#------------------------------------------------------------------------------
#$Date: 2021-06-20 03:52:38 +0300 (Sun, 20 Jun 2021) $
#$Revision: 266587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563606.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_1563606
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         'C51 H87 Fe3 Sb6'
_chemical_formula_sum            'C51 H87 Fe3 Sb6'
_chemical_formula_weight         1598.25
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.653(2)
_cell_angle_beta                 101.854(2)
_cell_angle_gamma                104.007(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4528(3)
_cell_length_b                   14.3499(4)
_cell_length_c                   20.1596(5)
_cell_measurement_reflns_used    17186
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      66.4100
_cell_measurement_theta_min      4.1190
_cell_volume                     2850.83(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution
'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 115.00   1.00   20.00    --   41.41  57.00 120.00  103
  2  ω     -3.00  96.00   1.00   20.00    --   41.41-125.00 -60.00   99
  3  ω    -34.00  68.00   1.00   20.00    --   41.41 -38.00 -30.00  102
  4  ω      9.00 133.00   1.00   80.00    --   93.50 -92.00 -74.85  124
  5  ω      9.00 133.00   1.00   80.00    --   93.50 -93.00  32.05  124
  6  ω     19.00 124.00   1.00   80.00    --   93.50 -61.00  90.00  105
  7  ω     66.00 168.00   1.00   80.00    --   93.50  45.00  30.00  102
  8  ω     11.00  47.00   1.00   80.00    --   93.50 -95.00 -30.00   36
  9  ω     51.00  80.00   1.00   80.00    --   93.50 -95.00 -30.00   29
 10  ω     97.00 137.00   1.00   80.00    --   93.50  61.00  60.00   40
 11  ω     20.00 113.00   1.00   80.00    --   93.50 -45.00-180.00   93
 12  ω     66.00 132.00   1.00   80.00    --   93.50 -92.00 138.65   66
 13  ω    140.00 166.00   1.00   80.00    --   93.50  61.00  60.00   26
 14  ω     10.00  78.00   1.00   80.00    --   93.50 -95.00-150.00   68
 15  ω     26.00 123.00   1.00   80.00    --   93.50 -61.00  30.00   97
 16  ω     16.00  46.00   1.00   80.00    --   93.50 -30.00  60.00   30
 17  ω     50.00 106.00   1.00   80.00    --   93.50 -30.00  60.00   56
 18  ω     11.00  74.00   1.00   80.00    --   93.50 -95.00-180.00   63
 19  ω     42.00 115.00   1.00   80.00    --   93.50  15.00  30.00   73
 20  ω    125.00 159.00   1.00   80.00    --   93.50  15.00  30.00   34
 21  ω     12.00  59.00   1.00   80.00    --   93.50 -92.00 -16.43   47
 22  ω     65.00 127.00   1.00   80.00    --   93.50 -92.00 -16.43   62
 23  ω     10.00  36.00   1.00   80.00    --   93.50 -92.00 138.65   26
;
_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      0.0332717000
_diffrn_orient_matrix_UB_12      -0.0818731000
_diffrn_orient_matrix_UB_13      0.0405633000
_diffrn_orient_matrix_UB_21      0.0973367000
_diffrn_orient_matrix_UB_22      0.0756058000
_diffrn_orient_matrix_UB_23      0.0574028000
_diffrn_orient_matrix_UB_31      -0.1172958000
_diffrn_orient_matrix_UB_32      0.0007952000
_diffrn_orient_matrix_UB_33      0.0352828000
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29637
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.775
_diffrn_reflns_theta_max         66.775
_diffrn_reflns_theta_min         3.687
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    28.318
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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 green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       needle
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+0.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9103
_reflns_number_total             10011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02498a2.cif
_cod_data_source_block           ap_aps
_cod_database_code               1563606
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C51H87Fe3Sb6
_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 98.21
_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.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C4(H4), C35(H35), C1(H1), C18(H18), C38(H38)
2.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C25(H25a,H25b,H25c), C15(H15a,H15b,H15c), C30(H30a,H30b,
 H30c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C51(H51a,H51b,H51c), C28(H28a,
 H28b,H28c), C7(H7a,H7b,H7c), C12(H12a,H12b,H12c), C17(H17a,H17b,H17c),
 C11(H11a,H11b,H11c), C29(H29a,H29b,H29c), C45(H45a,H45b,H45c), C50(H50a,H50b,
 H50c), C47(H47a,H47b,H47c), C24(H24a,H24b,H24c), C13(H13a,H13b,H13c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C34(H34a,H34b,H34c), C49(H49a,H49b,H49c), C42(H42a,
 H42b,H42c), C16(H16a,H16b,H16c), C43(H43a,H43b,H43c), C41(H41a,H41b,H41c),
 C46(H46a,H46b,H46c)
;
_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 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.622
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
Sb6 Sb 0.17299(2) 0.64390(2) 0.15627(2) 0.01255(5) Uani 1 1 d . . . . .
Sb3 Sb 0.46924(2) 0.67164(2) 0.22268(2) 0.01290(5) Uani 1 1 d . . . . .
Sb2 Sb 0.39870(2) 0.61343(2) 0.34912(2) 0.01194(5) Uani 1 1 d . . . . .
Sb4 Sb 0.15801(2) 0.79028(2) 0.26094(2) 0.01177(5) Uani 1 1 d . . . . .
Sb1 Sb 0.45717(2) 0.81806(2) 0.32725(2) 0.01206(5) Uani 1 1 d . . . . .
Sb5 Sb 0.09870(2) 0.58809(2) 0.28370(2) 0.01178(5) Uani 1 1 d . . . . .
Fe2 Fe 0.25224(4) 0.72910(3) 0.37525(2) 0.00950(9) Uani 1 1 d . . . . .
Fe3 Fe 0.27054(4) 0.52199(3) 0.22919(2) 0.01098(9) Uani 1 1 d . . . . .
Fe1 Fe 0.35366(4) 0.81112(3) 0.19640(2) 0.01091(9) Uani 1 1 d . . . . .
C21 C 0.1804(3) 0.6819(2) 0.46102(14) 0.0128(6) Uani 1 1 d . . . . .
H21 H 0.142101 0.615535 0.464010 0.015 Uiso 1 1 calc R U . . .
C20 C 0.1043(3) 0.7470(2) 0.43262(15) 0.0141(6) Uani 1 1 d . . . . .
C4 C 0.2688(3) 0.4165(2) 0.15077(15) 0.0167(6) Uani 1 1 d . . . . .
H4 H 0.276119 0.431538 0.106259 0.020 Uiso 1 1 calc R U . . .
