#------------------------------------------------------------------------------
#$Date: 2021-06-20 03:52:38 +0300 (Sun, 20 Jun 2021) $
#$Revision: 266587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563607.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_1563607
loop_
_publ_author_name
'Heinl, Veronika'
'Seitz, Andreas'
'Balazs, Gabor'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Transfer of Polyantimony Units
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02498A
_journal_year                    2021
_chemical_formula_moiety         'C68 H116 Co4 Sb4'
_chemical_formula_sum            'C68 H116 Co4 Sb4'
_chemical_formula_weight         1656.32
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.0892(8)
_cell_length_b                   13.0892(8)
_cell_length_c                   36.0383(18)
_cell_measurement_reflns_used    6280
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      72.5100
_cell_measurement_theta_min      4.5880
_cell_volume                     5347.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5096
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 121.00   0.50   30.00    --   39.65  77.00-180.00  232
  2  ω     73.00 178.00   0.50  100.00    --  107.66  77.00   0.00  210
  3  ω     73.00 178.00   0.50  100.00    --  107.66  77.00 -90.00  210
  4  ω     73.00 178.00   0.50  100.00    --  107.66  77.00 -30.00  210
  5  ω     73.00 178.00   0.50  100.00    --  107.66  77.00 -60.00  210
  6  ω    -98.00 -18.00   0.50   30.00    --  -39.65 125.00 -60.00  160
  7  ω      9.00 116.00   0.50   30.00    --   39.65  57.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1081830000
_diffrn_orient_matrix_UB_12      0.1045376000
_diffrn_orient_matrix_UB_13      0.0181064000
_diffrn_orient_matrix_UB_21      -0.0387320000
_diffrn_orient_matrix_UB_22      -0.0603895000
_diffrn_orient_matrix_UB_23      0.0381243000
_diffrn_orient_matrix_UB_31      0.0723694000
_diffrn_orient_matrix_UB_32      -0.0621020000
_diffrn_orient_matrix_UB_33      -0.0066621000
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            19596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.933
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.176
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 1075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+28.1951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3117
_reflns_number_total             3543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02498a2.cif
_cod_data_source_block           heve124_2_abs
_cod_original_cell_volume        5347.1(7)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               1563607
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C52H84Sb4Co4
_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.
;
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C8A-C6 \\sim C8B-C6 \\sim C9A-C6 \\sim C9B-C6 \\sim C7B-C6 \\sim C7A-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9A \\sim C9B \\sim C6 \\sim C7A \\sim C7B \\sim C8B \\sim C8A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: C8A(0.72) H8AA(0.72) H8AB(0.72) H8AC(0.72) C7A(0.72) H7AA(0.72)
 H7AB(0.72) H7AC(0.72) C9A(0.72) H9AA(0.72) H9AB(0.72) H9AC(0.72) C9B(0.28)
 H9BA(0.28) H9BB(0.28) H9BC(0.28) C8B(0.28) H8BA(0.28) H8BB(0.28) H8BC(0.28)
 C7B(0.28) H7BA(0.28) H7BB(0.28) H7BC(0.28)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C8A(H8AA,H8AB,
 H8AC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C17(H17A,H17B,H17C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC),
 C7B(H7BA,H7BB,H7BC)
;
_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 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.760
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'
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 0.54935(6) 0.89426(6) 0.52374(2) 0.03755(19) Uani 1 1 d . . . . .
Co1 Co 0.37231(15) 0.89705(16) 0.54864(4) 0.0370(4) Uani 1 1 d . . . . .
C4 C 0.3121(11) 0.7328(10) 0.5787(2) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.3313(11) 0.8259(10) 0.6034(2) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.388094 0.854127 0.622766 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2242(11) 0.7260(12) 0.5538(2) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.196534 0.674946 0.532899 0.066 Uiso 1 1 calc R U . . .
C1 C 0.1827(9) 0.8042(12) 0.5637(3) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.2546(10) 0.8717(10) 0.5954(3) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.3442(15) 0.6397(12) 0.5848(3) 0.064(4) Uani 1 1 d . . . . .
