb2 100(3) . . ?
C58A O4 Sb2 118.4(15) . . ?
C63 N155 C59 108.6(5) . . ?
C63 N155 C67 105.8(4) . . ?
C63 N155 C71B 103.6(6) . . ?
C63 N155 C71A 129.3(9) . . ?
C67 N155 C59 108.8(6) . . ?
C67 N155 C71B 120.4(7) . . ?
C71B N155 C59 108.9(5) . . ?
C71A N155 C59 100.1(6) . . ?
C71A N155 C67 102.9(9) . . ?
C2 C1 Sb1 124.3(3) . . ?
C6 C1 Sb1 117.2(3) . . ?
C6 C1 C2 118.4(4) . . ?
C1 C2 Sb2 123.8(3) . . ?
C3 C2 Sb2 116.6(3) . . ?
C3 C2 C1 119.6(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 H6 119.1 . . ?
C8 C7 Sb1 120.9(4) . . ?
C12 C7 Sb1 120.0(4) . . ?
C12 C7 C8 118.9(5) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.8(5) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 Sb1 122.5(4) . . ?
C18 C13 Sb1 119.0(4) . . ?
C18 C13 C14 118.1(5) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(7) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(8) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.5(7) . . ?
C17 C18 H18 119.2 . . ?
O2 C27 C30B 101.2(9) . . ?
O2 C27 C30A 125.1(5) . . ?
O2 C27 C28 117.5(4) . . ?
C28 C27 C30B 140.2(10) . . ?
C28 C27 C30A 117.3(5) . . ?
O1 C28 C24B 144.7(11) . . ?
O1 C28 C24A 119.2(5) . . ?
O1 C28 C27 117.2(4) . . ?
C27 C28 C24B 98.0(10) . . ?
C27 C28 C24A 123.0(5) . . ?
C34 C33 Sb2 121.5(3) . . ?
C34 C33 C38 119.1(4) . . ?
C38 C33 Sb2 119.4(4) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 119.8(5) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 Sb2 121.4(4) . . ?
C44 C39 Sb2 119.4(4) . . ?
C44 C39 C40 119.2(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(6) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(6) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 120.5(6) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
F9D C45D C46D 114.9(12) . . ?
F9D C45D C50D 125.0(12) . . ?
C46D C45D C50D 120.0 . . ?
F10D C46D C45D 121.3(10) . . ?
F10D C46D C47D 118.7(10) . . ?
C45D C46D C47D 120.0 . . ?
F11D C47D C46D 118.7(11) . . ?
F11D C47D C48D 121.0(11) . . ?
C48D C47D C46D 120.0 . . ?
F12D C48D C47D 113.9(11) . . ?
F12D C48D C49D 125.4(11) . . ?
C47D C48D C49D 120.0 . . ?
C48D C49D C50D 120.0 . . ?
C48D C49D C55D 124.6(8) . . ?
C50D C49D C55D 115.2(8) . . ?
C45D C50D C58D 129.7(10) . . ?
C49D C50D C45D 120.0 . . ?
C49D C50D C58D 110.3(10) . . ?
F16D C51D C52D 115.9(12) . . ?
F16D C51D C56D 124.1(12) . . ?
C52D C51D C56D 120.0 . . ?
F15D C52D C51D 118.4(12) . . ?
F15D C52D C53D 121.3(12) . . ?
C51D C52D C53D 120.0 . . ?
F14D C53D C52D 120.7(12) . . ?
F14D C53D C54D 119.2(12) . . ?
C52D C53D C54D 120.0 . . ?
F13D C54D C53D 118.4(11) . . ?
F13D C54D C55D 120.7(10) . . ?
C55D C54D C53D 120.0 . . ?
C54D C55D C49D 120.2(9) . . ?
C54D C55D C56D 120.0 . . ?
C56D C55D C49D 119.0(9) . . ?
C51D C56D C57D 117.7(15) . . ?
C55D C56D C51D 120.0 . . ?
C55D C56D C57D 120.7(14) . . ?
O3 C57A C56A 120(3) . . ?
O3 C57A C58A 119(3) . . ?
C58A C57A C56A 120.9(11) . . ?
O3 C57D C56D 123(4) . . ?
C58D C57D O3 126(4) . . ?
C58D C57D C56D 110.8(15) . . ?
C56B C57B O3 118(3) . . ?
C56B C57B C58B 151(2) . . ?
O3 C57B C58B 91(3) . . ?
O4 C58D C50D 105(3) . . ?
C57D C58D O4 116(4) . . ?
C57D C58D C50D 136(2) . . ?
C50B C58B Sb2 163(5) . . ?
O4 C58B Sb2 50(2) . . ?
O4 C58B C50B 127(4) . . ?
