#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:22:31 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570290.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_1570290
loop_
_publ_author_name
'Beckmann, J. Louis'
'Krieft, Jonas'
'Vishnevskiy, Yury V.'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Poly-pnictogen bonding: trapping halide ions by a tetradentate
 antimony(iii) Lewis acid.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              13551
_journal_page_last               13559
_journal_paper_doi               10.1039/d3sc04594c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C52 H16 F40 Sb4, Br, C16 H36 N, C6 H6'
_chemical_formula_sum            'C74 H58 Br F40 N Sb4'
_chemical_formula_weight         2288.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-16
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.584(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9954(5)
_cell_length_b                   19.9387(5)
_cell_length_c                   26.1599(6)
_cell_measurement_reflns_used    54520
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.1090
_cell_measurement_theta_min      2.6440
_cell_volume                     8109.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00   18.00    --  -28.13 -99.00 101.12   26
  2  ω    -94.00 -37.00   1.00   18.00    --  -28.13 144.00  93.04   57
  3  ω    -87.00 -30.00   1.00   18.00    --  -28.13 132.00 -38.25   57
  4  ω    -15.00  12.00   1.00   18.00    --  -28.13-101.00   1.77   27
  5  ω    -61.00  49.00   1.00   18.00    --  -28.13  19.00-120.00  110
  6  ω      3.00  97.00   1.00   18.00    --   28.13  57.00   0.00   94
  7  ω    -43.00  49.00   1.00   18.00    --   28.13 -38.00 -30.00   92
  8  ω      0.00  97.00   1.00   18.00    --   28.13  67.00-124.15   97
  9  ω      6.00  82.00   1.00   18.00    --   28.13-125.00 -39.28   76
 10  ω    -40.00  53.00   1.00   18.00    --   28.13 -57.00  90.00   93
 11  ω      7.00  99.00   1.00   18.00    --   28.13  38.00  90.00   92
 12  ω      7.00  99.00   1.00   18.00    --   28.13  38.00 150.00   92
 13  ω    -14.00  13.00   1.00   18.00    --  -28.13-103.00  59.20   27
 14  ω    -58.00  21.00   1.00   18.00    --  -28.13  77.00 -90.00   79
 15  ω    -16.00  10.00   1.00   18.00    --  -28.13 -98.00-133.25   26
 16  ω    -53.00  40.00   1.00   18.00    --  -28.13  57.00 120.00   93
 17  ω    -15.00  11.00   1.00   18.00    --  -28.13 -99.00 -58.58   26
 18  ω    -94.00 -37.00   1.00   18.00    --  -28.13 144.00  45.11   57
 19  ω   -113.00 -58.00   1.00   18.00    --  -28.13 178.00-180.00   55
 20  ω      7.00  99.00   1.00   18.00    --   28.13  38.00 -90.00   92
 21  ω     39.00 112.00   1.00   18.00    --   28.13 178.00   0.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            314023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.802
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         23701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0539
_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)+(0.0589P)²+42.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17906
_reflns_number_total             23701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04594c3.cif
_cod_data_source_block           2xTBABr
_cod_depositor_comments
'Adding full bibliography for 1570287--1570290.cif.'
_cod_database_code               1570290
_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   0.800
_shelx_estimated_absorpt_t_min   0.584
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,
 H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C20(H20), C21(H21),
 C22(H22), C26(H26), C27(H27), C28(H28), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74)
2.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.46306(2) 0.67658(2) 0.58479(2) 0.02368(7) Uani 1 1 d . . . . .
Sb2 Sb 0.53702(2) 0.94279(2) 0.61106(2) 0.02382(7) Uani 1 1 d . . . . .
Sb3 Sb 0.19887(2) 0.66333(2) 0.53221(2) 0.02791(8) Uani 1 1 d . . . . .
Sb4 Sb 0.28347(2) 0.96094(2) 0.55510(2) 0.02467(7) Uani 1 1 d . . . . .
F1 F 0.6107(2) 0.58368(17) 0.57622(13) 0.0405(7) Uani 1 1 d . . . . .
F2 F 0.4880(2) 0.53279(17) 0.56650(14) 0.0439(8) Uani 1 1 d . . . . .
F3 F 0.5037(2) 0.53031(17) 0.67099(15) 0.0455(8) Uani 1 1 d . . . . .
F4 F 0.6217(2) 0.58663(17) 0.68450(13) 0.0423(8) Uani 1 1 d . . . . .
F5 F 0.6141(2) 0.48928(17) 0.64848(14) 0.0453(8) Uani 1 1 d . . . . .
F6 F 0.65145(18) 0.70034(15) 0.63509(12) 0.0318(6) Uani 1 1 d . . . . .
F7 F 0.57728(19) 0.79175(14) 0.63127(12) 0.0311(6) Uani 1 1 d . . . . .
F8 F 0.6958(2) 0.78614(19) 0.56993(14) 0.0447(8) Uani 1 1 d . . . . .
F9 F 0.5651(3) 0.8001(2) 0.52701(15) 0.0564(10) Uani 1 1 d . . . . .
F10 F 0.6266(3) 0.7050(2) 0.52636(14) 0.0555(10) Uani 1 1 d . . . . .
F11 F 0.71436(19) 0.88988(17) 0.64443(13) 0.0384(7) Uani 1 1 d . . . . .
F12 F 0.7145(2) 0.99917(17) 0.64959(15) 0.0441(8) Uani 1 1 d . . . . .
F13 F 0.6565(2) 0.9882(2) 0.74092(13) 0.0505(9) Uani 1 1 d . . . . .
F14 F 0.7765(2) 0.9389(2) 0.74159(15) 0.0551(10) Uani 1 1 d . . . . .
F15 F 0.6611(2) 0.8802(2) 0.73394(14) 0.0497(9) Uani 1 1 d . . . . .
F16 F 0.4436(2) 1.07020(16) 0.61916(12) 0.0355(7) Uani 1 1 d . . . . .
F17 F 0.5753(2) 1.08110(16) 0.66350(12) 0.0383(7) Uani 1 1 d . . . . .
