# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_heve252_tw_2_abs_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2120095'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Sb, Al C16 F36 O4'
_chemical_formula_sum            'C36 H30 Al F36 O4 Sb'
_chemical_formula_weight         1359.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Sb Al O4 F36'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9078(2)
_cell_length_b                   20.33870(10)
_cell_length_c                   22.0435(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.2420(10)
_cell_angle_gamma                90
_cell_volume                     9665.55(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57894
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.0050
_cell_measurement_theta_min      2.9730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.383
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -10 0 0.0715
11 5 -9 0.0747
6 10 -8 0.0739
-11 8 2 0.0727
-13 5 5 0.0587
-9 -7 9 0.0640
12 8 0 0.0720
1 3 13 0.0840
7 6 9 0.0773
-11 -6 7 0.0573
-11 -8 -2 0.0487
8 2 -13 0.0722
11 -5 -8 0.0753
6 -12 -4 0.0728
0 13 0 0.0915
4 -11 -8 0.0673
8 -2 -13 0.0627
9 11 -1 0.0728
-14 1 1 0.0446
11 -5 5 0.0868
3 -8 10 0.0765
-14 -3 -1 0.0334
5 11 5 0.0721

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.124
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
8.9387 -10.0263 0.0812 0.0304 -0.9851 0.1086
11.0100 5.0212 -8.9251 0.0446 -0.0310 0.9928
6.0345 10.0327 -7.9646 -0.0160 0.4686 0.8807
-10.9439 8.0195 1.9054 -0.0263 0.9193 -0.3366
-12.9586 5.0086 4.8965 -0.0519 0.7788 -0.6307
-9.0237 -7.0266 8.9436 -0.0448 -0.1744 -0.9615
11.9158 8.0089 0.1529 -0.6336 -0.0156 0.8329
0.8671 2.9797 13.1048 -0.9233 -0.0402 -0.2952
6.8638 5.9901 9.1524 -0.9634 -0.0531 0.2243
-10.9906 -6.0193 6.9096 0.1096 -0.0020 -0.9574
-10.9034 -8.0056 -2.1550 0.7245 0.0015 -0.7174
8.0698 2.0249 -12.9922 0.4797 -0.0323 0.8877
11.0015 -5.0014 -7.9393 0.2992 -0.6534 0.6364
5.9984 -12.0206 -3.9839 0.4339 -0.9256 0.0358
-0.0015 13.0268 0.0272 -0.4108 0.7909 0.4193
4.0508 -11.0093 -8.0313 0.7110 -0.7254 0.1076
8.0703 -1.9834 -13.0006 0.6061 -0.2757 0.7587
8.9459 11.0190 -0.8815 -0.5719 0.3065 0.8198
-13.9126 1.0089 0.8500 0.3514 0.6329 -0.6723
10.8759 -5.0272 5.1479 -0.4976 -0.8342 0.1965
2.8835 -8.0383 10.0844 -0.4554 -0.7514 -0.4527
-13.8928 -2.9953 -1.1718 0.6004 0.4174 -0.7336
4.9157 11.0096 5.1133 -0.8127 0.3904 0.4251

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.523
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  70.00   0.50    0.20    --   62.52 -95.00 -30.00   90
  2  ω     31.00  57.00   0.50    0.20    --   62.52  15.00  60.00   52
  3  ω     25.00  71.00   0.50    0.20    --   62.52 -95.00 120.00   92
  4  ω     34.00  63.00   0.50    0.20    --   62.52 -95.00 -60.00   58
  5  ω     61.00 108.00   0.50    0.20    --   62.52  15.00  60.00   94
  6  ω     40.00  67.00   0.50    0.20    --   62.52 -95.00-150.00   54
  7  ω    -54.00 -27.00   0.50    0.20    --  -70.22 125.00 150.00   54
  8  ω    -99.00 -64.00   0.50    0.20    --  -70.22 125.00 150.00   70
  9  ω   -115.00 -57.00   0.50    0.20    --  -70.22 -15.00  30.00  116
 10  ω     48.00  74.00   0.50    0.20    --   75.28 -95.00 -60.00   52
 11  ω   -110.00 -83.00   0.50    0.20    --  -75.50 -71.00 -11.98   54
 12  ω     58.00  84.00   0.50    0.20    --   75.56 -95.00 -90.00   52
 13  ω     51.00  77.00   0.50    0.20    --   75.56 -95.00  30.00   52
 14  ω     71.00  96.00   0.50    0.20    --   75.56-125.00 -30.00   50
 15  ω     76.00 102.00   0.50    0.20    --   78.00-115.00-165.85   52
 16  ω     88.00 116.00   0.50    0.20    --   79.50  34.00 -48.96   56
 17  ω     91.00 122.00   0.50    0.20    --   79.50  19.00 -22.10   62
 18  ω     40.00  82.00   0.50    0.20    --   79.50-102.00 179.34   84
 19  ω     50.00 100.00   0.50    0.20    --   79.50  18.00  89.75  100
 20  ω     48.00 100.00   0.50    0.20    --   79.50  15.00 -48.15  104
 21  ω     44.00  99.00   0.50    0.20    --   79.50-110.00-138.46  110
 22  ω     58.00 106.00   0.50    0.20    --   79.50-127.00  55.15   96
 23  ω     82.00 119.00   0.50    0.20    --   79.50  22.00  16.70   74
 24  ω     43.00  76.00   0.50    0.20    --   79.50-113.00-102.52   66
 25  ω     73.00 122.00   0.50    0.20    --   79.50  22.00 174.37   98
 26  ω     52.00 101.00   0.50    0.20    --   79.50   3.00-112.09   98
 27  ω     58.00  85.00   0.50    0.20    --   79.50 170.00  43.65   54
 28  ω     95.00 122.00   0.50    0.20    --   79.50  12.00 153.06   54
 29  ω     75.00 122.00   0.50    0.20    --   79.50  22.00-127.27   94
 30  ω     50.00  77.00   0.50    0.20    --   79.50  -2.00  -1.75   54
 31  ω     44.00  79.00   0.50    0.20    --   79.50 -90.00 -16.45   70
 32  ω     50.00 100.00   0.50    0.20    --   79.50-122.00 -10.50  100
 33  ω     70.00 118.00   0.50    0.20    --   79.50-145.00 -52.53   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0312771000
_diffrn_orient_matrix_UB_12      -0.0314078000
_diffrn_orient_matrix_UB_13      -0.0612471000
_diffrn_orient_matrix_UB_21      -0.0419500000
_diffrn_orient_matrix_UB_22      0.0607409000
_diffrn_orient_matrix_UB_23      -0.0141003000
_diffrn_orient_matrix_UB_31      0.0486425000
_diffrn_orient_matrix_UB_32      0.0322623000
_diffrn_orient_matrix_UB_33      -0.0330831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22178
_reflns_number_total             24123
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2092
_refine_ls_number_reflns         24123
_refine_ls_number_restraints     1980
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.038
_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)+(0.0832P)²+23.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8
 0.2
2. Restrained distances
 C58C-C57
 1.55 with sigma of 0.02
 C59C-C57
 1.55 with sigma of 0.02
 C58B-C57
 1.55 with sigma of 0.02
 F37A-C58A \\sim F37B-C58B \\sim F38B-C58B \\sim F38A-C58A \\sim F39C-C58C
\\sim F37C-C58C \\sim F38C-
 C58C \\sim F39B-C58B \\sim F39A-C58A
 with sigma of 0.02
 F39C-F37C \\sim F37C-F38C \\sim F38C-F39C
 with sigma of 0.02
 F71B-C72B \\sim F70B-C72B \\sim F70C-C72C \\sim F72C-C72C \\sim F70A-C72A
\\sim F71C-C72C \\sim F72B-
 C72B \\sim F71A-C72A \\sim F72A-C72A
 with sigma of 0.02
 F65B-C70B \\sim F66A-C70A \\sim F66B-C70B \\sim F59B-C66B \\sim F65A-C70A
\\sim F65C-C70C \\sim F64A-
 C70A \\sim F64B-C70B \\sim F64C-C70C \\sim F66C-C70C
 with sigma of 0.02
 F67A-C71A \\sim F68A-C71A \\sim F67B-C71B \\sim F68B-C71B \\sim F69B-C71B
\\sim F68C-C71C \\sim F67C-
 C71C \\sim F69A-C71A \\sim F69C-C71C
 with sigma of 0.02
 C71C-C69 \\sim C71A-C69 \\sim C71B-C69 \\sim C70C-C69 \\sim C70A-C69 \\sim
C70B-C69 \\sim C72C-C69 ~
 C72A-C69 \\sim C72B-C69
 with sigma of 0.04
 F40C-C59C \\sim F42C-C59C \\sim F41C-C59C \\sim F41B-C59B \\sim F40B-C59B
\\sim F41A-C59A \\sim F40A-
 C59A \\sim F42A-C59A \\sim F42B-C59B
 with sigma of 0.02
 F44C-C60C \\sim F43C-C60C \\sim F45C-C60C \\sim F44B-C60B \\sim F44A-C60A
\\sim F43B-C60B \\sim F43A-
 C60A \\sim F45B-C60B \\sim F45A-C60A
 with sigma of 0.02
 C65-C67A \\sim C67B-C65 \\sim C65-C66A \\sim C66B-C65 \\sim C68A-C65 \\sim
C68B-C65
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F38C \\sim C58C \\sim F37B \\sim F37A \\sim F37C \\sim F38A \\sim F38B \\sim
F39C \\sim C58B \\sim C58A \\sim F39B \\sim F39A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.7A
C60A \\sim C60C \\sim C60B \\sim C57 \\sim C59B \\sim C59C \\sim C59A \\sim
C58C \\sim C58B \\sim C58A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F71A \\sim F71B \\sim C72B \\sim F72B \\sim F71C \\sim C72A \\sim C72C \\sim
F70B \\sim F70C \\sim F70A \\sim F72C: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
F44C \\sim C60C \\sim F45C \\sim F44A \\sim C60A \\sim F43B \\sim F43C \\sim
F43A \\sim C60B \\sim F45A \\sim F45B \\sim F44B: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.7A
F41C \\sim C59C \\sim F41B \\sim F40C \\sim F40A \\sim C59B \\sim F40B \\sim
F42B \\sim C59A \\sim F42C \\sim F42A \\sim F41A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.7A
C69 \\sim C70B \\sim C70A \\sim C70C \\sim C71B \\sim C71A \\sim C71C \\sim
C72B \\sim C72C \\sim C72A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C70B \\sim F64B \\sim F65B \\sim F66A \\sim C70A \\sim F65A \\sim F66B \\sim
F64A \\sim F65C \\sim C70C \\sim F66C \\sim F64C: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
F68A \\sim F68B \\sim C71B \\sim C71A \\sim F69A \\sim F67C \\sim F67B \\sim
F67A \\sim F68C \\sim F69B \\sim C71C \\sim F69C: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
F60B \\sim C66B \\sim F58B \\sim F59B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
C65 \\sim O7B \\sim O7A \\sim C67A \\sim C67B \\sim C66A \\sim C66B \\sim C68B
\\sim C68A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.7A
F57B \\sim C68B \\sim F56B \\sim F55B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C51B \\sim C51A \\sim C49 \\sim C52B \\sim C52A \\sim C50B \\sim C50A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
F62B \\sim F63B \\sim C67B \\sim F61B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
F19A \\sim F19B \\sim C50B \\sim C50A \\sim F21B \\sim F20A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
F26A \\sim F27B \\sim C52B \\sim C52A \\sim F25A \\sim F25B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
O8B \\sim O8C \\sim O8A \\sim Al2: within 1.9A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 1.9A
F23A \\sim F24B \\sim C51A \\sim C51B \\sim F22B \\sim F22A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
F27A \\sim F20B \\sim C50B \\sim C52A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C51A \\sim F24A \\sim F26B \\sim C52B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: F20A(0.64) F22A(0.64) F26A(0.64) F23A(0.64) F19A(0.64) F25A(0.64)
 F27A(0.64) F21A(0.64) F24A(0.64) C52A(0.64) C50A(0.64) C51A(0.64) C58A(0.45)
 F39A(0.45) F37A(0.45) F38A(0.45) C60A(0.45) F44A(0.45) F45A(0.45) F43A(0.45)
 C59A(0.45) F42A(0.45) F40A(0.45) F41A(0.45) O8A(0.48) C70A(0.48) F65A(0.48)
 F64A(0.48) F66A(0.48) C72A(0.48) F71A(0.48) F72A(0.48) F70A(0.48) C71A(0.48)
 F69A(0.48) F67A(0.48) F68A(0.48) O7A(0.6) C68A(0.6) F63A(0.6) F62A(0.6)
 C67A(0.6) F59A(0.6) F60A(0.6) F58A(0.6) C66A(0.6) F57A(0.6) F55A(0.6)
 F56A(0.6) O8B(0.19) C70B(0.21) F66B(0.21) F64B(0.21) F65B(0.21) C72B(0.21)
 F71B(0.21) F72B(0.21) F70B(0.21) C71B(0.21) F69B(0.21) F67B(0.21) F68B(0.21)
 O8C(0.33) C70C(0.31) F66C(0.31) F64C(0.31) F65C(0.31) C72C(0.31) F71C(0.31)
 F72C(0.31) F70C(0.31) C71C(0.31) F69C(0.31) F67C(0.31) F68C(0.31) C58C(0.21)
 F39C(0.21) F37C(0.21) F38C(0.21) C60C(0.21) F44C(0.21) F45C(0.21) F43C(0.21)
 C59C(0.21) F42C(0.21) F40C(0.21) F41C(0.21) C58B(0.34) F39B(0.34) F37B(0.34)
 F38B(0.34) C60B(0.34) F44B(0.34) F45B(0.34) F43B(0.34) C59B(0.34) F42B(0.34)
 F40B(0.34) F41B(0.34) O7B(0.4) C68B(0.4) F57B(0.4) F56B(0.4) C67B(0.4)
 F62B(0.4) F63B(0.4) F61B(0.4) C66B(0.4) F60B(0.4) F58B(0.4) F59B(0.4)
 C50B(0.36) F21B(0.36) F19B(0.36) F20B(0.36) C52B(0.36) F26B(0.36) F27B(0.36)
 F25B(0.36) C51B(0.36) F24B(0.36) F22B(0.36) F23B(0.36)
5.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C38(H38A,H38B,H38C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C40(H40A,
 H40B,H40C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C29(H29A,H29B,H29C), C37(H37A,H37B,
 H37C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb2 Sb 0.74205(2) 0.50225(2) 0.99320(2) 0.02744(8) Uani 1 1 d . . . . .
Sb1 Sb 0.24640(2) 0.51322(2) 0.51017(2) 0.02925(8) Uani 1 1 d . . . . .
Al2 Al 0.52539(5) 0.26448(6) 0.72163(6) 0.0200(2) Uani 1 1 d . U . . .
Al1 Al 0.97236(5) 0.72950(6) 0.77109(6) 0.0208(2) Uani 1 1 d . . . . .
F14 F 1.11344(15) 0.75875(19) 0.88181(16) 0.0492(9) Uani 1 1 d . . . . .
F30 F 1.0427(2) 0.5475(2) 0.7351(2) 0.0734(13) Uani 1 1 d . . . . .
F15 F 1.07585(18) 0.7331(2) 0.96215(17) 0.0585(10) Uani 1 1 d . . . . .
F9 F 1.11012(18) 0.66061(19) 0.68192(19) 0.0570(10) Uani 1 1 d . . . . .
O1 O 1.03292(14) 0.75061(16) 0.73505(15) 0.0281(7) Uani 1 1 d . . . . .
F13 F 1.11095(16) 0.8309(2) 0.95221(17) 0.0569(10) Uani 1 1 d . . . . .
F20A F 0.8629(6) 0.8819(6) 0.6904(4) 0.046(2) Uani 0.64 1 d . U P A 1
F35 F 0.9168(2) 0.6211(2) 0.8740(2) 0.0687(12) Uani 1 1 d . . . . .
F1 F 1.15327(17) 0.7892(2) 0.6543(2) 0.0646(11) Uani 1 1 d . . . . .
F17 F 0.9530(2) 0.7519(3) 0.95322(19) 0.0682(12) Uani 1 1 d . . . . .
F8 F 1.01213(19) 0.65810(19) 0.64719(17) 0.0564(10) Uani 1 1 d . . . . .
F22A F 0.7592(8) 0.7521(5) 0.7756(8) 0.048(2) Uani 0.64 1 d . U P B 1
F26A F 0.8483(6) 0.6855(4) 0.6494(5) 0.0415(19) Uani 0.64 1 d . U P C 1
F29 F 1.07743(15) 0.6181(2) 0.8053(2) 0.0614(11) Uani 1 1 d . . . . .
F18 F 0.91890(17) 0.8418(3) 0.9101(2) 0.0747(15) Uani 1 1 d . . . . .
F5 F 0.99193(17) 0.85588(19) 0.6672(2) 0.0631(11) Uani 1 1 d . . . . .
F12 F 1.06866(17) 0.86950(19) 0.82655(18) 0.0533(9) Uani 1 1 d . . . . .
F7 F 1.0737(2) 0.7017(2) 0.59347(18) 0.0677(12) Uani 1 1 d . . . . .
F23A F 0.8496(6) 0.7459(4) 0.8258(6) 0.045(2) Uani 0.64 1 d . U P B 1
F36 F 1.0150(2) 0.6164(2) 0.89998(17) 0.0671(12) Uani 1 1 d . . . . .
F19A F 0.7681(5) 0.8585(5) 0.7021(4) 0.049(2) Uani 0.64 1 d . U P A 1
O4 O 0.95786(14) 0.64598(16) 0.77066(14) 0.0267(6) Uani 1 1 d . . . . .
F32 F 0.9178(2) 0.5457(2) 0.70158(19) 0.0743(14) Uani 1 1 d . . . . .
F28 F 1.06144(19) 0.5184(2) 0.8307(2) 0.0697(13) Uani 1 1 d . . . . .
F33 F 0.87053(19) 0.5417(2) 0.7793(3) 0.0775(15) Uani 1 1 d . . . . .
F16 F 0.99649(19) 0.8433(3) 0.98509(19) 0.0746(14) Uani 1 1 d . . . . .
O2 O 0.99104(16) 0.75432(18) 0.84701(15) 0.0313(7) Uani 1 1 d . . . . .
F25A F 0.7569(7) 0.7351(6) 0.6462(5) 0.044(2) Uani 0.64 1 d . U P C 1
F10 F 1.0254(2) 0.9199(2) 0.8933(2) 0.0712(13) Uani 1 1 d . . . . .
F47 F 0.7116(2) 0.2551(2) 0.7108(2) 0.0745(13) Uani 1 1 d . . . . .
F53 F 0.6331(2) 0.2308(3) 0.86439(19) 0.0742(13) Uani 1 1 d . . . . .
F34 F 0.9618(2) 0.5263(2) 0.8876(2) 0.0708(12) Uani 1 1 d . . . . .
F31 F 0.9458(3) 0.47445(19) 0.7733(2) 0.0810(15) Uani 1 1 d . . . . .
F3 F 1.11422(19) 0.8574(2) 0.7119(3) 0.0726(14) Uani 1 1 d . . . . .
F2 F 1.15188(15) 0.7662(3) 0.7499(2) 0.0665(12) Uani 1 1 d . . . . .
F6 F 0.96190(17) 0.7732(3) 0.60969(17) 0.0639(12) Uani 1 1 d . . . . .
F50 F 0.6586(2) 0.0794(2) 0.7743(3) 0.0848(16) Uani 1 1 d . . . . .
C15 C 0.1903(2) 0.4807(3) 0.6081(2) 0.0278(9) Uani 1 1 d . . . . .
F48 F 0.6742(3) 0.1637(3) 0.6707(2) 0.0916(18) Uani 1 1 d . . . . .
F46 F 0.74636(17) 0.1625(2) 0.7500(2) 0.0746(14) Uani 1 1 d . . . . .
F49 F 0.5847(2) 0.1208(2) 0.8129(2) 0.0712(12) Uani 1 1 d . . . . .
F52 F 0.7101(3) 0.1687(3) 0.8604(3) 0.115(2) Uani 1 1 d . . . . .
C13 C 0.1544(2) 0.4403(3) 0.5107(2) 0.0318(10) Uani 1 1 d . . . . .
F4 F 1.0396(2) 0.8303(3) 0.5931(2) 0.0834(17) Uani 1 1 d . . . . .
O6 O 0.60113(17) 0.2392(2) 0.7419(2) 0.0492(11) Uani 1 1 d . . . . .
F54 F 0.7126(2) 0.2675(3) 0.8299(3) 0.0856(16) Uani 1 1 d . . . . .
C25 C 0.7197(3) 0.4579(3) 1.0976(2) 0.0368(11) Uani 1 1 d . . . . .
F11 F 0.96993(18) 0.87953(18) 0.8121(2) 0.0619(11) Uani 1 1 d . . . . .
F51 F 0.5756(2) 0.1138(2) 0.7175(2) 0.0761(14) Uani 1 1 d . . . . .
C14 C 0.1425(2) 0.4862(2) 0.5559(2) 0.0293(10) Uani 1 1 d . . . . .
C23 C 0.6378(2) 0.4490(3) 1.0169(3) 0.0361(11) Uani 1 1 d . . . . .
C18 C 0.1126(3) 0.4249(3) 0.4509(3) 0.0459(13) Uani 1 1 d . . . . .
H18A H 0.137275 0.406890 0.421762 0.069 Uiso 1 1 calc R U . . .
H18B H 0.091809 0.465164 0.433787 0.069 Uiso 1 1 calc R U . . .
H18C H 0.081537 0.392519 0.457991 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8037(2) 0.5960(2) 0.9409(2) 0.0305(9) Uani 1 1 d . . . . .
F27A F 0.8279(4) 0.7866(5) 0.6123(4) 0.061(2) Uani 0.64 1 d . U P C 1
C54 C 1.0400(3) 0.5673(3) 0.7926(3) 0.0489(15) Uani 1 1 d . . . . .
F21A F 0.8348(5) 0.8650(5) 0.7827(5) 0.066(3) Uani 0.64 1 d . . P A 1
F24A F 0.8123(4) 0.6697(5) 0.7556(4) 0.057(2) Uani 0.64 1 d . U P B 1
C21 C 0.7334(2) 0.4058(2) 1.0589(2) 0.0286(9) Uani 1 1 d . . . . .
C5 C 0.2652(2) 0.5661(3) 0.4074(2) 0.0347(11) Uani 1 1 d . . . . .
C12 C 0.2105(2) 0.4057(2) 0.5359(2) 0.0304(9) Uani 1 1 d . . . . .
C4 C 0.3033(2) 0.6058(3) 0.4502(2) 0.0347(10) Uani 1 1 d . . . . .
C49 C 0.84485(19) 0.7726(2) 0.7211(2) 0.0273(9) Uani 1 1 d . U . . .
C9 C 0.2964(4) 0.6783(3) 0.4580(4) 0.0563(16) Uani 1 1 d . . . . .
H9A H 0.325429 0.701640 0.436544 0.084 Uiso 1 1 calc R U . . .
H9B H 0.305274 0.689371 0.501931 0.084 Uiso 1 1 calc R U . . .
H9C H 0.253818 0.691469 0.440547 0.084 Uiso 1 1 calc R U . . .
C1 C 0.2866(2) 0.5007(3) 0.4144(2) 0.0319(10) Uani 1 1 d . . . . .
C22 C 0.6830(2) 0.4004(2) 1.0081(2) 0.0292(9) Uani 1 1 d . . . . .
C20 C 0.1947(3) 0.5195(3) 0.6667(2) 0.0387(12) Uani 1 1 d . . . . .
H20A H 0.236802 0.515962 0.690618 0.058 Uiso 1 1 calc R U . . .
H20B H 0.164979 0.502059 0.691041 0.058 Uiso 1 1 calc R U . . .
H20C H 0.185153 0.565744 0.656808 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2324(2) 0.4314(3) 0.5955(2) 0.0326(10) Uani 1 1 d . . . . .
C27 C 0.6736(3) 0.3478(3) 0.9597(3) 0.0437(13) Uani 1 1 d . . . . .
H27A H 0.651358 0.366219 0.920921 0.066 Uiso 1 1 calc R U . . .
H27B H 0.649180 0.311889 0.973007 0.066 Uiso 1 1 calc R U . . .
H27C H 0.713927 0.330962 0.953608 0.066 Uiso 1 1 calc R U . . .
C34 C 0.7708(2) 0.5585(3) 0.8931(2) 0.0316(10) Uani 1 1 d . . . . .
C24 C 0.6609(3) 0.4833(3) 1.0722(3) 0.0393(12) Uani 1 1 d . . . . .
C35 C 0.7919(2) 0.4920(3) 0.9005(3) 0.0345(11) Uani 1 1 d . . . . .
C32 C 0.8467(2) 0.5544(3) 0.9789(2) 0.0335(11) Uani 1 1 d . . . . .
C31 C 0.8391(2) 0.4897(3) 0.9538(3) 0.0333(11) Uani 1 1 d . . . . .
C3 C 0.3501(2) 0.5658(3) 0.4842(2) 0.0354(11) Uani 1 1 d . . . . .
C38 C 0.7969(3) 0.6687(3) 0.9509(3) 0.0461(13) Uani 1 1 d . . . . .
H38A H 0.786617 0.676271 0.991864 0.069 Uiso 1 1 calc R U . . .
H38B H 0.763692 0.686286 0.919384 0.069 Uiso 1 1 calc R U . . .
H38C H 0.835982 0.690941 0.948086 0.069 Uiso 1 1 calc R U . . .
C2 C 0.3404(2) 0.5000(3) 0.4624(2) 0.0322(10) Uani 1 1 d . . . . .
C6 C 0.2668(3) 0.4444(3) 0.3705(3) 0.0467(14) Uani 1 1 d . . . . .
H6A H 0.222463 0.448268 0.353619 0.070 Uiso 1 1 calc R U . . .
H6B H 0.274685 0.402551 0.392560 0.070 Uiso 1 1 calc R U . . .
H6C H 0.290513 0.445816 0.336728 0.070 Uiso 1 1 calc R U . . .
C48 C 0.9706(3) 0.8088(4) 0.9350(3) 0.0555(18) Uani 1 1 d . . . . .
C17 C 0.2339(3) 0.3449(3) 0.5092(3) 0.0470(13) Uani 1 1 d . . . . .
H17A H 0.278341 0.339832 0.525214 0.070 Uiso 1 1 calc R U . . .
H17B H 0.227223 0.348683 0.464175 0.070 Uiso 1 1 calc R U . . .
H17C H 0.211510 0.306519 0.520736 0.070 Uiso 1 1 calc R U . . .
C41 C 1.0556(2) 0.7609(2) 0.6825(2) 0.0291(9) Uani 1 1 d . . . . .
C53 C 0.9724(2) 0.5868(2) 0.7964(2) 0.0307(10) Uani 1 1 d . . . . .
C61 C 0.6445(2) 0.1961(3) 0.7637(2) 0.0322(10) Uani 1 1 d . . . . .
C40 C 0.7732(3) 0.4384(4) 0.8541(3) 0.0579(18) Uani 1 1 d . . . . .
H40A H 0.777830 0.395602 0.874897 0.087 Uiso 1 1 calc R U . . .
H40B H 0.799695 0.439930 0.822720 0.087 Uiso 1 1 calc R U . . .
H40C H 0.729808 0.444602 0.834462 0.087 Uiso 1 1 calc R U . . .
C56 C 0.9656(3) 0.5874(3) 0.8659(3) 0.0504(15) Uani 1 1 d . . . . .
C8 C 0.4039(3) 0.5875(4) 0.5324(3) 0.0578(18) Uani 1 1 d . . . . .
H8A H 0.393362 0.628897 0.550855 0.087 Uiso 1 1 calc R U . . .
H8B H 0.440466 0.594121 0.513148 0.087 Uiso 1 1 calc R U . . .
H8C H 0.412833 0.553765 0.564424 0.087 Uiso 1 1 calc R U . . .
C47 C 1.0798(2) 0.7811(3) 0.9219(3) 0.0397(12) Uani 1 1 d . . . . .
C44 C 1.0630(3) 0.6944(3) 0.6501(3) 0.0430(13) Uani 1 1 d . . . . .
C7 C 0.3836(3) 0.4428(4) 0.4803(3) 0.0529(16) Uani 1 1 d . . . . .
H7A H 0.361380 0.401540 0.468938 0.079 Uiso 1 1 calc R U . . .
H7B H 0.398692 0.443552 0.524892 0.079 Uiso 1 1 calc R U . . .
H7C H 0.418903 0.446057 0.458646 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7863(3) 0.3573(3) 1.0740(3) 0.0426(13) Uani 1 1 d . . . . .
H26A H 0.797648 0.340968 1.035670 0.064 Uiso 1 1 calc R U . . .
H26B H 0.773413 0.320401 1.097332 0.064 Uiso 1 1 calc R U . . .
H26C H 0.822203 0.379185 1.098750 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5767(3) 0.4584(4) 0.9755(3) 0.0545(17) Uani 1 1 d . . . . .
H28A H 0.556141 0.497459 0.988461 0.082 Uiso 1 1 calc R U . . .
H28B H 0.550575 0.419702 0.977793 0.082 Uiso 1 1 calc R U . . .
H28C H 0.583171 0.464295 0.932943 0.082 Uiso 1 1 calc R U . . .
C45 C 1.0140(2) 0.8022(3) 0.8872(2) 0.0359(11) Uani 1 1 d . . . . .
C55 C 0.9260(3) 0.5362(3) 0.7620(3) 0.0540(16) Uani 1 1 d . . . . .
C63 C 0.6175(3) 0.1254(3) 0.7670(3) 0.0455(13) Uani 1 1 d . . . . .
C62 C 0.6944(3) 0.1952(4) 0.7226(4) 0.0575(17) Uani 1 1 d . . . . .
C16 C 0.2881(3) 0.4071(4) 0.6398(3) 0.0507(15) Uani 1 1 d . . . . .
H16A H 0.275345 0.372502 0.665795 0.076 Uiso 1 1 calc R U . . .
H16B H 0.306536 0.443650 0.665768 0.076 Uiso 1 1 calc R U . . .
H16C H 0.318713 0.389455 0.616652 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2132(3) 0.5900(4) 0.3579(3) 0.0580(18) Uani 1 1 d . . . . .
H10A H 0.199372 0.633404 0.369274 0.087 Uiso 1 1 calc R U . . .
H10B H 0.178471 0.558983 0.353840 0.087 Uiso 1 1 calc R U . . .
H10C H 0.228000 0.593098 0.318622 0.087 Uiso 1 1 calc R U . . .
C19 C 0.0881(3) 0.5308(3) 0.5513(3) 0.0425(12) Uani 1 1 d . . . . .
H19A H 0.064896 0.530358 0.508953 0.064 Uiso 1 1 calc R U . . .
H19B H 0.102384 0.575578 0.562328 0.064 Uiso 1 1 calc R U . . .
H19C H 0.061110 0.515813 0.579536 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7233(3) 0.5834(4) 0.8402(3) 0.0547(17) Uani 1 1 d . . . . .
H39A H 0.687021 0.554339 0.834246 0.082 Uiso 1 1 calc R U . . .
H39B H 0.741284 0.583999 0.802539 0.082 Uiso 1 1 calc R U . . .
H39C H 0.710639 0.627993 0.849321 0.082 Uiso 1 1 calc R U . . .
C36 C 0.8812(3) 0.4319(4) 0.9734(4) 0.0591(19) Uani 1 1 d . . . . .
H36A H 0.893906 0.432246 1.018301 0.089 Uiso 1 1 calc R U . . .
H36B H 0.917960 0.434907 0.953915 0.089 Uiso 1 1 calc R U . . .
H36C H 0.858959 0.390932 0.960653 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6287(4) 0.5376(4) 1.1002(4) 0.065(2) Uani 1 1 d . . . . .
H29A H 0.596290 0.556613 1.068744 0.097 Uiso 1 1 calc R U . . .
H29B H 0.658932 0.571770 1.116169 0.097 Uiso 1 1 calc R U . . .
H29C H 0.610031 0.519994 1.134009 0.097 Uiso 1 1 calc R U . . .
C37 C 0.8953(3) 0.5751(4) 1.0321(3) 0.0584(18) Uani 1 1 d . . . . .
H37A H 0.877991 0.608036 1.056676 0.088 Uiso 1 1 calc R U . . .
H37B H 0.930716 0.593964 1.016567 0.088 Uiso 1 1 calc R U . . .
H37C H 0.909081 0.536739 1.057856 0.088 Uiso 1 1 calc R U . . .
C42 C 1.1198(2) 0.7937(3) 0.6998(3) 0.0472(14) Uani 1 1 d . . . . .
C64 C 0.6754(3) 0.2167(4) 0.8299(4) 0.0594(18) Uani 1 1 d . . . . .
C46 C 1.0193(3) 0.8688(3) 0.8548(3) 0.0476(15) Uani 1 1 d . . . . .
C52A C 0.8180(4) 0.7464(5) 0.6550(4) 0.0398(17) Uani 0.64 1 d . U P C 1
C50A C 0.8272(3) 0.8458(4) 0.7241(5) 0.0417(17) Uani 0.64 1 d . U P A 1
C30 C 0.7600(4) 0.4772(4) 1.1578(3) 0.0590(18) Uani 1 1 d . . . . .
H30A H 0.803177 0.480977 1.151960 0.088 Uiso 1 1 calc R U . . .
H30B H 0.756951 0.443691 1.188993 0.088 Uiso 1 1 calc R U . . .
H30C H 0.746002 0.519636 1.171377 0.088 Uiso 1 1 calc R U . . .
C51A C 0.8154(3) 0.7332(5) 0.7687(4) 0.0400(16) Uani 0.64 1 d . U P B 1
C43 C 1.0115(3) 0.8059(3) 0.6372(3) 0.0508(16) Uani 1 1 d . . . . .
C58A C 0.6148(8) 0.4078(7) 0.7052(7) 0.059(2) Uani 0.45 1 d D U P D 1
F39A F 0.6543(5) 0.3798(8) 0.7491(6) 0.055(3) Uani 0.45 1 d D U P D 1
F37A F 0.6378(5) 0.4687(6) 0.7033(5) 0.069(2) Uani 0.45 1 d D U P D 1
F38A F 0.6194(6) 0.3664(7) 0.6580(8) 0.067(2) Uani 0.45 1 d D U P D 1
C60A C 0.5090(7) 0.4539(7) 0.6750(7) 0.068(2) Uani 0.45 1 d D U P D 1
F44A F 0.4456(6) 0.4434(8) 0.6712(6) 0.067(3) Uani 0.45 1 d D U P D 1
F45A F 0.5216(6) 0.4523(6) 0.6165(5) 0.079(3) Uani 0.45 1 d D U P D 1
F43A F 0.5150(6) 0.5187(5) 0.6885(6) 0.068(3) Uani 0.45 1 d D U P D 1
C59A C 0.5506(6) 0.4256(6) 0.7858(7) 0.053(2) Uani 0.45 1 d D U P D 1
F42A F 0.4936(5) 0.4439(6) 0.7949(6) 0.060(2) Uani 0.45 1 d D U P D 1
F40A F 0.5922(7) 0.4724(7) 0.8099(5) 0.064(2) Uani 0.45 1 d D U P D 1
F41A F 0.5698(6) 0.3725(6) 0.8229(6) 0.064(3) Uani 0.45 1 d D U P D 1
O8A O 0.4860(4) 0.2198(4) 0.6600(4) 0.0207(13) Uani 0.48 1 d . U P E 1
C69 C 0.4706(3) 0.2151(3) 0.5978(2) 0.0405(11) Uani 1 1 d D U . . .
C70A C 0.4358(5) 0.2778(7) 0.5656(5) 0.045(2) Uani 0.48 1 d D U P E 1
F65A F 0.4003(9) 0.3018(10) 0.6036(8) 0.057(3) Uani 0.48 1 d D U P E 1
F64A F 0.3979(6) 0.2606(7) 0.5138(6) 0.071(4) Uani 0.48 1 d D U P E 1
F66A F 0.4790(5) 0.3287(5) 0.5631(5) 0.072(3) Uani 0.48 1 d D U P E 1
C72A C 0.5336(7) 0.2110(6) 0.5721(5) 0.057(2) Uani 0.48 1 d D U P E 1
F71A F 0.5629(4) 0.1535(5) 0.5848(4) 0.0623(19) Uani 0.48 1 d D U P E 1
F72A F 0.5792(3) 0.2522(6) 0.6023(3) 0.060(3) Uani 0.48 1 d D . P E 1
F70A F 0.5320(4) 0.2211(5) 0.5132(3) 0.0555(16) Uani 0.48 1 d D U P E 1
C71A C 0.4355(6) 0.1557(6) 0.5788(4) 0.051(2) Uani 0.48 1 d D U P E 1
F69A F 0.4513(5) 0.1072(4) 0.6160(4) 0.069(2) Uani 0.48 1 d D U P E 1
F67A F 0.4351(4) 0.1366(4) 0.5214(3) 0.0536(19) Uani 0.48 1 d D U P E 1
F68A F 0.3768(4) 0.1703(7) 0.5848(5) 0.077(3) Uani 0.48 1 d D U P E 1
O7A O 0.4934(3) 0.2410(4) 0.7847(3) 0.0219(14) Uani 0.6 1 d . U P E 1
C68A C 0.4073(5) 0.2997(6) 0.8146(6) 0.046(2) Uani 0.6 1 d D U P E 1
F63A F 0.4417(3) 0.3340(3) 0.8599(3) 0.0552(16) Uani 0.6 1 d . . P E 1
F55B F 0.34908(16) 0.2983(2) 0.8217(2) 0.0625(11) Uani 1 1 d . U . . .
F62A F 0.4043(3) 0.3341(3) 0.7614(4) 0.0569(17) Uani 0.6 1 d . . P E 1
C67A C 0.3946(5) 0.1869(5) 0.7649(5) 0.0400(19) Uani 0.6 1 d D U P E 1
F59A F 0.4237(3) 0.1363(3) 0.7458(3) 0.0436(12) Uani 0.6 1 d . . P E 1
F60A F 0.3656(2) 0.2188(3) 0.7156(3) 0.0470(14) Uani 0.6 1 d . . P E 1
F58A F 0.3496(5) 0.1645(4) 0.7923(4) 0.054(2) Uani 0.6 1 d . . P E 1
C66A C 0.4559(5) 0.1993(6) 0.8699(5) 0.046(2) Uani 0.6 1 d D U P E 1
F57A F 0.4698(3) 0.1367(4) 0.8666(3) 0.0616(18) Uani 0.6 1 d . . P E 1
F55A F 0.4107(3) 0.2054(4) 0.9037(3) 0.0593(17) Uani 0.6 1 d . . P E 1
F56A F 0.5089(4) 0.2278(5) 0.9022(4) 0.048(2) Uani 0.6 1 d . . P E 1
O8B O 0.5112(8) 0.2300(10) 0.6472(8) 0.0197(19) Uani 0.19 1 d . U P E 2
C70B C 0.4561(10) 0.2844(15) 0.5636(12) 0.058(3) Uani 0.21 1 d D U P E 2
F66B F 0.4182(11) 0.3098(18) 0.6001(15) 0.034(4) Uani 0.21 1 d D U P E 2
F64B F 0.4198(10) 0.2752(15) 0.5082(10) 0.041(4) Uani 0.21 1 d D U P E 2
F65B F 0.5156(11) 0.2991(17) 0.5559(15) 0.091(6) Uani 0.21 1 d D U P E 2
C72B C 0.5019(9) 0.1737(11) 0.5526(8) 0.057(2) Uani 0.21 1 d D U P E 2
F71B F 0.5223(10) 0.1166(11) 0.5787(8) 0.052(3) Uani 0.21 1 d D U P E 2
F72B F 0.5542(8) 0.2038(11) 0.5464(9) 0.053(2) Uani 0.21 1 d D U P E 2
F70B F 0.4655(9) 0.1679(12) 0.4964(8) 0.054(4) Uani 0.21 1 d D U P E 2
C71B C 0.4169(11) 0.1675(12) 0.6166(10) 0.057(3) Uani 0.21 1 d D U P E 2
F69B F 0.440(2) 0.1385(15) 0.6693(13) 0.069(6) Uani 0.21 1 d D U P E 2
F67B F 0.3855(12) 0.1300(14) 0.5728(12) 0.064(4) Uani 0.21 1 d D U P E 2
F68B F 0.3749(7) 0.2034(11) 0.6391(8) 0.054(4) Uani 0.21 1 d D U P E 2
O8C O 0.4869(7) 0.2440(7) 0.6516(7) 0.0298(18) Uani 0.33 1 d . U P E 3
C70C C 0.4049(8) 0.2446(9) 0.5769(8) 0.054(3) Uani 0.31 1 d D U P E 3
F66C F 0.3584(7) 0.2233(12) 0.6039(12) 0.101(6) Uani 0.31 1 d D U P E 3
F64C F 0.3750(8) 0.2279(10) 0.5215(8) 0.084(5) Uani 0.31 1 d D U P E 3
F65C F 0.4007(13) 0.3095(10) 0.5800(10) 0.069(4) Uani 0.31 1 d D U P E 3
C72C C 0.5064(9) 0.2280(9) 0.5485(8) 0.062(2) Uani 0.31 1 d D U P E 3
F71C F 0.5631(8) 0.2179(11) 0.5812(8) 0.069(2) Uani 0.31 1 d D U P E 3
F72C F 0.4877(9) 0.2889(8) 0.5268(5) 0.075(4) Uani 0.31 1 d D U P E 3
F70C F 0.4940(9) 0.1827(9) 0.5037(7) 0.070(3) Uani 0.31 1 d D U P E 3
C71C C 0.4580(9) 0.1388(11) 0.6099(9) 0.062(3) Uani 0.31 1 d D U P E 3
F69C F 0.5065(11) 0.1037(10) 0.6044(11) 0.098(5) Uani 0.31 1 d D U P E 3
F67C F 0.4120(10) 0.1098(9) 0.5729(9) 0.080(4) Uani 0.31 1 d D U P E 3
F68C F 0.4456(15) 0.1193(10) 0.6627(10) 0.071(5) Uani 0.31 1 d D U P E 3
O5 O 0.52266(18) 0.34768(19) 0.7114(2) 0.0459(10) Uani 1 1 d . . . . .
C57 C 0.5466(3) 0.4080(3) 0.7144(3) 0.0419(11) Uani 1 1 d D U . . .
C58C C 0.5942(10) 0.4171(13) 0.6758(12) 0.069(2) Uani 0.21 1 d D U P D 3
F39C F 0.6301(12) 0.3747(13) 0.6530(16) 0.068(3) Uani 0.21 1 d D U P D 3
F37C F 0.6286(11) 0.4697(12) 0.6730(13) 0.070(3) Uani 0.21 1 d D U P D 3
F38C F 0.5548(11) 0.4284(13) 0.6230(11) 0.080(3) Uani 0.21 1 d D U P D 3
C60C C 0.4907(14) 0.4585(15) 0.7039(12) 0.068(3) Uani 0.21 1 d D U P D 3
F44C F 0.4738(12) 0.4641(13) 0.7601(12) 0.077(4) Uani 0.21 1 d D U P D 3
F45C F 0.4494(16) 0.4448(18) 0.6505(12) 0.072(3) Uani 0.21 1 d D U P D 3
F43C F 0.5231(14) 0.5166(13) 0.7112(13) 0.071(4) Uani 0.21 1 d D U P D 3
C59C C 0.5895(11) 0.4133(14) 0.7783(10) 0.065(3) Uani 0.21 1 d D U P D 3
F42C F 0.5529(13) 0.3906(15) 0.8197(14) 0.065(3) Uani 0.21 1 d D U P D 3
F40C F 0.5845(17) 0.4799(14) 0.7920(14) 0.064(3) Uani 0.21 1 d D U P D 3
F41C F 0.6442(13) 0.3840(18) 0.7681(14) 0.074(6) Uani 0.21 1 d D U P D 3
C58B C 0.6061(8) 0.4045(9) 0.6805(8) 0.070(2) Uani 0.34 1 d D U P D 2
F39B F 0.6555(7) 0.3965(9) 0.7257(7) 0.065(2) Uani 0.34 1 d D U P D 2
F37B F 0.6031(7) 0.4596(7) 0.6428(7) 0.073(2) Uani 0.34 1 d D U P D 2
F38B F 0.5896(8) 0.3576(8) 0.6347(7) 0.071(2) Uani 0.34 1 d D U P D 2
C60B C 0.4895(11) 0.4426(9) 0.6602(9) 0.075(3) Uani 0.34 1 d D U P D 2
F44B F 0.4411(8) 0.4362(10) 0.6931(8) 0.071(3) Uani 0.34 1 d D U P D 2
F45B F 0.4971(7) 0.4144(7) 0.6044(6) 0.078(3) Uani 0.34 1 d D U P D 2
F43B F 0.4991(8) 0.5088(7) 0.6595(8) 0.076(3) Uani 0.34 1 d D U P D 2
C59B C 0.5573(7) 0.4522(8) 0.7665(9) 0.059(2) Uani 0.34 1 d D U P D 2
F42B F 0.5036(7) 0.4730(8) 0.7836(8) 0.058(3) Uani 0.34 1 d D U P D 2
F40B F 0.5952(7) 0.5048(7) 0.7581(7) 0.074(3) Uani 0.34 1 d D U P D 2
F41B F 0.5935(6) 0.4175(7) 0.8141(6) 0.067(2) Uani 0.34 1 d D U P D 2
O7B O 0.4747(6) 0.2368(7) 0.7649(6) 0.036(2) Uani 0.4 1 d . U P E 2
C65 C 0.4406(2) 0.2384(3) 0.8083(2) 0.0367(10) Uani 1 1 d D U . . .
C68B C 0.3946(10) 0.3031(12) 0.7901(11) 0.053(3) Uani 0.4 1 d D U P E 2
F57B F 0.4287(7) 0.3639(5) 0.8044(7) 0.076(3) Uani 0.4 1 d . U P E 2
F56B F 0.3744(5) 0.3029(5) 0.7290(4) 0.059(3) Uani 0.4 1 d . U P E 2
C67B C 0.4014(7) 0.1828(8) 0.8167(8) 0.051(3) Uani 0.4 1 d D U P E 2
F62B F 0.4372(4) 0.1319(4) 0.8187(5) 0.049(2) Uani 0.4 1 d . U P E 2
F63B F 0.3545(9) 0.1857(11) 0.7656(8) 0.090(5) Uani 0.4 1 d . U P E 2
F61B F 0.3815(5) 0.1864(5) 0.8712(5) 0.0476(19) Uani 0.4 1 d . U P E 2
C66B C 0.4825(7) 0.2638(9) 0.8690(8) 0.055(3) Uani 0.4 1 d D U P E 2
F60B F 0.5016(10) 0.2002(10) 0.8989(10) 0.088(5) Uani 0.4 1 d . U P E 2
F58B F 0.4476(5) 0.3016(6) 0.9064(4) 0.058(2) Uani 0.4 1 d . U P E 2
F59B F 0.5276(4) 0.3063(5) 0.8642(5) 0.061(3) Uani 0.4 1 d D U P E 2
O3 O 0.90698(13) 0.76764(17) 0.73108(15) 0.0272(7) Uani 1 1 d . . . . .
C50B C 0.8255(7) 0.8326(9) 0.6829(10) 0.046(2) Uani 0.36 1 d . U P C 2
F21B F 0.8625(11) 0.8876(11) 0.7132(8) 0.047(3) Uani 0.36 1 d . U P C 2
F19B F 0.7669(9) 0.8513(10) 0.6773(7) 0.048(3) Uani 0.36 1 d . U P C 2
F20B F 0.8305(7) 0.8228(8) 0.6222(8) 0.063(4) Uani 0.36 1 d . U P C 2
C52B C 0.8145(6) 0.7099(9) 0.6875(8) 0.039(2) Uani 0.36 1 d . U P C 2
F26B F 0.8141(8) 0.6608(8) 0.7261(7) 0.050(3) Uani 0.36 1 d . U P C 2
F27B F 0.8440(11) 0.7039(9) 0.6372(10) 0.047(3) Uani 0.36 1 d . U P C 2
F25B F 0.7580(12) 0.7196(10) 0.6606(10) 0.043(3) Uani 0.36 1 d . U P C 2
C51B C 0.8200(7) 0.7814(10) 0.7832(8) 0.044(2) Uani 0.36 1 d . U P C 2
F24B F 0.8505(12) 0.7235(8) 0.8211(12) 0.045(3) Uani 0.36 1 d . U P C 2
F22B F 0.7573(13) 0.7704(10) 0.7711(14) 0.046(3) Uani 0.36 1 d . U P C 2
F23B F 0.8304(9) 0.8392(11) 0.8069(9) 0.072(6) Uani 0.36 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sb2 C25 2.599(5) . ?
Sb2 C23 2.661(5) . ?
Sb2 C21 2.465(5) . ?
Sb2 C22 2.494(5) . ?
Sb2 C34 2.660(5) . ?
Sb2 C35 2.491(6) . ?
Sb2 C32 2.596(5) . ?
Sb2 C31 2.450(5) . ?
Sb1 C13 2.504(5) . ?
Sb1 C5 2.606(6) . ?
Sb1 C12 2.425(5) . ?
Sb1 C1 2.441(5) . ?
Sb1 C11 2.569(5) . ?
Sb1 C3 2.663(5) . ?
Sb1 C2 2.488(5) . ?
Al2 O6 1.719(4) . ?
Al2 O8A 1.732(8) . ?
Al2 O7A 1.731(8) . ?
Al2 O8B 1.761(18) . ?
Al2 O8C 1.674(14) . ?
Al2 O5 1.707(4) . ?
Al2 O7B 1.684(13) . ?
Al1 O1 1.718(3) . ?
Al1 O4 1.728(3) . ?
Al1 O2 1.726(3) . ?
Al1 O3 1.727(3) . ?
F14 C47 1.328(7) . ?
F30 C54 1.343(8) . ?
F15 C47 1.333(7) . ?
F9 C44 1.331(7) . ?
O1 C41 1.355(6) . ?
F13 C47 1.333(7) . ?
F20A C50A 1.381(16) . ?
F35 C56 1.310(8) . ?
F1 C42 1.347(7) . ?
F17 C48 1.305(10) . ?
F8 C44 1.329(7) . ?
F22A C51A 1.324(19) . ?
F26A C52A 1.421(13) . ?
F29 C54 1.317(8) . ?
F18 C48 1.345(8) . ?
F5 C43 1.325(8) . ?
F12 C46 1.340(8) . ?
F7 C44 1.319(7) . ?
F23A C51A 1.370(16) . ?
F36 C56 1.339(8) . ?
F19A C50A 1.326(12) . ?
O4 C53 1.343(6) . ?
F32 C55 1.326(8) . ?
F28 C54 1.333(6) . ?
F33 C55 1.342(9) . ?
F16 C48 1.346(7) . ?
O2 C45 1.351(6) . ?
F25A C52A 1.339(16) . ?
F10 C46 1.333(7) . ?
F47 C62 1.314(9) . ?
F53 C64 1.331(9) . ?
F34 C56 1.339(8) . ?
F31 C55 1.337(7) . ?
F3 C42 1.333(8) . ?
F2 C42 1.322(8) . ?
F6 C43 1.325(8) . ?
F50 C63 1.289(7) . ?
C15 C14 1.417(6) . ?
C15 C20 1.503(7) . ?
C15 C11 1.423(7) . ?
F48 C62 1.318(9) . ?
F46 C62 1.365(8) . ?
F49 C63 1.343(8) . ?
F52 C64 1.342(9) . ?
C13 C14 1.423(7) . ?
C13 C18 1.498(7) . ?
C13 C12 1.439(7) . ?
F4 C43 1.333(7) . ?
O6 C61 1.319(6) . ?
F54 C64 1.315(9) . ?
C25 C21 1.424(7) . ?
C25 C24 1.409(8) . ?
C25 C30 1.508(8) . ?
F11 C46 1.320(6) . ?
F51 C63 1.317(8) . ?
C14 C19 1.487(7) . ?
C23 C22 1.436(7) . ?
C23 C24 1.416(8) . ?
C23 C28 1.494(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 C34 1.393(7) . ?
C33 C32 1.422(7) . ?
C33 C38 1.508(7) . ?
F27A C52A 1.295(14) . ?
C54 C53 1.549(7) . ?
F21A C50A 1.332(16) . ?
F24A C51A 1.322(14) . ?
C21 C22 1.430(7) . ?
C21 C26 1.514(7) . ?
C5 C4 1.399(8) . ?
C5 C1 1.411(8) . ?
C5 C10 1.510(7) . ?
C12 C11 1.416(7) . ?
C12 C17 1.498(7) . ?
C4 C9 1.496(8) . ?
C4 C3 1.415(8) . ?
C49 C52A 1.564(9) . ?
C49 C50A 1.542(10) . ?
C49 C51A 1.550(10) . ?
C49 O3 1.343(5) . ?
C49 C50B 1.501(18) . ?
C49 C52B 1.563(16) . ?
C49 C51B 1.570(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 C2 1.437(7) . ?
C1 C6 1.513(7) . ?
C22 C27 1.499(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C16 1.504(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 C35 1.431(7) . ?
C34 C39 1.505(7) . ?
C24 C29 1.502(8) . ?
C35 C31 1.420(7) . ?
C35 C40 1.502(8) . ?
C32 C31 1.427(8) . ?
C32 C37 1.498(8) . ?
C31 C36 1.509(7) . ?
C3 C2 1.423(8) . ?
C3 C8 1.505(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C2 C7 1.509(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C48 C45 1.547(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C41 C44 1.552(7) . ?
C41 C42 1.542(7) . ?
C41 C43 1.559(7) . ?
C53 C56 1.567(8) . ?
C53 C55 1.547(8) . ?
C61 C63 1.562(8) . ?
C61 C62 1.538(8) . ?
C61 C64 1.554(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C47 C45 1.565(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C45 C46 1.546(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C58A F39A 1.307(14) . ?
C58A F37A 1.339(12) . ?
C58A F38A 1.356(14) . ?
C58A C57 1.544(17) . ?
C60A F44A 1.393(14) . ?
C60A F45A 1.364(14) . ?
C60A F43A 1.351(14) . ?
C60A C57 1.432(16) . ?
C59A F42A 1.351(13) . ?
C59A F40A 1.359(13) . ?
C59A F41A 1.375(13) . ?
C59A C57 1.603(16) . ?
O8A C69 1.356(10) . ?
C69 C70A 1.588(13) . ?
C69 C72A 1.584(15) . ?
C69 C71A 1.454(13) . ?
C69 O8B 1.313(19) . ?
C69 C70B 1.60(3) . ?
C69 C72B 1.55(2) . ?
C69 C71B 1.63(2) . ?
C69 O8C 1.316(15) . ?
C69 C70C 1.552(17) . ?
C69 C72C 1.47(2) . ?
C69 C71C 1.61(2) . ?
C70A F65A 1.332(13) . ?
C70A F64A 1.333(12) . ?
C70A F66A 1.410(13) . ?
C72A F71A 1.339(13) . ?
C72A F72A 1.379(13) . ?
C72A F70A 1.309(12) . ?
C71A F69A 1.290(12) . ?
C71A F67A 1.320(11) . ?
C71A F68A 1.349(12) . ?
O7A C65 1.352(9) . ?
C68A F63A 1.337(13) . ?
C68A F55B 1.313(13) . ?
C68A F62A 1.356(16) . ?
C68A C65 1.463(13) . ?
F55B C68B 1.32(2) . ?
C67A F59A 1.319(12) . ?
C67A F60A 1.326(12) . ?
C67A F58A 1.324(13) . ?
C67A C65 1.640(11) . ?
C66A F57A 1.314(13) . ?
C66A F55A 1.346(11) . ?
C66A F56A 1.376(14) . ?
C66A C65 1.558(11) . ?
C70B F66B 1.357(16) . ?
C70B F64B 1.345(16) . ?
C70B F65B 1.377(16) . ?
C72B F71B 1.336(16) . ?
C72B F72B 1.329(16) . ?
C72B F70B 1.353(15) . ?
C71B F69B 1.320(17) . ?
C71B F67B 1.324(16) . ?
C71B F68B 1.336(16) . ?
C70C F66C 1.339(16) . ?
C70C F64C 1.323(15) . ?
C70C F65C 1.326(16) . ?
C72C F71C 1.338(15) . ?
C72C F72C 1.363(15) . ?
C72C F70C 1.341(15) . ?
C71C F69C 1.304(16) . ?
C71C F67C 1.319(15) . ?
C71C F68C 1.304(16) . ?
O5 C57 1.331(6) . ?
C57 C58C 1.471(19) . ?
C57 C60C 1.58(4) . ?
C57 C59C 1.55(2) . ?
C57 C58B 1.617(18) . ?
C57 C60B 1.72(2) . ?
C57 C59B 1.44(2) . ?
C58C F39C 1.324(16) . ?
C58C F37C 1.316(16) . ?
C58C F38C 1.339(17) . ?
C60C F44C 1.361(17) . ?
C60C F45C 1.381(16) . ?
C60C F43C 1.372(17) . ?
C59C F42C 1.397(17) . ?
C59C F40C 1.397(17) . ?
C59C F41C 1.393(17) . ?
C58B F39B 1.345(15) . ?
C58B F37B 1.388(15) . ?
C58B F38B 1.389(15) . ?
C60B F44B 1.393(15) . ?
C60B F45B 1.394(15) . ?
C60B F43B 1.364(15) . ?
C59B F42B 1.365(14) . ?
C59B F40B 1.386(14) . ?
C59B F41B 1.391(15) . ?
O7B C65 1.316(14) . ?
C65 C68B 1.66(2) . ?
C65 C67B 1.453(16) . ?
C65 C66B 1.567(16) . ?
C68B F57B 1.45(3) . ?
C68B F56B 1.34(3) . ?
C67B F62B 1.297(19) . ?
C67B F63B 1.38(2) . ?
C67B F61B 1.349(18) . ?
C66B F60B 1.48(2) . ?
C66B F58B 1.44(2) . ?
C66B F59B 1.332(14) . ?
C50B F21B 1.47(3) . ?
C50B F19B 1.32(2) . ?
C50B F20B 1.38(3) . ?
C52B F26B 1.31(3) . ?
C52B F27B 1.38(3) . ?
C52B F25B 1.29(3) . ?
C51B F24B 1.53(3) . ?
C51B F22B 1.37(3) . ?
C51B F23B 1.29(3) . ?

