#------------------------------------------------------------------------------
#$Date: 2023-06-29 13:44:46 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713251.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_7713251
loop_
_publ_author_name
'Lindquist-Kleissler, Brent'
'Johnstone, Timothy C.'
_publ_section_title
;
 Models of the putative antimony(V)-diolate motifs in antileishmanial
 pentavalent antimonial drugs.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01623d
_journal_year                    2023
_chemical_formula_moiety         'C25 H29 O2 Sb'
_chemical_formula_sum            'C25 H29 O2 Sb'
_chemical_formula_weight         483.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-27 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                79.804(2)
_cell_angle_beta                 83.183(2)
_cell_angle_gamma                80.822(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6242(2)
_cell_length_b                   9.3045(2)
_cell_length_c                   14.1213(3)
_cell_measurement_reflns_used    18710
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      76.2090
_cell_measurement_theta_min      3.1770
_cell_volume                     1096.19(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (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_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  38.00   0.50    0.05    --   28.00  63.00   8.63   50
  2  ω    -70.00 -15.00   0.50    0.05    --  -49.41 107.00 -38.00  110
  3  ω    -49.00 -24.00   0.50    0.09    --  -84.25 107.00 -38.00   50
  4  ω    -60.00  19.00   0.50    0.05    --  -49.41  57.00 -60.00  158
  5  ω     25.00  53.00   0.50    0.05    --   36.00  59.00-169.97   56
  6  ω     27.00  52.00   0.50    0.05    --   40.00  59.00-146.60   50
  7  ω     27.00  52.00   0.50    0.05    --   40.00  59.00 -54.26   50
  8  ω     27.00  52.00   0.50    0.05    --   40.00  58.00-114.15   50
  9  ω     27.00  52.00   0.50    0.05    --   40.00  59.00  29.68   50
 10  ω     23.00  53.00   0.50    0.05    --   36.00  59.00  82.47   60
 11  ω     27.00  52.00   0.50    0.05    --   40.00  59.00 152.70   50
 12  ω    103.00 178.00   0.50    0.09    --  105.75  77.00 150.00  150
 13  ω    146.00 178.00   0.50    0.09    --  105.75  57.00 120.00   64
 14  ω     93.00 141.00   0.50    0.09    --  105.75  57.00 120.00   96
 15  ω    101.00 172.00   0.50    0.09    --  105.75  57.00  30.00  142
 16  ω    139.00 178.00   0.50    0.09    --  105.75  57.00 -60.00   78
 17  ω     98.00 135.00   0.50    0.09    --  105.75  57.00 -60.00   74
 18  ω     97.00 150.00   0.50    0.09    --  105.75  57.00-150.00  106
 19  ω    110.00 173.00   0.50    0.09    --  105.75  77.00-150.00  126
 20  ω     90.00 127.00   0.50    0.05    --   56.00  56.00 -16.99   74
 21  ω    150.00 176.00   0.50    0.09    --  105.75  57.00  90.00   52
 22  ω     95.00 140.00   0.50    0.09    --  105.75  57.00  90.00   90
 23  ω     44.00  69.00   0.50    0.05    --   56.00  56.00 -16.99   50
 24  ω     98.00 128.00   0.50    0.09    --  105.75  38.00 -60.00   60
 25  ω    136.00 162.00   0.50    0.09    --  105.75  38.00 -60.00   52
 26  ω    140.00 167.00   0.50    0.09    --  105.75  19.00  90.00   54
 27  ω     99.00 131.00   0.50    0.09    --  105.75  19.00  90.00   64
 28  ω     37.00  67.00   0.50    0.09    --  105.75 -57.00 120.00   60
 29  ω     35.00  60.00   0.50    0.09    --  105.75 -77.00  60.00   50