F18 F 0.6259(2) 1.0801(2) 0.56882(16) 0.0535(10) Uani 1 1 d . . . . .
F19 F 0.4928(2) 1.07407(18) 0.52825(13) 0.0448(8) Uani 1 1 d . . . . .
F20 F 0.5381(3) 1.15882(17) 0.57746(16) 0.0550(10) Uani 1 1 d . . . . .
F21 F 0.0432(2) 0.5962(2) 0.55970(15) 0.0543(10) Uani 1 1 d . . . . .
F22 F 0.0445(2) 0.5880(2) 0.47663(15) 0.0521(9) Uani 1 1 d . . . . .
F23 F -0.0845(2) 0.6633(2) 0.49490(16) 0.0544(10) Uani 1 1 d . . . . .
F24 F 0.0085(2) 0.7212(2) 0.46504(13) 0.0481(9) Uani 1 1 d . . . . .
F25 F 0.0044(2) 0.7276(2) 0.54710(15) 0.0535(9) Uani 1 1 d . . . . .
F26 F 0.3191(2) 0.56066(18) 0.59096(12) 0.0406(7) Uani 1 1 d . . . . .
F27 F 0.1889(3) 0.5240(2) 0.5799(2) 0.0682(13) Uani 1 1 d . . . . .
F28 F 0.3141(4) 0.5402(3) 0.48932(19) 0.097(2) Uani 1 1 d . . . . .
F29 F 0.1842(4) 0.5063(3) 0.4748(3) 0.117(3) Uani 1 1 d . . . . .
F30 F 0.2824(4) 0.4522(3) 0.5288(3) 0.107(2) Uani 1 1 d . . . . .
F31 F 0.0613(2) 0.92355(19) 0.53835(14) 0.0451(8) Uani 1 1 d . . . . .
F32 F 0.1353(3) 0.8316(2) 0.53964(19) 0.0656(13) Uani 1 1 d . . . . .
F33 F 0.2045(3) 0.8820(2) 0.46167(15) 0.0607(11) Uani 1 1 d . . . . .
F34 F 0.0425(2) 0.8634(2) 0.46839(15) 0.0558(10) Uani 1 1 d . . . . .
F35 F 0.1351(3) 0.9728(2) 0.46262(14) 0.0601(11) Uani 1 1 d . . . . .
F36 F 0.2451(2) 1.08770(16) 0.60390(13) 0.0432(8) Uani 1 1 d . . . . .
F37 F 0.1284(2) 1.05786(15) 0.54796(13) 0.0363(7) Uani 1 1 d . . . . .
F38 F 0.2086(3) 1.0945(3) 0.46826(16) 0.0716(13) Uani 1 1 d . . . . .
F39 F 0.3168(3) 1.1261(2) 0.5274(2) 0.0740(15) Uani 1 1 d . . . . .
F40 F 0.1939(3) 1.1717(2) 0.5207(2) 0.0725(14) Uani 1 1 d . . . . .
C1 C 0.4302(3) 0.6857(2) 0.75831(17) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.3962(2) 0.7416(2) 0.77834(16) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.3682(3) 0.8045(2) 0.74673(16) 0.0182(7) Uani 1 1 d . . . . .
H3 H 0.395318 0.805154 0.715983 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4001(3) 0.8644(2) 0.78133(16) 0.0180(7) Uani 1 1 d . . . . .
C5 C 0.4409(3) 0.9196(2) 0.76505(17) 0.0213(8) Uani 1 1 d . . . . .
C6 C 0.4672(3) 0.9735(2) 0.79987(19) 0.0263(9) Uani 1 1 d . . . . .
H6 H 0.494158 1.011430 0.788721 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4541(3) 0.9715(2) 0.84985(19) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.472032 1.008083 0.873134 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4149(3) 0.9165(2) 0.86640(17) 0.0241(9) Uani 1 1 d . . . . .
H8 H 0.406166 0.915366 0.901077 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3883(3) 0.8632(2) 0.83266(16) 0.0200(8) Uani 1 1 d . . . . .
C10 C 0.3462(3) 0.8016(2) 0.84926(16) 0.0187(8) Uani 1 1 d . . . . .
H10 H 0.359488 0.800171 0.888552 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3851(2) 0.7400(2) 0.82991(17) 0.0188(8) Uani 1 1 d . . . . .
C12 C 0.4086(3) 0.6840(2) 0.86125(17) 0.0215(8) Uani 1 1 d . . . . .
H12 H 0.401678 0.683674 0.896334 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4424(3) 0.6282(2) 0.84140(19) 0.0254(9) Uani 1 1 d . . . . .
H13 H 0.458087 0.589575 0.862796 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4530(3) 0.6289(2) 0.79103(18) 0.0243(9) Uani 1 1 d . . . . .
H14 H 0.476048 0.590523 0.777763 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1948(3) 0.6899(2) 0.70902(17) 0.0212(8) Uani 1 1 d . . . . .
C16 C 0.2218(3) 0.7454(2) 0.74206(17) 0.0206(8) Uani 1 1 d . . . . .
C17 C 0.2639(3) 0.8065(2) 0.72502(16) 0.0187(8) Uani 1 1 d . . . . .
H17 H 0.250065 0.807967 0.685714 0.022 Uiso 1 1 calc R U . . .
C18 C 0.2277(3) 0.8683(2) 0.74484(17) 0.0206(8) Uani 1 1 d . . . . .
C19 C 0.2108(3) 0.9284(2) 0.71560(17) 0.0206(8) Uani 1 1 d . . . . .
C20 C 0.1816(3) 0.9849(2) 0.73767(18) 0.0239(9) Uani 1 1 d . . . . .
H20 H 0.170575 1.025190 0.717909 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1686(3) 0.9826(2) 0.78812(19) 0.0266(9) Uani 1 1 d . . . . .
H21 H 0.148122 1.021186 0.802693 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1856(3) 0.9238(2) 0.81755(18) 0.0250(9) Uani 1 1 d . . . . .
H22 H 0.177068 0.922313 0.852261 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2152(3) 0.8671(2) 0.79607(16) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.2433(3) 0.8040(2) 0.82749(16) 0.0202(8) Uani 1 1 d . . . . .