O4 C58B C57B 138(6) . . ?
C57B C58B Sb2 89(4) . . ?
C57B C58B C50B 93.5(11) . . ?
C50A C58A C57A 114.9(14) . . ?
O4 C58A C50A 135(3) . . ?
O4 C58A C57A 109(2) . . ?
N155 C59 H59A 108.0 . . ?
N155 C59 H59B 108.0 . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 N155 117.0(5) . . ?
C60 C59 H59A 108.0 . . ?
C60 C59 H59B 108.0 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C59 C60 C61 109.9(6) . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
C60 C61 H61 124.8 . . ?
C62 C61 C60 110.3(8) . . ?
C62 C61 H61 124.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N155 C63 H63A 108.1 . . ?
N155 C63 H63B 108.1 . . ?
N155 C63 C64 116.7(6) . . ?
H63A C63 H63B 107.3 . . ?
C64 C63 H63A 108.1 . . ?
C64 C63 H63B 108.1 . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
C63 C64 C65 110.5(6) . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C64 C65 H65A 110.5 . . ?
C64 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 C64 106.3(8) . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N155 C67 H67A 108.6 . . ?
N155 C67 H67B 108.6 . . ?
N155 C67 C68 114.4(6) . . ?
H67A C67 H67B 107.6 . . ?
C68 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.4(7) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 109.9 . . ?
C68 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 C68 108.9(10) . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N155 C71B H71C 108.1 . . ?
N155 C71B H71D 108.1 . . ?
H71C C71B H71D 107.3 . . ?
C72B C71B N155 116.8(6) . . ?
C72B C71B H71C 108.1 . . ?
C72B C71B H71D 108.1 . . ?
N155 C71A H71A 109.7 . . ?
N155 C71A H71B 109.7 . . ?
N155 C71A C72A 110.0(8) . . ?
H71A C71A H71B 108.2 . . ?
C72A C71A H71A 109.7 . . ?
C72A C71A H71B 109.7 . . ?
C71A C72A H72A 110.6 . . ?
C71A C72A H72B 110.6 . . ?
C71A C72A C73A 105.6(8) . . ?
H72A C72A H72B 108.8 . . ?
C73A C72A H72A 110.6 . . ?
C73A C72A H72B 110.6 . . ?
C71B C72B H72C 109.5 . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B C73B 110.8(6) . . ?
H72C C72B H72D 108.1 . . ?
C73B C72B H72C 109.5 . . ?
C73B C72B H72D 109.5 . . ?
C72B C73B H73C 110.9 . . ?
C72B C73B H73D 110.9 . . ?
H73C C73B H73D 108.9 . . ?
C74B C73B C72B 104.4(8) . . ?
C74B C73B H73C 110.9 . . ?
C74B C73B H73D 110.9 . . ?
C72A C73A H73A 109.8 . . ?
C72A C73A H73B 109.8 . . ?
H73A C73A H73B 108.3 . . ?
C74A C73A C72A 109.3(10) . . ?
C74A C73A H73A 109.8 . . ?
C74A C73A H73B 109.8 . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 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 F17 2.128(2) . ?
Sb1 O1 2.064(3) . ?
Sb1 O2 2.064(3) . ?
Sb1 C1 2.150(4) . ?
Sb1 C7 2.146(5) . ?
Sb1 C13 2.126(5) . ?
Sb2 F17 2.140(2) . ?
Sb2 O3 2.060(3) . ?
Sb2 O4 2.066(3) . ?
Sb2 C2 2.143(4) . ?
Sb2 C33 2.138(4) . ?
Sb2 C39 2.125(5) . ?
Sb2 C58B 2.66(6) . ?
F1B C19B 1.30(3) . ?
F2B C20B 1.31(3) . ?
F3B C21B 1.35(2) . ?
F4B C22B 1.35(2) . ?
F5B C28B 1.33(3) . ?
F6B C27B 1.36(2) . ?
F7B C26B 1.35(3) . ?
F8B C25B 1.35(3) . ?
C19B C20B 1.43(2) . ?
C19B C24B 1.38(3) . ?
C20B C21B 1.35(3) . ?
C21B C22B 1.38(3) . ?
C22B C23B 1.40(2) . ?
C23B C24B 1.40(2) . ?
C23B C29B 1.47(2) . ?
C25B C26B 1.40(3) . ?
C25B C30B 1.38(3) . ?
C26B C27B 1.38(3) . ?
C27B C28B 1.37(3) . ?
C28B C29B 1.40(2) . ?
C29B C30B 1.41(2) . ?
F1A C19A 1.353(10) . ?
F2A C20A 1.341(9) . ?
F3A C21A 1.341(8) . ?
F4A C22A 1.344(9) . ?
