# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sean242_brownorange_plate2
_database_code_depnum_ccdc_archive 'CCDC 2079755'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H42 Sb6 Zr2'
_chemical_formula_sum            'C26 H42 Sb6 Zr2'
_chemical_formula_weight         1267.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H42Zr2Sb6
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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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                   7.7940(6)
_cell_length_b                   10.9301(11)
_cell_length_c                   11.6145(7)
_cell_angle_alpha                105.899(7)
_cell_angle_beta                 96.387(6)
_cell_angle_gamma                109.955(8)
_cell_volume                     871.21(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3610
_cell_measurement_theta_min      4.5400
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    41.088
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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            'orangish brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 1 -2 0.0172
-3 7 0 0.0097
2 0 6 0.0042
-4 -1 3 0.0212
3 -7 0 0.0097
5 -4 0 0.0027
-1 0 -6 0.0102

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.017
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
4.4691 0.9403 -2.4649 0.0834 -0.0576 0.9948
-3.0065 6.9942 -0.0030 0.3625 0.9737 -0.1332
2.1206 -0.0756 5.6304 -0.7826 0.4247 0.4552
-4.3785 -1.0555 3.0837 -0.1650 0.0894 -0.9822
3.0065 -6.9942 0.0030 -0.3625 -0.9737 0.1332
4.8152 -4.3391 0.1951 -0.4039 -0.5882 0.7007
-1.4821 -0.4957 -5.9330 0.7681 -0.5275 -0.3629

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6598
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 114.00   1.00    5.00    --   43.98  57.00 150.00   96
  2  ω    -20.00  83.00   1.00    5.00    --   43.98 -99.00 -90.00  103
  3  ω    -26.00  70.00   1.00    5.00    --   43.98 -57.00   0.00   96
  4  ω     31.00 131.00   1.00   20.00    --  104.50 -30.00-180.00  100
  5  ω     31.00 131.00   1.00   20.00    --  104.50 -30.00 -30.00  100
  6  ω     21.00 109.00   1.00   20.00    --  104.50 -94.00-120.00   88
  7  ω     78.00 178.00   1.00   20.00    --  104.50  30.00 150.00  100
  8  ω     21.00 109.00   1.00   20.00    --  104.50 -94.00 150.00   88
  9  ω     31.00 131.00   1.00   20.00    --  104.50 -30.00  90.00  100
 10  ω     30.00 136.00   1.00   20.00    --  104.50 -77.00 -30.00  106
 11  ω     18.00 114.00   1.00    5.00    --   43.98  57.00  60.00   96
 12  ω     18.00 106.00   1.00    5.00    --   43.98  57.00-120.00   88
 13  ω     18.00 114.00   1.00    5.00    --   43.98  57.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528989000
_diffrn_orient_matrix_UB_12      0.0290410000
_diffrn_orient_matrix_UB_13      -0.1186786000
_diffrn_orient_matrix_UB_21      0.0003420000
_diffrn_orient_matrix_UB_22      0.1393978000
_diffrn_orient_matrix_UB_23      0.0771761000
_diffrn_orient_matrix_UB_31      0.2093139000
_diffrn_orient_matrix_UB_32      0.0709333000
_diffrn_orient_matrix_UB_33      0.0029572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2672
_reflns_number_total             3080
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.061
_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)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1036
_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:
 C3(H3), C4(H4), C1(H1)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C7(H7a,H7b,H7c), C11(H11a,H11b,H11c), C9(H9a,H9b,H9c),
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.48661(7) 0.82852(4) 0.62048(4) 0.02453(15) Uani 1 1 d . . . . .
Sb3 Sb 0.81024(6) 1.07637(4) 0.41662(4) 0.02448(15) Uani 1 1 d . . . . .
Sb2 Sb 0.81470(6) 1.06586(5) 0.65864(4) 0.02552(15) Uani 1 1 d . . . . .
Zr1 Zr 0.47937(7) 0.84248(5) 0.38001(4) 0.01446(15) Uani 1 1 d . . . . .
C3 C 0.5281(9) 0.6226(6) 0.3121(6) 0.0183(12) Uani 1 1 d . . . . .
H3 H 0.589382 0.599135 0.372970 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6167(9) 0.7021(6) 0.2433(6) 0.0183(12) Uani 1 1 d . . . . .
H4 H 0.748222 0.741369 0.250465 0.022 Uiso 1 1 calc R U . . .
C2 C 0.3317(9) 0.5831(6) 0.2758(6) 0.0208(13) Uani 1 1 d . . . . .
C10 C 0.1757(9) 0.4742(7) 0.3043(6) 0.0234(14) Uani 1 1 d . . . . .
C6 C 0.5042(9) 0.7684(7) 0.0543(6) 0.0235(14) Uani 1 1 d . . . . .
C1 C 0.3042(9) 0.6435(7) 0.1841(6) 0.0210(13) Uani 1 1 d . . . . .
H1 H 0.186572 0.636980 0.144357 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3747(12) 0.8432(8) 0.0359(7) 0.0366(18) Uani 1 1 d . . . . .
H8A H 0.416335 0.930732 0.103850 0.055 Uiso 1 1 calc R U . . .
H8B H 0.246108 0.785245 0.033945 0.055 Uiso 1 1 calc R U . . .
H8C H 0.378819 0.861691 -0.041933 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7071(11) 0.8628(8) 0.0679(6) 0.0319(16) Uani 1 1 d . . . . .
H7A H 0.719647 0.887078 -0.006849 0.048 Uiso 1 1 calc R U . . .
H7B H 0.789570 0.814805 0.080532 0.048 Uiso 1 1 calc R U . . .
H7C H 0.742407 0.946992 0.138572 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2457(11) 0.4411(8) 0.4144(7) 0.0338(17) Uani 1 1 d . . . . .
H11A H 0.342651 0.404960 0.397587 0.051 Uiso 1 1 calc R U . . .
H11B H 0.141174 0.371739 0.430290 0.051 Uiso 1 1 calc R U . . .
H11C H 0.298367 0.525233 0.486629 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4507(11) 0.6396(7) -0.0621(6) 0.0287(16) Uani 1 1 d . . . . .
H9A H 0.321550 0.576397 -0.071886 0.043 Uiso 1 1 calc R U . . .
H9B H 0.535703 0.592597 -0.053360 0.043 Uiso 1 1 calc R U . . .
H9C H 0.461011 0.668771 -0.134585 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4807(9) 0.7147(6) 0.1617(5) 0.0185(13) Uani 1 1 d . . . . .
C12 C 0.0138(10) 0.5187(8) 0.3266(7) 0.0332(17) Uani 1 1 d . . . . .
H12A H 0.054716 0.597118 0.403221 0.050 Uiso 1 1 calc R U . . .
H12B H -0.091068 0.441636 0.332934 0.050 Uiso 1 1 calc R U . . .
H12C H -0.026465 0.546022 0.258039 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1011(12) 0.3412(8) 0.1918(7) 0.0389(19) Uani 1 1 d . . . . .
H13A H 0.066471 0.362057 0.117869 0.058 Uiso 1 1 calc R U . . .
H13B H -0.009266 0.272852 0.203622 0.058 Uiso 1 1 calc R U . . .
H13C H 0.198651 0.303985 0.182396 0.058 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 Sb3 2.8783(6) 2_676 ?
Sb1 Sb2 2.8381(7) . ?
Sb1 Zr1 2.8340(7) . ?
Sb3 Sb2 2.8414(7) . ?
Sb3 Zr1 2.8332(7) . ?
Sb2 Zr1 2.8360(6) 2_676 ?
Zr1 Zr1 3.6763(10) 2_676 ?
Zr1 C3 2.488(6) . ?
Zr1 C4 2.488(6) . ?
Zr1 C2 2.532(6) . ?
Zr1 C1 2.519(6) . ?
Zr1 C5 2.541(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(9) . ?
C3 C2 1.419(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(9) . ?
C2 C10 1.524(10) . ?
C2 C1 1.431(9) . ?
C10 C11 1.516(10) . ?
C10 C12 1.523(10) . ?
C10 C13 1.540(10) . ?
C6 C8 1.532(10) . ?
C6 C7 1.528(10) . ?
C6 C9 1.554(9) . ?
C6 C5 1.520(9) . ?
C1 H1 0.9500 . ?
C1 C5 1.423(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 Sb3 103.108(19) . 2_676 ?
Zr1 Sb1 Sb3 77.792(17) . 2_676 ?
Zr1 Sb1 Sb2 77.841(19) . . ?
Sb2 Sb3 Sb1 101.303(17) . 2_676 ?
Zr1 Sb3 Sb1 75.986(18) . 2_676 ?
Zr1 Sb3 Sb2 77.800(19) . . ?
Sb1 Sb2 Sb3 102.015(19) . . ?
Zr1 Sb2 Sb1 76.581(19) 2_676 . ?
Zr1 Sb2 Sb3 78.364(17) 2_676 . ?
Sb1 Zr1 Sb2 102.54(2) . 2_676 ?
Sb1 Zr1 Zr1 63.846(17) . 2_676 ?
Sb3 Zr1 Sb1 102.33(2) . . ?
Sb3 Zr1 Sb2 104.32(2) . 2_676 ?
Sb3 Zr1 Zr1 65.387(19) . 2_676 ?
Sb2 Zr1 Zr1 64.855(18) 2_676 2_676 ?
C3 Zr1 Sb1 90.46(15) . . ?
C3 Zr1 Sb3 112.30(15) . . ?
C3 Zr1 Sb2 137.39(15) . 2_676 ?
C3 Zr1 Zr1 151.56(15) . 2_676 ?
C3 Zr1 C2 32.8(2) . . ?
C3 Zr1 C1 54.1(2) . . ?
C3 Zr1 C5 54.3(2) . . ?
C4 Zr1 Sb1 117.64(14) . . ?
C4 Zr1 Sb3 87.76(15) . . ?
C4 Zr1 Sb2 134.55(14) . 2_676 ?
C4 Zr1 Zr1 151.83(15) . 2_676 ?
C4 Zr1 C3 32.7(2) . . ?
C4 Zr1 C2 54.3(2) . . ?
C4 Zr1 C1 53.8(2) . . ?
C4 Zr1 C5 32.6(2) . . ?
C2 Zr1 Sb1 94.26(15) . . ?
C2 Zr1 Sb3 141.99(15) . . ?
C2 Zr1 Sb2 105.06(15) . 2_676 ?
C2 Zr1 Zr1 150.92(15) . 2_676 ?
C2 Zr1 C5 54.6(2) . . ?
C1 Zr1 Sb1 125.27(15) . . ?
C1 Zr1 Sb3 127.86(16) . . ?
C1 Zr1 Sb2 86.43(15) . 2_676 ?
C1 Zr1 Zr1 151.24(15) . 2_676 ?
C1 Zr1 C2 32.9(2) . . ?
C1 Zr1 C5 32.7(2) . . ?
C5 Zr1 Sb1 144.54(14) . . ?
C5 Zr1 Sb3 95.88(15) . . ?
C5 Zr1 Sb2 102.04(14) . 2_676 ?
C5 Zr1 Zr1 151.22(14) . 2_676 ?
Zr1 C3 H3 117.4 . . ?
C4 C3 Zr1 73.6(3) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 C2 108.8(6) . . ?
C2 C3 Zr1 75.3(3) . . ?
C2 C3 H3 125.6 . . ?
Zr1 C4 H4 117.2 . . ?
C3 C4 Zr1 73.7(3) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 C5 109.5(6) . . ?
C5 C4 Zr1 75.8(3) . . ?
C5 C4 H4 125.2 . . ?
C3 C2 Zr1 71.9(3) . . ?
C3 C2 C10 128.2(6) . . ?
C3 C2 C1 106.1(6) . . ?
C10 C2 Zr1 129.8(4) . . ?
C1 C2 Zr1 73.0(4) . . ?
C1 C2 C10 124.5(6) . . ?
C2 C10 C13 107.8(6) . . ?
C11 C10 C2 112.0(6) . . ?
C11 C10 C12 109.2(6) . . ?
C11 C10 C13 108.0(6) . . ?
C12 C10 C2 111.6(6) . . ?
C12 C10 C13 108.2(6) . . ?
C8 C6 C9 108.4(6) . . ?
C7 C6 C8 109.8(6) . . ?
C7 C6 C9 107.9(6) . . ?
C5 C6 C8 112.5(6) . . ?
C5 C6 C7 111.8(5) . . ?
C5 C6 C9 106.3(5) . . ?
Zr1 C1 H1 117.9 . . ?
C2 C1 Zr1 74.0(3) . . ?
C2 C1 H1 125.3 . . ?
C5 C1 Zr1 74.5(3) . . ?
C5 C1 C2 109.4(6) . . ?
C5 C1 H1 125.3 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 Zr1 71.7(3) . . ?
C4 C5 C6 128.8(6) . . ?
C4 C5 C1 106.2(5) . . ?
C6 C5 Zr1 128.7(4) . . ?
C1 C5 Zr1 72.8(3) . . ?
C1 C5 C6 124.1(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
Zr1 C3 C4 C5 -68.0(4) . . . . ?
Zr1 C3 C2 C10 -126.9(6) . . . . ?
Zr1 C3 C2 C1 65.6(4) . . . . ?
Zr1 C4 C5 C6 125.3(6) . . . . ?
Zr1 C4 C5 C1 -65.1(4) . . . . ?
Zr1 C2 C10 C11 -77.9(7) . . . . ?
Zr1 C2 C10 C12 44.9(8) . . . . ?
Zr1 C2 C10 C13 163.5(5) . . . . ?
Zr1 C2 C1 C5 66.8(4) . . . . ?
Zr1 C1 C5 C4 64.3(4) . . . . ?
Zr1 C1 C5 C6 -125.5(6) . . . . ?
C3 C4 C5 Zr1 66.6(4) . . . . ?
C3 C4 C5 C6 -168.1(6) . . . . ?
C3 C4 C5 C1 1.5(7) . . . . ?
C3 C2 C10 C11 20.3(9) . . . . ?
C3 C2 C10 C12 143.0(7) . . . . ?
C3 C2 C10 C13 -98.4(8) . . . . ?
C3 C2 C1 Zr1 -64.8(4) . . . . ?
C3 C2 C1 C5 2.0(7) . . . . ?
C4 C3 C2 Zr1 -66.6(4) . . . . ?
C4 C3 C2 C10 166.5(6) . . . . ?
C4 C3 C2 C1 -1.0(7) . . . . ?
C2 C3 C4 Zr1 67.7(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C2 C1 C5 Zr1 -66.4(4) . . . . ?
C2 C1 C5 C4 -2.1(7) . . . . ?
C2 C1 C5 C6 168.1(5) . . . . ?
C10 C2 C1 Zr1 127.1(6) . . . . ?
C10 C2 C1 C5 -166.2(6) . . . . ?
C1 C2 C10 C11 -174.3(6) . . . . ?
C1 C2 C10 C12 -51.5(8) . . . . ?
C1 C2 C10 C13 67.1(8) . . . . ?
C8 C6 C5 Zr1 -49.5(8) . . . . ?
C8 C6 C5 C4 -146.7(7) . . . . ?
C8 C6 C5 C1 45.4(9) . . . . ?
C7 C6 C5 Zr1 74.5(7) . . . . ?
C7 C6 C5 C4 -22.7(9) . . . . ?
C7 C6 C5 C1 169.4(6) . . . . ?
C9 C6 C5 Zr1 -168.0(4) . . . . ?
C9 C6 C5 C4 94.8(8) . . . . ?
C9 C6 C5 C1 -73.1(8) . . . . ?

_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 2.000
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_ap_aps
_database_code_depnum_ccdc_archive 'CCDC 2079760'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H87 Fe3 Sb6'
_chemical_formula_sum            'C51 H87 Fe3 Sb6'
_chemical_formula_weight         1598.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H87Fe3Sb6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4528(3)
_cell_length_b                   14.3499(4)
_cell_length_c                   20.1596(5)
_cell_angle_alpha                93.653(2)
_cell_angle_beta                 101.854(2)
_cell_angle_gamma                104.007(2)
_cell_volume                     2850.83(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17186
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      66.4100
_cell_measurement_theta_min      4.1190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.318
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1554
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 12 0.0155
-1 3 12 0.0164
-6 1 6 0.0704
3 2 8 0.0445
-1 4 11 0.0169
1 -8 -7 0.0213
-2 7 7 0.0205
5 4 -3 0.0533
0 -9 5 0.0413
0 7 -9 0.0155
0 0 -13 0.0169

_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.8734 3.1077 11.8392 0.1967 0.8295 0.5226
-1.0000 3.0000 12.0000 0.2079 0.8183 0.5431
-6.0000 1.0000 6.0001 -0.0381 -0.1640 0.9163
3.0000 2.0000 7.9999 0.2606 0.9024 -0.0680
-1.0000 4.0000 11.0000 0.0854 0.8365 0.5086
1.0000 -8.0000 -7.0000 0.4043 -0.9093 -0.3706
-2.0000 7.0000 7.0000 -0.3557 0.7364 0.4871
5.0000 4.0000 -3.0001 -0.2828 0.6169 -0.6891
0.0000 -9.0000 5.0000 0.9397 -0.3934 0.1693
-0.0000 7.0000 -9.0000 -0.9382 0.0126 -0.3120
0.0000 0.0000 -13.0000 -0.5273 -0.7462 -0.4587

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29637
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.775
_diffrn_reflns_theta_max         66.775
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 115.00   1.00   20.00    --   41.41  57.00 120.00  103
  2  ω     -3.00  96.00   1.00   20.00    --   41.41-125.00 -60.00   99
  3  ω    -34.00  68.00   1.00   20.00    --   41.41 -38.00 -30.00  102
  4  ω      9.00 133.00   1.00   80.00    --   93.50 -92.00 -74.85  124
  5  ω      9.00 133.00   1.00   80.00    --   93.50 -93.00  32.05  124
  6  ω     19.00 124.00   1.00   80.00    --   93.50 -61.00  90.00  105
  7  ω     66.00 168.00   1.00   80.00    --   93.50  45.00  30.00  102
  8  ω     11.00  47.00   1.00   80.00    --   93.50 -95.00 -30.00   36
  9  ω     51.00  80.00   1.00   80.00    --   93.50 -95.00 -30.00   29
 10  ω     97.00 137.00   1.00   80.00    --   93.50  61.00  60.00   40
 11  ω     20.00 113.00   1.00   80.00    --   93.50 -45.00-180.00   93
 12  ω     66.00 132.00   1.00   80.00    --   93.50 -92.00 138.65   66
 13  ω    140.00 166.00   1.00   80.00    --   93.50  61.00  60.00   26
 14  ω     10.00  78.00   1.00   80.00    --   93.50 -95.00-150.00   68
 15  ω     26.00 123.00   1.00   80.00    --   93.50 -61.00  30.00   97
 16  ω     16.00  46.00   1.00   80.00    --   93.50 -30.00  60.00   30
 17  ω     50.00 106.00   1.00   80.00    --   93.50 -30.00  60.00   56
 18  ω     11.00  74.00   1.00   80.00    --   93.50 -95.00-180.00   63
 19  ω     42.00 115.00   1.00   80.00    --   93.50  15.00  30.00   73
 20  ω    125.00 159.00   1.00   80.00    --   93.50  15.00  30.00   34
 21  ω     12.00  59.00   1.00   80.00    --   93.50 -92.00 -16.43   47
 22  ω     65.00 127.00   1.00   80.00    --   93.50 -92.00 -16.43   62
 23  ω     10.00  36.00   1.00   80.00    --   93.50 -92.00 138.65   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332717000
_diffrn_orient_matrix_UB_12      -0.0818731000
_diffrn_orient_matrix_UB_13      0.0405633000
_diffrn_orient_matrix_UB_21      0.0973367000
_diffrn_orient_matrix_UB_22      0.0756058000
_diffrn_orient_matrix_UB_23      0.0574028000
_diffrn_orient_matrix_UB_31      -0.1172958000
_diffrn_orient_matrix_UB_32      0.0007952000
_diffrn_orient_matrix_UB_33      0.0352828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_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                9103
_reflns_number_total             10011
_reflns_odcompleteness_completeness 98.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+0.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0495
_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:
 C21(H21), C4(H4), C35(H35), C1(H1), C18(H18), C38(H38)
2.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C25(H25a,H25b,H25c), C15(H15a,H15b,H15c), C30(H30a,H30b,
 H30c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C51(H51a,H51b,H51c), C28(H28a,
 H28b,H28c), C7(H7a,H7b,H7c), C12(H12a,H12b,H12c), C17(H17a,H17b,H17c),
 C11(H11a,H11b,H11c), C29(H29a,H29b,H29c), C45(H45a,H45b,H45c), C50(H50a,H50b,
 H50c), C47(H47a,H47b,H47c), C24(H24a,H24b,H24c), C13(H13a,H13b,H13c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C34(H34a,H34b,H34c), C49(H49a,H49b,H49c), C42(H42a,
 H42b,H42c), C16(H16a,H16b,H16c), C43(H43a,H43b,H43c), C41(H41a,H41b,H41c),
 C46(H46a,H46b,H46c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sb6 Sb 0.17299(2) 0.64390(2) 0.15627(2) 0.01255(5) Uani 1 1 d . . . . .
Sb3 Sb 0.46924(2) 0.67164(2) 0.22268(2) 0.01290(5) Uani 1 1 d . . . . .
Sb2 Sb 0.39870(2) 0.61343(2) 0.34912(2) 0.01194(5) Uani 1 1 d . . . . .
Sb4 Sb 0.15801(2) 0.79028(2) 0.26094(2) 0.01177(5) Uani 1 1 d . . . . .
Sb1 Sb 0.45717(2) 0.81806(2) 0.32725(2) 0.01206(5) Uani 1 1 d . . . . .
Sb5 Sb 0.09870(2) 0.58809(2) 0.28370(2) 0.01178(5) Uani 1 1 d . . . . .
Fe2 Fe 0.25224(4) 0.72910(3) 0.37525(2) 0.00950(9) Uani 1 1 d . . . . .
Fe3 Fe 0.27054(4) 0.52199(3) 0.22919(2) 0.01098(9) Uani 1 1 d . . . . .
Fe1 Fe 0.35366(4) 0.81112(3) 0.19640(2) 0.01091(9) Uani 1 1 d . . . . .
C21 C 0.1804(3) 0.6819(2) 0.46102(14) 0.0128(6) Uani 1 1 d . . . . .
H21 H 0.142101 0.615535 0.464010 0.015 Uiso 1 1 calc R U . . .
C20 C 0.1043(3) 0.7470(2) 0.43262(15) 0.0141(6) Uani 1 1 d . . . . .
C4 C 0.2688(3) 0.4165(2) 0.15077(15) 0.0167(6) Uani 1 1 d . . . . .
H4 H 0.276119 0.431538 0.106259 0.020 Uiso 1 1 calc R U . . .
C35 C 0.4058(3) 0.9603(2) 0.18629(16) 0.0159(6) Uani 1 1 d . . . . .
H35 H 0.415917 1.008733 0.222807 0.019 Uiso 1 1 calc R U . . .
C39 C 0.2831(3) 0.9170(2) 0.13847(15) 0.0141(6) Uani 1 1 d . . . . .
C3 C 0.1439(3) 0.3876(2) 0.17180(15) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.3192(3) 0.7294(2) 0.48379(14) 0.0133(6) Uani 1 1 d . . . . .
C27 C -0.0512(3) 0.7194(2) 0.41975(16) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.3243(3) 0.3972(2) 0.26225(16) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.375939 0.396099 0.306714 0.018 Uiso 1 1 calc R U . . .
C37 C 0.4523(3) 0.8478(2) 0.11404(15) 0.0158(6) Uani 1 1 d . . . . .
C31 C 0.4253(3) 0.6968(2) 0.53410(15) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.3802(3) 0.4196(2) 0.20514(16) 0.0161(6) Uani 1 1 d . . . . .
C14 C 0.5239(3) 0.4193(2) 0.19941(17) 0.0215(7) Uani 1 1 d . . . . .
C44 C 0.5069(3) 0.7936(3) 0.06195(17) 0.0234(7) Uani 1 1 d . . . . .
C2 C 0.1793(3) 0.3764(2) 0.24418(15) 0.0146(6) Uani 1 1 d . . . . .
C19 C 0.2038(3) 0.8387(2) 0.43568(14) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.3327(3) 0.8242(2) 0.46615(14) 0.0131(6) Uani 1 1 d . . . . .
H18 H 0.416417 0.872071 0.473490 0.016 Uiso 1 1 calc R U . . .
C26 C 0.0693(3) 0.9624(2) 0.38678(18) 0.0219(7) Uani 1 1 d . . . . .
H26A H 0.056448 0.934433 0.339504 0.033 Uiso 1 1 calc R U . . .
H26B H 0.078212 1.032159 0.388218 0.033 Uiso 1 1 calc R U . . .
H26C H -0.008889 0.931914 0.404751 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3143(3) 1.0007(2) 0.40075(17) 0.0200(7) Uani 1 1 d . . . . .
H25A H 0.400896 0.996930 0.428894 0.030 Uiso 1 1 calc R U . . .
H25B H 0.312090 1.068532 0.400631 0.030 Uiso 1 1 calc R U . . .
H25C H 0.304250 0.971942 0.353936 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3118(3) 0.8463(2) 0.09580(15) 0.0146(6) Uani 1 1 d . . . . .
H38 H 0.246622 0.803564 0.059892 0.018 Uiso 1 1 calc R U . . .
C36 C 0.5132(3) 0.9217(2) 0.17249(16) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.6300(3) 0.4674(3) 0.26388(18) 0.0250(7) Uani 1 1 d . . . . .
H15A H 0.630826 0.535679 0.271624 0.037 Uiso 1 1 calc R U . . .
H15B H 0.719421 0.462630 0.258538 0.037 Uiso 1 1 calc R U . . .
H15C H 0.608223 0.434845 0.302966 0.037 Uiso 1 1 calc R U . . .
C30 C -0.1262(3) 0.7339(2) 0.34921(17) 0.0216(7) Uani 1 1 d . . . . .
H30A H -0.084856 0.798240 0.338217 0.032 Uiso 1 1 calc R U . . .
H30B H -0.221501 0.728366 0.349269 0.032 Uiso 1 1 calc R U . . .
H30C H -0.120339 0.684460 0.314957 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3870(3) 0.5870(2) 0.53448(17) 0.0217(7) Uani 1 1 d . . . . .
H32A H 0.299479 0.566612 0.546927 0.033 Uiso 1 1 calc R U . . .
H32B H 0.456494 0.568828 0.567802 0.033 Uiso 1 1 calc R U . . .
H32C H 0.380638 0.555331 0.488961 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1976(3) 0.9450(2) 0.43026(16) 0.0166(6) Uani 1 1 d . . . . .
C33 C 0.5666(3) 0.7311(2) 0.52040(16) 0.0189(7) Uani 1 1 d . . . . .
H33A H 0.572784 0.691541 0.480327 0.028 Uiso 1 1 calc R U . . .
H33B H 0.634374 0.724813 0.560175 0.028 Uiso 1 1 calc R U . . .
H33C H 0.583194 0.799022 0.511905 0.028 Uiso 1 1 calc R U . . .
C51 C 0.0276(3) 0.8761(3) 0.09389(18) 0.0237(7) Uani 1 1 d . . . . .
H51A H 0.039123 0.835012 0.055988 0.036 Uiso 1 1 calc R U . . .
H51B H -0.047178 0.905069 0.077697 0.036 Uiso 1 1 calc R U . . .
H51C H 0.007147 0.836787 0.130291 0.036 Uiso 1 1 calc R U . . .
C28 C -0.1062(3) 0.6118(2) 0.42748(18) 0.0222(7) Uani 1 1 d . . . . .
H28A H -0.079998 0.571514 0.394240 0.033 Uiso 1 1 calc R U . . .
H28B H -0.205183 0.595811 0.419367 0.033 Uiso 1 1 calc R U . . .
H28C H -0.068404 0.599530 0.473767 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1648(4) 0.3805(2) 0.36882(16) 0.0206(7) Uani 1 1 d . . . . .
H7A H 0.262437 0.386498 0.379830 0.031 Uiso 1 1 calc R U . . .
H7B H 0.122899 0.343337 0.401508 0.031 Uiso 1 1 calc R U . . .
H7C H 0.148906 0.445048 0.371403 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1022(3) 0.3280(2) 0.29617(17) 0.0193(7) Uani 1 1 d . . . . .
C12 C -0.1016(3) 0.4042(2) 0.13211(18) 0.0231(7) Uani 1 1 d . . . . .
H12A H -0.112180 0.396336 0.178780 0.035 Uiso 1 1 calc R U . . .
H12B H -0.187482 0.372967 0.099718 0.035 Uiso 1 1 calc R U . . .
H12C H -0.075528 0.473217 0.126978 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5602(4) 0.4658(3) 0.13738(19) 0.0281(8) Uani 1 1 d . . . . .
H17A H 0.493864 0.432053 0.095954 0.042 Uiso 1 1 calc R U . . .
H17B H 0.650682 0.461171 0.134011 0.042 Uiso 1 1 calc R U . . .
H17C H 0.559248 0.534002 0.142346 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0405(4) 0.2463(2) 0.11047(18) 0.0266(8) Uani 1 1 d . . . . .
H11A H 0.030813 0.217988 0.100375 0.040 Uiso 1 1 calc R U . . .
H11B H -0.121519 0.224274 0.073201 0.040 Uiso 1 1 calc R U . . .
H11C H -0.062425 0.225934 0.153188 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0877(4) 0.7770(3) 0.47664(19) 0.0249(7) Uani 1 1 d . . . . .
H29A H -0.038682 0.766116 0.521162 0.037 Uiso 1 1 calc R U . . .
H29B H -0.185351 0.755738 0.473531 0.037 Uiso 1 1 calc R U . . .
H29C H -0.062176 0.846122 0.471539 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6479(4) 0.7775(3) 0.0852(2) 0.0328(9) Uani 1 1 d . . . . .
H45A H 0.715540 0.840116 0.096602 0.049 Uiso 1 1 calc R U . . .
H45B H 0.667570 0.739327 0.048276 0.049 Uiso 1 1 calc R U . . .
H45C H 0.650821 0.742617 0.125468 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1821(4) 1.0221(3) 0.06549(19) 0.0290(8) Uani 1 1 d . . . . .
H50A H 0.266236 1.073239 0.082339 0.043 Uiso 1 1 calc R U . . .
H50B H 0.106117 1.051410 0.053445 0.043 Uiso 1 1 calc R U . . .
H50C H 0.188999 0.983767 0.025028 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4102(4) 0.6929(3) 0.03522(17) 0.0274(8) Uani 1 1 d . . . . .
H47A H 0.407902 0.652834 0.072774 0.041 Uiso 1 1 calc R U . . .
H47B H 0.442251 0.662196 -0.000694 0.041 Uiso 1 1 calc R U . . .
H47C H 0.319042 0.699525 0.016571 0.041 Uiso 1 1 calc R U . . .
C48 C 0.1582(3) 0.9562(2) 0.12153(16) 0.0190(7) Uani 1 1 d . . . . .
C24 C 0.2178(4) 0.9909(2) 0.50443(17) 0.0239(7) Uani 1 1 d . . . . .
H24A H 0.145369 0.955575 0.524524 0.036 Uiso 1 1 calc R U . . .
H24B H 0.215065 1.058712 0.504426 0.036 Uiso 1 1 calc R U . . .
H24C H 0.305635 0.987550 0.531345 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0316(4) 0.3837(2) 0.04746(16) 0.0231(7) Uani 1 1 d . . . . .
H13A H 0.068291 0.453833 0.050176 0.035 Uiso 1 1 calc R U . . .
H13B H -0.054867 0.363498 0.013642 0.035 Uiso 1 1 calc R U . . .
H13C H 0.095664 0.350726 0.033835 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0507(3) 0.3200(2) 0.28407(18) 0.0241(7) Uani 1 1 d . . . . .
H8A H -0.065465 0.384915 0.284276 0.036 Uiso 1 1 calc R U . . .
H8B H -0.086448 0.287975 0.320415 0.036 Uiso 1 1 calc R U . . .
H8C H -0.097346 0.282111 0.239831 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1201(4) 0.2244(2) 0.29546(19) 0.0272(8) Uani 1 1 d . . . . .
H9A H 0.078057 0.188714 0.250008 0.041 Uiso 1 1 calc R U . . .
H9B H 0.076683 0.191415 0.329337 0.041 Uiso 1 1 calc R U . . .
H9C H 0.216794 0.227178 0.306577 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4250(4) 0.7449(3) 0.60491(16) 0.0230(7) Uani 1 1 d . . . . .
H34A H 0.452034 0.815441 0.605954 0.035 Uiso 1 1 calc R U . . .
H34B H 0.488902 0.724947 0.640287 0.035 Uiso 1 1 calc R U . . .
H34C H 0.333796 0.724901 0.613364 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6623(3) 0.9730(2) 0.20771(19) 0.0244(7) Uani 1 1 d . . . . .
C49 C 0.1436(4) 1.0187(3) 0.18281(19) 0.0265(8) Uani 1 1 d . . . . .
H49A H 0.129973 0.978844 0.219770 0.040 Uiso 1 1 calc R U . . .
H49B H 0.065565 1.045367 0.169092 0.040 Uiso 1 1 calc R U . . .
H49C H 0.225886 1.071676 0.198686 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7471(3) 0.9063(3) 0.2391(2) 0.0289(8) Uani 1 1 d . . . . .
H42A H 0.714925 0.881701 0.278616 0.043 Uiso 1 1 calc R U . . .
H42B H 0.842465 0.942674 0.253716 0.043 Uiso 1 1 calc R U . . .
H42C H 0.738119 0.851852 0.205012 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5231(4) 0.3115(3) 0.1890(2) 0.0313(8) Uani 1 1 d . . . . .
H16A H 0.499679 0.279982 0.228219 0.047 Uiso 1 1 calc R U . . .
H16B H 0.613089 0.306421 0.184914 0.047 Uiso 1 1 calc R U . . .
H16C H 0.456126 0.279621 0.147300 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0091(3) 0.3571(2) 0.11774(16) 0.0197(7) Uani 1 1 d . . . . .
C43 C 0.7274(4) 1.0278(3) 0.1545(2) 0.0338(9) Uani 1 1 d . . . . .
H43A H 0.731775 0.981167 0.117893 0.051 Uiso 1 1 calc R U . . .
H43B H 0.819115 1.066467 0.176547 0.051 Uiso 1 1 calc R U . . .
H43C H 0.672722 1.070455 0.135343 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6686(4) 1.0497(3) 0.2659(2) 0.0324(8) Uani 1 1 d . . . . .
H41A H 0.627496 1.099683 0.247070 0.049 Uiso 1 1 calc R U . . .
H41B H 0.763293 1.079140 0.289148 0.049 Uiso 1 1 calc R U . . .
H41C H 0.619004 1.019063 0.298475 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5064(4) 0.8538(3) 0.00089(19) 0.0357(9) Uani 1 1 d . . . . .
H46A H 0.414436 0.859399 -0.017121 0.053 Uiso 1 1 calc R U . . .
H46B H 0.536798 0.821549 -0.034979 0.053 Uiso 1 1 calc R U . . .
H46C H 0.567644 0.918425 0.016101 0.053 Uiso 1 1 calc R U . . .