H24 H 0.216291 0.803664 0.858305 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2110(3) 0.7438(2) 0.79368(16) 0.0205(8) Uani 1 1 d . . . . .
C26 C 0.1760(3) 0.6881(2) 0.81236(19) 0.0249(9) Uani 1 1 d . . . . .
H26 H 0.169123 0.687692 0.847452 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1508(3) 0.6324(2) 0.77998(18) 0.0259(9) Uani 1 1 d . . . . .
H27 H 0.127314 0.594118 0.793094 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1600(3) 0.6334(2) 0.72903(19) 0.0255(9) Uani 1 1 d . . . . .
H28 H 0.142785 0.595521 0.707038 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4425(3) 0.6848(2) 0.70571(18) 0.0219(8) Uani 1 1 d . . . . .
C30 C 0.4541(3) 0.6827(2) 0.66219(19) 0.0239(9) Uani 1 1 d . . . . .
C31 C 0.4596(3) 0.9238(2) 0.71416(18) 0.0225(8) Uani 1 1 d . . . . .
C32 C 0.4816(3) 0.9313(2) 0.67377(19) 0.0271(9) Uani 1 1 d . . . . .
C33 C 0.2019(3) 0.6881(2) 0.65559(18) 0.0244(9) Uani 1 1 d . . . . .
C34 C 0.2027(3) 0.6817(3) 0.6103(2) 0.0312(10) Uani 1 1 d . . . . .
C35 C 0.2268(3) 0.9326(2) 0.66398(17) 0.0216(8) Uani 1 1 d . . . . .
C36 C 0.2404(3) 0.9379(2) 0.62115(17) 0.0237(9) Uani 1 1 d . . . . .
C37 C 0.5402(3) 0.5779(2) 0.5977(2) 0.0284(10) Uani 1 1 d . . . . .
C38 C 0.5705(4) 0.5467(3) 0.6510(2) 0.0345(11) Uani 1 1 d . . . . .
C39 C 0.6192(4) 0.7572(3) 0.5557(2) 0.0345(11) Uani 1 1 d . . . . .
C40 C 0.5856(3) 0.7353(2) 0.60331(18) 0.0267(9) Uani 1 1 d . . . . .
C41 C 0.6730(3) 0.9428(2) 0.6605(2) 0.0290(10) Uani 1 1 d . . . . .
C42 C 0.6907(4) 0.9374(3) 0.7203(2) 0.0413(13) Uani 1 1 d . . . . .
C43 C 0.5258(3) 1.0547(2) 0.6185(2) 0.0271(9) Uani 1 1 d . . . . .
C44 C 0.5461(4) 1.0932(3) 0.5730(2) 0.0372(12) Uani 1 1 d . . . . .
C45 C 0.0611(3) 0.6303(3) 0.5187(2) 0.0356(11) Uani 1 1 d . . . . .
C46 C -0.0031(4) 0.6865(3) 0.5064(2) 0.0398(13) Uani 1 1 d . . . . .
C47 C 0.2413(4) 0.5567(3) 0.5556(2) 0.0409(13) Uani 1 1 d . . . . .
C48 C 0.2566(6) 0.5129(4) 0.5109(4) 0.073(3) Uani 1 1 d . . . . .
C49 C 0.1739(4) 0.9194(3) 0.4950(2) 0.0417(13) Uani 1 1 d . . . . .
C50 C 0.1033(4) 0.8847(3) 0.5106(3) 0.0480(15) Uani 1 1 d . . . . .
C51 C 0.2147(3) 1.0604(3) 0.5545(2) 0.0316(10) Uani 1 1 d . . . . .
C52 C 0.2324(4) 1.1149(3) 0.5174(3) 0.0463(14) Uani 1 1 d . . . . .
Br1 Br 0.36478(4) 0.81412(3) 0.56870(2) 0.03657(12) Uani 1 1 d . . . . .
N1 N -0.0955(3) 0.7620(2) 0.73108(18) 0.0303(9) Uani 1 1 d . . . . .
C53 C -0.0915(3) 0.8247(3) 0.6991(2) 0.0312(10) Uani 1 1 d . . . . .
H53A H -0.108924 0.863410 0.717927 0.037 Uiso 1 1 calc R U . . .
H53B H -0.134193 0.820379 0.665075 0.037 Uiso 1 1 calc R U . . .
C54 C -0.0038(3) 0.8401(3) 0.6880(2) 0.0380(12) Uani 1 1 d . . . . .
H54A H 0.036563 0.855479 0.720606 0.046 Uiso 1 1 calc R U . . .
H54B H 0.020237 0.798984 0.675663 0.046 Uiso 1 1 calc R U . . .
C55 C -0.0144(4) 0.8945(4) 0.6460(2) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.042314 0.903434 0.638301 0.073 Uiso 1 1 calc R U . . .
H55B H -0.053141 0.877617 0.613273 0.073 Uiso 1 1 calc R U . . .
C56 C -0.0501(5) 0.9594(4) 0.6613(4) 0.074(3) Uani 1 1 d . . . . .
H56A H -0.045485 0.994293 0.635783 0.112 Uiso 1 1 calc R U . . .
H56B H -0.017473 0.972916 0.696372 0.112 Uiso 1 1 calc R U . . .
H56C H -0.110702 0.953166 0.661876 0.112 Uiso 1 1 calc R U . . .
C57 C -0.0304(3) 0.7649(3) 0.7837(2) 0.0355(12) Uani 1 1 d . . . . .
H57A H 0.027882 0.766315 0.776930 0.043 Uiso 1 1 calc R U . . .
H57B H -0.034867 0.722752 0.802905 0.043 Uiso 1 1 calc R U . . .
C58 C -0.0388(3) 0.8233(3) 0.8195(2) 0.0342(11) Uani 1 1 d . . . . .
H58A H -0.098194 0.825493 0.824456 0.041 Uiso 1 1 calc R U . . .
H58B H -0.026357 0.865968 0.803343 0.041 Uiso 1 1 calc R U . . .