F5A C28A 1.337(9) . ?
F6A C27A 1.347(9) . ?
F7A C26A 1.344(9) . ?
F8A C25A 1.334(9) . ?
C19A C20A 1.368(12) . ?
C19A C24A 1.392(12) . ?
C20A C21A 1.382(11) . ?
C21A C22A 1.360(12) . ?
C22A C23A 1.399(10) . ?
C23A C24A 1.426(9) . ?
C23A C29A 1.471(10) . ?
C25A C26A 1.372(9) . ?
C25A C30A 1.411(9) . ?
C26A C27A 1.360(12) . ?
C27A C28A 1.368(12) . ?
C28A C29A 1.389(9) . ?
C29A C30A 1.424(9) . ?
F9B C45B 1.34(2) . ?
F10B C46B 1.32(2) . ?
F11B C47B 1.338(19) . ?
F12B C48B 1.411(18) . ?
F13B C54B 1.33(2) . ?
F14B C53B 1.345(18) . ?
F15B C52B 1.35(2) . ?
F16B C51B 1.34(2) . ?
C45B C46B 1.3900 . ?
C45B C50B 1.3900 . ?
C46B C47B 1.3900 . ?
C47B C48B 1.3900 . ?
C48B C49B 1.3900 . ?
C49B C50B 1.3900 . ?
C49B C55B 1.527(16) . ?
C50B C58B 1.58(5) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C53B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C56B C57B 1.30(5) . ?
F9A C45A 1.317(12) . ?
F10A C46A 1.334(13) . ?
F11A C47A 1.334(11) . ?
F12A C48A 1.374(13) . ?
F13A C54A 1.357(13) . ?
F14A C53A 1.340(12) . ?
F15A C52A 1.346(14) . ?
F16A C51A 1.322(17) . ?
C45A C46A 1.3900 . ?
C45A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C55A 1.496(10) . ?
C50A C58A 1.38(3) . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.51(4) . ?
F9D C45D 1.320(15) . ?
F10D C46D 1.340(15) . ?
F11D C47D 1.353(13) . ?
F12D C48D 1.333(16) . ?
F13D C54D 1.384(17) . ?
F14D C53D 1.317(16) . ?
F15D C52D 1.35(2) . ?
F16D C51D 1.36(2) . ?
O1 C28 1.328(6) . ?
O2 C27 1.340(6) . ?
O3 C57A 1.355(8) . ?
O3 C57D 1.358(8) . ?
O3 C57B 1.347(9) . ?
O4 C58D 1.344(8) . ?
O4 C58B 1.349(9) . ?
O4 C58A 1.341(8) . ?
N155 C59 1.553(8) . ?
N155 C63 1.479(8) . ?
N155 C67 1.517(8) . ?
N155 C71B 1.538(8) . ?
N155 C71A 1.498(9) . ?
C1 C2 1.403(6) . ?
C1 C6 1.384(6) . ?
C2 C3 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 C12 1.380(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.348(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 C18 1.383(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.426(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.333(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(8) . ?
C18 H18 0.9500 . ?
C27 C30B 1.62(3) . ?
C27 C30A 1.414(8) . ?
C27 C28 1.359(7) . ?
C28 C24B 1.40(2) . ?
C28 C24A 1.457(8) . ?
C33 C34 1.379(7) . ?
C33 C38 1.389(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.348(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(7) . ?
C39 C44 1.372(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.355(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(8) . ?
C44 H44 0.9500 . ?
C45D C46D 1.3900 . ?
C45D C50D 1.3900 . ?
C46D C47D 1.3900 . ?
C47D C48D 1.3900 . ?
C48D C49D 1.3900 . ?
C49D C50D 1.3900 . ?
C49D C55D 1.520(13) . ?
C50D C58D 1.53(5) . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C53D C54D 1.3900 . ?
C54D C55D 1.3900 . ?
C55D C56D 1.3900 . ?
C56D C57D 1.44(5) . ?
C57A C58A 1.47(6) . ?
C57D C58D 1.17(7) . ?
C57B C58B 1.46(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.526(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.553(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.523(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.588(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.425(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.547(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.532(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.527(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71B C72B 1.525(7) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A C72A 1.549(9) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C72A C73A 1.555(9) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C72B C73B 1.579(8) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.548(9) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.528(9) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
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
Sb1 O1 C28 C24B 163(2) . . . . ?
Sb1 O1 C28 C24A 149.4(4) . . . . ?
Sb1 O1 C28 C27 -22.1(5) . . . . ?
Sb1 O2 C27 C30B 179.4(13) . . . . ?
Sb1 O2 C27 C30A -174.4(4) . . . . ?
Sb1 O2 C27 C28 8.5(5) . . . . ?