_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
Sb6 Sb3 3.0286(3) . ?
Sb6 Sb4 2.9359(3) . ?
Sb6 Sb5 2.9367(3) . ?
Sb6 Fe3 2.6147(5) . ?
Sb6 Fe1 2.6287(5) . ?
Sb3 Sb2 2.9127(3) . ?
Sb3 Sb1 2.9236(3) . ?
Sb3 Fe3 2.6328(5) . ?
Sb3 Fe1 2.6055(5) . ?
Sb2 Sb1 2.9322(3) . ?
Sb2 Sb5 3.0648(3) . ?
Sb2 Fe2 2.6127(4) . ?
Sb2 Fe3 2.6030(5) . ?
Sb4 Sb1 3.0554(3) . ?
Sb4 Sb5 2.9033(3) . ?
Sb4 Fe2 2.6068(5) . ?
Sb4 Fe1 2.6099(5) . ?
Sb1 Fe2 2.6153(5) . ?
Sb1 Fe1 2.6231(5) . ?
Sb5 Fe2 2.6099(5) . ?
Sb5 Fe3 2.6146(5) . ?
Fe2 C21 2.109(3) . ?
Fe2 C20 2.164(3) . ?
Fe2 C22 2.155(3) . ?
Fe2 C19 2.147(3) . ?
Fe2 C18 2.102(3) . ?
Fe3 C4 2.113(3) . ?
Fe3 C3 2.159(3) . ?
Fe3 C1 2.110(3) . ?
Fe3 C5 2.159(3) . ?
Fe3 C2 2.145(3) . ?
Fe1 C35 2.112(3) . ?
Fe1 C39 2.152(3) . ?
Fe1 C37 2.156(3) . ?
Fe1 C38 2.105(3) . ?
Fe1 C36 2.163(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.440(4) . ?
C21 C22 1.410(4) . ?
C20 C27 1.540(4) . ?
C20 C19 1.455(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.430(5) . ?
C4 C5 1.415(4) . ?
C35 H35 0.9500 . ?
C35 C39 1.411(4) . ?
C35 C36 1.434(4) . ?
C39 C38 1.415(4) . ?
C39 C48 1.528(4) . ?
C3 C2 1.459(4) . ?
C3 C10 1.541(4) . ?
C22 C31 1.525(4) . ?
C22 C18 1.408(4) . ?
C27 C30 1.529(5) . ?
C27 C28 1.542(4) . ?
C27 C29 1.535(4) . ?
C1 H1 0.9500 . ?
C1 C5 1.415(4) . ?
C1 C2 1.435(5) . ?
C37 C44 1.546(4) . ?
C37 C38 1.434(4) . ?
C37 C36 1.457(5) . ?
C31 C32 1.530(5) . ?
C31 C33 1.527(5) . ?
C31 C34 1.547(4) . ?
C5 C14 1.531(5) . ?
C14 C15 1.523(5) . ?
C14 C17 1.527(5) . ?
C14 C16 1.547(5) . ?
C44 C45 1.530(5) . ?
C44 C47 1.540(5) . ?
C44 C46 1.548(5) . ?
C2 C6 1.549(4) . ?
C19 C18 1.432(4) . ?
C19 C23 1.552(4) . ?
C18 H18 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.528(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.538(5) . ?
C38 H38 0.9500 . ?
C36 C40 1.549(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 C24 1.547(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C48 1.530(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.539(5) . ?
C6 C8 1.540(5) . ?
C6 C9 1.543(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.540(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.535(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.540(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.535(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C10 1.540(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 C42 1.537(5) . ?
C40 C43 1.542(5) . ?
C40 C41 1.535(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb4 Sb6 Sb3 89.451(7) . . ?
Sb4 Sb6 Sb5 59.257(6) . . ?
Sb5 Sb6 Sb3 90.171(7) . . ?
Fe3 Sb6 Sb3 55.031(11) . . ?
Fe3 Sb6 Sb4 102.591(12) . . ?
Fe3 Sb6 Sb5 55.833(11) . . ?
Fe3 Sb6 Fe1 104.749(15) . . ?
Fe1 Sb6 Sb3 54.290(11) . . ?
Fe1 Sb6 Sb4 55.610(11) . . ?
Fe1 Sb6 Sb5 102.813(12) . . ?
Sb2 Sb3 Sb6 90.530(7) . . ?
Sb2 Sb3 Sb1 60.317(6) . . ?
Sb1 Sb3 Sb6 91.076(7) . . ?
Fe3 Sb3 Sb6 54.469(11) . . ?
Fe3 Sb3 Sb2 55.714(11) . . ?
Fe3 Sb3 Sb1 103.592(12) . . ?
Fe1 Sb3 Sb6 55.005(11) . . ?
Fe1 Sb3 Sb2 103.872(12) . . ?
Fe1 Sb3 Sb1 56.289(11) . . ?
Fe1 Sb3 Fe3 104.890(15) . . ?
Sb3 Sb2 Sb1 60.025(6) . . ?
Sb3 Sb2 Sb5 89.913(7) . . ?
Sb1 Sb2 Sb5 90.014(7) . . ?
Fe2 Sb2 Sb3 102.996(12) . . ?
Fe2 Sb2 Sb1 55.928(11) . . ?
Fe2 Sb2 Sb5 54.025(11) . . ?
Fe3 Sb2 Sb3 56.688(11) . . ?
Fe3 Sb2 Sb1 104.119(12) . . ?
Fe3 Sb2 Sb5 54.204(11) . . ?
Fe3 Sb2 Fe2 104.164(15) . . ?
Sb6 Sb4 Sb1 90.312(7) . . ?
Sb5 Sb4 Sb6 60.386(6) . . ?
Sb5 Sb4 Sb1 90.744(7) . . ?
Fe2 Sb4 Sb6 103.502(11) . . ?
Fe2 Sb4 Sb1 54.321(11) . . ?
Fe2 Sb4 Sb5 56.234(11) . . ?
Fe2 Sb4 Fe1 104.512(15) . . ?
Fe1 Sb4 Sb6 56.219(11) . . ?
Fe1 Sb4 Sb1 54.478(11) . . ?
Fe1 Sb4 Sb5 104.202(12) . . ?
Sb3 Sb1 Sb2 59.658(6) . . ?
Sb3 Sb1 Sb4 89.161(7) . . ?
Sb2 Sb1 Sb4 89.441(7) . . ?
Fe2 Sb1 Sb3 102.638(12) . . ?
Fe2 Sb1 Sb2 55.843(10) . . ?
Fe2 Sb1 Sb4 54.060(11) . . ?
Fe2 Sb1 Fe1 103.897(15) . . ?
Fe1 Sb1 Sb3 55.718(11) . . ?
Fe1 Sb1 Sb2 102.898(12) . . ?
Fe1 Sb1 Sb4 54.075(11) . . ?
Sb6 Sb5 Sb2 89.372(7) . . ?
Sb4 Sb5 Sb6 60.357(6) . . ?
Sb4 Sb5 Sb2 89.796(7) . . ?
Fe2 Sb5 Sb6 103.400(12) . . ?
Fe2 Sb5 Sb2 54.111(11) . . ?
Fe2 Sb5 Sb4 56.132(11) . . ?
Fe2 Sb5 Fe3 103.918(15) . . ?
Fe3 Sb5 Sb6 55.835(11) . . ?
Fe3 Sb5 Sb2 53.854(11) . . ?
Fe3 Sb5 Sb4 103.474(12) . . ?
Sb2 Fe2 Sb1 68.230(12) . . ?
Sb4 Fe2 Sb2 107.681(16) . . ?
Sb4 Fe2 Sb1 71.619(12) . . ?
Sb4 Fe2 Sb5 67.634(12) . . ?
Sb5 Fe2 Sb2 71.865(12) . . ?
Sb5 Fe2 Sb1 108.552(16) . . ?
C21 Fe2 Sb2 105.26(8) . . ?
C21 Fe2 Sb4 137.35(8) . . ?
C21 Fe2 Sb1 147.56(9) . . ?
C21 Fe2 Sb5 98.53(8) . . ?
C21 Fe2 C20 39.37(11) . . ?
C21 Fe2 C22 38.59(12) . . ?
C21 Fe2 C19 65.62(11) . . ?
C20 Fe2 Sb2 143.06(8) . . ?
C20 Fe2 Sb4 100.75(8) . . ?
C20 Fe2 Sb1 145.30(8) . . ?
C20 Fe2 Sb5 98.72(8) . . ?
C22 Fe2 Sb2 91.93(8) . . ?
C22 Fe2 Sb4 158.37(8) . . ?
C22 Fe2 Sb1 108.97(8) . . ?
C22 Fe2 Sb5 129.22(8) . . ?
C22 Fe2 C20 65.95(11) . . ?
C19 Fe2 Sb2 154.68(8) . . ?
C19 Fe2 Sb4 92.81(8) . . ?
C19 Fe2 Sb1 106.06(8) . . ?
C19 Fe2 Sb5 131.37(8) . . ?
C19 Fe2 C20 39.45(12) . . ?
C19 Fe2 C22 65.96(11) . . ?
C18 Fe2 Sb2 115.38(8) . . ?
C18 Fe2 Sb4 121.23(8) . . ?
C18 Fe2 Sb1 88.96(8) . . ?
C18 Fe2 Sb5 162.44(8) . . ?
C18 Fe2 C21 64.48(11) . . ?
C18 Fe2 C20 65.61(11) . . ?
C18 Fe2 C22 38.61(11) . . ?
C18 Fe2 C19 39.37(12) . . ?
Sb6 Fe3 Sb3 70.500(13) . . ?
Sb6 Fe3 Sb5 68.332(12) . . ?
Sb2 Fe3 Sb6 108.005(16) . . ?
Sb2 Fe3 Sb3 67.599(13) . . ?
Sb2 Fe3 Sb5 71.943(12) . . ?
Sb5 Fe3 Sb3 107.246(16) . . ?
C4 Fe3 Sb6 100.17(9) . . ?
C4 Fe3 Sb3 104.93(9) . . ?
C4 Fe3 Sb2 145.41(9) . . ?
C4 Fe3 Sb5 139.08(9) . . ?
C4 Fe3 C3 39.09(12) . . ?
C4 Fe3 C5 38.68(12) . . ?
C4 Fe3 C2 65.85(12) . . ?
C3 Fe3 Sb6 99.50(8) . . ?
C3 Fe3 Sb3 142.03(9) . . ?
C3 Fe3 Sb2 146.50(9) . . ?
C3 Fe3 Sb5 102.08(8) . . ?
C3 Fe3 C5 65.74(12) . . ?
C1 Fe3 Sb6 163.81(9) . . ?
C1 Fe3 Sb3 117.14(9) . . ?
C1 Fe3 Sb2 88.18(8) . . ?
C1 Fe3 Sb5 119.04(8) . . ?
C1 Fe3 C4 64.56(12) . . ?
C1 Fe3 C3 65.46(12) . . ?
C1 Fe3 C5 38.70(12) . . ?
C1 Fe3 C2 39.41(12) . . ?
C5 Fe3 Sb6 131.14(8) . . ?
C5 Fe3 Sb3 92.79(9) . . ?
C5 Fe3 Sb2 106.77(9) . . ?
C5 Fe3 Sb5 156.91(9) . . ?
C2 Fe3 Sb6 131.18(8) . . ?
C2 Fe3 Sb3 156.41(8) . . ?
C2 Fe3 Sb2 106.88(8) . . ?
C2 Fe3 Sb5 91.74(8) . . ?
C2 Fe3 C3 39.64(12) . . ?
C2 Fe3 C5 66.20(11) . . ?
Sb3 Fe1 Sb6 70.705(13) . . ?
Sb3 Fe1 Sb4 107.198(16) . . ?
Sb3 Fe1 Sb1 67.993(12) . . ?
Sb4 Fe1 Sb6 68.171(12) . . ?
Sb4 Fe1 Sb1 71.446(12) . . ?
Sb1 Fe1 Sb6 108.000(16) . . ?
C35 Fe1 Sb6 146.26(9) . . ?
C35 Fe1 Sb3 139.82(9) . . ?
C35 Fe1 Sb4 104.00(8) . . ?
C35 Fe1 Sb1 99.53(9) . . ?
C35 Fe1 C39 38.62(12) . . ?
C35 Fe1 C37 65.54(12) . . ?
C35 Fe1 C36 39.19(12) . . ?
C39 Fe1 Sb6 107.69(8) . . ?
C39 Fe1 Sb3 157.56(8) . . ?
C39 Fe1 Sb4 92.13(8) . . ?
C39 Fe1 Sb1 130.89(8) . . ?
C39 Fe1 C37 65.98(11) . . ?
C39 Fe1 C36 65.83(11) . . ?
C37 Fe1 Sb6 107.74(9) . . ?
C37 Fe1 Sb3 92.76(8) . . ?
C37 Fe1 Sb4 155.98(8) . . ?
C37 Fe1 Sb1 130.08(9) . . ?
C37 Fe1 C36 39.43(12) . . ?
C38 Fe1 Sb6 89.08(9) . . ?
C38 Fe1 Sb3 119.47(8) . . ?
C38 Fe1 Sb4 116.96(8) . . ?
C38 Fe1 Sb1 162.92(9) . . ?
C38 Fe1 C35 64.59(12) . . ?
C38 Fe1 C39 38.79(12) . . ?
C38 Fe1 C37 39.31(12) . . ?
C38 Fe1 C36 65.55(12) . . ?
C36 Fe1 Sb6 147.11(9) . . ?
C36 Fe1 Sb3 102.79(8) . . ?
C36 Fe1 Sb4 141.15(9) . . ?
C36 Fe1 Sb1 98.36(9) . . ?
Fe2 C21 H21 122.3 . . ?
C20 C21 Fe2 72.36(16) . . ?
C20 C21 H21 124.4 . . ?
C22 C21 Fe2 72.47(17) . . ?
C22 C21 H21 124.4 . . ?
C22 C21 C20 111.1(3) . . ?
C21 C20 Fe2 68.27(16) . . ?
C21 C20 C27 120.6(3) . . ?
C21 C20 C19 105.6(3) . . ?
C27 C20 Fe2 136.1(2) . . ?
C19 C20 Fe2 69.67(15) . . ?
C19 C20 C27 132.4(3) . . ?
Fe3 C4 H4 122.4 . . ?
C3 C4 Fe3 72.19(16) . . ?
C3 C4 H4 124.5 . . ?
C5 C4 Fe3 72.43(16) . . ?
C5 C4 H4 124.5 . . ?
C5 C4 C3 110.9(3) . . ?
Fe1 C35 H35 122.5 . . ?
C39 C35 Fe1 72.23(17) . . ?
C39 C35 H35 124.5 . . ?
C39 C35 C36 111.0(3) . . ?
C36 C35 Fe1 72.32(17) . . ?
C36 C35 H35 124.5 . . ?
C35 C39 Fe1 69.15(17) . . ?
C35 C39 C38 105.8(3) . . ?
C35 C39 C48 127.3(3) . . ?
C38 C39 Fe1 68.81(16) . . ?
C38 C39 C48 124.7(3) . . ?
C48 C39 Fe1 139.6(2) . . ?
C4 C3 Fe3 68.71(17) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C10 119.8(3) . . ?
C2 C3 Fe3 69.67(17) . . ?
C2 C3 C10 132.6(3) . . ?
C10 C3 Fe3 135.6(2) . . ?
C21 C22 Fe2 68.93(16) . . ?
C21 C22 C31 127.2(3) . . ?
C31 C22 Fe2 139.3(2) . . ?
C18 C22 Fe2 68.65(16) . . ?
C18 C22 C21 105.7(3) . . ?
C18 C22 C31 125.1(3) . . ?
C20 C27 C28 110.8(2) . . ?
C30 C27 C20 115.6(3) . . ?
C30 C27 C28 105.8(3) . . ?
C30 C27 C29 111.2(3) . . ?
C29 C27 C20 106.9(3) . . ?
C29 C27 C28 106.1(3) . . ?
Fe3 C1 H1 123.0 . . ?
C5 C1 Fe3 72.52(17) . . ?
C5 C1 H1 124.4 . . ?
C5 C1 C2 111.1(3) . . ?
C2 C1 Fe3 71.61(17) . . ?
C2 C1 H1 124.4 . . ?
C44 C37 Fe1 136.4(2) . . ?
C38 C37 Fe1 68.43(16) . . ?
C38 C37 C44 116.9(3) . . ?
C38 C37 C36 106.1(3) . . ?
C36 C37 Fe1 70.52(16) . . ?
C36 C37 C44 135.1(3) . . ?
C22 C31 C32 111.7(3) . . ?
C22 C31 C33 112.1(2) . . ?
C22 C31 C34 105.0(2) . . ?
C32 C31 C34 108.5(3) . . ?
C33 C31 C32 110.3(3) . . ?
C33 C31 C34 109.1(3) . . ?
C4 C5 Fe3 68.89(16) . . ?
C4 C5 C1 105.6(3) . . ?
C4 C5 C14 126.7(3) . . ?
C1 C5 Fe3 68.77(16) . . ?
C1 C5 C14 125.7(3) . . ?
C14 C5 Fe3 138.7(2) . . ?
C5 C14 C16 105.5(3) . . ?
C15 C14 C5 112.6(3) . . ?
C15 C14 C17 110.2(3) . . ?
C15 C14 C16 108.4(3) . . ?
C17 C14 C5 111.8(3) . . ?
C17 C14 C16 108.0(3) . . ?
C37 C44 C46 105.5(3) . . ?
C45 C44 C37 118.0(3) . . ?
C45 C44 C47 106.1(3) . . ?
C45 C44 C46 108.8(3) . . ?
C47 C44 C37 110.8(3) . . ?
C47 C44 C46 107.3(3) . . ?
C3 C2 Fe3 70.69(17) . . ?
C3 C2 C6 135.5(3) . . ?
C1 C2 Fe3 68.98(17) . . ?
C1 C2 C3 105.8(3) . . ?
C1 C2 C6 116.9(3) . . ?
C6 C2 Fe3 135.7(2) . . ?
C20 C19 Fe2 70.88(16) . . ?
C20 C19 C23 135.1(3) . . ?
C18 C19 Fe2 68.61(15) . . ?
C18 C19 C20 106.4(2) . . ?
C18 C19 C23 116.6(3) . . ?
C23 C19 Fe2 136.3(2) . . ?
Fe2 C18 H18 122.3 . . ?
C22 C18 Fe2 72.74(17) . . ?
C22 C18 C19 111.1(3) . . ?
C22 C18 H18 124.5 . . ?
C19 C18 Fe2 72.02(17) . . ?
C19 C18 H18 124.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
Fe1 C38 H38 122.3 . . ?
C39 C38 Fe1 72.39(17) . . ?
C39 C38 C37 110.9(3) . . ?
C39 C38 H38 124.6 . . ?
C37 C38 Fe1 72.27(17) . . ?
C37 C38 H38 124.6 . . ?
C35 C36 Fe1 68.50(17) . . ?
C35 C36 C37 106.1(3) . . ?
C35 C36 C40 120.1(3) . . ?
C37 C36 Fe1 70.05(16) . . ?
C37 C36 C40 132.5(3) . . ?
C40 C36 Fe1 135.6(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C23 C19 117.8(3) . . ?
C26 C23 C25 105.3(3) . . ?
C26 C23 C24 108.9(3) . . ?
C25 C23 C19 110.8(2) . . ?
C25 C23 C24 108.2(3) . . ?
C24 C23 C19 105.5(2) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C7 C6 C2 111.1(3) . . ?
C7 C6 C8 105.8(3) . . ?
C7 C6 C9 108.0(3) . . ?
C8 C6 C2 118.0(3) . . ?
C8 C6 C9 107.5(3) . . ?
C9 C6 C2 106.1(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C48 C51 112.6(3) . . ?
C39 C48 C50 105.6(2) . . ?
C39 C48 C49 112.1(3) . . ?
C51 C48 C50 108.7(3) . . ?
C51 C48 C49 110.1(3) . . ?
C49 C48 C50 107.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C40 C36 115.1(3) . . ?
C42 C40 C43 110.5(3) . . ?
C43 C40 C36 107.5(3) . . ?
C41 C40 C36 110.4(3) . . ?
C41 C40 C42 106.5(3) . . ?
C41 C40 C43 106.6(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C10 C3 115.1(3) . . ?
C12 C10 C13 106.0(3) . . ?
C11 C10 C3 107.6(3) . . ?
C11 C10 C12 111.0(3) . . ?
C11 C10 C13 106.4(3) . . ?
C13 C10 C3 110.5(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 C21 C20 C27 131.8(3) . . . . ?
Fe2 C21 C20 C19 -60.02(19) . . . . ?
Fe2 C21 C22 C31 -136.6(3) . . . . ?
Fe2 C21 C22 C18 59.10(19) . . . . ?
Fe2 C20 C27 C30 -41.8(4) . . . . ?
Fe2 C20 C27 C28 78.6(4) . . . . ?
Fe2 C20 C27 C29 -166.2(2) . . . . ?
Fe2 C20 C19 C18 -59.72(18) . . . . ?
Fe2 C20 C19 C23 137.3(3) . . . . ?
Fe2 C22 C31 C32 -74.7(4) . . . . ?
Fe2 C22 C31 C33 49.7(4) . . . . ?
Fe2 C22 C31 C34 168.0(3) . . . . ?
Fe2 C22 C18 C19 62.2(2) . . . . ?
Fe2 C19 C18 C22 -62.6(2) . . . . ?
Fe2 C19 C23 C26 82.9(4) . . . . ?
Fe2 C19 C23 C25 -38.4(4) . . . . ?
Fe2 C19 C23 C24 -155.3(3) . . . . ?
Fe3 C4 C3 C2 -59.7(2) . . . . ?
Fe3 C4 C3 C10 131.3(3) . . . . ?
Fe3 C4 C5 C1 59.3(2) . . . . ?
Fe3 C4 C5 C14 -135.8(3) . . . . ?
Fe3 C3 C2 C1 -60.39(19) . . . . ?
Fe3 C3 C2 C6 136.5(3) . . . . ?
Fe3 C3 C10 C12 -42.7(4) . . . . ?
Fe3 C3 C10 C11 -167.0(3) . . . . ?
Fe3 C3 C10 C13 77.2(4) . . . . ?
Fe3 C1 C5 C4 -59.3(2) . . . . ?
Fe3 C1 C5 C14 135.5(3) . . . . ?
Fe3 C1 C2 C3 61.52(19) . . . . ?
Fe3 C1 C2 C6 -131.6(2) . . . . ?
Fe3 C5 C14 C15 54.3(4) . . . . ?
Fe3 C5 C14 C17 -70.5(4) . . . . ?
Fe3 C5 C14 C16 172.3(3) . . . . ?
Fe3 C2 C6 C7 -39.0(4) . . . . ?
Fe3 C2 C6 C8 83.4(4) . . . . ?
Fe3 C2 C6 C9 -156.1(3) . . . . ?
Fe1 C35 C39 C38 -59.4(2) . . . . ?
Fe1 C35 C39 C48 137.3(3) . . . . ?
Fe1 C35 C36 C37 60.3(2) . . . . ?
Fe1 C35 C36 C40 -131.2(3) . . . . ?
Fe1 C39 C38 C37 -62.4(2) . . . . ?
Fe1 C39 C48 C51 -52.4(4) . . . . ?
Fe1 C39 C48 C50 -170.8(3) . . . . ?
Fe1 C39 C48 C49 72.4(4) . . . . ?
Fe1 C37 C44 C45 -82.4(4) . . . . ?
Fe1 C37 C44 C47 40.1(4) . . . . ?
Fe1 C37 C44 C46 155.9(3) . . . . ?
Fe1 C37 C38 C39 62.5(2) . . . . ?
Fe1 C37 C36 C35 -59.3(2) . . . . ?
Fe1 C37 C36 C40 134.2(3) . . . . ?
Fe1 C36 C40 C42 43.5(5) . . . . ?
Fe1 C36 C40 C43 167.0(3) . . . . ?
Fe1 C36 C40 C41 -77.1(4) . . . . ?
C21 C20 C27 C30 -131.5(3) . . . . ?
C21 C20 C27 C28 -11.1(4) . . . . ?
C21 C20 C27 C29 104.0(3) . . . . ?
C21 C20 C19 Fe2 59.11(19) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C21 C20 C19 C23 -163.6(3) . . . . ?
C21 C22 C31 C32 26.2(4) . . . . ?
C21 C22 C31 C33 150.6(3) . . . . ?
C21 C22 C31 C34 -91.1(3) . . . . ?
C21 C22 C18 Fe2 -59.28(19) . . . . ?
C21 C22 C18 C19 2.9(3) . . . . ?
C20 C21 C22 Fe2 -62.4(2) . . . . ?
C20 C21 C22 C31 160.9(3) . . . . ?
C20 C21 C22 C18 -3.3(3) . . . . ?
C20 C19 C18 Fe2 61.20(19) . . . . ?
C20 C19 C18 C22 -1.4(3) . . . . ?
C20 C19 C23 C26 -29.2(5) . . . . ?
C20 C19 C23 C25 -150.5(3) . . . . ?
C20 C19 C23 C24 92.6(4) . . . . ?
C4 C3 C2 Fe3 59.1(2) . . . . ?
C4 C3 C2 C1 -1.3(3) . . . . ?
C4 C3 C2 C6 -164.4(3) . . . . ?
C4 C3 C10 C12 -131.9(3) . . . . ?
C4 C3 C10 C11 103.8(3) . . . . ?
C4 C3 C10 C13 -12.0(4) . . . . ?
C4 C5 C14 C15 154.0(3) . . . . ?
C4 C5 C14 C17 29.3(4) . . . . ?
C4 C5 C14 C16 -87.9(4) . . . . ?
C35 C39 C38 Fe1 59.6(2) . . . . ?
C35 C39 C38 C37 -2.8(3) . . . . ?
C35 C39 C48 C51 -154.2(3) . . . . ?
C35 C39 C48 C50 87.4(4) . . . . ?
C35 C39 C48 C49 -29.4(4) . . . . ?
C35 C36 C40 C42 132.7(3) . . . . ?
C35 C36 C40 C43 -103.7(3) . . . . ?
C35 C36 C40 C41 12.2(4) . . . . ?
C39 C35 C36 Fe1 -62.2(2) . . . . ?
C39 C35 C36 C37 -1.9(3) . . . . ?
C39 C35 C36 C40 166.5(3) . . . . ?
C3 C4 C5 Fe3 -62.3(2) . . . . ?
C3 C4 C5 C1 -3.1(3) . . . . ?
C3 C4 C5 C14 161.9(3) . . . . ?
C3 C2 C6 C7 -150.4(3) . . . . ?
C3 C2 C6 C8 -28.1(5) . . . . ?
C3 C2 C6 C9 92.5(4) . . . . ?
C22 C21 C20 Fe2 62.5(2) . . . . ?
C22 C21 C20 C27 -165.7(3) . . . . ?
C22 C21 C20 C19 2.5(3) . . . . ?
C27 C20 C19 Fe2 -134.7(3) . . . . ?
C27 C20 C19 C18 165.6(3) . . . . ?
C27 C20 C19 C23 2.7(6) . . . . ?
C1 C5 C14 C15 -44.0(4) . . . . ?
C1 C5 C14 C17 -168.7(3) . . . . ?
C1 C5 C14 C16 74.1(4) . . . . ?
C1 C2 C6 C7 47.8(4) . . . . ?
C1 C2 C6 C8 170.1(3) . . . . ?
C1 C2 C6 C9 -69.3(3) . . . . ?
C37 C36 C40 C42 -62.3(5) . . . . ?
C37 C36 C40 C43 61.2(4) . . . . ?
C37 C36 C40 C41 177.1(3) . . . . ?
C31 C22 C18 Fe2 136.0(3) . . . . ?
C31 C22 C18 C19 -161.7(3) . . . . ?
C5 C4 C3 Fe3 62.5(2) . . . . ?
C5 C4 C3 C2 2.7(3) . . . . ?
C5 C4 C3 C10 -166.2(3) . . . . ?
C5 C1 C2 Fe3 -62.1(2) . . . . ?
C5 C1 C2 C3 -0.6(3) . . . . ?
C5 C1 C2 C6 166.2(2) . . . . ?
C44 C37 C38 Fe1 132.3(3) . . . . ?
C44 C37 C38 C39 -165.2(3) . . . . ?
C44 C37 C36 Fe1 -137.2(4) . . . . ?
C44 C37 C36 C35 163.5(3) . . . . ?
C44 C37 C36 C40 -3.0(6) . . . . ?
C2 C3 C10 C12 62.6(4) . . . . ?
C2 C3 C10 C11 -61.7(4) . . . . ?
C2 C3 C10 C13 -177.5(3) . . . . ?
C2 C1 C5 Fe3 61.6(2) . . . . ?
C2 C1 C5 C4 2.2(3) . . . . ?
C2 C1 C5 C14 -162.9(3) . . . . ?
C19 C20 C27 C30 64.0(4) . . . . ?
C19 C20 C27 C28 -175.7(3) . . . . ?
C19 C20 C27 C29 -60.5(4) . . . . ?
C18 C22 C31 C32 -172.4(3) . . . . ?
C18 C22 C31 C33 -48.0(4) . . . . ?
C18 C22 C31 C34 70.3(4) . . . . ?
C18 C19 C23 C26 169.1(3) . . . . ?
C18 C19 C23 C25 47.8(4) . . . . ?
C18 C19 C23 C24 -69.1(3) . . . . ?
C38 C39 C48 C51 45.4(4) . . . . ?
C38 C39 C48 C50 -73.0(4) . . . . ?
C38 C39 C48 C49 170.2(3) . . . . ?
C38 C37 C44 C45 -168.6(3) . . . . ?
C38 C37 C44 C47 -46.2(4) . . . . ?
C38 C37 C44 C46 69.7(4) . . . . ?
C38 C37 C36 Fe1 59.45(19) . . . . ?
C38 C37 C36 C35 0.2(3) . . . . ?
C38 C37 C36 C40 -166.3(3) . . . . ?
C36 C35 C39 Fe1 62.3(2) . . . . ?
C36 C35 C39 C38 2.9(3) . . . . ?
C36 C35 C39 C48 -160.4(3) . . . . ?
C36 C37 C44 C45 29.3(5) . . . . ?
C36 C37 C44 C47 151.8(3) . . . . ?
C36 C37 C44 C46 -92.4(4) . . . . ?
C36 C37 C38 Fe1 -60.8(2) . . . . ?
C36 C37 C38 C39 1.7(3) . . . . ?
C23 C19 C18 Fe2 -132.2(2) . . . . ?
C23 C19 C18 C22 165.2(2) . . . . ?
C48 C39 C38 Fe1 -136.5(3) . . . . ?
C48 C39 C38 C37 161.1(3) . . . . ?
C10 C3 C2 Fe3 -133.9(3) . . . . ?
C10 C3 C2 C1 165.7(3) . . . . ?
C10 C3 C2 C6 2.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_heve124_2_abs
_database_code_depnum_ccdc_archive 'CCDC 2079757'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_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         'C68 H116 Co4 Sb4'
_chemical_formula_sum            'C68 H116 Co4 Sb4'
_chemical_formula_weight         1656.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H84Sb4Co4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      hexagonal
_space_group_IT_number           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   13.0892(8)
_cell_length_b                   13.0892(8)
_cell_length_c                   36.0383(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5347.1(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6280
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      72.5100
_cell_measurement_theta_min      4.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.176
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -7 5 0.0633
0 -2 23 0.0263
1 1 -23 0.0480
-1 -1 23 0.0329
7 -7 5 0.0633
-1 0 -23 0.0411
-7 7 -7 0.0711
1 3 -21 0.0508
-1 -3 21 0.0328
3 5 3 0.0527
2 -6 -17 0.0561
-5 0 -17 0.0498
-8 6 -1 0.0732
3 3 -16 0.0478
5 4 2 0.0429
-3 -5 -3 0.0411
-7 0 0 0.0523
-7 8 4 0.0733
0 7 -5 0.0557