 30  ω     81.00 106.00   0.50    0.09    --  105.75 -77.00  60.00   50
 31  ω     35.00  65.00   0.50    0.09    --  105.75 -57.00  90.00   60
 32  ω     38.00  64.00   0.50    0.09    --  105.75 -57.00 -90.00   52
 33  ω     38.00  66.00   0.50    0.09    --  105.75 -57.00-120.00   56
 34  ω     36.00  64.00   0.50    0.09    --  105.75 -57.00-180.00   56
 35  ω    105.00 158.00   0.50    0.09    --  105.75 107.00 -38.00  106
 36  ω    -38.00 -13.00   0.50    0.05    --    4.00 122.00 166.95   50
 37  ω     36.00  64.00   0.50    0.09    --  105.75 -99.00 120.00   56
 38  ω     38.00 106.00   0.50    0.09    --  105.75 -99.00  60.00  136
 39  ω     36.00  64.00   0.50    0.09    --  105.75 -99.00 -90.00   56
 40  ω     69.00 101.00   0.50    0.09    --  105.75 -99.00 -90.00   64
 41  ω     69.00 106.00   0.50    0.09    --  105.75-107.00-137.00   74
 42  ω     46.00  92.00   0.50    0.09    --  105.75 -99.00-180.00   92
 43  ω     23.00  82.00   0.50    0.05    --   49.41-107.00-137.00  118
 44  ω     46.00 105.00   0.50    0.09    --  105.75 -99.00 -30.00  118
 45  ω     77.00 103.00   0.50    0.09    --  105.75 -99.00  30.00   52
 46  ω     36.00  64.00   0.50    0.09    --  105.75 -99.00  30.00   56
 47  ω     74.00 103.00   0.50    0.09    --  105.75 -99.00 120.00   58
 48  ω    -42.00 -17.00   0.50    0.05    --  -32.00 -64.00 -47.18   50
 49  ω    -76.00 -39.00   0.50    0.05    --  -52.00 -56.00 -33.95   74
 50  ω    -70.00 -44.00   0.50    0.05    --  -56.00 -56.00 -10.97   52
 51  ω    -85.00 -59.00   0.50    0.09    --  -72.00 -56.00 -42.66   52
 52  ω   -111.00 -85.00   0.50    0.05    --  -56.00 -56.00 -10.97   52
 53  ω   -126.00-100.00   0.50    0.09    --  -72.00 -56.00 -42.66   52
 54  ω    -88.00 -63.00   0.50    0.09    --  -76.00 -56.00  -4.65   50
 55  ω    -89.00 -63.00   0.50    0.09    --  -76.00 -56.00 -90.03   52
 56  ω    -89.00 -63.00   0.50    0.09    --  -76.00 -56.00-101.33   52
 57  ω    -91.00 -65.00   0.50    0.09    --  -76.00 -56.00-174.77   52
 58  ω   -142.00-116.00   0.50    0.09    --  -76.00 -56.00-101.33   52
 59  ω    -91.00 -65.00   0.50    0.09    --  -76.00 -55.00 -68.25   52
 60  ω    -69.00 -40.00   0.50    0.05    --  -52.00 -55.00  39.37   58
 61  ω    -70.00 -44.00   0.50    0.05    --  -56.00 -55.00  82.15   52
 62  ω   -102.00 -76.00   0.50    0.09    --  -84.25 -56.00 163.27   52
 63  ω    -85.00 -56.00   0.50    0.09    --  -68.00 -55.00  92.01   58
 64  ω   -122.00 -97.00   0.50    0.05    --  -52.00 -55.00  39.37   50
 65  ω    -93.00 -68.00   0.50    0.09    --  -80.00 -54.00  20.12   50
 66  ω    -89.00 -64.00   0.50    0.09    --  -76.00 -55.00-123.22   50
 67  ω    -89.00 -64.00   0.50    0.09    --  -76.00 -54.00-144.55   50
 68  ω   -105.00 -73.00   0.50    0.09    --  -84.25 -55.00-134.65   64
 69  ω    -70.00 -45.00   0.50    0.05    --  -56.00 -54.00-156.83   50
 70  ω   -127.00 -85.00   0.50    0.05    --  -56.00 -54.00-156.83   84
 71  ω   -100.00 -72.00   0.50    0.09    --  -84.25 -54.00-166.64   56
 72  ω   -148.00-122.00   0.50    0.09    --  -80.00 -54.00  20.12   52
 73  ω   -134.00 -77.00   0.50    0.09    --  -84.25 -53.00 -15.41  114
 74  ω    -97.00 -64.00   0.50    0.09    --  -76.00 -54.00  62.60   66
 75  ω    -97.00 -72.00   0.50    0.09    --  -84.25 -54.00  85.75   50
 76  ω   -107.00 -72.00   0.50    0.09    --  -84.25 -54.00 126.46   70
