#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:18:56 +0300 (Sun, 05 May 2024) $
#$Revision: 291554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132897.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_7132897
loop_
_publ_author_name
'Agou, Tomohiro'
'Kuroiwa, Shunsuke'
'Fukumoto, Hiroki'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Synthesis and optical properties of antimony(V) complexes of a trianionic
 N₂O₂-type tetradentate dipyrrin ligand.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4557
_journal_page_last               4560
_journal_paper_doi               10.1039/d4cc00630e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C46 H56 Cl N2 O3 Sb, C3 H6 O'
_chemical_formula_sum            'C49 H62 Cl N2 O4 Sb'
_chemical_formula_weight         900.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.297(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3993(6)
_cell_length_b                   16.8320(4)
_cell_length_c                   11.6630(3)
_cell_measurement_reflns_used    45334
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.3380
_cell_measurement_theta_min      2.0110
_cell_volume                     4712.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50   10.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50   10.00    --  -15.00  45.00 270.00  360
  3  ω   -105.00  75.00   0.50   10.00    --  -15.00  45.00  90.00  360
  4  ω   -105.00  75.00   0.50   10.00    --  -15.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            76821
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.697
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+2.6904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8679
_reflns_number_total             9643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00630e2.cif
_cod_data_source_block           v231004a_autored
_cod_depositor_comments
'Adding full bibliography for 7132896--7132898.cif.'
_cod_database_code               7132897
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C42-C43 \\sim C42-C46
 with sigma of 0.02
 C42-C44 \\sim C42-C47
 with sigma of 0.02
 C42-C45 \\sim C42-C48
 with sigma of 0.02
 Sb1-Cl3 \\sim Sb1-Cl2
 with sigma of 0.001
 Sb1-O2 \\sim Sb1-O3
 with sigma of 0.001
 O57-C58 \\sim O57A-C58A
 with sigma of 0.02
 C58-C60 \\sim C58A-C60A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 O57-C60 \\sim O57A-C60A
 with sigma of 0.04
 O57-C59 \\sim O57A-C59A
 with sigma of 0.04
 C60-C59 \\sim C60A-C59A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C46 \\sim C43 \\sim C48 \\sim C44 \\sim C47 \\sim C45: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
O57A \\sim C58A \\sim C60A \\sim C59A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Cl2 \\sim O2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(Cl2) = Uanis(Cl3)
Uanis(O2) = Uanis(O3)
4. Rigid body (RIGU) restrains
 C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C43, C42, C44, C47, C45, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 O57, C58, C60, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O57A, C58A, C60A, C59A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(O57A)=Sof(C58A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C59A)=
 Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(2)
 Sof(O57)=Sof(C58)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=FVAR(2)
 Sof(O2)=Sof(H2)=Sof(Cl3)=1-FVAR(3)
 Sof(Cl2)=Sof(O3)=Sof(H3)=FVAR(3)
6.a Free rotating group:
 O3(H3)
6.b Me refined with riding coordinates:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C60(H60A,H60B,H60C), C59(H59A,H59B,
 H59C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C60A(H60D,H60E,H60F), C59A(H59D,H59E,H59F)
6.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C12(H12), C25(H25), C19(H19), C7(H7), C27(H27), C31(H31),
 C9(H9), C33(H33)
6.d Tetrahedral OH refined with riding coordinates:
 O2(H2)
6.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C), C51(H51A,
 H51B,H51C), C37(H37A,H37B,H37C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C),
 C36(H36A,H36B,H36C)
;
_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
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.75315(2) 0.55689(2) 0.34516(2) 0.02451(5) Uani 1 1 d D . . . .
Cl2 Cl 0.69568(3) 0.48352(4) 0.19665(5) 0.0440(2) Uani 0.950(2) 1 d D U P A 3
O3 O 0.80145(7) 0.61392(11) 0.46410(15) 0.0309(3) Uani 0.950(2) 1 d DG . P A 3
H3 H 0.809811 0.583346 0.524882 0.046 Uiso 0.950(2) 1 d G U P A 3
O4 O 0.81504(5) 0.52997(8) 0.26462(12) 0.0318(3) Uani 1 1 d . . . . .
O22 O 0.76491(5) 0.46203(8) 0.44566(12) 0.0317(3) Uani 1 1 d . . . . .
N21 N 0.68139(6) 0.58259(10) 0.41141(14) 0.0285(3) Uani 1 1 d . . . . .
N15 N 0.74177(6) 0.66256(9) 0.25311(13) 0.0280(3) Uani 1 1 d . . . . .
C17 C 0.64797(7) 0.65030(11) 0.39095(16) 0.0275(4) Uani 1 1 d . . . . .