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.0095 -7.3235 4.9916 0.0831 0.3611 0.9288
-0.1935 -1.5303 22.8235 0.2323 0.9700 -0.0710
0.7462 0.9892 -22.9116 -0.2307 -0.9621 0.1452
-0.9630 -1.0350 23.0210 0.2045 0.9775 -0.1588
7.0178 -7.0004 5.0050 0.1180 0.3417 0.9093
-1.0311 0.0293 -23.0141 -0.5252 -0.8392 0.0769
-7.0206 7.0031 -7.0064 -0.1543 -0.4181 -0.8963
0.9599 3.0348 -21.0245 0.0404 -1.0220 0.0211
-0.9599 -3.0348 21.0245 -0.0404 1.0220 -0.0211
2.9849 5.0089 2.9832 0.9005 -0.3044 -0.1149
1.9909 -5.9799 -17.0019 -0.7176 -0.3642 0.6287
-5.0168 0.0123 -17.0009 -0.8493 -0.4546 -0.2506
-8.0077 5.9914 -0.9975 -0.2580 -0.0897 -0.9449
2.9640 3.0323 -16.0254 0.3475 -0.9089 0.1330
4.9836 4.0134 1.9805 0.9945 -0.3599 0.0982
-2.9849 -5.0089 -2.9832 -0.9005 0.3044 0.1149
-6.9898 -0.0154 0.0156 -0.7575 0.2723 -0.5050
-7.0080 7.9893 3.9989 0.1494 -0.0586 -1.0300
-0.0280 7.0158 -5.0206 0.6395 -0.6140 -0.4043

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            19596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.933
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5096
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 121.00   0.50   30.00    --   39.65  77.00-180.00  232
  2  ω     73.00 178.00   0.50  100.00    --  107.66  77.00   0.00  210
  3  ω     73.00 178.00   0.50  100.00    --  107.66  77.00 -90.00  210
  4  ω     73.00 178.00   0.50  100.00    --  107.66  77.00 -30.00  210
  5  ω     73.00 178.00   0.50  100.00    --  107.66  77.00 -60.00  210
  6  ω    -98.00 -18.00   0.50   30.00    --  -39.65 125.00 -60.00  160
  7  ω      9.00 116.00   0.50   30.00    --   39.65  57.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1081830000
_diffrn_orient_matrix_UB_12      0.1045376000
_diffrn_orient_matrix_UB_13      0.0181064000
_diffrn_orient_matrix_UB_21      -0.0387320000
_diffrn_orient_matrix_UB_22      -0.0603895000
_diffrn_orient_matrix_UB_23      0.0381243000
_diffrn_orient_matrix_UB_31      0.0723694000
_diffrn_orient_matrix_UB_32      -0.0621020000
_diffrn_orient_matrix_UB_33      -0.0066621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3117
_reflns_number_total             3543
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 1075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+28.1951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1154
_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. Restrained distances
 C8A-C6 \\sim C8B-C6 \\sim C9A-C6 \\sim C9B-C6 \\sim C7B-C6 \\sim C7A-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9A \\sim C9B \\sim C6 \\sim C7A \\sim C7B \\sim C8B \\sim C8A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: C8A(0.72) H8AA(0.72) H8AB(0.72) H8AC(0.72) C7A(0.72) H7AA(0.72)
 H7AB(0.72) H7AC(0.72) C9A(0.72) H9AA(0.72) H9AB(0.72) H9AC(0.72) C9B(0.28)
 H9BA(0.28) H9BB(0.28) H9BC(0.28) C8B(0.28) H8BA(0.28) H8BB(0.28) H8BC(0.28)
 C7B(0.28) H7BA(0.28) H7BB(0.28) H7BC(0.28)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C8A(H8AA,H8AB,
 H8AC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C17(H17A,H17B,H17C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC),
 C7B(H7BA,H7BB,H7BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.54935(6) 0.89426(6) 0.52374(2) 0.03755(19) Uani 1 1 d . . . . .
Co1 Co 0.37231(15) 0.89705(16) 0.54864(4) 0.0370(4) Uani 1 1 d . . . . .
C4 C 0.3121(11) 0.7328(10) 0.5787(2) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.3313(11) 0.8259(10) 0.6034(2) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.388094 0.854127 0.622766 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2242(11) 0.7260(12) 0.5538(2) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.196534 0.674946 0.532899 0.066 Uiso 1 1 calc R U . . .
C1 C 0.1827(9) 0.8042(12) 0.5637(3) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.2546(10) 0.8717(10) 0.5954(3) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.3442(15) 0.6397(12) 0.5848(3) 0.064(4) Uani 1 1 d . . . . .
C10 C 0.2446(12) 0.9532(12) 0.6233(3) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.3611(11) 1.0228(12) 0.6442(3) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.375744 0.968556 0.658925 0.087 Uiso 1 1 calc R U . . .
H12B H 0.356897 1.080211 0.660629 0.087 Uiso 1 1 calc R U . . .
H12C H 0.425485 1.064441 0.626338 0.087 Uiso 1 1 calc R U . . .
C13 C 0.1507(13) 0.8780(15) 0.6521(3) 0.073(4) Uani 1 1 d . . . . .
H13A H 0.072716 0.839458 0.640414 0.109 Uiso 1 1 calc R U . . .
H13B H 0.152261 0.928511 0.672439 0.109 Uiso 1 1 calc R U . . .
H13C H 0.167190 0.817872 0.661957 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2160(15) 1.0433(15) 0.6063(3) 0.073(5) Uani 1 1 d . . . . .
H11A H 0.274636 1.089119 0.587228 0.110 Uiso 1 1 calc R U . . .
H11B H 0.217703 1.096507 0.625720 0.110 Uiso 1 1 calc R U . . .
H11C H 0.137329 1.001856 0.595036 0.110 Uiso 1 1 calc R U . . .
C6 C 0.0687(12) 0.7894(14) 0.5469(3) 0.077(5) Uani 1 1 d D U . . .
C8A C -0.0286(18) 0.758(3) 0.5758(5) 0.093(7) Uani 0.72 1 d D U P A 1
H8AA H -0.040990 0.689388 0.590108 0.139 Uiso 0.72 1 calc R U P A 1
H8AB H -0.101980 0.740689 0.563251 0.139 Uiso 0.72 1 calc R U P A 1
H8AC H -0.004748 0.825468 0.592646 0.139 Uiso 0.72 1 calc R U P A 1
C7A C 0.0926(16) 0.9008(18) 0.5246(5) 0.074(5) Uani 0.72 1 d D U P A 1
H7AA H 0.136872 0.971123 0.540048 0.111 Uiso 0.72 1 calc R U P A 1
H7AB H 0.017423 0.894127 0.517224 0.111 Uiso 0.72 1 calc R U P A 1
H7AC H 0.138730 0.907564 0.502326 0.111 Uiso 0.72 1 calc R U P A 1
C9A C 0.020(3) 0.690(2) 0.5178(5) 0.097(9) Uani 0.72 1 d D U P A 1
H9AA H 0.083312 0.702169 0.500554 0.145 Uiso 0.72 1 calc R U P A 1
H9AB H -0.044170 0.690119 0.503953 0.145 Uiso 0.72 1 calc R U P A 1
H9AC H -0.009624 0.613579 0.530275 0.145 Uiso 0.72 1 calc R U P A 1
C17 C 0.3386(14) 0.5735(12) 0.5488(3) 0.066(4) Uani 1 1 d . . . . .
H17A H 0.258505 0.536354 0.538565 0.099 Uiso 1 1 calc R U . . .
H17B H 0.359243 0.512666 0.554199 0.099 Uiso 1 1 calc R U . . .
H17C H 0.394384 0.629342 0.530660 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2478(18) 0.5479(13) 0.6112(3) 0.094(6) Uani 1 1 d . . . . .
H15A H 0.252776 0.584596 0.635343 0.141 Uiso 1 1 calc R U . . .
H15B H 0.260171 0.480540 0.614489 0.141 Uiso 1 1 calc R U . . .
H15C H 0.169641 0.520675 0.600382 0.141 Uiso 1 1 calc R U . . .
C16 C 0.4644(16) 0.6833(12) 0.6034(3) 0.075(5) Uani 1 1 d . . . . .
H16A H 0.527084 0.738829 0.586828 0.113 Uiso 1 1 calc R U . . .
H16B H 0.475646 0.615978 0.608405 0.113 Uiso 1 1 calc R U . . .
H16C H 0.467436 0.722983 0.626755 0.113 Uiso 1 1 calc R U . . .
C9B C 0.046(6) 0.736(6) 0.5075(10) 0.083(13) Uani 0.28 1 d D U P A 2
H9BA H 0.105173 0.793530 0.490430 0.124 Uiso 0.28 1 calc R U P A 2
H9BB H -0.032870 0.716963 0.499324 0.124 Uiso 0.28 1 calc R U P A 2
H9BC H 0.051802 0.664328 0.507858 0.124 Uiso 0.28 1 calc R U P A 2
C8B C -0.016(4) 0.684(4) 0.5719(12) 0.079(12) Uani 0.28 1 d D U P A 2
H8BA H -0.003593 0.617085 0.567477 0.119 Uiso 0.28 1 calc R U P A 2
H8BB H -0.098002 0.660693 0.565994 0.119 Uiso 0.28 1 calc R U P A 2
H8BC H -0.000308 0.707376 0.598041 0.119 Uiso 0.28 1 calc R U P A 2
C7B C 0.026(4) 0.877(4) 0.5551(13) 0.080(10) Uani 0.28 1 d D U P A 2
H7BA H 0.009058 0.875921 0.581671 0.119 Uiso 0.28 1 calc R U P A 2
H7BB H -0.046186 0.855264 0.540884 0.119 Uiso 0.28 1 calc R U P A 2
H7BC H 0.087129 0.957087 0.547984 0.119 Uiso 0.28 1 calc R U P A 2


_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 Sb1 3.1763(13) 11_556 ?
Sb1 Sb1 2.9452(13) 8_676 ?
Sb1 Co1 2.6306(14) 11_556 ?
Sb1 Co1 2.5023(19) . ?
Sb1 Co1 2.5528(18) 4_675 ?
Co1 Co1 3.071(4) 4_675 ?
Co1 Co1 4.034(3) 11_556 ?
Co1 C4 2.173(10) . ?
Co1 C3 2.133(9) . ?
Co1 C5 2.113(13) . ?
Co1 C1 2.217(11) . ?
Co1 C2 2.194(10) . ?
C4 C3 1.425(15) . ?
C4 C5 1.427(16) . ?
C4 C14 1.491(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.432(17) . ?
C5 H5 0.9500 . ?
C5 C1 1.42(2) . ?
C1 C2 1.463(15) . ?
C1 C6 1.530(18) . ?
C2 C10 1.519(16) . ?
C14 C17 1.544(16) . ?
C14 C15 1.56(2) . ?
C14 C16 1.53(2) . ?
C10 C12 1.527(17) . ?
C10 C13 1.533(16) . ?
C10 C11 1.533(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 C8A 1.536(16) . ?
C6 C7A 1.555(17) . ?
C6 C9A 1.542(17) . ?
C6 C9B 1.54(2) . ?
C6 C8B 1.56(2) . ?
C6 C7B 1.54(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb1 Sb1 Sb1 71.763(19) 8_676 11_556 ?
Co1 Sb1 Sb1 56.63(4) 4_675 8_676 ?
Co1 Sb1 Sb1 94.42(4) 4_675 11_556 ?
Co1 Sb1 Sb1 101.42(4) . 8_676 ?
Co1 Sb1 Sb1 49.97(4) 11_556 11_556 ?
Co1 Sb1 Sb1 53.61(4) . 11_556 ?
Co1 Sb1 Sb1 54.14(4) 11_556 8_676 ?
Co1 Sb1 Co1 103.57(5) . 11_556 ?
Co1 Sb1 Co1 74.80(7) . 4_675 ?
Co1 Sb1 Co1 108.67(5) 4_675 11_556 ?
Sb1 Co1 Sb1 90.58(6) . 4_675 ?
Sb1 Co1 Sb1 69.23(4) 4_675 11_556 ?
Sb1 Co1 Sb1 76.41(5) . 11_556 ?
Sb1 Co1 Co1 51.85(5) 4_675 4_675 ?
Sb1 Co1 Co1 53.35(5) . 4_675 ?
Sb1 Co1 Co1 95.35(4) 11_556 4_675 ?
Sb1 Co1 Co1 37.09(3) 11_556 11_556 ?
Sb1 Co1 Co1 76.14(3) 4_675 11_556 ?
Sb1 Co1 Co1 39.34(3) . 11_556 ?
Co1 Co1 Co1 71.25(5) 4_675 11_556 ?
C4 Co1 Sb1 170.6(3) . 4_675 ?
C4 Co1 Sb1 92.6(3) . . ?
C4 Co1 Sb1 120.1(3) . 11_556 ?
C4 Co1 Co1 124.4(3) . 4_675 ?
C4 Co1 Co1 111.6(3) . 11_556 ?
C4 Co1 C1 65.3(5) . . ?
C4 Co1 C2 65.6(4) . . ?
C3 Co1 Sb1 111.0(4) . . ?
C3 Co1 Sb1 132.2(3) . 4_675 ?
C3 Co1 Sb1 155.3(3) . 11_556 ?
C3 Co1 Co1 108.0(3) . 4_675 ?
C3 Co1 Co1 145.1(3) . 11_556 ?
C3 Co1 C4 38.6(4) . . ?
C3 Co1 C1 64.3(4) . . ?
C3 Co1 C2 38.6(4) . . ?
C5 Co1 Sb1 91.5(3) . 11_556 ?
C5 Co1 Sb1 146.1(4) . 4_675 ?
C5 Co1 Sb1 112.4(4) . . ?
C5 Co1 Co1 161.7(4) . 4_675 ?
C5 Co1 Co1 105.5(3) . 11_556 ?
C5 Co1 C4 38.9(5) . . ?
C5 Co1 C3 63.8(4) . . ?
C5 Co1 C1 38.3(5) . . ?
C5 Co1 C2 64.5(4) . . ?
C1 Co1 Sb1 97.3(3) . 11_556 ?
C1 Co1 Sb1 114.4(4) . 4_675 ?
C1 Co1 Sb1 150.6(4) . . ?
C1 Co1 Co1 155.5(4) . 4_675 ?
C1 Co1 Co1 129.1(3) . 11_556 ?
C2 Co1 Sb1 149.1(3) . . ?
C2 Co1 Sb1 132.8(3) . 11_556 ?
C2 Co1 Sb1 108.0(3) . 4_675 ?
C2 Co1 Co1 120.4(3) . 4_675 ?
C2 Co1 Co1 167.9(3) . 11_556 ?
C2 Co1 C1 38.7(4) . . ?
C3 C4 Co1 69.1(6) . . ?
C3 C4 C5 103.8(11) . . ?
C3 C4 C14 127.3(10) . . ?
C5 C4 Co1 68.3(7) . . ?
C5 C4 C14 126.1(12) . . ?
C14 C4 Co1 140.5(9) . . ?
Co1 C3 H3 122.2 . . ?
C4 C3 Co1 72.2(5) . . ?
C4 C3 H3 124.1 . . ?
C4 C3 C2 111.8(10) . . ?
C2 C3 Co1 73.0(5) . . ?
C2 C3 H3 124.1 . . ?
Co1 C5 H5 120.1 . . ?
C4 C5 Co1 72.9(7) . . ?
C4 C5 H5 123.8 . . ?
C1 C5 Co1 74.8(7) . . ?
C1 C5 C4 112.5(10) . . ?
C1 C5 H5 123.8 . . ?
C5 C1 Co1 66.9(7) . . ?
C5 C1 C2 105.5(10) . . ?
C5 C1 C6 120.5(11) . . ?
C2 C1 Co1 69.8(6) . . ?
C2 C1 C6 132.7(12) . . ?
C6 C1 Co1 136.5(8) . . ?
C3 C2 Co1 68.4(6) . . ?
C3 C2 C1 106.1(10) . . ?
C3 C2 C10 119.1(9) . . ?
C1 C2 Co1 71.5(6) . . ?
C1 C2 C10 133.3(11) . . ?
C10 C2 Co1 134.6(8) . . ?
C4 C14 C17 112.4(10) . . ?
C4 C14 C15 105.7(12) . . ?
C4 C14 C16 114.6(12) . . ?
C17 C14 C15 106.7(11) . . ?
C16 C14 C17 109.1(13) . . ?
C16 C14 C15 107.8(11) . . ?
C2 C10 C12 109.5(10) . . ?
C2 C10 C13 108.7(11) . . ?
C2 C10 C11 114.6(9) . . ?
C12 C10 C13 106.9(9) . . ?
C12 C10 C11 107.1(12) . . ?
C11 C10 C13 109.8(12) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C6 C8A 113.0(13) . . ?
C1 C6 C7A 111.1(12) . . ?
C1 C6 C9A 109.9(17) . . ?
C1 C6 C9B 112(3) . . ?
C1 C6 C8B 96(2) . . ?
C1 C6 C7B 122(2) . . ?
C8A C6 C7A 110.5(17) . . ?
C8A C6 C9A 107.6(16) . . ?
C9A C6 C7A 104.2(15) . . ?
C9B C6 C8B 104(3) . . ?
C9B C6 C7B 117(4) . . ?
C7B C6 C8B 101(3) . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C9B H9BA 109.5 . . ?
C6 C9B H9BB 109.5 . . ?
C6 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C6 C8B H8BA 109.5 . . ?
C6 C8B H8BB 109.5 . . ?
C6 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6 C7B H7BA 109.5 . . ?
C6 C7B H7BB 109.5 . . ?
C6 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C4 C3 C2 62.7(7) . . . . ?
Co1 C4 C5 C1 -64.9(9) . . . . ?
Co1 C4 C14 C17 -63.0(19) . . . . ?
Co1 C4 C14 C15 -179.1(10) . . . . ?
Co1 C4 C14 C16 62.3(15) . . . . ?
Co1 C3 C2 C1 61.9(7) . . . . ?
Co1 C3 C2 C10 -130.1(10) . . . . ?
Co1 C5 C1 C2 -59.4(7) . . . . ?
Co1 C5 C1 C6 131.6(10) . . . . ?
Co1 C1 C2 C3 -59.9(7) . . . . ?
Co1 C1 C2 C10 134.6(13) . . . . ?
Co1 C1 C6 C8A -156.4(16) . . . . ?
Co1 C1 C6 C7A -31.5(19) . . . . ?
Co1 C1 C6 C9A 83.3(18) . . . . ?
Co1 C1 C6 C9B 58(3) . . . . ?
Co1 C1 C6 C8B 165(2) . . . . ?
Co1 C1 C6 C7B -88(3) . . . . ?
Co1 C2 C10 C12 -57.3(14) . . . . ?
Co1 C2 C10 C13 -173.7(10) . . . . ?
Co1 C2 C10 C11 63.0(17) . . . . ?
C4 C3 C2 Co1 -62.2(7) . . . . ?
C4 C3 C2 C1 -0.3(12) . . . . ?
C4 C3 C2 C10 167.7(10) . . . . ?
C4 C5 C1 Co1 63.7(9) . . . . ?
C4 C5 C1 C2 4.3(13) . . . . ?
C4 C5 C1 C6 -164.7(10) . . . . ?
C3 C4 C5 Co1 60.5(7) . . . . ?
C3 C4 C5 C1 -4.4(13) . . . . ?
C3 C4 C14 C17 -165.7(13) . . . . ?
C3 C4 C14 C15 78.2(16) . . . . ?
C3 C4 C14 C16 -40.4(18) . . . . ?
C3 C2 C10 C12 30.3(15) . . . . ?
C3 C2 C10 C13 -86.2(13) . . . . ?
C3 C2 C10 C11 150.6(12) . . . . ?
C5 C4 C3 Co1 -59.9(7) . . . . ?
C5 C4 C3 C2 2.8(12) . . . . ?
C5 C4 C14 C17 36.4(19) . . . . ?
C5 C4 C14 C15 -79.6(14) . . . . ?
C5 C4 C14 C16 161.8(11) . . . . ?
C5 C1 C2 Co1 57.6(7) . . . . ?
C5 C1 C2 C3 -2.3(11) . . . . ?
C5 C1 C2 C10 -167.9(12) . . . . ?
C5 C1 C6 C8A 115.9(17) . . . . ?
C5 C1 C6 C7A -119.2(13) . . . . ?
C5 C1 C6 C9A -4.3(17) . . . . ?
C5 C1 C6 C9B -30(3) . . . . ?
C5 C1 C6 C8B 78(2) . . . . ?
C5 C1 C6 C7B -176(2) . . . . ?
C1 C2 C10 C12 -165.7(12) . . . . ?
C1 C2 C10 C13 77.9(15) . . . . ?
C1 C2 C10 C11 -45.4(19) . . . . ?
C2 C1 C6 C8A -50(2) . . . . ?
C2 C1 C6 C7A 75.4(16) . . . . ?
C2 C1 C6 C9A -169.8(14) . . . . ?
C2 C1 C6 C9B 164(3) . . . . ?
C2 C1 C6 C8B -88(3) . . . . ?
C2 C1 C6 C7B 19(3) . . . . ?
C14 C4 C3 Co1 138.4(13) . . . . ?
C14 C4 C3 C2 -158.9(12) . . . . ?
C14 C4 C5 Co1 -137.5(12) . . . . ?
C14 C4 C5 C1 157.6(11) . . . . ?
C6 C1 C2 Co1 -135.5(14) . . . . ?
C6 C1 C2 C3 164.7(12) . . . . ?
C6 C1 C2 C10 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_heve177_2_abs2
_database_code_depnum_ccdc_archive 'CCDC 2079759'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H87 Fe3 Sb2'
_chemical_formula_sum            'C51 H87 Fe3 Sb2'
_chemical_formula_weight         1111.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C102H174Sb4Fe6
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 '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 -0.4291 2.7169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0842 4.9774 '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                   12.3188(2)
_cell_length_b                   20.5303(4)
_cell_length_c                   20.5490(4)
_cell_angle_alpha                87.329(2)
_cell_angle_beta                 89.4550(10)
_cell_angle_gamma                88.3190(10)
_cell_volume                     5188.97(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31529
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      70.0560
_cell_measurement_theta_min      3.8600
_shelx_estimated_absorpt_T_max   0.535
_shelx_estimated_absorpt_T_min   0.163
_exptl_absorpt_coefficient_mu    11.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
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            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 6 0.0345
-8 0 -6 0.0330
4 11 -6 0.1131
-4 -1 -13 0.0293
4 1 13 0.0342
3 9 -10 0.0977
1 -5 13 0.0730
2 -1 -14 0.0335
-2 2 14 0.0277
-3 -3 12 0.0496
6 -2 -11 0.0397
4 -7 -11 0.0553
0 -14 -5 0.1003
-6 0 11 0.0265
1 15 3 0.1243
-5 4 11 0.0451
7 -7 -6 0.0588
8 0 -8 0.0483