C59 C 0.0249(3) 0.8137(3) 0.8729(2) 0.0371(12) Uani 1 1 d . . . . .
H59A H 0.007451 0.774002 0.890571 0.045 Uiso 1 1 calc R U . . .
H59B H 0.082785 0.804719 0.866946 0.045 Uiso 1 1 calc R U . . .
C60 C 0.0298(4) 0.8737(3) 0.9085(2) 0.0451(14) Uani 1 1 d . . . . .
H60A H 0.045507 0.913520 0.890793 0.068 Uiso 1 1 calc R U . . .
H60B H 0.073411 0.865798 0.941107 0.068 Uiso 1 1 calc R U . . .
H60C H -0.026223 0.880912 0.916646 0.068 Uiso 1 1 calc R U . . .
C61 C -0.1866(3) 0.7578(2) 0.7389(2) 0.0284(10) Uani 1 1 d . . . . .
H61A H -0.197472 0.798249 0.758373 0.034 Uiso 1 1 calc R U . . .
H61B H -0.227138 0.759002 0.703952 0.034 Uiso 1 1 calc R U . . .
C62 C -0.2066(3) 0.6967(3) 0.7680(3) 0.0380(12) Uani 1 1 d . . . . .
H62A H -0.163920 0.692877 0.802090 0.046 Uiso 1 1 calc R U . . .
H62B H -0.202173 0.655989 0.747158 0.046 Uiso 1 1 calc R U . . .
C63 C -0.2969(3) 0.7012(3) 0.7778(2) 0.0306(10) Uani 1 1 d . . . . .
H63A H -0.301683 0.742198 0.798280 0.037 Uiso 1 1 calc R U . . .
H63B H -0.339760 0.704313 0.743734 0.037 Uiso 1 1 calc R U . . .
C64 C -0.3159(4) 0.6398(3) 0.8078(2) 0.0372(12) Uani 1 1 d . . . . .
H64A H -0.312331 0.599377 0.787117 0.056 Uiso 1 1 calc R U . . .
H64B H -0.373774 0.643613 0.813959 0.056 Uiso 1 1 calc R U . . .
H64C H -0.273644 0.636990 0.841579 0.056 Uiso 1 1 calc R U . . .
C65 C -0.0745(3) 0.6999(3) 0.7026(2) 0.0371(12) Uani 1 1 d . . . . .
H65A H -0.085777 0.659737 0.722272 0.045 Uiso 1 1 calc R U . . .
H65B H -0.012278 0.700346 0.703529 0.045 Uiso 1 1 calc R U . . .
C66 C -0.1248(4) 0.6928(3) 0.6451(2) 0.0416(13) Uani 1 1 d . . . . .
H66A H -0.186591 0.701689 0.642477 0.050 Uiso 1 1 calc R U . . .
H66B H -0.103663 0.726128 0.623077 0.050 Uiso 1 1 calc R U . . .
C67 C -0.1138(4) 0.6223(3) 0.6251(3) 0.0482(15) Uani 1 1 d . . . . .
H67A H -0.129538 0.622720 0.586163 0.058 Uiso 1 1 calc R U . . .
H67B H -0.052398 0.609449 0.636375 0.058 Uiso 1 1 calc R U . . .
C68 C -0.1661(5) 0.5714(4) 0.6440(3) 0.0572(18) Uani 1 1 d . . . . .
H68A H -0.158509 0.527892 0.628276 0.086 Uiso 1 1 calc R U . . .
H68B H -0.226836 0.584403 0.633891 0.086 Uiso 1 1 calc R U . . .
H68C H -0.147739 0.568112 0.682374 0.086 Uiso 1 1 calc R U . . .
C69 C 0.1713(6) 0.6335(4) 0.3695(4) 0.067(2) Uani 1 1 d . . . . .
H69 H 0.143653 0.594331 0.352864 0.080 Uiso 1 1 calc R U . . .
C70 C 0.1226(4) 0.6879(3) 0.3763(3) 0.0444(14) Uani 1 1 d . . . . .
H70 H 0.061796 0.686758 0.364233 0.053 Uiso 1 1 calc R U . . .
C71 C 0.1629(3) 0.7442(3) 0.4009(2) 0.0336(11) Uani 1 1 d . . . . .
H71 H 0.129330 0.781695 0.406265 0.040 Uiso 1 1 calc R U . . .
C72 C 0.2513(4) 0.7470(3) 0.4179(2) 0.0351(11) Uani 1 1 d . . . . .
H72 H 0.278729 0.786425 0.434163 0.042 Uiso 1 1 calc R U . . .
C73 C 0.2991(4) 0.6920(4) 0.4109(3) 0.0480(15) Uani 1 1 d . . . . .
H73 H 0.359942 0.693026 0.423046 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2593(6) 0.6347(4) 0.3862(4) 0.068(2) Uani 1 1 d . . . . .
H74 H 0.292495 0.596959 0.381027 0.082 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'
Br Br -0.2901 2.4595 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0660
7 27 -2 0.1109
1 0 -1 0.0466
9 -4 -36 0.0450
1 0 0 0.0749
1 -1 -1 0.1256
1 -1 1 0.1305
-1 0 1 0.0685
0 -1 -1 0.1125
0 1 1 0.1114
0 -1 0 0.1665
1 1 -1 0.1017
-1 -1 1 0.1116
0 0 1 0.0660
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
C30 Sb1 C37 93.69(18) . . ?
C30 Sb1 C40 90.91(17) . . ?
C40 Sb1 C37 90.20(17) . . ?
C32 Sb2 C41 94.66(19) . . ?
C32 Sb2 C43 89.05(19) . . ?
C43 Sb2 C41 92.07(18) . . ?
C34 Sb3 C45 90.4(2) . . ?
C34 Sb3 C47 87.8(2) . . ?
C45 Sb3 C47 89.3(2) . . ?
C36 Sb4 C49 98.5(2) . . ?
C36 Sb4 C51 86.76(18) . . ?
C49 Sb4 C51 91.2(2) . . ?
C2 C1 C14 118.7(4) . . ?
C2 C1 C29 121.5(4) . . ?