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
C25 Sb2 C23 51.80(17) . . ?
C25 Sb2 C34 173.89(16) . . ?
C21 Sb2 C25 32.53(17) . . ?
C21 Sb2 C23 53.34(15) . . ?
C21 Sb2 C22 33.51(15) . . ?
C21 Sb2 C34 152.18(17) . . ?
C21 Sb2 C35 120.41(17) . . ?
C21 Sb2 C32 123.94(16) . . ?
C22 Sb2 C25 53.91(16) . . ?
C22 Sb2 C23 32.15(16) . . ?
C22 Sb2 C34 132.20(16) . . ?
C22 Sb2 C32 147.69(17) . . ?
C34 Sb2 C23 132.52(15) . . ?
C35 Sb2 C25 151.22(18) . . ?
C35 Sb2 C23 130.06(18) . . ?
C35 Sb2 C22 110.61(17) . . ?
C35 Sb2 C34 32.04(17) . . ?
C35 Sb2 C32 53.76(16) . . ?
C32 Sb2 C25 124.00(16) . . ?
C32 Sb2 C23 175.74(17) . . ?
C32 Sb2 C34 51.59(14) . . ?
C31 Sb2 C25 126.17(18) . . ?
C31 Sb2 C23 148.92(18) . . ?
C31 Sb2 C21 106.72(16) . . ?
C31 Sb2 C22 117.59(17) . . ?
C31 Sb2 C34 53.27(16) . . ?
C31 Sb2 C35 33.40(17) . . ?
C31 Sb2 C32 32.68(17) . . ?
C13 Sb1 C5 120.01(16) . . ?
C13 Sb1 C11 54.03(15) . . ?
C13 Sb1 C3 163.07(17) . . ?
C5 Sb1 C3 51.31(15) . . ?
C12 Sb1 C13 33.91(16) . . ?
C12 Sb1 C5 133.11(17) . . ?
C12 Sb1 C1 106.83(17) . . ?
C12 Sb1 C11 32.78(17) . . ?
C12 Sb1 C3 137.43(17) . . ?
C12 Sb1 C2 109.20(17) . . ?
C1 Sb1 C13 110.88(16) . . ?
C1 Sb1 C5 32.26(18) . . ?
C1 Sb1 C11 132.31(18) . . ?
C1 Sb1 C3 53.37(16) . . ?
C1 Sb1 C2 33.88(16) . . ?
C11 Sb1 C5 164.00(17) . . ?
C11 Sb1 C3 129.35(16) . . ?
C2 Sb1 C13 131.72(18) . . ?
C2 Sb1 C5 53.56(16) . . ?
C2 Sb1 C11 117.06(16) . . ?
C2 Sb1 C3 31.85(17) . . ?
O6 Al2 O8A 111.8(4) . . ?
O6 Al2 O7A 102.6(3) . . ?
O6 Al2 O8B 97.2(6) . . ?
O7A Al2 O8A 105.6(4) . . ?
O8C Al2 O6 118.0(6) . . ?
O8C Al2 O5 97.2(5) . . ?
O5 Al2 O6 109.9(2) . . ?
O5 Al2 O8A 114.5(3) . . ?
O5 Al2 O7A 111.7(3) . . ?
O5 Al2 O8B 106.0(7) . . ?
O7B Al2 O6 117.1(5) . . ?
O7B Al2 O8B 111.7(8) . . ?
O7B Al2 O5 113.3(5) . . ?
O1 Al1 O4 113.55(17) . . ?
O1 Al1 O2 107.81(17) . . ?
O1 Al1 O3 106.87(17) . . ?
O2 Al1 O4 107.73(18) . . ?
O2 Al1 O3 113.33(18) . . ?
O3 Al1 O4 107.69(16) . . ?
C41 O1 Al1 149.9(3) . . ?
C53 O4 Al1 148.0(3) . . ?
C45 O2 Al1 147.4(4) . . ?
C14 C15 C20 125.6(5) . . ?
C14 C15 C11 107.9(4) . . ?
C11 C15 C20 126.4(4) . . ?
C14 C13 Sb1 82.1(3) . . ?
C14 C13 C18 126.5(5) . . ?
C14 C13 C12 107.5(4) . . ?
C18 C13 Sb1 119.1(4) . . ?
C12 C13 Sb1 70.1(3) . . ?
C12 C13 C18 125.7(5) . . ?
C61 O6 Al2 153.2(4) . . ?
C21 C25 Sb2 68.6(3) . . ?
C21 C25 C30 124.6(6) . . ?
C24 C25 Sb2 79.8(3) . . ?
C24 C25 C21 108.0(5) . . ?
C24 C25 C30 127.2(6) . . ?
C30 C25 Sb2 121.0(4) . . ?
C15 C14 C13 108.4(4) . . ?
C15 C14 C19 124.9(5) . . ?
C13 C14 C19 126.6(5) . . ?
C22 C23 Sb2 67.5(3) . . ?
C22 C23 C28 124.8(6) . . ?
C24 C23 Sb2 77.4(3) . . ?
C24 C23 C22 107.8(4) . . ?
C24 C23 C28 127.4(5) . . ?
C28 C23 Sb2 122.4(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C33 C32 108.7(4) . . ?
C34 C33 C38 126.6(5) . . ?
C32 C33 C38 124.7(5) . . ?
F30 C54 C53 109.3(5) . . ?
F29 C54 F30 107.8(5) . . ?
F29 C54 F28 108.3(5) . . ?
F29 C54 C53 110.7(5) . . ?
F28 C54 F30 107.5(5) . . ?
F28 C54 C53 113.1(5) . . ?
C25 C21 Sb2 78.9(3) . . ?
C25 C21 C22 108.1(4) . . ?
C25 C21 C26 126.0(5) . . ?
C22 C21 Sb2 74.4(3) . . ?
C22 C21 C26 125.2(5) . . ?
C26 C21 Sb2 120.8(3) . . ?
C4 C5 Sb1 79.6(3) . . ?
C4 C5 C1 108.9(4) . . ?
C4 C5 C10 125.8(6) . . ?
C1 C5 Sb1 67.4(3) . . ?
C1 C5 C10 125.2(5) . . ?
C10 C5 Sb1 123.0(4) . . ?
C13 C12 Sb1 76.0(3) . . ?
C13 C12 C17 125.5(5) . . ?
C11 C12 Sb1 79.2(3) . . ?
C11 C12 C13 107.6(4) . . ?
C11 C12 C17 125.8(5) . . ?
C17 C12 Sb1 120.3(3) . . ?
C5 C4 C9 125.8(6) . . ?
C5 C4 C3 108.3(4) . . ?
C3 C4 C9 125.8(6) . . ?
C50A C49 C52A 108.2(6) . . ?
C50A C49 C51A 109.5(6) . . ?
C51A C49 C52A 108.7(6) . . ?
O3 C49 C52A 109.2(5) . . ?
O3 C49 C50A 108.7(5) . . ?
O3 C49 C51A 112.4(4) . . ?
O3 C49 C50B 109.3(7) . . ?
O3 C49 C52B 110.4(6) . . ?
O3 C49 C51B 111.4(6) . . ?
C50B C49 C52B 110.1(10) . . ?
C50B C49 C51B 106.8(11) . . ?
C52B C49 C51B 108.8(10) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C1 Sb1 80.3(3) . . ?
C5 C1 C2 107.6(5) . . ?
C5 C1 C6 126.3(5) . . ?
C2 C1 Sb1 74.9(3) . . ?
C2 C1 C6 124.7(5) . . ?
C6 C1 Sb1 121.8(4) . . ?
C23 C22 Sb2 80.3(3) . . ?
C23 C22 C27 125.1(5) . . ?
C21 C22 Sb2 72.1(3) . . ?
C21 C22 C23 107.2(5) . . ?
C21 C22 C27 127.0(5) . . ?
C27 C22 Sb2 120.5(4) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C11 Sb1 81.5(3) . . ?
C15 C11 C16 125.7(5) . . ?
C12 C11 Sb1 68.0(3) . . ?
C12 C11 C15 108.5(4) . . ?
C12 C11 C16 125.7(5) . . ?
C16 C11 Sb1 120.0(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C34 Sb2 76.9(3) . . ?
C33 C34 C35 108.4(4) . . ?
C33 C34 C39 126.6(5) . . ?
C35 C34 Sb2 67.5(3) . . ?
C35 C34 C39 124.9(5) . . ?
C39 C34 Sb2 123.7(4) . . ?
C25 C24 C23 108.9(4) . . ?
C25 C24 C29 124.7(6) . . ?
C23 C24 C29 126.4(6) . . ?
C34 C35 Sb2 80.5(3) . . ?
C34 C35 C40 124.4(5) . . ?
C31 C35 Sb2 71.7(3) . . ?
C31 C35 C34 107.5(5) . . ?
C31 C35 C40 127.5(6) . . ?
C40 C35 Sb2 120.9(4) . . ?
C33 C32 Sb2 78.9(3) . . ?
C33 C32 C31 107.5(4) . . ?
C33 C32 C37 126.8(6) . . ?
C31 C32 Sb2 68.0(3) . . ?
C31 C32 C37 125.5(5) . . ?
C37 C32 Sb2 122.7(4) . . ?
C35 C31 Sb2 74.9(3) . . ?
C35 C31 C32 107.9(5) . . ?
C35 C31 C36 125.5(6) . . ?
C32 C31 Sb2 79.3(3) . . ?
C32 C31 C36 125.8(5) . . ?
C36 C31 Sb2 120.3(4) . . ?
C4 C3 Sb1 77.3(3) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 C8 127.3(6) . . ?
C2 C3 Sb1 67.3(3) . . ?
C2 C3 C8 124.4(6) . . ?
C8 C3 Sb1 123.9(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 C2 Sb1 71.3(3) . . ?
C1 C2 C7 126.4(6) . . ?
C3 C2 Sb1 80.9(3) . . ?
C3 C2 C1 107.1(5) . . ?
C3 C2 C7 126.0(5) . . ?
C7 C2 Sb1 120.1(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F17 C48 F18 107.2(6) . . ?
F17 C48 F16 108.3(6) . . ?
F17 C48 C45 112.5(6) . . ?
F18 C48 F16 106.0(6) . . ?
F18 C48 C45 110.0(6) . . ?
F16 C48 C45 112.6(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C41 C44 110.1(4) . . ?
O1 C41 C42 108.2(4) . . ?
O1 C41 C43 111.1(4) . . ?
C44 C41 C43 108.6(5) . . ?
C42 C41 C44 109.0(4) . . ?
C42 C41 C43 109.8(5) . . ?
O4 C53 C54 111.4(4) . . ?
O4 C53 C56 110.5(4) . . ?
O4 C53 C55 107.7(4) . . ?
C54 C53 C56 108.2(4) . . ?
C55 C53 C54 110.7(5) . . ?
C55 C53 C56 108.4(5) . . ?
O6 C61 C63 112.0(4) . . ?
O6 C61 C62 109.5(5) . . ?
O6 C61 C64 109.1(5) . . ?
C62 C61 C63 109.4(5) . . ?
C62 C61 C64 108.7(5) . . ?
C64 C61 C63 108.0(5) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F35 C56 F36 106.9(6) . . ?
F35 C56 F34 109.5(6) . . ?
F35 C56 C53 111.1(5) . . ?
F36 C56 F34 107.7(5) . . ?
F36 C56 C53 110.1(5) . . ?
F34 C56 C53 111.4(6) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F14 C47 F15 107.5(5) . . ?
F14 C47 F13 107.3(5) . . ?
F14 C47 C45 109.9(4) . . ?
F15 C47 F13 108.1(4) . . ?
F15 C47 C45 111.3(5) . . ?
F13 C47 C45 112.5(5) . . ?
F9 C44 C41 110.0(5) . . ?
F8 C44 F9 107.7(5) . . ?
F8 C44 C41 110.6(5) . . ?
F7 C44 F9 107.8(5) . . ?
F7 C44 F8 107.8(5) . . ?
F7 C44 C41 112.9(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C45 C48 107.8(5) . . ?
O2 C45 C47 109.1(4) . . ?
O2 C45 C46 112.3(4) . . ?
C48 C45 C47 108.4(5) . . ?
C46 C45 C48 110.1(5) . . ?
C46 C45 C47 109.1(5) . . ?
F32 C55 F33 107.8(6) . . ?
F32 C55 F31 107.8(6) . . ?
F32 C55 C53 110.8(5) . . ?
F33 C55 C53 110.8(6) . . ?
F31 C55 F33 107.7(6) . . ?
F31 C55 C53 111.8(5) . . ?
F50 C63 F49 108.0(6) . . ?
F50 C63 F51 110.0(6) . . ?
F50 C63 C61 114.4(5) . . ?
F49 C63 C61 110.9(5) . . ?
F51 C63 F49 103.0(5) . . ?
F51 C63 C61 109.9(5) . . ?
F47 C62 F48 110.1(7) . . ?
F47 C62 F46 107.1(6) . . ?
F47 C62 C61 111.4(6) . . ?
F48 C62 F46 105.7(6) . . ?
F48 C62 C61 110.7(6) . . ?
F46 C62 C61 111.7(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F1 C42 C41 112.3(5) . . ?
F3 C42 F1 107.2(5) . . ?
F3 C42 C41 110.9(4) . . ?
F2 C42 F1 108.3(5) . . ?
F2 C42 F3 107.4(6) . . ?
F2 C42 C41 110.4(5) . . ?
F53 C64 F52 105.2(7) . . ?
F53 C64 C61 111.3(5) . . ?
F52 C64 C61 112.8(6) . . ?
F54 C64 F53 108.9(7) . . ?
F54 C64 F52 106.0(6) . . ?
F54 C64 C61 112.2(6) . . ?
F12 C46 C45 110.9(5) . . ?
F10 C46 F12 106.9(5) . . ?
F10 C46 C45 113.4(6) . . ?
F11 C46 F12 107.1(6) . . ?
F11 C46 F10 107.6(5) . . ?
F11 C46 C45 110.7(5) . . ?
F26A C52A C49 105.9(7) . . ?
F25A C52A F26A 107.9(9) . . ?
F25A C52A C49 113.3(8) . . ?
F27A C52A F26A 110.2(9) . . ?
F27A C52A F25A 107.2(8) . . ?
F27A C52A C49 112.2(8) . . ?
F20A C50A C49 108.7(8) . . ?
F19A C50A F20A 108.0(10) . . ?
F19A C50A F21A 104.0(9) . . ?
F19A C50A C49 114.1(8) . . ?
F21A C50A F20A 112.5(9) . . ?
F21A C50A C49 109.6(9) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F22A C51A F23A 102.0(11) . . ?
F22A C51A C49 115.7(8) . . ?
F23A C51A C49 107.4(8) . . ?
F24A C51A F22A 107.2(9) . . ?
F24A C51A F23A 112.5(9) . . ?
F24A C51A C49 111.6(8) . . ?
F5 C43 F4 108.1(6) . . ?
F5 C43 C41 110.3(5) . . ?
F6 C43 F5 107.6(5) . . ?
F6 C43 F4 107.5(6) . . ?
F6 C43 C41 111.2(5) . . ?
F4 C43 C41 111.8(5) . . ?
F39A C58A F37A 102.9(13) . . ?
F39A C58A F38A 99.7(14) . . ?
F39A C58A C57 115.6(11) . . ?
F37A C58A F38A 118.1(13) . . ?
F37A C58A C57 112.3(12) . . ?
F38A C58A C57 107.8(10) . . ?
F44A C60A C57 113.3(11) . . ?
F45A C60A F44A 107.8(13) . . ?
F45A C60A C57 111.5(11) . . ?
F43A C60A F44A 102.6(14) . . ?
F43A C60A F45A 101.8(13) . . ?
F43A C60A C57 118.7(11) . . ?
F42A C59A F40A 108.8(12) . . ?
F42A C59A F41A 108.8(13) . . ?
F42A C59A C57 108.5(10) . . ?
F40A C59A F41A 101.8(11) . . ?
F40A C59A C57 117.1(11) . . ?
F41A C59A C57 111.5(11) . . ?
C69 O8A Al2 146.1(6) . . ?
O8A C69 C70A 114.0(7) . . ?
O8A C69 C72A 106.9(7) . . ?
O8A C69 C71A 112.0(7) . . ?
C72A C69 C70A 105.2(7) . . ?
C71A C69 C70A 110.6(7) . . ?
C71A C69 C72A 107.7(7) . . ?
O8B C69 C70B 103.7(14) . . ?
O8B C69 C72B 110.3(11) . . ?
O8B C69 C71B 109.7(12) . . ?
C70B C69 C71B 123.2(12) . . ?
C72B C69 C70B 104.4(13) . . ?
C72B C69 C71B 105.2(11) . . ?
O8C C69 C70C 100.5(10) . . ?
O8C C69 C72C 119.5(11) . . ?
O8C C69 C71C 107.9(10) . . ?
C70C C69 C71C 104.1(10) . . ?
C72C C69 C70C 107.4(10) . . ?
C72C C69 C71C 115.2(11) . . ?
F65A C70A C69 107.6(11) . . ?
F65A C70A F64A 106.8(13) . . ?
F65A C70A F66A 103.2(12) . . ?
F64A C70A C69 110.4(10) . . ?
F64A C70A F66A 118.6(12) . . ?
F66A C70A C69 109.5(8) . . ?
F71A C72A C69 112.7(10) . . ?
F71A C72A F72A 98.7(11) . . ?
F72A C72A C69 113.5(9) . . ?
F70A C72A C69 118.3(10) . . ?
F70A C72A F71A 105.7(11) . . ?
F70A C72A F72A 105.8(11) . . ?
F69A C71A C69 112.5(9) . . ?
F69A C71A F67A 109.8(11) . . ?
F69A C71A F68A 105.0(12) . . ?
F67A C71A C69 115.7(9) . . ?
F67A C71A F68A 108.4(10) . . ?
F68A C71A C69 104.7(10) . . ?
C65 O7A Al2 144.7(5) . . ?
F63A C68A F62A 108.2(10) . . ?
F63A C68A C65 106.9(9) . . ?
F55B C68A F63A 110.7(9) . . ?
F55B C68A F62A 102.5(9) . . ?
F55B C68A C65 120.2(10) . . ?
F62A C68A C65 107.8(9) . . ?
F59A C67A F60A 108.0(8) . . ?
F59A C67A F58A 108.5(9) . . ?
F59A C67A C65 113.8(7) . . ?
F60A C67A C65 108.7(7) . . ?
F58A C67A F60A 104.8(9) . . ?
F58A C67A C65 112.6(8) . . ?
F57A C66A F55A 108.7(9) . . ?
F57A C66A F56A 104.8(9) . . ?
F57A C66A C65 117.5(8) . . ?
F55A C66A F56A 108.1(9) . . ?
F55A C66A C65 111.6(8) . . ?
F56A C66A C65 105.4(8) . . ?
C69 O8B Al2 147.8(13) . . ?
F66B C70B C69 98(2) . . ?
F66B C70B F65B 133(3) . . ?
F64B C70B C69 110(2) . . ?
F64B C70B F66B 105(2) . . ?
F64B C70B F65B 110(2) . . ?
F65B C70B C69 97.7(19) . . ?
F71B C72B C69 110.3(15) . . ?
F71B C72B F70B 115(2) . . ?
F72B C72B C69 107.6(16) . . ?
F72B C72B F71B 102(2) . . ?
F72B C72B F70B 109.0(19) . . ?
F70B C72B C69 112.2(16) . . ?
F69B C71B C69 108(2) . . ?
F69B C71B F67B 117(3) . . ?
F69B C71B F68B 95(2) . . ?
F67B C71B C69 117.3(19) . . ?
F67B C71B F68B 106(2) . . ?
F68B C71B C69 110.3(17) . . ?
C69 O8C Al2 162.5(12) . . ?
F66C C70C C69 118.9(15) . . ?
F64C C70C C69 117.0(14) . . ?
F64C C70C F66C 92.0(18) . . ?
F64C C70C F65C 106.0(19) . . ?
F65C C70C C69 116.0(16) . . ?
F65C C70C F66C 103(2) . . ?
F71C C72C C69 98.0(13) . . ?
F71C C72C F72C 121.3(19) . . ?
F71C C72C F70C 109.8(18) . . ?
F72C C72C C69 104.8(13) . . ?
F70C C72C C69 110.9(15) . . ?
F70C C72C F72C 110.9(16) . . ?
F69C C71C C69 110.2(16) . . ?
F69C C71C F67C 104(2) . . ?
F67C C71C C69 117.7(17) . . ?
F68C C71C C69 120.9(17) . . ?
F68C C71C F69C 103(2) . . ?
F68C C71C F67C 99(2) . . ?
C57 O5 Al2 154.6(4) . . ?
C58A C57 C59A 104.1(8) . . ?
C60A C57 C58A 112.8(9) . . ?
C60A C57 C59A 112.1(8) . . ?
O5 C57 C58A 112.0(7) . . ?
O5 C57 C60A 113.2(7) . . ?
O5 C57 C59A 101.9(6) . . ?
O5 C57 C58C 113.7(11) . . ?
O5 C57 C60C 107.7(10) . . ?
O5 C57 C59C 106.1(12) . . ?
O5 C57 C58B 106.3(8) . . ?
O5 C57 C60B 96.4(7) . . ?
O5 C57 C59B 128.3(8) . . ?
C58C C57 C60C 116.3(15) . . ?
C58C C57 C59C 98.0(15) . . ?
C59C C57 C60C 114.5(14) . . ?
C58B C57 C60B 104.2(9) . . ?
C59B C57 C58B 111.4(9) . . ?
C59B C57 C60B 107.0(9) . . ?
F39C C58C C57 132(2) . . ?
F39C C58C F38C 96.7(19) . . ?
F37C C58C C57 127(2) . . ?
F37C C58C F39C 97.4(17) . . ?
F37C C58C F38C 96.2(18) . . ?
F38C C58C C57 96.3(17) . . ?
F44C C60C C57 104(2) . . ?
F44C C60C F45C 123(3) . . ?
F44C C60C F43C 92(3) . . ?
F45C C60C C57 111(3) . . ?
F43C C60C C57 100(2) . . ?
F43C C60C F45C 121(3) . . ?
F42C C59C C57 104(2) . . ?
F42C C59C F40C 96(3) . . ?
F40C C59C C57 101.9(19) . . ?
F41C C59C C57 102.9(18) . . ?
F41C C59C F42C 125(3) . . ?
F41C C59C F40C 124(3) . . ?
F39B C58B C57 105.8(12) . . ?
F39B C58B F37B 119.2(17) . . ?
F39B C58B F38B 121.8(18) . . ?
F37B C58B C57 106.5(13) . . ?
F37B C58B F38B 98.2(14) . . ?
F38B C58B C57 103.8(12) . . ?
F44B C60B C57 97.3(14) . . ?
F44B C60B F45B 130(2) . . ?
F45B C60B C57 105.0(14) . . ?
F43B C60B C57 108.5(14) . . ?
F43B C60B F44B 103.3(17) . . ?
F43B C60B F45B 110.6(17) . . ?
F42B C59B C57 112.8(13) . . ?
F42B C59B F40B 111.4(15) . . ?
F42B C59B F41B 110.7(16) . . ?
F40B C59B C57 113.0(13) . . ?
F40B C59B F41B 102.5(14) . . ?
F41B C59B C57 105.9(13) . . ?
C65 O7B Al2 157.0(11) . . ?
O7A C65 C68A 118.6(8) . . ?
O7A C65 C67A 106.2(6) . . ?
O7A C65 C66A 106.8(6) . . ?
C68A C65 C67A 109.5(7) . . ?
C68A C65 C66A 112.8(8) . . ?
C66A C65 C67A 101.4(7) . . ?
O7B C65 C68B 104.1(11) . . ?
O7B C65 C67B 119.9(10) . . ?
O7B C65 C66B 107.9(9) . . ?
C67B C65 C68B 107.4(11) . . ?
C67B C65 C66B 114.7(10) . . ?
C66B C65 C68B 100.6(11) . . ?
F55B C68B C65 107.3(16) . . ?
F55B C68B F57B 111.1(16) . . ?
F55B C68B F56B 112.7(17) . . ?
F57B C68B C65 110.8(15) . . ?
F56B C68B C65 108.4(15) . . ?
F56B C68B F57B 107(2) . . ?
F62B C67B C65 104.9(11) . . ?
F62B C67B F63B 114.7(16) . . ?
F62B C67B F61B 107.7(13) . . ?
F63B C67B C65 103.4(14) . . ?
F61B C67B C65 111.3(13) . . ?
F61B C67B F63B 114.4(14) . . ?
F60B C66B C65 99.7(12) . . ?
F58B C66B C65 112.0(11) . . ?
F58B C66B F60B 110.4(15) . . ?
F59B C66B C65 118.4(12) . . ?
F59B C66B F60B 116.5(15) . . ?
F59B C66B F58B 100.2(13) . . ?
C49 O3 Al1 147.3(3) . . ?
F21B C50B C49 106.5(14) . . ?
F19B C50B C49 117.3(15) . . ?
F19B C50B F21B 105.8(18) . . ?
F19B C50B F20B 101.3(15) . . ?
F20B C50B C49 111.3(14) . . ?
F20B C50B F21B 114.8(16) . . ?
F26B C52B C49 111.4(12) . . ?
F26B C52B F27B 120.7(16) . . ?
F27B C52B C49 103.4(14) . . ?
F25B C52B C49 112.7(15) . . ?
F25B C52B F26B 107.3(17) . . ?
F25B C52B F27B 101.0(17) . . ?
F24B C51B C49 101.7(14) . . ?
F22B C51B C49 107.7(17) . . ?
F22B C51B F24B 107.9(17) . . ?
F23B C51B C49 113.1(15) . . ?
F23B C51B F24B 116.8(17) . . ?
F23B C51B F22B 109.1(19) . . ?