_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.063
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
8.1220 0.0905 5.9550 -0.9149 0.2195 -0.3388
-8.1596 -0.2770 -5.8234 0.9094 -0.2182 0.3541
3.9999 11.4965 -6.4964 0.1313 -0.0478 -1.0017
-4.0174 -1.0117 -12.9974 0.9329 0.3159 -0.0650
4.0174 1.0117 12.9974 -0.9329 -0.3159 0.0650
2.9949 8.9928 -9.9964 0.3529 0.1416 -0.9126
1.0136 -5.4891 13.4960 -0.7951 -0.2096 0.5885
1.9883 -1.0130 -13.9986 0.5195 0.6862 -0.4631
-1.9877 1.5136 14.4987 -0.5386 -0.7276 0.4521
-2.9916 -3.4893 12.4977 -0.4168 -0.4830 0.7077
5.9955 -2.0109 -11.0003 0.0541 0.8389 -0.5766
3.9925 -7.0118 -11.0013 0.1552 0.9524 -0.2036
-0.0071 -14.0077 -5.0034 0.0960 0.8173 0.5597
-5.9959 0.0104 10.9997 -0.0753 -0.7493 0.6764
1.0059 14.5055 2.5037 -0.0456 -0.6896 -0.7159
-4.9941 4.0112 11.0006 -0.1099 -0.8732 0.4150
7.0008 -7.0075 -6.0028 -0.3203 0.9291 -0.2496
8.0016 0.4927 -7.5005 -0.2446 0.7050 -0.7274