C10 C 0.2446(12) 0.9532(12) 0.6233(3) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.3611(11) 1.0228(12) 0.6442(3) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.375744 0.968556 0.658925 0.087 Uiso 1 1 calc R U . . .
H12B H 0.356897 1.080211 0.660629 0.087 Uiso 1 1 calc R U . . .
H12C H 0.425485 1.064441 0.626338 0.087 Uiso 1 1 calc R U . . .
C13 C 0.1507(13) 0.8780(15) 0.6521(3) 0.073(4) Uani 1 1 d . . . . .
H13A H 0.072716 0.839458 0.640414 0.109 Uiso 1 1 calc R U . . .
H13B H 0.152261 0.928511 0.672439 0.109 Uiso 1 1 calc R U . . .
H13C H 0.167190 0.817872 0.661957 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2160(15) 1.0433(15) 0.6063(3) 0.073(5) Uani 1 1 d . . . . .
H11A H 0.274636 1.089119 0.587228 0.110 Uiso 1 1 calc R U . . .
H11B H 0.217703 1.096507 0.625720 0.110 Uiso 1 1 calc R U . . .
H11C H 0.137329 1.001856 0.595036 0.110 Uiso 1 1 calc R U . . .
C6 C 0.0687(12) 0.7894(14) 0.5469(3) 0.077(5) Uani 1 1 d D U . . .
C8A C -0.0286(18) 0.758(3) 0.5758(5) 0.093(7) Uani 0.72 1 d D U P A 1
H8AA H -0.040990 0.689388 0.590108 0.139 Uiso 0.72 1 calc R U P A 1
H8AB H -0.101980 0.740689 0.563251 0.139 Uiso 0.72 1 calc R U P A 1
H8AC H -0.004748 0.825468 0.592646 0.139 Uiso 0.72 1 calc R U P A 1
C7A C 0.0926(16) 0.9008(18) 0.5246(5) 0.074(5) Uani 0.72 1 d D U P A 1
H7AA H 0.136872 0.971123 0.540048 0.111 Uiso 0.72 1 calc R U P A 1
H7AB H 0.017423 0.894127 0.517224 0.111 Uiso 0.72 1 calc R U P A 1
H7AC H 0.138730 0.907564 0.502326 0.111 Uiso 0.72 1 calc R U P A 1
C9A C 0.020(3) 0.690(2) 0.5178(5) 0.097(9) Uani 0.72 1 d D U P A 1
H9AA H 0.083312 0.702169 0.500554 0.145 Uiso 0.72 1 calc R U P A 1
H9AB H -0.044170 0.690119 0.503953 0.145 Uiso 0.72 1 calc R U P A 1
H9AC H -0.009624 0.613579 0.530275 0.145 Uiso 0.72 1 calc R U P A 1
C17 C 0.3386(14) 0.5735(12) 0.5488(3) 0.066(4) Uani 1 1 d . . . . .
H17A H 0.258505 0.536354 0.538565 0.099 Uiso 1 1 calc R U . . .
H17B H 0.359243 0.512666 0.554199 0.099 Uiso 1 1 calc R U . . .
H17C H 0.394384 0.629342 0.530660 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2478(18) 0.5479(13) 0.6112(3) 0.094(6) Uani 1 1 d . . . . .
H15A H 0.252776 0.584596 0.635343 0.141 Uiso 1 1 calc R U . . .
H15B H 0.260171 0.480540 0.614489 0.141 Uiso 1 1 calc R U . . .
H15C H 0.169641 0.520675 0.600382 0.141 Uiso 1 1 calc R U . . .
C16 C 0.4644(16) 0.6833(12) 0.6034(3) 0.075(5) Uani 1 1 d . . . . .
H16A H 0.527084 0.738829 0.586828 0.113 Uiso 1 1 calc R U . . .
H16B H 0.475646 0.615978 0.608405 0.113 Uiso 1 1 calc R U . . .