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
Sb2 C25 C21 C22 -69.3(4) . . . . ?
Sb2 C25 C21 C26 120.1(5) . . . . ?
Sb2 C25 C24 C23 61.8(4) . . . . ?
Sb2 C25 C24 C29 -118.4(6) . . . . ?
Sb2 C23 C22 C21 67.7(4) . . . . ?
Sb2 C23 C22 C27 -120.7(5) . . . . ?
Sb2 C23 C24 C25 -60.3(4) . . . . ?
Sb2 C23 C24 C29 120.0(6) . . . . ?
Sb2 C21 C22 C23 -73.5(4) . . . . ?
Sb2 C21 C22 C27 115.2(5) . . . . ?
Sb2 C34 C35 C31 -67.3(4) . . . . ?
Sb2 C34 C35 C40 121.1(6) . . . . ?
Sb2 C35 C31 C32 -73.2(4) . . . . ?
Sb2 C35 C31 C36 116.6(6) . . . . ?
Sb2 C32 C31 C35 70.1(4) . . . . ?
Sb2 C32 C31 C36 -119.7(6) . . . . ?
Sb1 C13 C14 C15 -65.7(4) . . . . ?
Sb1 C13 C14 C19 116.6(5) . . . . ?
Sb1 C13 C12 C11 73.7(3) . . . . ?
Sb1 C13 C12 C17 -117.5(5) . . . . ?
Sb1 C5 C4 C9 -118.2(5) . . . . ?
Sb1 C5 C4 C3 62.5(4) . . . . ?
Sb1 C5 C1 C2 -70.6(4) . . . . ?
Sb1 C5 C1 C6 122.6(5) . . . . ?
Sb1 C12 C11 C15 72.4(4) . . . . ?
Sb1 C12 C11 C16 -111.9(6) . . . . ?
Sb1 C1 C2 C3 -73.8(4) . . . . ?
Sb1 C1 C2 C7 114.0(6) . . . . ?
Sb1 C3 C2 C1 67.0(4) . . . . ?
Sb1 C3 C2 C7 -120.7(6) . . . . ?
Al2 O6 C61 C63 14.5(12) . . . . ?
Al2 O6 C61 C62 136.1(9) . . . . ?
Al2 O6 C61 C64 -105.1(10) . . . . ?
Al2 O8A C69 C70A -57.2(15) . . . . ?
Al2 O8A C69 C72A 58.6(14) . . . . ?
Al2 O8A C69 C71A 176.3(11) . . . . ?
Al2 O7A C65 C68A -57.6(13) . . . . ?
Al2 O7A C65 C67A 66.1(12) . . . . ?
Al2 O7A C65 C66A 173.6(10) . . . . ?
Al2 O5 C57 C58A 32.8(14) . . . . ?
Al2 O5 C57 C60A 161.6(10) . . . . ?
Al2 O5 C57 C59A -77.9(11) . . . . ?
Al2 O5 C57 C58C 63.7(16) . . . . ?
Al2 O5 C57 C60C -165.9(13) . . . . ?
Al2 O5 C57 C59C -42.8(15) . . . . ?
Al2 O5 C57 C58B 52.9(13) . . . . ?
Al2 O5 C57 C60B 159.8(10) . . . . ?
Al2 O5 C57 C59B -82.6(14) . . . . ?
Al2 O7B C65 C68B 59(3) . . . . ?
Al2 O7B C65 C67B 180(2) . . . . ?
Al2 O7B C65 C66B -47(3) . . . . ?
Al1 O1 C41 C44 -71.6(7) . . . . ?
Al1 O1 C41 C42 169.4(5) . . . . ?
Al1 O1 C41 C43 48.8(8) . . . . ?
Al1 O4 C53 C54 -61.8(8) . . . . ?
Al1 O4 C53 C56 58.4(8) . . . . ?
Al1 O4 C53 C55 176.6(5) . . . . ?
Al1 O2 C45 C48 134.5(6) . . . . ?
Al1 O2 C45 C47 -108.0(6) . . . . ?
Al1 O2 C45 C46 13.0(9) . . . . ?
F14 C47 C45 O2 46.9(7) . . . . ?
F14 C47 C45 C48 164.1(5) . . . . ?
F14 C47 C45 C46 -76.1(6) . . . . ?
F30 C54 C53 O4 -76.6(6) . . . . ?
F30 C54 C53 C56 161.8(5) . . . . ?
F30 C54 C53 C55 43.1(6) . . . . ?
F15 C47 C45 O2 -72.1(6) . . . . ?
F15 C47 C45 C48 45.1(7) . . . . ?
F15 C47 C45 C46 164.9(5) . . . . ?
O1 Al1 O4 C53 82.3(6) . . . . ?
O1 Al1 O2 C45 44.9(6) . . . . ?
O1 Al1 O3 C49 167.5(6) . . . . ?
O1 C41 C44 F9 -71.5(5) . . . . ?
O1 C41 C44 F8 47.2(6) . . . . ?
O1 C41 C44 F7 168.0(5) . . . . ?
O1 C41 C42 F1 162.5(5) . . . . ?
O1 C41 C42 F3 -77.4(6) . . . . ?
O1 C41 C42 F2 41.5(6) . . . . ?
O1 C41 C43 F5 43.5(6) . . . . ?
O1 C41 C43 F6 -75.8(6) . . . . ?
O1 C41 C43 F4 163.9(6) . . . . ?
F13 C47 C45 O2 166.4(5) . . . . ?
F13 C47 C45 C48 -76.4(7) . . . . ?
F13 C47 C45 C46 43.4(6) . . . . ?
F17 C48 C45 O2 42.4(7) . . . . ?
F17 C48 C45 C47 -75.6(6) . . . . ?
F17 C48 C45 C46 165.2(5) . . . . ?
F29 C54 C53 O4 41.9(6) . . . . ?
F29 C54 C53 C56 -79.7(6) . . . . ?
F29 C54 C53 C55 161.7(5) . . . . ?
F18 C48 C45 O2 -77.0(7) . . . . ?
F18 C48 C45 C47 165.0(5) . . . . ?
F18 C48 C45 C46 45.8(7) . . . . ?
O4 Al1 O1 C41 77.1(7) . . . . ?
O4 Al1 O2 C45 167.8(6) . . . . ?
O4 Al1 O3 C49 45.2(6) . . . . ?
O4 C53 C56 F35 39.4(7) . . . . ?
O4 C53 C56 F36 -78.8(6) . . . . ?
O4 C53 C56 F34 161.8(5) . . . . ?
O4 C53 C55 F32 44.0(7) . . . . ?
O4 C53 C55 F33 -75.6(6) . . . . ?
O4 C53 C55 F31 164.2(5) . . . . ?
F28 C54 C53 O4 163.6(5) . . . . ?
F28 C54 C53 C56 42.0(7) . . . . ?
F28 C54 C53 C55 -76.6(7) . . . . ?
F16 C48 C45 O2 165.0(6) . . . . ?
F16 C48 C45 C47 47.0(8) . . . . ?
F16 C48 C45 C46 -72.2(7) . . . . ?
O2 Al1 O1 C41 -163.7(6) . . . . ?
O2 Al1 O4 C53 -37.0(7) . . . . ?
O2 Al1 O3 C49 -73.8(6) . . . . ?
O2 C45 C46 F12 -77.0(5) . . . . ?
O2 C45 C46 F10 162.8(5) . . . . ?
O2 C45 C46 F11 41.8(7) . . . . ?
C13 C12 C11 Sb1 -71.4(3) . . . . ?
C13 C12 C11 C15 1.0(6) . . . . ?
C13 C12 C11 C16 176.6(5) . . . . ?
O6 Al2 O8A C69 -88.6(12) . . . . ?
O6 Al2 O7A C65 -177.2(10) . . . . ?
O6 Al2 O8B C69 170(3) . . . . ?
O6 Al2 O8C C69 17(4) . . . . ?
O6 Al2 O5 C57 -9.6(11) . . . . ?
O6 Al2 O7B C65 98(3) . . . . ?
O6 C61 C63 F50 165.0(6) . . . . ?
O6 C61 C63 F49 -72.5(6) . . . . ?
O6 C61 C63 F51 40.8(7) . . . . ?
O6 C61 C62 F47 47.1(7) . . . . ?
O6 C61 C62 F48 -75.7(8) . . . . ?
O6 C61 C62 F46 166.8(5) . . . . ?
O6 C61 C64 F53 48.3(8) . . . . ?
O6 C61 C64 F52 166.3(6) . . . . ?
O6 C61 C64 F54 -74.1(7) . . . . ?
C25 C21 C22 Sb2 72.4(4) . . . . ?
C25 C21 C22 C23 -1.0(6) . . . . ?
C25 C21 C22 C27 -172.4(5) . . . . ?
C14 C15 C11 Sb1 62.6(4) . . . . ?
C14 C15 C11 C12 -0.7(6) . . . . ?
C14 C15 C11 C16 -176.4(5) . . . . ?
C14 C13 C12 Sb1 -74.5(4) . . . . ?
C14 C13 C12 C11 -0.8(5) . . . . ?
C14 C13 C12 C17 168.0(5) . . . . ?
C18 C13 C14 C15 173.8(5) . . . . ?
C18 C13 C14 C19 -3.9(9) . . . . ?
C18 C13 C12 Sb1 112.1(5) . . . . ?
C18 C13 C12 C11 -174.2(5) . . . . ?
C18 C13 C12 C17 -5.4(8) . . . . ?
C33 C34 C35 Sb2 66.6(4) . . . . ?
C33 C34 C35 C31 -0.7(6) . . . . ?
C33 C34 C35 C40 -172.3(5) . . . . ?
C33 C32 C31 Sb2 -69.8(4) . . . . ?
C33 C32 C31 C35 0.3(6) . . . . ?
C33 C32 C31 C36 170.5(5) . . . . ?
C54 C53 C56 F35 161.6(5) . . . . ?
C54 C53 C56 F36 43.3(6) . . . . ?
C54 C53 C56 F34 -76.1(6) . . . . ?
C54 C53 C55 F32 -78.0(6) . . . . ?
C54 C53 C55 F33 162.4(5) . . . . ?
C54 C53 C55 F31 42.2(7) . . . . ?
C21 C25 C24 C23 -1.5(6) . . . . ?
C21 C25 C24 C29 178.3(5) . . . . ?
C5 C4 C3 Sb1 -61.1(4) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C5 C4 C3 C8 175.8(6) . . . . ?
C5 C1 C2 Sb1 74.5(4) . . . . ?
C5 C1 C2 C3 0.7(7) . . . . ?
C5 C1 C2 C7 -171.5(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C12 C13 C14 C19 -177.3(5) . . . . ?
C4 C5 C1 Sb1 69.6(4) . . . . ?
C4 C5 C1 C2 -1.0(6) . . . . ?
C4 C5 C1 C6 -167.8(5) . . . . ?
C4 C3 C2 Sb1 -67.2(4) . . . . ?
C4 C3 C2 C1 -0.1(6) . . . . ?
C4 C3 C2 C7 172.1(5) . . . . ?
C9 C4 C3 Sb1 119.7(5) . . . . ?
C9 C4 C3 C2 -179.7(5) . . . . ?
C9 C4 C3 C8 -3.5(9) . . . . ?
C1 C5 C4 C9 -179.8(5) . . . . ?
C1 C5 C4 C3 0.9(6) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C22 C23 C24 C29 -178.9(6) . . . . ?
C20 C15 C14 C13 -178.8(5) . . . . ?
C20 C15 C14 C19 -1.0(9) . . . . ?
C20 C15 C11 Sb1 -118.5(5) . . . . ?
C20 C15 C11 C12 178.2(5) . . . . ?
C20 C15 C11 C16 2.5(9) . . . . ?
C11 C15 C14 C13 0.2(6) . . . . ?
C11 C15 C14 C19 177.9(5) . . . . ?
C34 C33 C32 Sb2 -63.2(3) . . . . ?
C34 C33 C32 C31 -0.7(6) . . . . ?
C34 C33 C32 C37 174.1(6) . . . . ?
C34 C35 C31 Sb2 73.4(4) . . . . ?
C34 C35 C31 C32 0.2(6) . . . . ?
C34 C35 C31 C36 -170.0(5) . . . . ?
C24 C25 C21 Sb2 70.9(4) . . . . ?
C24 C25 C21 C22 1.5(6) . . . . ?
C24 C25 C21 C26 -169.0(5) . . . . ?
C24 C23 C22 Sb2 -67.6(4) . . . . ?
C24 C23 C22 C21 0.1(6) . . . . ?
C24 C23 C22 C27 171.7(5) . . . . ?
C32 C33 C34 Sb2 61.4(3) . . . . ?
C32 C33 C34 C35 0.9(6) . . . . ?
C32 C33 C34 C39 -176.2(5) . . . . ?
C38 C33 C34 Sb2 -120.1(5) . . . . ?
C38 C33 C34 C35 179.4(5) . . . . ?
C38 C33 C34 C39 2.4(8) . . . . ?
C38 C33 C32 Sb2 118.2(5) . . . . ?
C38 C33 C32 C31 -179.3(5) . . . . ?
C38 C33 C32 C37 -4.5(9) . . . . ?
C6 C1 C2 Sb1 -118.5(5) . . . . ?
C6 C1 C2 C3 167.8(5) . . . . ?
C6 C1 C2 C7 -4.4(10) . . . . ?
C48 C45 C46 F12 162.9(4) . . . . ?
C48 C45 C46 F10 42.6(6) . . . . ?
C48 C45 C46 F11 -78.4(6) . . . . ?
C17 C12 C11 Sb1 119.7(5) . . . . ?
C17 C12 C11 C15 -167.9(5) . . . . ?
C17 C12 C11 C16 7.8(9) . . . . ?
C40 C35 C31 Sb2 -115.3(6) . . . . ?
C40 C35 C31 C32 171.5(6) . . . . ?
C40 C35 C31 C36 1.3(10) . . . . ?
C56 C53 C55 F32 163.5(5) . . . . ?
C56 C53 C55 F33 43.9(6) . . . . ?
C56 C53 C55 F31 -76.3(7) . . . . ?
C8 C3 C2 Sb1 116.5(6) . . . . ?
C8 C3 C2 C1 -176.5(6) . . . . ?
C8 C3 C2 C7 -4.3(10) . . . . ?
C47 C45 C46 F12 44.1(6) . . . . ?
C47 C45 C46 F10 -76.2(6) . . . . ?
C47 C45 C46 F11 162.8(5) . . . . ?
C44 C41 C42 F1 42.8(7) . . . . ?
C44 C41 C42 F3 162.8(5) . . . . ?
C44 C41 C42 F2 -78.2(6) . . . . ?
C44 C41 C43 F5 164.8(5) . . . . ?
C44 C41 C43 F6 45.4(6) . . . . ?
C44 C41 C43 F4 -74.9(7) . . . . ?
C26 C21 C22 Sb2 -116.9(5) . . . . ?
C26 C21 C22 C23 169.6(5) . . . . ?
C26 C21 C22 C27 -1.8(9) . . . . ?
C28 C23 C22 Sb2 114.7(6) . . . . ?
C28 C23 C22 C21 -177.5(5) . . . . ?
C28 C23 C22 C27 -6.0(9) . . . . ?
C28 C23 C24 C25 178.4(6) . . . . ?
C28 C23 C24 C29 -1.3(10) . . . . ?
C55 C53 C56 F35 -78.3(7) . . . . ?
C55 C53 C56 F36 163.4(5) . . . . ?
C55 C53 C56 F34 44.0(7) . . . . ?
C63 C61 C62 F47 170.3(5) . . . . ?
C63 C61 C62 F48 47.5(8) . . . . ?
C63 C61 C62 F46 -70.0(7) . . . . ?
C63 C61 C64 F53 -73.7(7) . . . . ?
C63 C61 C64 F52 44.3(8) . . . . ?
C63 C61 C64 F54 163.9(6) . . . . ?
C62 C61 C63 F50 43.4(8) . . . . ?
C62 C61 C63 F49 165.9(5) . . . . ?
C62 C61 C63 F51 -80.9(6) . . . . ?
C62 C61 C64 F53 167.7(6) . . . . ?
C62 C61 C64 F52 -74.3(8) . . . . ?
C62 C61 C64 F54 45.3(8) . . . . ?
C10 C5 C4 C9 5.2(9) . . . . ?
C10 C5 C4 C3 -174.1(6) . . . . ?
C10 C5 C1 Sb1 -115.4(6) . . . . ?
C10 C5 C1 C2 174.0(6) . . . . ?
C10 C5 C1 C6 7.2(9) . . . . ?
C39 C34 C35 Sb2 -116.3(5) . . . . ?
C39 C34 C35 C31 176.4(5) . . . . ?
C39 C34 C35 C40 4.8(9) . . . . ?
C37 C32 C31 Sb2 115.3(6) . . . . ?
C37 C32 C31 C35 -174.6(6) . . . . ?
C37 C32 C31 C36 -4.4(9) . . . . ?
C42 C41 C44 F9 47.0(6) . . . . ?
C42 C41 C44 F8 165.8(5) . . . . ?
C42 C41 C44 F7 -73.4(6) . . . . ?
C42 C41 C43 F5 -76.2(6) . . . . ?
C42 C41 C43 F6 164.5(5) . . . . ?
C42 C41 C43 F4 44.2(8) . . . . ?
C64 C61 C63 F50 -74.8(7) . . . . ?
C64 C61 C63 F49 47.7(6) . . . . ?
C64 C61 C63 F51 161.0(5) . . . . ?
C64 C61 C62 F47 -72.0(7) . . . . ?
C64 C61 C62 F48 165.2(6) . . . . ?
C64 C61 C62 F46 47.7(8) . . . . ?
C52A C49 C50A F20A -72.9(8) . . . . ?
C52A C49 C50A F19A 47.7(11) . . . . ?
C52A C49 C50A F21A 163.9(8) . . . . ?
C52A C49 C51A F22A -80.7(12) . . . . ?
C52A C49 C51A F23A 166.1(8) . . . . ?
C52A C49 C51A F24A 42.3(8) . . . . ?
C52A C49 O3 Al1 -111.4(7) . . . . ?
C50A C49 C52A F26A 165.3(8) . . . . ?
C50A C49 C52A F25A -76.6(10) . . . . ?
C50A C49 C52A F27A 45.0(9) . . . . ?
C50A C49 C51A F22A 37.4(12) . . . . ?
C50A C49 C51A F23A -75.8(8) . . . . ?
C50A C49 C51A F24A 160.3(7) . . . . ?
C50A C49 O3 Al1 130.8(7) . . . . ?
C30 C25 C21 Sb2 -113.6(6) . . . . ?
C30 C25 C21 C22 177.0(6) . . . . ?
C30 C25 C21 C26 6.5(9) . . . . ?
C30 C25 C24 C23 -176.8(6) . . . . ?
C30 C25 C24 C29 2.9(10) . . . . ?
C51A C49 C52A F26A -75.8(9) . . . . ?
C51A C49 C52A F25A 42.3(10) . . . . ?
C51A C49 C52A F27A 163.9(8) . . . . ?
C51A C49 C50A F20A 168.7(7) . . . . ?
C51A C49 C50A F19A -70.7(10) . . . . ?
C51A C49 C50A F21A 45.5(9) . . . . ?
C51A C49 O3 Al1 9.4(9) . . . . ?
C43 C41 C44 F9 166.7(4) . . . . ?
C43 C41 C44 F8 -74.6(6) . . . . ?
C43 C41 C44 F7 46.2(6) . . . . ?
C43 C41 C42 F1 -76.1(6) . . . . ?
C43 C41 C42 F3 44.0(7) . . . . ?
C43 C41 C42 F2 162.9(5) . . . . ?
F39A C58A C57 C60A 163.8(12) . . . . ?
F39A C58A C57 C59A 42.1(13) . . . . ?
F39A C58A C57 O5 -67.2(13) . . . . ?
F37A C58A C57 C60A 46.1(14) . . . . ?
F37A C58A C57 C59A -75.6(12) . . . . ?
F37A C58A C57 O5 175.1(10) . . . . ?
F38A C58A C57 C60A -85.7(13) . . . . ?
F38A C58A C57 C59A 152.6(11) . . . . ?
F38A C58A C57 O5 43.3(13) . . . . ?
F44A C60A C57 C58A 164.8(12) . . . . ?
F44A C60A C57 C59A -78.0(13) . . . . ?
F44A C60A C57 O5 36.5(14) . . . . ?
F45A C60A C57 C58A 43.0(14) . . . . ?
F45A C60A C57 C59A 160.1(10) . . . . ?
F45A C60A C57 O5 -85.4(12) . . . . ?
F43A C60A C57 C58A -74.8(15) . . . . ?
F43A C60A C57 C59A 42.3(16) . . . . ?
F43A C60A C57 O5 156.8(12) . . . . ?
F42A C59A C57 C58A 164.0(10) . . . . ?
F42A C59A C57 C60A 41.8(12) . . . . ?
F42A C59A C57 O5 -79.4(10) . . . . ?
F40A C59A C57 C58A 40.4(13) . . . . ?
F40A C59A C57 C60A -81.8(13) . . . . ?
F40A C59A C57 O5 157.0(11) . . . . ?
F41A C59A C57 C58A -76.2(11) . . . . ?
F41A C59A C57 C60A 161.6(11) . . . . ?
F41A C59A C57 O5 40.4(11) . . . . ?
O8A Al2 O6 C61 -66.2(11) . . . . ?
O8A Al2 O7A C65 -60.0(11) . . . . ?
O8A Al2 O5 C57 -136.4(10) . . . . ?
O8A C69 C70A F65A -34.6(13) . . . . ?
O8A C69 C70A F64A -150.8(10) . . . . ?
O8A C69 C70A F66A 76.9(11) . . . . ?
O8A C69 C72A F71A 71.3(10) . . . . ?
O8A C69 C72A F72A -39.8(11) . . . . ?
O8A C69 C72A F70A -164.7(10) . . . . ?
O8A C69 C71A F69A -32.6(12) . . . . ?
O8A C69 C71A F67A -159.9(9) . . . . ?
O8A C69 C71A F68A 80.9(10) . . . . ?
C70A C69 C72A F71A -167.2(9) . . . . ?
C70A C69 C72A F72A 81.7(10) . . . . ?
C70A C69 C72A F70A -43.2(13) . . . . ?
C70A C69 C71A F69A -160.8(10) . . . . ?
C70A C69 C71A F67A 71.8(11) . . . . ?
C70A C69 C71A F68A -47.4(10) . . . . ?
C72A C69 C70A F65A -151.3(12) . . . . ?
C72A C69 C70A F64A 92.5(11) . . . . ?
C72A C69 C70A F66A -39.8(11) . . . . ?
C72A C69 C71A F69A 84.7(11) . . . . ?
C72A C69 C71A F67A -42.7(12) . . . . ?
C72A C69 C71A F68A -161.9(8) . . . . ?
C71A C69 C70A F65A 92.6(12) . . . . ?
C71A C69 C70A F64A -23.6(12) . . . . ?
C71A C69 C70A F66A -155.9(9) . . . . ?
C71A C69 C72A F71A -49.2(11) . . . . ?
C71A C69 C72A F72A -160.3(9) . . . . ?
C71A C69 C72A F70A 74.8(12) . . . . ?
O7A Al2 O6 C61 46.5(11) . . . . ?
O7A Al2 O8A C69 160.5(12) . . . . ?
O7A Al2 O5 C57 103.6(10) . . . . ?
F63A C68A C65 O7A -70.7(11) . . . . ?
F63A C68A C65 C67A 167.2(8) . . . . ?
F63A C68A C65 C66A 55.2(11) . . . . ?
F55B C68A C65 O7A 162.2(9) . . . . ?
F55B C68A C65 C67A 40.1(13) . . . . ?
F55B C68A C65 C66A -71.9(12) . . . . ?
F62A C68A C65 O7A 45.4(11) . . . . ?
F62A C68A C65 C67A -76.6(10) . . . . ?
F62A C68A C65 C66A 171.3(8) . . . . ?
F59A C67A C65 O7A 37.1(9) . . . . ?
F59A C67A C65 C68A 166.3(9) . . . . ?
F59A C67A C65 C66A -74.4(9) . . . . ?
F60A C67A C65 O7A -83.2(8) . . . . ?
F60A C67A C65 C68A 45.9(10) . . . . ?
F60A C67A C65 C66A 165.3(7) . . . . ?
F58A C67A C65 O7A 161.1(9) . . . . ?
F58A C67A C65 C68A -69.7(11) . . . . ?
F58A C67A C65 C66A 49.6(10) . . . . ?
F57A C66A C65 O7A -66.4(10) . . . . ?
F57A C66A C65 C68A 161.6(9) . . . . ?
F57A C66A C65 C67A 44.6(10) . . . . ?
F55A C66A C65 O7A 167.1(8) . . . . ?
F55A C66A C65 C68A 35.1(12) . . . . ?
F55A C66A C65 C67A -82.0(10) . . . . ?
F56A C66A C65 O7A 49.9(10) . . . . ?
F56A C66A C65 C68A -82.1(10) . . . . ?
F56A C66A C65 C67A 160.9(8) . . . . ?
O8B Al2 O6 C61 -84.6(12) . . . . ?
O8B Al2 O5 C57 -113.7(12) . . . . ?
O8B Al2 O7B C65 -152(3) . . . . ?
O8B C69 C70B F66B -76.7(18) . . . . ?
O8B C69 C70B F64B 173.3(17) . . . . ?
O8B C69 C70B F65B 59(2) . . . . ?
O8B C69 C72B F71B 63(2) . . . . ?
O8B C69 C72B F72B -48.3(19) . . . . ?
O8B C69 C72B F70B -168.1(19) . . . . ?
O8B C69 C71B F69B -22(2) . . . . ?
O8B C69 C71B F67B -157(2) . . . . ?
O8B C69 C71B F68B 80.7(19) . . . . ?
C70B C69 O8B Al2 76(3) . . . . ?
C70B C69 C72B F71B 173.6(17) . . . . ?
C70B C69 C72B F72B 62.5(17) . . . . ?
C70B C69 C72B F70B -57(2) . . . . ?
C70B C69 C71B F69B -145(2) . . . . ?
C70B C69 C71B F67B 81(3) . . . . ?
C70B C69 C71B F68B -42(2) . . . . ?
C72B C69 O8B Al2 -173(3) . . . . ?
C72B C69 C70B F66B 167.8(16) . . . . ?
C72B C69 C70B F64B 57.8(19) . . . . ?
C72B C69 C70B F65B -57(2) . . . . ?
C72B C69 C71B F69B 96(2) . . . . ?
C72B C69 C71B F67B -39(3) . . . . ?
C72B C69 C71B F68B -160.6(15) . . . . ?
C71B C69 O8B Al2 -57(3) . . . . ?
C71B C69 C70B F66B 48(2) . . . . ?
C71B C69 C70B F64B -62(2) . . . . ?
C71B C69 C70B F65B -176(2) . . . . ?
C71B C69 C72B F71B -55.5(19) . . . . ?
C71B C69 C72B F72B -166.5(16) . . . . ?
C71B C69 C72B F70B 74(2) . . . . ?
O8C Al2 O6 C61 -84.5(12) . . . . ?
O8C Al2 O5 C57 -132.9(12) . . . . ?
O8C C69 C70C F66C -74(2) . . . . ?
O8C C69 C70C F64C 177.0(16) . . . . ?
O8C C69 C70C F65C 50.6(18) . . . . ?
O8C C69 C72C F71C 49.2(17) . . . . ?
O8C C69 C72C F72C -76.3(15) . . . . ?
O8C C69 C72C F70C 164.0(13) . . . . ?
O8C C69 C71C F69C -98.3(18) . . . . ?
O8C C69 C71C F67C 142.6(18) . . . . ?
O8C C69 C71C F68C 21(2) . . . . ?
C70C C69 O8C Al2 171(4) . . . . ?
C70C C69 C72C F71C 162.6(14) . . . . ?
C70C C69 C72C F72C 37.1(15) . . . . ?
C70C C69 C72C F70C -82.6(16) . . . . ?
C70C C69 C71C F69C 155.5(17) . . . . ?
C70C C69 C71C F67C 36(2) . . . . ?
C70C C69 C71C F68C -85(2) . . . . ?
C72C C69 O8C Al2 -72(4) . . . . ?
C72C C69 C70C F66C 160.4(19) . . . . ?
C72C C69 C70C F64C 51.3(19) . . . . ?
C72C C69 C70C F65C -75.1(18) . . . . ?
C72C C69 C71C F69C 38(2) . . . . ?
C72C C69 C71C F67C -81(2) . . . . ?
C72C C69 C71C F68C 158(2) . . . . ?
C71C C69 O8C Al2 62(4) . . . . ?
C71C C69 C70C F66C 38(2) . . . . ?
C71C C69 C70C F64C -71.3(18) . . . . ?
C71C C69 C70C F65C 162.3(17) . . . . ?
C71C C69 C72C F71C -81.9(16) . . . . ?
C71C C69 C72C F72C 152.6(12) . . . . ?
C71C C69 C72C F70C 32.9(18) . . . . ?
O5 Al2 O6 C61 165.4(10) . . . . ?
O5 Al2 O8A C69 37.2(14) . . . . ?
O5 Al2 O7A C65 65.1(11) . . . . ?
O5 Al2 O8B C69 -77(3) . . . . ?
O5 Al2 O8C C69 134(4) . . . . ?
O5 Al2 O7B C65 -32(3) . . . . ?
O5 C57 C58C F39C -22(3) . . . . ?
O5 C57 C58C F37C -175(2) . . . . ?
O5 C57 C58C F38C 82.7(16) . . . . ?
O5 C57 C60C F44C 82.3(19) . . . . ?
O5 C57 C60C F45C -53(3) . . . . ?
O5 C57 C60C F43C 177.3(17) . . . . ?
O5 C57 C59C F42C -49(2) . . . . ?
O5 C57 C59C F40C -149(2) . . . . ?
O5 C57 C59C F41C 83(2) . . . . ?
O5 C57 C58B F39B -96.6(14) . . . . ?
O5 C57 C58B F37B 135.7(12) . . . . ?
O5 C57 C58B F38B 32.6(13) . . . . ?
O5 C57 C60B F44B 65.8(13) . . . . ?
O5 C57 C60B F45B -69.1(13) . . . . ?
O5 C57 C60B F43B 172.6(13) . . . . ?
O5 C57 C59B F42B -66.2(16) . . . . ?
O5 C57 C59B F40B 166.3(10) . . . . ?
O5 C57 C59B F41B 54.9(14) . . . . ?
C58C C57 C60C F44C -149(2) . . . . ?
C58C C57 C60C F45C 76(3) . . . . ?
C58C C57 C60C F43C -54(2) . . . . ?
C58C C57 C59C F42C -167(2) . . . . ?
C58C C57 C59C F40C 94(2) . . . . ?
C58C C57 C59C F41C -35(3) . . . . ?
C60C C57 C58C F39C -148(3) . . . . ?
C60C C57 C58C F37C 59(3) . . . . ?
C60C C57 C58C F38C -43(2) . . . . ?
C60C C57 C59C F42C 69(2) . . . . ?
C60C C57 C59C F40C -30(3) . . . . ?
C60C C57 C59C F41C -159(2) . . . . ?
C59C C57 C58C F39C 89(3) . . . . ?
C59C C57 C58C F37C -63(3) . . . . ?
C59C C57 C58C F38C -165.7(17) . . . . ?
C59C C57 C60C F44C -36(2) . . . . ?
C59C C57 C60C F45C -171(2) . . . . ?
C59C C57 C60C F43C 59(2) . . . . ?
C58B C57 C60B F44B 174.4(13) . . . . ?
C58B C57 C60B F45B 39.5(15) . . . . ?
C58B C57 C60B F43B -78.8(15) . . . . ?
C58B C57 C59B F42B 159.9(13) . . . . ?
C58B C57 C59B F40B 32.5(16) . . . . ?
C58B C57 C59B F41B -78.9(13) . . . . ?
C60B C57 C58B F39B 162.2(14) . . . . ?
C60B C57 C58B F37B 34.5(15) . . . . ?
C60B C57 C58B F38B -68.5(14) . . . . ?
C60B C57 C59B F42B 46.7(16) . . . . ?
C60B C57 C59B F40B -80.7(14) . . . . ?
C60B C57 C59B F41B 167.9(11) . . . . ?
C59B C57 C58B F39B 47.2(17) . . . . ?
C59B C57 C58B F37B -80.5(15) . . . . ?
C59B C57 C58B F38B 176.5(12) . . . . ?
C59B C57 C60B F44B -67.5(15) . . . . ?
C59B C57 C60B F45B 157.6(13) . . . . ?
C59B C57 C60B F43B 39.3(16) . . . . ?
O7B Al2 O6 C61 34.3(12) . . . . ?
O7B Al2 O8B C69 47(3) . . . . ?
O7B Al2 O5 C57 123.5(11) . . . . ?
O7B C65 C68B F55B 164.2(14) . . . . ?
O7B C65 C68B F57B -74.4(17) . . . . ?
O7B C65 C68B F56B 42.3(19) . . . . ?
O7B C65 C67B F62B 49.5(16) . . . . ?
O7B C65 C67B F63B -71.1(15) . . . . ?
O7B C65 C67B F61B 165.7(11) . . . . ?
O7B C65 C66B F60B -95.9(14) . . . . ?
O7B C65 C66B F58B 147.3(11) . . . . ?
O7B C65 C66B F59B 31.5(17) . . . . ?
C68B C65 C67B F62B 167.8(13) . . . . ?
C68B C65 C67B F63B 47.3(16) . . . . ?
C68B C65 C67B F61B -76.0(15) . . . . ?
C68B C65 C66B F60B 155.4(15) . . . . ?
C68B C65 C66B F58B 38.6(15) . . . . ?
C68B C65 C66B F59B -77.2(16) . . . . ?
C67B C65 C68B F55B 36.1(18) . . . . ?
C67B C65 C68B F57B 157.5(15) . . . . ?
C67B C65 C68B F56B -85.8(18) . . . . ?
C67B C65 C66B F60B 40.5(16) . . . . ?
C67B C65 C66B F58B -76.3(14) . . . . ?
C67B C65 C66B F59B 167.9(13) . . . . ?
C66B C65 C68B F55B -84.1(15) . . . . ?
C66B C65 C68B F57B 37.3(18) . . . . ?
C66B C65 C68B F56B 154.0(16) . . . . ?
C66B C65 C67B F62B -81.4(14) . . . . ?
C66B C65 C67B F63B 158.1(13) . . . . ?
C66B C65 C67B F61B 34.8(16) . . . . ?
O3 Al1 O1 C41 -41.5(7) . . . . ?
O3 Al1 O4 C53 -159.6(6) . . . . ?
O3 Al1 O2 C45 -73.1(6) . . . . ?
O3 C49 C52A F26A 47.2(9) . . . . ?
O3 C49 C52A F25A 165.3(7) . . . . ?
O3 C49 C52A F27A -73.1(8) . . . . ?
O3 C49 C50A F20A 45.6(9) . . . . ?
O3 C49 C50A F19A 166.2(8) . . . . ?
O3 C49 C50A F21A -77.6(8) . . . . ?
O3 C49 C51A F22A 158.3(10) . . . . ?
O3 C49 C51A F23A 45.0(9) . . . . ?
O3 C49 C51A F24A -78.8(8) . . . . ?
O3 C49 C50B F21B -50.7(16) . . . . ?
O3 C49 C50B F19B -168.9(15) . . . . ?
O3 C49 C50B F20B 75.1(13) . . . . ?
O3 C49 C52B F26B 79.0(13) . . . . ?
O3 C49 C52B F27B -52.1(13) . . . . ?
O3 C49 C52B F25B -160.4(14) . . . . ?
O3 C49 C51B F24B -52.5(14) . . . . ?
O3 C49 C51B F22B -165.8(13) . . . . ?
O3 C49 C51B F23B 73.6(16) . . . . ?
C50B C49 O3 Al1 168.9(10) . . . . ?
C50B C49 C52B F26B -160.2(13) . . . . ?
C50B C49 C52B F27B 68.7(14) . . . . ?
C50B C49 C52B F25B -39.6(19) . . . . ?
C50B C49 C51B F24B -171.8(13) . . . . ?
C50B C49 C51B F22B 74.9(17) . . . . ?
C50B C49 C51B F23B -45.7(17) . . . . ?
C52B C49 O3 Al1 -69.9(10) . . . . ?
C52B C49 C50B F21B -172.2(13) . . . . ?
C52B C49 C50B F19B 70(2) . . . . ?
C52B C49 C50B F20B -46.4(15) . . . . ?
C52B C49 C51B F24B 69.4(14) . . . . ?
C52B C49 C51B F22B -43.9(17) . . . . ?
C52B C49 C51B F23B -164.5(14) . . . . ?
C51B C49 O3 Al1 51.1(11) . . . . ?
C51B C49 C50B F21B 69.9(15) . . . . ?
C51B C49 C50B F19B -48(2) . . . . ?
C51B C49 C50B F20B -164.3(12) . . . . ?
C51B C49 C52B F26B -43.5(15) . . . . ?
C51B C49 C52B F27B -174.6(12) . . . . ?
C51B C49 C52B F25B 77.1(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.831
_oxdiff_exptl_absorpt_empirical_full_min 0.500
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8 16279 88744 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2 0 88744 nmt -0.0101 -0.0003 0.9932 -0.0002 -0.9990 -0.0011 1.0070 -0.0008
0.0107

_twin_special_details            
;
Component 2 rotated by 179.9886° 
around [0.70 -0.00 0.71] (reciprocal) or [0.71 -0.00 0.71] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_heve242_5_abs
_database_code_depnum_ccdc_archive 'CCDC 2120097'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Mo3 O9 Sb3, C H2 Cl2'
_chemical_formula_sum            'C40 H47 Cl2 Mo3 O9 Sb3'
_chemical_formula_weight         1395.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39Cl2Mo3O9Sb3H45
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5370(2)
_cell_length_b                   29.4147(5)
_cell_length_c                   19.2872(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.672(2)
_cell_angle_gamma                90
_cell_volume                     4759.50(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    123.1(1)
_cell_measurement_theta_max      71.4260
_cell_measurement_theta_min      4.6440
_shelx_estimated_absorpt_T_max   0.262
_shelx_estimated_absorpt_T_min   0.157
_exptl_absorpt_coefficient_mu    21.023
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -17 -6 0.0370
2 16 5 0.0469
0 -17 -6 0.0348
-2 17 5 0.0550
-4 -1 -5 0.0550
5 -6 3 0.0541
-2 3 -11 0.0566
1 9 11 0.0325
2 -16 4 0.0479
2 -3 11 0.0450
1 5 -12 0.0501
-2 4 12 0.0315
-1 -15 8 0.0271
4 4 -9 0.0582
-2 -17 5 0.0269

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.087
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
-0.3945 -16.8619 -5.5342 0.1319 -0.1881 0.9733
1.5021 15.8295 5.3832 -0.2434 0.3503 -0.9045
-0.0044 -16.9973 -5.9822 0.1246 -0.1190 0.9999
-1.9947 17.0015 4.9788 0.1344 -0.1732 -0.9940
-3.9990 -0.9910 -5.0069 0.7128 -0.5334 0.1589
4.9968 -6.0099 3.0159 -0.7889 0.6312 0.2508
-2.0004 3.0054 -11.0108 1.0208 -0.0294 0.1981
1.0032 8.9954 10.9951 -0.7145 0.0490 -0.7765
1.9966 -16.0029 4.0235 -0.7546 -0.0088 0.6469
2.0004 -3.0054 11.0108 -1.0208 0.0294 -0.1981
0.9983 4.9992 -12.0089 0.8450 0.4928 0.1785
-1.9960 4.0018 11.9967 -0.5918 -0.5174 -0.6157
-1.0009 -14.9976 8.0192 -0.7384 -0.5525 0.4254
3.9970 3.9928 -9.0020 0.3326 0.8836 0.1667
-2.0013 -16.9949 5.0189 -0.4671 -0.6734 0.6058