C14 C1 C29 119.8(4) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 C11 119.5(4) . . ?
C11 C2 C3 117.2(4) . . ?
C2 C3 H3 108.8 . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C17 111.0(3) . . ?
C4 C3 H3 108.8 . . ?
C4 C3 C17 111.3(3) . . ?
C17 C3 H3 108.8 . . ?
C5 C4 C3 123.8(4) . . ?
C5 C4 C9 119.0(4) . . ?
C9 C4 C3 117.2(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C31 122.9(4) . . ?
C6 C5 C31 117.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 117.4(4) . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 C10 122.2(4) . . ?
C9 C10 H10 108.4 . . ?
C9 C10 C11 108.5(3) . . ?
C9 C10 C24 111.1(3) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C24 111.8(3) . . ?
C24 C10 H10 108.4 . . ?
C2 C11 C10 117.2(4) . . ?
C12 C11 C2 120.7(4) . . ?
C12 C11 C10 122.1(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C1 C14 H14 119.4 . . ?
C13 C14 C1 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C28 119.4(4) . . ?
C16 C15 C33 122.5(4) . . ?
C28 C15 C33 118.1(4) . . ?
C15 C16 C17 123.2(4) . . ?
C25 C16 C15 119.0(4) . . ?
C25 C16 C17 117.9(4) . . ?
C3 C17 H17 108.7 . . ?
C16 C17 C3 111.6(3) . . ?
C16 C17 H17 108.7 . . ?
C18 C17 C3 110.2(3) . . ?
C18 C17 C16 108.9(4) . . ?
C18 C17 H17 108.7 . . ?
C19 C18 C17 123.2(4) . . ?
C23 C18 C17 118.0(4) . . ?
C23 C18 C19 118.7(4) . . ?
C18 C19 C35 120.3(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 C35 119.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C24 116.3(4) . . ?
C22 C23 C18 120.7(4) . . ?
C22 C23 C24 122.8(4) . . ?
C10 C24 H24 108.3 . . ?
C23 C24 C10 111.5(3) . . ?
C23 C24 H24 108.3 . . ?
C25 C24 C10 111.3(3) . . ?
C25 C24 C23 109.0(3) . . ?
C25 C24 H24 108.3 . . ?
C16 C25 C24 116.4(4) . . ?
C26 C25 C16 120.7(4) . . ?
C26 C25 C24 122.9(4) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C15 C28 H28 119.6 . . ?
C27 C28 C15 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C1 178.3(5) . . ?
C29 C30 Sb1 175.0(4) . . ?
C32 C31 C5 173.7(5) . . ?
C31 C32 Sb2 171.8(4) . . ?
C34 C33 C15 173.9(5) . . ?
C33 C34 Sb3 175.4(4) . . ?
C36 C35 C19 178.2(5) . . ?
C35 C36 Sb4 167.9(4) . . ?
F1 C37 Sb1 109.3(3) . . ?
F1 C37 C38 107.2(4) . . ?
F2 C37 Sb1 104.2(3) . . ?
F2 C37 F1 104.8(4) . . ?
F2 C37 C38 107.6(4) . . ?
C38 C37 Sb1 122.4(3) . . ?
F3 C38 F5 106.4(4) . . ?
F3 C38 C37 110.5(5) . . ?
F4 C38 F3 108.5(4) . . ?
F4 C38 F5 107.3(4) . . ?
F4 C38 C37 112.5(5) . . ?
F5 C38 C37 111.4(4) . . ?
F8 C39 C40 111.8(4) . . ?
F9 C39 F8 108.5(5) . . ?
F9 C39 C40 109.8(5) . . ?
F10 C39 F8 107.7(5) . . ?
F10 C39 F9 108.6(5) . . ?
F10 C39 C40 110.3(4) . . ?
F6 C40 Sb1 112.0(3) . . ?
F6 C40 C39 105.8(4) . . ?
F7 C40 Sb1 110.9(3) . . ?
F7 C40 F6 104.6(4) . . ?
F7 C40 C39 107.4(4) . . ?
C39 C40 Sb1 115.5(3) . . ?
F11 C41 Sb2 107.2(3) . . ?
F11 C41 F12 106.1(4) . . ?
F11 C41 C42 105.9(4) . . ?
F12 C41 Sb2 109.3(3) . . ?
F12 C41 C42 106.8(4) . . ?
C42 C41 Sb2 120.6(4) . . ?
F13 C42 F14 106.9(5) . . ?
F13 C42 C41 111.6(5) . . ?
F14 C42 C41 110.1(5) . . ?
F15 C42 F13 110.1(5) . . ?
F15 C42 F14 107.6(5) . . ?
F15 C42 C41 110.3(5) . . ?
F16 C43 Sb2 108.9(3) . . ?
F16 C43 F17 105.7(4) . . ?
F16 C43 C44 106.4(4) . . ?
F17 C43 Sb2 114.6(3) . . ?
F17 C43 C44 107.2(4) . . ?
C44 C43 Sb2 113.5(3) . . ?
F18 C44 F19 107.4(5) . . ?
F18 C44 C43 110.6(4) . . ?
F19 C44 C43 109.5(5) . . ?
F20 C44 F18 108.4(5) . . ?
F20 C44 F19 107.8(5) . . ?
F20 C44 C43 112.9(5) . . ?
F21 C45 Sb3 113.8(3) . . ?
F21 C45 F22 107.0(5) . . ?
F21 C45 C46 106.4(5) . . ?
F22 C45 Sb3 107.9(4) . . ?
F22 C45 C46 107.2(4) . . ?
C46 C45 Sb3 114.2(4) . . ?
F23 C46 C45 111.5(5) . . ?
F24 C46 F23 107.9(4) . . ?
F24 C46 C45 110.0(5) . . ?
F25 C46 F23 107.0(5) . . ?
F25 C46 F24 109.1(5) . . ?
F25 C46 C45 111.2(5) . . ?
F26 C47 Sb3 107.2(4) . . ?
F26 C47 C48 105.4(5) . . ?
F27 C47 Sb3 113.9(4) . . ?
F27 C47 F26 106.2(5) . . ?