C35 C 0.4058(3) 0.9603(2) 0.18629(16) 0.0159(6) Uani 1 1 d . . . . .
H35 H 0.415917 1.008733 0.222807 0.019 Uiso 1 1 calc R U . . .
C39 C 0.2831(3) 0.9170(2) 0.13847(15) 0.0141(6) Uani 1 1 d . . . . .
C3 C 0.1439(3) 0.3876(2) 0.17180(15) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.3192(3) 0.7294(2) 0.48379(14) 0.0133(6) Uani 1 1 d . . . . .
C27 C -0.0512(3) 0.7194(2) 0.41975(16) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.3243(3) 0.3972(2) 0.26225(16) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.375939 0.396099 0.306714 0.018 Uiso 1 1 calc R U . . .
C37 C 0.4523(3) 0.8478(2) 0.11404(15) 0.0158(6) Uani 1 1 d . . . . .
C31 C 0.4253(3) 0.6968(2) 0.53410(15) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.3802(3) 0.4196(2) 0.20514(16) 0.0161(6) Uani 1 1 d . . . . .
C14 C 0.5239(3) 0.4193(2) 0.19941(17) 0.0215(7) Uani 1 1 d . . . . .
C44 C 0.5069(3) 0.7936(3) 0.06195(17) 0.0234(7) Uani 1 1 d . . . . .
C2 C 0.1793(3) 0.3764(2) 0.24418(15) 0.0146(6) Uani 1 1 d . . . . .
C19 C 0.2038(3) 0.8387(2) 0.43568(14) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.3327(3) 0.8242(2) 0.46615(14) 0.0131(6) Uani 1 1 d . . . . .
H18 H 0.416417 0.872071 0.473490 0.016 Uiso 1 1 calc R U . . .
C26 C 0.0693(3) 0.9624(2) 0.38678(18) 0.0219(7) Uani 1 1 d . . . . .
H26A H 0.056448 0.934433 0.339504 0.033 Uiso 1 1 calc R U . . .
H26B H 0.078212 1.032159 0.388218 0.033 Uiso 1 1 calc R U . . .
H26C H -0.008889 0.931914 0.404751 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3143(3) 1.0007(2) 0.40075(17) 0.0200(7) Uani 1 1 d . . . . .
H25A H 0.400896 0.996930 0.428894 0.030 Uiso 1 1 calc R U . . .
H25B H 0.312090 1.068532 0.400631 0.030 Uiso 1 1 calc R U . . .
H25C H 0.304250 0.971942 0.353936 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3118(3) 0.8463(2) 0.09580(15) 0.0146(6) Uani 1 1 d . . . . .
H38 H 0.246622 0.803564 0.059892 0.018 Uiso 1 1 calc R U . . .
C36 C 0.5132(3) 0.9217(2) 0.17249(16) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.6300(3) 0.4674(3) 0.26388(18) 0.0250(7) Uani 1 1 d . . . . .
H15A H 0.630826 0.535679 0.271624 0.037 Uiso 1 1 calc R U . . .
H15B H 0.719421 0.462630 0.258538 0.037 Uiso 1 1 calc R U . . .
H15C H 0.608223 0.434845 0.302966 0.037 Uiso 1 1 calc R U . . .
C30 C -0.1262(3) 0.7339(2) 0.34921(17) 0.0216(7) Uani 1 1 d . . . . .
H30A H -0.084856 0.798240 0.338217 0.032 Uiso 1 1 calc R U . . .
H30B H -0.221501 0.728366 0.349269 0.032 Uiso 1 1 calc R U . . .
H30C H -0.120339 0.684460 0.314957 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3870(3) 0.5870(2) 0.53448(17) 0.0217(7) Uani 1 1 d . . . . .
H32A H 0.299479 0.566612 0.546927 0.033 Uiso 1 1 calc R U . . .
H32B H 0.456494 0.568828 0.567802 0.033 Uiso 1 1 calc R U . . .
H32C H 0.380638 0.555331 0.488961 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1976(3) 0.9450(2) 0.43026(16) 0.0166(6) Uani 1 1 d . . . . .
C33 C 0.5666(3) 0.7311(2) 0.52040(16) 0.0189(7) Uani 1 1 d . . . . .
H33A H 0.572784 0.691541 0.480327 0.028 Uiso 1 1 calc R U . . .
H33B H 0.634374 0.724813 0.560175 0.028 Uiso 1 1 calc R U . . .
H33C H 0.583194 0.799022 0.511905 0.028 Uiso 1 1 calc R U . . .
C51 C 0.0276(3) 0.8761(3) 0.09389(18) 0.0237(7) Uani 1 1 d . . . . .
H51A H 0.039123 0.835012 0.055988 0.036 Uiso 1 1 calc R U . . .
H51B H -0.047178 0.905069 0.077697 0.036 Uiso 1 1 calc R U . . .
H51C H 0.007147 0.836787 0.130291 0.036 Uiso 1 1 calc R U . . .
C28 C -0.1062(3) 0.6118(2) 0.42748(18) 0.0222(7) Uani 1 1 d . . . . .
H28A H -0.079998 0.571514 0.394240 0.033 Uiso 1 1 calc R U . . .
H28B H -0.205183 0.595811 0.419367 0.033 Uiso 1 1 calc R U . . .
H28C H -0.068404 0.599530 0.473767 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1648(4) 0.3805(2) 0.36882(16) 0.0206(7) Uani 1 1 d . . . . .
H7A H 0.262437 0.386498 0.379830 0.031 Uiso 1 1 calc R U . . .
H7B H 0.122899 0.343337 0.401508 0.031 Uiso 1 1 calc R U . . .
H7C H 0.148906 0.445048 0.371403 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1022(3) 0.3280(2) 0.29617(17) 0.0193(7) Uani 1 1 d . . . . .
C12 C -0.1016(3) 0.4042(2) 0.13211(18) 0.0231(7) Uani 1 1 d . . . . .
H12A H -0.112180 0.396336 0.178780 0.035 Uiso 1 1 calc R U . . .
H12B H -0.187482 0.372967 0.099718 0.035 Uiso 1 1 calc R U . . .
H12C H -0.075528 0.473217 0.126978 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5602(4) 0.4658(3) 0.13738(19) 0.0281(8) Uani 1 1 d . . . . .
H17A H 0.493864 0.432053 0.095954 0.042 Uiso 1 1 calc R U . . .
H17B H 0.650682 0.461171 0.134011 0.042 Uiso 1 1 calc R U . . .