C16 C 0.65584(7) 0.71259(11) 0.31614(16) 0.0276(4) Uani 1 1 d . . . . .
C14 C 0.69910(8) 0.71870(11) 0.25364(16) 0.0289(4) Uani 1 1 d . . . . .
C11 C 0.77763(8) 0.69173(12) 0.18625(16) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.84917(8) 0.58125(12) 0.21950(16) 0.0283(4) Uani 1 1 d . . . . .
C18 C 0.60392(8) 0.64107(12) 0.45318(17) 0.0314(4) Uani 1 1 d . . . . .
H18 H 0.575152 0.678543 0.456750 0.038 Uiso 1 1 calc R U . . .
C13 C 0.70953(8) 0.78239(12) 0.18134(18) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.687032 0.828425 0.164153 0.042 Uiso 1 1 calc R U . . .
C6 C 0.90415(8) 0.55615(11) 0.21591(17) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.82986(8) 0.65482(12) 0.17086(17) 0.0304(4) Uani 1 1 d . . . . .
C24 C 0.67558(8) 0.44929(11) 0.50661(17) 0.0290(4) Uani 1 1 d . . . . .
C29 C 0.61231(8) 0.77739(11) 0.29644(17) 0.0301(4) Uani 1 1 d . . . . .
C12 C 0.75722(8) 0.76651(13) 0.14065(18) 0.0367(5) Uani 1 1 d . . . . .
H12 H 0.773949 0.799555 0.090566 0.044 Uiso 1 1 calc R U . . .
C20 C 0.65733(8) 0.53090(12) 0.47896(17) 0.0290(4) Uani 1 1 d . . . . .
C30 C 0.56423(8) 0.76502(12) 0.21301(18) 0.0341(4) Uani 1 1 d . . . . .
C23 C 0.72603(8) 0.41665(12) 0.48576(16) 0.0278(4) Uani 1 1 d . . . . .
C25 C 0.63902(8) 0.40072(12) 0.55654(17) 0.0341(4) Uani 1 1 d . . . . .
H25 H 0.604792 0.422572 0.569777 0.041 Uiso 1 1 calc R U . . .
C19 C 0.60979(8) 0.56854(11) 0.50773(18) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.586041 0.547309 0.556351 0.039 Uiso 1 1 calc R U . . .
C28 C 0.73952(8) 0.33629(11) 0.51445(16) 0.0304(4) Uani 1 1 d . . . . .
C26 C 0.65111(8) 0.32292(12) 0.58674(17) 0.0343(4) Uani 1 1 d . . . . .
C38 C 0.92875(8) 0.47937(12) 0.27511(18) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.93523(8) 0.60312(12) 0.15302(18) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.971980 0.586264 0.148879 0.042 Uiso 1 1 calc R U . . .
C53 C 0.61159(9) 0.26941(14) 0.6419(2) 0.0441(5) Uani 1 1 d . . . . .
C27 C 0.70178(9) 0.29250(12) 0.56457(17) 0.0343(4) Uani 1 1 d . . . . .
H27 H 0.710738 0.238828 0.585078 0.041 Uiso 1 1 calc R U . . .
C31 C 0.52421(9) 0.82543(14) 0.1942(2) 0.0419(5) Uani 1 1 d . . . . .
H31 H 0.491408 0.817403 0.137854 0.050 Uiso 1 1 calc R U . . .
C49 C 0.79503(9) 0.29885(13) 0.49545(18) 0.0371(5) Uani 1 1 d . . . . .
C9 C 0.86396(9) 0.69903(13) 0.10777(19) 0.0377(5) Uani 1 1 d . . . . .
H9 H 0.850421 0.747861 0.072849 0.045 Uiso 1 1 calc R U . . .
C39 C 0.89999(10) 0.40815(13) 0.2072(2) 0.0430(5) Uani 1 1 d . . . . .
H39A H 0.913840 0.358750 0.246486 0.064 Uiso 1 1 calc R U . . .
H39B H 0.908111 0.408345 0.127872 0.064 Uiso 1 1 calc R U . . .
H39C H 0.859650 0.411905 0.203834 0.064 Uiso 1 1 calc R U . . .
C8 C 0.91615(9) 0.67328(13) 0.09562(19) 0.0382(5) Uani 1 1 d . . . . .
C35 C 0.55485(9) 0.68934(14) 0.1435(2) 0.0458(5) Uani 1 1 d . . . . .
H35A H 0.586835 0.679379 0.105220 0.069 Uiso 1 1 calc R U . . .
H35B H 0.521034 0.694396 0.084332 0.069 Uiso 1 1 calc R U . . .
H35C H 0.550593 0.644975 0.195580 0.069 Uiso 1 1 calc R U . . .