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16875
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      123.1(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  27.00   1.00   15.00    --   40.03 -19.00-180.00   37
  2  ω    -43.00 -12.00   1.00   15.00    --   40.03 -19.00-180.00   31
  3  ω     -3.00  92.00   1.00   15.00    --   40.03-125.00   0.00   95
  4  ω    -43.00  27.00   1.00   15.00    --   40.03 -19.00-120.00   70
  5  ω     29.00  59.00   1.00   60.00    --  105.16 -61.00-120.00   30
  6  ω     30.00  71.00   1.00   60.00    --  105.16 -61.00-150.00   41
  7  ω     73.00 176.00   1.00   60.00    --  105.16  77.00 120.00  103
  8  ω     39.00  69.00   1.00   60.00    --  105.16 -61.00  30.00   30
  9  ω     87.00 178.00   1.00   60.00    --  105.16  30.00-120.00   91
 10  ω     30.00  70.00   1.00   60.00    --  105.16 -61.00   0.00   40
 11  ω     43.00 104.00   1.00   60.00    --  105.16 -77.00 150.00   61
 12  ω     31.00  83.00   1.00   60.00    --  105.16 -95.00 -30.00   52
;
_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      -0.0939230000
_diffrn_orient_matrix_UB_12      0.0176264000
_diffrn_orient_matrix_UB_13      -0.0708350000
_diffrn_orient_matrix_UB_21      0.1571486000
_diffrn_orient_matrix_UB_22      0.0146568000
_diffrn_orient_matrix_UB_23      -0.0218753000
_diffrn_orient_matrix_UB_31      0.0136717000
_diffrn_orient_matrix_UB_32      -0.0470987000
_diffrn_orient_matrix_UB_33      -0.0333353000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7322
_reflns_number_total             8391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8391
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.030
_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)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 C18A-C23A \\sim C18B-C23B
 with sigma of 0.02
 C21A-C20A \\sim C21B-C20B
 with sigma of 0.02
 C21A-C26A \\sim C21B-C26B
 with sigma of 0.02
 C19A-C20A \\sim C19B-C20B
 with sigma of 0.02
 C19A-C24A \\sim C19B-C24B
 with sigma of 0.02
 C20A-C25A \\sim C20B-C25B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18A \\sim C21A \\sim C19A \\sim C22A \\sim C20A \\sim C26A \\sim
C25A \\sim C24A \\sim C25B \\sim C20B \\sim C21B \\sim C26B \\sim C19B \\sim
C18B \\sim C23B \\sim C24B \\sim C23A \\sim C22B: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.7A
4. Others
 Fixed Sof: C18A(0.5) C21A(0.5) C19A(0.5) C22A(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C20A(0.5) C26A(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C25A(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C23A(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C24A(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25B(0.5) H25D(0.5) H25E(0.5)
 H25F(0.5) C20B(0.5) C21B(0.5) C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C19B(0.5) C18B(0.5) C23B(0.5)
 H23D(0.5) H23E(0.5) H23F(0.5) C24B(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C35(H35A,H35B,H35C), C10(H10A,
 H10B,H10C), C13(H13A,H13B,H13C), C38(H38A,H38B,H38C), C22A(H22A,H22B,H22C),
 C26A(H26A,H26B,H26C), C25A(H25A,H25B,H25C), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C25B(H25D,H25E,H25F), C26B(H26D,H26E,H26F), C22B(H22D,H22E,H22F),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25410(4) 0.61973(2) 0.68504(2) 0.01609(10) Uani 1 1 d . . . . .
Sb2 Sb 0.50364(4) 0.66807(2) 0.77205(2) 0.01717(10) Uani 1 1 d . . . . .
Sb3 Sb 0.56490(4) 0.58187(2) 0.71560(2) 0.01741(10) Uani 1 1 d . . . . .
Mo2 Mo 0.66155(5) 0.74003(2) 0.71196(2) 0.01635(11) Uani 1 1 d . . . . .
Mo3 Mo 0.60620(6) 0.51734(2) 0.83044(2) 0.01835(12) Uani 1 1 d . . . . .
Mo1 Mo 0.18702(5) 0.63332(2) 0.53388(2) 0.01435(11) Uani 1 1 d . . . . .
Cl2 Cl 0.4836(3) 0.64238(8) 1.02634(16) 0.0661(7) Uani 1 1 d . . . . .
Cl1 Cl 0.1527(3) 0.67030(9) 1.00090(17) 0.0704(7) Uani 1 1 d . . . . .
O6 O 0.8473(5) 0.65324(15) 0.6783(2) 0.0264(10) Uani 1 1 d . . . . .
O1 O 0.5563(6) 0.64613(18) 0.5639(2) 0.0311(11) Uani 1 1 d . . . . .
O3 O 0.0007(6) 0.71247(16) 0.5915(3) 0.0296(10) Uani 1 1 d . . . . .
O9 O 0.3410(6) 0.58233(17) 0.8659(3) 0.0323(11) Uani 1 1 d . . . . .
O7 O 0.4729(7) 0.46270(17) 0.6934(2) 0.0384(13) Uani 1 1 d . . . . .
O2 O 0.2408(7) 0.71783(17) 0.4440(3) 0.0388(12) Uani 1 1 d . . . . .
O8 O 0.3637(7) 0.44952(18) 0.8758(3) 0.0392(12) Uani 1 1 d . . . . .
O5 O 0.6613(7) 0.7541(2) 0.5513(2) 0.0407(13) Uani 1 1 d . . . . .
O4 O 0.3028(6) 0.75431(19) 0.6477(3) 0.0429(13) Uani 1 1 d . . . . .
C6 C -0.0042(7) 0.5746(2) 0.5254(3) 0.0208(12) Uani 1 1 d . . . . .
C1 C 0.4222(7) 0.6419(2) 0.5590(3) 0.0204(12) Uani 1 1 d . . . . .
C29 C 0.4369(8) 0.5598(2) 0.8498(3) 0.0218(13) Uani 1 1 d . . . . .
C2 C 0.2224(8) 0.6868(2) 0.4777(3) 0.0225(13) Uani 1 1 d . . . . .
C15 C 0.6628(8) 0.7489(2) 0.6109(4) 0.0262(14) Uani 1 1 d . . . . .
C3 C 0.0726(7) 0.6835(2) 0.5755(3) 0.0214(13) Uani 1 1 d . . . . .
C7 C 0.1480(8) 0.5530(2) 0.5279(3) 0.0210(13) Uani 1 1 d . . . . .
C16 C 0.7686(7) 0.6828(2) 0.6897(3) 0.0206(13) Uani 1 1 d . . . . .
C4 C 0.0966(8) 0.5966(2) 0.4264(3) 0.0238(14) Uani 1 1 d . . . . .
C8 C 0.2111(8) 0.5671(2) 0.4679(3) 0.0242(13) Uani 1 1 d . . . . .
C5 C -0.0354(8) 0.6012(2) 0.4619(3) 0.0240(13) Uani 1 1 d . . . . .
C28 C 0.4541(9) 0.4746(2) 0.8596(3) 0.0253(14) Uani 1 1 d . . . . .
C11 C -0.1171(9) 0.5649(2) 0.5734(4) 0.0331(16) Uani 1 1 d . . . . .
H11A H -0.062849 0.568983 0.622414 0.050 Uiso 1 1 calc R U . . .
H11B H -0.155141 0.533486 0.566450 0.050 Uiso 1 1 calc R U . . .
H11C H -0.207810 0.585774 0.563064 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8762(9) 0.5081(3) 0.8246(4) 0.0303(15) Uani 1 1 d . . . . .
C12 C 0.2169(10) 0.5174(2) 0.5797(4) 0.0347(17) Uani 1 1 d . . . . .
H12A H 0.333333 0.517686 0.585273 0.052 Uiso 1 1 calc R U . . .
H12B H 0.176341 0.487474 0.562474 0.052 Uiso 1 1 calc R U . . .
H12C H 0.186185 0.523544 0.625252 0.052 Uiso 1 1 calc R U . . .
C37 C 0.9292(8) 0.5952(3) 0.8356(4) 0.0338(16) Uani 1 1 d . . . . .
H37A H 0.940328 0.593457 0.786037 0.051 Uiso 1 1 calc R U . . .
H37B H 1.033120 0.602007 0.864956 0.051 Uiso 1 1 calc R U . . .
H37C H 0.853541 0.619403 0.841324 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8693(8) 0.5509(2) 0.8578(3) 0.0273(14) Uani 1 1 d . . . . .
C34 C 0.8312(9) 0.4736(2) 0.8698(4) 0.0315(16) Uani 1 1 d . . . . .
C14 C 0.4300(7) 0.7457(2) 0.6713(4) 0.0251(14) Uani 1 1 d . . . . .
C27 C 0.5179(9) 0.4845(2) 0.7422(4) 0.0280(15) Uani 1 1 d . . . . .
C30 C 0.7909(8) 0.4961(2) 0.9298(3) 0.0259(14) Uani 1 1 d . . . . .
C31 C 0.8130(7) 0.5438(2) 0.9218(3) 0.0244(13) Uani 1 1 d . . . . .
C36 C 0.7993(9) 0.5794(2) 0.9758(4) 0.0334(16) Uani 1 1 d . . . . .
H36A H 0.757585 0.607496 0.952005 0.050 Uiso 1 1 calc R U . . .
H36B H 0.904591 0.585176 1.004518 0.050 Uiso 1 1 calc R U . . .
H36C H 0.726586 0.568766 1.006155 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1049(12) 0.6160(3) 0.3556(4) 0.045(2) Uani 1 1 d . . . . .
H9A H 0.053710 0.645971 0.350892 0.067 Uiso 1 1 calc R U . . .
H9B H 0.049808 0.595751 0.318701 0.067 Uiso 1 1 calc R U . . .
H9C H 0.216747 0.619129 0.350847 0.067 Uiso 1 1 calc R U . . .
C39 C 0.8388(11) 0.4228(3) 0.8575(4) 0.045(2) Uani 1 1 d . . . . .
H39A H 0.765026 0.407180 0.882825 0.068 Uiso 1 1 calc R U . . .
H39B H 0.947520 0.411932 0.874739 0.068 Uiso 1 1 calc R U . . .
H39C H 0.808678 0.416449 0.806878 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7520(9) 0.4733(3) 0.9941(4) 0.0332(16) Uani 1 1 d . . . . .
H35A H 0.671431 0.491099 1.012314 0.050 Uiso 1 1 calc R U . . .
H35B H 0.848631 0.471090 1.030397 0.050 Uiso 1 1 calc R U . . .
H35C H 0.710500 0.442690 0.981674 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1883(9) 0.6255(3) 0.4333(5) 0.0426(19) Uani 1 1 d . . . . .
H10A H -0.234265 0.637499 0.472485 0.064 Uiso 1 1 calc R U . . .
H10B H -0.263550 0.604209 0.405704 0.064 Uiso 1 1 calc R U . . .
H10C H -0.166936 0.650599 0.402985 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3653(10) 0.5518(3) 0.4482(5) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.406510 0.575826 0.421367 0.065 Uiso 1 1 calc R U . . .
H13B H 0.346632 0.524205 0.419355 0.065 Uiso 1 1 calc R U . . .
H13C H 0.443211 0.545304 0.491181 0.065 Uiso 1 1 calc R U . . .
C38 C 0.9459(10) 0.4996(3) 0.7597(4) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.898862 0.472027 0.736016 0.064 Uiso 1 1 calc R U . . .
H38B H 1.061550 0.495776 0.773124 0.064 Uiso 1 1 calc R U . . .
H38C H 0.922665 0.525572 0.727530 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3360(12) 0.6760(3) 0.9754(5) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.369291 0.708236 0.979752 0.062 Uiso 1 1 calc R U . . .
H40B H 0.325318 0.667168 0.925186 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7889(8) 0.7565(2) 0.8297(3) 0.0245(12) Uani 1 1 d . U . . .
C18A C 0.654(4) 0.7842(11) 0.8135(16) 0.024(2) Uani 0.5 1 d D U P A 1
C21A C 0.894(2) 0.7697(6) 0.7799(12) 0.027(3) Uani 0.5 1 d D U P A 1
C19A C 0.6688(19) 0.8144(6) 0.7562(11) 0.029(2) Uani 0.5 1 d D U P A 1
C22A C 0.839(2) 0.7254(9) 0.8914(14) 0.027(4) Uani 0.5 1 d . U P A 1
H22A H 0.890703 0.743114 0.932298 0.040 Uiso 0.5 1 calc R U P A 1
H22B H 0.913611 0.702663 0.879591 0.040 Uiso 0.5 1 calc R U P A 1
H22C H 0.744781 0.710035 0.902704 0.040 Uiso 0.5 1 calc R U P A 1
C20A C 0.8176(19) 0.8038(6) 0.7355(9) 0.030(2) Uani 0.5 1 d D U P A 1
C26A C 1.059(2) 0.7515(6) 0.7780(10) 0.036(3) Uani 0.5 1 d D U P A 1
H26A H 1.092177 0.730963 0.818114 0.053 Uiso 0.5 1 calc R U P A 1
H26B H 1.134493 0.776825 0.780915 0.053 Uiso 0.5 1 calc R U P A 1
H26C H 1.057272 0.734836 0.733894 0.053 Uiso 0.5 1 calc R U P A 1
C25A C 0.887(2) 0.8295(6) 0.6807(9) 0.042(3) Uani 0.5 1 d D U P A 1
H25A H 0.942446 0.808339 0.654448 0.064 Uiso 0.5 1 calc R U P A 1
H25B H 0.961740 0.852443 0.703883 0.064 Uiso 0.5 1 calc R U P A 1
H25C H 0.800480 0.844518 0.648020 0.064 Uiso 0.5 1 calc R U P A 1
C23A C 0.525(3) 0.7856(7) 0.8563(11) 0.028(3) Uani 0.5 1 d D U P A 1
H23A H 0.425343 0.795701 0.826414 0.042 Uiso 0.5 1 calc R U P A 1
H23B H 0.554643 0.806915 0.895570 0.042 Uiso 0.5 1 calc R U P A 1
H23C H 0.510041 0.755223 0.874788 0.042 Uiso 0.5 1 calc R U P A 1
C24A C 0.556(2) 0.8527(6) 0.7289(10) 0.040(3) Uani 0.5 1 d D U P A 1
H24A H 0.568961 0.860731 0.680977 0.061 Uiso 0.5 1 calc R U P A 1
H24B H 0.579941 0.879206 0.759774 0.061 Uiso 0.5 1 calc R U P A 1
H24C H 0.446027 0.842887 0.728213 0.061 Uiso 0.5 1 calc R U P A 1
C25B C 0.9625(19) 0.8138(5) 0.6896(8) 0.029(3) Uani 0.5 1 d D U P A 2
H25D H 1.014597 0.788784 0.669020 0.044 Uiso 0.5 1 calc R U P A 2
H25E H 1.043651 0.834547 0.714459 0.044 Uiso 0.5 1 calc R U P A 2
H25F H 0.892398 0.830301 0.651918 0.044 Uiso 0.5 1 calc R U P A 2
C20B C 0.8650(19) 0.7948(6) 0.7410(9) 0.030(2) Uani 0.5 1 d D U P A 2
C21B C 0.902(2) 0.7589(6) 0.7884(12) 0.026(3) Uani 0.5 1 d D U P A 2
C26B C 1.0565(18) 0.7332(5) 0.7971(8) 0.027(3) Uani 0.5 1 d D U P A 2
H26D H 1.043321 0.703191 0.817375 0.040 Uiso 0.5 1 calc R U P A 2
H26E H 1.139455 0.750132 0.828591 0.040 Uiso 0.5 1 calc R U P A 2
H26F H 1.087470 0.729506 0.750956 0.040 Uiso 0.5 1 calc R U P A 2
C22B C 0.789(2) 0.7274(10) 0.8956(14) 0.025(3) Uani 0.5 1 d . U P A 2
H22D H 0.847039 0.743449 0.937094 0.038 Uiso 0.5 1 calc R U P A 2
H22E H 0.841994 0.698349 0.890324 0.038 Uiso 0.5 1 calc R U P A 2
H22F H 0.679374 0.721861 0.901395 0.038 Uiso 0.5 1 calc R U P A 2
C19B C 0.715(2) 0.8131(6) 0.7508(10) 0.027(2) Uani 0.5 1 d D U P A 2
C18B C 0.660(4) 0.7888(11) 0.8070(16) 0.023(2) Uani 0.5 1 d D U P A 2
C23B C 0.520(3) 0.7973(6) 0.8416(11) 0.025(3) Uani 0.5 1 d D U P A 2
H23D H 0.444024 0.817144 0.811591 0.038 Uiso 0.5 1 calc R U P A 2
H23E H 0.556056 0.811890 0.887451 0.038 Uiso 0.5 1 calc R U P A 2
H23F H 0.468451 0.768281 0.848501 0.038 Uiso 0.5 1 calc R U P A 2
C24B C 0.632(2) 0.8549(5) 0.7191(9) 0.035(3) Uani 0.5 1 d D U P A 2
H24D H 0.668474 0.862331 0.675138 0.052 Uiso 0.5 1 calc R U P A 2
H24E H 0.656209 0.880315 0.752261 0.052 Uiso 0.5 1 calc R U P A 2
H24F H 0.516772 0.849569 0.709091 0.052 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Sb2 2.8377(5) . ?
Sb1 Sb3 2.8370(5) . ?
Sb1 Mo1 2.8930(5) . ?
Sb2 Sb3 2.8459(5) . ?
Sb2 Mo2 2.8669(6) . ?
Sb3 Mo3 2.8885(6) . ?
Mo2 C15 1.968(7) . ?
Mo2 C16 1.999(7) . ?
Mo2 C14 1.994(6) . ?
Mo2 C17 2.379(6) . ?
Mo2 C18A 2.36(4) . ?
Mo2 C21A 2.34(2) . ?
Mo2 C19A 2.346(19) . ?
Mo2 C20A 2.296(17) . ?
Mo2 C20B 2.359(17) . ?
Mo2 C21B 2.36(2) . ?
Mo2 C19B 2.296(19) . ?
Mo2 C18B 2.33(4) . ?
Mo3 C29 1.997(7) . ?
Mo3 C28 1.962(7) . ?
Mo3 C33 2.345(7) . ?
Mo3 C32 2.421(7) . ?
Mo3 C34 2.320(7) . ?
Mo3 C27 1.980(7) . ?
Mo3 C30 2.330(6) . ?
Mo3 C31 2.382(6) . ?
Mo1 C6 2.362(6) . ?
Mo1 C1 1.993(6) . ?
Mo1 C2 1.965(6) . ?
Mo1 C3 2.017(6) . ?
Mo1 C7 2.386(6) . ?
Mo1 C4 2.338(5) . ?
Mo1 C8 2.356(6) . ?
Mo1 C5 2.335(6) . ?
Cl2 C40 1.752(9) . ?
Cl1 C40 1.733(11) . ?
O6 C16 1.145(8) . ?
O1 C1 1.138(8) . ?
O3 C3 1.127(8) . ?
O9 C29 1.140(8) . ?
O7 C27 1.146(9) . ?
O2 C2 1.149(8) . ?
O8 C28 1.152(9) . ?
O5 C15 1.158(9) . ?
O4 C14 1.126(8) . ?
C6 C7 1.439(9) . ?
C6 C5 1.436(9) . ?
C6 C11 1.482(10) . ?
C7 C8 1.424(9) . ?
C7 C12 1.491(9) . ?
C4 C8 1.434(10) . ?
C4 C5 1.429(10) . ?
C4 C9 1.494(9) . ?
C8 C13 1.505(10) . ?
C5 C10 1.501(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 C32 1.421(10) . ?
C33 C34 1.436(11) . ?
C33 C38 1.503(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C32 1.492(10) . ?
C32 C31 1.420(9) . ?
C34 C30 1.429(10) . ?
C34 C39 1.517(10) . ?
C30 C31 1.427(10) . ?
C30 C35 1.501(9) . ?
C31 C36 1.496(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C17 C18A 1.40(3) . ?
C17 C21A 1.48(2) . ?
C17 C22A 1.50(3) . ?
C17 C21B 1.36(2) . ?
C17 C22B 1.53(3) . ?
C17 C18B 1.46(3) . ?
C18A C19A 1.442(17) . ?
C18A C23A 1.496(15) . ?
C21A C20A 1.398(18) . ?
C21A C26A 1.514(16) . ?
C19A C20A 1.435(19) . ?
C19A C24A 1.511(17) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C20A C25A 1.507(16) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B C20B 1.515(15) . ?
C20B C21B 1.394(18) . ?
C20B C19B 1.431(18) . ?
C21B C26B 1.505(16) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C19B C18B 1.450(16) . ?
C19B C24B 1.493(16) . ?
C18B C23B 1.494(15) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

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
Sb2 Sb1 Mo1 120.904(17) . . ?
Sb3 Sb1 Sb2 60.200(13) . . ?
Sb3 Sb1 Mo1 105.463(16) . . ?
Sb1 Sb2 Sb3 59.888(13) . . ?
Sb1 Sb2 Mo2 119.245(16) . . ?
Sb3 Sb2 Mo2 111.694(17) . . ?
Sb1 Sb3 Sb2 59.912(13) . . ?
Sb1 Sb3 Mo3 113.202(18) . . ?
Sb2 Sb3 Mo3 107.283(16) . . ?
C15 Mo2 Sb2 125.9(2) . . ?
C15 Mo2 C16 79.2(2) . . ?
C15 Mo2 C14 77.7(3) . . ?
C15 Mo2 C17 146.4(3) . . ?
C15 Mo2 C18A 139.0(6) . . ?
C15 Mo2 C21A 110.3(6) . . ?
C15 Mo2 C19A 103.5(5) . . ?
C15 Mo2 C20A 88.8(5) . . ?
C15 Mo2 C20B 90.3(5) . . ?
C15 Mo2 C21B 115.1(6) . . ?
C15 Mo2 C19B 99.3(5) . . ?
C15 Mo2 C18B 134.4(6) . . ?
C16 Mo2 Sb2 74.51(17) . . ?
C16 Mo2 C17 103.3(2) . . ?
C16 Mo2 C18A 136.4(7) . . ?
C16 Mo2 C21A 93.5(5) . . ?
C16 Mo2 C19A 151.8(4) . . ?
C16 Mo2 C20A 117.3(5) . . ?
C16 Mo2 C20B 106.3(4) . . ?
C16 Mo2 C21B 87.3(5) . . ?
C16 Mo2 C19B 141.9(4) . . ?
C16 Mo2 C18B 139.2(8) . . ?
C14 Mo2 Sb2 73.39(19) . . ?
C14 Mo2 C16 116.4(3) . . ?
C14 Mo2 C17 127.1(3) . . ?
C14 Mo2 C18A 96.0(9) . . ?
C14 Mo2 C21A 150.1(5) . . ?
C14 Mo2 C19A 91.3(4) . . ?
C14 Mo2 C20A 120.4(5) . . ?
C14 Mo2 C20B 132.0(4) . . ?
C14 Mo2 C21B 155.5(5) . . ?
C14 Mo2 C19B 100.0(4) . . ?
C14 Mo2 C18B 96.2(9) . . ?
C17 Mo2 Sb2 86.01(17) . . ?
C18A Mo2 Sb2 89.1(6) . . ?
C18A Mo2 C17 34.2(8) . . ?
C21A Mo2 Sb2 117.6(5) . . ?
C21A Mo2 C17 36.6(5) . . ?
C21A Mo2 C18A 58.6(10) . . ?
C21A Mo2 C19A 59.0(6) . . ?
C19A Mo2 Sb2 121.6(5) . . ?
C19A Mo2 C17 59.1(5) . . ?
C19A Mo2 C18A 35.7(5) . . ?
C20A Mo2 Sb2 145.3(4) . . ?
C20A Mo2 C17 59.9(4) . . ?
C20A Mo2 C18A 59.4(8) . . ?
C20A Mo2 C21A 35.1(5) . . ?
C20A Mo2 C19A 36.0(5) . . ?
C20B Mo2 Sb2 142.1(4) . . ?
C20B Mo2 C17 56.5(4) . . ?
C21B Mo2 Sb2 109.9(4) . . ?
C21B Mo2 C17 33.4(6) . . ?
C21B Mo2 C20B 34.4(5) . . ?
C19B Mo2 Sb2 129.8(5) . . ?
C19B Mo2 C17 57.9(5) . . ?
C19B Mo2 C20B 35.8(5) . . ?
C19B Mo2 C21B 58.5(6) . . ?
C19B Mo2 C18B 36.5(5) . . ?
C18B Mo2 Sb2 93.7(6) . . ?
C18B Mo2 C17 36.0(8) . . ?
C18B Mo2 C20B 60.2(8) . . ?
C18B Mo2 C21B 59.6(10) . . ?
C29 Mo3 Sb3 75.11(18) . . ?
C29 Mo3 C33 146.5(3) . . ?
C29 Mo3 C32 112.2(2) . . ?
C29 Mo3 C34 150.4(2) . . ?
C29 Mo3 C30 114.6(2) . . ?
C29 Mo3 C31 96.9(2) . . ?
C28 Mo3 Sb3 130.33(19) . . ?
C28 Mo3 C29 78.8(3) . . ?
C28 Mo3 C33 130.4(3) . . ?
C28 Mo3 C32 146.6(2) . . ?
C28 Mo3 C34 95.9(3) . . ?
C28 Mo3 C27 76.6(3) . . ?
C28 Mo3 C30 88.6(3) . . ?
C28 Mo3 C31 115.9(2) . . ?
C33 Mo3 Sb3 91.20(17) . . ?
C33 Mo3 C32 34.6(3) . . ?
C33 Mo3 C31 58.2(2) . . ?
C32 Mo3 Sb3 82.86(15) . . ?
C34 Mo3 Sb3 126.28(19) . . ?
C34 Mo3 C33 35.9(3) . . ?
C34 Mo3 C32 58.4(3) . . ?
C34 Mo3 C30 35.8(2) . . ?
C34 Mo3 C31 58.9(2) . . ?
C27 Mo3 Sb3 71.86(18) . . ?
C27 Mo3 C29 107.0(3) . . ?
C27 Mo3 C33 97.1(3) . . ?
C27 Mo3 C32 125.2(3) . . ?
C27 Mo3 C34 99.9(3) . . ?
C27 Mo3 C30 131.9(3) . . ?
C27 Mo3 C31 155.1(3) . . ?
C30 Mo3 Sb3 140.78(18) . . ?
C30 Mo3 C33 59.1(2) . . ?
C30 Mo3 C32 58.1(2) . . ?
C30 Mo3 C31 35.2(2) . . ?
C31 Mo3 Sb3 108.72(16) . . ?
C31 Mo3 C32 34.4(2) . . ?
C6 Mo1 Sb1 88.50(15) . . ?
C6 Mo1 C7 35.3(2) . . ?
C1 Mo1 Sb1 76.72(17) . . ?
C1 Mo1 C6 139.6(2) . . ?
C1 Mo1 C3 110.6(2) . . ?
C1 Mo1 C7 105.2(2) . . ?
C1 Mo1 C4 115.2(2) . . ?
C1 Mo1 C8 92.9(2) . . ?
C1 Mo1 C5 150.2(2) . . ?
C2 Mo1 Sb1 130.15(18) . . ?
C2 Mo1 C6 136.2(2) . . ?
C2 Mo1 C1 77.4(3) . . ?
C2 Mo1 C3 76.6(3) . . ?
C2 Mo1 C7 143.1(2) . . ?
C2 Mo1 C4 86.6(2) . . ?
C2 Mo1 C8 109.0(2) . . ?
C2 Mo1 C5 100.8(2) . . ?
C3 Mo1 Sb1 73.76(17) . . ?
C3 Mo1 C6 100.6(2) . . ?
C3 Mo1 C7 132.1(2) . . ?
C3 Mo1 C4 125.9(2) . . ?
C3 Mo1 C8 156.5(2) . . ?
C3 Mo1 C5 97.6(2) . . ?
C7 Mo1 Sb1 84.95(14) . . ?
C4 Mo1 Sb1 143.20(15) . . ?
C4 Mo1 C6 59.4(2) . . ?
C4 Mo1 C7 58.6(2) . . ?
C4 Mo1 C8 35.6(2) . . ?
C8 Mo1 Sb1 114.15(17) . . ?
C8 Mo1 C6 59.1(2) . . ?
C8 Mo1 C7 35.0(2) . . ?
C5 Mo1 Sb1 122.05(17) . . ?
C5 Mo1 C6 35.6(2) . . ?
C5 Mo1 C7 58.6(2) . . ?
C5 Mo1 C4 35.6(2) . . ?
C5 Mo1 C8 59.1(2) . . ?
C7 C6 Mo1 73.3(3) . . ?
C7 C6 C11 125.6(6) . . ?
C5 C6 Mo1 71.2(3) . . ?
C5 C6 C7 106.9(6) . . ?
C5 C6 C11 126.7(6) . . ?
C11 C6 Mo1 128.2(4) . . ?
O1 C1 Mo1 170.8(5) . . ?
O9 C29 Mo3 174.6(5) . . ?
O2 C2 Mo1 178.8(6) . . ?
O5 C15 Mo2 179.0(6) . . ?
O3 C3 Mo1 172.6(5) . . ?
C6 C7 Mo1 71.5(3) . . ?
C6 C7 C12 125.0(6) . . ?
C8 C7 Mo1 71.4(3) . . ?
C8 C7 C6 108.7(5) . . ?
C8 C7 C12 126.0(6) . . ?
C12 C7 Mo1 129.0(4) . . ?
O6 C16 Mo2 171.3(5) . . ?
C8 C4 Mo1 72.9(3) . . ?
C8 C4 C9 126.8(7) . . ?
C5 C4 Mo1 72.1(3) . . ?
C5 C4 C8 107.8(5) . . ?
C5 C4 C9 125.2(7) . . ?
C9 C4 Mo1 124.7(5) . . ?
C7 C8 Mo1 73.7(3) . . ?
C7 C8 C4 108.0(6) . . ?
C7 C8 C13 126.7(7) . . ?
C4 C8 Mo1 71.5(3) . . ?
C4 C8 C13 125.3(7) . . ?
C13 C8 Mo1 123.5(5) . . ?
C6 C5 Mo1 73.2(3) . . ?
C6 C5 C10 125.8(7) . . ?
C4 C5 Mo1 72.3(3) . . ?
C4 C5 C6 108.6(6) . . ?
C4 C5 C10 125.3(6) . . ?
C10 C5 Mo1 125.6(5) . . ?
O8 C28 Mo3 179.0(6) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 Mo3 75.6(4) . . ?
C32 C33 C34 108.3(6) . . ?
C32 C33 C38 125.3(7) . . ?
C34 C33 Mo3 71.1(4) . . ?
C34 C33 C38 125.6(7) . . ?
C38 C33 Mo3 127.1(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
C33 C32 Mo3 69.7(4) . . ?
C33 C32 C37 126.9(7) . . ?
C37 C32 Mo3 130.4(4) . . ?
C31 C32 Mo3 71.3(4) . . ?
C31 C32 C33 108.1(6) . . ?
C31 C32 C37 124.6(7) . . ?
C33 C34 Mo3 73.0(4) . . ?
C33 C34 C39 125.2(7) . . ?
C30 C34 Mo3 72.5(4) . . ?
C30 C34 C33 107.3(6) . . ?
C30 C34 C39 127.4(7) . . ?
C39 C34 Mo3 123.5(5) . . ?
O4 C14 Mo2 171.6(6) . . ?
O7 C27 Mo3 174.9(6) . . ?
C34 C30 Mo3 71.7(3) . . ?
C34 C30 C35 125.8(6) . . ?
C31 C30 Mo3 74.4(3) . . ?
C31 C30 C34 108.1(6) . . ?
C31 C30 C35 125.7(6) . . ?
C35 C30 Mo3 125.5(5) . . ?
C32 C31 Mo3 74.3(4) . . ?
C32 C31 C30 108.2(6) . . ?
C32 C31 C36 125.7(7) . . ?
C30 C31 Mo3 70.4(3) . . ?
C30 C31 C36 125.6(6) . . ?
C36 C31 Mo3 126.9(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl2 C40 H40A 109.1 . . ?
Cl2 C40 H40B 109.1 . . ?
Cl1 C40 Cl2 112.3(5) . . ?
Cl1 C40 H40A 109.1 . . ?
Cl1 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C18A C17 Mo2 72.1(16) . . ?
C18A C17 C21A 105.9(11) . . ?
C18A C17 C22A 129.4(13) . . ?
C21A C17 Mo2 70.1(9) . . ?
C21A C17 C22A 123.8(11) . . ?
C22A C17 Mo2 130.2(11) . . ?
C21B C17 Mo2 72.4(10) . . ?
C21B C17 C22B 128.4(11) . . ?
C21B C17 C18B 111.5(11) . . ?
C22B C17 Mo2 127.5(10) . . ?
C18B C17 Mo2 70.2(15) . . ?
C18B C17 C22B 120.0(12) . . ?
C17 C18A Mo2 73.7(14) . . ?
C17 C18A C19A 110.3(19) . . ?
C17 C18A C23A 123.7(16) . . ?
C19A C18A Mo2 71.6(14) . . ?
C19A C18A C23A 126(2) . . ?
C23A C18A Mo2 128(2) . . ?
C17 C21A Mo2 73.2(9) . . ?
C17 C21A C26A 126.9(14) . . ?
C20A C21A Mo2 70.8(11) . . ?
C20A C21A C17 108.3(14) . . ?
C20A C21A C26A 124.8(17) . . ?
C26A C21A Mo2 123.5(13) . . ?
C18A C19A Mo2 72.7(16) . . ?
C18A C19A C24A 126.0(19) . . ?
C20A C19A Mo2 70.1(10) . . ?
C20A C19A C18A 106.5(17) . . ?
C20A C19A C24A 127.3(16) . . ?
C24A C19A Mo2 126.5(12) . . ?
C17 C22A H22A 109.5 . . ?
C17 C22A H22B 109.5 . . ?
C17 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C20A Mo2 74.0(11) . . ?
C21A C20A C19A 108.8(14) . . ?
C21A C20A C25A 126.2(17) . . ?
C19A C20A Mo2 73.9(10) . . ?
C19A C20A C25A 124.5(16) . . ?
C25A C20A Mo2 124.0(11) . . ?
C21A C26A H26A 109.5 . . ?
C21A C26A H26B 109.5 . . ?
C21A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C20A C25A H25A 109.5 . . ?
C20A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C18A C23A H23A 109.5 . . ?
C18A C23A H23B 109.5 . . ?
C18A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19A C24A H24A 109.5 . . ?
C19A C24A H24B 109.5 . . ?
C19A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C20B C25B H25D 109.5 . . ?
C20B C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
C25B C20B Mo2 124.5(11) . . ?
C21B C20B Mo2 72.8(11) . . ?
C21B C20B C25B 128.7(16) . . ?
C21B C20B C19B 107.2(14) . . ?
C19B C20B Mo2 69.7(10) . . ?
C19B C20B C25B 124.0(15) . . ?
C17 C21B Mo2 74.2(9) . . ?
C17 C21B C20B 109.1(14) . . ?
C17 C21B C26B 127.6(14) . . ?
C20B C21B Mo2 72.9(11) . . ?
C20B C21B C26B 122.6(17) . . ?
C26B C21B Mo2 126.6(13) . . ?
C21B C26B H26D 109.5 . . ?
C21B C26B H26E 109.5 . . ?
C21B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C17 C22B H22D 109.5 . . ?
C17 C22B H22E 109.5 . . ?
C17 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C19B Mo2 74.5(10) . . ?
C20B C19B C18B 109.6(17) . . ?
C20B C19B C24B 128.8(16) . . ?
C18B C19B Mo2 73.0(16) . . ?
C18B C19B C24B 121.1(18) . . ?
C24B C19B Mo2 125.9(12) . . ?
C17 C18B Mo2 73.8(13) . . ?
C17 C18B C23B 126.6(15) . . ?
C19B C18B Mo2 70.4(14) . . ?
C19B C18B C17 102.4(18) . . ?
C19B C18B C23B 131(2) . . ?
C23B C18B Mo2 125(2) . . ?
C18B C23B H23D 109.5 . . ?
C18B C23B H23E 109.5 . . ?
C18B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

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
Mo2 C17 C18A C19A -63(2) . . . . ?
Mo2 C17 C18A C23A 125(3) . . . . ?
Mo2 C17 C21A C20A 62.6(14) . . . . ?
Mo2 C17 C21A C26A -120(2) . . . . ?
Mo2 C17 C21B C20B 65.0(14) . . . . ?
Mo2 C17 C21B C26B -124(2) . . . . ?
Mo2 C17 C18B C19B -65.1(18) . . . . ?
Mo2 C17 C18B C23B 122(3) . . . . ?
Mo2 C18A C19A C20A -62.3(14) . . . . ?
Mo2 C18A C19A C24A 123(2) . . . . ?
Mo2 C21A C20A C19A 66.3(13) . . . . ?
Mo2 C21A C20A C25A -120.8(18) . . . . ?
Mo2 C19A C20A C21A -66.4(14) . . . . ?
Mo2 C19A C20A C25A 120.6(16) . . . . ?
Mo2 C20B C21B C17 -65.9(13) . . . . ?
Mo2 C20B C21B C26B 122.9(19) . . . . ?
Mo2 C20B C19B C18B 65.2(19) . . . . ?
Mo2 C20B C19B C24B -124(2) . . . . ?
Mo2 C19B C18B C17 67.6(18) . . . . ?
Mo2 C19B C18B C23B -120(4) . . . . ?
Mo3 C33 C32 C37 -125.9(6) . . . . ?
Mo3 C33 C32 C31 61.3(4) . . . . ?
Mo3 C33 C34 C30 -64.9(5) . . . . ?
Mo3 C33 C34 C39 119.4(7) . . . . ?
Mo3 C32 C31 C30 62.6(4) . . . . ?
Mo3 C32 C31 C36 -124.5(6) . . . . ?
Mo3 C34 C30 C31 -66.0(4) . . . . ?
Mo3 C34 C30 C35 121.0(7) . . . . ?
Mo3 C30 C31 C32 -65.2(4) . . . . ?
Mo3 C30 C31 C36 121.9(6) . . . . ?
Mo1 C6 C7 C8 -62.1(4) . . . . ?
Mo1 C6 C7 C12 125.1(6) . . . . ?
Mo1 C6 C5 C4 64.1(4) . . . . ?
Mo1 C6 C5 C10 -122.1(7) . . . . ?
Mo1 C7 C8 C4 -63.8(4) . . . . ?
Mo1 C7 C8 C13 119.9(7) . . . . ?
Mo1 C4 C8 C7 65.2(4) . . . . ?
Mo1 C4 C8 C13 -118.4(6) . . . . ?
Mo1 C4 C5 C6 -64.7(4) . . . . ?
Mo1 C4 C5 C10 121.5(7) . . . . ?
C6 C7 C8 Mo1 62.1(4) . . . . ?
C6 C7 C8 C4 -1.7(7) . . . . ?
C6 C7 C8 C13 -178.0(6) . . . . ?
C7 C6 C5 Mo1 -65.0(4) . . . . ?
C7 C6 C5 C4 -0.9(7) . . . . ?
C7 C6 C5 C10 172.9(6) . . . . ?
C8 C4 C5 Mo1 64.6(4) . . . . ?
C8 C4 C5 C6 -0.1(7) . . . . ?
C8 C4 C5 C10 -173.9(6) . . . . ?
C5 C6 C7 Mo1 63.6(4) . . . . ?
C5 C6 C7 C8 1.6(6) . . . . ?
C5 C6 C7 C12 -171.3(6) . . . . ?
C5 C4 C8 Mo1 -64.1(4) . . . . ?
C5 C4 C8 C7 1.1(7) . . . . ?
C5 C4 C8 C13 177.5(6) . . . . ?
C11 C6 C7 Mo1 -125.4(6) . . . . ?
C11 C6 C7 C8 172.6(6) . . . . ?
C11 C6 C7 C12 -0.3(9) . . . . ?
C11 C6 C5 Mo1 124.1(6) . . . . ?
C11 C6 C5 C4 -171.8(6) . . . . ?
C11 C6 C5 C10 2.0(10) . . . . ?
C33 C32 C31 Mo3 -60.3(5) . . . . ?
C33 C32 C31 C30 2.3(7) . . . . ?
C33 C32 C31 C36 175.2(6) . . . . ?
C33 C34 C30 Mo3 65.2(5) . . . . ?
C33 C34 C30 C31 -0.8(7) . . . . ?
C33 C34 C30 C35 -173.7(6) . . . . ?
C12 C7 C8 Mo1 -125.1(6) . . . . ?
C12 C7 C8 C4 171.1(6) . . . . ?
C12 C7 C8 C13 -5.2(10) . . . . ?
C37 C32 C31 Mo3 126.7(6) . . . . ?
C37 C32 C31 C30 -170.7(6) . . . . ?
C37 C32 C31 C36 2.2(10) . . . . ?
C32 C33 C34 Mo3 67.1(5) . . . . ?
C32 C33 C34 C30 2.2(8) . . . . ?
C32 C33 C34 C39 -173.5(7) . . . . ?
C34 C33 C32 Mo3 -64.1(5) . . . . ?
C34 C33 C32 C37 170.0(6) . . . . ?
C34 C33 C32 C31 -2.8(8) . . . . ?
C34 C30 C31 Mo3 64.3(4) . . . . ?
C34 C30 C31 C32 -0.9(7) . . . . ?
C34 C30 C31 C36 -173.8(6) . . . . ?
C9 C4 C8 Mo1 120.9(7) . . . . ?
C9 C4 C8 C7 -173.9(6) . . . . ?
C9 C4 C8 C13 2.5(10) . . . . ?
C9 C4 C5 Mo1 -120.3(6) . . . . ?
C9 C4 C5 C6 175.0(6) . . . . ?
C9 C4 C5 C10 1.2(10) . . . . ?
C39 C34 C30 Mo3 -119.2(8) . . . . ?
C39 C34 C30 C31 174.8(7) . . . . ?
C39 C34 C30 C35 1.8(12) . . . . ?
C35 C30 C31 Mo3 -122.7(7) . . . . ?
C35 C30 C31 C32 172.0(6) . . . . ?
C35 C30 C31 C36 -0.9(11) . . . . ?
C38 C33 C32 Mo3 125.6(7) . . . . ?
C38 C33 C32 C37 -0.2(11) . . . . ?
C38 C33 C32 C31 -173.0(6) . . . . ?
C38 C33 C34 Mo3 -122.7(7) . . . . ?
C38 C33 C34 C30 172.4(7) . . . . ?
C38 C33 C34 C39 -3.3(12) . . . . ?
C17 C18A C19A Mo2 64(2) . . . . ?
C17 C18A C19A C20A 2(3) . . . . ?
C17 C18A C19A C24A -173(2) . . . . ?
C17 C21A C20A Mo2 -64.1(12) . . . . ?
C17 C21A C20A C19A 2(2) . . . . ?
C17 C21A C20A C25A 175.1(15) . . . . ?
C18A C17 C21A Mo2 -63.7(18) . . . . ?
C18A C17 C21A C20A -1(2) . . . . ?
C18A C17 C21A C26A 177(2) . . . . ?
C18A C19A C20A Mo2 64.0(19) . . . . ?
C18A C19A C20A C21A -2(3) . . . . ?
C18A C19A C20A C25A -175(2) . . . . ?
C21A C17 C18A Mo2 62.4(12) . . . . ?
C21A C17 C18A C19A 0(3) . . . . ?
C21A C17 C18A C23A -173(3) . . . . ?
C22A C17 C18A Mo2 -127.8(18) . . . . ?
C22A C17 C18A C19A 169.5(18) . . . . ?
C22A C17 C18A C23A -3(4) . . . . ?
C22A C17 C21A Mo2 125.8(14) . . . . ?
C22A C17 C21A C20A -171.7(16) . . . . ?
C22A C17 C21A C26A 6(3) . . . . ?
C26A C21A C20A Mo2 118.0(19) . . . . ?
C26A C21A C20A C19A -175.7(18) . . . . ?
C26A C21A C20A C25A -3(3) . . . . ?
C23A C18A C19A Mo2 -123(3) . . . . ?
C23A C18A C19A C20A 174(3) . . . . ?
C23A C18A C19A C24A -1(4) . . . . ?
C24A C19A C20A Mo2 -121.3(19) . . . . ?
C24A C19A C20A C21A 172.3(19) . . . . ?
C24A C19A C20A C25A -1(3) . . . . ?
C25B C20B C21B Mo2 -120.8(18) . . . . ?
C25B C20B C21B C17 173.3(15) . . . . ?
C25B C20B C21B C26B 2(3) . . . . ?
C25B C20B C19B Mo2 118.6(16) . . . . ?
C25B C20B C19B C18B -176(2) . . . . ?
C25B C20B C19B C24B -5(3) . . . . ?
C20B C19B C18B Mo2 -66.1(15) . . . . ?
C20B C19B C18B C17 1(3) . . . . ?
C20B C19B C18B C23B 174(3) . . . . ?
C21B C17 C18B Mo2 60.9(14) . . . . ?
C21B C17 C18B C19B -4(3) . . . . ?
C21B C17 C18B C23B -177(3) . . . . ?
C21B C20B C19B Mo2 -63.5(14) . . . . ?
C21B C20B C19B C18B 2(3) . . . . ?
C21B C20B C19B C24B 172.6(19) . . . . ?
C22B C17 C21B Mo2 124.3(15) . . . . ?
C22B C17 C21B C20B -170.6(16) . . . . ?
C22B C17 C21B C26B 0(3) . . . . ?
C22B C17 C18B Mo2 -122.6(13) . . . . ?
C22B C17 C18B C19B 172.3(17) . . . . ?
C22B C17 C18B C23B -1(4) . . . . ?
C19B C20B C21B Mo2 61.6(13) . . . . ?
C19B C20B C21B C17 -4(2) . . . . ?
C19B C20B C21B C26B -175.6(17) . . . . ?
C18B C17 C21B Mo2 -59.5(18) . . . . ?
C18B C17 C21B C20B 6(2) . . . . ?
C18B C17 C21B C26B 176(2) . . . . ?
C24B C19B C18B Mo2 122.1(18) . . . . ?
C24B C19B C18B C17 -170.3(18) . . . . ?
C24B C19B C18B C23B 2(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.550
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_heve389_op_abs
_database_code_depnum_ccdc_archive 'CCDC 2120099'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H116 Fe4 O8 Sb4'
_chemical_formula_sum            'C76 H116 Fe4 O8 Sb4'
_chemical_formula_weight         1868.08
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         '(C19 H29 Fe Sb O2)4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   27.8565(5)
_cell_length_b                   13.9634(3)
_cell_length_c                   20.9861(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8163.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18782
_cell_measurement_temperature    132(13)
_cell_measurement_theta_max      66.8760
_cell_measurement_theta_min      4.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.236
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 -1 0 0.0505
3 12 -4 0.0427
2 8 8 0.0388
-2 -8 -7 0.0332
3 -6 -8 0.0344
16 4 -3 0.0488
-2 -12 4 0.0486
-1 -2 9 0.0355
16 4 3 0.0460
1 13 1 0.0349
-17 1 2 0.0434
5 5 -8 0.0401
17 -2 -3 0.0437

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.073
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
-17.9996 -1.0002 -0.0000 0.3048 0.1720 -0.9350
2.9994 12.0003 -3.9999 0.7546 0.3474 0.5545
1.9996 7.9999 8.0001 -0.4045 0.9635 0.2108
-1.9996 -7.9999 -7.0001 0.3194 -0.8949 -0.2257
3.0002 -5.9998 -8.0001 0.3875 -0.9166 0.0983
15.9995 4.0003 -3.0000 0.1066 -0.1877 0.9649
-1.9994 -12.0003 3.9999 -0.7737 -0.3600 -0.5041
-0.9999 -2.0003 9.0001 -0.8252 0.5202 -0.2417
15.9995 4.0001 3.0001 -0.4039 0.2239 0.8756
0.9994 13.0001 1.0001 0.4067 0.7707 0.4080
-16.9997 0.9998 2.0000 0.1942 0.4066 -0.8571
4.9997 5.0003 -8.0000 0.7816 -0.3371 0.5142
16.9997 -1.9998 -3.0000 -0.1484 -0.5302 0.8434