H17C H 0.559248 0.534002 0.142346 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0405(4) 0.2463(2) 0.11047(18) 0.0266(8) Uani 1 1 d . . . . .
H11A H 0.030813 0.217988 0.100375 0.040 Uiso 1 1 calc R U . . .
H11B H -0.121519 0.224274 0.073201 0.040 Uiso 1 1 calc R U . . .
H11C H -0.062425 0.225934 0.153188 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0877(4) 0.7770(3) 0.47664(19) 0.0249(7) Uani 1 1 d . . . . .
H29A H -0.038682 0.766116 0.521162 0.037 Uiso 1 1 calc R U . . .
H29B H -0.185351 0.755738 0.473531 0.037 Uiso 1 1 calc R U . . .
H29C H -0.062176 0.846122 0.471539 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6479(4) 0.7775(3) 0.0852(2) 0.0328(9) Uani 1 1 d . . . . .
H45A H 0.715540 0.840116 0.096602 0.049 Uiso 1 1 calc R U . . .
H45B H 0.667570 0.739327 0.048276 0.049 Uiso 1 1 calc R U . . .
H45C H 0.650821 0.742617 0.125468 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1821(4) 1.0221(3) 0.06549(19) 0.0290(8) Uani 1 1 d . . . . .
H50A H 0.266236 1.073239 0.082339 0.043 Uiso 1 1 calc R U . . .
H50B H 0.106117 1.051410 0.053445 0.043 Uiso 1 1 calc R U . . .
H50C H 0.188999 0.983767 0.025028 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4102(4) 0.6929(3) 0.03522(17) 0.0274(8) Uani 1 1 d . . . . .
H47A H 0.407902 0.652834 0.072774 0.041 Uiso 1 1 calc R U . . .
H47B H 0.442251 0.662196 -0.000694 0.041 Uiso 1 1 calc R U . . .
H47C H 0.319042 0.699525 0.016571 0.041 Uiso 1 1 calc R U . . .
C48 C 0.1582(3) 0.9562(2) 0.12153(16) 0.0190(7) Uani 1 1 d . . . . .
C24 C 0.2178(4) 0.9909(2) 0.50443(17) 0.0239(7) Uani 1 1 d . . . . .
H24A H 0.145369 0.955575 0.524524 0.036 Uiso 1 1 calc R U . . .
H24B H 0.215065 1.058712 0.504426 0.036 Uiso 1 1 calc R U . . .
H24C H 0.305635 0.987550 0.531345 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0316(4) 0.3837(2) 0.04746(16) 0.0231(7) Uani 1 1 d . . . . .
H13A H 0.068291 0.453833 0.050176 0.035 Uiso 1 1 calc R U . . .
H13B H -0.054867 0.363498 0.013642 0.035 Uiso 1 1 calc R U . . .
H13C H 0.095664 0.350726 0.033835 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0507(3) 0.3200(2) 0.28407(18) 0.0241(7) Uani 1 1 d . . . . .
H8A H -0.065465 0.384915 0.284276 0.036 Uiso 1 1 calc R U . . .
H8B H -0.086448 0.287975 0.320415 0.036 Uiso 1 1 calc R U . . .
H8C H -0.097346 0.282111 0.239831 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1201(4) 0.2244(2) 0.29546(19) 0.0272(8) Uani 1 1 d . . . . .
H9A H 0.078057 0.188714 0.250008 0.041 Uiso 1 1 calc R U . . .
H9B H 0.076683 0.191415 0.329337 0.041 Uiso 1 1 calc R U . . .
H9C H 0.216794 0.227178 0.306577 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4250(4) 0.7449(3) 0.60491(16) 0.0230(7) Uani 1 1 d . . . . .
H34A H 0.452034 0.815441 0.605954 0.035 Uiso 1 1 calc R U . . .
H34B H 0.488902 0.724947 0.640287 0.035 Uiso 1 1 calc R U . . .
H34C H 0.333796 0.724901 0.613364 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6623(3) 0.9730(2) 0.20771(19) 0.0244(7) Uani 1 1 d . . . . .
C49 C 0.1436(4) 1.0187(3) 0.18281(19) 0.0265(8) Uani 1 1 d . . . . .
H49A H 0.129973 0.978844 0.219770 0.040 Uiso 1 1 calc R U . . .
H49B H 0.065565 1.045367 0.169092 0.040 Uiso 1 1 calc R U . . .
H49C H 0.225886 1.071676 0.198686 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7471(3) 0.9063(3) 0.2391(2) 0.0289(8) Uani 1 1 d . . . . .
H42A H 0.714925 0.881701 0.278616 0.043 Uiso 1 1 calc R U . . .
H42B H 0.842465 0.942674 0.253716 0.043 Uiso 1 1 calc R U . . .
H42C H 0.738119 0.851852 0.205012 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5231(4) 0.3115(3) 0.1890(2) 0.0313(8) Uani 1 1 d . . . . .
H16A H 0.499679 0.279982 0.228219 0.047 Uiso 1 1 calc R U . . .
H16B H 0.613089 0.306421 0.184914 0.047 Uiso 1 1 calc R U . . .
H16C H 0.456126 0.279621 0.147300 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0091(3) 0.3571(2) 0.11774(16) 0.0197(7) Uani 1 1 d . . . . .
C43 C 0.7274(4) 1.0278(3) 0.1545(2) 0.0338(9) Uani 1 1 d . . . . .
H43A H 0.731775 0.981167 0.117893 0.051 Uiso 1 1 calc R U . . .
H43B H 0.819115 1.066467 0.176547 0.051 Uiso 1 1 calc R U . . .
H43C H 0.672722 1.070455 0.135343 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6686(4) 1.0497(3) 0.2659(2) 0.0324(8) Uani 1 1 d . . . . .
H41A H 0.627496 1.099683 0.247070 0.049 Uiso 1 1 calc R U . . .
H41B H 0.763293 1.079140 0.289148 0.049 Uiso 1 1 calc R U . . .
H41C H 0.619004 1.019063 0.298475 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5064(4) 0.8538(3) 0.00089(19) 0.0357(9) Uani 1 1 d . . . . .
H46A H 0.414436 0.859399 -0.017121 0.053 Uiso 1 1 calc R U . . .
H46B H 0.536798 0.821549 -0.034979 0.053 Uiso 1 1 calc R U . . .
H46C H 0.567644 0.918425 0.016101 0.053 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'
Fe Fe -1.1336 3.1974 '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 3 12 0.0155
-1 3 12 0.0164
-6 1 6 0.0704
3 2 8 0.0445
-1 4 11 0.0169
1 -8 -7 0.0213
-2 7 7 0.0205
5 4 -3 0.0533
0 -9 5 0.0413
0 7 -9 0.0155
0 0 -13 0.0169
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
Sb4 Sb6 Sb3 89.451(7) . . ?