H16C H 0.467436 0.722983 0.626755 0.113 Uiso 1 1 calc R U . . .
C9B C 0.046(6) 0.736(6) 0.5075(10) 0.083(13) Uani 0.28 1 d D U P A 2
H9BA H 0.105173 0.793530 0.490430 0.124 Uiso 0.28 1 calc R U P A 2
H9BB H -0.032870 0.716963 0.499324 0.124 Uiso 0.28 1 calc R U P A 2
H9BC H 0.051802 0.664328 0.507858 0.124 Uiso 0.28 1 calc R U P A 2
C8B C -0.016(4) 0.684(4) 0.5719(12) 0.079(12) Uani 0.28 1 d D U P A 2
H8BA H -0.003593 0.617085 0.567477 0.119 Uiso 0.28 1 calc R U P A 2
H8BB H -0.098002 0.660693 0.565994 0.119 Uiso 0.28 1 calc R U P A 2
H8BC H -0.000308 0.707376 0.598041 0.119 Uiso 0.28 1 calc R U P A 2
C7B C 0.026(4) 0.877(4) 0.5551(13) 0.080(10) Uani 0.28 1 d D U P A 2
H7BA H 0.009058 0.875921 0.581671 0.119 Uiso 0.28 1 calc R U P A 2
H7BB H -0.046186 0.855264 0.540884 0.119 Uiso 0.28 1 calc R U P A 2
H7BC H 0.087129 0.957087 0.547984 0.119 Uiso 0.28 1 calc R U P A 2
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'
Co Co -2.3653 3.6143 '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
7 -7 5 0.0633
0 -2 23 0.0263
1 1 -23 0.0480
-1 -1 23 0.0329
7 -7 5 0.0633
-1 0 -23 0.0411
-7 7 -7 0.0711
1 3 -21 0.0508
-1 -3 21 0.0328
3 5 3 0.0527
2 -6 -17 0.0561
-5 0 -17 0.0498
-8 6 -1 0.0732
3 3 -16 0.0478
5 4 2 0.0429
-3 -5 -3 0.0411
-7 0 0 0.0523
-7 8 4 0.0733
0 7 -5 0.0557
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
Sb1 Sb1 Sb1 71.763(19) 8_676 11_556 ?
Co1 Sb1 Sb1 56.63(4) 4_675 8_676 ?
Co1 Sb1 Sb1 94.42(4) 4_675 11_556 ?
Co1 Sb1 Sb1 101.42(4) . 8_676 ?
Co1 Sb1 Sb1 49.97(4) 11_556 11_556 ?
Co1 Sb1 Sb1 53.61(4) . 11_556 ?
Co1 Sb1 Sb1 54.14(4) 11_556 8_676 ?
Co1 Sb1 Co1 103.57(5) . 11_556 ?
Co1 Sb1 Co1 74.80(7) . 4_675 ?
Co1 Sb1 Co1 108.67(5) 4_675 11_556 ?
Sb1 Co1 Sb1 90.58(6) . 4_675 ?
Sb1 Co1 Sb1 69.23(4) 4_675 11_556 ?
Sb1 Co1 Sb1 76.41(5) . 11_556 ?
Sb1 Co1 Co1 51.85(5) 4_675 4_675 ?
Sb1 Co1 Co1 53.35(5) . 4_675 ?
Sb1 Co1 Co1 95.35(4) 11_556 4_675 ?
Sb1 Co1 Co1 37.09(3) 11_556 11_556 ?
Sb1 Co1 Co1 76.14(3) 4_675 11_556 ?
Sb1 Co1 Co1 39.34(3) . 11_556 ?
Co1 Co1 Co1 71.25(5) 4_675 11_556 ?
C4 Co1 Sb1 170.6(3) . 4_675 ?
C4 Co1 Sb1 92.6(3) . . ?
C4 Co1 Sb1 120.1(3) . 11_556 ?
C4 Co1 Co1 124.4(3) . 4_675 ?
C4 Co1 Co1 111.6(3) . 11_556 ?