Sb1 C1 C2 Sb2 -2.5(6) . . . . ?
Sb1 C1 C2 C3 178.5(4) . . . . ?
Sb1 C1 C6 C5 -179.0(5) . . . . ?
Sb1 C7 C8 C9 -178.1(5) . . . . ?
Sb1 C7 C12 C11 175.6(5) . . . . ?
Sb1 C13 C14 C15 -170.9(4) . . . . ?
Sb1 C13 C18 C17 171.3(4) . . . . ?
Sb2 O3 C57A C56A 150(3) . . . . ?
Sb2 O3 C57A C58A -22(6) . . . . ?
Sb2 O3 C57D C56D 158(5) . . . . ?
Sb2 O3 C57D C58D -14(8) . . . . ?
Sb2 O3 C57B C56B 144(3) . . . . ?
Sb2 O3 C57B C58B -34(5) . . . . ?
Sb2 O4 C58D C50D -171.4(17) . . . . ?
Sb2 O4 C58D C57D 25(5) . . . . ?
Sb2 O4 C58B C50B -159(6) . . . . ?
Sb2 O4 C58B C57B 4(10) . . . . ?
Sb2 O4 C58A C50A -153(3) . . . . ?
Sb2 O4 C58A C57A 12(4) . . . . ?
Sb2 C2 C3 C4 -177.6(5) . . . . ?
Sb2 C33 C34 C35 178.3(4) . . . . ?
Sb2 C33 C38 C37 -178.0(4) . . . . ?
Sb2 C39 C40 C41 -178.7(4) . . . . ?
Sb2 C39 C44 C43 177.7(4) . . . . ?
F1B C19B C20B F2B 1(5) . . . . ?
F1B C19B C20B C21B -174(4) . . . . ?
F1B C19B C24B C23B 178(4) . . . . ?
F1B C19B C24B C28 5(5) . . . . ?
F2B C20B C21B F3B 1(6) . . . . ?
F2B C20B C21B C22B -179(3) . . . . ?
F3B C21B C22B F4B -4(5) . . . . ?
F3B C21B C22B C23B 179(3) . . . . ?
F4B C22B C23B C24B -171(3) . . . . ?
F4B C22B C23B C29B 4(5) . . . . ?
F5B C28B C29B C23B 3(6) . . . . ?
F5B C28B C29B C30B -173(3) . . . . ?
F6B C27B C28B F5B 3(6) . . . . ?
F6B C27B C28B C29B 179(3) . . . . ?
F7B C26B C27B F6B -7(5) . . . . ?
F7B C26B C27B C28B -179(4) . . . . ?
F8B C25B C26B F7B 4(6) . . . . ?
F8B C25B C26B C27B -179(4) . . . . ?
F8B C25B C30B C29B -178(4) . . . . ?
F8B C25B C30B C27 4(8) . . . . ?
C19B C20B C21B F3B 175(3) . . . . ?
C19B C20B C21B C22B -5(6) . . . . ?
C20B C19B C24B C23B -3(5) . . . . ?
C20B C19B C24B C28 -176(3) . . . . ?
C20B C21B C22B F4B 175(3) . . . . ?
C20B C21B C22B C23B -2(6) . . . . ?
C21B C22B C23B C24B 6(5) . . . . ?
C21B C22B C23B C29B -179(3) . . . . ?
C22B C23B C24B C19B -4(5) . . . . ?
C22B C23B C24B C28 167(3) . . . . ?
C22B C23B C29B C28B 26(6) . . . . ?
C22B C23B C29B C30B -158(3) . . . . ?
C23B C29B C30B C25B 174(4) . . . . ?
C23B C29B C30B C27 -8(4) . . . . ?
C24B C19B C20B F2B -179(3) . . . . ?
C24B C19B C20B C21B 7(5) . . . . ?
C24B C23B C29B C28B -160(3) . . . . ?
C24B C23B C29B C30B 17(5) . . . . ?
C25B C26B C27B F6B 177(4) . . . . ?
C25B C26B C27B C28B 5(6) . . . . ?
C26B C25B C30B C29B 6(7) . . . . ?
C26B C25B C30B C27 -171(3) . . . . ?
C26B C27B C28B F5B 175(3) . . . . ?
C26B C27B C28B C29B -8(6) . . . . ?
C27B C28B C29B C23B -173(4) . . . . ?
C27B C28B C29B C30B 11(5) . . . . ?
C28B C29B C30B C25B -10(6) . . . . ?
C28B C29B C30B C27 168(3) . . . . ?
C29B C23B C24B C19B -179(3) . . . . ?
C29B C23B C24B C28 -8(6) . . . . ?
C30B C25B C26B F7B -180(4) . . . . ?