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52581
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         63.180
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_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   -113.00 -18.00   0.50   30.00    --  -43.64 -57.00 120.00  190
  2  ω   -125.00 -79.00   0.50   30.00    --  -43.64 -99.00-120.00   92
  3  ω     11.00 121.00   0.50   30.00    --   43.64  19.00-150.00  220
  4  ω     22.00  91.00   0.50  100.00    --   95.48 -30.00-150.00  138
  5  ω     22.00  91.00   0.50  100.00    --   95.48 -30.00 -90.00  138
  6  ω     22.00  91.00   0.50  100.00    --   95.48 -30.00 150.00  138
  7  ω     69.00 169.00   0.50  100.00    --   95.48  30.00  60.00  200
  8  ω     25.00  98.00   0.50  100.00    --   95.48 -45.00 120.00  146
  9  ω     71.00 166.00   0.50  100.00    --   95.48  45.00 150.00  190
 10  ω     12.00  66.00   0.50   30.00    --   43.64  77.00 -60.00  108
 11  ω     74.00 133.00   0.50   30.00    --   43.64 178.00  60.00  118
 12  ω     37.00 111.00   0.50  100.00    --   95.79 -77.00   0.00  148
 13  ω     13.00  46.00   0.50  100.00    --   95.79 -95.00 120.00   66
 14  ω     61.00 109.00   0.50  100.00    --   95.79 -95.00 120.00   96
 15  ω     52.00 109.00   0.50  100.00    --   95.79 -95.00-120.00  114
 16  ω   -125.00-100.00   0.50   30.00    --  -43.64 -99.00 -90.00   50
 17  ω    -66.00 -39.00   0.50   30.00    --  -43.64 -57.00-150.00   54
 18  ω     27.00  53.00   0.50  100.00    --   95.79 -45.00  30.00   52
 19  ω     97.00 123.00   0.50  100.00    --   95.79 125.00-120.00   52
 20  ω     81.00 106.00   0.50  100.00    --   95.79-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0769743000
_diffrn_orient_matrix_UB_12      0.0106200000
_diffrn_orient_matrix_UB_13      -0.0488120000
_diffrn_orient_matrix_UB_21      0.0553219000
_diffrn_orient_matrix_UB_22      -0.0448293000
_diffrn_orient_matrix_UB_23      -0.0379189000
_diffrn_orient_matrix_UB_31      -0.0616443000
_diffrn_orient_matrix_UB_32      -0.0499011000
_diffrn_orient_matrix_UB_33      0.0279375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20653
_reflns_number_total             22736
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.18
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         22736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.050
_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)+(0.0664P)²+1.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1160
_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:
 C71(H71), C22(H22), C39(H39), C56(H56), C37(H37), C54(H54), C5(H5), C73(H73),
 C20(H20), C3(H3), C88(H88), C90(H90)
2.b Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C93(H93a,H93b,H93c), C24(H24a,H24b,H24c), C80(H80a,H80b,
 H80c), C25(H25a,H25b,H25c), C68(H68a,H68b,H68c), C79(H79a,H79b,H79c), C7(H7a,
 H7b,H7c), C30(H30a,H30b,H30c), C58(H58a,H58b,H58c), C32(H32a,H32b,H32c),
 C28(H28a,H28b,H28c), C51(H51a,H51b,H51c), C8(H8a,H8b,H8c), C81(H81a,H81b,H81c),
  C11(H11a,H11b,H11c), C43(H43a,H43b,H43c), C26(H26a,H26b,H26c), C98(H98a,H98b,
 H98c), C62(H62a,H62b,H62c), C59(H59a,H59b,H59c), C101(H10a,H10b,H10c),
 C34(H34a,H34b,H34c), C64(H64a,H64b,H64c), C76(H76a,H76b,H76c), C96(H96a,H96b,
 H96c), C84(H84a,H84b,H84c), C29(H29a,H29b,H29c), C46(H46a,H46b,H46c), C92(H92a,
 H92b,H92c), C67(H67a,H67b,H67c), C47(H47a,H47b,H47c), C77(H77a,H77b,H77c),
 C45(H45a,H45b,H45c), C94(H94a,H94b,H94c), C9(H9a,H9b,H9c), C63(H63a,H63b,H63c),
  C41(H41a,H41b,H41c), C12(H12a,H12b,H12c), C97(H97a,H97b,H97c), C42(H42a,H42b,
 H42c), C13(H13a,H13b,H13c), C83(H83a,H83b,H83c), C16(H16a,H16b,H16c), C75(H75a,
 H75b,H75c), C50(H50a,H50b,H50c), C49(H49a,H49b,H49c), C60(H60a,H60b,H60c),
 C66(H66a,H66b,H66c), C100(H10d,H10e,H10f), C17(H17a,H17b,H17c), C85(H85a,H85b,
 H85c), C15(H15a,H15b,H15c), C102(H10g,H10h,H10i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.65858(2) 0.71847(2) 0.78449(2) 0.02264(6) Uani 1 1 d . . . . .
Sb2 Sb 0.66730(2) 0.54234(2) 0.72421(2) 0.02160(6) Uani 1 1 d . . . . .
Sb3 Sb 0.19849(2) 0.95865(2) 0.26831(2) 0.02326(6) Uani 1 1 d . . . . .
Sb4 Sb 0.17617(2) 0.77871(2) 0.21979(2) 0.02438(6) Uani 1 1 d . . . . .
Fe2 Fe 0.75760(4) 0.61140(2) 0.80421(2) 0.01944(9) Uani 1 1 d . . . . .
Fe3 Fe 0.73500(4) 0.65376(2) 0.69162(2) 0.02102(10) Uani 1 1 d . . . . .
Fe4 Fe 0.23448(4) 0.84444(2) 0.31413(2) 0.02275(10) Uani 1 1 d . . . . .
Fe6 Fe 0.26203(4) 0.88308(2) 0.18227(2) 0.02368(10) Uani 1 1 d . . . . .
Fe5 Fe 0.06207(4) 0.87294(2) 0.25584(2) 0.02259(10) Uani 1 1 d . . . . .
Fe1 Fe 0.53245(4) 0.62797(2) 0.76145(2) 0.02256(10) Uani 1 1 d . . . . .
C53 C 0.3643(3) 0.86404(16) 0.38757(14) 0.0239(6) Uani 1 1 d . . . . .
C71 C -0.0822(3) 0.88973(16) 0.31348(16) 0.0257(6) Uani 1 1 d . . . . .
H71 H -0.076840 0.897818 0.358462 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8370(3) 0.52717(15) 0.85720(14) 0.0231(6) Uani 1 1 d . . . . .
C18 C 0.8142(3) 0.62830(16) 0.90471(14) 0.0230(6) Uani 1 1 d . . . . .
C19 C 0.9067(2) 0.63176(16) 0.86028(14) 0.0232(6) Uani 1 1 d . . . . .
C70 C -0.0835(2) 0.93927(16) 0.26184(15) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.7740(3) 0.56449(16) 0.90144(14) 0.0236(6) Uani 1 1 d . . . . .
H22 H 0.713242 0.548740 0.925529 0.028 Uiso 1 1 calc R U . . .
C57 C 0.2033(3) 0.89824(17) 0.47300(15) 0.0275(7) Uani 1 1 d . . . . .
C52 C 0.2614(3) 0.85720(16) 0.42160(14) 0.0233(6) Uani 1 1 d . . . . .
C55 C 0.3025(3) 0.75916(16) 0.37188(15) 0.0259(6) Uani 1 1 d . . . . .
C39 C 0.7003(3) 0.70478(16) 0.59822(14) 0.0251(6) Uani 1 1 d . . . . .
H39 H 0.628843 0.720523 0.588082 0.030 Uiso 1 1 calc R U . . .
C72 C -0.0900(3) 0.82720(16) 0.28810(16) 0.0267(6) Uani 1 1 d . . . . .
C87 C 0.3977(3) 0.85083(17) 0.11980(16) 0.0282(7) Uani 1 1 d . . . . .
C56 C 0.2255(3) 0.79321(16) 0.40998(15) 0.0263(6) Uani 1 1 d . . . . .
H56 H 0.158979 0.775941 0.425707 0.032 Uiso 1 1 calc R U . . .
C37 C 0.8707(3) 0.69847(16) 0.63707(15) 0.0254(6) Uani 1 1 d . . . . .
H37 H 0.935071 0.708821 0.658956 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3852(3) 0.80326(16) 0.35746(15) 0.0246(6) Uani 1 1 d . . . . .
H54 H 0.447090 0.794041 0.331156 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3832(3) 0.66650(16) 0.80887(16) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.387539 0.697278 0.841799 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7420(3) 0.64117(16) 0.58401(14) 0.0265(6) Uani 1 1 d . . . . .
C73 C -0.0901(3) 0.83751(17) 0.21948(16) 0.0268(6) Uani 1 1 d . . . . .
H73 H -0.091291 0.803742 0.189441 0.032 Uiso 1 1 calc R U . . .
C91 C 0.2543(3) 0.82468(17) 0.02383(16) 0.0299(7) Uani 1 1 d . . . . .
C31 C 0.8403(3) 0.45301(16) 0.85539(16) 0.0296(7) Uani 1 1 d . . . . .
C23 C 0.7727(3) 0.67133(17) 0.95988(14) 0.0267(6) Uani 1 1 d . . . . .
C95 C 0.4832(3) 0.79487(17) 0.12711(16) 0.0294(7) Uani 1 1 d . . . . .
C1 C 0.3805(3) 0.59725(16) 0.82035(15) 0.0251(6) Uani 1 1 d . . . . .
C20 C 0.9150(3) 0.56938(16) 0.83116(15) 0.0257(6) Uani 1 1 d . . . . .
H20 H 0.966572 0.558335 0.798541 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7293(3) 0.42312(17) 0.86396(18) 0.0333(7) Uani 1 1 d . . . . .
H33A H 0.695402 0.437676 0.904310 0.050 Uiso 1 1 calc R U . . .
H33B H 0.737605 0.375451 0.866231 0.050 Uiso 1 1 calc R U . . .
H33C H 0.683392 0.436972 0.826871 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8535(3) 0.63800(15) 0.60771(14) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.3775(3) 0.62183(17) 0.71019(16) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.376497 0.617253 0.664406 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4572(3) 0.91202(17) 0.38950(16) 0.0279(7) Uani 1 1 d . . . . .
C88 C 0.4205(3) 0.91140(17) 0.14816(16) 0.0280(7) Uani 1 1 d . . . . .
H88 H 0.477501 0.916969 0.178061 0.034 Uiso 1 1 calc R U . . .
C48 C 0.7785(3) 0.81482(16) 0.63161(17) 0.0301(7) Uani 1 1 d . . . . .
C38 C 0.7783(3) 0.74108(15) 0.62907(15) 0.0252(6) Uani 1 1 d . . . . .
C78 C -0.1089(3) 1.01057(16) 0.27880(16) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.3783(3) 0.56842(16) 0.75765(16) 0.0265(6) Uani 1 1 d . . . . .
C86 C 0.3049(3) 0.86421(17) 0.07748(15) 0.0281(7) Uani 1 1 d . . . . .
C93 C 0.1990(3) 0.76210(18) 0.04888(16) 0.0334(7) Uani 1 1 d . . . . .
H93A H 0.249059 0.736124 0.077105 0.050 Uiso 1 1 calc R U . . .
H93B H 0.179167 0.736647 0.011823 0.050 Uiso 1 1 calc R U . . .
H93C H 0.133387 0.773638 0.073669 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9966(3) 0.68103(18) 0.85017(16) 0.0296(7) Uani 1 1 d . . . . .
C44 C 0.9493(3) 0.59068(17) 0.59510(15) 0.0287(7) Uani 1 1 d . . . . .
C24 C 0.7854(3) 0.74478(17) 0.94933(17) 0.0313(7) Uani 1 1 d . . . . .
H24A H 0.862780 0.754491 0.946414 0.047 Uiso 1 1 calc R U . . .
H24B H 0.752227 0.767122 0.985986 0.047 Uiso 1 1 calc R U . . .
H24C H 0.749467 0.759884 0.908817 0.047 Uiso 1 1 calc R U . . .
C90 C 0.2753(3) 0.93140(17) 0.08344(16) 0.0303(7) Uani 1 1 d . . . . .
H90 H 0.215621 0.953084 0.061975 0.036 Uiso 1 1 calc R U . . .
C80 C -0.0577(3) 1.02587(17) 0.34450(17) 0.0314(7) Uani 1 1 d . . . . .
H80A H -0.083524 0.995086 0.378679 0.047 Uiso 1 1 calc R U . . .
H80B H -0.078587 1.070464 0.355539 0.047 Uiso 1 1 calc R U . . .
H80C H 0.021592 1.021765 0.340941 0.047 Uiso 1 1 calc R U . . .
C89 C 0.3475(3) 0.96170(17) 0.12598(17) 0.0319(7) Uani 1 1 d . . . . .
C25 C 0.8331(3) 0.64759(19) 1.02270(16) 0.0347(8) Uani 1 1 d . . . . .
H25A H 0.822231 0.600834 1.030959 0.052 Uiso 1 1 calc R U . . .
H25B H 0.804562 0.671568 1.059590 0.052 Uiso 1 1 calc R U . . .
H25C H 0.910886 0.655356 1.017305 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2019(3) 0.65366(17) 0.36530(18) 0.0362(8) Uani 1 1 d . . . . .
H68A H 0.162531 0.670110 0.326425 0.054 Uiso 1 1 calc R U . . .
H68B H 0.159864 0.664158 0.404349 0.054 Uiso 1 1 calc R U . . .
H68C H 0.212607 0.606255 0.363946 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3784(2) 0.68241(17) 0.74058(17) 0.0275(7) Uani 1 1 d . . . . .
C65 C 0.3115(3) 0.68536(16) 0.36714(17) 0.0313(7) Uani 1 1 d . . . . .
C40 C 0.6763(3) 0.60045(18) 0.53839(15) 0.0317(7) Uani 1 1 d . . . . .
C79 C -0.0725(3) 1.06427(17) 0.23021(18) 0.0335(7) Uani 1 1 d . . . . .
H79A H 0.005281 1.058347 0.221080 0.050 Uiso 1 1 calc R U . . .
H79B H -0.086199 1.106924 0.248688 0.050 Uiso 1 1 calc R U . . .
H79C H -0.113256 1.062014 0.189687 0.050 Uiso 1 1 calc R U . . .
C69 C -0.0881(3) 0.90548(17) 0.20152(16) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.3732(3) 0.6211(2) 0.93997(17) 0.0370(8) Uani 1 1 d . . . . .
H7A H 0.375131 0.601300 0.984274 0.055 Uiso 1 1 calc R U . . .
H7B H 0.305172 0.646506 0.933780 0.055 Uiso 1 1 calc R U . . .
H7C H 0.434793 0.649943 0.933412 0.055 Uiso 1 1 calc R U . . .
C30 C 1.0542(3) 0.6895(2) 0.91539(17) 0.0353(8) Uani 1 1 d . . . . .
H30A H 1.118394 0.715987 0.907797 0.053 Uiso 1 1 calc R U . . .
H30B H 1.076458 0.646605 0.934454 0.053 Uiso 1 1 calc R U . . .
H30C H 1.004315 0.711335 0.945387 0.053 Uiso 1 1 calc R U . . .
C82 C -0.1233(3) 0.76443(17) 0.32483(17) 0.0313(7) Uani 1 1 d . . . . .
C58 C 0.1660(3) 0.9666(2) 0.44895(18) 0.0402(9) Uani 1 1 d . . . . .
H58A H 0.227847 0.989773 0.429703 0.060 Uiso 1 1 calc R U . . .
H58B H 0.136631 0.990577 0.485657 0.060 Uiso 1 1 calc R U . . .
H58C H 0.109572 0.963482 0.416042 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8939(3) 0.42934(18) 0.79304(18) 0.0357(8) Uani 1 1 d . . . . .
H32A H 0.850301 0.444547 0.755385 0.054 Uiso 1 1 calc R U . . .
H32B H 0.898788 0.381556 0.795109 0.054 Uiso 1 1 calc R U . . .
H32C H 0.966987 0.446730 0.788659 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9591(3) 0.74627(19) 0.81965(18) 0.0359(8) Uani 1 1 d . . . . .
H28A H 0.903601 0.766100 0.847558 0.054 Uiso 1 1 calc R U . . .
H28B H 0.928471 0.739881 0.776660 0.054 Uiso 1 1 calc R U . . .
H28C H 1.021052 0.775064 0.814983 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8495(4) 0.83808(18) 0.6857(2) 0.0403(9) Uani 1 1 d . . . . .
H51A H 0.819981 0.823149 0.728048 0.060 Uiso 1 1 calc R U . . .
H51B H 0.850569 0.885842 0.683148 0.060 Uiso 1 1 calc R U . . .
H51C H 0.923548 0.820215 0.680556 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3804(3) 0.56726(18) 0.89049(15) 0.0300(7) Uani 1 1 d . . . . .
C8 C 0.4847(3) 0.5267(2) 0.90432(17) 0.0375(8) Uani 1 1 d . . . . .
H8A H 0.547447 0.554862 0.899668 0.056 Uiso 1 1 calc R U . . .
H8B H 0.491542 0.491928 0.873330 0.056 Uiso 1 1 calc R U . . .
H8C H 0.481832 0.507410 0.948808 0.056 Uiso 1 1 calc R U . . .
C81 C -0.2332(3) 1.01606(19) 0.2889(2) 0.0371(8) Uani 1 1 d . . . . .
H81A H -0.269661 1.008086 0.247973 0.056 Uiso 1 1 calc R U . . .
H81B H -0.253405 1.059908 0.302618 0.056 Uiso 1 1 calc R U . . .
H81C H -0.255515 0.983673 0.322592 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4072(3) 0.44191(17) 0.77502(19) 0.0347(8) Uani 1 1 d . . . . .
H11A H 0.380059 0.440212 0.820020 0.052 Uiso 1 1 calc R U . . .
H11B H 0.485970 0.447552 0.774873 0.052 Uiso 1 1 calc R U . . .
H11C H 0.391006 0.401178 0.754549 0.052 Uiso 1 1 calc R U . . .
C43 C 0.7015(4) 0.52716(19) 0.53946(18) 0.0395(9) Uani 1 1 d . . . . .
H43A H 0.653611 0.506704 0.509074 0.059 Uiso 1 1 calc R U . . .
H43B H 0.689747 0.508314 0.583568 0.059 Uiso 1 1 calc R U . . .
H43C H 0.777353 0.519410 0.526419 0.059 Uiso 1 1 calc R U . . .
C74 C -0.1044(3) 0.92894(19) 0.13020(16) 0.0330(7) Uani 1 1 d . . . . .
C26 C 0.6515(3) 0.66083(19) 0.97142(17) 0.0333(7) Uani 1 1 d . . . . .
H26A H 0.611969 0.671085 0.930895 0.050 Uiso 1 1 calc R U . . .
H26B H 0.624533 0.689430 1.005237 0.050 Uiso 1 1 calc R U . . .
H26C H 0.640372 0.615236 0.985519 0.050 Uiso 1 1 calc R U . . .
C98 C 0.5750(3) 0.8090(2) 0.07781(19) 0.0386(8) Uani 1 1 d . . . . .
H98A H 0.546877 0.807794 0.033454 0.058 Uiso 1 1 calc R U . . .
H98B H 0.633539 0.775980 0.083975 0.058 Uiso 1 1 calc R U . . .
H98C H 0.603302 0.852295 0.084555 0.058 Uiso 1 1 calc R U . . .
C99 C 0.3612(3) 1.03512(18) 0.12803(18) 0.0368(8) Uani 1 1 d . . . . .
C62 C 0.4253(3) 0.98325(18) 0.4017(2) 0.0370(8) Uani 1 1 d . . . . .
H62A H 0.371064 0.999112 0.369695 0.055 Uiso 1 1 calc R U . . .
H62B H 0.489713 1.010054 0.397530 0.055 Uiso 1 1 calc R U . . .
H62C H 0.394629 0.986070 0.445711 0.055 Uiso 1 1 calc R U . . .
C59 C 0.2794(3) 0.9021(2) 0.53178(17) 0.0393(9) Uani 1 1 d . . . . .
H59A H 0.304068 0.857997 0.546219 0.059 Uiso 1 1 calc R U . . .
H59B H 0.240172 0.922708 0.567451 0.059 Uiso 1 1 calc R U . . .
H59C H 0.342342 0.928012 0.519006 0.059 Uiso 1 1 calc R U . . .
C101 C 0.2525(4) 1.07358(18) 0.1248(2) 0.0442(9) Uani 1 1 d . . . . .
H10A H 0.215437 1.064764 0.084274 0.066 Uiso 1 1 calc R U . . .
H10B H 0.265774 1.120346 0.125904 0.066 Uiso 1 1 calc R U . . .
H10C H 0.206901 1.060194 0.162103 0.066 Uiso 1 1 calc R U . . .
C34 C 0.9112(4) 0.4286(2) 0.9140(2) 0.0446(10) Uani 1 1 d . . . . .
H34A H 0.982214 0.448829 0.910705 0.067 Uiso 1 1 calc R U . . .
H34B H 0.920967 0.381068 0.913672 0.067 Uiso 1 1 calc R U . . .
H34C H 0.875169 0.440452 0.954678 0.067 Uiso 1 1 calc R U . . .
C64 C 0.5375(3) 0.8866(2) 0.44249(19) 0.0404(9) Uani 1 1 d . . . . .
H64A H 0.502116 0.888035 0.485334 0.061 Uiso 1 1 calc R U . . .
H64B H 0.601351 0.913959 0.441513 0.061 Uiso 1 1 calc R U . . .
H64C H 0.560066 0.841479 0.434322 0.061 Uiso 1 1 calc R U . . .
C76 C -0.1055(4) 0.8699(2) 0.08658(17) 0.0410(9) Uani 1 1 d . . . . .
H76A H -0.036818 0.844920 0.091265 0.062 Uiso 1 1 calc R U . . .
H76B H -0.114513 0.885280 0.041023 0.062 Uiso 1 1 calc R U . . .
H76C H -0.165892 0.842054 0.099708 0.062 Uiso 1 1 calc R U . . .
C96 C 0.4425(3) 0.72612(17) 0.11807(18) 0.0334(7) Uani 1 1 d . . . . .
H96A H 0.383888 0.716861 0.149445 0.050 Uiso 1 1 calc R U . . .
H96B H 0.502379 0.694204 0.125298 0.050 Uiso 1 1 calc R U . . .
H96C H 0.415137 0.723289 0.073694 0.050 Uiso 1 1 calc R U . . .
C84 C -0.2467(3) 0.7706(2) 0.3337(2) 0.0419(9) Uani 1 1 d . . . . .
H84A H -0.264855 0.808494 0.359363 0.063 Uiso 1 1 calc R U . . .
H84B H -0.273064 0.731033 0.356479 0.063 Uiso 1 1 calc R U . . .
H84C H -0.281147 0.776087 0.290926 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0855(3) 0.6534(2) 0.80529(17) 0.0363(8) Uani 1 1 d . . . . .
H29A H 1.145013 0.683969 0.801100 0.054 Uiso 1 1 calc R U . . .
H29B H 1.054958 0.647205 0.762213 0.054 Uiso 1 1 calc R U . . .
H29C H 1.113043 0.611397 0.823945 0.054 Uiso 1 1 calc R U . . .
C46 C 1.0551(3) 0.6169(2) 0.62022(19) 0.0409(9) Uani 1 1 d . . . . .
H46A H 1.115611 0.587050 0.609784 0.061 Uiso 1 1 calc R U . . .
H46B H 1.049982 0.620578 0.667537 0.061 Uiso 1 1 calc R U . . .
H46C H 1.067601 0.660036 0.599428 0.061 Uiso 1 1 calc R U . . .
C92 C 0.1666(3) 0.8664(2) -0.01289(18) 0.0391(8) Uani 1 1 d . . . . .
H92A H 0.110276 0.880252 0.017925 0.059 Uiso 1 1 calc R U . . .
H92B H 0.134046 0.840570 -0.046138 0.059 Uiso 1 1 calc R U . . .
H92C H 0.199722 0.904906 -0.033817 0.059 Uiso 1 1 calc R U . . .
C67 C 0.3802(4) 0.66499(18) 0.3081(2) 0.0415(9) Uani 1 1 d . . . . .
H67A H 0.386904 0.617299 0.308340 0.062 Uiso 1 1 calc R U . . .
H67B H 0.452583 0.683256 0.310562 0.062 Uiso 1 1 calc R U . . .
H67C H 0.344842 0.681448 0.267858 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9663(3) 0.58704(19) 0.52076(17) 0.0358(8) Uani 1 1 d . . . . .
H47A H 0.973327 0.631187 0.501201 0.054 Uiso 1 1 calc R U . . .
H47B H 0.903907 0.566480 0.501844 0.054 Uiso 1 1 calc R U . . .
H47C H 1.032536 0.561151 0.512084 0.054 Uiso 1 1 calc R U . . .
C77 C -0.0147(3) 0.9730(2) 0.10351(17) 0.0392(8) Uani 1 1 d . . . . .
H77A H -0.016139 1.013492 0.126904 0.059 Uiso 1 1 calc R U . . .
H77B H -0.026533 0.983101 0.056996 0.059 Uiso 1 1 calc R U . . .
H77C H 0.056000 0.950468 0.109522 0.059 Uiso 1 1 calc R U . . .
C45 C 0.9361(4) 0.52230(18) 0.62748(18) 0.0386(9) Uani 1 1 d . . . . .
H45A H 0.999762 0.494701 0.617370 0.058 Uiso 1 1 calc R U . . .
H45B H 0.870676 0.502948 0.610917 0.058 Uiso 1 1 calc R U . . .
H45C H 0.929589 0.525661 0.674775 0.058 Uiso 1 1 calc R U . . .
C94 C 0.3420(3) 0.8086(2) -0.02748(17) 0.0386(8) Uani 1 1 d . . . . .
H94A H 0.376061 0.848941 -0.043394 0.058 Uiso 1 1 calc R U . . .
H94B H 0.308511 0.787857 -0.063961 0.058 Uiso 1 1 calc R U . . .
H94C H 0.397324 0.778850 -0.007678 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2808(3) 0.5251(2) 0.90510(18) 0.0371(8) Uani 1 1 d . . . . .
H9A H 0.281681 0.509518 0.950922 0.056 Uiso 1 1 calc R U . . .
H9B H 0.283203 0.487613 0.877183 0.056 Uiso 1 1 calc R U . . .
H9C H 0.214217 0.551209 0.896491 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3563(3) 0.74919(19) 0.7075(2) 0.0366(8) Uani 1 1 d . . . . .
C63 C 0.5184(3) 0.9145(2) 0.32359(18) 0.0368(8) Uani 1 1 d . . . . .
H63A H 0.552339 0.871695 0.316252 0.055 Uiso 1 1 calc R U . . .
H63B H 0.574521 0.947321 0.324172 0.055 Uiso 1 1 calc R U . . .
H63C H 0.467082 0.926133 0.288473 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6932(4) 0.6305(2) 0.46861(16) 0.0401(9) Uani 1 1 d . . . . .
H41A H 0.767940 0.621304 0.454224 0.060 Uiso 1 1 calc R U . . .
H41B H 0.679756 0.677740 0.468545 0.060 Uiso 1 1 calc R U . . .
H41C H 0.642552 0.611300 0.438903 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3842(4) 0.4915(2) 0.66478(19) 0.0432(9) Uani 1 1 d . . . . .
H12A H 0.367698 0.447396 0.652391 0.065 Uiso 1 1 calc R U . . .
H12B H 0.462189 0.498444 0.659186 0.065 Uiso 1 1 calc R U . . .
H12C H 0.343364 0.523540 0.637081 0.065 Uiso 1 1 calc R U . . .
C97 C 0.5327(3) 0.7930(2) 0.19539(18) 0.0394(9) Uani 1 1 d . . . . .
H97A H 0.572311 0.832988 0.200958 0.059 Uiso 1 1 calc R U . . .
H97B H 0.582700 0.755121 0.200635 0.059 Uiso 1 1 calc R U . . .
H97C H 0.474612 0.789544 0.228204 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5546(3) 0.6085(2) 0.55433(17) 0.0389(8) Uani 1 1 d . . . . .
H42A H 0.513272 0.579816 0.527571 0.058 Uiso 1 1 calc R U . . .
H42B H 0.530810 0.653906 0.545051 0.058 Uiso 1 1 calc R U . . .
H42C H 0.542041 0.596822 0.600526 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3518(3) 0.49971(18) 0.73669(17) 0.0311(7) Uani 1 1 d . . . . .
C13 C 0.2269(3) 0.4932(2) 0.7414(2) 0.0420(9) Uani 1 1 d . . . . .
H13A H 0.207009 0.450722 0.726017 0.063 Uiso 1 1 calc R U . . .
H13B H 0.191449 0.528041 0.714421 0.063 Uiso 1 1 calc R U . . .
H13C H 0.203379 0.496670 0.786854 0.063 Uiso 1 1 calc R U . . .
C83 C -0.0716(4) 0.7576(2) 0.3919(2) 0.0456(10) Uani 1 1 d . . . . .
H83A H 0.007333 0.752410 0.387118 0.068 Uiso 1 1 calc R U . . .
H83B H -0.099959 0.719183 0.415837 0.068 Uiso 1 1 calc R U . . .
H83C H -0.089033 0.796654 0.416035 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2364(3) 0.7568(2) 0.6890(2) 0.0501(11) Uani 1 1 d . . . . .
H16A H 0.216922 0.720971 0.661805 0.075 Uiso 1 1 calc R U . . .
H16B H 0.223984 0.798497 0.664634 0.075 Uiso 1 1 calc R U . . .
H16C H 0.191384 0.755747 0.728573 0.075 Uiso 1 1 calc R U . . .
C75 C -0.2169(3) 0.9639(2) 0.12256(19) 0.0405(9) Uani 1 1 d . . . . .
H75A H -0.272693 0.936466 0.143020 0.061 Uiso 1 1 calc R U . . .
H75B H -0.232930 0.971541 0.076172 0.061 Uiso 1 1 calc R U . . .
H75C H -0.216335 1.005678 0.143668 0.061 Uiso 1 1 calc R U . . .
C50 C 0.8263(4) 0.8386(2) 0.5649(2) 0.0453(10) Uani 1 1 d . . . . .
H50A H 0.897040 0.816844 0.558037 0.068 Uiso 1 1 calc R U . . .
H50B H 0.835244 0.885930 0.564489 0.068 Uiso 1 1 calc R U . . .
H50C H 0.776826 0.828193 0.530069 0.068 Uiso 1 1 calc R U . . .
C49 C 0.6647(3) 0.84539(18) 0.6387(2) 0.0379(8) Uani 1 1 d . . . . .
H49A H 0.619879 0.833650 0.602087 0.057 Uiso 1 1 calc R U . . .
H49B H 0.669429 0.892950 0.638777 0.057 Uiso 1 1 calc R U . . .
H49C H 0.631757 0.829180 0.679664 0.057 Uiso 1 1 calc R U . . .
C60 C 0.1009(3) 0.8647(2) 0.4988(2) 0.0455(10) Uani 1 1 d . . . . .
H60A H 0.053031 0.856924 0.462273 0.068 Uiso 1 1 calc R U . . .
H60B H 0.062813 0.892739 0.529405 0.068 Uiso 1 1 calc R U . . .
H60C H 0.121373 0.822974 0.521075 0.068 Uiso 1 1 calc R U . . .
C66 C 0.3709(4) 0.6605(2) 0.4296(2) 0.0468(10) Uani 1 1 d . . . . .
H66A H 0.324505 0.668413 0.467591 0.070 Uiso 1 1 calc R U . . .
H66B H 0.438773 0.683716 0.433374 0.070 Uiso 1 1 calc R U . . .
H66C H 0.387086 0.613643 0.427492 0.070 Uiso 1 1 calc R U . . .
C100 C 0.4245(4) 1.0534(2) 0.1879(2) 0.0430(9) Uani 1 1 d . . . . .
H10D H 0.384900 1.039544 0.227488 0.065 Uiso 1 1 calc R U . . .
H10E H 0.432912 1.100743 0.186884 0.065 Uiso 1 1 calc R U . . .
H10F H 0.496354 1.031567 0.187616 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4236(4) 0.7557(2) 0.6450(2) 0.0482(10) Uani 1 1 d . . . . .
H17A H 0.500305 0.746503 0.654887 0.072 Uiso 1 1 calc R U . . .
H17B H 0.414813 0.800209 0.625953 0.072 Uiso 1 1 calc R U . . .
H17C H 0.398831 0.724649 0.613910 0.072 Uiso 1 1 calc R U . . .
C85 C -0.0957(4) 0.70398(19) 0.2871(2) 0.0487(10) Uani 1 1 d . . . . .
H85A H -0.136950 0.705686 0.246486 0.073 Uiso 1 1 calc R U . . .
H85B H -0.114509 0.664894 0.313514 0.073 Uiso 1 1 calc R U . . .
H85C H -0.017755 0.702436 0.276984 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3828(4) 0.8041(2) 0.7520(3) 0.0537(12) Uani 1 1 d . . . . .
H15A H 0.336362 0.801378 0.790920 0.081 Uiso 1 1 calc R U . . .
H15B H 0.369822 0.846312 0.728638 0.081 Uiso 1 1 calc R U . . .
H15C H 0.459166 0.799852 0.764795 0.081 Uiso 1 1 calc R U . . .
C102 C 0.4270(5) 1.0553(2) 0.0667(2) 0.0568(13) Uani 1 1 d . . . . .
H10G H 0.498901 1.033578 0.068534 0.085 Uiso 1 1 calc R U . . .
H10H H 0.435251 1.102713 0.064708 0.085 Uiso 1 1 calc R U . . .
H10I H 0.388880 1.042551 0.027887 0.085 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 Fe2 2.5007(5) . ?
Sb1 Fe3 2.5341(5) . ?
Sb1 Fe1 2.5211(5) . ?
Sb2 Fe2 2.5089(5) . ?
Sb2 Fe3 2.5169(5) . ?
Sb2 Fe1 2.5230(5) . ?
Sb3 Fe4 2.5144(5) . ?
Sb3 Fe6 2.5107(5) . ?
Sb3 Fe5 2.4920(5) . ?
Sb4 Fe4 2.5342(5) . ?
Sb4 Fe6 2.5037(5) . ?
Sb4 Fe5 2.4943(5) . ?
Fe2 Fe3 2.4489(6) . ?
Fe2 Fe1 2.9230(6) . ?
Fe2 C21 2.208(3) . ?
Fe2 C18 2.232(3) . ?
Fe2 C19 2.237(3) . ?
Fe2 C22 2.186(3) . ?
Fe2 C20 2.165(3) . ?
Fe3 Fe1 2.9161(7) . ?
Fe3 C39 2.183(3) . ?
Fe3 C37 2.203(3) . ?
Fe3 C35 2.239(3) . ?
Fe3 C36 2.277(3) . ?
Fe3 C38 2.231(3) . ?
Fe4 Fe6 2.8079(6) . ?
Fe4 Fe5 2.4895(6) . ?
Fe4 C53 2.266(3) . ?
Fe4 C52 2.265(3) . ?
Fe4 C55 2.217(3) . ?
Fe4 C56 2.193(3) . ?
Fe4 C54 2.196(3) . ?
Fe6 Fe5 2.8856(6) . ?
Fe6 C87 2.203(3) . ?
Fe6 C88 2.155(3) . ?
Fe6 C86 2.260(3) . ?
Fe6 C90 2.225(3) . ?
Fe6 C89 2.226(4) . ?
Fe5 C71 2.154(3) . ?
Fe5 C70 2.225(3) . ?
Fe5 C72 2.203(3) . ?
Fe5 C73 2.181(3) . ?
Fe5 C69 2.238(3) . ?
Fe1 C5 2.215(3) . ?
Fe1 C1 2.307(3) . ?
Fe1 C3 2.198(3) . ?
Fe1 C2 2.292(3) . ?
Fe1 C4 2.209(3) . ?
C53 C52 1.448(5) . ?
C53 C54 1.434(4) . ?
C53 C61 1.534(5) . ?
C71 H71 0.9500 . ?
C71 C70 1.435(4) . ?
C71 C72 1.414(5) . ?
C21 C22 1.425(4) . ?
C21 C31 1.524(4) . ?
C21 C20 1.399(5) . ?
C18 C19 1.454(4) . ?
C18 C22 1.419(5) . ?
C18 C23 1.544(4) . ?
C19 C20 1.439(4) . ?
C19 C27 1.528(5) . ?
C70 C78 1.543(4) . ?
C70 C69 1.451(5) . ?
C22 H22 0.9500 . ?
C57 C52 1.540(4) . ?
C57 C58 1.526(5) . ?
C57 C59 1.542(5) . ?
C57 C60 1.533(5) . ?
C52 C56 1.430(5) . ?
C55 C56 1.414(4) . ?
C55 C54 1.404(5) . ?
C55 C65 1.524(4) . ?
C39 H39 0.9500 . ?
C39 C35 1.431(4) . ?
C39 C38 1.406(5) . ?
C72 C73 1.416(5) . ?
C72 C82 1.527(5) . ?
C87 C95 1.538(5) . ?
C87 C88 1.434(5) . ?
C87 C86 1.455(5) . ?
C56 H56 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.428(5) . ?
C37 C38 1.421(4) . ?
C54 H54 0.9500 . ?
C5 H5 0.9500 . ?
C5 C1 1.432(5) . ?
C5 C4 1.427(5) . ?
C35 C36 1.460(5) . ?
C35 C40 1.536(5) . ?
C73 H73 0.9500 . ?
C73 C69 1.428(5) . ?
C91 C86 1.546(5) . ?
C91 C93 1.537(5) . ?
C91 C92 1.540(5) . ?
C91 C94 1.542(5) . ?
C31 C33 1.521(5) . ?
C31 C32 1.529(5) . ?
C31 C34 1.550(5) . ?
C23 C24 1.526(5) . ?
C23 C25 1.548(4) . ?
C23 C26 1.529(5) . ?
C95 C98 1.537(5) . ?
C95 C96 1.532(5) . ?
C95 C97 1.533(5) . ?
C1 C2 1.444(5) . ?
C1 C6 1.541(4) . ?
C20 H20 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 C44 1.534(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.433(5) . ?
C3 C4 1.418(5) . ?
C61 C62 1.535(5) . ?
C61 C64 1.541(5) . ?
C61 C63 1.543(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.412(5) . ?
C48 C38 1.517(4) . ?
C48 C51 1.523(5) . ?
C48 C50 1.550(5) . ?
C48 C49 1.527(5) . ?
C78 C80 1.545(5) . ?
C78 C79 1.527(5) . ?
C78 C81 1.545(5) . ?
C2 C10 1.539(5) . ?
C86 C90 1.427(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C27 C30 1.542(4) . ?
C27 C28 1.514(5) . ?
C27 C29 1.538(5) . ?
C44 C46 1.529(6) . ?
C44 C47 1.545(4) . ?
C44 C45 1.537(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C90 H90 0.9500 . ?
C90 C89 1.428(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C89 C99 1.524(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C65 1.518(6) . ?
C4 C14 1.520(5) . ?
C65 C67 1.539(5) . ?
C65 C66 1.541(5) . ?
C40 C43 1.527(5) . ?
C40 C41 1.549(5) . ?
C40 C42 1.538(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C69 C74 1.535(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.537(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C82 C84 1.531(5) . ?
C82 C83 1.523(5) . ?
C82 C85 1.522(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C6 C8 1.532(5) . ?
C6 C9 1.541(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.540(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C74 C76 1.541(5) . ?
C74 C77 1.529(5) . ?