 77  ω   -155.00-130.00   0.50    0.09    --  -84.25 -54.00  85.75   50
 78  ω   -134.00-109.00   0.50    0.09    --  -84.25 -53.00   6.63   50
 79  ω   -151.00-125.00   0.50    0.09    --  -84.25 -53.00 -83.46   52
 80  ω   -131.00 -96.00   0.50    0.05    --  -60.00 -53.00 -93.59   70
 81  ω   -103.00 -73.00   0.50    0.09    --  -84.25 -53.00 -83.46   60
 82  ω   -101.00 -76.00   0.50    0.09    --  -84.25 -53.00   6.63   50
 83  ω    -85.00 -49.00   0.50    0.05    --  -60.00 -53.00 -93.59   72
 84  ω   -100.00 -73.00   0.50    0.09    --  -84.25 -53.00  49.52   54
 85  ω   -102.00 -48.00   0.50    0.05    --  -60.00 -53.00 147.33  108
 86  ω    -85.00 -60.00   0.50    0.09    --  -72.00 -53.00 139.64   50
 87  ω    -99.00 -74.00   0.50    0.09    --  -84.25 -53.00 170.56   50
 88  ω   -101.00 -73.00   0.50    0.09    --  -84.25 -53.00 143.52   56
 89  ω   -152.00-110.00   0.50    0.09    --  -84.25 -53.00 170.56   84
 90  ω   -150.00-125.00   0.50    0.09    --  -84.25 -53.00 143.52   50
 91  ω    -96.00 -62.00   0.50    0.09    --  -72.00 -50.00 117.48   68
 92  ω   -100.00 -74.00   0.50    0.09    --  -84.25 -51.00 100.86   52
 93  ω    -98.00 -73.00   0.50    0.09    --  -84.25 -50.00  31.23   50
 94  ω    -85.00 -59.00   0.50    0.09    --  -68.00 -52.00  27.63   52
 95  ω   -125.00 -99.00   0.50    0.09    --  -68.00 -52.00  27.63   52
 96  ω   -156.00-131.00   0.50    0.09    --  -84.25 -50.00 -59.44   50
 97  ω   -113.00 -74.00   0.50    0.09    --  -84.25 -50.00 -59.44   78
 98  ω    -91.00 -65.00   0.50    0.09    --  -72.00 -51.00-165.35   52
 99  ω   -102.00 -74.00   0.50    0.09    --  -84.25 -49.00-125.14   56
100  ω   -154.00-126.00   0.50    0.09    --  -84.25 -49.00-125.14   56
101  ω   -142.00-117.00   0.50    0.09    --  -84.25-107.00-137.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1564254000
_diffrn_orient_matrix_UB_12      -0.1059987000
_diffrn_orient_matrix_UB_13      -0.0041525000
_diffrn_orient_matrix_UB_21      0.0118028000
_diffrn_orient_matrix_UB_22      0.0012776000
_diffrn_orient_matrix_UB_23      0.1078442000
_diffrn_orient_matrix_UB_31      -0.0917626000
_diffrn_orient_matrix_UB_32      -0.1328296000
_diffrn_orient_matrix_UB_33      0.0273224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27604
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.384
_diffrn_reflns_theta_min         3.194
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.103
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (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            Colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       Plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0310
_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)+(0.0524P)²+0.2344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4266
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01623d2.cif
_cod_data_source_block           2
_cod_database_code               7713251
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sb O2 C25 H29'
_chemical_oxdiff_usercomment     'BLK0536-Sat MeCN'
_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   0.582
_shelx_estimated_absorpt_t_min   0.313
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C141(H14A,H14B,H14C), C241(H24A,H24B,H24C),
 C341(H34A,H34B,H34C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.39014(2) 0.35758(2) 0.28310(2) 0.01657(8) Uani 1 1 d . . . . .