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45225
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        66.875
_diffrn_reflns_theta_max         66.875
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  55.00   1.00   10.00    --   43.41 -92.00 178.00   30
  2  ω    109.00 152.00   1.00   30.00    --   86.50  32.00 113.00   43
  3  ω   -104.00 -53.00   1.00   30.00    --  -90.00  92.00 -69.00   51
  4  ω   -147.00-108.00   1.00   30.00    --  -90.00-159.00 -55.00   39
  5  ω     28.00  69.00   1.00   10.00    --   43.41 -57.00  60.00   41
  6  ω     29.00  98.00   1.00   10.00    --   43.41  57.00 -90.00   69
  7  ω   -157.00-119.00   1.00   30.00    --  -90.00-125.00   0.00   38
  8  ω   -130.00 -97.00   1.00   30.00    --  -90.00-125.00  90.00   33
  9  ω   -163.00-136.00   1.00   30.00    --  -90.00-125.00 150.00   27
 10  ω    -62.00 -35.00   1.00   30.00    --  -90.00  51.00 174.57   27
 11  ω    -79.00 -52.00   1.00   30.00    --  -90.00  30.00-180.00   27
 12  ω   -158.00-115.00   1.00   30.00    --  -90.00 -68.00 -65.33   43
 13  ω   -160.00-105.00   1.00   30.00    --  -90.00-125.00 120.00   55
 14  ω    -94.00 -62.00   1.00   30.00    --  -90.00 112.00-167.57   32
 15  ω   -128.00 -23.00   1.00   30.00    --  -90.00  15.00-120.00  105
 16  ω   -114.00 -64.00   1.00   30.00    --  -90.00 -66.00-132.83   50
 17  ω   -116.00 -91.00   1.00   30.00    --  -90.00  30.00-180.00   25
 18  ω   -159.00-125.00   1.00   30.00    --  -90.00 -59.00 -83.19   34
 19  ω   -163.00-138.00   1.00   30.00    --  -90.00-125.00  90.00   25
 20  ω   -149.00-122.00   1.00   30.00    --  -90.00 -94.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191196000
_diffrn_orient_matrix_UB_12      0.0393014000
_diffrn_orient_matrix_UB_13      -0.0850809000
_diffrn_orient_matrix_UB_21      -0.0126128000
_diffrn_orient_matrix_UB_22      0.0549716000
_diffrn_orient_matrix_UB_23      0.0686146000
_diffrn_orient_matrix_UB_31      0.0503538000
_diffrn_orient_matrix_UB_32      0.0286565000
_diffrn_orient_matrix_UB_33      -0.0148894000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    0.668
_reflns_Friedel_fraction_max     0.668
_reflns_number_gt                10566
_reflns_number_total             12117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         12117
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.015
_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)+(0.0890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.950(12)
 0.050(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C8A-C3 \\sim C8B-C3
 with sigma of 0.02
 C15A-C12 \\sim C15B-C12
 with sigma of 0.02
 C16B-C17B \\sim C17A-C16A \\sim C16B-C18B \\sim C18A-C16A \\sim C19-C16A
 with sigma of 0.02
 C16A-C6 \\sim C16B-C6
 with sigma of 0.02
 Fe1-C1A \\sim Fe1-C1B \\sim Fe1-C2B \\sim Fe1-C2A
 with sigma of 0.02
 C9A-C8A \\sim C11A-C8A \\sim C8B-C9B \\sim C11B-C8B \\sim C10A-C8A \\sim
C10B-C8B
 with sigma of 0.02
 O2B-C2A \\sim O2A-C2B \\sim O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C14 \\sim C12 \\sim C13 \\sim C15B \\sim C15A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.7A
C16B \\sim C18B \\sim C18A \\sim C16A \\sim C17A \\sim C17B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
O2B \\sim C2A \\sim C2B \\sim O2A \\sim O1A \\sim O1B \\sim C1B \\sim C1A \\sim
Fe1: within 2.2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
2.2A
C9B \\sim C9A \\sim C8A \\sim C8B \\sim C10A \\sim C10B \\sim C7 \\sim C11A
\\sim C11B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
5. Others
 Fixed Sof: O1A(0.42) O2B(0.58) C16A(0.55) H19A(0.55) H19B(0.55) H19C(0.55)
 H19D(0.45) H19E(0.45) H19F(0.45) C8A(0.63) C18A(0.55) H18A(0.55) H18B(0.55)
 H18C(0.55) C2A(0.42) C17A(0.55) H17A(0.55) H17B(0.55) H17C(0.55) C10A(0.63)
 H10A(0.63) H10B(0.63) H10C(0.63) C1A(0.42) C11A(0.63) H11A(0.63) H11B(0.63)
 H11C(0.63) C9A(0.63) H9AA(0.63) H9AB(0.63) H9AC(0.63) C1B(0.58) O1B(0.58)
 C2B(0.58) O2A(0.42) C9B(0.37) H9BA(0.37) H9BB(0.37) H9BC(0.37) C8B(0.37)
 C10B(0.37) H10D(0.37) H10E(0.37) H10F(0.37) C11B(0.37) H11D(0.37) H11E(0.37)
 H11F(0.37) C15A(0.58) H15A(0.58) H15B(0.58) H15C(0.58) C15B(0.42) H15D(0.42)
 H15E(0.42) H15F(0.42) C16B(0.45) C17B(0.45) H17D(0.45) H17E(0.45) H17F(0.45)
 C18B(0.45) H18D(0.45) H18E(0.45) H18F(0.45)
6.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C26(H26), C43(H43), C45(H45), C7(H7), C5(H5), C64(H64), C24(H24)
6.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C70(H70A,H70B,H70C), C49(H49A,H49B,H49C), C67(H67A,H67B,
 H67C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C57(H57A,H57B,H57C), C53(H53A,
 H53B,H53C), C68(H68A,H68B,H68C), C48(H48A,H48B,H48C), C72(H72A,H72B,H72C),
 C19(H19A,H19B,H19C), C19(H19D,H19E,H19F), C37(H37A,H37B,H37C), C52(H52A,H52B,
 H52C), C18A(H18A,H18B,H18C), C55(H55A,H55B,H55C), C76(H76A,H76B,H76C),
 C74(H74A,H74B,H74C), C47(H47A,H47B,H47C), C14(H14A,H14B,H14C), C29(H29A,H29B,
 H29C), C17A(H17A,H17B,H17C), C10A(H10A,H10B,H10C), C56(H56A,H56B,H56C),
 C30(H30A,H30B,H30C), C75(H75A,H75B,H75C), C32(H32A,H32B,H32C), C13(H13A,H13B,
 H13C), C66(H66A,H66B,H66C), C34(H34A,H34B,H34C), C11A(H11A,H11B,H11C),
 C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C9A(H9AA,H9AB,
 H9AC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F),
 C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C17B(H17D,H17E,H17F), C18B(H18D,
 H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb2 Sb 0.19390(2) 0.51236(5) 0.47581(3) 0.02134(18) Uani 1 1 d . . . . .
Sb1 Sb 0.20893(2) 0.70437(5) 0.51928(4) 0.02080(17) Uani 1 1 d . . . . .
Sb4 Sb 0.30619(2) 0.67102(5) 0.48168(3) 0.02181(18) Uani 1 1 d . . . . .
Sb3 Sb 0.28964(2) 0.47701(5) 0.51830(4) 0.02232(18) Uani 1 1 d . . . . .
Fe2 Fe 0.13370(6) 0.43873(14) 0.56092(9) 0.0249(4) Uani 1 1 d . . . . .
Fe1 Fe 0.17756(6) 0.82487(14) 0.43106(9) 0.0238(4) Uani 1 1 d D U . . .
Fe4 Fe 0.36366(6) 0.74081(14) 0.57050(9) 0.0235(4) Uani 1 1 d . . . . .
Fe3 Fe 0.32548(6) 0.37308(14) 0.42433(10) 0.0262(4) Uani 1 1 d . . . . .
O8 O 0.3082(4) 0.6275(9) 0.6601(5) 0.047(3) Uani 1 1 d . . . . .
O6 O 0.2406(4) 0.2535(9) 0.4252(7) 0.066(4) Uani 1 1 d . . . . .
O4 O 0.1842(5) 0.5547(9) 0.6550(5) 0.055(3) Uani 1 1 d . . . . .
O5 O 0.2799(4) 0.5078(9) 0.3367(5) 0.050(3) Uani 1 1 d . . . . .
O7 O 0.4316(3) 0.5918(8) 0.5352(6) 0.054(3) Uani 1 1 d . . . . .
C61 C 0.3519(4) 0.8725(9) 0.6196(5) 0.023(2) Uani 1 1 d . . . . .
C22 C 0.1022(4) 0.3320(9) 0.6191(6) 0.025(3) Uani 1 1 d . . . . .
O3 O 0.0658(3) 0.5907(7) 0.5309(6) 0.046(3) Uani 1 1 d . . . . .
C62 C 0.3436(4) 0.8844(9) 0.5528(7) 0.030(3) Uani 1 1 d . . . . .
H62 H 0.313940 0.902479 0.534018 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0753(4) 0.3453(9) 0.5619(6) 0.025(2) Uani 1 1 d . . . . .
H26 H 0.042953 0.366630 0.560432 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3690(4) 0.2497(11) 0.4307(6) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.356825 0.187642 0.439867 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3935(4) 0.3849(11) 0.3770(6) 0.031(3) Uani 1 1 d . . . . .
C44 C 0.3855(4) 0.3141(9) 0.4774(6) 0.028(3) Uani 1 1 d . . . . .
O1A O 0.2545(9) 0.956(2) 0.4591(14) 0.038(5) Uani 0.42 1 d D U P A 1
C60 C 0.4013(4) 0.8422(9) 0.6272(6) 0.025(3) Uani 1 1 d . . . . .
C45 C 0.3988(4) 0.3978(10) 0.4454(6) 0.030(3) Uani 1 1 d . . . . .
H45 H 0.409683 0.454792 0.465425 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1044(4) 0.7883(10) 0.4446(6) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.094102 0.730927 0.464675 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1301(4) 0.9403(10) 0.4293(6) 0.030(3) Uani 1 1 d . . . . .
H5 H 0.140102 1.004059 0.437969 0.036 Uiso 1 1 calc R U . . .
O2B O 0.2322(7) 0.7079(16) 0.3388(10) 0.042(4) Uani 0.58 1 d . U P B 2
C6 C 0.1131(4) 0.8749(8) 0.4759(6) 0.026(2) Uani 1 1 d D . . . .
C63 C 0.3869(4) 0.8649(9) 0.5184(7) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.1300(4) 0.8964(11) 0.3667(6) 0.032(3) Uani 1 1 d . . . . .
C33 C 0.1765(6) 0.1747(12) 0.6795(9) 0.047(4) Uani 1 1 d . . . . .
H33A H 0.153085 0.198806 0.710384 0.071 Uiso 1 1 calc R U . . .
H33B H 0.204515 0.149264 0.702133 0.071 Uiso 1 1 calc R U . . .
H33C H 0.161870 0.123775 0.653932 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1135(4) 0.7987(12) 0.3769(6) 0.036(3) Uani 1 1 d D . . . .
C23 C 0.1495(4) 0.2974(10) 0.6000(7) 0.035(3) Uani 1 1 d . . . . .
C25 C 0.1033(4) 0.3225(9) 0.5076(6) 0.030(3) Uani 1 1 d . . . . .
C64 C 0.4211(5) 0.8360(10) 0.5650(6) 0.033(3) Uani 1 1 d . . . . .
H64 H 0.452800 0.815244 0.555684 0.039 Uiso 1 1 calc R U . . .
C42 C 0.3725(5) 0.2891(10) 0.3669(6) 0.028(3) Uani 1 1 d . . . . .
C16A C 0.1028(12) 0.9027(18) 0.5451(10) 0.029(4) Uani 0.55 1 d D U P C 1
C46 C 0.4150(5) 0.4583(11) 0.3316(7) 0.035(3) Uani 1 1 d . . . . .
C59 C 0.3301(5) 0.6724(10) 0.6240(7) 0.036(3) Uani 1 1 d . . . . .
C69 C 0.3138(4) 0.9048(9) 0.6677(7) 0.028(3) Uani 1 1 d . . . . .
C70 C 0.3215(6) 1.0143(12) 0.6764(10) 0.053(4) Uani 1 1 d . . . . .
H70A H 0.296158 1.040324 0.703785 0.079 Uiso 1 1 calc R U . . .
H70B H 0.320309 1.045892 0.634693 0.079 Uiso 1 1 calc R U . . .
H70C H 0.352853 1.025849 0.696104 0.079 Uiso 1 1 calc R U . . .
C49 C 0.3920(6) 0.4691(13) 0.2639(8) 0.050(4) Uani 1 1 d . . . . .
H49A H 0.359607 0.495604 0.267974 0.075 Uiso 1 1 calc R U . . .
H49B H 0.390363 0.406185 0.243303 0.075 Uiso 1 1 calc R U . . .
H49C H 0.411765 0.512244 0.237986 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1494(5) 0.2966(9) 0.5306(7) 0.033(3) Uani 1 1 d . . . . .
H24 H 0.176241 0.281013 0.504663 0.040 Uiso 1 1 calc R U . . .
C58 C 0.4020(5) 0.6494(10) 0.5494(7) 0.036(3) Uani 1 1 d . . . . .
C31 C 0.1922(5) 0.2560(14) 0.6359(9) 0.053(5) Uani 1 1 d . . . . .
C67 C 0.4175(5) 0.7357(11) 0.7251(7) 0.036(3) Uani 1 1 d . . . . .
H67A H 0.435425 0.733391 0.765294 0.054 Uiso 1 1 calc R U . . .
H67B H 0.423266 0.676743 0.700998 0.054 Uiso 1 1 calc R U . . .
H67C H 0.383163 0.741954 0.734146 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3402(7) 0.1331(12) 0.3278(8) 0.054(4) Uani 1 1 d . . . . .
H51A H 0.364491 0.098772 0.352742 0.081 Uiso 1 1 calc R U . . .
H51B H 0.332221 0.095824 0.289683 0.081 Uiso 1 1 calc R U . . .
H51C H 0.311273 0.141916 0.353725 0.081 Uiso 1 1 calc R U . . .
C71 C 0.3126(4) 0.8584(12) 0.7333(7) 0.038(3) Uani 1 1 d . . . . .
H71A H 0.342719 0.872062 0.755691 0.057 Uiso 1 1 calc R U . . .
H71B H 0.308800 0.789015 0.728585 0.057 Uiso 1 1 calc R U . . .
H71C H 0.285618 0.884294 0.757729 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3948(5) 0.2895(12) 0.5472(6) 0.039(4) Uani 1 1 d . . . . .
C35 C 0.0840(5) 0.3113(10) 0.4407(7) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.0946(5) 0.5306(11) 0.5424(7) 0.040(3) Uani 1 1 d . . . . .
C57 C 0.3523(5) 0.2397(12) 0.5779(8) 0.044(4) Uani 1 1 d . . . . .
H57A H 0.357833 0.233564 0.623829 0.066 Uiso 1 1 calc R U . . .
H57B H 0.348362 0.175858 0.559154 0.066 Uiso 1 1 calc R U . . .
H57C H 0.323117 0.277382 0.570521 0.066 Uiso 1 1 calc R U . . .
C50 C 0.3601(5) 0.2317(11) 0.3079(7) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.1646(5) 0.5075(11) 0.6176(7) 0.038(3) Uani 1 1 d . . . . .
C53 C 0.3206(5) 0.2738(13) 0.2653(7) 0.044(4) Uani 1 1 d . . . . .
H53A H 0.290253 0.275587 0.288938 0.067 Uiso 1 1 calc R U . . .
H53B H 0.316779 0.233874 0.227253 0.067 Uiso 1 1 calc R U . . .
H53C H 0.329500 0.338964 0.252566 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4377(5) 0.9136(12) 0.7261(7) 0.042(4) Uani 1 1 d . . . . .
H68A H 0.407790 0.921384 0.750218 0.064 Uiso 1 1 calc R U . . .
H68B H 0.442445 0.969362 0.698449 0.064 Uiso 1 1 calc R U . . .
H68C H 0.464701 0.908098 0.755726 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1440(5) 0.9565(12) 0.3084(7) 0.044(3) Uani 1 1 d D U . . .
C65 C 0.4346(4) 0.8231(10) 0.6853(6) 0.028(3) Uani 1 1 d . . . . .
C39 C 0.2973(5) 0.4573(13) 0.3730(7) 0.039(4) Uani 1 1 d . . . . .
C48 C 0.4135(5) 0.5604(12) 0.3612(8) 0.047(4) Uani 1 1 d . . . . .
H48A H 0.427617 0.606350 0.331377 0.071 Uiso 1 1 calc R U . . .
H48B H 0.431787 0.560780 0.401128 0.071 Uiso 1 1 calc R U . . .
H48C H 0.380099 0.578233 0.369936 0.071 Uiso 1 1 calc R U . . .
C72 C 0.2624(5) 0.8945(12) 0.6402(8) 0.042(4) Uani 1 1 d . . . . .
H72A H 0.238866 0.907487 0.673808 0.063 Uiso 1 1 calc R U . . .
H72B H 0.257906 0.829280 0.624123 0.063 Uiso 1 1 calc R U . . .
H72C H 0.258031 0.940352 0.605325 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0897(6) 0.8129(11) 0.5842(7) 0.045(4) Uani 1 1 d D . . . .
H19A H 0.114007 0.763219 0.577130 0.067 Uiso 0.55 1 calc R U P C 1
H19B H 0.058254 0.789105 0.570677 0.067 Uiso 0.55 1 calc R U P C 1
H19C H 0.088679 0.829345 0.629561 0.067 Uiso 0.55 1 calc R U P C 1
H19D H 0.079953 0.832290 0.627144 0.067 Uiso 0.45 1 calc R U P C 2
H19E H 0.120031 0.777388 0.586515 0.067 Uiso 0.45 1 calc R U P C 2
H19F H 0.064884 0.772021 0.565444 0.067 Uiso 0.45 1 calc R U P C 2
C73 C 0.3988(5) 0.8832(11) 0.4496(7) 0.039(3) Uani 1 1 d . . . . .
C8A C 0.0955(8) 0.7255(16) 0.3290(11) 0.043(6) Uani 0.63 1 d D U P D 1
C37 C 0.0633(5) 0.2081(10) 0.4373(7) 0.039(3) Uani 1 1 d . . . . .
H37A H 0.088157 0.162171 0.449811 0.058 Uiso 1 1 calc R U . . .
H37B H 0.052835 0.194481 0.393645 0.058 Uiso 1 1 calc R U . . .
H37C H 0.035863 0.202638 0.466295 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4053(6) 0.2100(12) 0.2689(7) 0.044(4) Uani 1 1 d . . . . .
H52A H 0.420010 0.270294 0.255093 0.067 Uiso 1 1 calc R U . . .
H52B H 0.396633 0.171800 0.231483 0.067 Uiso 1 1 calc R U . . .
H52C H 0.428110 0.174217 0.295254 0.067 Uiso 1 1 calc R U . . .
C18A C 0.1466(11) 0.945(2) 0.5802(17) 0.037(6) Uani 0.55 1 d D U P C 1
H18A H 0.137700 0.960157 0.624212 0.056 Uiso 0.55 1 calc R U P C 1
H18B H 0.157022 1.003543 0.558456 0.056 Uiso 0.55 1 calc R U P C 1
H18C H 0.172778 0.898222 0.580065 0.056 Uiso 0.55 1 calc R U P C 1
C55 C 0.4080(5) 0.3788(12) 0.5863(7) 0.040(3) Uani 1 1 d . . . . .
H55A H 0.380986 0.423743 0.586070 0.060 Uiso 1 1 calc R U . . .
H55B H 0.436240 0.409657 0.567418 0.060 Uiso 1 1 calc R U . . .
H55C H 0.415226 0.359978 0.630223 0.060 Uiso 1 1 calc R U . . .
C76 C 0.4309(6) 0.9714(12) 0.4445(8) 0.048(4) Uani 1 1 d . . . . .
H76A H 0.436509 0.986364 0.399468 0.072 Uiso 1 1 calc R U . . .
H76B H 0.461694 0.958529 0.465456 0.072 Uiso 1 1 calc R U . . .
H76C H 0.415216 1.025893 0.465229 0.072 Uiso 1 1 calc R U . . .
C74 C 0.3523(6) 0.9043(13) 0.4114(7) 0.049(4) Uani 1 1 d . . . . .
H74A H 0.334956 0.957362 0.431401 0.073 Uiso 1 1 calc R U . . .
H74B H 0.331914 0.847080 0.411041 0.073 Uiso 1 1 calc R U . . .
H74C H 0.360718 0.921618 0.367525 0.073 Uiso 1 1 calc R U . . .
C47 C 0.4678(6) 0.4320(15) 0.3222(9) 0.061(5) Uani 1 1 d . . . . .
H47A H 0.470104 0.372921 0.297151 0.091 Uiso 1 1 calc R U . . .
H47B H 0.483017 0.422296 0.363800 0.091 Uiso 1 1 calc R U . . .
H47C H 0.484239 0.483949 0.299538 0.091 Uiso 1 1 calc R U . . .
C14 C 0.1657(8) 1.0568(16) 0.3278(10) 0.071(5) Uani 1 1 d . U . . .
H14A H 0.168124 1.097617 0.289963 0.107 Uiso 1 1 calc R U . . .
H14B H 0.197653 1.047672 0.346306 0.107 Uiso 1 1 calc R U . . .
H14C H 0.144674 1.087495 0.359251 0.107 Uiso 1 1 calc R U . . .
C29 C 0.0366(6) 0.4162(13) 0.6796(7) 0.052(4) Uani 1 1 d . . . . .
H29A H 0.024480 0.429610 0.722481 0.078 Uiso 1 1 calc R U . . .
H29B H 0.010631 0.390507 0.653197 0.078 Uiso 1 1 calc R U . . .
H29C H 0.048785 0.475486 0.660493 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2748(5) 0.3030(11) 0.4280(8) 0.046(4) Uani 1 1 d . . . . .
C2A C 0.2207(12) 0.778(3) 0.3800(19) 0.034(4) Uani 0.42 1 d D U P E 1
C17A C 0.0592(12) 0.971(2) 0.5441(18) 0.037(6) Uani 0.55 1 d D U P C 1
H17A H 0.033592 0.942729 0.518070 0.056 Uiso 0.55 1 calc R U P C 1
H17B H 0.068740 1.032601 0.525984 0.056 Uiso 0.55 1 calc R U P C 1
H17C H 0.047449 0.980387 0.587704 0.056 Uiso 0.55 1 calc R U P C 1
C10A C 0.1013(12) 0.6244(19) 0.3579(15) 0.053(7) Uani 0.63 1 d D U P D 1
H10A H 0.135376 0.611215 0.365162 0.079 Uiso 0.63 1 calc R U P D 1
H10B H 0.088144 0.576750 0.328303 0.079 Uiso 0.63 1 calc R U P D 1
H10C H 0.083914 0.620975 0.398429 0.079 Uiso 0.63 1 calc R U P D 1
C56 C 0.4390(6) 0.2235(13) 0.5471(8) 0.048(4) Uani 1 1 d . . . . .
H56A H 0.449589 0.212520 0.590965 0.072 Uiso 1 1 calc R U . . .
H56B H 0.464908 0.253652 0.522754 0.072 Uiso 1 1 calc R U . . .
H56C H 0.430501 0.162129 0.527334 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1110(7) 0.3712(15) 0.7382(8) 0.063(5) Uani 1 1 d . . . . .
H30A H 0.125581 0.433546 0.729183 0.094 Uiso 1 1 calc R U . . .
H30B H 0.136163 0.322541 0.741936 0.094 Uiso 1 1 calc R U . . .
H30C H 0.092947 0.374733 0.778248 0.094 Uiso 1 1 calc R U . . .
C75 C 0.4242(6) 0.7985(13) 0.4193(8) 0.051(4) Uani 1 1 d . . . . .
H75A H 0.426622 0.808509 0.373231 0.076 Uiso 1 1 calc R U . . .
H75B H 0.405963 0.739820 0.427768 0.076 Uiso 1 1 calc R U . . .
H75C H 0.456501 0.792335 0.437467 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2278(6) 0.2113(15) 0.5871(10) 0.065(5) Uani 1 1 d . . . . .
H32A H 0.210158 0.169772 0.557609 0.097 Uiso 1 1 calc R U . . .
H32B H 0.252014 0.173476 0.609784 0.097 Uiso 1 1 calc R U . . .
H32C H 0.243680 0.262488 0.563039 0.097 Uiso 1 1 calc R U . . .
C27 C 0.0766(5) 0.3440(11) 0.6835(7) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.0988(7) 0.9804(14) 0.2712(9) 0.059(5) Uani 1 1 d . U . . .
H13A H 0.079930 1.027860 0.294840 0.089 Uiso 1 1 calc R U . . .
H13B H 0.079677 0.922170 0.265349 0.089 Uiso 1 1 calc R U . . .
H13C H 0.107599 1.006625 0.229521 0.089 Uiso 1 1 calc R U . . .
C1A C 0.2247(12) 0.902(3) 0.4467(19) 0.032(4) Uani 0.42 1 d D U P A 1
C66 C 0.4854(5) 0.7978(16) 0.6631(8) 0.056(5) Uani 1 1 d . . . . .
H66A H 0.507540 0.801770 0.699287 0.084 Uiso 1 1 calc R U . . .
H66B H 0.495469 0.842948 0.629950 0.084 Uiso 1 1 calc R U . . .
H66C H 0.485620 0.732608 0.645894 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2221(7) 0.3278(16) 0.6707(11) 0.075(7) Uani 1 1 d . . . . .
H34A H 0.234096 0.375765 0.640474 0.113 Uiso 1 1 calc R U . . .
H34B H 0.249300 0.295452 0.690994 0.113 Uiso 1 1 calc R U . . .
H34C H 0.202546 0.359444 0.703270 0.113 Uiso 1 1 calc R U . . .
C11A C 0.1182(10) 0.7214(19) 0.2622(11) 0.048(6) Uani 0.63 1 d D U P D 1
H11A H 0.118065 0.785529 0.243226 0.072 Uiso 0.63 1 calc R U P D 1
H11B H 0.099714 0.677600 0.235177 0.072 Uiso 0.63 1 calc R U P D 1
H11C H 0.151367 0.698382 0.265559 0.072 Uiso 0.63 1 calc R U P D 1
C28 C 0.0544(6) 0.2447(12) 0.6994(9) 0.053(4) Uani 1 1 d . . . . .
H28A H 0.041333 0.245696 0.742723 0.080 Uiso 1 1 calc R U . . .
H28B H 0.079267 0.195207 0.696341 0.080 Uiso 1 1 calc R U . . .
H28C H 0.028622 0.230486 0.669048 0.080 Uiso 1 1 calc R U . . .
C38 C 0.1223(6) 0.3197(18) 0.3899(8) 0.070(6) Uani 1 1 d . . . . .
H38A H 0.134531 0.385502 0.388883 0.105 Uiso 1 1 calc R U . . .
H38B H 0.108484 0.303578 0.348281 0.105 Uiso 1 1 calc R U . . .
H38C H 0.148621 0.275557 0.399556 0.105 Uiso 1 1 calc R U . . .
C36 C 0.0431(7) 0.3824(12) 0.4269(9) 0.064(5) Uani 1 1 d . . . . .
H36A H 0.018422 0.376596 0.459962 0.097 Uiso 1 1 calc R U . . .
H36B H 0.029013 0.368193 0.385221 0.097 Uiso 1 1 calc R U . . .
H36C H 0.055892 0.447829 0.426870 0.097 Uiso 1 1 calc R U . . .
C9A C 0.0420(8) 0.750(2) 0.3206(17) 0.060(8) Uani 0.63 1 d D U P D 1
H9AA H 0.025506 0.744229 0.361626 0.091 Uiso 0.63 1 calc R U P D 1
H9AB H 0.027515 0.705987 0.289789 0.091 Uiso 0.63 1 calc R U P D 1
H9AC H 0.038908 0.816001 0.304898 0.091 Uiso 0.63 1 calc R U P D 1
C1B C 0.2186(9) 0.906(2) 0.4637(12) 0.032(4) Uani 0.58 1 d D U P E 2
O1B O 0.2443(6) 0.9679(15) 0.4805(10) 0.037(4) Uani 0.58 1 d D U P E 2
C2B C 0.2101(9) 0.754(2) 0.3776(14) 0.036(4) Uani 0.58 1 d D U P B 2
O2A O 0.2483(9) 0.752(2) 0.3452(12) 0.038(4) Uani 0.42 1 d . U P E 1
C9B C 0.0657(19) 0.737(4) 0.287(3) 0.060(10) Uani 0.37 1 d D U P D 2
H9BA H 0.046034 0.790079 0.302816 0.090 Uiso 0.37 1 calc R U P D 2
H9BB H 0.045024 0.682045 0.277394 0.090 Uiso 0.37 1 calc R U P D 2
H9BC H 0.082563 0.756933 0.248249 0.090 Uiso 0.37 1 calc R U P D 2
C8B C 0.1028(13) 0.708(2) 0.3385(18) 0.047(9) Uani 0.37 1 d D U P D 2
C10B C 0.0787(15) 0.625(3) 0.375(2) 0.043(11) Uani 0.37 1 d D U P D 2
H10D H 0.099558 0.605139 0.410708 0.065 Uiso 0.37 1 calc R U P D 2
H10E H 0.073645 0.570641 0.346636 0.065 Uiso 0.37 1 calc R U P D 2
H10F H 0.047748 0.646337 0.392427 0.065 Uiso 0.37 1 calc R U P D 2
C11B C 0.1448(14) 0.656(4) 0.3048(18) 0.049(10) Uani 0.37 1 d D U P D 2
H11D H 0.140977 0.660965 0.258546 0.073 Uiso 0.37 1 calc R U P D 2
H11E H 0.144674 0.587997 0.317145 0.073 Uiso 0.37 1 calc R U P D 2
H11F H 0.175310 0.684947 0.317567 0.073 Uiso 0.37 1 calc R U P D 2
C15A C 0.1891(10) 0.918(3) 0.2706(14) 0.048(7) Uani 0.58 1 d D U P F 1
H15A H 0.193869 0.956890 0.232191 0.071 Uiso 0.58 1 calc R U P F 1
H15B H 0.183696 0.851189 0.258393 0.071 Uiso 0.58 1 calc R U P F 1
H15C H 0.217676 0.922297 0.297664 0.071 Uiso 0.58 1 calc R U P F 1
C15B C 0.1664(16) 0.893(3) 0.2528(16) 0.051(8) Uani 0.42 1 d D U P F 2
H15D H 0.160628 0.924267 0.211704 0.077 Uiso 0.42 1 calc R U P F 2
H15E H 0.151204 0.829656 0.252885 0.077 Uiso 0.42 1 calc R U P F 2
H15F H 0.200988 0.885952 0.259612 0.077 Uiso 0.42 1 calc R U P F 2
C16B C 0.0965(15) 0.901(3) 0.5433(12) 0.029(5) Uani 0.45 1 d D U P C 2
C17B C 0.0458(13) 0.945(3) 0.534(2) 0.035(7) Uani 0.45 1 d D U P C 2
H17D H 0.022600 0.893391 0.526143 0.053 Uiso 0.45 1 calc R U P C 2
H17E H 0.046162 0.989187 0.498318 0.053 Uiso 0.45 1 calc R U P C 2
H17F H 0.036570 0.979153 0.573208 0.053 Uiso 0.45 1 calc R U P C 2
C18B C 0.1313(13) 0.974(3) 0.573(2) 0.040(7) Uani 0.45 1 d D U P C 2
H18D H 0.114947 1.008576 0.607173 0.060 Uiso 0.45 1 calc R U P C 2
H18E H 0.141970 1.018881 0.540229 0.060 Uiso 0.45 1 calc R U P C 2
H18F H 0.159145 0.939787 0.590487 0.060 Uiso 0.45 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sb2 Sb1 2.8628(11) . ?
Sb2 Sb3 2.8552(10) . ?
Sb2 Fe2 2.6570(19) . ?
Sb1 Sb4 2.8602(9) . ?
Sb1 Fe1 2.6501(19) . ?
Sb4 Sb3 2.8535(11) . ?
Sb4 Fe4 2.6433(19) . ?
Sb3 Fe3 2.644(2) . ?
Fe2 C22 2.117(12) . ?
Fe2 C26 2.085(12) . ?
Fe2 C23 2.182(14) . ?
Fe2 C25 2.145(13) . ?
Fe2 C24 2.130(13) . ?
Fe2 C20 1.726(16) . ?
Fe2 C21 1.754(15) . ?
Fe1 C7 2.119(12) . ?
Fe1 C5 2.086(13) . ?
Fe1 C6 2.144(11) . ?
Fe1 C4 2.140(12) . ?
Fe1 C3 2.147(13) . ?
Fe1 C2A 1.74(2) . ?
Fe1 C1A 1.73(2) . ?
Fe1 C1B 1.747(17) . ?
Fe1 C2B 1.751(18) . ?
Fe4 C61 2.134(13) . ?
Fe4 C62 2.114(13) . ?
Fe4 C60 2.126(12) . ?
Fe4 C63 2.149(13) . ?
Fe4 C64 2.082(13) . ?
Fe4 C59 1.746(14) . ?
Fe4 C58 1.723(15) . ?
Fe3 C43 2.110(13) . ?
Fe3 C41 2.147(11) . ?
Fe3 C44 2.171(12) . ?
Fe3 C45 2.118(12) . ?
Fe3 C42 2.133(12) . ?
Fe3 C39 1.778(16) . ?
Fe3 C40 1.718(15) . ?
O8 C59 1.157(17) . ?
O6 C40 1.179(18) . ?
O4 C21 1.162(18) . ?
O5 C39 1.144(18) . ?
O7 C58 1.189(17) . ?
C61 C62 1.432(18) . ?
C61 C60 1.448(17) . ?
C61 C69 1.532(17) . ?
C22 C26 1.425(17) . ?
C22 C23 1.461(18) . ?
C22 C27 1.537(19) . ?
O3 C20 1.187(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.430(18) . ?
C26 H26 0.9500 . ?
C26 C25 1.417(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(19) . ?
C43 C42 1.451(17) . ?
C41 C45 1.454(19) . ?
C41 C42 1.47(2) . ?
C41 C46 1.522(18) . ?
C44 C45 1.398(18) . ?
C44 C54 1.528(18) . ?
O1A C1A 1.16(2) . ?
C60 C64 1.421(18) . ?
C60 C65 1.556(17) . ?
C45 H45 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.398(18) . ?
C7 C3 1.450(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(17) . ?
C5 C4 1.451(19) . ?
O2B C2B 1.21(3) . ?
C6 C16A 1.53(2) . ?
C6 C16B 1.53(2) . ?
C63 C64 1.423(19) . ?
C63 C73 1.50(2) . ?
C4 C3 1.46(2) . ?
C4 C12 1.533(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.52(2) . ?
C3 C8A 1.52(2) . ?
C3 C8B 1.53(3) . ?
C23 C24 1.46(2) . ?
C23 C31 1.523(19) . ?
C25 C24 1.419(19) . ?
C25 C35 1.513(19) . ?
C64 H64 0.9500 . ?
C42 C50 1.52(2) . ?
C16A C19 1.54(2) . ?
C16A C18A 1.54(2) . ?
C16A C17A 1.543(19) . ?
C46 C49 1.57(2) . ?
C46 C48 1.56(2) . ?
C46 C47 1.53(2) . ?
C69 C70 1.55(2) . ?
C69 C71 1.52(2) . ?
C69 C72 1.550(18) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C24 H24 0.9500 . ?
C31 C32 1.56(3) . ?
C31 C34 1.49(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C65 1.553(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.54(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C54 C57 1.52(2) . ?
C54 C55 1.54(2) . ?
C54 C56 1.537(19) . ?
C35 C37 1.553(18) . ?
C35 C38 1.51(2) . ?
C35 C36 1.54(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C50 C53 1.534(19) . ?
C50 C52 1.531(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C65 1.528(19) . ?
C12 C14 1.58(3) . ?
C12 C13 1.52(2) . ?
C12 C15A 1.58(2) . ?
C12 C15B 1.59(3) . ?
C65 C66 1.531(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 C16B 1.51(5) . ?
C73 C76 1.526(19) . ?
C73 C74 1.55(2) . ?
C73 C75 1.52(2) . ?
C8A C10A 1.54(2) . ?
C8A C11A 1.54(2) . ?
C8A C9A 1.54(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.50(2) . ?
C2A O2A 1.12(3) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C27 1.54(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 C28 1.55(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C1B O1B 1.18(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9B C8B 1.55(2) . ?
C8B C10B 1.55(2) . ?
C8B C11B 1.55(2) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.55(2) . ?
C16B C18B 1.54(2) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?

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
Sb3 Sb2 Sb1 85.74(3) . . ?
Fe2 Sb2 Sb1 103.91(5) . . ?
Fe2 Sb2 Sb3 108.22(5) . . ?
Sb4 Sb1 Sb2 84.15(3) . . ?
Fe1 Sb1 Sb2 108.89(5) . . ?
Fe1 Sb1 Sb4 102.89(5) . . ?
Sb3 Sb4 Sb1 85.82(3) . . ?
Fe4 Sb4 Sb1 108.61(5) . . ?
Fe4 Sb4 Sb3 104.95(5) . . ?
Sb4 Sb3 Sb2 84.42(3) . . ?
Fe3 Sb3 Sb2 102.39(5) . . ?
Fe3 Sb3 Sb4 105.02(5) . . ?
C22 Fe2 Sb2 157.2(4) . . ?
C22 Fe2 C23 39.7(5) . . ?
C22 Fe2 C25 66.7(5) . . ?
C22 Fe2 C24 66.5(5) . . ?
C26 Fe2 Sb2 137.8(3) . . ?
C26 Fe2 C22 39.6(5) . . ?
C26 Fe2 C23 65.7(5) . . ?
C26 Fe2 C25 39.1(5) . . ?
C26 Fe2 C24 65.2(5) . . ?
C23 Fe2 Sb2 118.4(4) . . ?
C25 Fe2 Sb2 101.0(3) . . ?
C25 Fe2 C23 65.9(5) . . ?
C24 Fe2 Sb2 91.7(3) . . ?
C24 Fe2 C23 39.4(5) . . ?
C24 Fe2 C25 38.8(5) . . ?
C20 Fe2 Sb2 87.6(4) . . ?
C20 Fe2 C22 113.0(5) . . ?
C20 Fe2 C26 88.6(6) . . ?
C20 Fe2 C23 152.1(6) . . ?
C20 Fe2 C25 101.3(6) . . ?
C20 Fe2 C24 139.0(7) . . ?
C20 Fe2 C21 93.2(7) . . ?
C21 Fe2 Sb2 86.2(4) . . ?
C21 Fe2 C22 101.4(5) . . ?
C21 Fe2 C26 135.9(5) . . ?
C21 Fe2 C23 98.1(6) . . ?
C21 Fe2 C25 164.0(6) . . ?
C21 Fe2 C24 127.7(7) . . ?
C7 Fe1 Sb1 94.0(4) . . ?
C7 Fe1 C6 38.3(5) . . ?
C7 Fe1 C4 66.5(5) . . ?
C7 Fe1 C3 39.7(5) . . ?
C5 Fe1 Sb1 135.4(4) . . ?
C5 Fe1 C7 65.1(5) . . ?
C5 Fe1 C6 39.2(5) . . ?
C5 Fe1 C4 40.1(5) . . ?
C5 Fe1 C3 66.1(6) . . ?
C6 Fe1 Sb1 100.1(4) . . ?
C6 Fe1 C3 65.9(5) . . ?
C4 Fe1 Sb1 160.3(4) . . ?
C4 Fe1 C6 66.9(5) . . ?
C4 Fe1 C3 39.7(6) . . ?
C3 Fe1 Sb1 122.4(4) . . ?
C2A Fe1 Sb1 87.8(16) . . ?
C2A Fe1 C7 130.9(14) . . ?
C2A Fe1 C5 136.1(16) . . ?
C2A Fe1 C6 166.5(15) . . ?
C2A Fe1 C4 102.5(16) . . ?
C2A Fe1 C3 100.6(15) . . ?
C1A Fe1 Sb1 90.6(16) . . ?
C1A Fe1 C7 148.8(15) . . ?
C1A Fe1 C5 90.3(17) . . ?
C1A Fe1 C6 110.5(15) . . ?
C1A Fe1 C4 107.5(17) . . ?
C1A Fe1 C3 147.0(17) . . ?
C1A Fe1 C2A 80.0(19) . . ?
C1B Fe1 Sb1 85.5(11) . . ?
C1B Fe1 C7 137.1(10) . . ?
C1B Fe1 C5 85.5(12) . . ?
C1B Fe1 C6 99.5(10) . . ?
C1B Fe1 C4 110.5(13) . . ?
C1B Fe1 C3 149.5(13) . . ?
C1B Fe1 C2B 106.2(14) . . ?
C2B Fe1 Sb1 85.2(12) . . ?
C2B Fe1 C7 116.6(10) . . ?
C2B Fe1 C5 139.1(12) . . ?
C2B Fe1 C6 154.2(10) . . ?
C2B Fe1 C4 100.4(12) . . ?
C2B Fe1 C3 89.8(11) . . ?
C61 Fe4 Sb4 124.4(3) . . ?
C61 Fe4 C63 66.2(5) . . ?
C62 Fe4 Sb4 93.8(4) . . ?
C62 Fe4 C61 39.4(5) . . ?
C62 Fe4 C60 66.2(5) . . ?
C62 Fe4 C63 39.2(5) . . ?
C60 Fe4 Sb4 159.9(4) . . ?
C60 Fe4 C61 39.8(5) . . ?
C60 Fe4 C63 66.4(5) . . ?
C63 Fe4 Sb4 97.0(4) . . ?
C64 Fe4 Sb4 131.4(4) . . ?
C64 Fe4 C61 66.1(5) . . ?
C64 Fe4 C62 65.7(5) . . ?
C64 Fe4 C60 39.5(5) . . ?
C64 Fe4 C63 39.3(5) . . ?
C59 Fe4 Sb4 85.8(4) . . ?
C59 Fe4 C61 94.5(6) . . ?
C59 Fe4 C62 119.4(6) . . ?
C59 Fe4 C60 105.6(5) . . ?
C59 Fe4 C63 158.4(6) . . ?
C59 Fe4 C64 142.8(6) . . ?
C58 Fe4 Sb4 85.5(5) . . ?
C58 Fe4 C61 149.2(6) . . ?
C58 Fe4 C62 145.2(6) . . ?
C58 Fe4 C60 109.4(6) . . ?
C58 Fe4 C63 106.3(6) . . ?
C58 Fe4 C64 89.0(6) . . ?
C58 Fe4 C59 95.3(7) . . ?
C43 Fe3 Sb3 128.2(4) . . ?
C43 Fe3 C41 65.5(5) . . ?
C43 Fe3 C44 38.3(5) . . ?
C43 Fe3 C45 64.3(6) . . ?
C43 Fe3 C42 40.0(5) . . ?
C41 Fe3 Sb3 129.5(4) . . ?
C41 Fe3 C44 65.6(5) . . ?
C44 Fe3 Sb3 96.7(3) . . ?
C45 Fe3 Sb3 96.8(4) . . ?
C45 Fe3 C41 39.9(5) . . ?
C45 Fe3 C44 38.0(5) . . ?
C45 Fe3 C42 67.3(5) . . ?
C42 Fe3 Sb3 162.9(4) . . ?
C42 Fe3 C41 40.3(5) . . ?
C42 Fe3 C44 66.9(5) . . ?
C39 Fe3 Sb3 85.6(5) . . ?
C39 Fe3 C43 146.3(6) . . ?
C39 Fe3 C41 93.4(6) . . ?
C39 Fe3 C44 154.4(6) . . ?
C39 Fe3 C45 116.4(6) . . ?
C39 Fe3 C42 107.0(6) . . ?
C40 Fe3 Sb3 88.2(5) . . ?
C40 Fe3 C43 90.2(7) . . ?
C40 Fe3 C41 142.1(6) . . ?
C40 Fe3 C44 113.2(7) . . ?
C40 Fe3 C45 151.1(7) . . ?
C40 Fe3 C42 102.5(6) . . ?
C40 Fe3 C39 92.3(8) . . ?
C62 C61 Fe4 69.6(7) . . ?
C62 C61 C60 107.1(10) . . ?
C62 C61 C69 120.1(10) . . ?
C60 C61 Fe4 69.8(7) . . ?
C60 C61 C69 132.2(10) . . ?
C69 C61 Fe4 132.8(8) . . ?
C26 C22 Fe2 69.0(7) . . ?
C26 C22 C23 106.6(11) . . ?
C26 C22 C27 118.9(11) . . ?
C23 C22 Fe2 72.5(7) . . ?
C23 C22 C27 134.0(12) . . ?
C27 C22 Fe2 128.5(10) . . ?
Fe4 C62 H62 123.7 . . ?
C61 C62 Fe4 71.1(7) . . ?
C61 C62 H62 125.1 . . ?
C63 C62 Fe4 71.7(7) . . ?
C63 C62 C61 109.7(11) . . ?
C63 C62 H62 125.1 . . ?
Fe2 C26 H26 122.9 . . ?
C22 C26 Fe2 71.4(7) . . ?
C22 C26 H26 124.5 . . ?
C25 C26 Fe2 72.7(7) . . ?
C25 C26 C22 111.0(10) . . ?
C25 C26 H26 124.5 . . ?
Fe3 C43 H43 123.6 . . ?
C44 C43 Fe3 73.2(8) . . ?
C44 C43 H43 123.9 . . ?
C44 C43 C42 112.2(12) . . ?
C42 C43 Fe3 70.8(7) . . ?
C42 C43 H43 123.9 . . ?
C45 C41 Fe3 69.0(6) . . ?
C45 C41 C42 107.1(11) . . ?
C45 C41 C46 119.7(13) . . ?
C42 C41 Fe3 69.3(6) . . ?
C42 C41 C46 132.6(12) . . ?
C46 C41 Fe3 133.5(9) . . ?
C43 C44 Fe3 68.5(7) . . ?
C43 C44 C54 125.5(13) . . ?
C45 C44 Fe3 68.9(7) . . ?
C45 C44 C43 106.7(11) . . ?
C45 C44 C54 127.1(13) . . ?
C54 C44 Fe3 135.1(8) . . ?
C61 C60 Fe4 70.4(7) . . ?
C61 C60 C65 134.7(10) . . ?
C64 C60 Fe4 68.6(7) . . ?
C64 C60 C61 106.6(10) . . ?
C64 C60 C65 118.6(11) . . ?
C65 C60 Fe4 128.2(9) . . ?
Fe3 C45 H45 122.5 . . ?
C41 C45 Fe3 71.1(7) . . ?
C41 C45 H45 124.9 . . ?
C44 C45 Fe3 73.1(7) . . ?
C44 C45 C41 110.1(12) . . ?
C44 C45 H45 124.9 . . ?
Fe1 C7 H7 123.7 . . ?
C6 C7 Fe1 71.8(7) . . ?
C6 C7 H7 124.9 . . ?
C6 C7 C3 110.1(13) . . ?
C3 C7 Fe1 71.2(7) . . ?
C3 C7 H7 124.9 . . ?
Fe1 C5 H5 122.3 . . ?
C6 C5 Fe1 72.6(7) . . ?
C6 C5 H5 124.7 . . ?
C6 C5 C4 110.6(12) . . ?
C4 C5 Fe1 72.0(7) . . ?
C4 C5 H5 124.7 . . ?
C7 C6 Fe1 69.9(7) . . ?
C7 C6 C5 106.8(12) . . ?
C7 C6 C16A 129.3(14) . . ?
C7 C6 C16B 125.9(18) . . ?
C5 C6 Fe1 68.2(7) . . ?
C5 C6 C16A 123.6(14) . . ?
C5 C6 C16B 125.8(18) . . ?
C16A C6 Fe1 131.1(15) . . ?
C16B C6 Fe1 137.5(19) . . ?
C62 C63 Fe4 69.1(7) . . ?
C62 C63 C73 129.6(12) . . ?
C64 C63 Fe4 67.9(7) . . ?
C64 C63 C62 105.8(12) . . ?
C64 C63 C73 124.0(11) . . ?
C73 C63 Fe4 133.8(10) . . ?
C5 C4 Fe1 67.9(7) . . ?
C5 C4 C3 105.2(11) . . ?
C5 C4 C12 119.4(13) . . ?
C3 C4 Fe1 70.4(7) . . ?
C3 C4 C12 135.3(13) . . ?
C12 C4 Fe1 126.9(9) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C7 C3 Fe1 69.1(7) . . ?
C7 C3 C4 107.1(12) . . ?
C7 C3 C8A 121.5(15) . . ?
C7 C3 C8B 114(2) . . ?
C4 C3 Fe1 69.9(7) . . ?
C4 C3 C8A 129.6(14) . . ?
C4 C3 C8B 139(2) . . ?
C8A C3 Fe1 137.6(11) . . ?
C8B C3 Fe1 125.6(16) . . ?
C22 C23 Fe2 67.8(7) . . ?
C22 C23 C31 134.1(13) . . ?
C24 C23 Fe2 68.4(8) . . ?
C24 C23 C22 106.0(11) . . ?
C24 C23 C31 119.6(13) . . ?
C31 C23 Fe2 133.4(10) . . ?
C26 C25 Fe2 68.2(7) . . ?
C26 C25 C24 106.4(11) . . ?
C26 C25 C35 125.0(11) . . ?
C24 C25 Fe2 70.0(7) . . ?
C24 C25 C35 127.8(11) . . ?
C35 C25 Fe2 134.6(10) . . ?
Fe4 C64 H64 122.1 . . ?
C60 C64 Fe4 71.9(7) . . ?
C60 C64 C63 110.7(11) . . ?
C60 C64 H64 124.6 . . ?
C63 C64 Fe4 72.9(7) . . ?
C63 C64 H64 124.6 . . ?
C43 C42 Fe3 69.2(7) . . ?
C43 C42 C41 103.8(11) . . ?
C43 C42 C50 122.5(12) . . ?
C41 C42 Fe3 70.4(7) . . ?
C41 C42 C50 133.5(11) . . ?
C50 C42 Fe3 127.7(9) . . ?
C6 C16A C19 110.0(16) . . ?
C6 C16A C18A 114(2) . . ?
C6 C16A C17A 107(2) . . ?
C19 C16A C17A 109(2) . . ?
C18A C16A C19 104(2) . . ?
C18A C16A C17A 113(2) . . ?
C41 C46 C49 118.2(13) . . ?
C41 C46 C48 110.8(12) . . ?
C41 C46 C47 107.3(12) . . ?
C48 C46 C49 105.3(13) . . ?
C47 C46 C49 107.4(13) . . ?
C47 C46 C48 107.3(13) . . ?
O8 C59 Fe4 179.1(12) . . ?
C61 C69 C70 105.7(11) . . ?
C61 C69 C72 111.5(11) . . ?
C71 C69 C61 119.0(10) . . ?
C71 C69 C70 108.5(13) . . ?
C71 C69 C72 106.1(11) . . ?
C72 C69 C70 105.2(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Fe2 C24 H24 123.1 . . ?
C23 C24 Fe2 72.2(8) . . ?
C23 C24 H24 125.1 . . ?
C25 C24 Fe2 71.2(7) . . ?
C25 C24 C23 109.9(10) . . ?
C25 C24 H24 125.1 . . ?
O7 C58 Fe4 174.4(12) . . ?
C33 C31 C23 110.9(11) . . ?
C33 C31 C32 106.2(15) . . ?
C23 C31 C32 108.9(15) . . ?
C34 C31 C33 111.6(15) . . ?
C34 C31 C23 115.0(16) . . ?
C34 C31 C32 103.7(15) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C44 C54 C55 111.7(13) . . ?
C44 C54 C56 105.6(11) . . ?
C57 C54 C44 112.2(12) . . ?
C57 C54 C55 109.4(12) . . ?
C57 C54 C56 110.5(13) . . ?
C55 C54 C56 107.3(12) . . ?
C25 C35 C37 105.7(12) . . ?
C25 C35 C36 111.8(12) . . ?
C38 C35 C25 113.3(12) . . ?
C38 C35 C37 107.5(13) . . ?
C38 C35 C36 109.9(15) . . ?
C36 C35 C37 108.4(12) . . ?
O3 C20 Fe2 176.4(12) . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C50 C51 109.5(12) . . ?
C42 C50 C53 115.9(11) . . ?
C42 C50 C52 110.6(12) . . ?
C53 C50 C51 104.1(14) . . ?
C52 C50 C51 105.3(12) . . ?
C52 C50 C53 110.8(12) . . ?
O4 C21 Fe2 178.3(15) . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
C4 C12 C14 112.2(13) . . ?
C4 C12 C15A 114.7(15) . . ?
C4 C12 C15B 112(2) . . ?
C14 C12 C15A 97.4(19) . . ?
C14 C12 C15B 122(2) . . ?
C13 C12 C4 108.5(13) . . ?
C13 C12 C14 104.7(14) . . ?
C13 C12 C15A 118.4(16) . . ?
C13 C12 C15B 94.0(19) . . ?
C67 C65 C60 111.9(10) . . ?
C68 C65 C60 109.3(11) . . ?
C68 C65 C67 111.5(11) . . ?
C68 C65 C66 108.0(11) . . ?
C66 C65 C60 110.6(11) . . ?
C66 C65 C67 105.4(12) . . ?
O5 C39 Fe3 175.7(13) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C16A C19 H19A 109.5 . . ?
C16A C19 H19B 109.5 . . ?
C16A C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C16B C19 H19D 109.5 . . ?
C16B C19 H19E 109.5 . . ?
C16B C19 H19F 109.5 . . ?
C63 C73 C76 109.5(12) . . ?
C63 C73 C74 110.2(12) . . ?
C63 C73 C75 111.9(13) . . ?
C76 C73 C74 107.5(13) . . ?
C75 C73 C76 109.0(13) . . ?
C75 C73 C74 108.7(13) . . ?
C3 C8A C10A 108.8(18) . . ?
C3 C8A C11A 119.5(19) . . ?
C3 C8A C9A 104.2(17) . . ?
C11A C8A C10A 106(2) . . ?
C9A C8A C10A 111(2) . . ?
C9A C8A C11A 108(2) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
O6 C40 Fe3 174.4(14) . . ?
O2A C2A Fe1 176(4) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 . . ?
C22 C27 C30 113.3(12) . . ?
C22 C27 C28 106.0(13) . . ?
C29 C27 C22 111.5(12) . . ?
C29 C27 C30 109.6(15) . . ?
C29 C27 C28 108.3(13) . . ?
C30 C27 C28 107.9(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1A C1A Fe1 176(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 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 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1B C1B Fe1 172(3) . . ?
O2B C2B Fe1 177(3) . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
C3 C8B C9B 107(3) . . ?
C3 C8B C10B 116(3) . . ?
C3 C8B C11B 119(3) . . ?
C9B C8B C10B 105(4) . . ?
C9B C8B C11B 108(3) . . ?
C10B C8B C11B 101(3) . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C6 C16B C17B 105(3) . . ?
C6 C16B C18B 110(3) . . ?
C19 C16B C6 112(2) . . ?
C19 C16B C17B 106(3) . . ?
C19 C16B C18B 113(3) . . ?
C18B C16B C17B 111(3) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