C30B C25B C26B C27B -3(7) . . . . ?
C30B C27 C28 C24B 20(3) . . . . ?
C30B C27 C28 O1 -157(2) . . . . ?
F1A C19A C20A F2A 5.7(15) . . . . ?
F1A C19A C20A C21A -172.5(8) . . . . ?
F1A C19A C24A C23A 177.4(9) . . . . ?
F1A C19A C24A C28 3.0(16) . . . . ?
F2A C20A C21A F3A -3.8(11) . . . . ?
F2A C20A C21A C22A 178.7(7) . . . . ?
F3A C21A C22A F4A -4.7(11) . . . . ?
F3A C21A C22A C23A 178.8(7) . . . . ?
F4A C22A C23A C24A -167.6(6) . . . . ?
F4A C22A C23A C29A 10.0(11) . . . . ?
F5A C28A C29A C23A 6.9(11) . . . . ?
F5A C28A C29A C30A -170.2(6) . . . . ?
F6A C27A C28A F5A -2.8(11) . . . . ?
F6A C27A C28A C29A -177.2(7) . . . . ?
F7A C26A C27A F6A -2.2(12) . . . . ?
F7A C26A C27A C28A -178.4(7) . . . . ?
F8A C25A C26A F7A 1.0(10) . . . . ?
F8A C25A C26A C27A -175.7(7) . . . . ?
F8A C25A C30A C29A 178.5(6) . . . . ?
F8A C25A C30A C27 5.7(10) . . . . ?
C19A C20A C21A F3A 174.4(8) . . . . ?
C19A C20A C21A C22A -3.0(13) . . . . ?
C20A C19A C24A C23A 0.3(15) . . . . ?
C20A C19A C24A C28 -174.1(8) . . . . ?
C20A C21A C22A F4A 172.7(7) . . . . ?
C20A C21A C22A C23A -3.8(12) . . . . ?
C21A C22A C23A C24A 8.7(11) . . . . ?
C21A C22A C23A C29A -173.7(7) . . . . ?
C22A C23A C24A C19A -6.8(10) . . . . ?
C22A C23A C24A C28 168.0(6) . . . . ?
C22A C23A C29A C28A 24.1(10) . . . . ?
C22A C23A C29A C30A -158.8(7) . . . . ?
C23A C29A C30A C25A 178.6(6) . . . . ?
C23A C29A C30A C27 -8.7(10) . . . . ?
C24A C19A C20A F2A -177.0(8) . . . . ?
C24A C19A C20A C21A 4.7(15) . . . . ?
C24A C23A C29A C28A -158.4(7) . . . . ?
C24A C23A C29A C30A 18.8(9) . . . . ?
C25A C26A C27A F6A 174.5(7) . . . . ?
C25A C26A C27A C28A -1.8(13) . . . . ?
C26A C25A C30A C29A 1.5(10) . . . . ?
C26A C25A C30A C27 -171.3(7) . . . . ?
C26A C27A C28A F5A 173.5(7) . . . . ?
C26A C27A C28A C29A -1.0(12) . . . . ?
C27A C28A C29A C23A -179.0(7) . . . . ?
C27A C28A C29A C30A 3.9(11) . . . . ?
C28A C29A C30A C25A -4.1(10) . . . . ?
C28A C29A C30A C27 168.6(6) . . . . ?
C29A C23A C24A C19A 175.5(8) . . . . ?
C29A C23A C24A C28 -9.7(8) . . . . ?
C30A C25A C26A F7A 178.1(6) . . . . ?
C30A C25A C26A C27A 1.4(12) . . . . ?
C30A C27 C28 C24A 20.9(8) . . . . ?
C30A C27 C28 O1 -168.0(5) . . . . ?
F9B C45B C46B F10B 5(3) . . . . ?
F9B C45B C46B C47B -176(3) . . . . ?
F9B C45B C50B C49B 175(3) . . . . ?
F9B C45B C50B C58B 5(5) . . . . ?
F10B C46B C47B F11B 0(3) . . . . ?
F10B C46B C47B C48B 179(3) . . . . ?
F11B C47B C48B F12B -12(3) . . . . ?
F11B C47B C48B C49B 179(3) . . . . ?
F12B C48B C49B C50B -170(2) . . . . ?
F12B C48B C49B C55B 25(2) . . . . ?
F13B C54B C55B C49B 37(3) . . . . ?
F13B C54B C55B C56B -161(3) . . . . ?
F14B C53B C54B F13B -8(3) . . . . ?
F14B C53B C54B C55B -170(3) . . . . ?
F15B C52B C53B F14B -6(3) . . . . ?
F15B C52B C53B C54B -176(3) . . . . ?