C4 Co1 C1 65.3(5) . . ?
C4 Co1 C2 65.6(4) . . ?
C3 Co1 Sb1 111.0(4) . . ?
C3 Co1 Sb1 132.2(3) . 4_675 ?
C3 Co1 Sb1 155.3(3) . 11_556 ?
C3 Co1 Co1 108.0(3) . 4_675 ?
C3 Co1 Co1 145.1(3) . 11_556 ?
C3 Co1 C4 38.6(4) . . ?
C3 Co1 C1 64.3(4) . . ?
C3 Co1 C2 38.6(4) . . ?
C5 Co1 Sb1 91.5(3) . 11_556 ?
C5 Co1 Sb1 146.1(4) . 4_675 ?
C5 Co1 Sb1 112.4(4) . . ?
C5 Co1 Co1 161.7(4) . 4_675 ?
C5 Co1 Co1 105.5(3) . 11_556 ?
C5 Co1 C4 38.9(5) . . ?
C5 Co1 C3 63.8(4) . . ?
C5 Co1 C1 38.3(5) . . ?
C5 Co1 C2 64.5(4) . . ?
C1 Co1 Sb1 97.3(3) . 11_556 ?
C1 Co1 Sb1 114.4(4) . 4_675 ?
C1 Co1 Sb1 150.6(4) . . ?
C1 Co1 Co1 155.5(4) . 4_675 ?
C1 Co1 Co1 129.1(3) . 11_556 ?
C2 Co1 Sb1 149.1(3) . . ?
C2 Co1 Sb1 132.8(3) . 11_556 ?
C2 Co1 Sb1 108.0(3) . 4_675 ?
C2 Co1 Co1 120.4(3) . 4_675 ?
C2 Co1 Co1 167.9(3) . 11_556 ?
C2 Co1 C1 38.7(4) . . ?
C3 C4 Co1 69.1(6) . . ?
C3 C4 C5 103.8(11) . . ?
C3 C4 C14 127.3(10) . . ?
C5 C4 Co1 68.3(7) . . ?
C5 C4 C14 126.1(12) . . ?
C14 C4 Co1 140.5(9) . . ?
Co1 C3 H3 122.2 . . ?
C4 C3 Co1 72.2(5) . . ?
C4 C3 H3 124.1 . . ?
C4 C3 C2 111.8(10) . . ?
C2 C3 Co1 73.0(5) . . ?
C2 C3 H3 124.1 . . ?
Co1 C5 H5 120.1 . . ?
C4 C5 Co1 72.9(7) . . ?
C4 C5 H5 123.8 . . ?
C1 C5 Co1 74.8(7) . . ?
C1 C5 C4 112.5(10) . . ?
C1 C5 H5 123.8 . . ?
C5 C1 Co1 66.9(7) . . ?
C5 C1 C2 105.5(10) . . ?
C5 C1 C6 120.5(11) . . ?
C2 C1 Co1 69.8(6) . . ?
C2 C1 C6 132.7(12) . . ?
C6 C1 Co1 136.5(8) . . ?
C3 C2 Co1 68.4(6) . . ?
C3 C2 C1 106.1(10) . . ?
C3 C2 C10 119.1(9) . . ?
C1 C2 Co1 71.5(6) . . ?
C1 C2 C10 133.3(11) . . ?
C10 C2 Co1 134.6(8) . . ?
C4 C14 C17 112.4(10) . . ?
C4 C14 C15 105.7(12) . . ?
C4 C14 C16 114.6(12) . . ?
C17 C14 C15 106.7(11) . . ?
C16 C14 C17 109.1(13) . . ?
C16 C14 C15 107.8(11) . . ?
C2 C10 C12 109.5(10) . . ?
C2 C10 C13 108.7(11) . . ?
C2 C10 C11 114.6(9) . . ?
C12 C10 C13 106.9(9) . . ?
C12 C10 C11 107.1(12) . . ?
C11 C10 C13 109.8(12) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C6 C8A 113.0(13) . . ?
C1 C6 C7A 111.1(12) . . ?