C34 C 0.62061(9) 0.84922(12) 0.35797(18) 0.0380(5) Uani 1 1 d . . . . .
C40 C 0.92146(10) 0.47622(15) 0.40350(19) 0.0442(5) Uani 1 1 d . . . . .
H40A H 0.881674 0.475037 0.407393 0.066 Uiso 1 1 calc R U . . .
H40B H 0.938584 0.523319 0.444508 0.066 Uiso 1 1 calc R U . . .
H40C H 0.939468 0.428303 0.440297 0.066 Uiso 1 1 calc R U . . .
C33 C 0.57887(10) 0.90746(13) 0.3354(2) 0.0468(6) Uani 1 1 d . . . . .
H33 H 0.583860 0.956178 0.377135 0.056 Uiso 1 1 calc R U . . .
C50 C 0.80258(10) 0.30724(14) 0.36756(19) 0.0448(5) Uani 1 1 d . . . . .
H50A H 0.772004 0.280030 0.316665 0.067 Uiso 1 1 calc R U . . .
H50B H 0.838133 0.283369 0.358042 0.067 Uiso 1 1 calc R U . . .
H50C H 0.802422 0.363641 0.346668 0.067 Uiso 1 1 calc R U . . .
C42 C 0.95249(11) 0.71950(15) 0.0237(2) 0.0528(6) Uani 1 1 d D . . . .
C32 C 0.53077(10) 0.89611(14) 0.2546(2) 0.0470(6) Uani 1 1 d . . . . .
C52 C 0.79683(12) 0.20929(14) 0.5219(2) 0.0566(7) Uani 1 1 d . . . . .
H52A H 0.794981 0.200911 0.604311 0.085 Uiso 1 1 calc R U . . .
H52B H 0.831584 0.186790 0.505144 0.085 Uiso 1 1 calc R U . . .
H52C H 0.765059 0.183096 0.473232 0.085 Uiso 1 1 calc R U . . .
C41 C 0.99177(9) 0.47361(16) 0.2748(2) 0.0511(6) Uani 1 1 d . . . . .
H41A H 1.006858 0.426213 0.318120 0.077 Uiso 1 1 calc R U . . .
H41B H 1.010440 0.521008 0.311897 0.077 Uiso 1 1 calc R U . . .
H41C H 0.998071 0.469954 0.194353 0.077 Uiso 1 1 calc R U . . .
C54 C 0.55815(11) 0.31333(17) 0.6548(3) 0.0657(8) Uani 1 1 d . . . . .
H54A H 0.567354 0.358352 0.708065 0.099 Uiso 1 1 calc R U . . .
H54B H 0.533160 0.276976 0.686233 0.099 Uiso 1 1 calc R U . . .
H54C H 0.539710 0.332805 0.578435 0.099 Uiso 1 1 calc R U . . .
O57 O 0.8517(2) 0.5450(2) 0.6840(3) 0.0831(14) Uani 0.737(10) 1 d D . P B 1
C51 C 0.84334(9) 0.33825(16) 0.5777(2) 0.0502(6) Uani 1 1 d . . . . .
H51A H 0.843407 0.395404 0.561690 0.075 Uiso 1 1 calc R U . . .
H51B H 0.878639 0.314960 0.565359 0.075 Uiso 1 1 calc R U . . .
H51C H 0.838886 0.329597 0.658596 0.075 Uiso 1 1 calc R U . . .
C37 C 0.67229(11) 0.86464(15) 0.4463(2) 0.0528(6) Uani 1 1 d . . . . .
H37A H 0.672736 0.829640 0.513626 0.079 Uiso 1 1 calc R U . . .
H37B H 0.672662 0.920174 0.471690 0.079 Uiso 1 1 calc R U . . .
H37C H 0.705217 0.854177 0.411298 0.079 Uiso 1 1 calc R U . . .
C56 C 0.59561(11) 0.19623(16) 0.5637(3) 0.0610(7) Uani 1 1 d . . . . .
H56A H 0.578412 0.213685 0.485331 0.092 Uiso 1 1 calc R U . . .
H56B H 0.569141 0.163353 0.596699 0.092 Uiso 1 1 calc R U . . .
H56C H 0.629112 0.165105 0.559260 0.092 Uiso 1 1 calc R U . . .
C55 C 0.64147(12) 0.24096(18) 0.7617(2) 0.0624(7) Uani 1 1 d . . . . .
H55A H 0.673990 0.209065 0.752427 0.094 Uiso 1 1 calc R U . . .
H55B H 0.615930 0.208584 0.798134 0.094 Uiso 1 1 calc R U . . .
H55C H 0.653585 0.287037 0.811135 0.094 Uiso 1 1 calc R U . . .
C36 C 0.48616(13) 0.96076(18) 0.2318(3) 0.0733(9) Uani 1 1 d . . . . .