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 C22 C26 C25 62.3(9) . . . . ?
Fe2 C22 C23 C24 -57.9(9) . . . . ?
Fe2 C22 C23 C31 129.7(18) . . . . ?
Fe2 C22 C27 C29 54.3(16) . . . . ?
Fe2 C22 C27 C30 -69.8(17) . . . . ?
Fe2 C22 C27 C28 172.0(10) . . . . ?
Fe2 C26 C25 C24 59.9(9) . . . . ?
Fe2 C26 C25 C35 -130.1(13) . . . . ?
Fe2 C23 C24 C25 -61.6(9) . . . . ?
Fe2 C23 C31 C33 151.7(13) . . . . ?
Fe2 C23 C31 C32 -91.8(19) . . . . ?
Fe2 C23 C31 C34 24(2) . . . . ?
Fe2 C25 C24 C23 62.2(10) . . . . ?
Fe2 C25 C35 C37 -174.7(10) . . . . ?
Fe2 C25 C35 C38 67.8(19) . . . . ?
Fe2 C25 C35 C36 -57.0(17) . . . . ?
Fe1 C7 C6 C5 58.4(8) . . . . ?
Fe1 C7 C6 C16A -127(2) . . . . ?
Fe1 C7 C6 C16B -135(2) . . . . ?
Fe1 C7 C3 C4 -59.9(8) . . . . ?
Fe1 C7 C3 C8A 133.9(14) . . . . ?
Fe1 C7 C3 C8B 120.9(17) . . . . ?
Fe1 C5 C6 C7 -59.5(8) . . . . ?
Fe1 C5 C6 C16A 125.7(18) . . . . ?
Fe1 C5 C6 C16B 134(2) . . . . ?
Fe1 C5 C4 C3 60.9(8) . . . . ?
Fe1 C5 C4 C12 -121.0(11) . . . . ?
Fe1 C6 C16A C19 -85(2) . . . . ?
Fe1 C6 C16A C18A 31(3) . . . . ?
Fe1 C6 C16A C17A 156.7(17) . . . . ?
Fe1 C6 C16B C19 -73(3) . . . . ?
Fe1 C6 C16B C17B 172.5(18) . . . . ?
Fe1 C6 C16B C18B 53(4) . . . . ?
Fe1 C4 C3 C7 59.3(8) . . . . ?
Fe1 C4 C3 C8A -135.9(16) . . . . ?
Fe1 C4 C3 C8B -122(3) . . . . ?
Fe1 C4 C12 C14 -73.4(17) . . . . ?
Fe1 C4 C12 C13 171.4(12) . . . . ?
Fe1 C4 C12 C15A 36(2) . . . . ?
Fe1 C4 C12 C15B 69(2) . . . . ?
Fe1 C3 C8A C10A 54(3) . . . . ?
Fe1 C3 C8A C11A -68(3) . . . . ?
Fe1 C3 C8A C9A 171.7(19) . . . . ?
Fe1 C3 C8B C9B -156(3) . . . . ?
Fe1 C3 C8B C10B 87(3) . . . . ?
Fe1 C3 C8B C11B -34(4) . . . . ?
Fe4 C61 C62 C63 -61.6(9) . . . . ?
Fe4 C61 C60 C64 59.3(9) . . . . ?
Fe4 C61 C60 C65 -124.9(15) . . . . ?
Fe4 C61 C69 C70 -171.4(11) . . . . ?
Fe4 C61 C69 C71 66.5(15) . . . . ?
Fe4 C61 C69 C72 -57.6(16) . . . . ?
Fe4 C62 C63 C64 -58.2(9) . . . . ?
Fe4 C62 C63 C73 130.2(15) . . . . ?
Fe4 C60 C64 C63 63.0(9) . . . . ?
Fe4 C60 C65 C67 -34.0(15) . . . . ?
Fe4 C60 C65 C68 -158.0(9) . . . . ?
Fe4 C60 C65 C66 83.2(14) . . . . ?
Fe4 C63 C64 C60 -62.4(9) . . . . ?
Fe4 C63 C73 C76 -158.3(11) . . . . ?
Fe4 C63 C73 C74 83.7(16) . . . . ?
Fe4 C63 C73 C75 -37.3(18) . . . . ?
Fe3 C43 C44 C45 -58.6(8) . . . . ?
Fe3 C43 C44 C54 130.8(11) . . . . ?
Fe3 C43 C42 C41 62.4(8) . . . . ?
Fe3 C43 C42 C50 -122.3(12) . . . . ?
Fe3 C41 C45 C44 63.1(8) . . . . ?
Fe3 C41 C42 C43 -61.5(8) . . . . ?
Fe3 C41 C42 C50 123.9(15) . . . . ?
Fe3 C41 C46 C49 -66.1(19) . . . . ?
Fe3 C41 C46 C48 55.5(18) . . . . ?
Fe3 C41 C46 C47 172.4(13) . . . . ?
Fe3 C44 C45 C41 -61.9(8) . . . . ?
Fe3 C44 C54 C57 43(2) . . . . ?
Fe3 C44 C54 C55 -80.1(16) . . . . ?
Fe3 C44 C54 C56 163.6(11) . . . . ?
Fe3 C42 C50 C51 -83.3(14) . . . . ?
Fe3 C42 C50 C53 34.0(17) . . . . ?
Fe3 C42 C50 C52 161.1(10) . . . . ?
C61 C62 C63 Fe4 61.2(9) . . . . ?
C61 C62 C63 C64 3.0(15) . . . . ?
C61 C62 C63 C73 -168.6(13) . . . . ?
C61 C60 C64 Fe4 -60.5(9) . . . . ?
C61 C60 C64 C63 2.5(15) . . . . ?
C61 C60 C65 C67 66.3(19) . . . . ?
C61 C60 C65 C68 -57.6(18) . . . . ?
C61 C60 C65 C66 -176.5(15) . . . . ?
C22 C26 C25 Fe2 -61.5(9) . . . . ?
C22 C26 C25 C24 -1.6(15) . . . . ?
C22 C26 C25 C35 168.5(12) . . . . ?
C22 C23 C24 Fe2 57.5(9) . . . . ?
C22 C23 C24 C25 -4.0(15) . . . . ?
C22 C23 C31 C33 51(3) . . . . ?
C22 C23 C31 C32 167.2(16) . . . . ?
C22 C23 C31 C34 -77(2) . . . . ?
C62 C61 C60 Fe4 -59.9(9) . . . . ?
C62 C61 C60 C64 -0.5(14) . . . . ?
C62 C61 C60 C65 175.2(14) . . . . ?
C62 C61 C69 C70 -82.2(15) . . . . ?
C62 C61 C69 C71 155.6(12) . . . . ?
C62 C61 C69 C72 31.6(17) . . . . ?
C62 C63 C64 Fe4 59.0(9) . . . . ?
C62 C63 C64 C60 -3.4(15) . . . . ?
C62 C63 C73 C76 103.0(17) . . . . ?
C62 C63 C73 C74 -15(2) . . . . ?
C62 C63 C73 C75 -136.0(15) . . . . ?
C26 C22 C23 Fe2 60.9(9) . . . . ?
C26 C22 C23 C24 3.0(14) . . . . ?
C26 C22 C23 C31 -169.5(16) . . . . ?
C26 C22 C27 C29 -30.8(18) . . . . ?
C26 C22 C27 C30 -155.0(14) . . . . ?
C26 C22 C27 C28 86.9(15) . . . . ?
C26 C25 C24 Fe2 -58.7(9) . . . . ?
C26 C25 C24 C23 3.5(15) . . . . ?
C26 C25 C35 C37 -81.7(17) . . . . ?
C26 C25 C35 C38 160.8(16) . . . . ?
C26 C25 C35 C36 36.1(19) . . . . ?
C43 C44 C45 Fe3 58.3(8) . . . . ?
C43 C44 C45 C41 -3.6(13) . . . . ?
C43 C44 C54 C57 -51.2(17) . . . . ?
C43 C44 C54 C55 -174.5(11) . . . . ?
C43 C44 C54 C56 69.2(16) . . . . ?
C43 C42 C50 C51 4.4(17) . . . . ?
C43 C42 C50 C53 121.7(14) . . . . ?
C43 C42 C50 C52 -111.2(14) . . . . ?
C41 C42 C50 C51 178.2(14) . . . . ?
C41 C42 C50 C53 -64.5(19) . . . . ?
C41 C42 C50 C52 62.6(18) . . . . ?
C44 C43 C42 Fe3 -61.8(9) . . . . ?
C44 C43 C42 C41 0.6(13) . . . . ?
C44 C43 C42 C50 175.9(11) . . . . ?
C60 C61 C62 Fe4 60.0(9) . . . . ?
C60 C61 C62 C63 -1.6(14) . . . . ?
C60 C61 C69 C70 86.9(17) . . . . ?
C60 C61 C69 C71 -35(2) . . . . ?
C60 C61 C69 C72 -159.3(13) . . . . ?
C45 C41 C42 Fe3 58.9(8) . . . . ?
C45 C41 C42 C43 -2.7(12) . . . . ?
C45 C41 C42 C50 -177.3(13) . . . . ?
C45 C41 C46 C49 -154.5(13) . . . . ?
C45 C41 C46 C48 -32.9(16) . . . . ?
C45 C41 C46 C47 84.0(16) . . . . ?
C45 C44 C54 C57 140.1(14) . . . . ?
C45 C44 C54 C55 16.8(17) . . . . ?
C45 C44 C54 C56 -99.5(16) . . . . ?
C7 C6 C16A C19 12(3) . . . . ?
C7 C6 C16A C18A 128(2) . . . . ?
C7 C6 C16A C17A -106(2) . . . . ?
C7 C6 C16B C19 26(4) . . . . ?
C7 C6 C16B C17B -88(3) . . . . ?
C7 C6 C16B C18B 152(2) . . . . ?
C7 C3 C8A C10A -39(2) . . . . ?
C7 C3 C8A C11A -161.2(17) . . . . ?
C7 C3 C8A C9A 79(2) . . . . ?
C7 C3 C8B C9B 123(3) . . . . ?
C7 C3 C8B C10B 7(3) . . . . ?
C7 C3 C8B C11B -115(3) . . . . ?
C5 C6 C16A C19 -174.5(15) . . . . ?
C5 C6 C16A C18A -58(3) . . . . ?
C5 C6 C16A C17A 67(3) . . . . ?
C5 C6 C16B C19 -169.2(17) . . . . ?
C5 C6 C16B C17B 76(3) . . . . ?
C5 C6 C16B C18B -43(4) . . . . ?
C5 C4 C3 Fe1 -59.3(8) . . . . ?
C5 C4 C3 C7 0.1(13) . . . . ?
C5 C4 C3 C8A 164.8(15) . . . . ?
C5 C4 C3 C8B 179(2) . . . . ?
C5 C4 C12 C14 9.9(18) . . . . ?
C5 C4 C12 C13 -105.3(15) . . . . ?
C5 C4 C12 C15A 120(2) . . . . ?
C5 C4 C12 C15B 152(2) . . . . ?
C6 C7 C3 Fe1 61.6(8) . . . . ?
C6 C7 C3 C4 1.7(13) . . . . ?
C6 C7 C3 C8A -164.5(13) . . . . ?
C6 C7 C3 C8B -177.5(17) . . . . ?
C6 C5 C4 Fe1 -62.7(9) . . . . ?
C6 C5 C4 C3 -1.8(13) . . . . ?
C6 C5 C4 C12 176.2(10) . . . . ?
C4 C5 C6 Fe1 62.3(8) . . . . ?
C4 C5 C6 C7 2.9(13) . . . . ?
C4 C5 C6 C16A -171.9(18) . . . . ?
C4 C5 C6 C16B -164(2) . . . . ?
C4 C3 C8A C10A 158.1(19) . . . . ?
C4 C3 C8A C11A 36(3) . . . . ?
C4 C3 C8A C9A -84(2) . . . . ?
C4 C3 C8B C9B -56(4) . . . . ?
C4 C3 C8B C10B -172(2) . . . . ?
C4 C3 C8B C11B 66(4) . . . . ?
C3 C7 C6 Fe1 -61.2(8) . . . . ?
C3 C7 C6 C5 -2.8(13) . . . . ?
C3 C7 C6 C16A 171.6(19) . . . . ?
C3 C7 C6 C16B 164(2) . . . . ?
C3 C4 C12 C14 -172.8(15) . . . . ?
C3 C4 C12 C13 72.0(19) . . . . ?
C3 C4 C12 C15A -63(3) . . . . ?
C3 C4 C12 C15B -31(3) . . . . ?
C23 C22 C26 Fe2 -63.2(9) . . . . ?
C23 C22 C26 C25 -0.9(15) . . . . ?
C23 C22 C27 C29 157.9(15) . . . . ?
C23 C22 C27 C30 34(2) . . . . ?
C23 C22 C27 C28 -84.4(18) . . . . ?
C64 C60 C65 C67 -118.3(13) . . . . ?
C64 C60 C65 C68 117.7(13) . . . . ?
C64 C60 C65 C66 -1.1(18) . . . . ?
C64 C63 C73 C76 -67.3(19) . . . . ?
C64 C63 C73 C74 174.7(13) . . . . ?
C64 C63 C73 C75 53.7(18) . . . . ?
C42 C43 C44 Fe3 60.4(9) . . . . ?
C42 C43 C44 C45 1.8(14) . . . . ?
C42 C43 C44 C54 -168.8(11) . . . . ?
C42 C41 C45 Fe3 -59.1(8) . . . . ?
C42 C41 C45 C44 4.0(13) . . . . ?
C42 C41 C46 C49 36(2) . . . . ?
C42 C41 C46 C48 157.7(13) . . . . ?
C42 C41 C46 C47 -85.5(18) . . . . ?
C46 C41 C45 Fe3 129.0(11) . . . . ?
C46 C41 C45 C44 -167.9(10) . . . . ?
C46 C41 C42 Fe3 -130.7(13) . . . . ?
C46 C41 C42 C43 167.8(12) . . . . ?
C46 C41 C42 C50 -7(2) . . . . ?
C69 C61 C62 Fe4 -128.4(11) . . . . ?
C69 C61 C62 C63 170.0(11) . . . . ?
C69 C61 C60 Fe4 130.0(14) . . . . ?
C69 C61 C60 C64 -170.6(13) . . . . ?
C69 C61 C60 C65 5(2) . . . . ?
C24 C23 C31 C33 -121.0(16) . . . . ?
C24 C23 C31 C32 -4(2) . . . . ?
C24 C23 C31 C34 111.3(19) . . . . ?
C24 C25 C35 C37 86.2(16) . . . . ?
C24 C25 C35 C38 -31(2) . . . . ?
C24 C25 C35 C36 -156.1(14) . . . . ?
C31 C23 C24 Fe2 -128.7(13) . . . . ?
C31 C23 C24 C25 169.7(13) . . . . ?
C54 C44 C45 Fe3 -131.3(12) . . . . ?
C54 C44 C45 C41 166.9(11) . . . . ?
C35 C25 C24 Fe2 131.6(14) . . . . ?
C35 C25 C24 C23 -166.2(13) . . . . ?
C12 C4 C3 Fe1 123.1(14) . . . . ?
C12 C4 C3 C7 -177.5(13) . . . . ?
C12 C4 C3 C8A -13(2) . . . . ?
C12 C4 C3 C8B 1(3) . . . . ?
C65 C60 C64 Fe4 122.9(11) . . . . ?
C65 C60 C64 C63 -174.1(11) . . . . ?
C73 C63 C64 Fe4 -128.8(13) . . . . ?
C73 C63 C64 C60 168.8(13) . . . . ?
C27 C22 C26 Fe2 123.3(12) . . . . ?
C27 C22 C26 C25 -174.4(12) . . . . ?
C27 C22 C23 Fe2 -127.1(16) . . . . ?
C27 C22 C23 C24 175.0(14) . . . . ?
C27 C22 C23 C31 3(3) . . . . ?

_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 3.575
_oxdiff_exptl_absorpt_empirical_full_min 0.453
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.950(12)
2 0.050(12)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_heve209_b_ap_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2120098'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H84 Fe4 O8 Sb4, C2 H3 N'
_chemical_formula_sum            'C62 H87 Fe4 N O8 Sb4'
_chemical_formula_weight         1684.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C62H87Fe4NO8Sb4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 -0.4423 2.7385 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0259 0.0145 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0440 0.0271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0793 4.7751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2505(2)
_cell_length_b                   18.2944(5)
_cell_length_c                   18.7216(4)
_cell_angle_alpha                88.540(2)
_cell_angle_beta                 85.7954(18)
_cell_angle_gamma                75.637(2)
_cell_volume                     3391.80(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16621
_cell_measurement_temperature    123.00(13)
_cell_measurement_theta_max      70.0870
_cell_measurement_theta_min      3.9760
_shelx_estimated_absorpt_T_max   0.320
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    14.588
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 12 0.0437
5 2 -10 0.0742
4 3 12 0.0610
7 6 5 0.0857
-6 -10 -1 0.1005
1 12 5 0.0712
3 13 -2 0.0753
2 -5 -11 0.0556
0 -9 -9 0.0466
-2 11 4 0.0839
-1 12 -1 0.0686
-1 11 -6 0.0612
-2 11 -1 0.0766
1 -12 -3 0.0383
-1 9 -9 0.0560
-5 5 6 0.1105
-3 10 -3 0.0798
2 -10 6 0.0376
3 -10 3 0.0472
2 -8 10 0.0330
-4 8 -4 0.0863
-4 7 6 0.1009
2 -6 11 0.0336
-6 3 -3 0.1003
-5 -1 10 0.1098
-1 5 -12 0.0593
-1 5 -12 0.0547
-6 5 -3 0.0942
5 -1 11 0.0466
6 10 0 0.0954

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.101
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
1.4685 -5.3083 11.6943 -0.1643 -0.6811 0.7135
5.0078 2.0061 -9.9968 0.0217 -0.2697 -1.0110
3.9929 2.9940 12.0076 0.4632 -0.7429 0.5173
6.9987 5.9985 5.0098 0.5884 -0.8201 -0.1668
-6.0024 -10.0013 -1.0088 -0.7968 0.4580 0.3911
0.9996 11.9992 5.0052 0.9590 0.1075 0.1958
3.0049 13.0033 -1.9942 0.9303 0.0914 -0.4099
2.0065 -4.9946 -11.0018 -0.5291 -0.0887 -0.8370
0.0040 -8.9964 -9.0044 -0.8023 -0.0234 -0.5470
-2.0002 10.9994 4.0016 0.8395 0.4753 0.3342
-0.9965 12.0024 -0.9983 0.8352 0.5256 -0.0717
-0.9933 11.0050 -5.9997 0.6770 0.6372 -0.3994
-1.9968 11.0022 -0.9996 0.7532 0.6180 0.0006
0.9992 -12.0002 -3.0027 -0.9043 -0.4115 -0.1952
-0.9917 9.0063 -9.0009 0.4815 0.6605 -0.5877
-5.0034 4.9972 5.9976 0.4124 0.6018 0.7025
-2.9958 10.0031 -3.0013 0.6367 0.7674 -0.0605
1.9936 -10.0048 6.0010 -0.5950 -0.7295 0.3271
2.9958 -10.0031 3.0013 -0.6367 -0.7674 0.0605
1.9914 -8.0067 10.0024 -0.3822 -0.7814 0.5820
-3.9957 8.0033 -4.0030 0.4656 0.8571 -0.0489
-4.0028 6.9976 5.9991 0.5663 0.5406 0.6242
1.9912 -6.0069 11.0032 -0.2212 -0.7476 0.6369
-5.9978 3.0018 -3.0060 0.1032 0.9198 0.1803
-5.0076 -1.0059 9.9971 0.0502 0.3008 1.0051
-0.9906 5.0074 -12.0027 0.1422 0.6216 -0.7640
-0.5450 4.9470 -12.2377 0.1383 0.5714 -0.8089
-5.8862 4.7347 -2.9872 0.2292 0.9595 0.1638
4.9927 -1.0060 11.0074 0.1686 -0.9624 0.4080
6.0030 10.0019 0.0085 0.7795 -0.4294 -0.4578

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27519
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         70.024
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  26.00   1.00   15.00    --  -44.33  38.00-150.00   76
  2  ω    -25.00  68.00   1.00   15.00    --   44.33 -57.00 -90.00   93
  3  ω     20.00 114.00   1.00   15.00    --   44.33  57.00  60.00   94
  4  ω     21.00 125.00   1.00   60.00    --   95.48 -15.00  30.00  104
  5  ω     25.00  80.00   1.00   60.00    --   95.48 -30.00 120.00   55
  6  ω     14.00 109.00   1.00   60.00    --   95.48 -94.00   0.00   95
  7  ω     24.00  91.00   1.00   60.00    --   95.48 -30.00-150.00   67
  8  ω     32.00 109.00   1.00   60.00    --   95.48 -94.00-120.00   77
  9  ω     82.00 163.00   1.00   60.00    --   95.48  45.00  30.00   81
 10  ω     24.00 126.00   1.00   60.00    --   95.48 -77.00  60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100929000
_diffrn_orient_matrix_UB_12      0.0718652000
_diffrn_orient_matrix_UB_13      0.0173036000
_diffrn_orient_matrix_UB_21      -0.1234271000
_diffrn_orient_matrix_UB_22      0.0311681000
_diffrn_orient_matrix_UB_23      -0.0285957000
_diffrn_orient_matrix_UB_31      -0.0664464000
_diffrn_orient_matrix_UB_32      -0.0059484000
_diffrn_orient_matrix_UB_33      0.0666567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15071
_reflns_number_total             16401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         16401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.089
_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)+(0.0701P)²+2.4807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_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:
 C19(H19), C4(H4), C21(H21), C37(H37), C6(H6), C36(H36), C49(H49), C22(H22),
 C7(H7), C34(H34), C51(H51), C52(H52)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C62(H62A,H62B,H62C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C), C11(H11A,H11B,H11C), C24(H24A,
 H24B,H24C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C10(H10A,H10B,H10C),
 C41(H41A,H41B,H41C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C44(H44A,H44B,H44C),
  C39(H39A,H39B,H39C), C55(H55A,H55B,H55C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C45(H45A,
 H45B,H45C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sb2 Sb 0.52506(2) 0.34302(2) 0.78554(2) 0.02143(6) Uani 1 1 d . . . . .
Sb1 Sb 0.68012(2) 0.22071(2) 0.86458(2) 0.02142(6) Uani 1 1 d . . . . .
Sb3 Sb 0.74332(2) 0.29453(2) 0.68142(2) 0.02332(6) Uani 1 1 d . . . . .
Sb4 Sb 0.71353(2) 0.14909(2) 0.72906(2) 0.02470(6) Uani 1 1 d . . . . .
Fe2 Fe 0.57488(5) 0.46523(3) 0.83560(3) 0.01909(10) Uani 1 1 d . . . . .
Fe1 Fe 0.48976(5) 0.16998(3) 0.93535(3) 0.02046(10) Uani 1 1 d . . . . .
Fe3 Fe 0.63627(5) 0.31465(3) 0.55768(3) 0.02324(11) Uani 1 1 d . . . . .
Fe4 Fe 0.95876(6) 0.06076(3) 0.71895(3) 0.02750(12) Uani 1 1 d . . . . .
O4 O 0.4740(3) 0.42042(18) 0.97447(15) 0.0325(6) Uani 1 1 d . . . . .
O3 O 0.8495(3) 0.37681(18) 0.85066(19) 0.0371(7) Uani 1 1 d . . . . .
O2 O 0.3562(3) 0.1783(2) 0.80255(17) 0.0409(7) Uani 1 1 d . . . . .
O6 O 0.4151(4) 0.2585(2) 0.62499(19) 0.0454(8) Uani 1 1 d . . . . .
O5 O 0.5061(3) 0.47128(18) 0.59067(16) 0.0348(6) Uani 1 1 d . . . . .
O7 O 0.9388(4) 0.0110(2) 0.86692(18) 0.0477(8) Uani 1 1 d . . . . .
O1 O 0.6503(3) 0.01847(18) 0.90307(18) 0.0394(7) Uani 1 1 d . . . . .
O8 O 1.0476(3) 0.1874(2) 0.7711(2) 0.0452(8) Uani 1 1 d . . . . .
C19 C 0.5165(3) 0.5832(2) 0.84908(18) 0.0214(6) Uani 1 1 d . . . . .
H19 H 0.511399 0.608045 0.893492 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4008(4) 0.1489(2) 1.03673(19) 0.0232(6) Uani 1 1 d . . . . .
H4 H 0.384619 0.101828 1.052021 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3089(3) 0.2068(2) 1.00142(19) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.5230(4) 0.1725(2) 1.04590(19) 0.0240(7) Uani 1 1 d . . . . .
C21 C 0.4590(3) 0.5242(2) 0.75335(18) 0.0224(6) Uani 1 1 d . . . . .
H21 H 0.409437 0.503490 0.721771 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4078(3) 0.5584(2) 0.82079(19) 0.0227(6) Uani 1 1 d . . . . .
C37 C 0.8240(4) 0.2499(2) 0.5127(2) 0.0297(7) Uani 1 1 d . . . . .
H37 H 0.896771 0.222382 0.538807 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3744(4) 0.2673(2) 0.98727(19) 0.0242(7) Uani 1 1 d . . . . .
H6 H 0.337622 0.313367 0.963227 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6326(3) 0.5645(2) 0.80020(18) 0.0219(6) Uani 1 1 d . . . . .
C36 C 0.7151(4) 0.2219(2) 0.4916(2) 0.0306(8) Uani 1 1 d . . . . .
H36 H 0.702077 0.172961 0.502098 0.037 Uiso 1 1 calc R U . . .
C49 C 1.0957(4) -0.0360(2) 0.6753(2) 0.0325(8) Uani 1 1 d . . . . .
H49 H 1.163477 -0.068584 0.701203 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2615(3) 0.5747(2) 0.8513(2) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.6397(4) 0.1318(2) 1.0892(2) 0.0280(7) Uani 1 1 d . . . . .
C22 C 0.5965(4) 0.5265(2) 0.74150(18) 0.0228(6) Uani 1 1 d . . . . .
H22 H 0.654867 0.506189 0.701241 0.027 Uiso 1 1 calc R U . . .
C48 C 0.9617(4) -0.0442(2) 0.6708(2) 0.0335(8) Uani 1 1 d . . . . .
C7 C 0.5035(4) 0.2463(2) 1.01544(19) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.566770 0.276539 1.014189 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7400(4) 0.4107(2) 0.8438(2) 0.0274(7) Uani 1 1 d . . . . .
C33 C 0.8063(4) 0.3256(3) 0.4886(2) 0.0303(8) Uani 1 1 d . . . . .
C35 C 0.6285(4) 0.2796(2) 0.4521(2) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.4106(4) 0.1756(2) 0.8545(2) 0.0297(8) Uani 1 1 d . . . . .
C50 C 1.1118(5) 0.0278(3) 0.6354(3) 0.0403(10) Uani 1 1 d . . . . .
C34 C 0.6847(4) 0.3429(2) 0.45105(19) 0.0277(7) Uani 1 1 d . . . . .
H34 H 0.647478 0.389988 0.428818 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2462(4) 0.6027(3) 0.9287(2) 0.0354(9) Uani 1 1 d . . . . .
H29A H 0.301651 0.564325 0.958715 0.053 Uiso 1 1 calc R U . . .
H29B H 0.151354 0.612086 0.946651 0.053 Uiso 1 1 calc R U . . .
H29C H 0.275910 0.649555 0.930142 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8084(4) 0.5746(2) 0.8839(2) 0.0282(7) Uani 1 1 d . . . . .
H26A H 0.734419 0.600020 0.917620 0.042 Uiso 1 1 calc R U . . .
H26B H 0.886916 0.595310 0.888357 0.042 Uiso 1 1 calc R U . . .
H26C H 0.832622 0.520420 0.894578 0.042 Uiso 1 1 calc R U . . .
C62 C 1.1397(5) 0.3389(3) 0.7285(3) 0.0453(11) Uani 1 1 d . . . . .
H62A H 1.051578 0.334992 0.714369 0.068 Uiso 1 1 calc R U . . .
H62B H 1.132846 0.351308 0.779507 0.068 Uiso 1 1 calc R U . . .
H62C H 1.206094 0.290640 0.720063 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5148(4) 0.4367(2) 0.91940(19) 0.0242(7) Uani 1 1 d . . . . .
C14 C 0.1474(4) 0.1335(3) 0.9626(2) 0.0339(8) Uani 1 1 d . . . . .
H14A H 0.197541 0.122906 0.915906 0.051 Uiso 1 1 calc R U . . .
H14B H 0.051740 0.136368 0.957655 0.051 Uiso 1 1 calc R U . . .
H14C H 0.183375 0.093124 0.996523 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1622(4) 0.2089(2) 0.9905(2) 0.0265(7) Uani 1 1 d . . . . .
C13 C 0.0866(4) 0.2235(3) 1.0646(2) 0.0371(9) Uani 1 1 d . . . . .
H13A H 0.124299 0.182232 1.097321 0.056 Uiso 1 1 calc R U . . .
H13B H -0.009292 0.226395 1.060612 0.056 Uiso 1 1 calc R U . . .
H13C H 0.096695 0.271238 1.083284 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5033(4) 0.2808(2) 0.6001(2) 0.0305(8) Uani 1 1 d . . . . .
C23 C 0.7635(4) 0.5874(2) 0.80728(19) 0.0244(7) Uani 1 1 d . . . . .
C31 C 0.5585(4) 0.4095(2) 0.58001(19) 0.0280(7) Uani 1 1 d . . . . .
N1 N 1.2173(5) 0.4432(3) 0.6539(3) 0.0553(12) Uani 1 1 d . . . . .
C30 C 0.2070(4) 0.5041(3) 0.8486(2) 0.0344(9) Uani 1 1 d . . . . .
H30A H 0.216940 0.485928 0.799284 0.052 Uiso 1 1 calc R U . . .
H30B H 0.111300 0.516623 0.865487 0.052 Uiso 1 1 calc R U . . .
H30C H 0.257756 0.464748 0.879474 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6354(5) 0.0502(3) 1.1047(3) 0.0388(9) Uani 1 1 d . . . . .
H11A H 0.552481 0.049226 1.133962 0.058 Uiso 1 1 calc R U . . .
H11B H 0.713908 0.024861 1.130697 0.058 Uiso 1 1 calc R U . . .
H11C H 0.636861 0.024118 1.059502 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7371(5) 0.6724(3) 0.7897(3) 0.0373(9) Uani 1 1 d . . . . .
H24A H 0.709579 0.681414 0.740507 0.056 Uiso 1 1 calc R U . . .
H24B H 0.819703 0.689164 0.794278 0.056 Uiso 1 1 calc R U . . .
H24C H 0.665076 0.700626 0.822990 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1809(4) 0.6368(3) 0.8038(3) 0.0360(9) Uani 1 1 d . . . . .
H28A H 0.219635 0.680769 0.803111 0.054 Uiso 1 1 calc R U . . .
H28B H 0.086640 0.651523 0.823041 0.054 Uiso 1 1 calc R U . . .
H28C H 0.184963 0.617960 0.754977 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8747(4) 0.5445(3) 0.7538(2) 0.0331(8) Uani 1 1 d . . . . .
H25A H 0.895058 0.490443 0.765319 0.050 Uiso 1 1 calc R U . . .
H25B H 0.956204 0.562873 0.756676 0.050 Uiso 1 1 calc R U . . .
H25C H 0.844144 0.552664 0.705199 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7755(4) 0.1341(3) 1.0508(3) 0.0439(11) Uani 1 1 d . . . . .
H10A H 0.789938 0.103721 1.007183 0.066 Uiso 1 1 calc R U . . .
H10B H 0.848054 0.113531 1.082438 0.066 Uiso 1 1 calc R U . . .
H10C H 0.775536 0.186341 1.038026 0.066 Uiso 1 1 calc R U . . .
C46 C 0.9417(5) 0.0308(3) 0.8085(2) 0.0364(9) Uani 1 1 d . . . . .
C1 C 0.5885(4) 0.0793(2) 0.9157(2) 0.0279(7) Uani 1 1 d . . . . .
C41 C 0.8349(6) 0.4526(3) 0.5211(3) 0.0553(15) Uani 1 1 d . . . . .
H41A H 0.756586 0.475352 0.493926 0.083 Uiso 1 1 calc R U . . .
H41B H 0.898086 0.485137 0.517681 0.083 Uiso 1 1 calc R U . . .
H41C H 0.805070 0.447042 0.571443 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1014(4) 0.2721(3) 0.9393(3) 0.0392(10) Uani 1 1 d . . . . .
H15A H 0.104354 0.320736 0.958977 0.059 Uiso 1 1 calc R U . . .
H15B H 0.007457 0.271701 0.933083 0.059 Uiso 1 1 calc R U . . .
H15C H 0.153195 0.264570 0.892780 0.059 Uiso 1 1 calc R U . . .
C47 C 1.0108(4) 0.1387(3) 0.7487(2) 0.0330(8) Uani 1 1 d . . . . .
C9 C 0.6229(5) 0.1736(3) 1.1611(3) 0.0425(10) Uani 1 1 d . . . . .
H9A H 0.629607 0.225606 1.152308 0.064 Uiso 1 1 calc R U . . .
H9B H 0.694046 0.147768 1.191765 0.064 Uiso 1 1 calc R U . . .
H9C H 0.534428 0.173913 1.184978 0.064 Uiso 1 1 calc R U . . .
C51 C 0.9831(6) 0.0604(3) 0.6073(2) 0.0471(12) Uani 1 1 d . . . . .
H51 H 0.962097 0.104937 0.578822 0.056 Uiso 1 1 calc R U . . .
C61 C 1.1826(5) 0.3982(3) 0.6863(3) 0.0386(9) Uani 1 1 d . . . . .
C38 C 0.9047(5) 0.3757(3) 0.4906(2) 0.0382(9) Uani 1 1 d . . . . .
C44 C 0.3953(5) 0.3456(3) 0.4176(3) 0.0438(11) Uani 1 1 d . . . . .
H44A H 0.364116 0.354978 0.468062 0.066 Uiso 1 1 calc R U . . .
H44B H 0.320007 0.339933 0.390609 0.066 Uiso 1 1 calc R U . . .
H44C H 0.428951 0.388127 0.398010 0.066 Uiso 1 1 calc R U . . .
C53 C 0.9078(5) -0.1117(3) 0.6968(3) 0.0438(11) Uani 1 1 d . . . . .
C52 C 0.8939(5) 0.0159(3) 0.6284(3) 0.0432(11) Uani 1 1 d . . . . .
H52 H 0.802836 0.024824 0.616281 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9597(5) 0.3846(3) 0.4133(3) 0.0434(11) Uani 1 1 d . . . . .
H39A H 1.000045 0.334637 0.392847 0.065 Uiso 1 1 calc R U . . .
H39B H 1.028372 0.413524 0.412993 0.065 Uiso 1 1 calc R U . . .
H39C H 0.885766 0.411279 0.384801 0.065 Uiso 1 1 calc R U . . .
C55 C 0.7662(6) -0.0870(4) 0.7337(4) 0.0637(17) Uani 1 1 d . . . . .
H55A H 0.769912 -0.060515 0.778073 0.096 Uiso 1 1 calc R U . . .
H55B H 0.731254 -0.131510 0.744943 0.096 Uiso 1 1 calc R U . . .
H55C H 0.706609 -0.053179 0.701799 0.096 Uiso 1 1 calc R U . . .
C42 C 0.5089(5) 0.2732(3) 0.4116(2) 0.0390(10) Uani 1 1 d . . . . .
C40 C 1.0226(6) 0.3380(4) 0.5345(3) 0.0578(16) Uani 1 1 d . . . . .
H40A H 0.989561 0.332678 0.584335 0.087 Uiso 1 1 calc R U . . .
H40B H 1.088181 0.369073 0.532593 0.087 Uiso 1 1 calc R U . . .
H40C H 1.066085 0.288059 0.514842 0.087 Uiso 1 1 calc R U . . .
C57 C 1.2404(7) 0.0528(3) 0.6176(4) 0.0611(18) Uani 1 1 d . . . . .
C43 C 0.5632(7) 0.2607(5) 0.3329(3) 0.076(2) Uani 1 1 d . . . . .
H43A H 0.598616 0.303603 0.315834 0.114 Uiso 1 1 calc R U . . .
H43B H 0.489979 0.256422 0.303667 0.114 Uiso 1 1 calc R U . . .
H43C H 0.635554 0.214277 0.329030 0.114 Uiso 1 1 calc R U . . .
C54 C 0.9047(8) -0.1592(4) 0.6313(4) 0.0611(16) Uani 1 1 d . . . . .
H54A H 0.840982 -0.129790 0.598540 0.092 Uiso 1 1 calc R U . . .
H54B H 0.876025 -0.204777 0.646616 0.092 Uiso 1 1 calc R U . . .
H54C H 0.995047 -0.173528 0.606835 0.092 Uiso 1 1 calc R U . . .
C56 C 1.0011(7) -0.1604(4) 0.7493(4) 0.0592(15) Uani 1 1 d . . . . .
H56A H 1.088834 -0.182728 0.724271 0.089 Uiso 1 1 calc R U . . .
H56B H 0.960687 -0.200693 0.768542 0.089 Uiso 1 1 calc R U . . .
H56C H 1.013548 -0.129043 0.788658 0.089 Uiso 1 1 calc R U . . .
C58 C 1.3308(7) 0.0362(6) 0.6781(6) 0.089(3) Uani 1 1 d . . . . .
H58A H 1.282759 0.061142 0.721477 0.134 Uiso 1 1 calc R U . . .
H58B H 1.411440 0.054878 0.666024 0.134 Uiso 1 1 calc R U . . .
H58C H 1.357562 -0.018459 0.686387 0.134 Uiso 1 1 calc R U . . .
C45 C 0.4517(8) 0.2074(4) 0.4393(5) 0.075(2) Uani 1 1 d . . . . .
H45A H 0.521781 0.160135 0.433635 0.112 Uiso 1 1 calc R U . . .
H45B H 0.375016 0.204881 0.411882 0.112 Uiso 1 1 calc R U . . .
H45C H 0.421491 0.214974 0.490028 0.112 Uiso 1 1 calc R U . . .
C60 C 1.3075(8) 0.0087(5) 0.5493(4) 0.078(2) Uani 1 1 d . . . . .
H60A H 1.328842 -0.045618 0.559759 0.117 Uiso 1 1 calc R U . . .
H60B H 1.390682 0.023650 0.534115 0.117 Uiso 1 1 calc R U . . .
H60C H 1.245218 0.020041 0.510940 0.117 Uiso 1 1 calc R U . . .
C59 C 1.2115(10) 0.1367(4) 0.5972(5) 0.092(3) Uani 1 1 d . . . . .
H59A H 1.164797 0.145126 0.552719 0.138 Uiso 1 1 calc R U . . .
H59B H 1.296764 0.151901 0.590088 0.138 Uiso 1 1 calc R U . . .
H59C H 1.154437 0.166725 0.635595 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sb2 Sb1 2.8521(3) . ?
Sb2 Sb3 2.8384(3) . ?
Sb2 Fe2 2.6230(6) . ?
Sb1 Sb4 2.8445(3) . ?
Sb1 Fe1 2.6230(5) . ?
Sb3 Sb4 2.8654(3) . ?
Sb3 Fe3 2.6144(6) . ?
Sb4 Fe4 2.6260(6) . ?
Fe2 C19 2.108(4) . ?
Fe2 C21 2.120(3) . ?
Fe2 C20 2.125(3) . ?
Fe2 C18 2.122(4) . ?
Fe2 C22 2.092(3) . ?
Fe2 C16 1.754(4) . ?
Fe2 C17 1.758(4) . ?
Fe1 C4 2.113(3) . ?
Fe1 C5 2.123(3) . ?
Fe1 C3 2.126(4) . ?
Fe1 C6 2.095(4) . ?
Fe1 C7 2.110(4) . ?
Fe1 C2 1.759(4) . ?
Fe1 C1 1.748(4) . ?
Fe3 C37 2.121(4) . ?
Fe3 C36 2.084(4) . ?
Fe3 C33 2.141(4) . ?
Fe3 C35 2.107(4) . ?
Fe3 C34 2.104(4) . ?
Fe3 C32 1.763(4) . ?
Fe3 C31 1.767(4) . ?
Fe4 C49 2.108(4) . ?
Fe4 C48 2.135(4) . ?
Fe4 C50 2.119(4) . ?
Fe4 C46 1.762(5) . ?
Fe4 C47 1.757(5) . ?
Fe4 C51 2.088(5) . ?
Fe4 C52 2.120(5) . ?
O4 C17 1.144(5) . ?
O3 C16 1.154(5) . ?
O2 C2 1.149(5) . ?
O6 C32 1.146(5) . ?
O5 C31 1.140(5) . ?
O7 C46 1.143(6) . ?
O1 C1 1.156(5) . ?
O8 C47 1.150(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.440(5) . ?
C19 C18 1.423(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(5) . ?
C4 C3 1.445(5) . ?
C5 C6 1.440(5) . ?
C5 C12 1.523(5) . ?
C3 C8 1.521(5) . ?
C3 C7 1.425(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.429(5) . ?
C21 C22 1.421(5) . ?
C20 C27 1.525(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.423(6) . ?
C37 C33 1.418(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(5) . ?
C18 C22 1.433(5) . ?
C18 C23 1.517(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.430(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.426(6) . ?
C49 C50 1.408(6) . ?
C27 C29 1.534(6) . ?
C27 C30 1.531(6) . ?
C27 C28 1.535(6) . ?
C8 C11 1.525(6) . ?
C8 C10 1.529(6) . ?
C8 C9 1.542(6) . ?
C22 H22 0.9500 . ?
C48 C53 1.527(7) . ?
C48 C52 1.407(7) . ?
C7 H7 0.9500 . ?
C33 C34 1.439(6) . ?
C33 C38 1.524(6) . ?
C35 C34 1.414(6) . ?
C35 C42 1.518(6) . ?
C50 C51 1.438(8) . ?
C50 C57 1.511(7) . ?
C34 H34 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.532(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.462(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.532(6) . ?
C12 C13 1.536(6) . ?
C12 C15 1.523(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 C24 1.543(6) . ?
C23 C25 1.532(5) . ?
N1 C61 1.123(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C38 1.517(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.398(8) . ?
C38 C39 1.533(6) . ?
C38 C40 1.522(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C42 1.532(7) . ?
C53 C55 1.527(7) . ?
C53 C54 1.528(8) . ?
C53 C56 1.532(9) . ?
C52 H52 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C42 C43 1.539(7) . ?
C42 C45 1.527(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C57 C58 1.492(13) . ?
C57 C60 1.552(8) . ?
C57 C59 1.534(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