Sb4 Sb6 Sb5 59.257(6) . . ?
Sb5 Sb6 Sb3 90.171(7) . . ?
Fe3 Sb6 Sb3 55.031(11) . . ?
Fe3 Sb6 Sb4 102.591(12) . . ?
Fe3 Sb6 Sb5 55.833(11) . . ?
Fe3 Sb6 Fe1 104.749(15) . . ?
Fe1 Sb6 Sb3 54.290(11) . . ?
Fe1 Sb6 Sb4 55.610(11) . . ?
Fe1 Sb6 Sb5 102.813(12) . . ?
Sb2 Sb3 Sb6 90.530(7) . . ?
Sb2 Sb3 Sb1 60.317(6) . . ?
Sb1 Sb3 Sb6 91.076(7) . . ?
Fe3 Sb3 Sb6 54.469(11) . . ?
Fe3 Sb3 Sb2 55.714(11) . . ?
Fe3 Sb3 Sb1 103.592(12) . . ?
Fe1 Sb3 Sb6 55.005(11) . . ?
Fe1 Sb3 Sb2 103.872(12) . . ?
Fe1 Sb3 Sb1 56.289(11) . . ?
Fe1 Sb3 Fe3 104.890(15) . . ?
Sb3 Sb2 Sb1 60.025(6) . . ?
Sb3 Sb2 Sb5 89.913(7) . . ?
Sb1 Sb2 Sb5 90.014(7) . . ?
Fe2 Sb2 Sb3 102.996(12) . . ?
Fe2 Sb2 Sb1 55.928(11) . . ?
Fe2 Sb2 Sb5 54.025(11) . . ?
Fe3 Sb2 Sb3 56.688(11) . . ?
Fe3 Sb2 Sb1 104.119(12) . . ?
Fe3 Sb2 Sb5 54.204(11) . . ?
Fe3 Sb2 Fe2 104.164(15) . . ?
Sb6 Sb4 Sb1 90.312(7) . . ?
Sb5 Sb4 Sb6 60.386(6) . . ?
Sb5 Sb4 Sb1 90.744(7) . . ?
Fe2 Sb4 Sb6 103.502(11) . . ?
Fe2 Sb4 Sb1 54.321(11) . . ?
Fe2 Sb4 Sb5 56.234(11) . . ?
Fe2 Sb4 Fe1 104.512(15) . . ?
Fe1 Sb4 Sb6 56.219(11) . . ?
Fe1 Sb4 Sb1 54.478(11) . . ?
Fe1 Sb4 Sb5 104.202(12) . . ?
Sb3 Sb1 Sb2 59.658(6) . . ?
Sb3 Sb1 Sb4 89.161(7) . . ?
Sb2 Sb1 Sb4 89.441(7) . . ?
Fe2 Sb1 Sb3 102.638(12) . . ?
Fe2 Sb1 Sb2 55.843(10) . . ?
Fe2 Sb1 Sb4 54.060(11) . . ?
Fe2 Sb1 Fe1 103.897(15) . . ?
Fe1 Sb1 Sb3 55.718(11) . . ?
Fe1 Sb1 Sb2 102.898(12) . . ?
Fe1 Sb1 Sb4 54.075(11) . . ?
Sb6 Sb5 Sb2 89.372(7) . . ?
Sb4 Sb5 Sb6 60.357(6) . . ?
Sb4 Sb5 Sb2 89.796(7) . . ?
Fe2 Sb5 Sb6 103.400(12) . . ?
Fe2 Sb5 Sb2 54.111(11) . . ?
Fe2 Sb5 Sb4 56.132(11) . . ?
Fe2 Sb5 Fe3 103.918(15) . . ?
Fe3 Sb5 Sb6 55.835(11) . . ?
Fe3 Sb5 Sb2 53.854(11) . . ?
Fe3 Sb5 Sb4 103.474(12) . . ?
Sb2 Fe2 Sb1 68.230(12) . . ?
Sb4 Fe2 Sb2 107.681(16) . . ?
Sb4 Fe2 Sb1 71.619(12) . . ?
Sb4 Fe2 Sb5 67.634(12) . . ?
Sb5 Fe2 Sb2 71.865(12) . . ?
Sb5 Fe2 Sb1 108.552(16) . . ?
C21 Fe2 Sb2 105.26(8) . . ?
C21 Fe2 Sb4 137.35(8) . . ?
C21 Fe2 Sb1 147.56(9) . . ?
C21 Fe2 Sb5 98.53(8) . . ?
C21 Fe2 C20 39.37(11) . . ?
C21 Fe2 C22 38.59(12) . . ?
C21 Fe2 C19 65.62(11) . . ?
C20 Fe2 Sb2 143.06(8) . . ?
C20 Fe2 Sb4 100.75(8) . . ?
C20 Fe2 Sb1 145.30(8) . . ?
C20 Fe2 Sb5 98.72(8) . . ?
C22 Fe2 Sb2 91.93(8) . . ?
C22 Fe2 Sb4 158.37(8) . . ?
C22 Fe2 Sb1 108.97(8) . . ?
C22 Fe2 Sb5 129.22(8) . . ?
C22 Fe2 C20 65.95(11) . . ?
C19 Fe2 Sb2 154.68(8) . . ?
C19 Fe2 Sb4 92.81(8) . . ?
C19 Fe2 Sb1 106.06(8) . . ?
C19 Fe2 Sb5 131.37(8) . . ?
C19 Fe2 C20 39.45(12) . . ?
C19 Fe2 C22 65.96(11) . . ?
C18 Fe2 Sb2 115.38(8) . . ?
C18 Fe2 Sb4 121.23(8) . . ?
C18 Fe2 Sb1 88.96(8) . . ?
C18 Fe2 Sb5 162.44(8) . . ?
C18 Fe2 C21 64.48(11) . . ?
C18 Fe2 C20 65.61(11) . . ?
C18 Fe2 C22 38.61(11) . . ?
C18 Fe2 C19 39.37(12) . . ?
Sb6 Fe3 Sb3 70.500(13) . . ?
Sb6 Fe3 Sb5 68.332(12) . . ?
Sb2 Fe3 Sb6 108.005(16) . . ?
Sb2 Fe3 Sb3 67.599(13) . . ?
Sb2 Fe3 Sb5 71.943(12) . . ?
Sb5 Fe3 Sb3 107.246(16) . . ?