H36A H 0.496777 1.000340 0.178186 0.110 Uiso 1 1 calc R U . . .
H36B H 0.482705 0.986536 0.305558 0.110 Uiso 1 1 calc R U . . .
H36C H 0.450396 0.936868 0.197209 0.110 Uiso 1 1 calc R U . . .
C43 C 0.9309(2) 0.8000(3) -0.0143(5) 0.0626(14) Uani 0.642(4) 1 d D U P C 1
H43A H 0.922319 0.829274 0.053001 0.094 Uiso 0.642(4) 1 calc R U P C 1
H43B H 0.959210 0.829015 -0.047491 0.094 Uiso 0.642(4) 1 calc R U P C 1
H43C H 0.897052 0.794699 -0.073209 0.094 Uiso 0.642(4) 1 calc R U P C 1
C58 C 0.8344(2) 0.5166(3) 0.7649(4) 0.0696(13) Uani 0.737(10) 1 d D . P B 1
C44 C 1.01183(17) 0.7363(3) 0.1111(5) 0.0711(13) Uani 0.642(4) 1 d D U P C 1
H44A H 1.005356 0.769864 0.175981 0.107 Uiso 0.642(4) 1 calc R U P C 1
H44B H 1.028219 0.685681 0.141488 0.107 Uiso 0.642(4) 1 calc R U P C 1
H44C H 1.037377 0.763316 0.067978 0.107 Uiso 0.642(4) 1 calc R U P C 1
C60 C 0.8732(2) 0.4761(4) 0.8603(5) 0.089(2) Uani 0.737(10) 1 d D . P B 1
H60A H 0.852222 0.456590 0.918831 0.133 Uiso 0.737(10) 1 calc R U P B 1
H60B H 0.891116 0.431358 0.828054 0.133 Uiso 0.737(10) 1 calc R U P B 1
H60C H 0.901634 0.513860 0.896659 0.133 Uiso 0.737(10) 1 calc R U P B 1
C59 C 0.7741(3) 0.5112(6) 0.7661(7) 0.110(3) Uani 0.737(10) 1 d D . P B 1
H59A H 0.768292 0.486425 0.839037 0.165 Uiso 0.737(10) 1 calc R U P B 1
H59B H 0.757840 0.564611 0.760078 0.165 Uiso 0.737(10) 1 calc R U P B 1
H59C H 0.756115 0.478948 0.700009 0.165 Uiso 0.737(10) 1 calc R U P B 1
C45 C 0.9671(3) 0.6690(3) -0.0696(5) 0.0814(16) Uani 0.642(4) 1 d D U P C 1
H45A H 0.980823 0.617581 -0.036933 0.122 Uiso 0.642(4) 1 calc R U P C 1
H45B H 0.934062 0.660772 -0.129773 0.122 Uiso 0.642(4) 1 calc R U P C 1
H45C H 0.996219 0.695088 -0.104056 0.122 Uiso 0.642(4) 1 calc R U P C 1
C47 C 1.0064(4) 0.6812(6) 0.0146(10) 0.075(2) Uani 0.358(4) 1 d D U P C 2
H47A H 1.000013 0.625371 -0.007528 0.112 Uiso 0.358(4) 1 calc R U P C 2
H47B H 1.023204 0.708658 -0.044691 0.112 Uiso 0.358(4) 1 calc R U P C 2
H47C H 1.031592 0.684397 0.089989 0.112 Uiso 0.358(4) 1 calc R U P C 2
C46 C 0.9548(5) 0.8014(5) 0.0554(11) 0.075(3) Uani 0.358(4) 1 d D U P C 2
H46A H 0.917204 0.820529 0.058847 0.113 Uiso 0.358(4) 1 calc R U P C 2
H46B H 0.978627 0.807917 0.131942 0.113 Uiso 0.358(4) 1 calc R U P C 2
H46C H 0.970239 0.832178 -0.002739 0.113 Uiso 0.358(4) 1 calc R U P C 2
C48 C 0.9168(4) 0.7152(7) -0.1120(7) 0.089(3) Uani 0.358(4) 1 d D U P C 2
H48A H 0.914005 0.659741 -0.138211 0.133 Uiso 0.358(4) 1 calc R U P C 2
H48B H 0.879389 0.736836 -0.114124 0.133 Uiso 0.358(4) 1 calc R U P C 2
H48C H 0.936123 0.746339 -0.163639 0.133 Uiso 0.358(4) 1 calc R U P C 2
O57A O 0.8076(11) 0.5442(7) 0.6899(10) 0.127(5) Uani 0.263(10) 1 d D U P B 2