F27 C47 C48 108.5(7) . . ?
C48 C47 Sb3 114.9(5) . . ?
F28 C48 F29 108.7(9) . . ?
F28 C48 F30 109.9(8) . . ?
F28 C48 C47 110.4(7) . . ?
F29 C48 F30 108.0(8) . . ?
F29 C48 C47 109.5(7) . . ?
F30 C48 C47 110.2(8) . . ?
F33 C49 Sb4 108.9(4) . . ?
F33 C49 F35 102.1(5) . . ?
F33 C49 C50 110.3(5) . . ?
F35 C49 Sb4 107.8(4) . . ?
F35 C49 C50 105.4(5) . . ?
C50 C49 Sb4 120.7(4) . . ?
F31 C50 F34 105.5(5) . . ?
F31 C50 C49 113.3(5) . . ?
F32 C50 F31 108.8(6) . . ?
F32 C50 F34 108.8(5) . . ?
F32 C50 C49 108.4(6) . . ?
F34 C50 C49 111.9(6) . . ?
F36 C51 Sb4 105.9(3) . . ?
F36 C51 C52 103.7(5) . . ?
F37 C51 Sb4 116.6(3) . . ?
F37 C51 F36 105.0(4) . . ?
F37 C51 C52 106.4(4) . . ?
C52 C51 Sb4 117.7(4) . . ?
F38 C52 F39 106.8(6) . . ?
F38 C52 C51 110.3(5) . . ?
F39 C52 C51 109.0(5) . . ?
F40 C52 F38 107.5(6) . . ?
F40 C52 F39 108.4(6) . . ?
F40 C52 C51 114.5(5) . . ?
C53 N1 C57 111.2(4) . . ?
C53 N1 C61 106.6(4) . . ?
C53 N1 C65 111.1(4) . . ?
C57 N1 C61 110.7(4) . . ?
C57 N1 C65 106.9(4) . . ?
C61 N1 C65 110.4(4) . . ?
N1 C53 H53A 108.4 . . ?
N1 C53 H53B 108.4 . . ?
N1 C53 C54 115.4(4) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 C53 109.1(5) . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.8(6) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57A 108.2 . . ?
N1 C57 H57B 108.2 . . ?
N1 C57 C58 116.5(4) . . ?
H57A C57 H57B 107.3 . . ?
C58 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.2(4) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 112.9(5) . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 H61A 108.3 . . ?
N1 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 N1 115.8(4) . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 C63 110.9(4) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C62 110.4(4) . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 H65A 108.4 . . ?
N1 C65 H65B 108.4 . . ?
N1 C65 C66 115.4(4) . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 C65 110.1(5) . . ?
C67 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 C66 113.5(6) . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69 119.5 . . ?
C70 C69 C74 121.0(7) . . ?
C74 C69 H69 119.5 . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.3(6) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.0(6) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(6) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(6) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 C73 119.2(7) . . ?
C69 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
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 C30 2.067(5) . ?
Sb1 C37 2.304(5) . ?
Sb1 C40 2.237(5) . ?
Sb2 C32 2.052(5) . ?
Sb2 C41 2.255(5) . ?
Sb2 C43 2.251(5) . ?
Sb3 C34 2.061(5) . ?
Sb3 C45 2.248(5) . ?
Sb3 C47 2.271(6) . ?
Sb4 C36 2.057(5) . ?
Sb4 C49 2.223(6) . ?
Sb4 C51 2.267(5) . ?
F1 C37 1.379(6) . ?
F2 C37 1.361(6) . ?
F3 C38 1.337(7) . ?
F4 C38 1.317(7) . ?
F5 C38 1.350(6) . ?
F6 C40 1.369(5) . ?
F7 C40 1.366(5) . ?
F8 C39 1.326(6) . ?
F9 C39 1.319(7) . ?
F10 C39 1.314(7) . ?
F11 C41 1.363(6) . ?
F12 C41 1.368(6) . ?
F13 C42 1.324(7) . ?
F14 C42 1.356(7) . ?
F15 C42 1.314(8) . ?
F16 C43 1.355(6) . ?
F17 C43 1.360(6) . ?
F18 C44 1.332(7) . ?
F19 C44 1.333(7) . ?
F20 C44 1.322(6) . ?
F21 C45 1.356(6) . ?
F22 C45 1.362(7) . ?
F23 C46 1.349(7) . ?
F24 C46 1.334(6) . ?
F25 C46 1.325(7) . ?
F26 C47 1.368(6) . ?
F27 C47 1.335(7) . ?
F28 C48 1.305(12) . ?
F29 C48 1.318(9) . ?
F30 C48 1.328(10) . ?
F31 C50 1.344(8) . ?
F32 C50 1.333(8) . ?
F33 C49 1.324(6) . ?
F34 C50 1.356(7) . ?
F35 C49 1.410(8) . ?
F36 C51 1.380(6) . ?
F37 C51 1.351(6) . ?
F38 C52 1.317(8) . ?
F39 C52 1.331(8) . ?
F40 C52 1.301(8) . ?
C1 C2 1.396(6) . ?
C1 C14 1.414(6) . ?
C1 C29 1.435(6) . ?
C2 C3 1.511(6) . ?
C2 C11 1.402(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(6) . ?
C3 C17 1.631(6) . ?
C4 C5 1.396(6) . ?
C4 C9 1.400(6) . ?
C5 C6 1.407(6) . ?
C5 C31 1.433(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 C10 1.513(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(6) . ?
C10 C24 1.612(6) . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 C28 1.411(6) . ?
C15 C33 1.429(6) . ?
C16 C17 1.509(6) . ?
C16 C25 1.402(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.504(6) . ?
C18 C19 1.414(6) . ?
C18 C23 1.401(6) . ?
C19 C20 1.395(6) . ?
C19 C35 1.435(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C23 C24 1.512(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.509(6) . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.197(7) . ?
C31 C32 1.199(7) . ?
C33 C34 1.195(7) . ?
C35 C36 1.195(6) . ?
C37 C38 1.500(8) . ?
C39 C40 1.532(7) . ?
C41 C42 1.528(8) . ?