C4 Fe3 Sb6 100.17(9) . . ?
C4 Fe3 Sb3 104.93(9) . . ?
C4 Fe3 Sb2 145.41(9) . . ?
C4 Fe3 Sb5 139.08(9) . . ?
C4 Fe3 C3 39.09(12) . . ?
C4 Fe3 C5 38.68(12) . . ?
C4 Fe3 C2 65.85(12) . . ?
C3 Fe3 Sb6 99.50(8) . . ?
C3 Fe3 Sb3 142.03(9) . . ?
C3 Fe3 Sb2 146.50(9) . . ?
C3 Fe3 Sb5 102.08(8) . . ?
C3 Fe3 C5 65.74(12) . . ?
C1 Fe3 Sb6 163.81(9) . . ?
C1 Fe3 Sb3 117.14(9) . . ?
C1 Fe3 Sb2 88.18(8) . . ?
C1 Fe3 Sb5 119.04(8) . . ?
C1 Fe3 C4 64.56(12) . . ?
C1 Fe3 C3 65.46(12) . . ?
C1 Fe3 C5 38.70(12) . . ?
C1 Fe3 C2 39.41(12) . . ?
C5 Fe3 Sb6 131.14(8) . . ?
C5 Fe3 Sb3 92.79(9) . . ?
C5 Fe3 Sb2 106.77(9) . . ?
C5 Fe3 Sb5 156.91(9) . . ?
C2 Fe3 Sb6 131.18(8) . . ?
C2 Fe3 Sb3 156.41(8) . . ?
C2 Fe3 Sb2 106.88(8) . . ?
C2 Fe3 Sb5 91.74(8) . . ?
C2 Fe3 C3 39.64(12) . . ?
C2 Fe3 C5 66.20(11) . . ?
Sb3 Fe1 Sb6 70.705(13) . . ?
Sb3 Fe1 Sb4 107.198(16) . . ?
Sb3 Fe1 Sb1 67.993(12) . . ?
Sb4 Fe1 Sb6 68.171(12) . . ?
Sb4 Fe1 Sb1 71.446(12) . . ?
Sb1 Fe1 Sb6 108.000(16) . . ?
C35 Fe1 Sb6 146.26(9) . . ?
C35 Fe1 Sb3 139.82(9) . . ?
C35 Fe1 Sb4 104.00(8) . . ?
C35 Fe1 Sb1 99.53(9) . . ?
C35 Fe1 C39 38.62(12) . . ?
C35 Fe1 C37 65.54(12) . . ?
C35 Fe1 C36 39.19(12) . . ?
C39 Fe1 Sb6 107.69(8) . . ?
C39 Fe1 Sb3 157.56(8) . . ?
C39 Fe1 Sb4 92.13(8) . . ?
C39 Fe1 Sb1 130.89(8) . . ?
C39 Fe1 C37 65.98(11) . . ?
C39 Fe1 C36 65.83(11) . . ?
C37 Fe1 Sb6 107.74(9) . . ?
C37 Fe1 Sb3 92.76(8) . . ?
C37 Fe1 Sb4 155.98(8) . . ?
C37 Fe1 Sb1 130.08(9) . . ?
C37 Fe1 C36 39.43(12) . . ?
C38 Fe1 Sb6 89.08(9) . . ?
C38 Fe1 Sb3 119.47(8) . . ?
C38 Fe1 Sb4 116.96(8) . . ?
C38 Fe1 Sb1 162.92(9) . . ?
C38 Fe1 C35 64.59(12) . . ?
C38 Fe1 C39 38.79(12) . . ?
C38 Fe1 C37 39.31(12) . . ?
C38 Fe1 C36 65.55(12) . . ?
C36 Fe1 Sb6 147.11(9) . . ?
C36 Fe1 Sb3 102.79(8) . . ?
C36 Fe1 Sb4 141.15(9) . . ?
C36 Fe1 Sb1 98.36(9) . . ?
Fe2 C21 H21 122.3 . . ?
C20 C21 Fe2 72.36(16) . . ?
C20 C21 H21 124.4 . . ?
C22 C21 Fe2 72.47(17) . . ?
C22 C21 H21 124.4 . . ?
C22 C21 C20 111.1(3) . . ?
C21 C20 Fe2 68.27(16) . . ?
C21 C20 C27 120.6(3) . . ?
C21 C20 C19 105.6(3) . . ?
C27 C20 Fe2 136.1(2) . . ?
C19 C20 Fe2 69.67(15) . . ?
C19 C20 C27 132.4(3) . . ?
Fe3 C4 H4 122.4 . . ?
C3 C4 Fe3 72.19(16) . . ?
C3 C4 H4 124.5 . . ?
C5 C4 Fe3 72.43(16) . . ?
C5 C4 H4 124.5 . . ?
C5 C4 C3 110.9(3) . . ?
Fe1 C35 H35 122.5 . . ?
C39 C35 Fe1 72.23(17) . . ?
C39 C35 H35 124.5 . . ?
C39 C35 C36 111.0(3) . . ?
C36 C35 Fe1 72.32(17) . . ?
C36 C35 H35 124.5 . . ?
C35 C39 Fe1 69.15(17) . . ?
C35 C39 C38 105.8(3) . . ?
C35 C39 C48 127.3(3) . . ?
C38 C39 Fe1 68.81(16) . . ?
C38 C39 C48 124.7(3) . . ?
C48 C39 Fe1 139.6(2) . . ?
C4 C3 Fe3 68.71(17) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C10 119.8(3) . . ?
C2 C3 Fe3 69.67(17) . . ?
C2 C3 C10 132.6(3) . . ?
C10 C3 Fe3 135.6(2) . . ?
C21 C22 Fe2 68.93(16) . . ?
C21 C22 C31 127.2(3) . . ?
C31 C22 Fe2 139.3(2) . . ?
C18 C22 Fe2 68.65(16) . . ?
C18 C22 C21 105.7(3) . . ?
C18 C22 C31 125.1(3) . . ?
C20 C27 C28 110.8(2) . . ?
C30 C27 C20 115.6(3) . . ?
C30 C27 C28 105.8(3) . . ?
C30 C27 C29 111.2(3) . . ?
C29 C27 C20 106.9(3) . . ?
C29 C27 C28 106.1(3) . . ?
Fe3 C1 H1 123.0 . . ?
C5 C1 Fe3 72.52(17) . . ?
C5 C1 H1 124.4 . . ?
C5 C1 C2 111.1(3) . . ?
C2 C1 Fe3 71.61(17) . . ?
C2 C1 H1 124.4 . . ?
C44 C37 Fe1 136.4(2) . . ?