C1 C6 C9A 109.9(17) . . ?
C1 C6 C9B 112(3) . . ?
C1 C6 C8B 96(2) . . ?
C1 C6 C7B 122(2) . . ?
C8A C6 C7A 110.5(17) . . ?
C8A C6 C9A 107.6(16) . . ?
C9A C6 C7A 104.2(15) . . ?
C9B C6 C8B 104(3) . . ?
C9B C6 C7B 117(4) . . ?
C7B C6 C8B 101(3) . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C9B H9BA 109.5 . . ?
C6 C9B H9BB 109.5 . . ?
C6 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C6 C8B H8BA 109.5 . . ?
C6 C8B H8BB 109.5 . . ?
C6 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6 C7B H7BA 109.5 . . ?
C6 C7B H7BB 109.5 . . ?
C6 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 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 Sb1 3.1763(13) 11_556 ?
Sb1 Sb1 2.9452(13) 8_676 ?
Sb1 Co1 2.6306(14) 11_556 ?
Sb1 Co1 2.5023(19) . ?
Sb1 Co1 2.5528(18) 4_675 ?
Co1 Co1 3.071(4) 4_675 ?
Co1 Co1 4.034(3) 11_556 ?
Co1 C4 2.173(10) . ?
Co1 C3 2.133(9) . ?
Co1 C5 2.113(13) . ?
Co1 C1 2.217(11) . ?
Co1 C2 2.194(10) . ?
C4 C3 1.425(15) . ?
C4 C5 1.427(16) . ?
C4 C14 1.491(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.432(17) . ?
C5 H5 0.9500 . ?
C5 C1 1.42(2) . ?
C1 C2 1.463(15) . ?
C1 C6 1.530(18) . ?
C2 C10 1.519(16) . ?
C14 C17 1.544(16) . ?
C14 C15 1.56(2) . ?
C14 C16 1.53(2) . ?
C10 C12 1.527(17) . ?
C10 C13 1.533(16) . ?
C10 C11 1.533(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 C8A 1.536(16) . ?
C6 C7A 1.555(17) . ?
C6 C9A 1.542(17) . ?
C6 C9B 1.54(2) . ?
C6 C8B 1.56(2) . ?
C6 C7B 1.54(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 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
Co1 C4 C3 C2 62.7(7) . . . . ?
Co1 C4 C5 C1 -64.9(9) . . . . ?
Co1 C4 C14 C17 -63.0(19) . . . . ?
Co1 C4 C14 C15 -179.1(10) . . . . ?
Co1 C4 C14 C16 62.3(15) . . . . ?
Co1 C3 C2 C1 61.9(7) . . . . ?
Co1 C3 C2 C10 -130.1(10) . . . . ?
Co1 C5 C1 C2 -59.4(7) . . . . ?
Co1 C5 C1 C6 131.6(10) . . . . ?
Co1 C1 C2 C3 -59.9(7) . . . . ?
Co1 C1 C2 C10 134.6(13) . . . . ?
Co1 C1 C6 C8A -156.4(16) . . . . ?
Co1 C1 C6 C7A -31.5(19) . . . . ?
Co1 C1 C6 C9A 83.3(18) . . . . ?
Co1 C1 C6 C9B 58(3) . . . . ?
Co1 C1 C6 C8B 165(2) . . . . ?
Co1 C1 C6 C7B -88(3) . . . . ?
Co1 C2 C10 C12 -57.3(14) . . . . ?
Co1 C2 C10 C13 -173.7(10) . . . . ?
Co1 C2 C10 C11 63.0(17) . . . . ?
C4 C3 C2 Co1 -62.2(7) . . . . ?
C4 C3 C2 C1 -0.3(12) . . . . ?
C4 C3 C2 C10 167.7(10) . . . . ?
C4 C5 C1 Co1 63.7(9) . . . . ?
C4 C5 C1 C2 4.3(13) . . . . ?
C4 C5 C1 C6 -164.7(10) . . . . ?