O1 O 0.6093(2) 0.4024(2) 0.24610(15) 0.0254(4) Uani 1 1 d . . . . .
O2 O 0.3836(2) 0.5168(2) 0.36462(14) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.6495(4) 0.5153(3) 0.2919(2) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.714994 0.578193 0.243489 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4953(4) 0.6119(3) 0.3216(2) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.453912 0.672937 0.261807 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7482(4) 0.4433(4) 0.3746(3) 0.0338(7) Uani 1 1 d . . . . .
H3A H 0.682712 0.389071 0.425719 0.051 Uiso 1 1 calc R U . . .
H3B H 0.788825 0.519502 0.400464 0.051 Uiso 1 1 calc R U . . .
H3C H 0.836763 0.374869 0.350822 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5141(4) 0.7151(4) 0.3901(2) 0.0301(7) Uani 1 1 d . . . . .
H4A H 0.413374 0.777649 0.402125 0.045 Uiso 1 1 calc R U . . .
H4B H 0.594601 0.777255 0.361219 0.045 Uiso 1 1 calc R U . . .
H4C H 0.546448 0.657102 0.451348 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4577(3) 0.1652(3) 0.2134(2) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.6117(3) 0.1138(3) 0.1806(2) 0.0231(6) Uani 1 1 d . . . . .
H12 H 0.696256 0.162692 0.189444 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6412(4) -0.0105(3) 0.1345(2) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.746596 -0.044650 0.111966 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5211(3) -0.0851(3) 0.1207(2) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.3672(4) -0.0334(3) 0.1546(2) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.282803 -0.083138 0.146651 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3369(3) 0.0905(3) 0.2000(2) 0.0203(6) Uani 1 1 d . . . . .
H16 H 0.231456 0.124771 0.222304 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2630(3) 0.2463(3) 0.40588(19) 0.0183(5) Uani 1 1 d . . . . .
C22 C 0.3164(3) 0.0997(3) 0.4423(2) 0.0215(6) Uani 1 1 d . . . . .
H22 H 0.406646 0.048755 0.410851 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2379(4) 0.0275(3) 0.5248(2) 0.0260(6) Uani 1 1 d . . . . .
H23 H 0.276639 -0.071638 0.549922 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1041(4) 0.0989(3) 0.5705(2) 0.0245(6) Uani 1 1 d . . . . .
C25 C 0.0503(4) 0.2448(3) 0.5328(2) 0.0249(6) Uani 1 1 d . . . . .
H25 H -0.042651 0.294182 0.562657 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1300(3) 0.3190(3) 0.4526(2) 0.0225(6) Uani 1 1 d . . . . .
H26 H 0.093788 0.419631 0.429542 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2516(3) 0.4887(3) 0.17817(19) 0.0191(5) Uani 1 1 d . . . . .
C32 C 0.1223(4) 0.5917(4) 0.1999(2) 0.0322(7) Uani 1 1 d . . . . .
H32 H 0.089129 0.601473 0.265361 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0411(4) 0.6806(4) 0.1259(2) 0.0363(8) Uani 1 1 d . . . . .
H33 H -0.048524 0.748586 0.141963 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0886(3) 0.6719(4) 0.0292(2) 0.0275(6) Uani 1 1 d . . . . .
C35 C 0.2201(4) 0.5708(3) 0.0074(2) 0.0268(6) Uani 1 1 d . . . . .
H35 H 0.255653 0.563662 -0.058078 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2995(4) 0.4805(3) 0.0811(2) 0.0238(6) Uani 1 1 d . . . . .
H36 H 0.388365 0.411697 0.064955 0.029 Uiso 1 1 calc R U . . .
C141 C 0.5533(4) -0.2163(3) 0.0687(2) 0.0272(6) Uani 1 1 d . . . . .
H14A H 0.570133 -0.182528 -0.001008 0.041 Uiso 1 1 calc R U . . .