C38 C37 Fe1 68.43(16) . . ?
C38 C37 C44 116.9(3) . . ?
C38 C37 C36 106.1(3) . . ?
C36 C37 Fe1 70.52(16) . . ?
C36 C37 C44 135.1(3) . . ?
C22 C31 C32 111.7(3) . . ?
C22 C31 C33 112.1(2) . . ?
C22 C31 C34 105.0(2) . . ?
C32 C31 C34 108.5(3) . . ?
C33 C31 C32 110.3(3) . . ?
C33 C31 C34 109.1(3) . . ?
C4 C5 Fe3 68.89(16) . . ?
C4 C5 C1 105.6(3) . . ?
C4 C5 C14 126.7(3) . . ?
C1 C5 Fe3 68.77(16) . . ?
C1 C5 C14 125.7(3) . . ?
C14 C5 Fe3 138.7(2) . . ?
C5 C14 C16 105.5(3) . . ?
C15 C14 C5 112.6(3) . . ?
C15 C14 C17 110.2(3) . . ?
C15 C14 C16 108.4(3) . . ?
C17 C14 C5 111.8(3) . . ?
C17 C14 C16 108.0(3) . . ?
C37 C44 C46 105.5(3) . . ?
C45 C44 C37 118.0(3) . . ?
C45 C44 C47 106.1(3) . . ?
C45 C44 C46 108.8(3) . . ?
C47 C44 C37 110.8(3) . . ?
C47 C44 C46 107.3(3) . . ?
C3 C2 Fe3 70.69(17) . . ?
C3 C2 C6 135.5(3) . . ?
C1 C2 Fe3 68.98(17) . . ?
C1 C2 C3 105.8(3) . . ?
C1 C2 C6 116.9(3) . . ?
C6 C2 Fe3 135.7(2) . . ?
C20 C19 Fe2 70.88(16) . . ?
C20 C19 C23 135.1(3) . . ?
C18 C19 Fe2 68.61(15) . . ?
C18 C19 C20 106.4(2) . . ?
C18 C19 C23 116.6(3) . . ?
C23 C19 Fe2 136.3(2) . . ?
Fe2 C18 H18 122.3 . . ?
C22 C18 Fe2 72.74(17) . . ?
C22 C18 C19 111.1(3) . . ?
C22 C18 H18 124.5 . . ?
C19 C18 Fe2 72.02(17) . . ?
C19 C18 H18 124.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
Fe1 C38 H38 122.3 . . ?
C39 C38 Fe1 72.39(17) . . ?
C39 C38 C37 110.9(3) . . ?
C39 C38 H38 124.6 . . ?
C37 C38 Fe1 72.27(17) . . ?
C37 C38 H38 124.6 . . ?
C35 C36 Fe1 68.50(17) . . ?
C35 C36 C37 106.1(3) . . ?
C35 C36 C40 120.1(3) . . ?
C37 C36 Fe1 70.05(16) . . ?
C37 C36 C40 132.5(3) . . ?
C40 C36 Fe1 135.6(2) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C23 C19 117.8(3) . . ?
C26 C23 C25 105.3(3) . . ?
C26 C23 C24 108.9(3) . . ?
C25 C23 C19 110.8(2) . . ?
C25 C23 C24 108.2(3) . . ?
C24 C23 C19 105.5(2) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C7 C6 C2 111.1(3) . . ?
C7 C6 C8 105.8(3) . . ?
C7 C6 C9 108.0(3) . . ?
C8 C6 C2 118.0(3) . . ?
C8 C6 C9 107.5(3) . . ?
C9 C6 C2 106.1(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 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 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C48 C51 112.6(3) . . ?
C39 C48 C50 105.6(2) . . ?
C39 C48 C49 112.1(3) . . ?
C51 C48 C50 108.7(3) . . ?
C51 C48 C49 110.1(3) . . ?
C49 C48 C50 107.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C40 C36 115.1(3) . . ?
C42 C40 C43 110.5(3) . . ?
C43 C40 C36 107.5(3) . . ?
C41 C40 C36 110.4(3) . . ?
C41 C40 C42 106.5(3) . . ?
C41 C40 C43 106.6(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 . . ?
C12 C10 C3 115.1(3) . . ?
C12 C10 C13 106.0(3) . . ?
C11 C10 C3 107.6(3) . . ?
C11 C10 C12 111.0(3) . . ?
C11 C10 C13 106.4(3) . . ?
C13 C10 C3 110.5(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
Sb6 Sb3 3.0286(3) . ?
Sb6 Sb4 2.9359(3) . ?
Sb6 Sb5 2.9367(3) . ?
Sb6 Fe3 2.6147(5) . ?
Sb6 Fe1 2.6287(5) . ?
Sb3 Sb2 2.9127(3) . ?
Sb3 Sb1 2.9236(3) . ?
Sb3 Fe3 2.6328(5) . ?
Sb3 Fe1 2.6055(5) . ?
Sb2 Sb1 2.9322(3) . ?
Sb2 Sb5 3.0648(3) . ?
Sb2 Fe2 2.6127(4) . ?
Sb2 Fe3 2.6030(5) . ?
Sb4 Sb1 3.0554(3) . ?
Sb4 Sb5 2.9033(3) . ?
Sb4 Fe2 2.6068(5) . ?
Sb4 Fe1 2.6099(5) . ?
Sb1 Fe2 2.6153(5) . ?
Sb1 Fe1 2.6231(5) . ?
Sb5 Fe2 2.6099(5) . ?
Sb5 Fe3 2.6146(5) . ?
Fe2 C21 2.109(3) . ?
Fe2 C20 2.164(3) . ?
Fe2 C22 2.155(3) . ?
Fe2 C19 2.147(3) . ?
Fe2 C18 2.102(3) . ?
Fe3 C4 2.113(3) . ?
Fe3 C3 2.159(3) . ?
Fe3 C1 2.110(3) . ?
Fe3 C5 2.159(3) . ?
Fe3 C2 2.145(3) . ?
Fe1 C35 2.112(3) . ?
Fe1 C39 2.152(3) . ?
Fe1 C37 2.156(3) . ?
Fe1 C38 2.105(3) . ?
Fe1 C36 2.163(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.440(4) . ?
C21 C22 1.410(4) . ?
C20 C27 1.540(4) . ?
C20 C19 1.455(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.430(5) . ?
C4 C5 1.415(4) . ?
C35 H35 0.9500 . ?
C35 C39 1.411(4) . ?
C35 C36 1.434(4) . ?
C39 C38 1.415(4) . ?
C39 C48 1.528(4) . ?