C43 C44 1.514(7) . ?
C45 C46 1.503(8) . ?
C47 C48 1.525(10) . ?
C49 C50 1.462(9) . ?
C51 C52 1.528(8) . ?
N1 C53 1.513(6) . ?
N1 C57 1.520(7) . ?
N1 C61 1.521(6) . ?
N1 C65 1.523(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.530(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.525(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.507(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.520(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.534(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.507(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.528(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.522(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.538(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.524(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.473(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.371(11) . ?
C69 C74 1.373(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(11) . ?
C74 H74 0.9500 . ?
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 C37 C38 F3 61.9(5) . . . . ?
Sb1 C37 C38 F4 -59.5(6) . . . . ?
Sb1 C37 C38 F5 180.0(3) . . . . ?
Sb2 C41 C42 F13 -60.9(6) . . . . ?
Sb2 C41 C42 F14 -179.5(4) . . . . ?
Sb2 C41 C42 F15 61.8(5) . . . . ?
Sb2 C43 C44 F18 -59.2(5) . . . . ?
Sb2 C43 C44 F19 58.9(5) . . . . ?
Sb2 C43 C44 F20 179.1(4) . . . . ?
Sb3 C45 C46 F23 175.4(3) . . . . ?
Sb3 C45 C46 F24 55.8(6) . . . . ?
Sb3 C45 C46 F25 -65.2(5) . . . . ?
Sb3 C47 C48 F28 57.4(7) . . . . ?
Sb3 C47 C48 F29 -62.4(10) . . . . ?
Sb3 C47 C48 F30 178.9(6) . . . . ?
Sb4 C49 C50 F31 60.5(7) . . . . ?
Sb4 C49 C50 F32 -60.4(7) . . . . ?
Sb4 C49 C50 F34 179.6(4) . . . . ?
Sb4 C51 C52 F38 61.5(6) . . . . ?
Sb4 C51 C52 F39 -55.5(7) . . . . ?
Sb4 C51 C52 F40 -177.1(5) . . . . ?
F1 C37 C38 F3 -170.7(4) . . . . ?
F1 C37 C38 F4 67.9(5) . . . . ?
F1 C37 C38 F5 -52.7(6) . . . . ?
F2 C37 C38 F3 -58.5(5) . . . . ?
F2 C37 C38 F4 -179.9(4) . . . . ?
F2 C37 C38 F5 59.6(6) . . . . ?
F8 C39 C40 Sb1 -174.1(3) . . . . ?
F8 C39 C40 F6 -49.6(6) . . . . ?
F8 C39 C40 F7 61.7(5) . . . . ?
F9 C39 C40 Sb1 65.4(5) . . . . ?
F9 C39 C40 F6 -170.1(4) . . . . ?
F9 C39 C40 F7 -58.8(5) . . . . ?
F10 C39 C40 Sb1 -54.2(5) . . . . ?
F10 C39 C40 F6 70.2(5) . . . . ?
F10 C39 C40 F7 -178.4(4) . . . . ?
F11 C41 C42 F13 177.3(5) . . . . ?
F11 C41 C42 F14 58.7(6) . . . . ?
F11 C41 C42 F15 -59.9(5) . . . . ?
F12 C41 C42 F13 64.4(6) . . . . ?
F12 C41 C42 F14 -54.1(6) . . . . ?
F12 C41 C42 F15 -172.8(4) . . . . ?
F16 C43 C44 F18 -179.0(4) . . . . ?
F16 C43 C44 F19 -60.8(5) . . . . ?
F16 C43 C44 F20 59.3(6) . . . . ?
F17 C43 C44 F18 68.3(5) . . . . ?
F17 C43 C44 F19 -173.5(4) . . . . ?
F17 C43 C44 F20 -53.4(6) . . . . ?
F21 C45 C46 F23 -58.2(6) . . . . ?
F21 C45 C46 F24 -177.8(5) . . . . ?
F21 C45 C46 F25 61.2(6) . . . . ?
F22 C45 C46 F23 56.0(6) . . . . ?
F22 C45 C46 F24 -63.7(6) . . . . ?
F22 C45 C46 F25 175.3(5) . . . . ?
F26 C47 C48 F28 -60.4(7) . . . . ?
F26 C47 C48 F29 179.9(8) . . . . ?
F26 C47 C48 F30 61.2(9) . . . . ?
F27 C47 C48 F28 -173.9(6) . . . . ?
F27 C47 C48 F29 66.4(9) . . . . ?
F27 C47 C48 F30 -52.3(9) . . . . ?
F33 C49 C50 F31 -171.1(5) . . . . ?
F33 C49 C50 F32 68.0(7) . . . . ?
F33 C49 C50 F34 -52.0(7) . . . . ?
F35 C49 C50 F31 -61.6(6) . . . . ?
F35 C49 C50 F32 177.4(5) . . . . ?
F35 C49 C50 F34 57.5(6) . . . . ?
F36 C51 C52 F38 178.1(5) . . . . ?
F36 C51 C52 F39 61.1(6) . . . . ?
F36 C51 C52 F40 -60.5(7) . . . . ?
F37 C51 C52 F38 -71.4(6) . . . . ?
F37 C51 C52 F39 171.6(5) . . . . ?
F37 C51 C52 F40 50.0(7) . . . . ?
C1 C2 C3 C4 -136.5(4) . . . . ?
C1 C2 C3 C17 101.0(4) . . . . ?
C1 C2 C11 C10 -178.8(4) . . . . ?
C1 C2 C11 C12 0.8(6) . . . . ?
C2 C1 C14 C13 -0.2(6) . . . . ?
C2 C3 C4 C5 133.9(4) . . . . ?
C2 C3 C4 C9 -45.4(5) . . . . ?
C2 C3 C17 C16 0.2(5) . . . . ?
C2 C3 C17 C18 121.3(4) . . . . ?
C2 C11 C12 C13 -1.0(6) . . . . ?
C3 C2 C11 C10 -0.1(5) . . . . ?
C3 C2 C11 C12 179.6(4) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C3 C4 C5 C31 -2.4(6) . . . . ?