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
Sb3 Sb2 Sb1 81.775(9) . . ?
Fe2 Sb2 Sb1 105.595(14) . . ?
Fe2 Sb2 Sb3 102.339(14) . . ?
Sb4 Sb1 Sb2 81.866(9) . . ?
Fe1 Sb1 Sb2 101.449(14) . . ?
Fe1 Sb1 Sb4 104.330(15) . . ?
Sb2 Sb3 Sb4 81.739(9) . . ?
Fe3 Sb3 Sb2 105.565(15) . . ?
Fe3 Sb3 Sb4 104.444(15) . . ?
Sb1 Sb4 Sb3 81.438(9) . . ?
Fe4 Sb4 Sb1 106.666(16) . . ?
Fe4 Sb4 Sb3 105.183(16) . . ?
C19 Fe2 Sb2 148.82(9) . . ?
C19 Fe2 C21 65.91(13) . . ?
C19 Fe2 C20 39.78(13) . . ?
C19 Fe2 C18 39.33(13) . . ?
C21 Fe2 Sb2 86.30(10) . . ?
C21 Fe2 C20 39.33(14) . . ?
C21 Fe2 C18 66.37(13) . . ?
C20 Fe2 Sb2 109.30(10) . . ?
C18 Fe2 Sb2 140.93(10) . . ?
C18 Fe2 C20 66.79(13) . . ?
C22 Fe2 Sb2 101.67(10) . . ?
C22 Fe2 C19 66.10(14) . . ?
C22 Fe2 C21 39.44(13) . . ?
C22 Fe2 C20 66.51(14) . . ?
C22 Fe2 C18 39.76(13) . . ?
C16 Fe2 Sb2 86.21(13) . . ?
C16 Fe2 C19 123.63(16) . . ?
C16 Fe2 C21 137.40(16) . . ?
C16 Fe2 C20 161.92(16) . . ?
C16 Fe2 C18 95.36(16) . . ?
C16 Fe2 C22 102.03(16) . . ?
C16 Fe2 C17 93.77(17) . . ?
C17 Fe2 Sb2 85.94(12) . . ?
C17 Fe2 C19 99.50(15) . . ?
C17 Fe2 C21 127.37(15) . . ?
C17 Fe2 C20 96.49(15) . . ?
C17 Fe2 C18 132.66(15) . . ?
C17 Fe2 C22 162.81(16) . . ?
C4 Fe1 Sb1 146.64(10) . . ?
C4 Fe1 C5 39.09(13) . . ?
C4 Fe1 C3 39.86(13) . . ?
C5 Fe1 Sb1 141.65(10) . . ?
C5 Fe1 C3 66.76(13) . . ?
C3 Fe1 Sb1 106.93(10) . . ?
C6 Fe1 Sb1 101.93(10) . . ?
C6 Fe1 C4 66.10(14) . . ?
C6 Fe1 C5 39.91(14) . . ?
C6 Fe1 C3 66.63(14) . . ?
C6 Fe1 C7 39.48(14) . . ?
C7 Fe1 Sb1 85.01(10) . . ?
C7 Fe1 C4 65.88(14) . . ?
C7 Fe1 C5 66.39(14) . . ?
C7 Fe1 C3 39.33(14) . . ?
C2 Fe1 Sb1 87.48(12) . . ?
C2 Fe1 C4 124.60(16) . . ?
C2 Fe1 C5 95.71(16) . . ?
C2 Fe1 C3 162.43(16) . . ?
C2 Fe1 C6 101.12(17) . . ?
C2 Fe1 C7 136.11(18) . . ?
C1 Fe1 Sb1 86.90(12) . . ?
C1 Fe1 C4 99.53(16) . . ?
C1 Fe1 C5 130.97(16) . . ?
C1 Fe1 C3 98.70(16) . . ?
C1 Fe1 C6 164.45(16) . . ?
C1 Fe1 C7 130.59(17) . . ?
C1 Fe1 C2 91.94(19) . . ?
C37 Fe3 Sb3 86.92(11) . . ?
C37 Fe3 C33 38.88(16) . . ?
C36 Fe3 Sb3 110.85(11) . . ?
C36 Fe3 C37 39.56(16) . . ?
C36 Fe3 C33 66.36(17) . . ?
C36 Fe3 C35 39.90(15) . . ?
C36 Fe3 C34 65.87(15) . . ?
C33 Fe3 Sb3 100.79(11) . . ?
C35 Fe3 Sb3 150.43(11) . . ?
C35 Fe3 C37 66.44(15) . . ?
C35 Fe3 C33 66.81(16) . . ?
C34 Fe3 Sb3 139.80(11) . . ?
C34 Fe3 C37 65.37(15) . . ?
C34 Fe3 C33 39.60(15) . . ?
C34 Fe3 C35 39.25(16) . . ?
C32 Fe3 Sb3 86.07(13) . . ?
C32 Fe3 C37 127.36(19) . . ?
C32 Fe3 C36 96.67(19) . . ?
C32 Fe3 C33 162.99(19) . . ?
C32 Fe3 C35 99.69(17) . . ?
C32 Fe3 C34 133.70(17) . . ?
C32 Fe3 C31 93.29(19) . . ?
C31 Fe3 Sb3 90.04(12) . . ?
C31 Fe3 C37 138.82(17) . . ?
C31 Fe3 C36 157.36(16) . . ?
C31 Fe3 C33 102.19(17) . . ?
C31 Fe3 C35 118.27(16) . . ?
C31 Fe3 C34 92.67(16) . . ?
C49 Fe4 Sb4 149.06(13) . . ?
C49 Fe4 C48 39.27(17) . . ?
C49 Fe4 C50 38.91(17) . . ?
C49 Fe4 C52 65.28(18) . . ?
C48 Fe4 Sb4 111.13(12) . . ?
C50 Fe4 Sb4 135.46(15) . . ?
C50 Fe4 C48 65.91(17) . . ?
C50 Fe4 C52 66.1(2) . . ?
C46 Fe4 Sb4 91.27(15) . . ?
C46 Fe4 C49 99.92(19) . . ?
C46 Fe4 C48 96.7(2) . . ?
C46 Fe4 C50 133.0(2) . . ?
C46 Fe4 C51 161.8(2) . . ?
C46 Fe4 C52 126.5(2) . . ?
C47 Fe4 Sb4 85.95(13) . . ?
C47 Fe4 C49 122.63(18) . . ?
C47 Fe4 C48 161.66(18) . . ?
C47 Fe4 C50 97.42(19) . . ?
C47 Fe4 C46 89.3(2) . . ?
C47 Fe4 C51 107.5(2) . . ?
C47 Fe4 C52 143.1(2) . . ?
C51 Fe4 Sb4 96.57(16) . . ?
C51 Fe4 C49 65.51(18) . . ?
C51 Fe4 C48 65.20(18) . . ?
C51 Fe4 C50 40.0(2) . . ?
C51 Fe4 C52 38.8(2) . . ?
C52 Fe4 Sb4 84.84(13) . . ?
C52 Fe4 C48 38.63(18) . . ?
Fe2 C19 H19 124.7 . . ?
C20 C19 Fe2 70.8(2) . . ?
C20 C19 H19 125.3 . . ?
C18 C19 Fe2 70.9(2) . . ?
C18 C19 H19 125.3 . . ?
C18 C19 C20 109.4(3) . . ?
Fe1 C4 H4 125.0 . . ?
C5 C4 Fe1 70.8(2) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 C3 109.5(3) . . ?
C3 C4 Fe1 70.53(19) . . ?
C3 C4 H4 125.2 . . ?
C4 C5 Fe1 70.07(19) . . ?
C4 C5 C6 106.9(3) . . ?
C4 C5 C12 126.0(3) . . ?
C6 C5 Fe1 69.0(2) . . ?
C6 C5 C12 126.6(3) . . ?
C12 C5 Fe1 132.4(3) . . ?
C4 C3 Fe1 69.61(19) . . ?
C4 C3 C8 126.6(3) . . ?
C8 C3 Fe1 132.1(3) . . ?
C7 C3 Fe1 69.7(2) . . ?
C7 C3 C4 106.3(3) . . ?
C7 C3 C8 126.6(3) . . ?
Fe2 C21 H21 126.1 . . ?
C20 C21 Fe2 70.50(19) . . ?
C20 C21 H21 125.8 . . ?
C22 C21 Fe2 69.20(19) . . ?
C22 C21 H21 125.8 . . ?
C22 C21 C20 108.5(3) . . ?
C19 C20 Fe2 69.47(19) . . ?
C19 C20 C27 127.0(3) . . ?
C21 C20 Fe2 70.17(19) . . ?
C21 C20 C19 106.6(3) . . ?
C21 C20 C27 125.9(3) . . ?
C27 C20 Fe2 131.3(3) . . ?
Fe3 C37 H37 125.9 . . ?
C36 C37 Fe3 68.8(2) . . ?
C36 C37 H37 125.5 . . ?
C33 C37 Fe3 71.3(2) . . ?
C33 C37 H37 125.5 . . ?
C33 C37 C36 109.0(3) . . ?
Fe1 C6 H6 123.8 . . ?
C5 C6 Fe1 71.1(2) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 Fe1 70.8(2) . . ?
C7 C6 C5 108.2(3) . . ?
C7 C6 H6 125.9 . . ?
C19 C18 Fe2 69.8(2) . . ?
C19 C18 C22 106.6(3) . . ?
C19 C18 C23 125.5(3) . . ?
C22 C18 Fe2 69.0(2) . . ?
C22 C18 C23 127.7(3) . . ?
C23 C18 Fe2 130.0(2) . . ?
Fe3 C36 H36 123.4 . . ?
C37 C36 Fe3 71.6(2) . . ?
C37 C36 H36 125.7 . . ?
C37 C36 C35 108.5(3) . . ?
C35 C36 Fe3 70.9(2) . . ?
C35 C36 H36 125.7 . . ?
Fe4 C49 H49 124.0 . . ?
C48 C49 Fe4 71.4(2) . . ?
C48 C49 H49 125.3 . . ?
C50 C49 Fe4 70.9(3) . . ?
C50 C49 H49 125.3 . . ?
C50 C49 C48 109.5(4) . . ?
C20 C27 C29 111.7(3) . . ?
C20 C27 C30 110.8(3) . . ?
C20 C27 C28 106.3(3) . . ?
C29 C27 C28 109.1(3) . . ?
C30 C27 C29 109.2(3) . . ?
C30 C27 C28 109.6(3) . . ?
C3 C8 C11 111.3(3) . . ?
C3 C8 C10 111.2(3) . . ?
C3 C8 C9 106.7(3) . . ?
C11 C8 C10 109.8(4) . . ?
C11 C8 C9 108.4(4) . . ?
C10 C8 C9 109.4(4) . . ?
Fe2 C22 H22 123.4 . . ?
C21 C22 Fe2 71.4(2) . . ?
C21 C22 C18 108.9(3) . . ?
C21 C22 H22 125.6 . . ?
C18 C22 Fe2 71.3(2) . . ?
C18 C22 H22 125.6 . . ?
C49 C48 Fe4 69.3(2) . . ?
C49 C48 C53 126.6(4) . . ?
C53 C48 Fe4 132.6(3) . . ?
C52 C48 Fe4 70.1(3) . . ?
C52 C48 C49 107.2(4) . . ?
C52 C48 C53 125.6(4) . . ?
Fe1 C7 H7 125.5 . . ?
C3 C7 Fe1 70.9(2) . . ?
C3 C7 H7 125.5 . . ?
C6 C7 Fe1 69.7(2) . . ?
C6 C7 C3 109.1(3) . . ?
C6 C7 H7 125.5 . . ?
O3 C16 Fe2 177.5(4) . . ?
C37 C33 Fe3 69.8(2) . . ?
C37 C33 C34 106.0(4) . . ?
C37 C33 C38 128.0(4) . . ?
C34 C33 Fe3 68.8(2) . . ?
C34 C33 C38 125.4(4) . . ?
C38 C33 Fe3 132.8(3) . . ?
C36 C35 Fe3 69.2(2) . . ?
C36 C35 C42 127.7(4) . . ?
C34 C35 Fe3 70.3(2) . . ?
C34 C35 C36 106.4(3) . . ?
C34 C35 C42 125.6(4) . . ?
C42 C35 Fe3 130.3(3) . . ?
O2 C2 Fe1 178.1(4) . . ?
C49 C50 Fe4 70.1(2) . . ?
C49 C50 C51 105.8(4) . . ?
C49 C50 C57 127.9(5) . . ?
C51 C50 Fe4 68.8(3) . . ?
C51 C50 C57 126.0(5) . . ?
C57 C50 Fe4 130.8(4) . . ?
Fe3 C34 H34 124.6 . . ?
C33 C34 Fe3 71.6(2) . . ?
C33 C34 H34 124.9 . . ?
C35 C34 Fe3 70.5(2) . . ?
C35 C34 C33 110.1(3) . . ?
C35 C34 H34 124.9 . . ?
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 . . ?
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 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
O4 C17 Fe2 177.9(3) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C5 C12 C14 111.7(3) . . ?
C5 C12 C13 105.9(3) . . ?
C14 C12 C13 108.8(3) . . ?
C15 C12 C5 111.5(3) . . ?
C15 C12 C14 109.5(4) . . ?
C15 C12 C13 109.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C32 Fe3 177.2(4) . . ?
C18 C23 C26 111.2(3) . . ?
C18 C23 C24 107.4(3) . . ?
C18 C23 C25 110.8(3) . . ?
C26 C23 C24 108.4(3) . . ?
C25 C23 C26 110.4(3) . . ?
C25 C23 C24 108.4(3) . . ?
O5 C31 Fe3 176.2(3) . . ?
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 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C46 Fe4 175.8(4) . . ?
O1 C1 Fe1 177.9(4) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C47 Fe4 176.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Fe4 C51 H51 123.1 . . ?
C50 C51 Fe4 71.2(3) . . ?
C50 C51 H51 125.4 . . ?
C52 C51 Fe4 71.9(3) . . ?
C52 C51 C50 109.1(4) . . ?
C52 C51 H51 125.4 . . ?
N1 C61 C62 179.0(6) . . ?
C33 C38 C39 107.2(4) . . ?
C41 C38 C33 111.2(4) . . ?
C41 C38 C39 109.7(4) . . ?
C41 C38 C40 110.1(5) . . ?
C40 C38 C33 110.3(4) . . ?
C40 C38 C39 108.3(4) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C48 C53 C54 107.4(4) . . ?
C48 C53 C56 110.8(4) . . ?
C55 C53 C48 111.9(4) . . ?
C55 C53 C54 109.6(5) . . ?
C55 C53 C56 108.6(5) . . ?
C54 C53 C56 108.5(5) . . ?
Fe4 C52 H52 125.2 . . ?
C48 C52 Fe4 71.3(3) . . ?
C48 C52 H52 125.8 . . ?
C51 C52 Fe4 69.3(3) . . ?
C51 C52 C48 108.4(4) . . ?
C51 C52 H52 125.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 C42 C44 111.3(4) . . ?
C35 C42 C43 105.5(4) . . ?
C35 C42 C45 111.8(4) . . ?
C44 C42 C43 109.5(5) . . ?
C45 C42 C44 108.2(5) . . ?
C45 C42 C43 110.5(6) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C57 C60 105.5(5) . . ?
C50 C57 C59 111.8(6) . . ?
C58 C57 C50 111.1(5) . . ?
C58 C57 C60 111.4(7) . . ?
C58 C57 C59 110.6(7) . . ?
C59 C57 C60 106.3(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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 C19 C20 C21 -60.7(2) . . . . ?
Fe2 C19 C20 C27 126.8(4) . . . . ?
Fe2 C19 C18 C22 59.4(2) . . . . ?
Fe2 C19 C18 C23 -125.4(3) . . . . ?
Fe2 C21 C20 C19 60.2(2) . . . . ?
Fe2 C21 C20 C27 -127.2(4) . . . . ?
Fe2 C21 C22 C18 -61.7(2) . . . . ?
Fe2 C20 C27 C29 78.4(4) . . . . ?
Fe2 C20 C27 C30 -43.6(5) . . . . ?
Fe2 C20 C27 C28 -162.6(3) . . . . ?
Fe2 C18 C22 C21 61.8(2) . . . . ?
Fe2 C18 C23 C26 -47.3(4) . . . . ?
Fe2 C18 C23 C24 -165.8(3) . . . . ?
Fe2 C18 C23 C25 76.0(4) . . . . ?
Fe1 C4 C5 C6 -59.4(2) . . . . ?
Fe1 C4 C5 C12 128.5(4) . . . . ?
Fe1 C4 C3 C8 -128.0(4) . . . . ?
Fe1 C4 C3 C7 60.4(2) . . . . ?
Fe1 C5 C6 C7 -61.4(2) . . . . ?
Fe1 C5 C12 C14 48.2(5) . . . . ?
Fe1 C5 C12 C13 166.5(3) . . . . ?
Fe1 C5 C12 C15 -74.6(5) . . . . ?
Fe1 C3 C8 C11 -77.7(4) . . . . ?
Fe1 C3 C8 C10 45.1(5) . . . . ?
Fe1 C3 C8 C9 164.3(3) . . . . ?
Fe1 C3 C7 C6 59.4(3) . . . . ?
Fe1 C6 C7 C3 -60.2(3) . . . . ?
Fe3 C37 C36 C35 61.6(3) . . . . ?
Fe3 C37 C33 C34 -59.6(3) . . . . ?
Fe3 C37 C33 C38 129.2(4) . . . . ?
Fe3 C36 C35 C34 60.8(3) . . . . ?
Fe3 C36 C35 C42 -125.5(4) . . . . ?
Fe3 C33 C34 C35 -60.2(3) . . . . ?
Fe3 C33 C38 C41 -34.5(6) . . . . ?
Fe3 C33 C38 C39 -154.4(4) . . . . ?
Fe3 C33 C38 C40 87.9(5) . . . . ?
Fe3 C35 C34 C33 60.8(3) . . . . ?
Fe3 C35 C42 C44 49.8(6) . . . . ?
Fe3 C35 C42 C43 168.5(5) . . . . ?
Fe3 C35 C42 C45 -71.4(6) . . . . ?
Fe4 C49 C48 C53 -128.4(4) . . . . ?
Fe4 C49 C48 C52 60.2(3) . . . . ?
Fe4 C49 C50 C51 -59.9(3) . . . . ?
Fe4 C49 C50 C57 126.8(5) . . . . ?
Fe4 C48 C53 C55 43.7(7) . . . . ?
Fe4 C48 C53 C54 164.1(4) . . . . ?
Fe4 C48 C53 C56 -77.6(6) . . . . ?
Fe4 C48 C52 C51 59.6(3) . . . . ?
Fe4 C50 C51 C52 -62.2(3) . . . . ?
Fe4 C50 C57 C58 60.0(8) . . . . ?
Fe4 C50 C57 C60 -179.1(5) . . . . ?
Fe4 C50 C57 C59 -64.0(8) . . . . ?
Fe4 C51 C52 C48 -60.9(3) . . . . ?
C19 C20 C27 C29 -16.0(5) . . . . ?
C19 C20 C27 C30 -138.0(4) . . . . ?
C19 C20 C27 C28 103.0(4) . . . . ?
C19 C18 C22 Fe2 -60.0(2) . . . . ?
C19 C18 C22 C21 1.8(4) . . . . ?
C19 C18 C23 C26 45.3(5) . . . . ?
C19 C18 C23 C24 -73.2(4) . . . . ?
C19 C18 C23 C25 168.6(3) . . . . ?
C4 C5 C6 Fe1 60.1(2) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C4 C5 C12 C14 -47.1(5) . . . . ?
C4 C5 C12 C13 71.2(5) . . . . ?
C4 C5 C12 C15 -169.9(4) . . . . ?
C4 C3 C8 C11 17.3(5) . . . . ?
C4 C3 C8 C10 140.0(4) . . . . ?
C4 C3 C8 C9 -100.8(5) . . . . ?
C4 C3 C7 Fe1 -60.4(2) . . . . ?
C4 C3 C7 C6 -0.9(4) . . . . ?
C5 C4 C3 Fe1 -60.4(2) . . . . ?
C5 C4 C3 C8 171.7(3) . . . . ?
C5 C4 C3 C7 0.1(4) . . . . ?
C5 C6 C7 Fe1 61.6(3) . . . . ?
C5 C6 C7 C3 1.4(4) . . . . ?
C3 C4 C5 Fe1 60.2(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C5 C12 -171.3(3) . . . . ?
C21 C20 C27 C29 172.9(4) . . . . ?
C21 C20 C27 C30 50.9(5) . . . . ?
C21 C20 C27 C28 -68.1(5) . . . . ?
C20 C19 C18 Fe2 -60.5(2) . . . . ?
C20 C19 C18 C22 -1.1(4) . . . . ?
C20 C19 C18 C23 174.1(3) . . . . ?
C20 C21 C22 Fe2 59.8(2) . . . . ?
C20 C21 C22 C18 -1.9(4) . . . . ?
C37 C36 C35 Fe3 -62.1(3) . . . . ?
C37 C36 C35 C34 -1.3(4) . . . . ?
C37 C36 C35 C42 172.4(4) . . . . ?
C37 C33 C34 Fe3 60.2(3) . . . . ?
C37 C33 C34 C35 0.1(4) . . . . ?
C37 C33 C38 C41 -131.8(5) . . . . ?
C37 C33 C38 C39 108.4(5) . . . . ?
C37 C33 C38 C40 -9.4(6) . . . . ?
C6 C5 C12 C14 142.3(4) . . . . ?
C6 C5 C12 C13 -99.4(4) . . . . ?
C6 C5 C12 C15 19.5(5) . . . . ?
C18 C19 C20 Fe2 60.6(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C18 C19 C20 C27 -172.6(3) . . . . ?
C36 C37 C33 Fe3 58.7(3) . . . . ?
C36 C37 C33 C34 -0.9(4) . . . . ?
C36 C37 C33 C38 -172.1(4) . . . . ?
C36 C35 C34 Fe3 -60.1(3) . . . . ?
C36 C35 C34 C33 0.7(4) . . . . ?
C36 C35 C42 C44 143.6(4) . . . . ?
C36 C35 C42 C43 -97.7(6) . . . . ?
C36 C35 C42 C45 22.5(7) . . . . ?
C49 C48 C53 C55 138.7(5) . . . . ?
C49 C48 C53 C54 -101.0(6) . . . . ?
C49 C48 C53 C56 17.4(6) . . . . ?
C49 C48 C52 Fe4 -59.7(3) . . . . ?
C49 C48 C52 C51 -0.1(5) . . . . ?
C49 C50 C51 Fe4 60.8(3) . . . . ?
C49 C50 C51 C52 -1.4(5) . . . . ?
C49 C50 C57 C58 -35.9(8) . . . . ?
C49 C50 C57 C60 85.0(8) . . . . ?
C49 C50 C57 C59 -159.9(6) . . . . ?
C8 C3 C7 Fe1 128.1(4) . . . . ?
C8 C3 C7 C6 -172.5(3) . . . . ?
C22 C21 C20 Fe2 -59.0(2) . . . . ?
C22 C21 C20 C19 1.2(4) . . . . ?
C22 C21 C20 C27 173.8(3) . . . . ?
C22 C18 C23 C26 -140.6(4) . . . . ?
C22 C18 C23 C24 101.0(4) . . . . ?
C22 C18 C23 C25 -17.3(5) . . . . ?
C48 C49 C50 Fe4 61.3(3) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C48 C49 C50 C57 -171.9(5) . . . . ?
C7 C3 C8 C11 -172.8(4) . . . . ?
C7 C3 C8 C10 -50.1(5) . . . . ?
C7 C3 C8 C9 69.1(5) . . . . ?
C33 C37 C36 Fe3 -60.3(3) . . . . ?
C33 C37 C36 C35 1.4(5) . . . . ?
C50 C49 C48 Fe4 -61.0(3) . . . . ?
C50 C49 C48 C53 170.5(4) . . . . ?
C50 C49 C48 C52 -0.8(5) . . . . ?
C50 C51 C52 Fe4 61.8(3) . . . . ?
C50 C51 C52 C48 0.9(5) . . . . ?
C34 C33 C38 C41 58.6(6) . . . . ?
C34 C33 C38 C39 -61.3(6) . . . . ?
C34 C33 C38 C40 -179.0(4) . . . . ?
C34 C35 C42 C44 -43.8(6) . . . . ?
C34 C35 C42 C43 74.8(6) . . . . ?
C34 C35 C42 C45 -165.0(5) . . . . ?
C12 C5 C6 Fe1 -127.9(4) . . . . ?
C12 C5 C6 C7 170.7(3) . . . . ?
C23 C18 C22 Fe2 125.0(4) . . . . ?
C23 C18 C22 C21 -173.2(3) . . . . ?
C51 C50 C57 C58 152.1(6) . . . . ?
C51 C50 C57 C60 -87.0(7) . . . . ?
C51 C50 C57 C59 28.1(8) . . . . ?
C38 C33 C34 Fe3 -128.2(4) . . . . ?
C38 C33 C34 C35 171.6(4) . . . . ?
C53 C48 C52 Fe4 128.8(4) . . . . ?
C53 C48 C52 C51 -171.5(4) . . . . ?
C52 C48 C53 C55 -51.5(7) . . . . ?
C52 C48 C53 C54 68.9(6) . . . . ?
C52 C48 C53 C56 -172.8(5) . . . . ?
C42 C35 C34 Fe3 126.1(4) . . . . ?
C42 C35 C34 C33 -173.1(4) . . . . ?
C57 C50 C51 Fe4 -125.8(5) . . . . ?
C57 C50 C51 C52 172.0(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.239
_oxdiff_exptl_absorpt_empirical_full_min 0.550
_vrf_RADNT01_heve209_b_ap_abs_gaus 
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: The radiation type used was Cu K\b.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_heve351_ap_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2120096'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Sb, Al C36 F46 O3, 1[CH2Cl2]'
_chemical_formula_sum            'C57 H32 Al Cl2 F46 O3 Sb'
_chemical_formula_weight         1858.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         AlC57Cl2F46H32O3Sb
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0472(2)
_cell_length_b                   14.3850(2)
_cell_length_c                   17.8721(4)
_cell_angle_alpha                90.162(2)
_cell_angle_beta                 100.136(2)
_cell_angle_gamma                105.0430(10)
_cell_volume                     3184.65(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8240
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    6.039
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -7 -1 0.0937
0 0 11 0.0236
8 -5 -5 0.1099
0 0 -11 0.0394
-1 -2 -11 0.0217
0 3 11 0.0544
1 6 -8 0.0909
1 -8 -4 0.0795
-8 2 -2 0.1237
0 8 4 0.1058
8 -6 -1 0.1011
0 -9 0 0.0891
-8 2 1 0.1297
7 -7 -1 0.0890
0 9 0 0.1026

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
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
7.4013 -6.5001 -1.3790 0.0430 0.1529 0.9873
-0.0452 0.0878 11.4106 -0.9434 0.3317 -0.0082
7.5344 -4.9375 -5.4772 0.4201 0.1797 0.8895
0.2518 -0.3168 -11.4407 0.9428 -0.3312 0.0390
-0.5609 -1.7778 -10.8524 0.8514 -0.5185 0.0798
-0.3057 2.6989 10.8135 -0.8361 0.5083 -0.2064
0.7176 6.2625 -8.4791 0.8553 0.3547 -0.3777
0.7302 -8.4872 -4.0554 0.1467 -0.7584 0.6350
-7.9266 1.8335 -2.0396 0.1261 -0.6968 -0.7061
-0.0522 8.2317 4.1795 -0.1556 0.8083 -0.5679
7.6581 -6.0390 -1.3987 0.0581 0.2168 0.9745
0.4213 -9.0978 -0.4361 -0.1706 -0.7364 0.6547
-8.4489 2.1277 1.3573 -0.1540 -0.6264 -0.7642
7.0958 -6.9362 -0.8752 -0.0121 0.1002 0.9949
0.3152 8.8882 0.3168 0.1835 0.7890 -0.5864