F16B C51B C52B F15B -6(3) . . . . ?
F16B C51B C52B C53B 178(3) . . . . ?
F16B C51B C56B C55B -178(3) . . . . ?
F16B C51B C56B C57B 6(5) . . . . ?
C45B C46B C47B F11B -179(2) . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C45B C50B C58B Sb2 -87(12) . . . . ?
C45B C50B C58B O4 -15(8) . . . . ?
C45B C50B C58B C57B 176(4) . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
C46B C45B C50B C58B -170(4) . . . . ?
C46B C47B C48B F12B 169(2) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C47B C48B C49B C55B -165(2) . . . . ?
C48B C49B C50B C45B 0.0 . . . . ?
C48B C49B C50B C58B 169(4) . . . . ?
C48B C49B C55B C54B 1(3) . . . . ?
C48B C49B C55B C56B -161.9(16) . . . . ?
C49B C50B C58B Sb2 103(9) . . . . ?
C49B C50B C58B O4 176(5) . . . . ?
C49B C50B C58B C57B 7(7) . . . . ?
C49B C55B C56B C51B 163(2) . . . . ?
C49B C55B C56B C57B -20(4) . . . . ?
C50B C45B C46B F10B -179(3) . . . . ?
C50B C45B C46B C47B 0.0 . . . . ?
C50B C49B C55B C54B -165.3(14) . . . . ?
C50B C49B C55B C56B 32(2) . . . . ?
C51B C52B C53B F14B 171(3) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C51B C56B C57B O3 0(7) . . . . ?
C51B C56B C57B C58B 175(10) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C52B C51B C56B C57B -176(4) . . . . ?
C52B C53B C54B F13B 163(3) . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C49B -162(2) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C54B C55B C56B C57B 177(3) . . . . ?
C55B C49B C50B C45B 166(2) . . . . ?
C55B C49B C50B C58B -25(5) . . . . ?
C55B C56B C57B O3 -176(4) . . . . ?
C55B C56B C57B C58B -1(13) . . . . ?
C56B C51B C52B F15B 176(3) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C56B C57B C58B Sb2 -154(11) . . . . ?
C56B C57B C58B C50B 9(14) . . . . ?
C56B C57B C58B O4 -158(8) . . . . ?
F9A C45A C46A F10A 6.3(15) . . . . ?
F9A C45A C46A C47A -175.2(15) . . . . ?
F9A C45A C50A C49A 175.0(16) . . . . ?
F9A C45A C50A C58A 4(2) . . . . ?
F10A C46A C47A F11A -4.8(12) . . . . ?
F10A C46A C47A C48A 178.5(11) . . . . ?
F11A C47A C48A F12A -12.4(12) . . . . ?
F11A C47A C48A C49A -176.6(12) . . . . ?
F12A C48A C49A C50A -162.9(11) . . . . ?
F12A C48A C49A C55A 19.5(13) . . . . ?
F13A C54A C55A C49A 28.7(16) . . . . ?
F13A C54A C55A C56A -156.3(14) . . . . ?
F14A C53A C54A F13A -14.6(15) . . . . ?
F14A C53A C54A C55A -172.6(15) . . . . ?
F15A C52A C53A F14A -11.9(18) . . . . ?
F15A C52A C53A C54A 175.4(17) . . . . ?
F16A C51A C52A F15A 7.8(19) . . . . ?
F16A C51A C52A C53A -176.8(17) . . . . ?
F16A C51A C56A C55A 176.4(19) . . . . ?
F16A C51A C56A C57A 0(3) . . . . ?
C45A C46A C47A F11A 176.7(12) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C45A C50A C58A O4 -21(4) . . . . ?
C45A C50A C58A C57A 174(3) . . . . ?
C46A C45A C50A C49A 0.0 . . . . ?
C46A C45A C50A C58A -171(2) . . . . ?
C46A C47A C48A F12A 164.2(11) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C47A C48A C49A C55A -177.6(12) . . . . ?
C48A C49A C50A C45A 0.0 . . . . ?
C48A C49A C50A C58A 170(2) . . . . ?
C48A C49A C55A C54A 7.2(15) . . . . ?
C48A C49A C55A C56A -167.9(8) . . . . ?
C49A C50A C58A O4 168(2) . . . . ?
C49A C50A C58A C57A 3(4) . . . . ?
C49A C55A C56A C51A 175.2(12) . . . . ?
C49A C55A C56A C57A -8(3) . . . . ?
C50A C45A C46A F10A -178.5(11) . . . . ?
C50A C45A C46A C47A 0.0 . . . . ?
C50A C49A C55A C54A -170.5(8) . . . . ?
C50A C49A C55A C56A 14.4(12) . . . . ?