C74 C75 1.547(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C101 1.535(6) . ?
C99 C100 1.530(6) . ?
C99 C102 1.539(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 C16 1.531(5) . ?
C14 C17 1.525(6) . ?
C14 C15 1.528(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.542(5) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C10 C13 1.550(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 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
Fe2 Sb1 Fe3 58.204(14) . . ?
Fe2 Sb1 Fe1 71.191(15) . . ?
Fe1 Sb1 Fe3 70.458(16) . . ?
Fe2 Sb2 Fe3 58.323(15) . . ?
Fe2 Sb2 Fe1 71.026(15) . . ?
Fe3 Sb2 Fe1 70.705(16) . . ?
Fe6 Sb3 Fe4 67.943(16) . . ?
Fe5 Sb3 Fe4 59.637(16) . . ?
Fe5 Sb3 Fe6 70.452(16) . . ?
Fe6 Sb4 Fe4 67.743(16) . . ?
Fe5 Sb4 Fe4 59.344(15) . . ?
Fe5 Sb4 Fe6 70.528(16) . . ?
Sb1 Fe2 Sb2 101.331(16) . . ?
Sb1 Fe2 Fe1 54.730(13) . . ?
Sb2 Fe2 Fe1 54.712(13) . . ?
Fe3 Fe2 Sb1 61.583(15) . . ?
Fe3 Fe2 Sb2 61.002(15) . . ?
Fe3 Fe2 Fe1 65.057(17) . . ?
C21 Fe2 Sb1 159.78(8) . . ?
C21 Fe2 Sb2 93.90(8) . . ?
C21 Fe2 Fe3 138.49(8) . . ?
C21 Fe2 Fe1 128.92(9) . . ?
C21 Fe2 C18 63.71(11) . . ?
C21 Fe2 C19 63.50(12) . . ?
C18 Fe2 Sb1 97.35(8) . . ?
C18 Fe2 Sb2 151.05(9) . . ?
C18 Fe2 Fe3 147.90(9) . . ?
C18 Fe2 Fe1 124.50(8) . . ?
C18 Fe2 C19 37.98(11) . . ?
C19 Fe2 Sb1 106.56(8) . . ?
C19 Fe2 Sb2 148.17(8) . . ?
C19 Fe2 Fe3 120.87(8) . . ?
C19 Fe2 Fe1 157.11(8) . . ?
C22 Fe2 Sb1 122.38(8) . . ?
C22 Fe2 Sb2 113.70(9) . . ?
C22 Fe2 Fe3 174.55(9) . . ?
C22 Fe2 Fe1 113.50(9) . . ?
C22 Fe2 C21 37.85(11) . . ?
C22 Fe2 C18 37.45(12) . . ?
C22 Fe2 C19 62.66(12) . . ?
C20 Fe2 Sb1 142.07(10) . . ?
C20 Fe2 Sb2 110.51(9) . . ?
C20 Fe2 Fe3 117.44(9) . . ?
C20 Fe2 Fe1 163.09(9) . . ?
C20 Fe2 C21 37.29(13) . . ?
C20 Fe2 C18 63.36(11) . . ?
C20 Fe2 C19 38.12(12) . . ?
C20 Fe2 C22 62.26(12) . . ?
Sb1 Fe3 Fe1 54.562(13) . . ?
Sb2 Fe3 Sb1 100.190(17) . . ?
Sb2 Fe3 Fe1 54.746(14) . . ?
Fe2 Fe3 Sb1 60.214(14) . . ?
Fe2 Fe3 Sb2 60.675(15) . . ?
Fe2 Fe3 Fe1 65.350(17) . . ?
C39 Fe3 Sb1 110.42(9) . . ?
C39 Fe3 Sb2 123.99(9) . . ?
C39 Fe3 Fe2 170.63(9) . . ?
C39 Fe3 Fe1 109.78(9) . . ?
C39 Fe3 C37 61.76(12) . . ?
C39 Fe3 C35 37.74(12) . . ?
C39 Fe3 C36 62.17(11) . . ?
C39 Fe3 C38 37.13(13) . . ?
C37 Fe3 Sb1 115.48(8) . . ?
C37 Fe3 Sb2 139.44(8) . . ?
C37 Fe3 Fe2 121.07(9) . . ?
C37 Fe3 Fe1 165.54(9) . . ?
C37 Fe3 C35 62.75(12) . . ?
C37 Fe3 C36 37.12(12) . . ?
C37 Fe3 C38 37.39(12) . . ?
C35 Fe3 Sb1 147.26(9) . . ?
C35 Fe3 Sb2 97.29(9) . . ?
C35 Fe3 Fe2 151.40(9) . . ?
C35 Fe3 Fe1 118.77(9) . . ?
C35 Fe3 C36 37.72(12) . . ?
C36 Fe3 Sb1 152.59(9) . . ?
C36 Fe3 Sb2 105.43(8) . . ?
C36 Fe3 Fe2 126.02(8) . . ?
C36 Fe3 Fe1 151.98(9) . . ?
C38 Fe3 Sb1 95.08(8) . . ?
C38 Fe3 Sb2 160.05(9) . . ?
C38 Fe3 Fe2 139.10(9) . . ?
C38 Fe3 Fe1 128.76(9) . . ?
C38 Fe3 C35 63.31(12) . . ?
C38 Fe3 C36 62.64(11) . . ?
Sb3 Fe4 Sb4 100.771(17) . . ?
Sb3 Fe4 Fe6 55.967(14) . . ?
Sb4 Fe4 Fe6 55.612(14) . . ?
Fe5 Fe4 Sb3 59.735(15) . . ?
Fe5 Fe4 Sb4 59.531(15) . . ?
Fe5 Fe4 Fe6 65.690(18) . . ?
C53 Fe4 Sb3 99.64(8) . . ?
C53 Fe4 Sb4 147.80(8) . . ?
C53 Fe4 Fe6 120.37(9) . . ?
C53 Fe4 Fe5 152.30(8) . . ?
C52 Fe4 Sb3 103.97(8) . . ?
C52 Fe4 Sb4 152.17(9) . . ?
C52 Fe4 Fe6 151.83(9) . . ?
C52 Fe4 Fe5 124.71(8) . . ?
C52 Fe4 C53 37.28(11) . . ?
C55 Fe4 Sb3 162.62(9) . . ?
C55 Fe4 Sb4 94.86(8) . . ?
C55 Fe4 Fe6 130.85(8) . . ?
C55 Fe4 Fe5 136.52(9) . . ?
C55 Fe4 C53 62.98(12) . . ?
C55 Fe4 C52 62.92(11) . . ?
C56 Fe4 Sb3 136.69(9) . . ?
C56 Fe4 Sb4 114.83(9) . . ?
C56 Fe4 Fe6 167.35(9) . . ?
C56 Fe4 Fe5 118.46(9) . . ?
C56 Fe4 C53 62.26(12) . . ?
C56 Fe4 C52 37.38(12) . . ?
C56 Fe4 C55 37.39(11) . . ?
C56 Fe4 C54 61.54(12) . . ?
C54 Fe4 Sb3 127.88(9) . . ?
C54 Fe4 Sb4 111.00(8) . . ?
C54 Fe4 Fe6 112.14(9) . . ?
C54 Fe4 Fe5 170.17(9) . . ?
C54 Fe4 C53 37.44(11) . . ?
C54 Fe4 C52 62.02(11) . . ?
C54 Fe4 C55 37.09(13) . . ?
Sb3 Fe6 Fe4 56.090(13) . . ?
Sb3 Fe6 Fe5 54.471(13) . . ?
Sb4 Fe6 Sb3 101.718(17) . . ?
Sb4 Fe6 Fe4 56.645(14) . . ?
Sb4 Fe6 Fe5 54.584(14) . . ?
Fe4 Fe6 Fe5 51.836(15) . . ?
C87 Fe6 Sb3 146.71(9) . . ?
C87 Fe6 Sb4 103.56(9) . . ?
C87 Fe6 Fe4 124.92(9) . . ?
C87 Fe6 Fe5 157.25(9) . . ?
C87 Fe6 C86 38.03(13) . . ?
C87 Fe6 C90 62.83(13) . . ?
C87 Fe6 C89 64.09(13) . . ?
C88 Fe6 Sb3 108.92(9) . . ?
C88 Fe6 Sb4 135.98(10) . . ?
C88 Fe6 Fe4 118.88(9) . . ?
C88 Fe6 Fe5 163.16(9) . . ?
C88 Fe6 C87 38.40(12) . . ?
C88 Fe6 C86 62.99(12) . . ?
C88 Fe6 C90 61.97(13) . . ?
C88 Fe6 C89 37.55(14) . . ?
C86 Fe6 Sb3 150.74(9) . . ?
C86 Fe6 Sb4 102.06(9) . . ?
C86 Fe6 Fe4 153.16(9) . . ?
C86 Fe6 Fe5 132.41(9) . . ?
C90 Fe6 Sb3 113.67(9) . . ?
C90 Fe6 Sb4 130.88(9) . . ?
C90 Fe6 Fe4 169.75(9) . . ?
C90 Fe6 Fe5 124.25(10) . . ?
C90 Fe6 C86 37.09(12) . . ?
C90 Fe6 C89 37.43(13) . . ?
C89 Fe6 Sb3 92.86(9) . . ?
C89 Fe6 Sb4 165.19(9) . . ?
C89 Fe6 Fe4 136.52(9) . . ?
C89 Fe6 Fe5 136.18(10) . . ?
C89 Fe6 C86 63.24(12) . . ?
Sb3 Fe5 Sb4 102.515(17) . . ?
Sb3 Fe5 Fe6 55.077(14) . . ?
Sb4 Fe5 Fe6 54.888(13) . . ?
Fe4 Fe5 Sb3 60.628(16) . . ?
Fe4 Fe5 Sb4 61.125(15) . . ?
Fe4 Fe5 Fe6 62.474(18) . . ?
C71 Fe5 Sb3 112.28(9) . . ?
C71 Fe5 Sb4 138.38(9) . . ?
C71 Fe5 Fe4 117.96(9) . . ?
C71 Fe5 Fe6 166.36(9) . . ?
C71 Fe5 C70 38.21(11) . . ?
C71 Fe5 C72 37.86(12) . . ?
C71 Fe5 C73 62.73(12) . . ?
C71 Fe5 C69 63.41(12) . . ?
C70 Fe5 Sb3 96.07(9) . . ?
C70 Fe5 Sb4 157.60(9) . . ?
C70 Fe5 Fe4 140.69(9) . . ?
C70 Fe5 Fe6 132.01(8) . . ?
C70 Fe5 C69 37.93(12) . . ?
C72 Fe5 Sb3 149.40(9) . . ?
C72 Fe5 Sb4 103.10(9) . . ?
C72 Fe5 Fe4 119.98(9) . . ?
C72 Fe5 Fe6 155.34(9) . . ?
C72 Fe5 C70 63.87(12) . . ?
C72 Fe5 C69 63.63(12) . . ?
C73 Fe5 Sb3 152.94(9) . . ?
C73 Fe5 Sb4 95.29(9) . . ?
C73 Fe5 Fe4 146.34(9) . . ?
C73 Fe5 Fe6 125.44(9) . . ?
C73 Fe5 C70 63.05(12) . . ?
C73 Fe5 C72 37.68(12) . . ?
C73 Fe5 C69 37.66(13) . . ?
C69 Fe5 Sb3 115.34(9) . . ?
C69 Fe5 Sb4 120.78(9) . . ?
C69 Fe5 Fe4 175.93(9) . . ?
C69 Fe5 Fe6 115.20(9) . . ?
Sb1 Fe1 Sb2 100.379(17) . . ?
Sb1 Fe1 Fe2 54.079(13) . . ?
Sb1 Fe1 Fe3 54.981(14) . . ?
Sb2 Fe1 Fe2 54.262(13) . . ?
Sb2 Fe1 Fe3 54.550(13) . . ?
Fe3 Fe1 Fe2 49.593(14) . . ?
C5 Fe1 Sb1 99.08(9) . . ?
C5 Fe1 Sb2 156.77(9) . . ?
C5 Fe1 Fe2 132.83(9) . . ?
C5 Fe1 Fe3 148.67(9) . . ?
C5 Fe1 C1 36.84(12) . . ?
C5 Fe1 C2 61.86(12) . . ?
C1 Fe1 Sb1 127.46(8) . . ?
C1 Fe1 Sb2 119.94(9) . . ?
C1 Fe1 Fe2 126.12(8) . . ?
C1 Fe1 Fe3 174.00(8) . . ?
C3 Fe1 Sb1 135.11(9) . . ?
C3 Fe1 Sb2 110.72(9) . . ?
C3 Fe1 Fe2 164.76(9) . . ?
C3 Fe1 Fe3 121.75(9) . . ?
C3 Fe1 C5 61.80(13) . . ?
C3 Fe1 C1 61.24(12) . . ?
C3 Fe1 C2 37.15(12) . . ?
C3 Fe1 C4 37.53(13) . . ?
C2 Fe1 Sb1 160.93(9) . . ?
C2 Fe1 Sb2 98.39(9) . . ?
C2 Fe1 Fe2 139.12(8) . . ?
C2 Fe1 Fe3 142.29(9) . . ?
C2 Fe1 C1 36.59(11) . . ?
C4 Fe1 Sb1 101.97(9) . . ?
C4 Fe1 Sb2 146.25(10) . . ?
C4 Fe1 Fe2 155.70(9) . . ?
C4 Fe1 Fe3 123.38(9) . . ?
C4 Fe1 C5 37.64(12) . . ?
C4 Fe1 C1 62.37(12) . . ?
C4 Fe1 C2 62.92(12) . . ?
C52 C53 Fe4 71.30(17) . . ?
C52 C53 C61 134.7(3) . . ?
C54 C53 Fe4 68.63(17) . . ?
C54 C53 C52 105.8(3) . . ?
C54 C53 C61 117.9(3) . . ?
C61 C53 Fe4 134.4(2) . . ?
Fe5 C71 H71 120.4 . . ?
C70 C71 Fe5 73.57(18) . . ?
C70 C71 H71 124.7 . . ?
C72 C71 Fe5 72.93(19) . . ?
C72 C71 H71 124.7 . . ?
C72 C71 C70 110.6(3) . . ?
C22 C21 Fe2 70.21(17) . . ?
C22 C21 C31 125.5(3) . . ?
C31 C21 Fe2 138.3(2) . . ?
C20 C21 Fe2 69.66(17) . . ?
C20 C21 C22 105.6(3) . . ?
C20 C21 C31 126.4(3) . . ?
C19 C18 Fe2 71.22(16) . . ?
C19 C18 C23 133.5(3) . . ?
C22 C18 Fe2 69.51(16) . . ?
C22 C18 C19 106.4(3) . . ?
C22 C18 C23 118.6(3) . . ?
C23 C18 Fe2 134.2(2) . . ?
C18 C19 Fe2 70.79(17) . . ?
C18 C19 C27 132.6(3) . . ?
C20 C19 Fe2 68.20(17) . . ?
C20 C19 C18 105.9(3) . . ?
C20 C19 C27 120.6(3) . . ?
C27 C19 Fe2 133.3(2) . . ?
C71 C70 Fe5 68.22(17) . . ?
C71 C70 C78 118.6(3) . . ?
C71 C70 C69 106.3(3) . . ?
C78 C70 Fe5 137.6(2) . . ?
C69 C70 Fe5 71.52(17) . . ?
C69 C70 C78 132.7(3) . . ?
Fe2 C22 H22 122.1 . . ?
C21 C22 Fe2 71.94(17) . . ?
C21 C22 H22 124.5 . . ?
C18 C22 Fe2 73.04(17) . . ?
C18 C22 C21 111.0(3) . . ?
C18 C22 H22 124.5 . . ?
C52 C57 C59 108.3(3) . . ?
C58 C57 C52 115.1(3) . . ?
C58 C57 C59 110.2(3) . . ?
C58 C57 C60 105.8(3) . . ?
C60 C57 C52 110.7(3) . . ?
C60 C57 C59 106.4(3) . . ?
C53 C52 Fe4 71.42(17) . . ?
C53 C52 C57 132.3(3) . . ?
C57 C52 Fe4 133.6(2) . . ?
C56 C52 Fe4 68.57(17) . . ?
C56 C52 C53 106.5(3) . . ?
C56 C52 C57 120.0(3) . . ?
C56 C55 Fe4 70.38(17) . . ?
C56 C55 C65 125.6(3) . . ?
C54 C55 Fe4 70.67(17) . . ?
C54 C55 C56 105.7(3) . . ?
C54 C55 C65 126.0(3) . . ?
C65 C55 Fe4 138.1(2) . . ?
Fe3 C39 H39 120.8 . . ?
C35 C39 Fe3 73.24(17) . . ?
C35 C39 H39 124.2 . . ?
C38 C39 Fe3 73.29(18) . . ?
C38 C39 H39 124.2 . . ?
C38 C39 C35 111.5(3) . . ?
C71 C72 Fe5 69.22(19) . . ?
C71 C72 C73 105.8(3) . . ?
C71 C72 C82 127.2(3) . . ?
C73 C72 Fe5 70.33(19) . . ?
C73 C72 C82 125.0(3) . . ?
C82 C72 Fe5 137.3(2) . . ?
C95 C87 Fe6 132.8(2) . . ?
C88 C87 Fe6 68.98(18) . . ?
C88 C87 C95 117.9(3) . . ?
C88 C87 C86 106.1(3) . . ?
C86 C87 Fe6 73.12(18) . . ?
C86 C87 C95 134.3(3) . . ?
Fe4 C56 H56 120.7 . . ?
C52 C56 Fe4 74.05(18) . . ?
C52 C56 H56 124.6 . . ?
C55 C56 Fe4 72.23(18) . . ?
C55 C56 C52 110.7(3) . . ?
C55 C56 H56 124.6 . . ?
Fe3 C37 H37 120.3 . . ?
C36 C37 Fe3 74.27(19) . . ?
C36 C37 H37 124.6 . . ?
C38 C37 Fe3 72.40(18) . . ?
C38 C37 H37 124.6 . . ?
C38 C37 C36 110.7(3) . . ?
Fe4 C54 H54 121.0 . . ?
C53 C54 Fe4 73.92(17) . . ?
C53 C54 H54 124.4 . . ?
C55 C54 Fe4 72.25(17) . . ?
C55 C54 C53 111.3(3) . . ?
C55 C54 H54 124.4 . . ?
Fe1 C5 H5 120.6 . . ?
C1 C5 Fe1 75.06(18) . . ?
C1 C5 H5 125.1 . . ?
C4 C5 Fe1 70.94(18) . . ?
C4 C5 H5 125.1 . . ?
C4 C5 C1 109.9(3) . . ?
C39 C35 Fe3 69.02(17) . . ?
C39 C35 C36 105.7(3) . . ?
C39 C35 C40 118.1(3) . . ?
C36 C35 Fe3 72.55(17) . . ?
C36 C35 C40 134.7(3) . . ?
C40 C35 Fe3 132.8(2) . . ?
Fe5 C73 H73 121.7 . . ?
C72 C73 Fe5 71.99(19) . . ?
C72 C73 H73 124.6 . . ?
C72 C73 C69 110.9(3) . . ?
C69 C73 Fe5 73.35(19) . . ?
C69 C73 H73 124.6 . . ?
C93 C91 C86 114.6(3) . . ?
C93 C91 C92 106.3(3) . . ?
C93 C91 C94 110.3(3) . . ?
C92 C91 C86 110.2(3) . . ?
C92 C91 C94 105.7(3) . . ?
C94 C91 C86 109.3(3) . . ?
C21 C31 C32 112.1(3) . . ?
C21 C31 C34 105.5(3) . . ?
C33 C31 C21 113.4(3) . . ?
C33 C31 C32 109.4(3) . . ?
C33 C31 C34 107.8(3) . . ?
C32 C31 C34 108.4(3) . . ?
C18 C23 C25 107.2(3) . . ?
C24 C23 C18 116.8(3) . . ?
C24 C23 C25 109.0(3) . . ?
C24 C23 C26 106.3(3) . . ?
C26 C23 C18 109.5(3) . . ?
C26 C23 C25 107.7(3) . . ?
C98 C95 C87 107.8(3) . . ?
C96 C95 C87 116.1(3) . . ?
C96 C95 C98 109.2(3) . . ?
C96 C95 C97 105.7(3) . . ?
C97 C95 C87 110.2(3) . . ?
C97 C95 C98 107.5(3) . . ?
C5 C1 Fe1 68.10(18) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 C6 120.3(3) . . ?
C2 C1 Fe1 71.15(18) . . ?
C2 C1 C6 132.2(3) . . ?
C6 C1 Fe1 125.6(2) . . ?
Fe2 C20 H20 120.4 . . ?
C21 C20 Fe2 73.05(18) . . ?
C21 C20 C19 111.1(3) . . ?
C21 C20 H20 124.5 . . ?
C19 C20 Fe2 73.68(17) . . ?
C19 C20 H20 124.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C36 Fe3 68.61(17) . . ?
C37 C36 C35 106.4(3) . . ?
C37 C36 C44 120.5(3) . . ?
C35 C36 Fe3 69.73(17) . . ?
C35 C36 C44 131.9(3) . . ?
C44 C36 Fe3 135.4(2) . . ?
Fe1 C3 H3 120.5 . . ?
C2 C3 Fe1 74.98(19) . . ?
C2 C3 H3 124.5 . . ?
C4 C3 Fe1 71.64(19) . . ?
C4 C3 H3 124.5 . . ?
C4 C3 C2 111.1(3) . . ?
C53 C61 C62 116.6(3) . . ?
C53 C61 C64 108.1(3) . . ?
C53 C61 C63 109.9(3) . . ?
C62 C61 C64 108.9(3) . . ?
C62 C61 C63 105.0(3) . . ?
C64 C61 C63 108.0(3) . . ?
Fe6 C88 H88 120.7 . . ?
C87 C88 Fe6 72.62(19) . . ?
C87 C88 H88 124.3 . . ?
C89 C88 Fe6 73.9(2) . . ?
C89 C88 C87 111.4(3) . . ?
C89 C88 H88 124.3 . . ?
C38 C48 C51 113.0(3) . . ?
C38 C48 C50 104.8(3) . . ?
C38 C48 C49 112.9(3) . . ?
C51 C48 C50 108.9(3) . . ?
C51 C48 C49 108.7(3) . . ?
C49 C48 C50 108.3(3) . . ?
C39 C38 Fe3 69.58(18) . . ?
C39 C38 C37 105.5(3) . . ?
C39 C38 C48 126.0(3) . . ?
C37 C38 Fe3 70.21(18) . . ?
C37 C38 C48 125.5(3) . . ?
C48 C38 Fe3 139.8(2) . . ?
C70 C78 C80 110.9(3) . . ?
C70 C78 C81 106.1(3) . . ?
C79 C78 C70 117.5(3) . . ?
C79 C78 C80 105.7(3) . . ?
C79 C78 C81 109.8(3) . . ?
C81 C78 C80 106.3(3) . . ?
C1 C2 Fe1 72.26(19) . . ?
C1 C2 C10 132.7(3) . . ?
C3 C2 Fe1 67.88(19) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C10 119.6(3) . . ?
C10 C2 Fe1 135.3(2) . . ?
C87 C86 Fe6 68.85(17) . . ?
C87 C86 C91 132.1(3) . . ?
C91 C86 Fe6 134.8(2) . . ?
C90 C86 Fe6 70.11(18) . . ?
C90 C86 C87 106.4(3) . . ?
C90 C86 C91 120.4(3) . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C19 C27 C30 109.4(3) . . ?
C19 C27 C29 109.8(3) . . ?
C28 C27 C19 114.4(3) . . ?
C28 C27 C30 111.1(3) . . ?
C28 C27 C29 107.0(3) . . ?
C29 C27 C30 104.7(3) . . ?
C36 C44 C47 108.7(3) . . ?
C36 C44 C45 113.8(3) . . ?
C46 C44 C36 110.9(3) . . ?
C46 C44 C47 105.0(3) . . ?
C46 C44 C45 107.1(3) . . ?
C45 C44 C47 111.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Fe6 C90 H90 122.9 . . ?
C86 C90 Fe6 72.81(19) . . ?
C86 C90 H90 124.5 . . ?
C86 C90 C89 111.0(3) . . ?
C89 C90 Fe6 71.3(2) . . ?
C89 C90 H90 124.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C88 C89 Fe6 68.50(19) . . ?
C88 C89 C90 105.2(3) . . ?
C88 C89 C99 127.8(3) . . ?
C90 C89 Fe6 71.3(2) . . ?
C90 C89 C99 124.4(3) . . ?
C99 C89 Fe6 138.4(2) . . ?
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 . . ?
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 . . ?
C5 C4 Fe1 71.42(18) . . ?
C5 C4 C14 127.4(3) . . ?
C3 C4 Fe1 70.83(19) . . ?
C3 C4 C5 105.6(3) . . ?
C3 C4 C14 126.0(3) . . ?
C14 C4 Fe1 131.1(2) . . ?
C55 C65 C67 112.4(3) . . ?
C55 C65 C66 105.0(3) . . ?
C68 C65 C55 113.0(3) . . ?
C68 C65 C67 109.3(3) . . ?
C68 C65 C66 108.8(3) . . ?
C67 C65 C66 108.2(3) . . ?
C35 C40 C41 106.6(3) . . ?
C35 C40 C42 109.6(3) . . ?
C43 C40 C35 117.3(3) . . ?
C43 C40 C41 109.8(3) . . ?
C43 C40 C42 106.3(3) . . ?
C42 C40 C41 106.7(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C69 Fe5 70.54(18) . . ?
C70 C69 C74 133.1(3) . . ?
C73 C69 Fe5 68.99(18) . . ?
C73 C69 C70 106.4(3) . . ?
C73 C69 C74 120.1(3) . . ?
C74 C69 Fe5 131.1(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
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 . . ?
C72 C82 C84 105.8(3) . . ?
C83 C82 C72 111.4(3) . . ?
C83 C82 C84 108.4(3) . . ?
C85 C82 C72 112.4(3) . . ?
C85 C82 C84 109.1(3) . . ?
C85 C82 C83 109.6(3) . . ?
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 . . ?
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 . . ?
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 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1 C6 C9 112.5(3) . . ?
C7 C6 C1 110.5(3) . . ?
C7 C6 C9 105.2(3) . . ?
C8 C6 C1 111.1(3) . . ?
C8 C6 C7 107.6(3) . . ?
C8 C6 C9 109.7(3) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C69 C74 C76 109.9(3) . . ?
C69 C74 C75 109.6(3) . . ?
C76 C74 C75 106.3(3) . . ?
C77 C74 C69 113.6(3) . . ?
C77 C74 C76 106.6(3) . . ?
C77 C74 C75 110.5(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C89 C99 C101 112.7(3) . . ?
C89 C99 C100 112.0(3) . . ?
C89 C99 C102 106.3(3) . . ?
C101 C99 C102 107.3(4) . . ?
C100 C99 C101 109.9(3) . . ?
C100 C99 C102 108.3(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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 . . ?
C99 C101 H10A 109.5 . . ?
C99 C101 H10B 109.5 . . ?
C99 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 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 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C14 C16 110.0(3) . . ?
C4 C14 C17 109.5(3) . . ?
C4 C14 C15 111.7(3) . . ?
C17 C14 C16 107.8(3) . . ?
C17 C14 C15 109.6(4) . . ?
C15 C14 C16 108.2(4) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C2 C10 C11 116.6(3) . . ?
C2 C10 C12 110.5(3) . . ?
C2 C10 C13 107.5(3) . . ?
C11 C10 C12 105.6(3) . . ?
C11 C10 C13 109.2(3) . . ?
C12 C10 C13 107.0(3) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 . . ?
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 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 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 C21 C22 C18 -63.0(2) . . . . ?
Fe2 C21 C31 C33 -58.0(4) . . . . ?
Fe2 C21 C31 C32 66.5(5) . . . . ?
Fe2 C21 C31 C34 -175.8(3) . . . . ?
Fe2 C21 C20 C19 64.4(2) . . . . ?
Fe2 C18 C19 C20 -59.5(2) . . . . ?
Fe2 C18 C19 C27 131.8(3) . . . . ?
Fe2 C18 C22 C21 62.4(2) . . . . ?
Fe2 C18 C23 C24 -71.0(4) . . . . ?
Fe2 C18 C23 C25 166.4(3) . . . . ?
Fe2 C18 C23 C26 49.8(4) . . . . ?
Fe2 C19 C20 C21 -64.0(2) . . . . ?
Fe2 C19 C27 C30 159.5(2) . . . . ?
Fe2 C19 C27 C28 34.0(4) . . . . ?
Fe2 C19 C27 C29 -86.2(4) . . . . ?
Fe3 C39 C35 C36 -63.8(2) . . . . ?
Fe3 C39 C35 C40 128.4(3) . . . . ?
Fe3 C39 C38 C37 61.4(2) . . . . ?
Fe3 C39 C38 C48 -137.5(3) . . . . ?
Fe3 C37 C36 C35 59.8(2) . . . . ?
Fe3 C37 C36 C44 -131.1(3) . . . . ?
Fe3 C37 C38 C39 -61.0(2) . . . . ?
Fe3 C37 C38 C48 137.8(3) . . . . ?
Fe3 C35 C36 C37 -59.1(2) . . . . ?
Fe3 C35 C36 C44 133.6(4) . . . . ?
Fe3 C35 C40 C43 -75.5(4) . . . . ?
Fe3 C35 C40 C41 161.0(3) . . . . ?
Fe3 C35 C40 C42 45.8(4) . . . . ?
Fe3 C36 C44 C46 -87.5(4) . . . . ?
Fe3 C36 C44 C47 157.5(3) . . . . ?
Fe3 C36 C44 C45 33.3(5) . . . . ?
Fe4 C53 C52 C57 -132.7(3) . . . . ?
Fe4 C53 C52 C56 59.9(2) . . . . ?
Fe4 C53 C54 C55 -63.1(2) . . . . ?
Fe4 C53 C61 C62 74.8(4) . . . . ?
Fe4 C53 C61 C64 -162.2(2) . . . . ?
Fe4 C53 C61 C63 -44.6(4) . . . . ?
Fe4 C52 C56 C55 63.4(2) . . . . ?
Fe4 C55 C56 C52 -64.6(2) . . . . ?
Fe4 C55 C54 C53 64.1(2) . . . . ?
Fe4 C55 C65 C68 -60.8(5) . . . . ?
Fe4 C55 C65 C67 63.4(5) . . . . ?
Fe4 C55 C65 C66 -179.2(3) . . . . ?
Fe6 C87 C95 C98 -163.9(3) . . . . ?
Fe6 C87 C95 C96 73.2(4) . . . . ?
Fe6 C87 C95 C97 -46.9(4) . . . . ?
Fe6 C87 C88 C89 -64.3(2) . . . . ?
Fe6 C87 C86 C91 -132.0(4) . . . . ?
Fe6 C87 C86 C90 60.4(2) . . . . ?
Fe6 C88 C89 C90 -62.3(2) . . . . ?
Fe6 C88 C89 C99 135.4(3) . . . . ?
Fe6 C86 C90 C89 61.5(2) . . . . ?
Fe6 C90 C89 C88 60.5(2) . . . . ?
Fe6 C90 C89 C99 -136.4(3) . . . . ?
Fe6 C89 C99 C101 -57.8(5) . . . . ?
Fe6 C89 C99 C100 66.8(5) . . . . ?
Fe6 C89 C99 C102 -175.1(4) . . . . ?
Fe5 C71 C70 C78 -133.4(3) . . . . ?
Fe5 C71 C70 C69 61.8(2) . . . . ?
Fe5 C71 C72 C73 -61.2(2) . . . . ?
Fe5 C71 C72 C82 134.3(3) . . . . ?
Fe5 C70 C78 C80 -50.8(4) . . . . ?
Fe5 C70 C78 C79 70.9(4) . . . . ?
Fe5 C70 C78 C81 -165.9(3) . . . . ?
Fe5 C70 C69 C73 60.0(2) . . . . ?
Fe5 C70 C69 C74 -128.6(4) . . . . ?
Fe5 C72 C73 C69 -63.5(2) . . . . ?
Fe5 C72 C82 C84 175.0(3) . . . . ?
Fe5 C72 C82 C83 57.4(5) . . . . ?
Fe5 C72 C82 C85 -66.1(5) . . . . ?
Fe5 C73 C69 C70 -61.0(2) . . . . ?
Fe5 C73 C69 C74 126.2(3) . . . . ?
Fe5 C69 C74 C76 79.7(4) . . . . ?
Fe5 C69 C74 C77 -39.6(5) . . . . ?
Fe5 C69 C74 C75 -163.8(3) . . . . ?
Fe1 C5 C1 C2 -60.6(2) . . . . ?
Fe1 C5 C1 C6 119.4(3) . . . . ?
Fe1 C5 C4 C3 63.0(2) . . . . ?
Fe1 C5 C4 C14 -128.0(3) . . . . ?
Fe1 C1 C2 C3 -59.8(2) . . . . ?
Fe1 C1 C2 C10 136.1(4) . . . . ?
Fe1 C1 C6 C7 88.5(3) . . . . ?
Fe1 C1 C6 C8 -30.9(4) . . . . ?
Fe1 C1 C6 C9 -154.3(2) . . . . ?
Fe1 C3 C2 C1 62.7(2) . . . . ?
Fe1 C3 C2 C10 -130.7(3) . . . . ?
Fe1 C3 C4 C5 -63.4(2) . . . . ?
Fe1 C3 C4 C14 127.4(3) . . . . ?
Fe1 C2 C10 C11 61.9(4) . . . . ?
Fe1 C2 C10 C12 -58.7(4) . . . . ?
Fe1 C2 C10 C13 -175.1(3) . . . . ?
Fe1 C4 C14 C16 165.0(3) . . . . ?
Fe1 C4 C14 C17 46.7(5) . . . . ?
Fe1 C4 C14 C15 -74.9(4) . . . . ?
C53 C52 C56 Fe4 -61.8(2) . . . . ?
C53 C52 C56 C55 1.7(3) . . . . ?
C71 C70 C78 C80 37.5(4) . . . . ?
C71 C70 C78 C79 159.3(3) . . . . ?
C71 C70 C78 C81 -77.5(4) . . . . ?
C71 C70 C69 Fe5 -59.6(2) . . . . ?
C71 C70 C69 C73 0.4(4) . . . . ?
C71 C70 C69 C74 171.8(3) . . . . ?
C71 C72 C73 Fe5 60.5(2) . . . . ?
C71 C72 C73 C69 -3.0(4) . . . . ?
C71 C72 C82 C84 75.5(4) . . . . ?
C71 C72 C82 C83 -42.2(5) . . . . ?
C71 C72 C82 C85 -165.6(4) . . . . ?
C18 C19 C20 Fe2 61.2(2) . . . . ?
C18 C19 C20 C21 -2.8(3) . . . . ?
C18 C19 C27 C30 54.9(4) . . . . ?
C18 C19 C27 C28 -70.6(4) . . . . ?
C18 C19 C27 C29 169.2(3) . . . . ?
C19 C18 C22 Fe2 -62.1(2) . . . . ?
C19 C18 C22 C21 0.3(3) . . . . ?
C19 C18 C23 C24 36.7(5) . . . . ?
C19 C18 C23 C25 -85.9(4) . . . . ?
C19 C18 C23 C26 157.5(3) . . . . ?
C70 C71 C72 Fe5 64.4(2) . . . . ?
C70 C71 C72 C73 3.2(4) . . . . ?
C70 C71 C72 C82 -161.2(3) . . . . ?
C70 C69 C74 C76 -178.2(4) . . . . ?
C70 C69 C74 C77 62.5(5) . . . . ?
C70 C69 C74 C75 -61.7(5) . . . . ?
C22 C21 C31 C33 42.1(4) . . . . ?
C22 C21 C31 C32 166.6(3) . . . . ?
C22 C21 C31 C34 -75.7(4) . . . . ?
C22 C21 C20 Fe2 -61.4(2) . . . . ?
C22 C21 C20 C19 3.0(3) . . . . ?
C22 C18 C19 Fe2 61.0(2) . . . . ?
C22 C18 C19 C20 1.5(3) . . . . ?
C22 C18 C19 C27 -167.3(3) . . . . ?
C22 C18 C23 C24 -159.6(3) . . . . ?
C22 C18 C23 C25 77.8(4) . . . . ?
C22 C18 C23 C26 -38.7(4) . . . . ?
C57 C52 C56 Fe4 129.0(3) . . . . ?
C57 C52 C56 C55 -167.6(3) . . . . ?
C52 C53 C54 Fe4 62.1(2) . . . . ?
C52 C53 C54 C55 -1.0(3) . . . . ?
C52 C53 C61 C62 -35.0(5) . . . . ?
C52 C53 C61 C64 88.0(4) . . . . ?
C52 C53 C61 C63 -154.4(3) . . . . ?
C39 C35 C36 Fe3 61.4(2) . . . . ?
C39 C35 C36 C37 2.4(3) . . . . ?
C39 C35 C36 C44 -165.0(3) . . . . ?
C39 C35 C40 C43 -162.1(3) . . . . ?
C39 C35 C40 C41 74.4(4) . . . . ?
C39 C35 C40 C42 -40.8(4) . . . . ?
C72 C71 C70 Fe5 -64.0(2) . . . . ?
C72 C71 C70 C78 162.5(3) . . . . ?
C72 C71 C70 C69 -2.2(4) . . . . ?
C72 C73 C69 Fe5 62.6(2) . . . . ?
C72 C73 C69 C70 1.6(4) . . . . ?
C72 C73 C69 C74 -171.1(3) . . . . ?
C87 C88 C89 Fe6 63.5(2) . . . . ?
C87 C88 C89 C90 1.2(4) . . . . ?
C87 C88 C89 C99 -161.1(3) . . . . ?
C87 C86 C90 Fe6 -59.6(2) . . . . ?
C87 C86 C90 C89 1.9(4) . . . . ?
C56 C55 C54 Fe4 -62.1(2) . . . . ?
C56 C55 C54 C53 2.0(3) . . . . ?
C56 C55 C65 C68 39.5(4) . . . . ?
C56 C55 C65 C67 163.7(3) . . . . ?
C56 C55 C65 C66 -78.9(4) . . . . ?
C37 C36 C44 C46 2.2(4) . . . . ?
C37 C36 C44 C47 -112.8(3) . . . . ?
C37 C36 C44 C45 123.0(3) . . . . ?
C54 C53 C52 Fe4 -60.3(2) . . . . ?
C54 C53 C52 C57 167.0(3) . . . . ?
C54 C53 C52 C56 -0.4(3) . . . . ?
C54 C53 C61 C62 161.5(3) . . . . ?
C54 C53 C61 C64 -75.6(3) . . . . ?
C54 C53 C61 C63 42.1(4) . . . . ?
C54 C55 C56 Fe4 62.3(2) . . . . ?
C54 C55 C56 C52 -2.3(3) . . . . ?
C54 C55 C65 C68 -162.1(3) . . . . ?
C54 C55 C65 C67 -37.9(4) . . . . ?
C54 C55 C65 C66 79.5(4) . . . . ?
C5 C1 C2 Fe1 58.6(2) . . . . ?
C5 C1 C2 C3 -1.2(4) . . . . ?
C5 C1 C2 C10 -165.3(3) . . . . ?
C5 C1 C6 C7 5.0(4) . . . . ?
C5 C1 C6 C8 -114.4(4) . . . . ?
C5 C1 C6 C9 122.2(3) . . . . ?
C5 C4 C14 C16 -97.3(4) . . . . ?
C5 C4 C14 C17 144.4(4) . . . . ?
C5 C4 C14 C15 22.8(5) . . . . ?
C35 C39 C38 Fe3 -63.8(2) . . . . ?
C35 C39 C38 C37 -2.3(3) . . . . ?
C35 C39 C38 C48 158.8(3) . . . . ?
C35 C36 C44 C46 168.1(3) . . . . ?
C35 C36 C44 C47 53.1(5) . . . . ?
C35 C36 C44 C45 -71.1(4) . . . . ?
C73 C72 C82 C84 -86.2(4) . . . . ?
C73 C72 C82 C83 156.2(3) . . . . ?
C73 C72 C82 C85 32.7(5) . . . . ?
C73 C69 C74 C76 -7.7(5) . . . . ?
C73 C69 C74 C77 -127.1(4) . . . . ?
C73 C69 C74 C75 108.7(4) . . . . ?
C91 C86 C90 Fe6 131.1(3) . . . . ?
C91 C86 C90 C89 -167.5(3) . . . . ?
C31 C21 C22 Fe2 -135.9(3) . . . . ?
C31 C21 C22 C18 161.1(3) . . . . ?
C31 C21 C20 Fe2 135.7(3) . . . . ?
C31 C21 C20 C19 -159.9(3) . . . . ?
C23 C18 C19 Fe2 -133.9(3) . . . . ?
C23 C18 C19 C20 166.7(3) . . . . ?
C23 C18 C19 C27 -2.1(6) . . . . ?
C23 C18 C22 Fe2 130.1(3) . . . . ?
C23 C18 C22 C21 -167.5(3) . . . . ?
C95 C87 C88 Fe6 -128.4(3) . . . . ?
C95 C87 C88 C89 167.3(3) . . . . ?
C95 C87 C86 Fe6 134.2(4) . . . . ?
C95 C87 C86 C91 2.2(6) . . . . ?
C95 C87 C86 C90 -165.4(4) . . . . ?
C1 C5 C4 Fe1 -65.5(2) . . . . ?
C1 C5 C4 C3 -2.5(4) . . . . ?
C1 C5 C4 C14 166.5(3) . . . . ?
C1 C2 C10 C11 -48.1(5) . . . . ?
C1 C2 C10 C12 -168.7(4) . . . . ?
C1 C2 C10 C13 74.8(5) . . . . ?
C20 C21 C22 Fe2 61.1(2) . . . . ?
C20 C21 C22 C18 -2.0(3) . . . . ?
C20 C21 C31 C33 -158.3(3) . . . . ?
C20 C21 C31 C32 -33.8(4) . . . . ?
C20 C21 C31 C34 83.9(4) . . . . ?
C20 C19 C27 C30 -112.5(3) . . . . ?
C20 C19 C27 C28 122.0(3) . . . . ?
C20 C19 C27 C29 1.8(4) . . . . ?
C36 C37 C38 Fe3 64.9(2) . . . . ?
C36 C37 C38 C39 3.9(3) . . . . ?
C36 C37 C38 C48 -157.3(3) . . . . ?
C36 C35 C40 C43 34.5(5) . . . . ?
C36 C35 C40 C41 -89.0(4) . . . . ?
C36 C35 C40 C42 155.8(3) . . . . ?
C3 C2 C10 C11 149.5(3) . . . . ?
C3 C2 C10 C12 28.9(4) . . . . ?
C3 C2 C10 C13 -87.5(4) . . . . ?
C3 C4 C14 C16 69.5(5) . . . . ?
C3 C4 C14 C17 -48.8(5) . . . . ?
C3 C4 C14 C15 -170.4(4) . . . . ?
C61 C53 C52 Fe4 134.8(4) . . . . ?
C61 C53 C52 C57 2.1(6) . . . . ?
C61 C53 C52 C56 -165.3(3) . . . . ?
C61 C53 C54 Fe4 -130.0(3) . . . . ?
C61 C53 C54 C55 166.9(3) . . . . ?
C88 C87 C95 C98 -77.5(4) . . . . ?
C88 C87 C95 C96 159.7(3) . . . . ?
C88 C87 C95 C97 39.6(4) . . . . ?
C88 C87 C86 Fe6 -61.5(2) . . . . ?
C88 C87 C86 C91 166.5(3) . . . . ?
C88 C87 C86 C90 -1.1(4) . . . . ?
C88 C89 C99 C101 -157.9(3) . . . . ?
C88 C89 C99 C100 -33.3(5) . . . . ?
C88 C89 C99 C102 84.8(5) . . . . ?
C38 C39 C35 Fe3 63.8(2) . . . . ?
C38 C39 C35 C36 0.0(3) . . . . ?
C38 C39 C35 C40 -167.9(3) . . . . ?
C38 C37 C36 Fe3 -63.7(2) . . . . ?
C38 C37 C36 C35 -4.0(3) . . . . ?
C38 C37 C36 C44 165.1(3) . . . . ?
C78 C70 C69 Fe5 138.6(4) . . . . ?
C78 C70 C69 C73 -161.4(3) . . . . ?
C78 C70 C69 C74 10.0(6) . . . . ?
C2 C1 C6 C7 -175.0(3) . . . . ?
C2 C1 C6 C8 65.5(5) . . . . ?
C2 C1 C6 C9 -57.8(5) . . . . ?
C2 C3 C4 Fe1 65.1(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 C14 -167.5(3) . . . . ?
C86 C87 C95 C98 85.4(5) . . . . ?
C86 C87 C95 C96 -37.4(5) . . . . ?
C86 C87 C95 C97 -157.5(4) . . . . ?
C86 C87 C88 Fe6 64.3(2) . . . . ?
C86 C87 C88 C89 -0.1(4) . . . . ?
C86 C90 C89 Fe6 -62.4(2) . . . . ?
C86 C90 C89 C88 -1.9(4) . . . . ?
C86 C90 C89 C99 161.2(3) . . . . ?
C93 C91 C86 Fe6 -33.5(5) . . . . ?
C93 C91 C86 C87 68.7(5) . . . . ?
C93 C91 C86 C90 -125.1(4) . . . . ?
C27 C19 C20 Fe2 -128.4(3) . . . . ?
C27 C19 C20 C21 167.6(3) . . . . ?
C90 C89 C99 C101 42.9(5) . . . . ?
C90 C89 C99 C100 167.5(3) . . . . ?
C90 C89 C99 C102 -74.4(5) . . . . ?
C4 C5 C1 Fe1 62.9(2) . . . . ?
C4 C5 C1 C2 2.3(4) . . . . ?
C4 C5 C1 C6 -177.7(3) . . . . ?
C4 C3 C2 Fe1 -63.1(2) . . . . ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C4 C3 C2 C10 166.3(3) . . . . ?
C65 C55 C56 Fe4 -135.7(3) . . . . ?
C65 C55 C56 C52 159.7(3) . . . . ?
C65 C55 C54 Fe4 136.0(3) . . . . ?
C65 C55 C54 C53 -159.9(3) . . . . ?
C40 C35 C36 Fe3 -133.7(4) . . . . ?
C40 C35 C36 C37 167.2(3) . . . . ?
C40 C35 C36 C44 -0.1(6) . . . . ?
C69 C70 C78 C80 -162.5(3) . . . . ?
C69 C70 C78 C79 -40.8(5) . . . . ?
C69 C70 C78 C81 82.4(4) . . . . ?
C82 C72 C73 Fe5 -134.6(3) . . . . ?
C82 C72 C73 C69 161.9(3) . . . . ?
C58 C57 C52 Fe4 -39.4(5) . . . . ?
C58 C57 C52 C53 66.5(5) . . . . ?
C58 C57 C52 C56 -127.5(3) . . . . ?
C51 C48 C38 Fe3 60.1(5) . . . . ?
C51 C48 C38 C39 161.1(3) . . . . ?
C51 C48 C38 C37 -41.4(4) . . . . ?
C6 C1 C2 Fe1 -121.3(4) . . . . ?
C6 C1 C2 C3 178.8(3) . . . . ?
C6 C1 C2 C10 14.7(6) . . . . ?
C59 C57 C52 Fe4 -163.2(3) . . . . ?
C59 C57 C52 C53 -57.3(5) . . . . ?
C59 C57 C52 C56 108.7(4) . . . . ?
C92 C91 C86 Fe6 86.3(4) . . . . ?
C92 C91 C86 C87 -171.5(4) . . . . ?
C92 C91 C86 C90 -5.3(4) . . . . ?
C94 C91 C86 Fe6 -158.0(3) . . . . ?
C94 C91 C86 C87 -55.8(5) . . . . ?
C94 C91 C86 C90 110.5(4) . . . . ?
C50 C48 C38 Fe3 178.5(3) . . . . ?
C50 C48 C38 C39 -80.5(4) . . . . ?
C50 C48 C38 C37 76.9(4) . . . . ?
C49 C48 C38 Fe3 -63.8(5) . . . . ?
C49 C48 C38 C39 37.2(5) . . . . ?
C49 C48 C38 C37 -165.3(3) . . . . ?
C60 C57 C52 Fe4 80.6(4) . . . . ?
C60 C57 C52 C53 -173.6(3) . . . . ?
C60 C57 C52 C56 -7.6(4) . . . . ?