C3 C2 1.459(4) . ?
C3 C10 1.541(4) . ?
C22 C31 1.525(4) . ?
C22 C18 1.408(4) . ?
C27 C30 1.529(5) . ?
C27 C28 1.542(4) . ?
C27 C29 1.535(4) . ?
C1 H1 0.9500 . ?
C1 C5 1.415(4) . ?
C1 C2 1.435(5) . ?
C37 C44 1.546(4) . ?
C37 C38 1.434(4) . ?
C37 C36 1.457(5) . ?
C31 C32 1.530(5) . ?
C31 C33 1.527(5) . ?
C31 C34 1.547(4) . ?
C5 C14 1.531(5) . ?
C14 C15 1.523(5) . ?
C14 C17 1.527(5) . ?
C14 C16 1.547(5) . ?
C44 C45 1.530(5) . ?
C44 C47 1.540(5) . ?
C44 C46 1.548(5) . ?
C2 C6 1.549(4) . ?
C19 C18 1.432(4) . ?
C19 C23 1.552(4) . ?
C18 H18 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.528(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.538(5) . ?
C38 H38 0.9500 . ?
C36 C40 1.549(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 C24 1.547(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C48 1.530(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.539(5) . ?
C6 C8 1.540(5) . ?
C6 C9 1.543(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.540(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.535(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.540(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.535(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C10 1.540(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 C42 1.537(5) . ?
C40 C43 1.542(5) . ?
C40 C41 1.535(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
Fe2 C21 C20 C27 131.8(3) . . . . ?
Fe2 C21 C20 C19 -60.02(19) . . . . ?
Fe2 C21 C22 C31 -136.6(3) . . . . ?
Fe2 C21 C22 C18 59.10(19) . . . . ?
Fe2 C20 C27 C30 -41.8(4) . . . . ?
Fe2 C20 C27 C28 78.6(4) . . . . ?
Fe2 C20 C27 C29 -166.2(2) . . . . ?
Fe2 C20 C19 C18 -59.72(18) . . . . ?
Fe2 C20 C19 C23 137.3(3) . . . . ?
Fe2 C22 C31 C32 -74.7(4) . . . . ?
Fe2 C22 C31 C33 49.7(4) . . . . ?
Fe2 C22 C31 C34 168.0(3) . . . . ?
Fe2 C22 C18 C19 62.2(2) . . . . ?
Fe2 C19 C18 C22 -62.6(2) . . . . ?
Fe2 C19 C23 C26 82.9(4) . . . . ?
Fe2 C19 C23 C25 -38.4(4) . . . . ?
Fe2 C19 C23 C24 -155.3(3) . . . . ?
Fe3 C4 C3 C2 -59.7(2) . . . . ?
Fe3 C4 C3 C10 131.3(3) . . . . ?
Fe3 C4 C5 C1 59.3(2) . . . . ?
Fe3 C4 C5 C14 -135.8(3) . . . . ?
Fe3 C3 C2 C1 -60.39(19) . . . . ?
Fe3 C3 C2 C6 136.5(3) . . . . ?
Fe3 C3 C10 C12 -42.7(4) . . . . ?
Fe3 C3 C10 C11 -167.0(3) . . . . ?
Fe3 C3 C10 C13 77.2(4) . . . . ?
Fe3 C1 C5 C4 -59.3(2) . . . . ?
Fe3 C1 C5 C14 135.5(3) . . . . ?
Fe3 C1 C2 C3 61.52(19) . . . . ?
Fe3 C1 C2 C6 -131.6(2) . . . . ?
Fe3 C5 C14 C15 54.3(4) . . . . ?
Fe3 C5 C14 C17 -70.5(4) . . . . ?
Fe3 C5 C14 C16 172.3(3) . . . . ?
Fe3 C2 C6 C7 -39.0(4) . . . . ?
Fe3 C2 C6 C8 83.4(4) . . . . ?
Fe3 C2 C6 C9 -156.1(3) . . . . ?
Fe1 C35 C39 C38 -59.4(2) . . . . ?
Fe1 C35 C39 C48 137.3(3) . . . . ?
Fe1 C35 C36 C37 60.3(2) . . . . ?
Fe1 C35 C36 C40 -131.2(3) . . . . ?
Fe1 C39 C38 C37 -62.4(2) . . . . ?
Fe1 C39 C48 C51 -52.4(4) . . . . ?
Fe1 C39 C48 C50 -170.8(3) . . . . ?
Fe1 C39 C48 C49 72.4(4) . . . . ?
Fe1 C37 C44 C45 -82.4(4) . . . . ?
Fe1 C37 C44 C47 40.1(4) . . . . ?
Fe1 C37 C44 C46 155.9(3) . . . . ?
Fe1 C37 C38 C39 62.5(2) . . . . ?
Fe1 C37 C36 C35 -59.3(2) . . . . ?
Fe1 C37 C36 C40 134.2(3) . . . . ?
Fe1 C36 C40 C42 43.5(5) . . . . ?
Fe1 C36 C40 C43 167.0(3) . . . . ?
Fe1 C36 C40 C41 -77.1(4) . . . . ?
C21 C20 C27 C30 -131.5(3) . . . . ?
C21 C20 C27 C28 -11.1(4) . . . . ?
C21 C20 C27 C29 104.0(3) . . . . ?
C21 C20 C19 Fe2 59.11(19) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C21 C20 C19 C23 -163.6(3) . . . . ?
C21 C22 C31 C32 26.2(4) . . . . ?
C21 C22 C31 C33 150.6(3) . . . . ?
C21 C22 C31 C34 -91.1(3) . . . . ?
C21 C22 C18 Fe2 -59.28(19) . . . . ?
C21 C22 C18 C19 2.9(3) . . . . ?
C20 C21 C22 Fe2 -62.4(2) . . . . ?
C20 C21 C22 C31 160.9(3) . . . . ?
C20 C21 C22 C18 -3.3(3) . . . . ?
C20 C19 C18 Fe2 61.20(19) . . . . ?
C20 C19 C18 C22 -1.4(3) . . . . ?
C20 C19 C23 C26 -29.2(5) . . . . ?
C20 C19 C23 C25 -150.5(3) . . . . ?
C20 C19 C23 C24 92.6(4) . . . . ?
C4 C3 C2 Fe3 59.1(2) . . . . ?
C4 C3 C2 C1 -1.3(3) . . . . ?
C4 C3 C2 C6 -164.4(3) . . . . ?
C4 C3 C10 C12 -131.9(3) . . . . ?
C4 C3 C10 C11 103.8(3) . . . . ?