C3 C4 C5 Co1 60.5(7) . . . . ?
C3 C4 C5 C1 -4.4(13) . . . . ?
C3 C4 C14 C17 -165.7(13) . . . . ?
C3 C4 C14 C15 78.2(16) . . . . ?
C3 C4 C14 C16 -40.4(18) . . . . ?
C3 C2 C10 C12 30.3(15) . . . . ?
C3 C2 C10 C13 -86.2(13) . . . . ?
C3 C2 C10 C11 150.6(12) . . . . ?
C5 C4 C3 Co1 -59.9(7) . . . . ?
C5 C4 C3 C2 2.8(12) . . . . ?
C5 C4 C14 C17 36.4(19) . . . . ?
C5 C4 C14 C15 -79.6(14) . . . . ?
C5 C4 C14 C16 161.8(11) . . . . ?
C5 C1 C2 Co1 57.6(7) . . . . ?
C5 C1 C2 C3 -2.3(11) . . . . ?
C5 C1 C2 C10 -167.9(12) . . . . ?
C5 C1 C6 C8A 115.9(17) . . . . ?
C5 C1 C6 C7A -119.2(13) . . . . ?
C5 C1 C6 C9A -4.3(17) . . . . ?
C5 C1 C6 C9B -30(3) . . . . ?
C5 C1 C6 C8B 78(2) . . . . ?
C5 C1 C6 C7B -176(2) . . . . ?
C1 C2 C10 C12 -165.7(12) . . . . ?
C1 C2 C10 C13 77.9(15) . . . . ?
C1 C2 C10 C11 -45.4(19) . . . . ?
C2 C1 C6 C8A -50(2) . . . . ?
C2 C1 C6 C7A 75.4(16) . . . . ?
C2 C1 C6 C9A -169.8(14) . . . . ?
C2 C1 C6 C9B 164(3) . . . . ?
C2 C1 C6 C8B -88(3) . . . . ?
C2 C1 C6 C7B 19(3) . . . . ?
C14 C4 C3 Co1 138.4(13) . . . . ?
C14 C4 C3 C2 -158.9(12) . . . . ?
C14 C4 C5 Co1 -137.5(12) . . . . ?
C14 C4 C5 C1 157.6(11) . . . . ?
C6 C1 C2 Co1 -135.5(14) . . . . ?
C6 C1 C2 C3 164.7(12) . . . . ?
C6 C1 C2 C10 -1(2) . . . . ?
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
7.0095 -7.3235 4.9916 0.0831 0.3611 0.9288
-0.1935 -1.5303 22.8235 0.2323 0.9700 -0.0710
0.7462 0.9892 -22.9116 -0.2307 -0.9621 0.1452
-0.9630 -1.0350 23.0210 0.2045 0.9775 -0.1588
7.0178 -7.0004 5.0050 0.1180 0.3417 0.9093
-1.0311 0.0293 -23.0141 -0.5252 -0.8392 0.0769
-7.0206 7.0031 -7.0064 -0.1543 -0.4181 -0.8963
0.9599 3.0348 -21.0245 0.0404 -1.0220 0.0211
-0.9599 -3.0348 21.0245 -0.0404 1.0220 -0.0211
2.9849 5.0089 2.9832 0.9005 -0.3044 -0.1149
1.9909 -5.9799 -17.0019 -0.7176 -0.3642 0.6287
-5.0168 0.0123 -17.0009 -0.8493 -0.4546 -0.2506
-8.0077 5.9914 -0.9975 -0.2580 -0.0897 -0.9449
2.9640 3.0323 -16.0254 0.3475 -0.9089 0.1330
4.9836 4.0134 1.9805 0.9945 -0.3599 0.0982
-2.9849 -5.0089 -2.9832 -0.9005 0.3044 0.1149
-6.9898 -0.0154 0.0156 -0.7575 0.2723 -0.5050
-7.0080 7.9893 3.9989 0.1494 -0.0586 -1.0300
-0.0280 7.0158 -5.0206 0.6395 -0.6140 -0.4043