_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 3.045
_oxdiff_exptl_absorpt_empirical_full_min 0.461
####################################################################### 
# 
# 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_sean349_block
_database_code_depnum_ccdc_archive 'CCDC 2079758'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H105 Co3 Sb2, C7 H8'
_chemical_formula_sum            'C127 H113 Co3 Sb2'
_chemical_formula_weight         2059.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C127H113Co3Sb2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0588(2)
_cell_length_b                   19.7981(2)
_cell_length_c                   30.5084(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1760(10)
_cell_angle_gamma                90
_cell_volume                     9697.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17388
_cell_measurement_temperature    128.5(3)
_cell_measurement_theta_max      74.3650
_cell_measurement_theta_min      3.0730
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    8.690
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 4 -8 0.0264
1 10 12 0.0180
1 -1 20 0.0403
0 1 -20 0.0332
9 0 -11 0.0295
-8 5 10 0.0267
-8 -7 6 0.0342
-2 -10 -11 0.0263
-4 -9 12 0.0414
-10 0 8 0.0280
-3 11 -8 0.0068
8 1 -13 0.0219

_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.045
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
9.0982 3.7571 -8.0845 0.0293 0.1298 0.9911
0.9919 10.0580 12.1430 0.9096 0.4154 -0.0092
0.9529 -1.0863 19.6064 0.2079 0.8657 -0.4554
0.1555 1.4773 -19.6691 -0.1951 -0.8115 0.5509
8.8685 -0.4644 -10.7196 -0.3173 0.0661 0.9460
-8.0735 5.4591 9.5917 0.6553 -0.1342 -0.7434
-8.3986 -6.5319 6.3412 -0.2687 -0.1246 -0.9551
-1.5183 -10.2756 -11.4792 -0.9083 -0.4150 -0.0532
-4.3684 -8.9855 11.6309 -0.4216 0.3488 -0.8370
-9.6530 0.4001 7.8187 0.2787 -0.2272 -0.9331
-2.6532 11.3323 -7.7584 0.7471 -0.6154 0.2513
8.0308 1.4431 -12.7310 -0.1971 -0.0881 0.9764

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34451
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      128.5(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  27.00   1.00   20.00    --  -44.08  38.00 150.00   77
  2  ω   -116.00 -14.00   1.00   20.00    --  -44.08 -77.00-150.00  102
  3  ω     36.00  98.00   1.00   80.00    --  104.50 -45.00 -90.00   62
  4  ω     33.00 135.00   1.00   80.00    --  104.50 -77.00  90.00  102
  5  ω     38.00  98.00   1.00   80.00    --  104.50 -45.00  90.00   60
  6  ω     36.00  91.00   1.00   80.00    --  104.50 -45.00 -30.00   55
  7  ω     79.00 175.00   1.00   80.00    --  104.50  77.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134303000
_diffrn_orient_matrix_UB_12      0.0732681000
_diffrn_orient_matrix_UB_13      0.0153141000
_diffrn_orient_matrix_UB_21      0.0559437000
_diffrn_orient_matrix_UB_22      -0.0133436000
_diffrn_orient_matrix_UB_23      0.0406955000
_diffrn_orient_matrix_UB_31      0.0767788000
_diffrn_orient_matrix_UB_32      0.0225483000
_diffrn_orient_matrix_UB_33      -0.0257078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15212
_reflns_number_total             17148
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         17148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.034
_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+6.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C20(H20A,H20B), C114(H11A,H11B), C74(H74A,H74B), C34(H34A,
 H34B), C107(H10C,H10D), C13(H13A,H13B), C93(H93A,H93B), C67(H67A,H67B),
 C46(H46A,H46B), C27(H27A,H27B), C86(H86A,H86B), C60(H60A,H60B), C6(H6A,H6B),
 C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C70(H70), C69(H69), C55(H55), C12(H12), C106(H106), C26(H26), C19(H19),
 C71(H71), C73(H73), C99(H99), C80(H80), C104(H104), C36(H36), C22(H22),
 C105(H105), C62(H62), C49(H49), C102(H102), C48(H48), C52(H52), C76(H76),
 C56(H56), C72(H72), C66(H66), C57(H57), C88(H88), C95(H95), C50(H50),
 C126(H126), C125(H125), C109(H109), C15(H15), C113(H113), C79(H79), C120(H120),
  C30(H30), C59(H59), C97(H97), C123(H123), C96(H96), C33(H33), C29(H29),
 C11(H11), C92(H92), C89(H89), C32(H32), C124(H124), C31(H31), C127(H127),
 C23(H23), C58(H58), C119(H119), C103(H103), C8(H8), C116(H116), C37(H37),
 C51(H51), C98(H98), C78(H78), C25(H25), C118(H118), C40(H40), C65(H65),
 C112(H112), C39(H39), C63(H63), C24(H24), C18(H18), C64(H64), C77(H77),
 C110(H110), C9(H9), C90(H90), C111(H111), C117(H117), C38(H38), C10(H10),
 C91(H91), C17(H17), C16(H16)
2.c Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.69253(2) 0.18606(2) 0.62459(2) 0.01670(5) Uani 1 1 d . . . . .
Sb2 Sb 0.66353(2) 0.37294(2) 0.61324(2) 0.01987(5) Uani 1 1 d . . . . .
Co2 Co 0.61727(2) 0.27886(2) 0.65915(2) 0.01479(9) Uani 1 1 d . . . . .
Co3 Co 0.77442(2) 0.29058(2) 0.62749(2) 0.01535(9) Uani 1 1 d . . . . .
Co1 Co 0.64240(2) 0.26954(2) 0.57118(2) 0.01480(9) Uani 1 1 d . . . . .
C81 C 0.86926(15) 0.36460(14) 0.62742(9) 0.0187(5) Uani 1 1 d . . . . .
C45 C 0.49919(15) 0.24833(13) 0.67928(8) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.53536(15) 0.25657(14) 0.53049(8) 0.0173(5) Uani 1 1 d . . . . .
C44 C 0.55966(15) 0.22424(13) 0.71079(9) 0.0172(5) Uani 1 1 d . . . . .
C43 C 0.60148(15) 0.28212(14) 0.72888(9) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.66831(15) 0.22773(13) 0.51035(8) 0.0176(5) Uani 1 1 d . . . . .
C83 C 0.89530(15) 0.24915(14) 0.62677(9) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.59120(16) 0.20047(13) 0.52493(8) 0.0174(5) Uani 1 1 d . . . . .
C41 C 0.50351(15) 0.32040(13) 0.67750(9) 0.0173(5) Uani 1 1 d . . . . .
C115 C 0.88866(16) 0.40269(14) 0.74341(9) 0.0226(6) Uani 1 1 d . . . . .
C85 C 0.85622(15) 0.33916(14) 0.67105(9) 0.0192(5) Uani 1 1 d . . . . .
C68 C 0.63062(16) 0.12232(14) 0.75290(9) 0.0215(6) Uani 1 1 d . . . . .
C94 C 1.00300(16) 0.30829(16) 0.53996(9) 0.0228(6) Uani 1 1 d . . . . .
C100 C 0.91778(16) 0.17968(14) 0.61090(10) 0.0235(6) Uani 1 1 d . . . . .
H10A H 0.896744 0.175113 0.580313 0.028 Uiso 1 1 calc R U . . .
H10B H 0.887402 0.146391 0.628760 0.028 Uiso 1 1 calc R U . . .
C4 C 0.57712(16) 0.31778(13) 0.51910(8) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.75285(17) 0.16882(14) 0.45104(9) 0.0230(6) Uani 1 1 d . . . . .
C82 C 0.89288(14) 0.30910(14) 0.60041(9) 0.0187(5) Uani 1 1 d . . . . .
C20 C 0.72739(17) 0.34735(15) 0.49174(9) 0.0246(6) Uani 1 1 d . . . . .
H20A H 0.779862 0.321480 0.489373 0.030 Uiso 1 1 calc R U . . .
H20B H 0.736261 0.381836 0.514872 0.030 Uiso 1 1 calc R U . . .
C70 C 0.68759(19) 0.08655(15) 0.82329(10) 0.0277(6) Uani 1 1 d . . . . .
H70 H 0.682314 0.083094 0.854162 0.033 Uiso 1 1 calc R U . . .
C87 C 0.93856(17) 0.47712(15) 0.60596(10) 0.0263(6) Uani 1 1 d . . . . .
C84 C 0.87288(15) 0.26750(14) 0.67038(9) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.66008(15) 0.29961(14) 0.50644(8) 0.0182(5) Uani 1 1 d . . . . .
C54 C 0.53621(16) 0.45798(14) 0.74312(9) 0.0213(6) Uani 1 1 d . . . . .
C35 C 0.39420(16) 0.22188(14) 0.50199(10) 0.0228(6) Uani 1 1 d . . . . .
C114 C 0.82459(16) 0.37836(16) 0.70959(9) 0.0248(6) Uani 1 1 d . . . . .
H11A H 0.783750 0.349715 0.724817 0.030 Uiso 1 1 calc R U . . .
H11B H 0.794150 0.418323 0.698139 0.030 Uiso 1 1 calc R U . . .
C74 C 0.43323(15) 0.20449(14) 0.65765(9) 0.0188(5) Uani 1 1 d . . . . .
H74A H 0.460631 0.167598 0.641458 0.023 Uiso 1 1 calc R U . . .
H74B H 0.400952 0.231930 0.636151 0.023 Uiso 1 1 calc R U . . .
C101 C 1.00970(16) 0.16014(15) 0.61192(9) 0.0219(6) Uani 1 1 d . . . . .
C42 C 0.56778(15) 0.34177(14) 0.70816(9) 0.0194(5) Uani 1 1 d . . . . .
C108 C 0.93525(18) 0.22840(15) 0.74443(10) 0.0257(6) Uani 1 1 d . . . . .
C69 C 0.62376(17) 0.11479(14) 0.79778(10) 0.0248(6) Uani 1 1 d . . . . .
H69 H 0.574272 0.129255 0.811499 0.030 Uiso 1 1 calc R U . . .
C75 C 0.37377(15) 0.17398(14) 0.69052(9) 0.0199(5) Uani 1 1 d . . . . .
C21 C 0.71109(16) 0.38338(14) 0.44873(9) 0.0222(6) Uani 1 1 d . . . . .
C7 C 0.56993(17) 0.08076(14) 0.49281(9) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.44473(16) 0.24958(15) 0.54067(9) 0.0228(6) Uani 1 1 d . . . . .
H34A H 0.422353 0.294311 0.548886 0.027 Uiso 1 1 calc R U . . .
H34B H 0.438750 0.218998 0.566085 0.027 Uiso 1 1 calc R U . . .
C107 C 0.86779(17) 0.22064(16) 0.70910(10) 0.0257(6) Uani 1 1 d . . . . .
H10C H 0.869347 0.173606 0.698135 0.031 Uiso 1 1 calc R U . . .
H10D H 0.813078 0.227355 0.722834 0.031 Uiso 1 1 calc R U . . .
C55 C 0.51359(19) 0.44182(16) 0.78515(10) 0.0307(7) Uani 1 1 d . . . . .
H55 H 0.533008 0.400878 0.797982 0.037 Uiso 1 1 calc R U . . .
C13 C 0.74361(16) 0.18676(14) 0.49895(9) 0.0214(6) Uani 1 1 d . . . . .
H13A H 0.742373 0.144259 0.516028 0.026 Uiso 1 1 calc R U . . .
H13B H 0.793843 0.212083 0.508659 0.026 Uiso 1 1 calc R U . . .
C93 C 0.91213(16) 0.31396(16) 0.55219(9) 0.0245(6) Uani 1 1 d . . . . .
H93A H 0.890676 0.357773 0.541138 0.029 Uiso 1 1 calc R U . . .
H93B H 0.880759 0.277927 0.536564 0.029 Uiso 1 1 calc R U . . .
C61 C 0.61558(18) 0.26950(15) 0.81111(9) 0.0246(6) Uani 1 1 d . . . . .
C12 C 0.50305(19) 0.07925(16) 0.46331(10) 0.0283(6) Uani 1 1 d . . . . .
H12 H 0.456935 0.108452 0.467459 0.034 Uiso 1 1 calc R U . . .
C106 C 1.03147(17) 0.09691(15) 0.59605(10) 0.0265(6) Uani 1 1 d . . . . .
H106 H 0.989156 0.067046 0.585680 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6994(2) 0.34859(17) 0.40952(11) 0.0348(7) Uani 1 1 d . . . . .
H26 H 0.700969 0.300627 0.409421 0.042 Uiso 1 1 calc R U . . .
C67 C 0.55892(16) 0.15138(14) 0.72593(10) 0.0229(6) Uani 1 1 d . . . . .
H67A H 0.507865 0.145088 0.743115 0.027 Uiso 1 1 calc R U . . .
H67B H 0.552529 0.122951 0.699385 0.027 Uiso 1 1 calc R U . . .
C19 C 0.68599(19) 0.16522(15) 0.42175(10) 0.0281(6) Uani 1 1 d . . . . .
H19 H 0.631855 0.177157 0.431065 0.034 Uiso 1 1 calc R U . . .
C71 C 0.75935(18) 0.06335(15) 0.80319(10) 0.0283(6) Uani 1 1 d . . . . .
H71 H 0.803406 0.044149 0.820306 0.034 Uiso 1 1 calc R U . . .
C47 C 0.35776(16) 0.36942(13) 0.66670(9) 0.0211(6) Uani 1 1 d . . . . .
C73 C 0.70213(18) 0.09742(16) 0.73338(10) 0.0279(6) Uani 1 1 d . . . . .
H73 H 0.707260 0.100313 0.702475 0.033 Uiso 1 1 calc R U . . .
C99 C 1.03380(19) 0.24874(17) 0.52288(10) 0.0317(7) Uani 1 1 d . . . . .
H99 H 0.997771 0.211008 0.519258 0.038 Uiso 1 1 calc R U . . .
C80 C 0.34884(18) 0.10745(16) 0.68653(11) 0.0295(6) Uani 1 1 d . . . . .
H80 H 0.368257 0.081067 0.662819 0.035 Uiso 1 1 calc R U . . .
C104 C 1.17622(18) 0.11946(18) 0.61110(11) 0.0327(7) Uani 1 1 d . . . . .
H104 H 1.232878 0.105723 0.610696 0.039 Uiso 1 1 calc R U . . .
C36 C 0.33158(17) 0.17494(16) 0.50877(12) 0.0323(7) Uani 1 1 d . . . . .
H36 H 0.318349 0.162071 0.537808 0.039 Uiso 1 1 calc R U . . .
C46 C 0.44689(16) 0.36535(14) 0.65031(9) 0.0209(5) Uani 1 1 d . . . . .
H46A H 0.445385 0.348442 0.619767 0.025 Uiso 1 1 calc R U . . .
H46B H 0.470776 0.411445 0.649935 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7100(2) 0.45305(16) 0.44729(11) 0.0328(7) Uani 1 1 d . . . . .
H22 H 0.719018 0.477913 0.473603 0.039 Uiso 1 1 calc R U . . .
C28 C 0.47310(17) 0.40236(14) 0.48473(9) 0.0227(6) Uani 1 1 d . . . . .
C27 C 0.53939(17) 0.38807(14) 0.51988(9) 0.0227(6) Uani 1 1 d . . . . .
H27A H 0.584809 0.421436 0.516796 0.027 Uiso 1 1 calc R U . . .
H27B H 0.514542 0.395307 0.548933 0.027 Uiso 1 1 calc R U . . .
C105 C 1.11420(19) 0.07680(17) 0.59513(10) 0.0310(7) Uani 1 1 d . . . . .
H105 H 1.128335 0.033845 0.583573 0.037 Uiso 1 1 calc R U . . .
C62 C 0.52932(19) 0.26616(16) 0.81430(11) 0.0310(7) Uani 1 1 d . . . . .
H62 H 0.495083 0.274055 0.789052 0.037 Uiso 1 1 calc R U . . .
C49 C 0.25894(19) 0.39937(17) 0.72221(12) 0.0344(7) Uani 1 1 d . . . . .
H49 H 0.247978 0.416299 0.750653 0.041 Uiso 1 1 calc R U . . .
C86 C 0.85971(16) 0.43684(14) 0.61250(10) 0.0252(6) Uani 1 1 d . . . . .
H86A H 0.825754 0.460924 0.634254 0.030 Uiso 1 1 calc R U . . .
H86B H 0.827627 0.436803 0.584437 0.030 Uiso 1 1 calc R U . . .
C60 C 0.65916(16) 0.28184(15) 0.76815(9) 0.0231(6) Uani 1 1 d . . . . .
H60A H 0.688341 0.325833 0.769853 0.028 Uiso 1 1 calc R U . . .
H60B H 0.701749 0.246320 0.764211 0.028 Uiso 1 1 calc R U . . .
C6 C 0.56985(18) 0.12687(14) 0.53283(9) 0.0222(6) Uani 1 1 d . . . . .
H6A H 0.513925 0.124849 0.545833 0.027 Uiso 1 1 calc R U . . .
H6B H 0.610061 0.108585 0.554813 0.027 Uiso 1 1 calc R U . . .
C102 C 1.07233(17) 0.20221(16) 0.62763(11) 0.0288(6) Uani 1 1 d . . . . .
H102 H 1.058548 0.245604 0.638613 0.035 Uiso 1 1 calc R U . . .
C48 C 0.34074(17) 0.39426(16) 0.70826(10) 0.0278(6) Uani 1 1 d . . . . .
H48 H 0.385283 0.407821 0.727251 0.033 Uiso 1 1 calc R U . . .
C52 C 0.29137(17) 0.34940(15) 0.63962(10) 0.0264(6) Uani 1 1 d . . . . .
H52 H 0.301865 0.331879 0.611280 0.032 Uiso 1 1 calc R U . . .
C76 C 0.34426(19) 0.21149(17) 0.72526(11) 0.0330(7) Uani 1 1 d . . . . .
H76 H 0.360351 0.257437 0.728377 0.040 Uiso 1 1 calc R U . . .
C56 C 0.4630(2) 0.48427(18) 0.80907(11) 0.0382(8) Uani 1 1 d . . . . .
H56 H 0.447504 0.472080 0.837901 0.046 Uiso 1 1 calc R U . . .
C53 C 0.59433(17) 0.41393(15) 0.71705(10) 0.0250(6) Uani 1 1 d . . . . .
H53A H 0.603201 0.436192 0.688467 0.030 Uiso 1 1 calc R U . . .
H53B H 0.648855 0.412743 0.732777 0.030 Uiso 1 1 calc R U . . .
C72 C 0.76600(19) 0.06844(16) 0.75837(10) 0.0308(7) Uani 1 1 d . . . . .
H72 H 0.814426 0.052083 0.744496 0.037 Uiso 1 1 calc R U . . .
C66 C 0.6646(2) 0.25824(17) 0.84881(10) 0.0341(7) Uani 1 1 d . . . . .
H66 H 0.723519 0.260794 0.847331 0.041 Uiso 1 1 calc R U . . .
C57 C 0.4350(2) 0.54440(17) 0.79090(11) 0.0357(7) Uani 1 1 d . . . . .
H57 H 0.400739 0.573766 0.807308 0.043 Uiso 1 1 calc R U . . .
C88 C 1.01219(19) 0.46485(17) 0.62956(11) 0.0341(7) Uani 1 1 d . . . . .
H88 H 1.015027 0.428095 0.649546 0.041 Uiso 1 1 calc R U . . .
C95 C 1.05651(19) 0.36304(17) 0.54445(11) 0.0336(7) Uani 1 1 d . . . . .
H95 H 1.036501 0.404769 0.555425 0.040 Uiso 1 1 calc R U . . .
C50 C 0.19330(18) 0.37979(18) 0.69465(12) 0.0376(8) Uani 1 1 d . . . . .
H50 H 0.137452 0.383622 0.704034 0.045 Uiso 1 1 calc R U . . .
C126 C 0.6398(2) 0.50685(19) 0.97038(12) 0.0395(8) Uani 1 1 d . . . . .
H126 H 0.652453 0.536592 0.994024 0.047 Uiso 1 1 calc R U . . .
C125 C 0.5827(2) 0.4549(2) 0.97566(12) 0.0395(8) Uani 1 1 d . . . . .
H125 H 0.556239 0.448711 1.002948 0.047 Uiso 1 1 calc R U . . .
C109 C 0.9205(2) 0.20351(17) 0.78606(11) 0.0347(7) Uani 1 1 d . . . . .
H109 H 0.868771 0.182428 0.791855 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8315(2) 0.15192(19) 0.43638(12) 0.0377(8) Uani 1 1 d . . . . .
H15 H 0.878107 0.154929 0.455978 0.045 Uiso 1 1 calc R U . . .
C113 C 1.01132(19) 0.25874(19) 0.73694(12) 0.0364(7) Uani 1 1 d . . . . .
H113 H 1.022745 0.276054 0.708649 0.044 Uiso 1 1 calc R U . . .
C79 C 0.2959(2) 0.07863(19) 0.71659(13) 0.0427(8) Uani 1 1 d . . . . .
H79 H 0.279206 0.032854 0.713257 0.051 Uiso 1 1 calc R U . . .
C120 C 0.94525(19) 0.45325(16) 0.73321(11) 0.0319(7) Uani 1 1 d . . . . .
H120 H 0.943090 0.473419 0.704958 0.038 Uiso 1 1 calc R U . . .
C30 C 0.32807(19) 0.41872(19) 0.46450(12) 0.0385(8) Uani 1 1 d . . . . .
H30 H 0.271353 0.420384 0.472687 0.046 Uiso 1 1 calc R U . . .
C59 C 0.50742(18) 0.51855(16) 0.72522(10) 0.0283(6) Uani 1 1 d . . . . .
H59 H 0.522450 0.530761 0.696329 0.034 Uiso 1 1 calc R U . . .
C97 C 1.16956(19) 0.2975(2) 0.51613(11) 0.0378(8) Uani 1 1 d . . . . .
H97 H 1.226268 0.293865 0.508179 0.045 Uiso 1 1 calc R U . . .
C123 C 0.60289(19) 0.42142(17) 0.90124(11) 0.0324(7) Uani 1 1 d . . . . .
H123 H 0.589633 0.392049 0.877481 0.039 Uiso 1 1 calc R U . . .
C96 C 1.1397(2) 0.3567(2) 0.53283(12) 0.0398(8) Uani 1 1 d . . . . .
H96 H 1.176176 0.394087 0.536575 0.048 Uiso 1 1 calc R U . . .
C33 C 0.49266(19) 0.41120(19) 0.44132(11) 0.0357(7) Uani 1 1 d . . . . .
H33 H 0.549151 0.408408 0.432835 0.043 Uiso 1 1 calc R U . . .
C29 C 0.38977(19) 0.40693(18) 0.49605(11) 0.0331(7) Uani 1 1 d . . . . .
H29 H 0.374928 0.401887 0.525859 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5029(2) 0.03544(18) 0.42779(11) 0.0421(8) Uani 1 1 d . . . . .
H11 H 0.456446 0.034401 0.408029 0.051 Uiso 1 1 calc R U . . .
C92 C 0.9378(2) 0.52978(17) 0.57598(12) 0.0368(7) Uani 1 1 d . . . . .
H92 H 0.888725 0.538384 0.559000 0.044 Uiso 1 1 calc R U . . .
C89 C 1.0817(2) 0.5059(2) 0.62418(14) 0.0443(9) Uani 1 1 d . . . . .
H89 H 1.131230 0.497369 0.640840 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4309(2) 0.4242(2) 0.40964(12) 0.0450(9) Uani 1 1 d . . . . .
H32 H 0.445445 0.430391 0.379891 0.054 Uiso 1 1 calc R U . . .
C124 C 0.56468(19) 0.41233(18) 0.94078(11) 0.0363(7) Uani 1 1 d . . . . .
H124 H 0.525778 0.376644 0.944139 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3487(2) 0.42800(19) 0.42149(12) 0.0392(8) Uani 1 1 d . . . . .
H31 H 0.306546 0.437008 0.399995 0.047 Uiso 1 1 calc R U . . .
C127 C 0.6778(2) 0.51497(17) 0.93071(11) 0.0352(7) Uani 1 1 d . . . . .
H127 H 0.717034 0.550451 0.927408 0.042 Uiso 1 1 calc R U . . .
C122 C 0.66049(19) 0.47280(16) 0.89549(11) 0.0312(7) Uani 1 1 d . . . . .
C23 C 0.6962(2) 0.48754(18) 0.40826(12) 0.0420(8) Uani 1 1 d . . . . .
H23 H 0.695690 0.535517 0.408057 0.050 Uiso 1 1 calc R U . . .
C58 C 0.45688(19) 0.56141(17) 0.74918(11) 0.0338(7) Uani 1 1 d . . . . .
H58 H 0.437528 0.602536 0.736563 0.041 Uiso 1 1 calc R U . . .
C119 C 1.0047(2) 0.47457(18) 0.76371(13) 0.0410(8) Uani 1 1 d . . . . .
H119 H 1.044076 0.508101 0.755989 0.049 Uiso 1 1 calc R U . . .
C103 C 1.15531(18) 0.18176(18) 0.62754(12) 0.0344(7) Uani 1 1 d . . . . .
H103 H 1.197560 0.210890 0.638847 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6359(2) 0.03701(16) 0.48620(12) 0.0342(7) Uani 1 1 d . . . . .
H8 H 0.681313 0.036102 0.506622 0.041 Uiso 1 1 calc R U . . .
C116 C 0.8907(2) 0.37658(17) 0.78535(11) 0.0361(7) Uani 1 1 d . . . . .
H116 H 0.851388 0.343131 0.793300 0.043 Uiso 1 1 calc R U . . .
C37 C 0.28766(18) 0.14636(17) 0.47319(14) 0.0419(9) Uani 1 1 d . . . . .
H37 H 0.245370 0.113901 0.478270 0.050 Uiso 1 1 calc R U . . .
C51 C 0.20986(18) 0.35486(17) 0.65374(12) 0.0350(7) Uani 1 1 d . . . . .
H51 H 0.165165 0.341192 0.634879 0.042 Uiso 1 1 calc R U . . .
C98 C 1.1164(2) 0.24329(19) 0.51098(12) 0.0385(8) Uani 1 1 d . . . . .
H98 H 1.136435 0.202061 0.499254 0.046 Uiso 1 1 calc R U . . .
C78 C 0.2677(2) 0.1158(2) 0.75107(13) 0.0474(9) Uani 1 1 d . . . . .
H78 H 0.231876 0.095857 0.771823 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6853(2) 0.38320(19) 0.37048(11) 0.0420(8) Uani 1 1 d . . . . .
H25 H 0.677086 0.358726 0.343963 0.050 Uiso 1 1 calc R U . . .
C118 C 1.0067(2) 0.44721(19) 0.80519(12) 0.0422(8) Uani 1 1 d . . . . .
H118 H 1.047411 0.461839 0.826145 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4103(2) 0.24064(16) 0.45909(11) 0.0320(7) Uani 1 1 d . . . . .
H40 H 0.452302 0.273236 0.453725 0.038 Uiso 1 1 calc R U . . .
C65 C 0.6277(3) 0.24340(19) 0.88832(11) 0.0455(9) Uani 1 1 d . . . . .
H65 H 0.661517 0.235587 0.913732 0.055 Uiso 1 1 calc R U . . .
C112 C 1.0712(2) 0.2642(2) 0.77034(13) 0.0452(9) Uani 1 1 d . . . . .
H112 H 1.123193 0.285053 0.764710 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3662(2) 0.21265(19) 0.42392(13) 0.0445(9) Uani 1 1 d . . . . .
H39 H 0.377821 0.226343 0.394838 0.053 Uiso 1 1 calc R U . . .
C63 C 0.4928(2) 0.25135(19) 0.85417(12) 0.0440(9) Uani 1 1 d . . . . .
H63 H 0.433893 0.249112 0.856041 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6832(2) 0.45249(19) 0.36991(12) 0.0403(8) Uani 1 1 d . . . . .
H24 H 0.672750 0.475992 0.343208 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6975(2) 0.14437(18) 0.37900(11) 0.0391(8) Uani 1 1 d . . . . .
H18 H 0.651204 0.141983 0.359149 0.047 Uiso 1 1 calc R U . . .
C64 C 0.5422(3) 0.2399(2) 0.89093(12) 0.0490(10) Uani 1 1 d . . . . .
H64 H 0.517270 0.229626 0.918103 0.059 Uiso 1 1 calc R U . . .
C77 C 0.2915(2) 0.1829(2) 0.75554(13) 0.0462(9) Uani 1 1 d . . . . .
H77 H 0.271838 0.209063 0.779260 0.055 Uiso 1 1 calc R U . . .
C121 C 0.7028(3) 0.4822(2) 0.85273(13) 0.0535(10) Uani 1 1 d . . . . .
H12A H 0.705427 0.438866 0.837339 0.080 Uiso 1 1 calc R U . . .
H12B H 0.759389 0.499289 0.858112 0.080 Uiso 1 1 calc R U . . .
H12C H 0.671346 0.514747 0.834707 0.080 Uiso 1 1 calc R U . . .
C110 C 0.9807(3) 0.20898(19) 0.81955(12) 0.0466(9) Uani 1 1 d . . . . .
H110 H 0.969801 0.191636 0.847901 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6361(3) -0.00551(17) 0.45000(14) 0.0472(10) Uani 1 1 d . . . . .
H9 H 0.682443 -0.034171 0.445203 0.057 Uiso 1 1 calc R U . . .
C90 C 1.0790(2) 0.5587(2) 0.59476(15) 0.0501(10) Uani 1 1 d . . . . .
H90 H 1.126105 0.587106 0.591408 0.060 Uiso 1 1 calc R U . . .
C111 C 1.0555(3) 0.2395(2) 0.81143(13) 0.0481(10) Uani 1 1 d . . . . .
H111 H 1.096427 0.243526 0.834211 0.058 Uiso 1 1 calc R U . . .
C117 C 0.9498(3) 0.3987(2) 0.81616(12) 0.0465(9) Uani 1 1 d . . . . .
H117 H 0.950633 0.380189 0.844891 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3053(2) 0.16488(19) 0.43126(14) 0.0464(9) Uani 1 1 d . . . . .
H38 H 0.275794 0.144986 0.407237 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5693(3) -0.00618(18) 0.42109(12) 0.0507(10) Uani 1 1 d . . . . .
H10 H 0.569308 -0.035575 0.396476 0.061 Uiso 1 1 calc R U . . .
C91 C 1.0073(2) 0.5701(2) 0.57029(14) 0.0493(10) Uani 1 1 d . . . . .
H91 H 1.005511 0.605694 0.549421 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7765(3) 0.1269(2) 0.36500(13) 0.0536(10) Uani 1 1 d . . . . .
H17 H 0.784332 0.112347 0.335703 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8430(3) 0.1308(2) 0.39387(14) 0.0542(11) Uani 1 1 d . . . . .
H16 H 0.897186 0.119024 0.384523 0.065 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 Co2 2.4495(4) . ?
Sb1 Co3 2.4523(4) . ?
Sb1 Co1 2.4455(4) . ?
Sb2 Co2 2.4547(4) . ?
Sb2 Co3 2.4469(4) . ?
Sb2 Co1 2.4362(4) . ?
Co2 Co3 2.7304(5) . ?
Co2 Co1 2.7284(6) . ?
Co2 C45 2.094(2) . ?
Co2 C44 2.137(3) . ?
Co2 C43 2.148(3) . ?
Co2 C41 2.090(2) . ?
Co2 C42 2.114(3) . ?
Co3 Co1 2.7331(5) . ?
Co3 C81 2.114(3) . ?
Co3 C83 2.108(2) . ?
Co3 C85 2.085(3) . ?
Co3 C82 2.121(2) . ?
Co3 C84 2.082(3) . ?
Co1 C5 2.115(2) . ?
Co1 C2 2.082(3) . ?
Co1 C1 2.119(3) . ?
Co1 C4 2.114(3) . ?
Co1 C3 2.088(3) . ?
C81 C85 1.442(4) . ?
C81 C82 1.429(4) . ?
C81 C86 1.508(4) . ?
C45 C44 1.434(4) . ?
C45 C41 1.430(4) . ?
C45 C74 1.511(3) . ?
C5 C1 1.440(4) . ?
C5 C4 1.431(4) . ?
C5 C34 1.501(4) . ?
C44 C43 1.433(4) . ?
C44 C67 1.515(4) . ?
C43 C42 1.440(4) . ?
C43 C60 1.499(4) . ?
C2 C1 1.430(4) . ?
C2 C3 1.434(4) . ?
C2 C13 1.503(4) . ?
C83 C100 1.504(4) . ?
C83 C82 1.434(4) . ?
C83 C84 1.432(4) . ?
C1 C6 1.517(4) . ?
C41 C42 1.442(4) . ?
C41 C46 1.509(4) . ?
C115 C114 1.520(4) . ?
C115 C120 1.392(4) . ?
C115 C116 1.380(4) . ?
C85 C84 1.444(4) . ?
C85 C114 1.506(4) . ?
C68 C69 1.384(4) . ?
C68 C67 1.515(4) . ?
C68 C73 1.394(4) . ?
C94 C93 1.518(4) . ?
C94 C99 1.384(4) . ?
C94 C95 1.388(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.526(4) . ?
C4 C3 1.440(4) . ?
C4 C27 1.518(4) . ?
C14 C13 1.514(4) . ?
C14 C19 1.385(4) . ?
C14 C15 1.390(4) . ?
C82 C93 1.512(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C3 1.511(4) . ?
C20 C21 1.512(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.392(4) . ?
C70 C71 1.394(4) . ?
C87 C86 1.513(4) . ?
C87 C88 1.393(4) . ?
C87 C92 1.387(5) . ?
C84 C107 1.506(4) . ?
C54 C55 1.378(4) . ?
C54 C53 1.515(4) . ?
C54 C59 1.393(4) . ?
C35 C34 1.521(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.390(5) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.524(4) . ?
C101 C106 1.390(4) . ?
C101 C102 1.384(4) . ?
C42 C53 1.514(4) . ?
C108 C107 1.520(4) . ?
C108 C109 1.387(4) . ?
C108 C113 1.384(5) . ?
C69 H69 0.9500 . ?
C75 C80 1.381(4) . ?
C75 C76 1.386(4) . ?
C21 C26 1.390(4) . ?
C21 C22 1.380(4) . ?
C7 C12 1.387(4) . ?
C7 C6 1.525(4) . ?
C7 C8 1.386(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C55 H55 0.9500 . ?
C55 C56 1.387(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C61 C62 1.392(4) . ?
C61 C60 1.518(4) . ?
C61 C66 1.398(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(5) . ?
C106 H106 0.9500 . ?
C106 C105 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(4) . ?
C47 C46 1.528(4) . ?
C47 C48 1.392(4) . ?
C47 C52 1.393(4) . ?
C73 H73 0.9500 . ?
C73 C72 1.389(4) . ?
C99 H99 0.9500 . ?
C99 C98 1.387(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.386(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.386(5) . ?
C104 C103 1.376(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C28 C27 1.522(4) . ?
C28 C33 1.379(4) . ?
C28 C29 1.392(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C105 H105 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.392(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(4) . ?
C49 C50 1.390(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C102 H102 0.9500 . ?
C102 C103 1.393(4) . ?
C48 H48 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.390(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C72 H72 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.385(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.369(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.393(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.394(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(5) . ?
C126 H126 0.9500 . ?
C126 C125 1.389(5) . ?
C126 C127 1.377(5) . ?
C125 H125 0.9500 . ?
C125 C124 1.384(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C113 H113 0.9500 . ?
C113 C112 1.391(5) . ?
C79 H79 0.9500 . ?
C79 C78 1.369(6) . ?
C120 H120 0.9500 . ?
C120 C119 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(4) . ?
C30 C31 1.372(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.392(4) . ?
C97 H97 0.9500 . ?
C97 C96 1.368(5) . ?
C97 C98 1.379(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.377(5) . ?
C123 C122 1.388(5) . ?
C96 H96 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.395(5) . ?
C29 H29 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.366(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.385(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.379(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(5) . ?
C124 H124 0.9500 . ?
C31 H31 0.9500 . ?
C127 H127 0.9500 . ?
C127 C122 1.384(5) . ?
C122 C121 1.495(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(5) . ?
C58 H58 0.9500 . ?
C119 H119 0.9500 . ?
C119 C118 1.376(5) . ?
C103 H103 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.392(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(6) . ?
C51 H51 0.9500 . ?
C98 H98 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(5) . ?
C118 H118 0.9500 . ?
C118 C117 1.372(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.379(6) . ?
C112 H112 0.9500 . ?
C112 C111 1.374(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.382(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(6) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.391(6) . ?
C64 H64 0.9500 . ?
C77 H77 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C110 H110 0.9500 . ?
C110 C111 1.372(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.377(6) . ?
C111 H111 0.9500 . ?
C117 H117 0.9500 . ?
C38 H38 0.9500 . ?
C10 H10 0.9500 . ?
C91 H91 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.373(6) . ?
C16 H16 0.9500 . ?