C51A C52A C53A F14A 172.7(14) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C56A C57A O3 4(6) . . . . ?
C51A C56A C57A C58A 176(3) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C52A C51A C56A C57A -177(3) . . . . ?
C52A C53A C54A F13A 158.0(13) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C49A -175.0(13) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C54A C55A C56A C57A 177(3) . . . . ?
C55A C49A C50A C45A 177.7(12) . . . . ?
C55A C49A C50A C58A -12(2) . . . . ?
C55A C56A C57A O3 -173(3) . . . . ?
C55A C56A C57A C58A -1(6) . . . . ?
C56A C51A C52A F15A -175.4(16) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C56A C57A C58A C50A 4(6) . . . . ?
C56A C57A C58A O4 -165(4) . . . . ?
F9D C45D C46D F10D 2.5(18) . . . . ?
F9D C45D C46D C47D -178.3(18) . . . . ?
F9D C45D C50D C49D 178(2) . . . . ?
F9D C45D C50D C58D 0(3) . . . . ?
F10D C46D C47D F11D -6.3(15) . . . . ?
F10D C46D C47D C48D 179.2(14) . . . . ?
F11D C47D C48D F12D -3.3(14) . . . . ?
F11D C47D C48D C49D -174.3(14) . . . . ?
F12D C48D C49D C50D -170.0(15) . . . . ?
F12D C48D C49D C55D 14.6(17) . . . . ?
F13D C54D C55D C49D 21.5(17) . . . . ?
F13D C54D C55D C56D -169.0(16) . . . . ?
F14D C53D C54D F13D -6.0(17) . . . . ?
F14D C53D C54D C55D -175.3(17) . . . . ?
F15D C52D C53D F14D -11(2) . . . . ?
F15D C52D C53D C54D 174.1(18) . . . . ?
F16D C51D C52D F15D 3.0(18) . . . . ?
F16D C51D C52D C53D 177.2(17) . . . . ?
F16D C51D C56D C55D -177.0(19) . . . . ?
F16D C51D C56D C57D 17(4) . . . . ?
O1 C28 C24B C19B -21(4) . . . . ?
O1 C28 C24B C23B 167(3) . . . . ?
O1 C28 C24A C19A -7.2(10) . . . . ?
O1 C28 C24A C23A 178.4(5) . . . . ?
O2 C27 C30B C25B -3(5) . . . . ?
O2 C27 C30B C29B 179(2) . . . . ?
O2 C27 C30A C25A -15.3(9) . . . . ?
O2 C27 C30A C29A 172.2(5) . . . . ?
O2 C27 C28 C24B -173.6(14) . . . . ?
O2 C27 C28 C24A -161.8(5) . . . . ?
O2 C27 C28 O1 9.3(6) . . . . ?
O3 C57A C58A C50A 175(4) . . . . ?
O3 C57A C58A O4 7(6) . . . . ?
O3 C57D C58D O4 -8(9) . . . . ?
O3 C57D C58D C50D -164(4) . . . . ?
O3 C57B C58B Sb2 21(3) . . . . ?
O3 C57B C58B C50B -175(4) . . . . ?
O3 C57B C58B O4 18(10) . . . . ?
N155 C59 C60 C61 177.5(8) . . . . ?
N155 C63 C64 C65 164.6(6) . . . . ?
N155 C67 C68 C69 176.3(8) . . . . ?
N155 C71B C72B C73B 175.1(9) . . . . ?
N155 C71A C72A C73A -151.6(15) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C2 C1 C6 C5 1.0(8) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 C1 -0.3(10) . . . . ?
C6 C1 C2 Sb2 177.4(4) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
C7 C8 C9 C10 3.0(10) . . . . ?
C8 C7 C12 C11 -0.9(8) . . . . ?
C8 C9 C10 C11 -1.9(11) . . . . ?
C9 C10 C11 C12 -0.6(11) . . . . ?
C10 C11 C12 C7 2.0(10) . . . . ?
C12 C7 C8 C9 -1.6(8) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C14 C13 C18 C17 -1.9(8) . . . . ?
C14 C15 C16 C17 -1.5(11) . . . . ?
C15 C16 C17 C18 1.7(11) . . . . ?
C16 C17 C18 C13 0.0(9) . . . . ?
C18 C13 C14 C15 2.1(8) . . . . ?
C27 C28 C24B C19B 164(2) . . . . ?
C27 C28 C24B C23B -8(4) . . . . ?
C27 C28 C24A C19A 163.8(8) . . . . ?
C27 C28 C24A C23A -10.6(8) . . . . ?
C28 C27 C30B C25B 164(4) . . . . ?
C28 C27 C30B C29B -14(4) . . . . ?
C28 C27 C30A C25A 161.8(6) . . . . ?