C58A C 0.8057(13) 0.5142(19) 0.7832(18) 0.128(5) Uani 0.263(10) 1 d D U P B 2
C60A C 0.7534(9) 0.4690(12) 0.8006(15) 0.129(5) Uani 0.263(10) 1 d D U P B 2
H60D H 0.758504 0.448353 0.880348 0.193 Uiso 0.263(10) 1 calc R U P B 2
H60E H 0.721301 0.504972 0.787144 0.193 Uiso 0.263(10) 1 calc R U P B 2
H60F H 0.746805 0.424671 0.745283 0.193 Uiso 0.263(10) 1 calc R U P B 2
C59A C 0.8500(11) 0.5141(13) 0.8887(15) 0.129(5) Uani 0.263(10) 1 d D U P B 2
H59D H 0.836904 0.485152 0.951516 0.194 Uiso 0.263(10) 1 calc R U P B 2
H59E H 0.883437 0.488150 0.870760 0.194 Uiso 0.263(10) 1 calc R U P B 2
H59F H 0.858925 0.568949 0.913406 0.194 Uiso 0.263(10) 1 calc R U P B 2
O2 O 0.7010(9) 0.523(2) 0.2120(15) 0.0309(3) Uani 0.050(2) 1 d D U P A 4
H2 H 0.697955 0.473478 0.212832 0.046 Uiso 0.050(2) 1 calc R U P A 4
Cl3 Cl 0.8164(6) 0.6243(10) 0.4910(11) 0.0440(2) Uani 0.050(2) 1 d D . P A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Sb1 Cl2 178.15(5) . . ?
O3 Sb1 O4 92.06(7) . . ?
O3 Sb1 O22 88.28(7) . . ?
O3 Sb1 N21 94.40(7) . . ?
O3 Sb1 N15 87.31(7) . . ?
O4 Sb1 Cl2 86.30(4) . . ?
O4 Sb1 O22 93.14(5) . . ?
O4 Sb1 N21 173.12(6) . . ?
O4 Sb1 N15 89.63(6) . . ?
O4 Sb1 Cl3 89.8(4) . . ?
O22 Sb1 Cl2 90.96(4) . . ?
O22 Sb1 N21 89.44(6) . . ?
O22 Sb1 N15 174.87(6) . . ?
O22 Sb1 Cl3 87.4(4) . . ?
N21 Sb1 Cl2 87.27(5) . . ?
N21 Sb1 Cl3 96.7(4) . . ?
N15 Sb1 Cl2 93.53(5) . . ?
N15 Sb1 N21 88.30(6) . . ?
N15 Sb1 Cl3 88.3(4) . . ?
O2 Sb1 O4 90.0(8) . . ?
O2 Sb1 O22 104.3(10) . . ?
O2 Sb1 N21 83.1(8) . . ?
O2 Sb1 N15 79.9(10) . . ?
O2 Sb1 Cl3 168.3(11) . . ?
Sb1 O3 H3 108.6 . . ?
C5 O4 Sb1 127.58(12) . . ?
C23 O22 Sb1 128.40(11) . . ?
C17 N21 Sb1 127.60(12) . . ?
C20 N21 Sb1 123.73(12) . . ?
C20 N21 C17 108.56(15) . . ?
C14 N15 Sb1 127.26(12) . . ?
C11 N15 Sb1 124.45(12) . . ?
C11 N15 C14 108.17(15) . . ?
N21 C17 C16 125.23(16) . . ?
N21 C17 C18 107.33(16) . . ?
C16 C17 C18 127.32(17) . . ?
C17 C16 C29 117.69(16) . . ?
C14 C16 C17 125.76(17) . . ?
C14 C16 C29 116.48(16) . . ?
N15 C14 C13 107.11(16) . . ?
C16 C14 N15 125.78(17) . . ?
C16 C14 C13 127.10(17) . . ?
N15 C11 C10 125.57(17) . . ?
N15 C11 C12 108.37(16) . . ?
C12 C11 C10 125.94(17) . . ?
O4 C5 C6 117.95(17) . . ?
O4 C5 C10 121.79(16) . . ?
C10 C5 C6 120.13(17) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 C17 108.11(17) . . ?
C19 C18 H18 125.9 . . ?
C14 C13 H13 125.8 . . ?
C12 C13 C14 108.39(17) . . ?
C12 C13 H13 125.8 . . ?
C5 C6 C38 122.32(17) . . ?
C7 C6 C5 117.06(18) . . ?
C7 C6 C38 120.59(17) . . ?
C5 C10 C11 124.23(17) . . ?
C5 C10 C9 119.08(17) . . ?
C9 C10 C11 116.60(17) . . ?
C23 C24 C20 124.72(17) . . ?
C23 C24 C25 118.82(17) . . ?
C25 C24 C20 116.45(17) . . ?