C4 C3 C10 C13 -12.0(4) . . . . ?
C4 C5 C14 C15 154.0(3) . . . . ?
C4 C5 C14 C17 29.3(4) . . . . ?
C4 C5 C14 C16 -87.9(4) . . . . ?
C35 C39 C38 Fe1 59.6(2) . . . . ?
C35 C39 C38 C37 -2.8(3) . . . . ?
C35 C39 C48 C51 -154.2(3) . . . . ?
C35 C39 C48 C50 87.4(4) . . . . ?
C35 C39 C48 C49 -29.4(4) . . . . ?
C35 C36 C40 C42 132.7(3) . . . . ?
C35 C36 C40 C43 -103.7(3) . . . . ?
C35 C36 C40 C41 12.2(4) . . . . ?
C39 C35 C36 Fe1 -62.2(2) . . . . ?
C39 C35 C36 C37 -1.9(3) . . . . ?
C39 C35 C36 C40 166.5(3) . . . . ?
C3 C4 C5 Fe3 -62.3(2) . . . . ?
C3 C4 C5 C1 -3.1(3) . . . . ?
C3 C4 C5 C14 161.9(3) . . . . ?
C3 C2 C6 C7 -150.4(3) . . . . ?
C3 C2 C6 C8 -28.1(5) . . . . ?
C3 C2 C6 C9 92.5(4) . . . . ?
C22 C21 C20 Fe2 62.5(2) . . . . ?
C22 C21 C20 C27 -165.7(3) . . . . ?
C22 C21 C20 C19 2.5(3) . . . . ?
C27 C20 C19 Fe2 -134.7(3) . . . . ?
C27 C20 C19 C18 165.6(3) . . . . ?
C27 C20 C19 C23 2.7(6) . . . . ?
C1 C5 C14 C15 -44.0(4) . . . . ?
C1 C5 C14 C17 -168.7(3) . . . . ?
C1 C5 C14 C16 74.1(4) . . . . ?
C1 C2 C6 C7 47.8(4) . . . . ?
C1 C2 C6 C8 170.1(3) . . . . ?
C1 C2 C6 C9 -69.3(3) . . . . ?
C37 C36 C40 C42 -62.3(5) . . . . ?
C37 C36 C40 C43 61.2(4) . . . . ?
C37 C36 C40 C41 177.1(3) . . . . ?
C31 C22 C18 Fe2 136.0(3) . . . . ?
C31 C22 C18 C19 -161.7(3) . . . . ?
C5 C4 C3 Fe3 62.5(2) . . . . ?
C5 C4 C3 C2 2.7(3) . . . . ?
C5 C4 C3 C10 -166.2(3) . . . . ?
C5 C1 C2 Fe3 -62.1(2) . . . . ?
C5 C1 C2 C3 -0.6(3) . . . . ?
C5 C1 C2 C6 166.2(2) . . . . ?
C44 C37 C38 Fe1 132.3(3) . . . . ?
C44 C37 C38 C39 -165.2(3) . . . . ?
C44 C37 C36 Fe1 -137.2(4) . . . . ?
C44 C37 C36 C35 163.5(3) . . . . ?
C44 C37 C36 C40 -3.0(6) . . . . ?
C2 C3 C10 C12 62.6(4) . . . . ?
C2 C3 C10 C11 -61.7(4) . . . . ?
C2 C3 C10 C13 -177.5(3) . . . . ?
C2 C1 C5 Fe3 61.6(2) . . . . ?
C2 C1 C5 C4 2.2(3) . . . . ?
C2 C1 C5 C14 -162.9(3) . . . . ?
C19 C20 C27 C30 64.0(4) . . . . ?
C19 C20 C27 C28 -175.7(3) . . . . ?
C19 C20 C27 C29 -60.5(4) . . . . ?
C18 C22 C31 C32 -172.4(3) . . . . ?
C18 C22 C31 C33 -48.0(4) . . . . ?
C18 C22 C31 C34 70.3(4) . . . . ?
C18 C19 C23 C26 169.1(3) . . . . ?
C18 C19 C23 C25 47.8(4) . . . . ?
C18 C19 C23 C24 -69.1(3) . . . . ?
C38 C39 C48 C51 45.4(4) . . . . ?
C38 C39 C48 C50 -73.0(4) . . . . ?
C38 C39 C48 C49 170.2(3) . . . . ?
C38 C37 C44 C45 -168.6(3) . . . . ?
C38 C37 C44 C47 -46.2(4) . . . . ?
C38 C37 C44 C46 69.7(4) . . . . ?
C38 C37 C36 Fe1 59.45(19) . . . . ?
C38 C37 C36 C35 0.2(3) . . . . ?
C38 C37 C36 C40 -166.3(3) . . . . ?
C36 C35 C39 Fe1 62.3(2) . . . . ?
C36 C35 C39 C38 2.9(3) . . . . ?
C36 C35 C39 C48 -160.4(3) . . . . ?
C36 C37 C44 C45 29.3(5) . . . . ?
C36 C37 C44 C47 151.8(3) . . . . ?
C36 C37 C44 C46 -92.4(4) . . . . ?
C36 C37 C38 Fe1 -60.8(2) . . . . ?
C36 C37 C38 C39 1.7(3) . . . . ?
C23 C19 C18 Fe2 -132.2(2) . . . . ?
C23 C19 C18 C22 165.2(2) . . . . ?
C48 C39 C38 Fe1 -136.5(3) . . . . ?
C48 C39 C38 C37 161.1(3) . . . . ?
C10 C3 C2 Fe3 -133.9(3) . . . . ?
C10 C3 C2 C1 165.7(3) . . . . ?
C10 C3 C2 C6 2.5(6) . . . . ?
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
-0.8734 3.1077 11.8392 0.1967 0.8295 0.5226
-1.0000 3.0000 12.0000 0.2079 0.8183 0.5431
-6.0000 1.0000 6.0001 -0.0381 -0.1640 0.9163
3.0000 2.0000 7.9999 0.2606 0.9024 -0.0680
-1.0000 4.0000 11.0000 0.0854 0.8365 0.5086
1.0000 -8.0000 -7.0000 0.4043 -0.9093 -0.3706
-2.0000 7.0000 7.0000 -0.3557 0.7364 0.4871
5.0000 4.0000 -3.0001 -0.2828 0.6169 -0.6891
0.0000 -9.0000 5.0000 0.9397 -0.3934 0.1693
-0.0000 7.0000 -9.0000 -0.9382 0.0126 -0.3120
0.0000 0.0000 -13.0000 -0.5273 -0.7462 -0.4587