H14B H 0.463006 -0.271130 0.082389 0.041 Uiso 1 1 calc R U . . .
H14C H 0.647880 -0.280712 0.090930 0.041 Uiso 1 1 calc R U . . .
C241 C 0.0181(4) 0.0198(4) 0.6593(2) 0.0330(7) Uani 1 1 d . . . . .
H24A H 0.085638 -0.001968 0.712627 0.050 Uiso 1 1 calc R U . . .
H24B H -0.007669 -0.072593 0.645108 0.050 Uiso 1 1 calc R U . . .
H24C H -0.079343 0.082645 0.677581 0.050 Uiso 1 1 calc R U . . .
C341 C 0.0002(4) 0.7686(4) -0.0506(3) 0.0372(8) Uani 1 1 d . . . . .
H34A H 0.011549 0.871912 -0.051429 0.056 Uiso 1 1 calc R U . . .
H34B H -0.111779 0.756882 -0.039281 0.056 Uiso 1 1 calc R U . . .
H34C H 0.043477 0.739563 -0.112958 0.056 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
1 1 2 0.0724
-1 -2 2 0.0478
-1 -1 -2 0.0537
-2 -2 -1 0.0488
-2 -1 -2 0.0387
2 2 1 0.0732
0 -1 1 0.0464
-1 0 -1 0.0243
1 -1 2 0.0410
1 -2 2 0.0454
-2 -1 -1 0.0360
2 1 1 0.0572
2 0 1 0.0352
1 0 2 0.0417
1 -2 0 0.0562
1 1 0 0.0810
1 -2 -2 0.0564
0 -2 -1 0.0624
1 0 -1 0.0750
0 -1 -1 0.0593
0 1 1 0.0916
2 1 -2 0.0762
-1 1 -2 0.0428
-2 0 1 0.0271
0 0 1 0.0336
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 O2 81.95(8) . . ?
O1 Sb1 C11 87.27(10) . . ?
O1 Sb1 C21 137.18(9) . . ?
O1 Sb1 C31 106.20(10) . . ?
O2 Sb1 C11 164.14(10) . . ?
O2 Sb1 C21 85.26(9) . . ?
O2 Sb1 C31 95.65(9) . . ?
C21 Sb1 C11 94.94(11) . . ?
C31 Sb1 C11 98.52(11) . . ?
C31 Sb1 C21 115.65(10) . . ?
C1 O1 Sb1 114.24(17) . . ?
C2 O2 Sb1 108.99(16) . . ?
O1 C1 H1 108.3 . . ?
O1 C1 C2 107.9(2) . . ?
O1 C1 C3 108.9(3) . . ?
C2 C1 H1 108.3 . . ?
C3 C1 H1 108.3 . . ?
C3 C1 C2 114.9(3) . . ?
O2 C2 C1 108.0(2) . . ?
O2 C2 H2 108.2 . . ?
O2 C2 C4 110.0(2) . . ?
C1 C2 H2 108.2 . . ?
C4 C2 C1 114.1(3) . . ?
C4 C2 H2 108.2 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 Sb1 124.6(2) . . ?
C16 C11 Sb1 116.64(19) . . ?
C16 C11 C12 118.8(3) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C141 121.4(3) . . ?
C15 C14 C141 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.3(3) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C22 C21 Sb1 119.7(2) . . ?
C26 C21 Sb1 121.2(2) . . ?
C26 C21 C22 119.1(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C241 120.6(3) . . ?
C25 C24 C241 120.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 Sb1 123.4(2) . . ?
C32 C31 C36 118.2(3) . . ?
C36 C31 Sb1 118.1(2) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 118.2(3) . . ?
C33 C34 C341 121.2(3) . . ?
C35 C34 C341 120.6(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.5(3) . . ?
C35 C36 H36 119.3 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C34 C341 H34A 109.5 . . ?
C34 C341 H34B 109.5 . . ?
C34 C341 H34C 109.5 . . ?
H34A C341 H34B 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 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 O1 1.990(2) . ?
Sb1 O2 2.021(2) . ?
Sb1 C11 2.160(3) . ?