C30 C29 C16 118.52(18) . . ?
C30 C29 C34 120.70(18) . . ?
C34 C29 C16 120.75(18) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 107.94(17) . . ?
C13 C12 H12 126.0 . . ?
N21 C20 C24 125.23(17) . . ?
N21 C20 C19 107.77(16) . . ?
C19 C20 C24 126.80(17) . . ?
C29 C30 C31 118.4(2) . . ?
C29 C30 C35 121.88(18) . . ?
C31 C30 C35 119.7(2) . . ?
O22 C23 C24 121.58(17) . . ?
O22 C23 C28 117.95(16) . . ?
C24 C23 C28 120.31(17) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.37(18) . . ?
C26 C25 H25 118.8 . . ?
C18 C19 C20 108.11(17) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
C23 C28 C49 121.85(17) . . ?
C27 C28 C23 117.55(17) . . ?
C27 C28 C49 120.56(17) . . ?
C25 C26 C53 122.81(18) . . ?
C25 C26 C27 117.13(18) . . ?
C27 C26 C53 120.06(18) . . ?
C6 C38 C40 111.23(17) . . ?
C6 C38 C41 111.22(17) . . ?
C39 C38 C6 108.60(17) . . ?
C39 C38 C40 110.68(18) . . ?
C39 C38 C41 108.30(18) . . ?
C40 C38 C41 106.77(18) . . ?
C6 C7 H7 117.7 . . ?
C6 C7 C8 124.54(18) . . ?
C8 C7 H7 117.7 . . ?
C54 C53 C26 111.50(18) . . ?
C54 C53 C56 108.3(2) . . ?
C54 C53 C55 109.7(2) . . ?
C56 C53 C26 109.30(19) . . ?
C55 C53 C26 109.39(19) . . ?
C55 C53 C56 108.6(2) . . ?
C28 C27 C26 123.81(18) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(2) . . ?
C32 C31 H31 118.9 . . ?
C50 C49 C28 111.15(16) . . ?
C52 C49 C28 111.42(18) . . ?
C52 C49 C50 106.26(18) . . ?
C51 C49 C28 109.26(17) . . ?
C51 C49 C50 110.76(19) . . ?
C51 C49 C52 107.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.89(19) . . ?
C8 C9 H9 119.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C8 C42 120.97(19) . . ?
C9 C8 C7 116.91(18) . . ?
C9 C8 C42 122.1(2) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C34 C33 118.2(2) . . ?
C29 C34 C37 121.81(19) . . ?
C33 C34 C37 120.0(2) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C8 C42 C44 106.2(2) . . ?
C8 C42 C48 104.0(3) . . ?
C43 C42 C8 114.5(2) . . ?
C43 C42 C44 104.7(3) . . ?
C45 C42 C8 110.5(3) . . ?
C45 C42 C43 115.1(4) . . ?
C45 C42 C44 104.8(4) . . ?
C47 C42 C8 115.1(4) . . ?
C47 C42 C48 103.4(6) . . ?
C46 C42 C8 110.4(4) . . ?
C46 C42 C47 116.3(7) . . ?
C46 C42 C48 106.2(7) . . ?
C31 C32 C33 118.4(2) . . ?
C31 C32 C36 120.8(2) . . ?
C33 C32 C36 120.8(2) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O57 C58 C60 120.2(5) . . ?
O57 C58 C59 121.6(5) . . ?
C59 C58 C60 117.7(5) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O57A C58A C60A 119.6(18) . . ?
O57A C58A C59A 127(2) . . ?
C59A C58A C60A 113.0(14) . . ?
C58A C60A H60D 109.5 . . ?
C58A C60A H60E 109.5 . . ?
C58A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C58A C59A H59D 109.5 . . ?
C58A C59A H59E 109.5 . . ?
C58A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Sb1 O2 H2 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 Cl2 2.3714(7) . ?
Sb1 O3 1.9104(18) . ?
Sb1 O4 1.9684(12) . ?
Sb1 O22 1.9712(13) . ?
Sb1 N21 2.0817(15) . ?
Sb1 N15 2.0704(15) . ?
Sb1 O2 1.910(2) . ?
Sb1 Cl3 2.3708(12) . ?
O3 H3 0.8703 . ?
O4 C5 1.368(2) . ?
O22 C23 1.364(2) . ?
N21 C17 1.397(2) . ?
N21 C20 1.374(2) . ?
N15 C14 1.407(2) . ?
N15 C11 1.363(2) . ?
C17 C16 1.399(3) . ?
C17 C18 1.409(2) . ?
C16 C14 1.390(3) . ?
C16 C29 1.511(2) . ?
C14 C13 1.415(3) . ?
C11 C10 1.457(3) . ?