C28 C27 C30A C29A -10.7(9) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C34 C33 C38 C37 0.3(7) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C35 C36 C37 C38 -0.6(10) . . . . ?
C36 C37 C38 C33 0.0(9) . . . . ?
C38 C33 C34 C35 0.0(7) . . . . ?
C39 C40 C41 C42 1.2(8) . . . . ?
C40 C39 C44 C43 -1.1(8) . . . . ?
C40 C41 C42 C43 -1.3(9) . . . . ?
C41 C42 C43 C44 0.3(9) . . . . ?
C42 C43 C44 C39 1.0(8) . . . . ?
C44 C39 C40 C41 0.0(7) . . . . ?
C45D C46D C47D F11D 174.5(13) . . . . ?
C45D C46D C47D C48D 0.0 . . . . ?
C45D C50D C58D O4 -2(4) . . . . ?
C45D C50D C58D C57D 156(6) . . . . ?
C46D C45D C50D C49D 0.0 . . . . ?
C46D C45D C50D C58D -178(3) . . . . ?
C46D C47D C48D F12D 171.1(14) . . . . ?
C46D C47D C48D C49D 0.0 . . . . ?
C47D C48D C49D C50D 0.0 . . . . ?
C47D C48D C49D C55D -175.4(14) . . . . ?
C48D C49D C50D C45D 0.0 . . . . ?
C48D C49D C50D C58D 179(2) . . . . ?
C48D C49D C55D C54D 10.2(17) . . . . ?
C48D C49D C55D C56D -159.4(10) . . . . ?
C49D C50D C58D O4 -180.0(18) . . . . ?
C49D C50D C58D C57D -22(7) . . . . ?
C49D C55D C56D C51D 169.6(14) . . . . ?
C49D C55D C56D C57D -25(4) . . . . ?
C50D C45D C46D F10D -179.2(15) . . . . ?
C50D C45D C46D C47D 0.0 . . . . ?
C50D C49D C55D C54D -165.4(9) . . . . ?
C50D C49D C55D C56D 25.0(13) . . . . ?
C51D C52D C53D F14D 175.2(17) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C51D C56D C57D O3 -4(7) . . . . ?
C51D C56D C57D C58D 168(4) . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
C52D C51D C56D C57D -166(4) . . . . ?
C52D C53D C54D F13D 169.3(15) . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C49D -169.4(14) . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C54D C55D C56D C57D 165(4) . . . . ?
C55D C49D C50D C45D 175.8(12) . . . . ?
C55D C49D C50D C58D -6(2) . . . . ?
C55D C56D C57D O3 -170(4) . . . . ?
C55D C56D C57D C58D 2(7) . . . . ?
C56D C51D C52D F15D -174.2(18) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
C56D C57D C58D O4 180(4) . . . . ?
C56D C57D C58D C50D 24(9) . . . . ?
C59 N155 C63 C64 -67.9(7) . . . . ?
C59 N155 C67 C68 55.4(9) . . . . ?
C59 N155 C71B C72B 168.5(9) . . . . ?
C59 N155 C71A C72A -173.8(13) . . . . ?
C59 C60 C61 C62 -166.6(10) . . . . ?
C63 N155 C59 C60 -54.0(9) . . . . ?
C63 N155 C67 C68 172.0(7) . . . . ?
C63 N155 C71B C72B 52.9(11) . . . . ?
C63 N155 C71A C72A 61.8(19) . . . . ?
C63 C64 C65 C66 -82.5(9) . . . . ?
C67 N155 C59 C60 60.8(9) . . . . ?
C67 N155 C63 C64 175.5(6) . . . . ?
C67 N155 C71B C72B -65.0(12) . . . . ?
C67 N155 C71A C72A -61.6(15) . . . . ?
C67 C68 C69 C70 -66.2(10) . . . . ?
C71B N155 C59 C60 -166.3(8) . . . . ?
C71B N155 C63 C64 47.9(8) . . . . ?
C71B N155 C67 C68 -71.2(10) . . . . ?
C71B C72B C73B C74B -76.2(13) . . . . ?
C71A N155 C59 C60 168.3(11) . . . . ?
C71A N155 C63 C64 53.2(11) . . . . ?
C71A N155 C67 C68 -50.2(10) . . . . ?
C71A C72A C73A C74A -162(2) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-06-28T17:03:00+03:00
;
 Removed the '_chemical_name_systematic' and '_chemical_name_common' data items
 that had incorrect values.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.060 0.250 125.4 38.3 ?
2 0.000 -0.060 0.750 125.4 38.3 ?
3 0.500 0.440 0.750 125.4 38.3 ?
4 0.500 0.560 0.250 125.4 38.3 ?