Sb1 C21 2.134(3) . ?
Sb1 C31 2.104(3) . ?
O1 C1 1.433(4) . ?
O2 C2 1.422(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.541(4) . ?
C1 C3 1.522(4) . ?
C2 H2 1.0000 . ?
C2 C4 1.516(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C12 1.392(4) . ?
C11 C16 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 C15 1.396(4) . ?
C14 C141 1.506(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 C25 1.393(4) . ?
C24 C241 1.513(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C31 C32 1.392(4) . ?
C31 C36 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(5) . ?
C34 C35 1.394(4) . ?
C34 C341 1.512(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9500 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 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 C1 C2 -23.6(3) . . . . ?
Sb1 O1 C1 C3 101.7(2) . . . . ?
Sb1 O2 C2 C1 -44.7(2) . . . . ?
Sb1 O2 C2 C4 -169.8(2) . . . . ?
Sb1 C11 C12 C13 -178.6(2) . . . . ?
Sb1 C11 C16 C15 179.0(2) . . . . ?
Sb1 C21 C22 C23 177.5(2) . . . . ?
Sb1 C21 C26 C25 -179.4(2) . . . . ?
Sb1 C31 C32 C33 176.4(3) . . . . ?
Sb1 C31 C36 C35 -175.7(2) . . . . ?
O1 C1 C2 O2 44.6(3) . . . . ?
O1 C1 C2 C4 167.2(2) . . . . ?
C3 C1 C2 O2 -77.0(3) . . . . ?
C3 C1 C2 C4 45.6(4) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C141 178.4(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C16 C11 C12 C13 0.5(4) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C23 C24 C241 179.3(3) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C25 C26 C21 2.5(4) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C32 C33 C34 C341 -180.0(3) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C31 -0.5(5) . . . . ?
C36 C31 C32 C33 1.8(5) . . . . ?
C141 C14 C15 C16 -178.0(3) . . . . ?
C241 C24 C25 C26 178.8(3) . . . . ?
C341 C34 C35 C36 -179.0(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 1.0000 2.0000 0.0421 0.2288 -0.1699
-1.0000 -2.0000 2.0000 0.0473 0.2013 0.4121
-1.0000 -1.0000 -2.0000 -0.0421 -0.2288 0.1699
-2.0000 -2.0000 -1.0000 -0.0967 -0.1340 0.4219
-2.0000 -1.0000 -2.0000 -0.1985 -0.2406 0.2617
2.0000 2.0000 1.0000 0.0967 0.1340 -0.4219
-0.0000 -1.0000 1.0000 0.1018 0.1066 0.1602
-1.0000 0.0000 -1.0000 -0.1523 -0.1196 0.0644
1.0000 -1.0000 2.0000 0.2541 0.2262 0.0957
1.0000 -2.0000 2.0000 0.3601 0.2249 0.2285
-2.0000 -1.0000 -1.0000 -0.2027 -0.1327 0.2890
2.0000 1.0000 1.0000 0.2027 0.1327 -0.2890
2.0000 0.0000 1.0000 0.3087 0.1315 -0.1562
1.0000 -0.0000 2.0000 0.1481 0.2275 -0.0371
1.0000 -2.0000 0.0000 0.3684 0.0092 0.1739
1.0000 1.0000 -0.0000 0.0504 0.0131 -0.2246
1.0000 -2.0000 -2.0000 0.3767 -0.2064 0.1193
0.0000 -2.0000 -1.0000 0.2161 -0.1104 0.2383
1.0000 -0.0000 -1.0000 0.1606 -0.0960 -0.1191
-0.0000 -1.0000 -1.0000 0.1102 -0.1091 0.1055
0.0000 1.0000 1.0000 -0.1102 0.1091 -0.1055
2.0000 1.0000 -2.0000 0.2152 -0.1908 -0.3710
-1.0000 1.0000 -2.0000 -0.2541 -0.2262 -0.0957
-2.0000 0.0000 1.0000 -0.3170 0.0842 0.2108
0.0000 0.0000 1.0000 -0.0042 0.1078 0.0273