C11 C12 1.421(3) . ?
C5 C6 1.414(3) . ?
C5 C10 1.408(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.359(3) . ?
C6 C38 1.536(3) . ?
C6 C7 1.392(3) . ?
C10 C9 1.417(3) . ?
C24 C20 1.462(3) . ?
C24 C23 1.408(3) . ?
C24 C25 1.410(3) . ?
C29 C30 1.399(3) . ?
C29 C34 1.402(3) . ?
C12 H12 0.9500 . ?
C20 C19 1.414(3) . ?
C30 C31 1.400(3) . ?
C30 C35 1.506(3) . ?
C23 C28 1.418(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(3) . ?
C19 H19 0.9500 . ?
C28 C27 1.388(3) . ?
C28 C49 1.545(3) . ?
C26 C53 1.542(3) . ?
C26 C27 1.404(3) . ?
C38 C39 1.536(3) . ?
C38 C40 1.540(3) . ?
C38 C41 1.541(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(3) . ?
C53 C54 1.529(3) . ?
C53 C56 1.541(4) . ?
C53 C55 1.532(3) . ?
C27 H27 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.377(3) . ?
C49 C50 1.542(3) . ?
C49 C52 1.538(3) . ?
C49 C51 1.531(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C8 C42 1.537(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 C33 1.404(3) . ?
C34 C37 1.502(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.381(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C42 C43 1.492(5) . ?
C42 C44 1.639(5) . ?
C42 C45 1.474(5) . ?
C42 C47 1.486(7) . ?
C42 C46 1.427(9) . ?
C42 C48 1.666(9) . ?
C32 C36 1.528(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O57 C58 1.199(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C58 C60 1.490(7) . ?
C58 C59 1.476(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O57A C58A 1.208(16) . ?
C58A C60A 1.531(18) . ?
C58A C59A 1.485(18) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
O2 H2 0.8400 . ?
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 O4 C5 C6 150.57(14) . . . . ?
Sb1 O4 C5 C10 -33.5(2) . . . . ?
Sb1 O22 C23 C24 -30.1(3) . . . . ?
Sb1 O22 C23 C28 154.51(14) . . . . ?
Sb1 N21 C17 C16 3.1(3) . . . . ?
Sb1 N21 C17 C18 179.49(13) . . . . ?
Sb1 N21 C20 C24 -4.9(3) . . . . ?
Sb1 N21 C20 C19 179.86(13) . . . . ?
Sb1 N15 C14 C16 -0.8(3) . . . . ?
Sb1 N15 C14 C13 177.82(13) . . . . ?
Sb1 N15 C11 C10 -1.5(3) . . . . ?
Sb1 N15 C11 C12 -177.73(13) . . . . ?
O4 C5 C6 C38 -8.4(3) . . . . ?
O4 C5 C6 C7 169.82(17) . . . . ?
O4 C5 C10 C11 14.4(3) . . . . ?
O4 C5 C10 C9 -169.17(18) . . . . ?
O22 C23 C28 C27 174.56(17) . . . . ?
O22 C23 C28 C49 -3.2(3) . . . . ?
N21 C17 C16 C14 -2.5(3) . . . . ?
N21 C17 C16 C29 174.42(18) . . . . ?
N21 C17 C18 C19 -1.4(2) . . . . ?
N21 C20 C19 C18 2.7(2) . . . . ?
N15 C14 C13 C12 -1.3(2) . . . . ?
N15 C11 C10 C5 3.1(3) . . . . ?
N15 C11 C10 C9 -173.41(19) . . . . ?
N15 C11 C12 C13 0.7(2) . . . . ?
C17 N21 C20 C24 171.59(18) . . . . ?
C17 N21 C20 C19 -3.6(2) . . . . ?
C17 C16 C14 N15 1.3(3) . . . . ?
C17 C16 C14 C13 -177.1(2) . . . . ?
C17 C16 C29 C30 -83.3(2) . . . . ?
C17 C16 C29 C34 98.5(2) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C16 C17 C18 C19 174.8(2) . . . . ?
C16 C14 C13 C12 177.3(2) . . . . ?
C16 C29 C30 C31 -179.43(17) . . . . ?
C16 C29 C30 C35 0.2(3) . . . . ?
C16 C29 C34 C33 179.58(18) . . . . ?
C16 C29 C34 C37 -0.7(3) . . . . ?
C14 N15 C11 C10 174.73(18) . . . . ?
C14 N15 C11 C12 -1.5(2) . . . . ?
C14 C16 C29 C30 94.0(2) . . . . ?
C14 C16 C29 C34 -84.2(2) . . . . ?
C14 C13 C12 C11 0.4(2) . . . . ?
C11 N15 C14 C16 -176.95(18) . . . . ?