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41998
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.264
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  83.00   0.50    0.10    --   62.52-135.00 -52.00  118
  2  ω     36.00  61.00   0.50    0.10    --   62.52-135.00 127.00   50
  3  ω    -74.00 -22.00   0.50    0.10    --  -63.96 135.00  13.00  104
  4  ω    -75.00 -21.00   0.50    0.10    --  -63.96 135.00-166.00  108
  5  ω   -104.00 -39.00   0.50    0.10    --  -70.22 135.00-166.00  130
  6  ω   -103.00 -38.00   0.50    0.10    --  -70.22 135.00  13.00  130
  7  ω     72.00 107.00   0.50    0.10    --   73.14-135.00 -52.00   70
  8  ω     64.00 106.00   0.50    0.10    --   73.14-135.00 127.00   84
  9  ω     82.00 108.00   0.50    0.10    --   75.28-135.00 127.00   52
 10  ω     72.00 107.00   0.50    0.10    --   75.28 135.00  13.00   70
 11  ω     72.00  98.00   0.50    0.10    --   75.28 135.00-166.00   52
 12  ω     83.00 109.00   0.50    0.10    --   75.28-135.00 -52.00   52
 13  ω     37.00  69.00   0.50    0.10    --   34.00  77.00   6.87   64
 14  ω     37.00  62.00   0.50    0.10    --   34.00  77.00-177.85   50
 15  ω    -74.00 -47.00   0.50    0.10    --  -38.00 -74.00-179.62   54
 16  ω     48.00  77.00   0.50    0.10    --   46.00  79.00 120.57   58
 17  ω     66.00  92.00   0.50    0.10    --   58.00  69.00 -67.43   52
 18  ω   -104.00 -74.00   0.50    0.10    --  -62.00 -58.00  24.45   60
 19  ω   -107.00 -76.00   0.50    0.10    --  -66.00 -57.00 162.44   62
 20  ω   -109.00 -80.00   0.50    0.10    --  -66.00 -39.00-149.65   58
 21  ω   -108.00 -78.00   0.50    0.10    --  -66.00 -58.00  83.59   60
 22  ω   -108.00 -76.00   0.50    0.10    --  -66.00 -54.00 -12.06   64
 23  ω   -106.00 -76.00   0.50    0.10    --  -70.00 -74.00 151.80   60
 24  ω   -115.00 -84.00   0.50    0.10    --  -70.00 -39.00-174.71   62
 25  ω   -114.00 -83.00   0.50    0.10    --  -70.00 -40.00  91.63   62
 26  ω   -113.00 -80.00   0.50    0.10    --  -70.00 -54.00 -49.25   66
 27  ω     30.00 102.00   0.50    0.10    --   73.14-125.00   0.00  144
 28  ω     36.00 111.00   0.50    0.10    --   73.14   0.00 150.00  150
 29  ω     38.00 112.00   0.50    0.10    --   75.28   0.00 -90.00  148
 30  ω     33.00 104.00   0.50    0.10    --   75.28-125.00-120.00  142
 31  ω     32.00 104.00   0.50    0.10    --   75.28-125.00 -30.00  144
 32  ω   -110.00 -77.00   0.50    0.10    --  -75.50 -79.00  51.76   66
 33  ω     88.00 125.00   0.50    0.10    --   77.54  36.00 -20.05   74
 34  ω     34.00 103.00   0.50    0.10    --   77.54-118.00  34.26  138
 35  ω     67.00 123.00   0.50    0.10    --   77.54  23.00 172.93  112
 36  ω     34.00 107.00   0.50    0.10    --   77.54-127.00 174.21  146
 37  ω     98.00 124.00   0.50    0.10    --   77.54  36.00 -57.12   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107744000
_diffrn_orient_matrix_UB_12      0.0232157000
_diffrn_orient_matrix_UB_13      -0.0828105000
_diffrn_orient_matrix_UB_21      0.0999686000
_diffrn_orient_matrix_UB_22      0.0841942000
_diffrn_orient_matrix_UB_23      0.0288142000
_diffrn_orient_matrix_UB_31      0.0731913000
_diffrn_orient_matrix_UB_32      -0.0685730000
_diffrn_orient_matrix_UB_33      0.0000972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11866
_reflns_number_total             12196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+2.9392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C7(H7A,H7B,
 H7C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.96149(2) 0.10928(2) 0.78684(2) 0.01803(5) Uani 1 1 d . . . . .
Al1 Al 0.37604(5) 0.72926(4) 0.71104(3) 0.01323(12) Uani 1 1 d . . . . .
F33 F 0.20219(10) 0.78211(8) 0.56603(7) 0.0177(2) Uani 1 1 d . . . . .
F12 F 0.39897(9) 0.79282(9) 0.53651(7) 0.0190(3) Uani 1 1 d . . . . .
F42 F 0.29393(10) 0.50213(9) 0.68253(7) 0.0198(3) Uani 1 1 d . . . . .
F1 F 0.44737(9) 0.67502(8) 0.66500(7) 0.0170(2) Uani 1 1 d . . . . .
F3 F 0.57586(10) 0.91004(9) 0.79228(7) 0.0191(3) Uani 1 1 d . . . . .
F9 F 0.26796(10) 0.97923(9) 0.66096(8) 0.0237(3) Uani 1 1 d . . . . .
F46 F 0.18443(10) 0.64945(9) 0.45360(7) 0.0198(3) Uani 1 1 d . . . . .
F32 F 0.04686(10) 0.68021(9) 0.51989(7) 0.0202(3) Uani 1 1 d . . . . .
F11 F 0.37479(10) 0.95737(9) 0.55234(7) 0.0213(3) Uani 1 1 d . . . . .
F31 F 0.35954(11) 0.44541(9) 0.87305(8) 0.0265(3) Uani 1 1 d . . . . .
F13 F 0.50999(11) 0.71937(9) 0.45694(7) 0.0244(3) Uani 1 1 d . . . . .
F41 F 0.09934(11) 0.48106(9) 0.68145(8) 0.0238(3) Uani 1 1 d . . . . .
F10 F 0.51760(10) 1.06790(9) 0.60423(7) 0.0209(3) Uani 1 1 d . . . . .
F38 F 0.06213(10) 0.61816(10) 0.76371(7) 0.0238(3) Uani 1 1 d . . . . .
F18 F 0.24855(10) 0.57597(9) 0.83214(7) 0.0213(3) Uani 1 1 d . . . . .
F40 F 0.00087(10) 0.51303(9) 0.57892(7) 0.0236(3) Uani 1 1 d . . . . .
F34 F 0.13076(10) 0.80425(9) 0.69778(7) 0.0220(3) Uani 1 1 d . . . . .
F44 F 0.40159(11) 0.43886(10) 0.45756(8) 0.0271(3) Uani 1 1 d . . . . .
F2 F 0.62184(10) 1.05018(9) 0.74169(7) 0.0207(3) Uani 1 1 d . . . . .
F17 F 0.32742(11) 0.56942(9) 0.95007(7) 0.0234(3) Uani 1 1 d . . . . .
F26 F 0.61141(10) 0.76250(10) 0.91830(7) 0.0236(3) Uani 1 1 d . . . . .
F4 F 0.38316(10) 0.94622(9) 0.80777(7) 0.0221(3) Uani 1 1 d . . . . .
F16 F 0.72613(10) 0.94681(9) 0.70625(7) 0.0226(3) Uani 1 1 d . . . . .
F25 F 0.53055(11) 0.65595(10) 0.98915(7) 0.0242(3) Uani 1 1 d . . . . .
F36 F -0.11252(10) 0.65388(10) 0.60191(8) 0.0276(3) Uani 1 1 d . . . . .
F27 F 0.61272(10) 0.70694(9) 0.78634(7) 0.0214(3) Uani 1 1 d . . . . .
F19 F 0.25649(11) 0.76700(10) 0.86328(8) 0.0251(3) Uani 1 1 d . . . . .
F5 F 0.52497(11) 1.06243(10) 0.85279(8) 0.0281(3) Uani 1 1 d . . . . .
F14 F 0.72959(11) 0.75539(10) 0.49808(8) 0.0282(3) Uani 1 1 d . . . . .
F23 F 0.48900(11) 0.87598(9) 0.92914(8) 0.0270(3) Uani 1 1 d . . . . .
F37 F -0.06729(11) 0.72392(11) 0.71528(8) 0.0295(3) Uani 1 1 d . . . . .
F43 F 0.39967(11) 0.41422(10) 0.60947(8) 0.0277(3) Uani 1 1 d . . . . .
F24 F 0.54376(12) 0.82786(11) 1.04051(7) 0.0297(3) Uani 1 1 d . . . . .
F35 F 0.02233(11) 0.82338(10) 0.59569(8) 0.0259(3) Uani 1 1 d . . . . .
F20 F 0.18686(11) 0.66748(11) 0.94276(8) 0.0298(3) Uani 1 1 d . . . . .
F45 F 0.29585(11) 0.56204(10) 0.38492(7) 0.0244(3) Uani 1 1 d . . . . .
F8 F 0.33987(11) 1.11584(10) 0.61548(8) 0.0269(3) Uani 1 1 d . . . . .
F6 F 0.49199(12) 1.16740(9) 0.73499(8) 0.0290(3) Uani 1 1 d . . . . .
F39 F -0.08549(10) 0.52377(10) 0.69906(8) 0.0276(3) Uani 1 1 d . . . . .
F7 F 0.33957(12) 1.10934(10) 0.77340(8) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.23827(11) 0.67064(10) 0.68761(8) 0.0150(3) Uani 1 1 d . . . . .
O1 O 0.39503(11) 0.84811(10) 0.68283(8) 0.0147(3) Uani 1 1 d . . . . .
F15 F 0.83144(10) 0.87169(11) 0.62426(8) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.41922(12) 0.72943(10) 0.80938(8) 0.0160(3) Uani 1 1 d . . . . .
F21 F 0.35658(12) 0.71753(12) 1.04854(8) 0.0339(3) Uani 1 1 d . . . . .
F28 F 0.70010(12) 0.58277(11) 0.73348(9) 0.0347(3) Uani 1 1 d . . . . .
F30 F 0.45211(13) 0.32607(10) 0.82092(9) 0.0351(3) Uani 1 1 d . . . . .
F29 F 0.62422(15) 0.38944(12) 0.75072(10) 0.0420(4) Uani 1 1 d . . . . .
F22 F 0.32821(13) 0.84884(11) 0.99903(9) 0.0368(4) Uani 1 1 d . . . . .
C44 C 0.44447(18) 0.48552(16) 0.84091(12) 0.0207(4) Uani 1 1 d . . . . .
C28 C 0.50628(16) 0.81838(15) 0.56015(12) 0.0166(4) Uani 1 1 d . . . . .
C32 C 0.66594(17) 0.89374(15) 0.64430(12) 0.0178(4) Uani 1 1 d . . . . .
C52 C 0.28513(17) 0.51605(15) 0.60776(12) 0.0176(4) Uani 1 1 d . . . . .
C27 C 0.55434(16) 0.88034(14) 0.62438(12) 0.0151(4) Uani 1 1 d . . . . .
C56 C 0.23242(17) 0.59028(15) 0.49580(12) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.48028(16) 0.91985(14) 0.66832(11) 0.0145(4) Uani 1 1 d . . . . .
C51 C 0.22546(16) 0.57747(14) 0.57216(12) 0.0157(4) Uani 1 1 d . . . . .
C26 C 0.43442(17) 0.99585(15) 0.61963(12) 0.0168(4) Uani 1 1 d . . . . .
C34 C 0.32302(18) 0.62652(15) 0.88971(12) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.43371(17) 0.66405(15) 0.86351(12) 0.0165(4) Uani 1 1 d . . . . .
C50 C 0.06955(17) 0.55356(15) 0.64334(12) 0.0182(4) Uani 1 1 d . . . . .
C55 C 0.29141(17) 0.54519(16) 0.45764(12) 0.0191(4) Uani 1 1 d . . . . .
C29 C 0.56276(18) 0.77685(15) 0.51774(12) 0.0187(4) Uani 1 1 d . . . . .
C39 C 0.48117(17) 0.58502(15) 0.83471(12) 0.0170(4) Uani 1 1 d . . . . .
C30 C 0.67326(18) 0.79455(16) 0.53846(13) 0.0210(4) Uani 1 1 d . . . . .
C15 C 0.97971(18) 0.10829(16) 0.92723(12) 0.0190(4) Uani 1 1 d . . . . .
C22 C 0.53791(17) 0.97242(15) 0.74665(12) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.89398(17) 0.02304(15) 0.90599(12) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.78098(18) 0.01159(18) 0.91876(14) 0.0247(5) Uani 1 1 d . . . . .
H19A H 0.735072 -0.050759 0.896158 0.037 Uiso 1 1 calc R U . . .
H19B H 0.753130 0.063558 0.894937 0.037 Uiso 1 1 calc R U . . .
H19C H 0.780848 0.014500 0.973530 0.037 Uiso 1 1 calc R U . . .
C13 C 0.93600(18) -0.04663(16) 0.87523(12) 0.0194(4) Uani 1 1 d . . . . .
C53 C 0.34344(18) 0.46998(15) 0.57054(13) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.88925(19) 0.18577(17) 0.65837(13) 0.0233(5) Uani 1 1 d . . . . .
C40 C 0.56816(17) 0.61412(16) 0.79658(12) 0.0188(4) Uani 1 1 d . . . . .
C46 C 0.12191(16) 0.71110(15) 0.58403(12) 0.0161(4) Uani 1 1 d . . . . .
C43 C 0.4919(2) 0.42051(17) 0.81284(14) 0.0254(5) Uani 1 1 d . . . . .
C25 C 0.36235(18) 1.04380(16) 0.65861(13) 0.0201(4) Uani 1 1 d . . . . .
C54 C 0.34612(18) 0.48352(16) 0.49485(13) 0.0206(4) Uani 1 1 d . . . . .
C12 C 1.04765(18) -0.00581(16) 0.87651(12) 0.0193(4) Uani 1 1 d . . . . .
C49 C 0.00419(17) 0.59406(16) 0.69318(13) 0.0204(4) Uani 1 1 d . . . . .
C38 C 0.51408(18) 0.71956(16) 0.93519(12) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.99527(19) 0.18143(17) 0.65405(13) 0.0243(5) Uani 1 1 d . . . . .
C42 C 0.5781(2) 0.45254(18) 0.77679(14) 0.0280(5) Uani 1 1 d . . . . .
C23 C 0.46369(18) 1.01496(16) 0.78822(13) 0.0205(4) Uani 1 1 d . . . . .
C31 C 0.72408(17) 0.85306(16) 0.60227(13) 0.0203(4) Uani 1 1 d . . . . .
C47 C 0.06313(17) 0.75764(16) 0.63591(12) 0.0192(4) Uani 1 1 d . . . . .
C11 C 1.07621(17) 0.09075(16) 0.90915(12) 0.0188(4) Uani 1 1 d . . . . .
C45 C 0.16897(16) 0.62922(15) 0.62201(11) 0.0145(4) Uani 1 1 d . . . . .
C18 C 0.8722(2) -0.14694(17) 0.84538(14) 0.0271(5) Uani 1 1 d . . . . .
H18A H 0.885653 -0.158705 0.794396 0.041 Uiso 1 1 calc R U . . .
H18B H 0.795081 -0.153142 0.842835 0.041 Uiso 1 1 calc R U . . .
H18C H 0.894518 -0.194147 0.879524 0.041 Uiso 1 1 calc R U . . .
C48 C -0.03062(18) 0.68262(17) 0.66169(13) 0.0215(5) Uani 1 1 d . . . . .
C35 C 0.28006(18) 0.70890(17) 0.91805(13) 0.0222(5) Uani 1 1 d . . . . .
C24 C 0.41463(19) 1.08604(16) 0.73936(14) 0.0227(5) Uani 1 1 d . . . . .
C41 C 0.61577(19) 0.54993(18) 0.76777(13) 0.0248(5) Uani 1 1 d . . . . .
C1 C 1.06795(18) 0.23919(17) 0.71595(14) 0.0244(5) Uani 1 1 d . . . . .
C3 C 0.89515(19) 0.24633(17) 0.72285(14) 0.0237(5) Uani 1 1 d . . . . .
C36 C 0.3602(2) 0.76944(18) 0.98557(13) 0.0265(5) Uani 1 1 d . . . . .
C2 C 1.00665(19) 0.28030(16) 0.75897(14) 0.0241(5) Uani 1 1 d . . . . .
C37 C 0.47750(19) 0.79962(17) 0.97275(12) 0.0215(5) Uani 1 1 d . . . . .
C16 C 1.18814(19) 0.15720(18) 0.92841(14) 0.0270(5) Uani 1 1 d . . . . .
H16A H 1.219367 0.150185 0.981438 0.040 Uiso 1 1 calc R U . . .
H16B H 1.184716 0.223962 0.921561 0.040 Uiso 1 1 calc R U . . .
H16C H 1.233279 0.140742 0.894772 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8032(2) 0.2777(2) 0.74465(17) 0.0355(6) Uani 1 1 d . . . . .
H8A H 0.795988 0.336017 0.718398 0.053 Uiso 1 1 calc R U . . .
H8B H 0.817181 0.291376 0.799797 0.053 Uiso 1 1 calc R U . . .
H8C H 0.736362 0.226295 0.730034 0.053 Uiso 1 1 calc R U . . .
C17 C 1.1241(2) -0.05529(19) 0.84986(15) 0.0295(5) Uani 1 1 d . . . . .
H17A H 1.164679 -0.078951 0.893727 0.044 Uiso 1 1 calc R U . . .
H17B H 1.174315 -0.009506 0.824057 0.044 Uiso 1 1 calc R U . . .
H17C H 1.082958 -0.109662 0.814419 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9704(2) 0.19504(16) 0.97043(13) 0.0246(5) Uani 1 1 d . . . . .
H20A H 1.036831 0.247025 0.973329 0.037 Uiso 1 1 calc R U . . .
H20B H 0.959420 0.177710 1.021967 0.037 Uiso 1 1 calc R U . . .
H20C H 0.908960 0.216749 0.944063 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7880(2) 0.1349(2) 0.60469(15) 0.0328(6) Uani 1 1 d . . . . .
H9A H 0.768704 0.179237 0.566557 0.049 Uiso 1 1 calc R U . . .
H9B H 0.729258 0.112946 0.633217 0.049 Uiso 1 1 calc R U . . .
H9C H 0.799952 0.079223 0.579201 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0508(2) 0.35566(18) 0.82278(15) 0.0350(6) Uani 1 1 d . . . . .
H7A H 0.999324 0.348802 0.857581 0.053 Uiso 1 1 calc R U . . .
H7B H 1.062368 0.419788 0.802057 0.053 Uiso 1 1 calc R U . . .
H7C H 1.119559 0.347665 0.850453 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0276(3) 0.1267(2) 0.59395(16) 0.0395(6) Uani 1 1 d . . . . .
H10A H 0.964999 0.075506 0.569536 0.059 Uiso 1 1 calc R U . . .
H10B H 1.085129 0.098208 0.617651 0.059 Uiso 1 1 calc R U . . .
H10C H 1.053589 0.170927 0.555648 0.059 Uiso 1 1 calc R U . . .
C6 C 1.1893(2) 0.2643(2) 0.72752(18) 0.0372(6) Uani 1 1 d . . . . .
H6A H 1.219484 0.277292 0.781885 0.056 Uiso 1 1 calc R U . . .
H6B H 1.215558 0.321612 0.699723 0.056 Uiso 1 1 calc R U . . .
H6C H 1.211838 0.210155 0.708467 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C15 2.479(2) . ?
Sb1 C14 2.638(2) . ?
Sb1 C4 2.676(2) . ?
Sb1 C12 2.631(2) . ?
Sb1 C5 2.655(2) . ?
Sb1 C11 2.480(2) . ?
Sb1 C1 2.512(2) . ?
Sb1 C3 2.548(2) . ?
Sb1 C2 2.451(2) . ?
Al1 F1 1.6717(13) . ?
Al1 O3 1.7504(15) . ?
Al1 O1 1.7514(15) . ?
Al1 O2 1.7485(15) . ?
F33 C46 1.345(2) . ?
F12 C28 1.341(2) . ?
F42 C52 1.341(2) . ?
F3 C22 1.345(2) . ?
F9 C25 1.344(3) . ?
F46 C56 1.341(2) . ?
F32 C46 1.359(2) . ?
F11 C26 1.342(2) . ?
F31 C44 1.336(3) . ?
F13 C29 1.332(2) . ?
F41 C50 1.350(3) . ?
F10 C26 1.360(2) . ?
F38 C49 1.344(3) . ?
F18 C34 1.345(2) . ?
F40 C50 1.353(2) . ?
F34 C47 1.340(2) . ?
F44 C54 1.338(2) . ?
F2 C22 1.363(2) . ?
F17 C34 1.360(2) . ?
F26 C38 1.347(3) . ?
F4 C23 1.340(3) . ?
F16 C32 1.343(2) . ?
F25 C38 1.359(3) . ?
F36 C48 1.349(3) . ?
F27 C40 1.338(3) . ?
F19 C35 1.335(3) . ?
F5 C23 1.351(3) . ?
F14 C30 1.333(2) . ?
F23 C37 1.341(3) . ?
F37 C48 1.343(3) . ?
F43 C53 1.340(3) . ?
F24 C37 1.351(2) . ?
F35 C47 1.351(3) . ?
F20 C35 1.358(3) . ?
F45 C55 1.331(2) . ?
F8 C25 1.355(3) . ?
F6 C24 1.345(3) . ?
F39 C49 1.354(2) . ?
F7 C24 1.349(3) . ?
O3 C45 1.375(2) . ?
O1 C21 1.370(2) . ?
F15 C31 1.341(2) . ?
O2 C33 1.375(3) . ?
F21 C36 1.353(3) . ?
F28 C41 1.334(3) . ?
F30 C43 1.341(3) . ?
F29 C42 1.335(3) . ?
F22 C36 1.348(3) . ?
C44 C39 1.398(3) . ?
C44 C43 1.384(3) . ?
C28 C27 1.399(3) . ?
C28 C29 1.377(3) . ?
C32 C27 1.398(3) . ?
C32 C31 1.382(3) . ?
C52 C51 1.406(3) . ?
C52 C53 1.378(3) . ?
C27 C21 1.557(3) . ?
C56 C51 1.393(3) . ?
C56 C55 1.386(3) . ?
C21 C26 1.572(3) . ?
C21 C22 1.557(3) . ?
C51 C45 1.550(3) . ?
C26 C25 1.552(3) . ?
C34 C33 1.559(3) . ?
C34 C35 1.554(3) . ?
C33 C39 1.554(3) . ?
C33 C38 1.570(3) . ?
C50 C49 1.543(3) . ?
C50 C45 1.567(3) . ?
C55 C54 1.380(3) . ?
C29 C30 1.379(3) . ?
C39 C40 1.398(3) . ?
C30 C31 1.374(3) . ?
C15 C14 1.427(3) . ?
C15 C11 1.436(3) . ?
C15 C20 1.508(3) . ?
C22 C23 1.556(3) . ?
C14 C19 1.498(3) . ?
C14 C13 1.413(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C12 1.418(3) . ?
C13 C18 1.508(3) . ?
C53 C54 1.372(3) . ?
C4 C5 1.416(3) . ?
C4 C3 1.422(3) . ?
C4 C9 1.500(3) . ?
C40 C41 1.382(3) . ?
C46 C47 1.552(3) . ?
C46 C45 1.568(3) . ?
C43 C42 1.371(4) . ?
C25 C24 1.533(3) . ?
C12 C11 1.435(3) . ?
C12 C17 1.504(3) . ?
C49 C48 1.536(3) . ?
C38 C37 1.549(3) . ?
C5 C1 1.425(3) . ?
C5 C10 1.509(4) . ?
C42 C41 1.379(4) . ?
C23 C24 1.538(3) . ?
C47 C48 1.546(3) . ?
C11 C16 1.504(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 C36 1.545(3) . ?
C1 C2 1.428(4) . ?
C1 C6 1.506(3) . ?
C3 C2 1.439(3) . ?
C3 C8 1.496(3) . ?
C36 C37 1.537(3) . ?
C2 C7 1.498(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
C15 Sb1 C14 32.19(7) . . ?
C15 Sb1 C4 147.07(7) . . ?
C15 Sb1 C12 53.63(7) . . ?
C15 Sb1 C5 156.39(7) . . ?
C15 Sb1 C11 33.66(7) . . ?
C15 Sb1 C1 124.86(8) . . ?
C15 Sb1 C3 116.44(8) . . ?
C14 Sb1 C4 141.10(7) . . ?
C14 Sb1 C5 170.08(7) . . ?
C12 Sb1 C14 51.68(7) . . ?
C12 Sb1 C4 159.23(7) . . ?
C12 Sb1 C5 133.53(7) . . ?
C5 Sb1 C4 30.81(7) . . ?
C11 Sb1 C14 53.66(7) . . ?
C11 Sb1 C4 160.54(7) . . ?
C11 Sb1 C12 32.44(7) . . ?
C11 Sb1 C5 135.93(7) . . ?
C11 Sb1 C1 109.03(7) . . ?
C11 Sb1 C3 135.74(8) . . ?
C1 Sb1 C14 156.95(8) . . ?
C1 Sb1 C4 52.60(7) . . ?
C1 Sb1 C12 123.70(7) . . ?
C1 Sb1 C5 31.86(8) . . ?
C1 Sb1 C3 54.26(7) . . ?
C3 Sb1 C14 124.59(7) . . ?
C3 Sb1 C4 31.46(8) . . ?
C3 Sb1 C12 168.15(8) . . ?
C3 Sb1 C5 52.37(8) . . ?
C2 Sb1 C15 104.80(8) . . ?
C2 Sb1 C14 130.46(8) . . ?
C2 Sb1 C4 53.49(7) . . ?
C2 Sb1 C12 137.52(7) . . ?
C2 Sb1 C5 53.63(8) . . ?
C2 Sb1 C11 108.11(8) . . ?
C2 Sb1 C1 33.42(8) . . ?
C2 Sb1 C3 33.39(7) . . ?
F1 Al1 O3 110.51(7) . . ?
F1 Al1 O1 108.53(7) . . ?
F1 Al1 O2 110.27(7) . . ?
O3 Al1 O1 108.34(7) . . ?
O2 Al1 O3 109.56(7) . . ?
O2 Al1 O1 109.61(7) . . ?
C45 O3 Al1 135.00(13) . . ?
C21 O1 Al1 135.92(13) . . ?
C33 O2 Al1 138.22(13) . . ?
F31 C44 C39 122.71(19) . . ?
F31 C44 C43 114.6(2) . . ?
C43 C44 C39 122.7(2) . . ?
F12 C28 C27 121.33(19) . . ?
F12 C28 C29 114.72(19) . . ?
C29 C28 C27 123.9(2) . . ?
F16 C32 C27 123.00(19) . . ?
F16 C32 C31 113.98(19) . . ?
C31 C32 C27 123.0(2) . . ?
F42 C52 C51 121.71(19) . . ?
F42 C52 C53 114.72(19) . . ?
C53 C52 C51 123.5(2) . . ?
C28 C27 C21 118.47(18) . . ?
C32 C27 C28 113.84(19) . . ?
C32 C27 C21 127.53(18) . . ?
F46 C56 C51 122.52(19) . . ?
F46 C56 C55 114.39(18) . . ?
C55 C56 C51 123.1(2) . . ?
O1 C21 C27 111.94(16) . . ?
O1 C21 C26 108.39(16) . . ?
O1 C21 C22 106.07(16) . . ?
C27 C21 C26 109.39(16) . . ?
C27 C21 C22 114.66(16) . . ?
C22 C21 C26 106.06(16) . . ?
C52 C51 C45 117.98(18) . . ?
C56 C51 C52 114.22(19) . . ?
C56 C51 C45 127.57(19) . . ?
F11 C26 F10 106.77(17) . . ?
F11 C26 C21 112.23(16) . . ?
F11 C26 C25 106.28(17) . . ?
F10 C26 C21 109.58(16) . . ?
F10 C26 C25 107.04(16) . . ?
C25 C26 C21 114.53(17) . . ?
F18 C34 F17 108.16(17) . . ?
F18 C34 C33 110.18(17) . . ?
F18 C34 C35 108.27(17) . . ?
F17 C34 C33 113.28(17) . . ?
F17 C34 C35 103.61(17) . . ?
C35 C34 C33 113.00(18) . . ?
O2 C33 C34 106.11(16) . . ?
O2 C33 C39 112.24(17) . . ?
O2 C33 C38 108.46(17) . . ?
C34 C33 C38 105.62(17) . . ?
C39 C33 C34 115.47(17) . . ?
C39 C33 C38 108.55(16) . . ?
F41 C50 F40 106.68(17) . . ?
F41 C50 C49 106.13(17) . . ?
F41 C50 C45 111.68(17) . . ?
F40 C50 C49 107.38(17) . . ?
F40 C50 C45 109.36(17) . . ?
C49 C50 C45 115.18(17) . . ?
F45 C55 C56 119.8(2) . . ?
F45 C55 C54 119.94(19) . . ?
C54 C55 C56 120.3(2) . . ?
F13 C29 C28 119.62(19) . . ?
F13 C29 C30 120.36(19) . . ?
C28 C29 C30 120.0(2) . . ?
C44 C39 C33 126.9(2) . . ?
C44 C39 C40 115.03(19) . . ?
C40 C39 C33 118.02(19) . . ?
F14 C30 C29 121.0(2) . . ?
F14 C30 C31 120.6(2) . . ?
C31 C30 C29 118.3(2) . . ?
C14 C15 Sb1 80.05(12) . . ?
C14 C15 C11 107.91(19) . . ?
C14 C15 C20 124.4(2) . . ?
C11 C15 Sb1 73.20(12) . . ?
C11 C15 C20 127.2(2) . . ?
C20 C15 Sb1 119.23(15) . . ?
F3 C22 F2 108.28(16) . . ?
F3 C22 C21 109.10(16) . . ?
F3 C22 C23 108.16(17) . . ?
F2 C22 C21 113.59(17) . . ?
F2 C22 C23 103.50(16) . . ?
C23 C22 C21 113.88(17) . . ?
C15 C14 Sb1 67.76(12) . . ?
C15 C14 C19 124.0(2) . . ?
C19 C14 Sb1 121.52(14) . . ?
C13 C14 Sb1 78.40(13) . . ?
C13 C14 C15 108.33(19) . . ?
C13 C14 C19 127.6(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 C12 108.40(19) . . ?
C14 C13 C18 125.6(2) . . ?
C12 C13 C18 126.0(2) . . ?
F43 C53 C52 119.3(2) . . ?
F43 C53 C54 120.6(2) . . ?
C54 C53 C52 120.1(2) . . ?
C5 C4 Sb1 73.77(13) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 C9 126.1(2) . . ?
C3 C4 Sb1 69.30(12) . . ?
C3 C4 C9 125.8(2) . . ?
C9 C4 Sb1 122.32(15) . . ?
F27 C40 C39 122.17(19) . . ?
F27 C40 C41 114.9(2) . . ?
C41 C40 C39 122.9(2) . . ?
F33 C46 F32 108.22(16) . . ?
F33 C46 C47 107.07(16) . . ?
F33 C46 C45 109.80(16) . . ?
F32 C46 C47 104.25(16) . . ?
F32 C46 C45 113.41(16) . . ?
C47 C46 C45 113.70(17) . . ?
F30 C43 C44 119.2(2) . . ?
F30 C43 C42 120.6(2) . . ?
C42 C43 C44 120.2(2) . . ?
F9 C25 F8 107.25(17) . . ?
F9 C25 C26 109.61(17) . . ?
F9 C25 C24 109.09(18) . . ?
F8 C25 C26 108.48(17) . . ?
F8 C25 C24 108.40(18) . . ?
C24 C25 C26 113.80(18) . . ?
F44 C54 C55 120.2(2) . . ?
F44 C54 C53 121.0(2) . . ?
C53 C54 C55 118.8(2) . . ?
C13 C12 Sb1 78.58(13) . . ?
C13 C12 C11 108.26(19) . . ?
C13 C12 C17 126.2(2) . . ?
C11 C12 Sb1 67.98(12) . . ?
C11 C12 C17 125.5(2) . . ?
C17 C12 Sb1 120.13(15) . . ?
F38 C49 F39 107.58(17) . . ?
F38 C49 C50 110.03(17) . . ?
F38 C49 C48 108.30(18) . . ?
F39 C49 C50 108.33(18) . . ?
F39 C49 C48 108.43(18) . . ?
C48 C49 C50 113.97(18) . . ?
F26 C38 F25 106.59(17) . . ?
F26 C38 C33 111.49(17) . . ?
F26 C38 C37 106.03(18) . . ?
F25 C38 C33 109.41(17) . . ?
F25 C38 C37 107.49(17) . . ?
C37 C38 C33 115.39(18) . . ?
C4 C5 Sb1 75.43(13) . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 C10 126.5(2) . . ?
C1 C5 Sb1 68.55(13) . . ?
C1 C5 C10 125.1(2) . . ?
C10 C5 Sb1 122.48(17) . . ?
F29 C42 C43 119.8(2) . . ?
F29 C42 C41 120.9(2) . . ?
C43 C42 C41 119.3(2) . . ?
F4 C23 F5 107.82(18) . . ?
F4 C23 C22 112.22(17) . . ?
F4 C23 C24 108.52(18) . . ?
F5 C23 C22 107.56(17) . . ?
F5 C23 C24 108.78(18) . . ?
C24 C23 C22 111.82(18) . . ?
F15 C31 C32 119.2(2) . . ?
F15 C31 C30 120.0(2) . . ?
C30 C31 C32 120.8(2) . . ?
F34 C47 F35 107.38(17) . . ?
F34 C47 C46 111.99(17) . . ?
F34 C47 C48 108.70(18) . . ?
F35 C47 C46 107.90(17) . . ?
F35 C47 C48 108.55(17) . . ?
C48 C47 C46 112.14(18) . . ?
C15 C11 Sb1 73.14(12) . . ?
C15 C11 C16 126.3(2) . . ?
C12 C11 Sb1 79.58(12) . . ?
C12 C11 C15 107.10(19) . . ?
C12 C11 C16 126.3(2) . . ?
C16 C11 Sb1 118.08(15) . . ?
O3 C45 C51 111.10(16) . . ?
O3 C45 C50 109.19(16) . . ?
O3 C45 C46 106.12(16) . . ?
C51 C45 C50 108.79(16) . . ?
C51 C45 C46 116.26(17) . . ?
C50 C45 C46 105.06(16) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F36 C48 C49 109.05(18) . . ?
F36 C48 C47 109.15(18) . . ?
F37 C48 F36 107.70(17) . . ?
F37 C48 C49 109.53(18) . . ?
F37 C48 C47 109.33(18) . . ?
C49 C48 C47 111.99(18) . . ?
F19 C35 F20 106.94(17) . . ?
F19 C35 C34 113.15(18) . . ?
F19 C35 C36 109.46(19) . . ?
F20 C35 C34 107.60(18) . . ?
F20 C35 C36 107.87(19) . . ?
C36 C35 C34 111.57(18) . . ?
F6 C24 F7 107.88(17) . . ?
F6 C24 C25 108.93(19) . . ?
F6 C24 C23 109.62(19) . . ?
F7 C24 C25 109.25(19) . . ?
F7 C24 C23 108.86(19) . . ?
C25 C24 C23 112.19(17) . . ?
F28 C41 C40 119.8(2) . . ?
F28 C41 C42 120.3(2) . . ?
C42 C41 C40 119.9(2) . . ?
C5 C1 Sb1 79.59(13) . . ?
C5 C1 C2 108.2(2) . . ?
C5 C1 C6 125.8(2) . . ?
C2 C1 Sb1 70.91(13) . . ?
C2 C1 C6 125.5(2) . . ?
C6 C1 Sb1 122.19(16) . . ?
C4 C3 Sb1 79.24(13) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 C8 125.9(2) . . ?
C2 C3 Sb1 69.58(12) . . ?
C2 C3 C8 125.7(2) . . ?
C8 C3 Sb1 121.90(16) . . ?
F21 C36 C35 108.8(2) . . ?
F21 C36 C37 108.49(19) . . ?
F22 C36 F21 107.46(19) . . ?
F22 C36 C35 108.84(19) . . ?
F22 C36 C37 109.3(2) . . ?
C37 C36 C35 113.72(18) . . ?
C1 C2 Sb1 75.67(13) . . ?
C1 C2 C3 107.2(2) . . ?
C1 C2 C7 126.5(2) . . ?
C3 C2 Sb1 77.04(13) . . ?
C3 C2 C7 125.8(2) . . ?
C7 C2 Sb1 119.90(16) . . ?
F23 C37 F24 107.56(18) . . ?
F23 C37 C38 109.08(18) . . ?
F23 C37 C36 108.38(18) . . ?
F24 C37 C38 108.24(18) . . ?
F24 C37 C36 108.84(18) . . ?
C36 C37 C38 114.52(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 C15 C14 C19 -113.9(2) . . . . ?
Sb1 C15 C14 C13 68.64(16) . . . . ?
Sb1 C15 C11 C12 -73.08(15) . . . . ?
Sb1 C15 C11 C16 112.8(2) . . . . ?
Sb1 C14 C13 C12 61.33(15) . . . . ?
Sb1 C14 C13 C18 -118.0(2) . . . . ?
Sb1 C4 C5 C1 -61.03(16) . . . . ?
Sb1 C4 C5 C10 119.9(2) . . . . ?
Sb1 C4 C3 C2 64.16(15) . . . . ?
Sb1 C4 C3 C8 -121.8(2) . . . . ?
Sb1 C12 C11 C15 68.58(14) . . . . ?
Sb1 C12 C11 C16 -117.3(2) . . . . ?
Sb1 C5 C1 C2 -65.78(16) . . . . ?
Sb1 C5 C1 C6 122.4(2) . . . . ?
Sb1 C1 C2 C3 -71.24(16) . . . . ?
Sb1 C1 C2 C7 116.8(2) . . . . ?
Sb1 C3 C2 C1 70.29(16) . . . . ?
Sb1 C3 C2 C7 -117.7(2) . . . . ?
Al1 O3 C45 C51 36.9(3) . . . . ?
Al1 O3 C45 C50 156.90(14) . . . . ?
Al1 O3 C45 C46 -90.3(2) . . . . ?
Al1 O1 C21 C27 40.5(3) . . . . ?
Al1 O1 C21 C26 161.24(14) . . . . ?
Al1 O1 C21 C22 -85.2(2) . . . . ?
Al1 O2 C33 C34 -87.6(2) . . . . ?
Al1 O2 C33 C39 39.4(3) . . . . ?
Al1 O2 C33 C38 159.33(15) . . . . ?
F33 C46 C47 F34 -56.6(2) . . . . ?
F33 C46 C47 F35 61.3(2) . . . . ?
F33 C46 C47 C48 -179.16(16) . . . . ?
F33 C46 C45 O3 62.1(2) . . . . ?
F33 C46 C45 C51 -62.0(2) . . . . ?
F33 C46 C45 C50 177.67(15) . . . . ?
F12 C28 C27 C32 175.49(18) . . . . ?
F12 C28 C27 C21 -0.2(3) . . . . ?
F12 C28 C29 F13 2.4(3) . . . . ?
F12 C28 C29 C30 -177.33(19) . . . . ?
F42 C52 C51 C56 174.67(18) . . . . ?
F42 C52 C51 C45 -0.2(3) . . . . ?
F42 C52 C53 F43 2.1(3) . . . . ?
F42 C52 C53 C54 -176.03(19) . . . . ?
F1 Al1 O3 C45 -39.4(2) . . . . ?
F1 Al1 O1 C21 -40.6(2) . . . . ?
F1 Al1 O2 C33 -54.1(2) . . . . ?
F3 C22 C23 F4 -56.7(2) . . . . ?
F3 C22 C23 F5 61.7(2) . . . . ?
F3 C22 C23 C24 -178.91(17) . . . . ?
F9 C25 C24 F6 -163.43(17) . . . . ?
F9 C25 C24 F7 -45.8(2) . . . . ?
F9 C25 C24 C23 75.0(2) . . . . ?
F46 C56 C51 C52 -177.22(18) . . . . ?
F46 C56 C51 C45 -3.0(3) . . . . ?
F46 C56 C55 F45 -0.5(3) . . . . ?
F46 C56 C55 C54 179.05(18) . . . . ?
F32 C46 C47 F34 -171.18(16) . . . . ?
F32 C46 C47 F35 -53.2(2) . . . . ?
F32 C46 C47 C48 66.3(2) . . . . ?
F32 C46 C45 O3 -176.73(16) . . . . ?
F32 C46 C45 C51 59.2(2) . . . . ?
F32 C46 C45 C50 -61.1(2) . . . . ?
F11 C26 C25 F9 53.5(2) . . . . ?
F11 C26 C25 F8 -63.3(2) . . . . ?
F11 C26 C25 C24 176.00(17) . . . . ?
F31 C44 C39 C33 0.9(3) . . . . ?
F31 C44 C39 C40 -177.38(19) . . . . ?
F31 C44 C43 F30 -1.2(3) . . . . ?
F31 C44 C43 C42 178.3(2) . . . . ?
F13 C29 C30 F14 0.5(3) . . . . ?
F13 C29 C30 C31 -179.0(2) . . . . ?
F41 C50 C49 F38 54.2(2) . . . . ?
F41 C50 C49 F39 -63.2(2) . . . . ?
F41 C50 C49 C48 176.01(17) . . . . ?
F41 C50 C45 O3 -62.5(2) . . . . ?
F41 C50 C45 C51 58.9(2) . . . . ?
F41 C50 C45 C46 -175.96(16) . . . . ?
F10 C26 C25 F9 167.37(16) . . . . ?
F10 C26 C25 F8 50.6(2) . . . . ?
F10 C26 C25 C24 -70.2(2) . . . . ?
F38 C49 C48 F36 -162.58(16) . . . . ?
F38 C49 C48 F37 -45.0(2) . . . . ?
F38 C49 C48 C47 76.5(2) . . . . ?
F18 C34 C33 O2 66.1(2) . . . . ?
F18 C34 C33 C39 -58.9(2) . . . . ?
F18 C34 C33 C38 -178.85(16) . . . . ?
F18 C34 C35 F19 -57.2(2) . . . . ?
F18 C34 C35 F20 60.7(2) . . . . ?
F18 C34 C35 C36 178.85(18) . . . . ?
F40 C50 C49 F38 167.95(17) . . . . ?
F40 C50 C49 F39 50.6(2) . . . . ?
F40 C50 C49 C48 -70.2(2) . . . . ?
F40 C50 C45 O3 179.66(16) . . . . ?
F40 C50 C45 C51 -58.9(2) . . . . ?
F40 C50 C45 C46 66.2(2) . . . . ?
F34 C47 C48 F36 163.75(17) . . . . ?
F34 C47 C48 F37 46.2(2) . . . . ?
F34 C47 C48 C49 -75.4(2) . . . . ?
F2 C22 C23 F4 -171.42(16) . . . . ?
F2 C22 C23 F5 -53.0(2) . . . . ?
F2 C22 C23 C24 66.4(2) . . . . ?
F17 C34 C33 O2 -172.57(16) . . . . ?
F17 C34 C33 C39 62.4(2) . . . . ?
F17 C34 C33 C38 -57.5(2) . . . . ?
F17 C34 C35 F19 -171.88(17) . . . . ?
F17 C34 C35 F20 -54.0(2) . . . . ?
F17 C34 C35 C36 64.2(2) . . . . ?
F26 C38 C37 F23 49.5(2) . . . . ?
F26 C38 C37 F24 -67.3(2) . . . . ?
F26 C38 C37 C36 171.11(18) . . . . ?
F4 C23 C24 F6 164.63(16) . . . . ?
F4 C23 C24 F7 46.8(2) . . . . ?
F4 C23 C24 C25 -74.2(2) . . . . ?
F16 C32 C27 C28 -176.71(19) . . . . ?
F16 C32 C27 C21 -1.5(3) . . . . ?
F16 C32 C31 F15 -2.2(3) . . . . ?
F16 C32 C31 C30 178.1(2) . . . . ?
F25 C38 C37 F23 163.18(17) . . . . ?
F25 C38 C37 F24 46.4(2) . . . . ?
F25 C38 C37 C36 -75.2(2) . . . . ?
F27 C40 C41 F28 0.5(3) . . . . ?
F27 C40 C41 C42 178.4(2) . . . . ?
F19 C35 C36 F21 160.27(17) . . . . ?
F19 C35 C36 F22 43.4(3) . . . . ?
F19 C35 C36 C37 -78.7(2) . . . . ?
F5 C23 C24 F6 47.6(2) . . . . ?
F5 C23 C24 F7 -70.2(2) . . . . ?
F5 C23 C24 C25 168.74(18) . . . . ?
F14 C30 C31 F15 0.4(3) . . . . ?
F14 C30 C31 C32 -180.0(2) . . . . ?
F43 C53 C54 F44 2.4(3) . . . . ?
F43 C53 C54 C55 -176.85(19) . . . . ?
F35 C47 C48 F36 47.2(2) . . . . ?
F35 C47 C48 F37 -70.3(2) . . . . ?
F35 C47 C48 C49 168.10(17) . . . . ?
F20 C35 C36 F21 44.2(2) . . . . ?
F20 C35 C36 F22 -72.6(2) . . . . ?
F20 C35 C36 C37 165.29(19) . . . . ?
F45 C55 C54 F44 -1.5(3) . . . . ?
F45 C55 C54 C53 177.71(19) . . . . ?
F8 C25 C24 F6 -47.0(2) . . . . ?
F8 C25 C24 F7 70.7(2) . . . . ?
F8 C25 C24 C23 -168.51(18) . . . . ?
F39 C49 C48 F36 -46.1(2) . . . . ?
F39 C49 C48 F37 71.5(2) . . . . ?
F39 C49 C48 C47 -167.03(17) . . . . ?
O3 Al1 O1 C21 -160.61(17) . . . . ?
O3 Al1 O2 C33 67.7(2) . . . . ?
O1 Al1 O3 C45 79.33(19) . . . . ?
O1 Al1 O2 C33 -173.53(19) . . . . ?
O1 C21 C26 F11 -61.4(2) . . . . ?
O1 C21 C26 F10 -179.85(15) . . . . ?
O1 C21 C26 C25 59.9(2) . . . . ?
O1 C21 C22 F3 62.7(2) . . . . ?
O1 C21 C22 F2 -176.41(16) . . . . ?
O1 C21 C22 C23 -58.2(2) . . . . ?
O2 Al1 O3 C45 -161.14(17) . . . . ?
O2 Al1 O1 C21 79.89(19) . . . . ?
O2 C33 C39 C44 -132.5(2) . . . . ?
O2 C33 C39 C40 45.7(3) . . . . ?
O2 C33 C38 F26 -61.6(2) . . . . ?
O2 C33 C38 F25 -179.27(16) . . . . ?
O2 C33 C38 C37 59.4(2) . . . . ?
F21 C36 C37 F23 -158.76(17) . . . . ?
F21 C36 C37 F24 -42.1(2) . . . . ?
F21 C36 C37 C38 79.2(2) . . . . ?
F30 C43 C42 F29 -1.3(4) . . . . ?
F30 C43 C42 C41 178.5(2) . . . . ?
F29 C42 C41 F28 -0.8(4) . . . . ?
F29 C42 C41 C40 -178.7(2) . . . . ?
F22 C36 C37 F23 -41.8(2) . . . . ?
F22 C36 C37 F24 74.9(2) . . . . ?
F22 C36 C37 C38 -163.86(18) . . . . ?
C44 C39 C40 F27 -179.68(18) . . . . ?
C44 C39 C40 C41 -0.8(3) . . . . ?
C44 C43 C42 F29 179.2(2) . . . . ?
C44 C43 C42 C41 -1.0(4) . . . . ?
C28 C27 C21 O1 48.4(2) . . . . ?
C28 C27 C21 C26 -71.7(2) . . . . ?
C28 C27 C21 C22 169.31(18) . . . . ?
C28 C29 C30 F14 -179.8(2) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C32 C27 C21 O1 -126.6(2) . . . . ?
C32 C27 C21 C26 113.2(2) . . . . ?
C32 C27 C21 C22 -5.7(3) . . . . ?
C52 C51 C45 O3 47.5(2) . . . . ?
C52 C51 C45 C50 -72.8(2) . . . . ?
C52 C51 C45 C46 168.95(18) . . . . ?
C52 C53 C54 F44 -179.48(19) . . . . ?
C52 C53 C54 C55 1.3(3) . . . . ?
C27 C28 C29 F13 -179.37(19) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C27 C32 C31 F15 178.21(19) . . . . ?
C27 C32 C31 C30 -1.5(3) . . . . ?
C27 C21 C26 F11 60.9(2) . . . . ?
C27 C21 C26 F10 -57.5(2) . . . . ?
C27 C21 C26 C25 -177.82(17) . . . . ?
C27 C21 C22 F3 -61.4(2) . . . . ?
C27 C21 C22 F2 59.5(2) . . . . ?
C27 C21 C22 C23 177.69(17) . . . . ?
C56 C51 C45 O3 -126.6(2) . . . . ?
C56 C51 C45 C50 113.2(2) . . . . ?
C56 C51 C45 C46 -5.1(3) . . . . ?
C56 C55 C54 F44 178.91(19) . . . . ?
C56 C55 C54 C53 -1.8(3) . . . . ?
C21 C26 C25 F9 -71.0(2) . . . . ?
C21 C26 C25 F8 172.23(17) . . . . ?
C21 C26 C25 C24 51.5(2) . . . . ?
C21 C22 C23 F4 64.8(2) . . . . ?
C21 C22 C23 F5 -176.81(17) . . . . ?
C21 C22 C23 C24 -57.5(2) . . . . ?
C51 C52 C53 F43 178.69(19) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C51 C56 C55 F45 -178.92(19) . . . . ?
C51 C56 C55 C54 0.6(3) . . . . ?
C26 C21 C22 F3 177.81(16) . . . . ?
C26 C21 C22 F2 -61.3(2) . . . . ?
C26 C21 C22 C23 56.9(2) . . . . ?
C26 C25 C24 F6 73.8(2) . . . . ?
C26 C25 C24 F7 -168.55(17) . . . . ?
C26 C25 C24 C23 -47.7(3) . . . . ?
C34 C33 C39 C44 -10.8(3) . . . . ?
C34 C33 C39 C40 167.47(18) . . . . ?
C34 C33 C38 F26 -175.01(16) . . . . ?
C34 C33 C38 F25 67.3(2) . . . . ?
C34 C33 C38 C37 -54.0(2) . . . . ?
C34 C35 C36 F21 -73.7(2) . . . . ?
C34 C35 C36 F22 169.46(19) . . . . ?
C34 C35 C36 C37 47.3(3) . . . . ?
C33 C34 C35 F19 65.1(2) . . . . ?
C33 C34 C35 F20 -176.96(17) . . . . ?
C33 C34 C35 C36 -58.8(2) . . . . ?
C33 C39 C40 F27 1.9(3) . . . . ?
C33 C39 C40 C41 -179.2(2) . . . . ?
C33 C38 C37 F23 -74.5(2) . . . . ?
C33 C38 C37 F24 168.78(18) . . . . ?
C33 C38 C37 C36 47.2(3) . . . . ?
C50 C49 C48 F36 74.6(2) . . . . ?
C50 C49 C48 F37 -167.76(17) . . . . ?
C50 C49 C48 C47 -46.3(2) . . . . ?
C55 C56 C51 C52 1.1(3) . . . . ?
C55 C56 C51 C45 175.35(19) . . . . ?
C29 C28 C27 C32 -2.6(3) . . . . ?
C29 C28 C27 C21 -178.29(19) . . . . ?
C29 C30 C31 F15 179.8(2) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C39 C44 C43 F30 -180.0(2) . . . . ?
C39 C44 C43 C42 -0.4(4) . . . . ?
C39 C33 C38 F26 60.6(2) . . . . ?
C39 C33 C38 F25 -57.1(2) . . . . ?
C39 C33 C38 C37 -178.39(18) . . . . ?
C39 C40 C41 F28 -178.5(2) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C15 C14 C13 C12 -0.3(2) . . . . ?
C15 C14 C13 C18 -179.7(2) . . . . ?
C22 C21 C26 F11 -174.94(16) . . . . ?
C22 C21 C26 F10 66.6(2) . . . . ?
C22 C21 C26 C25 -53.7(2) . . . . ?
C22 C23 C24 F6 -71.1(2) . . . . ?
C22 C23 C24 F7 171.15(17) . . . . ?
C22 C23 C24 C25 50.1(2) . . . . ?
C14 C15 C11 Sb1 73.31(15) . . . . ?
C14 C15 C11 C12 0.2(2) . . . . ?
C14 C15 C11 C16 -173.9(2) . . . . ?
C14 C13 C12 Sb1 -61.55(15) . . . . ?
C14 C13 C12 C11 0.5(2) . . . . ?
C14 C13 C12 C17 179.3(2) . . . . ?
C19 C14 C13 C12 -177.6(2) . . . . ?
C19 C14 C13 C18 3.0(4) . . . . ?
C13 C12 C11 Sb1 -69.00(15) . . . . ?
C13 C12 C11 C15 -0.4(2) . . . . ?
C13 C12 C11 C16 173.7(2) . . . . ?
C53 C52 C51 C56 -1.7(3) . . . . ?
C53 C52 C51 C45 -176.53(19) . . . . ?
C4 C5 C1 Sb1 65.47(16) . . . . ?
C4 C5 C1 C2 -0.3(3) . . . . ?
C4 C5 C1 C6 -172.2(2) . . . . ?
C4 C3 C2 Sb1 -70.64(16) . . . . ?
C4 C3 C2 C1 -0.4(3) . . . . ?
C4 C3 C2 C7 171.7(2) . . . . ?
C46 C47 C48 F36 -71.9(2) . . . . ?
C46 C47 C48 F37 170.55(17) . . . . ?
C46 C47 C48 C49 49.0(2) . . . . ?
C43 C44 C39 C33 179.5(2) . . . . ?
C43 C44 C39 C40 1.3(3) . . . . ?
C43 C42 C41 F28 179.4(2) . . . . ?
C43 C42 C41 C40 1.5(4) . . . . ?
C49 C50 C45 O3 58.7(2) . . . . ?
C49 C50 C45 C51 -179.93(17) . . . . ?
C49 C50 C45 C46 -54.8(2) . . . . ?
C38 C33 C39 C44 107.6(2) . . . . ?
C38 C33 C39 C40 -74.2(2) . . . . ?
C5 C4 C3 Sb1 -64.00(16) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 C4 C3 C8 174.2(2) . . . . ?
C5 C1 C2 Sb1 71.65(16) . . . . ?
C5 C1 C2 C3 0.4(3) . . . . ?
C5 C1 C2 C7 -171.5(2) . . . . ?
C31 C32 C27 C28 2.9(3) . . . . ?
C31 C32 C27 C21 178.1(2) . . . . ?
C47 C46 C45 O3 -57.8(2) . . . . ?
C47 C46 C45 C51 178.07(17) . . . . ?
C47 C46 C45 C50 57.8(2) . . . . ?
C11 C15 C14 Sb1 -68.59(15) . . . . ?
C11 C15 C14 C19 177.5(2) . . . . ?
C11 C15 C14 C13 0.0(2) . . . . ?
C45 C50 C49 F38 -70.0(2) . . . . ?
C45 C50 C49 F39 172.67(17) . . . . ?
C45 C50 C49 C48 51.9(2) . . . . ?
C45 C46 C47 F34 64.8(2) . . . . ?
C45 C46 C47 F35 -177.21(16) . . . . ?
C45 C46 C47 C48 -57.7(2) . . . . ?
C18 C13 C12 Sb1 117.8(2) . . . . ?
C18 C13 C12 C11 179.8(2) . . . . ?
C18 C13 C12 C17 -1.3(4) . . . . ?
C35 C34 C33 O2 -55.1(2) . . . . ?
C35 C34 C33 C39 179.84(17) . . . . ?
C35 C34 C33 C38 59.9(2) . . . . ?
C35 C36 C37 F23 80.0(2) . . . . ?
C35 C36 C37 F24 -163.28(19) . . . . ?
C35 C36 C37 C38 -42.0(3) . . . . ?
C3 C4 C5 Sb1 61.13(15) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
C3 C4 C5 C10 -179.0(2) . . . . ?
C8 C3 C2 Sb1 115.3(2) . . . . ?
C8 C3 C2 C1 -174.4(2) . . . . ?
C8 C3 C2 C7 -2.4(4) . . . . ?
C17 C12 C11 Sb1 112.1(2) . . . . ?
C17 C12 C11 C15 -179.3(2) . . . . ?
C17 C12 C11 C16 -5.2(4) . . . . ?
C20 C15 C14 Sb1 118.7(2) . . . . ?
C20 C15 C14 C19 4.8(3) . . . . ?
C20 C15 C14 C13 -172.6(2) . . . . ?
C20 C15 C11 Sb1 -114.3(2) . . . . ?
C20 C15 C11 C12 172.6(2) . . . . ?
C20 C15 C11 C16 -1.5(4) . . . . ?
C9 C4 C5 Sb1 -118.5(2) . . . . ?
C9 C4 C5 C1 -179.5(2) . . . . ?
C9 C4 C5 C10 1.4(4) . . . . ?
C9 C4 C3 Sb1 115.6(2) . . . . ?
C9 C4 C3 C2 179.8(2) . . . . ?
C9 C4 C3 C8 -6.2(4) . . . . ?
C10 C5 C1 Sb1 -115.4(2) . . . . ?
C10 C5 C1 C2 178.8(2) . . . . ?
C10 C5 C1 C6 7.0(4) . . . . ?
C6 C1 C2 Sb1 -116.5(2) . . . . ?
C6 C1 C2 C3 172.3(2) . . . . ?
C6 C1 C2 C7 0.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 220Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 220.4 84.5 '2 dcm'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.999
_oxdiff_exptl_absorpt_empirical_full_min 0.629