C3 C4 C9 C8 -179.2(4) . . . . ?
C3 C4 C9 C10 1.1(5) . . . . ?
C3 C17 C18 C19 95.1(5) . . . . ?
C3 C17 C18 C23 -80.8(5) . . . . ?
C4 C3 C17 C16 -120.4(4) . . . . ?
C4 C3 C17 C18 0.7(5) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C4 C9 C10 C11 43.6(5) . . . . ?
C4 C9 C10 C24 -79.7(5) . . . . ?
C5 C4 C9 C8 1.5(6) . . . . ?
C5 C4 C9 C10 -178.2(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 C4 -0.5(7) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C8 C9 C10 C11 -136.1(4) . . . . ?
C8 C9 C10 C24 100.6(5) . . . . ?
C9 C4 C5 C6 -1.7(6) . . . . ?
C9 C4 C5 C31 176.8(4) . . . . ?
C9 C10 C11 C2 -44.2(5) . . . . ?
C9 C10 C11 C12 136.2(4) . . . . ?
C9 C10 C24 C23 0.0(5) . . . . ?
C9 C10 C24 C25 122.1(4) . . . . ?
C10 C11 C12 C13 178.7(4) . . . . ?
C10 C24 C25 C16 -78.4(4) . . . . ?
C10 C24 C25 C26 98.7(5) . . . . ?
C11 C2 C3 C4 44.8(5) . . . . ?
C11 C2 C3 C17 -77.6(4) . . . . ?
C11 C10 C24 C23 -121.3(4) . . . . ?
C11 C10 C24 C25 0.7(5) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C1 0.1(7) . . . . ?
C14 C1 C2 C3 -178.9(4) . . . . ?
C14 C1 C2 C11 -0.3(6) . . . . ?
C15 C16 C17 C3 -100.0(4) . . . . ?
C15 C16 C17 C18 138.1(4) . . . . ?
C15 C16 C25 C24 178.5(4) . . . . ?
C15 C16 C25 C26 1.3(6) . . . . ?
C16 C15 C28 C27 1.2(7) . . . . ?
C16 C17 C18 C19 -142.2(4) . . . . ?
C16 C17 C18 C23 41.9(5) . . . . ?
C16 C25 C26 C27 -0.1(6) . . . . ?
C17 C3 C4 C5 -103.9(4) . . . . ?
C17 C3 C4 C9 76.8(4) . . . . ?
C17 C16 C25 C24 -0.2(5) . . . . ?
C17 C16 C25 C26 -177.4(4) . . . . ?
C17 C18 C19 C20 -176.5(4) . . . . ?
C17 C18 C19 C35 1.1(6) . . . . ?
C17 C18 C23 C22 176.9(4) . . . . ?
C17 C18 C23 C24 2.5(6) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C18 C23 C24 C10 77.0(5) . . . . ?
C18 C23 C24 C25 -46.3(5) . . . . ?
C19 C18 C23 C22 0.9(6) . . . . ?
C19 C18 C23 C24 -173.6(4) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C18 -0.4(7) . . . . ?
C21 C22 C23 C24 173.7(4) . . . . ?
C22 C23 C24 C10 -97.3(5) . . . . ?
C22 C23 C24 C25 139.4(4) . . . . ?
C23 C18 C19 C20 -0.6(6) . . . . ?
C23 C18 C19 C35 177.0(4) . . . . ?
C23 C24 C25 C16 45.0(5) . . . . ?
C23 C24 C25 C26 -137.9(4) . . . . ?
C24 C10 C11 C2 78.7(4) . . . . ?
C24 C10 C11 C12 -100.9(4) . . . . ?
C24 C25 C26 C27 -177.0(4) . . . . ?
C25 C16 C17 C3 78.7(5) . . . . ?
C25 C16 C17 C18 -43.2(5) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C26 C27 C28 C15 0.0(7) . . . . ?
C28 C15 C16 C17 176.8(4) . . . . ?
C28 C15 C16 C25 -1.9(6) . . . . ?
C29 C1 C2 C3 1.1(6) . . . . ?
C29 C1 C2 C11 179.7(4) . . . . ?
C29 C1 C14 C13 179.8(4) . . . . ?
C31 C5 C6 C7 -177.6(4) . . . . ?
C33 C15 C16 C17 -2.7(6) . . . . ?
C33 C15 C16 C25 178.7(4) . . . . ?
C33 C15 C28 C27 -179.3(4) . . . . ?
C35 C19 C20 C21 -177.7(4) . . . . ?
N1 C53 C54 C55 167.5(5) . . . . ?
N1 C57 C58 C59 173.6(4) . . . . ?
N1 C61 C62 C63 174.9(5) . . . . ?
N1 C65 C66 C67 -167.2(5) . . . . ?
C53 N1 C57 C58 58.7(6) . . . . ?
C53 N1 C61 C62 177.3(5) . . . . ?
C53 N1 C65 C66 -50.3(6) . . . . ?
C53 C54 C55 C56 59.9(7) . . . . ?
C57 N1 C53 C54 57.4(6) . . . . ?
C57 N1 C61 C62 -61.7(6) . . . . ?
C57 N1 C65 C66 -171.7(5) . . . . ?
C57 C58 C59 C60 172.2(5) . . . . ?
C61 N1 C53 C54 178.1(5) . . . . ?
C61 N1 C57 C58 -59.5(6) . . . . ?
C61 N1 C65 C66 67.8(6) . . . . ?
C61 C62 C63 C64 -179.2(5) . . . . ?
C65 N1 C53 C54 -61.5(6) . . . . ?
C65 N1 C57 C58 -179.9(4) . . . . ?
C65 N1 C61 C62 56.5(6) . . . . ?
C65 C66 C67 C68 76.9(7) . . . . ?
C69 C70 C71 C72 1.1(9) . . . . ?
C70 C69 C74 C73 0.6(13) . . . . ?
C70 C71 C72 C73 -1.3(8) . . . . ?
C71 C72 C73 C74 1.2(9) . . . . ?
C72 C73 C74 C69 -0.8(12) . . . . ?
C74 C69 C70 C71 -0.7(12) . . . . ?