C11 N15 C14 C13 1.7(2) . . . . ?
C11 C10 C9 C8 174.7(2) . . . . ?
C5 C6 C38 C39 70.3(2) . . . . ?
C5 C6 C38 C40 -51.8(3) . . . . ?
C5 C6 C38 C41 -170.65(19) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C5 C10 C9 C8 -2.0(3) . . . . ?
C18 C17 C16 C14 -178.17(19) . . . . ?
C18 C17 C16 C29 -1.2(3) . . . . ?
C6 C5 C10 C11 -169.73(18) . . . . ?
C6 C5 C10 C9 6.7(3) . . . . ?
C6 C7 C8 C9 3.4(3) . . . . ?
C6 C7 C8 C42 -177.3(2) . . . . ?
C10 C11 C12 C13 -175.5(2) . . . . ?
C10 C5 C6 C38 175.57(18) . . . . ?
C10 C5 C6 C7 -6.2(3) . . . . ?
C10 C9 C8 C7 -2.9(3) . . . . ?
C10 C9 C8 C42 177.8(2) . . . . ?
C24 C20 C19 C18 -172.39(19) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
C24 C23 C28 C49 -178.61(18) . . . . ?
C24 C25 C26 C53 179.7(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C29 C16 C14 N15 -175.65(18) . . . . ?
C29 C16 C14 C13 5.9(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C29 C34 C33 C32 -0.6(3) . . . . ?
C12 C11 C10 C5 178.6(2) . . . . ?
C12 C11 C10 C9 2.2(3) . . . . ?
C20 N21 C17 C16 -173.21(18) . . . . ?
C20 N21 C17 C18 3.2(2) . . . . ?
C20 C24 C23 O22 5.6(3) . . . . ?
C20 C24 C23 C28 -179.15(18) . . . . ?
C20 C24 C25 C26 -179.96(19) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
C30 C29 C34 C37 -178.8(2) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C30 C31 C32 C36 -179.9(2) . . . . ?
C23 C24 C20 N21 11.9(3) . . . . ?
C23 C24 C20 C19 -173.7(2) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C23 C28 C27 C26 0.9(3) . . . . ?
C23 C28 C49 C50 -56.0(3) . . . . ?
C23 C28 C49 C52 -174.3(2) . . . . ?
C23 C28 C49 C51 66.5(2) . . . . ?
C25 C24 C20 N21 -167.34(19) . . . . ?
C25 C24 C20 C19 7.0(3) . . . . ?
C25 C24 C23 O22 -175.14(17) . . . . ?
C25 C24 C23 C28 0.1(3) . . . . ?
C25 C26 C53 C54 1.4(3) . . . . ?
C25 C26 C53 C56 121.2(2) . . . . ?
C25 C26 C53 C55 -120.0(2) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C38 C6 C7 C8 179.39(19) . . . . ?
C7 C6 C38 C39 -107.9(2) . . . . ?
C7 C6 C38 C40 130.0(2) . . . . ?
C7 C6 C38 C41 11.2(3) . . . . ?
C7 C8 C42 C43 -169.5(3) . . . . ?
C7 C8 C42 C44 -54.5(3) . . . . ?
C7 C8 C42 C45 58.6(4) . . . . ?
C7 C8 C42 C47 3.8(6) . . . . ?
C7 C8 C42 C46 -130.3(6) . . . . ?
C7 C8 C42 C48 116.2(5) . . . . ?
C53 C26 C27 C28 179.5(2) . . . . ?
C27 C28 C49 C50 126.3(2) . . . . ?
C27 C28 C49 C52 8.0(3) . . . . ?
C27 C28 C49 C51 -111.1(2) . . . . ?
C27 C26 C53 C54 -178.1(2) . . . . ?
C27 C26 C53 C56 -58.4(3) . . . . ?
C27 C26 C53 C55 60.4(3) . . . . ?
C49 C28 C27 C26 178.65(19) . . . . ?
C9 C8 C42 C43 9.8(4) . . . . ?
C9 C8 C42 C44 124.8(3) . . . . ?
C9 C8 C42 C45 -122.1(4) . . . . ?
C9 C8 C42 C47 -177.0(6) . . . . ?
C9 C8 C42 C46 48.9(7) . . . . ?
C9 C8 C42 C48 -64.6(5) . . . . ?
C35 C30 C31 C32 -179.5(2) . . . . ?
C34 C29 C30 C31 -1.2(3) . . . . ?
C34 C29 C30 C35 178.44(19) . . . . ?
C34 C33 C32 C31 -0.4(3) . . . . ?
C34 C33 C32 C36 -179.9(2) . . . . ?
C37 C34 C33 C32 179.7(2) . . . . ?