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
Co2 Sb1 Co3 67.700(14) . . ?
Co1 Sb1 Co2 67.748(14) . . ?
Co1 Sb1 Co3 67.839(14) . . ?
Co3 Sb2 Co2 67.704(14) . . ?
Co1 Sb2 Co2 67.814(14) . . ?
Co1 Sb2 Co3 68.072(14) . . ?
Sb1 Co2 Sb2 99.543(15) . . ?
Sb1 Co2 Co3 56.198(12) . . ?
Sb1 Co2 Co1 56.057(12) . . ?
Sb2 Co2 Co3 56.013(12) . . ?
Sb2 Co2 Co1 55.771(13) . . ?
Co1 Co2 Co3 60.090(14) . . ?
C45 Co2 Sb1 111.56(7) . . ?
C45 Co2 Sb2 132.28(7) . . ?
C45 Co2 Co3 167.75(8) . . ?
C45 Co2 Co1 114.96(7) . . ?
C45 Co2 C44 39.60(10) . . ?
C45 Co2 C43 65.94(10) . . ?
C45 Co2 C42 66.84(10) . . ?
C44 Co2 Sb1 99.36(7) . . ?
C44 Co2 Sb2 160.95(7) . . ?
C44 Co2 Co3 136.14(7) . . ?
C44 Co2 Co1 139.99(7) . . ?
C44 Co2 C43 39.07(10) . . ?
C43 Co2 Sb1 121.20(7) . . ?
C43 Co2 Sb2 125.83(8) . . ?
C43 Co2 Co3 118.45(7) . . ?
C43 Co2 Co1 177.23(7) . . ?
C41 Co2 Sb1 148.43(7) . . ?
C41 Co2 Sb2 97.51(7) . . ?
C41 Co2 Co3 151.71(7) . . ?
C41 Co2 Co1 115.96(7) . . ?
C41 Co2 C45 39.95(10) . . ?
C41 Co2 C44 66.90(10) . . ?
C41 Co2 C43 66.51(10) . . ?
C41 Co2 C42 40.12(10) . . ?
C42 Co2 Sb1 160.47(8) . . ?
C42 Co2 Sb2 94.54(8) . . ?
C42 Co2 Co3 124.33(7) . . ?
C42 Co2 Co1 143.23(8) . . ?
C42 Co2 C44 66.54(10) . . ?
C42 Co2 C43 39.48(11) . . ?
Sb1 Co3 Co2 56.101(12) . . ?
Sb1 Co3 Co1 55.963(12) . . ?
Sb2 Co3 Sb1 99.680(14) . . ?
Sb2 Co3 Co2 56.283(12) . . ?
Sb2 Co3 Co1 55.777(12) . . ?
Co2 Co3 Co1 59.917(14) . . ?
C81 Co3 Sb1 166.14(7) . . ?
C81 Co3 Sb2 93.41(7) . . ?
C81 Co3 Co2 136.93(7) . . ?
C81 Co3 Co1 130.90(8) . . ?
C81 Co3 C82 39.45(10) . . ?
C83 Co3 Sb1 99.47(8) . . ?
C83 Co3 Sb2 157.59(8) . . ?
C83 Co3 Co2 145.96(8) . . ?
C83 Co3 Co1 129.55(8) . . ?
C83 Co3 C81 66.80(10) . . ?
C83 Co3 C82 39.63(11) . . ?
C85 Co3 Sb1 137.97(8) . . ?
C85 Co3 Sb2 104.63(8) . . ?
C85 Co3 Co2 112.87(7) . . ?
C85 Co3 Co1 160.32(8) . . ?
C85 Co3 C81 40.18(11) . . ?
C85 Co3 C83 67.53(10) . . ?
C85 Co3 C82 67.05(10) . . ?
C82 Co3 Sb1 128.04(8) . . ?
C82 Co3 Sb2 118.08(8) . . ?
C82 Co3 Co2 174.35(8) . . ?
C82 Co3 Co1 118.15(8) . . ?
C84 Co3 Sb1 103.73(8) . . ?
C84 Co3 Sb2 142.97(8) . . ?
C84 Co3 Co2 117.03(8) . . ?
C84 Co3 Co1 158.55(8) . . ?
C84 Co3 C81 67.35(10) . . ?
C84 Co3 C83 39.97(11) . . ?
C84 Co3 C85 40.55(11) . . ?
C84 Co3 C82 66.87(10) . . ?
Sb1 Co1 Co2 56.195(13) . . ?
Sb1 Co1 Co3 56.198(12) . . ?
Sb2 Co1 Sb1 100.168(15) . . ?
Sb2 Co1 Co2 56.416(13) . . ?
Sb2 Co1 Co3 56.151(12) . . ?
Co2 Co1 Co3 59.992(14) . . ?
C5 Co1 Sb1 124.15(8) . . ?
C5 Co1 Sb2 120.93(7) . . ?
C5 Co1 Co2 116.79(7) . . ?
C5 Co1 Co3 176.33(7) . . ?
C5 Co1 C1 39.76(10) . . ?
C2 Co1 Sb1 104.84(7) . . ?
C2 Co1 Sb2 140.85(8) . . ?
C2 Co1 Co2 160.06(8) . . ?
C2 Co1 Co3 117.02(7) . . ?
C2 Co1 C5 66.63(10) . . ?
C2 Co1 C1 39.79(10) . . ?
C2 Co1 C4 67.34(10) . . ?
C2 Co1 C3 40.23(11) . . ?
C1 Co1 Sb1 97.20(7) . . ?
C1 Co1 Sb2 160.24(7) . . ?
C1 Co1 Co2 129.46(7) . . ?
C1 Co1 Co3 143.35(7) . . ?
C4 Co1 Sb1 163.27(7) . . ?
C4 Co1 Sb2 94.47(7) . . ?
C4 Co1 Co2 128.89(7) . . ?
C4 Co1 Co3 140.35(7) . . ?
C4 Co1 C5 39.57(10) . . ?
C4 Co1 C1 67.13(10) . . ?
C3 Co1 Sb1 140.69(8) . . ?
C3 Co1 Sb2 103.80(8) . . ?
C3 Co1 Co2 159.55(8) . . ?
C3 Co1 Co3 115.62(7) . . ?
C3 Co1 C5 66.67(10) . . ?
C3 Co1 C1 67.20(10) . . ?
C3 Co1 C4 40.09(10) . . ?
C85 C81 Co3 68.82(14) . . ?
C85 C81 C86 126.4(2) . . ?
C82 C81 Co3 70.57(15) . . ?
C82 C81 C85 108.0(2) . . ?
C82 C81 C86 125.6(3) . . ?
C86 C81 Co3 126.09(17) . . ?
C44 C45 Co2 71.81(14) . . ?
C44 C45 C74 124.1(2) . . ?
C41 C45 Co2 69.87(14) . . ?
C41 C45 C44 108.9(2) . . ?
C41 C45 C74 126.2(2) . . ?
C74 C45 Co2 131.97(18) . . ?
C1 C5 Co1 70.25(14) . . ?
C1 C5 C34 124.2(2) . . ?
C4 C5 Co1 70.16(14) . . ?
C4 C5 C1 109.2(2) . . ?
C4 C5 C34 126.1(2) . . ?
C34 C5 Co1 132.03(19) . . ?
C45 C44 Co2 68.59(14) . . ?
C45 C44 C67 120.8(2) . . ?
C43 C44 Co2 70.89(15) . . ?
C43 C44 C45 107.3(2) . . ?
C43 C44 C67 130.6(2) . . ?
C67 C44 Co2 135.48(19) . . ?
C44 C43 Co2 70.04(15) . . ?
C44 C43 C42 108.5(2) . . ?
C44 C43 C60 125.6(2) . . ?
C42 C43 Co2 68.96(15) . . ?
C42 C43 C60 125.1(2) . . ?
C60 C43 Co2 135.04(18) . . ?
C1 C2 Co1 71.49(15) . . ?
C1 C2 C3 108.8(2) . . ?
C1 C2 C13 125.1(2) . . ?
C3 C2 Co1 70.10(15) . . ?
C3 C2 C13 126.1(2) . . ?
C13 C2 Co1 126.68(18) . . ?
C100 C83 Co3 125.89(18) . . ?
C82 C83 Co3 70.70(14) . . ?
C82 C83 C100 125.5(3) . . ?
C84 C83 Co3 69.05(14) . . ?
C84 C83 C100 126.7(3) . . ?
C84 C83 C82 107.9(2) . . ?
C5 C1 Co1 69.99(14) . . ?
C5 C1 C6 125.4(2) . . ?
C2 C1 Co1 68.72(14) . . ?
C2 C1 C5 106.9(2) . . ?
C2 C1 C6 127.7(2) . . ?
C6 C1 Co1 126.87(19) . . ?
C45 C41 Co2 70.18(14) . . ?
C45 C41 C42 107.6(2) . . ?
C45 C41 C46 125.5(2) . . ?
C42 C41 Co2 70.82(14) . . ?
C42 C41 C46 126.8(2) . . ?
C46 C41 Co2 127.22(18) . . ?
C120 C115 C114 120.8(3) . . ?
C116 C115 C114 120.9(3) . . ?
C116 C115 C120 118.3(3) . . ?
C81 C85 Co3 70.99(15) . . ?
C81 C85 C84 107.4(2) . . ?
C81 C85 C114 126.7(3) . . ?
C84 C85 Co3 69.64(15) . . ?
C84 C85 C114 125.7(3) . . ?
C114 C85 Co3 121.15(17) . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 C73 117.9(3) . . ?
C73 C68 C67 121.7(3) . . ?
C99 C94 C93 120.5(3) . . ?
C99 C94 C95 118.5(3) . . ?
C95 C94 C93 121.0(3) . . ?
C83 C100 H10A 107.9 . . ?
C83 C100 H10B 107.9 . . ?
C83 C100 C101 117.6(2) . . ?
H10A C100 H10B 107.2 . . ?
C101 C100 H10A 107.9 . . ?
C101 C100 H10B 107.9 . . ?
C5 C4 Co1 70.27(14) . . ?
C5 C4 C3 107.1(2) . . ?
C5 C4 C27 125.7(2) . . ?
C3 C4 Co1 68.99(14) . . ?
C3 C4 C27 127.2(2) . . ?
C27 C4 Co1 126.47(19) . . ?
C19 C14 C13 123.0(3) . . ?
C19 C14 C15 118.5(3) . . ?
C15 C14 C13 118.4(3) . . ?
C81 C82 Co3 69.98(14) . . ?
C81 C82 C83 108.5(2) . . ?
C81 C82 C93 125.0(3) . . ?
C83 C82 Co3 69.67(14) . . ?
C83 C82 C93 126.5(3) . . ?
C93 C82 Co3 126.34(17) . . ?
H20A C20 H20B 107.4 . . ?
C3 C20 H20A 108.3 . . ?
C3 C20 H20B 108.3 . . ?
C3 C20 C21 116.1(2) . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.5(3) . . ?
C71 C70 H70 120.2 . . ?
C88 C87 C86 122.9(3) . . ?
C92 C87 C86 119.2(3) . . ?
C92 C87 C88 117.9(3) . . ?
C83 C84 Co3 70.98(15) . . ?
C83 C84 C85 108.2(2) . . ?
C83 C84 C107 126.2(3) . . ?
C85 C84 Co3 69.81(14) . . ?
C85 C84 C107 125.5(3) . . ?
C107 C84 Co3 125.13(18) . . ?
C2 C3 Co1 69.67(15) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 C20 125.5(2) . . ?
C4 C3 Co1 70.92(15) . . ?
C4 C3 C20 126.5(2) . . ?
C20 C3 Co1 124.83(19) . . ?
C55 C54 C53 122.2(3) . . ?
C55 C54 C59 118.2(3) . . ?
C59 C54 C53 119.5(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 C40 118.0(3) . . ?
C40 C35 C34 121.8(2) . . ?
C115 C114 H11A 108.0 . . ?
C115 C114 H11B 108.0 . . ?
C85 C114 C115 117.3(2) . . ?
C85 C114 H11A 108.0 . . ?
C85 C114 H11B 108.0 . . ?
H11A C114 H11B 107.2 . . ?
C45 C74 H74A 109.1 . . ?
C45 C74 H74B 109.1 . . ?
C45 C74 C75 112.6(2) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C106 C101 C100 118.1(2) . . ?
C102 C101 C100 123.4(3) . . ?
C102 C101 C106 118.5(3) . . ?
C43 C42 Co2 71.56(15) . . ?
C43 C42 C41 107.5(2) . . ?
C43 C42 C53 126.4(2) . . ?
C41 C42 Co2 69.06(14) . . ?
C41 C42 C53 126.0(2) . . ?
C53 C42 Co2 125.04(18) . . ?
C109 C108 C107 118.7(3) . . ?
C113 C108 C107 123.0(3) . . ?
C113 C108 C109 118.2(3) . . ?
C68 C69 C70 121.6(3) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C80 C75 C74 120.3(3) . . ?
C80 C75 C76 118.4(3) . . ?
C76 C75 C74 121.3(3) . . ?
C26 C21 C20 122.1(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 C26 117.8(3) . . ?
C12 C7 C6 121.3(3) . . ?
C8 C7 C12 118.4(3) . . ?
C8 C7 C6 120.3(3) . . ?
C5 C34 C35 112.1(2) . . ?
C5 C34 H34A 109.2 . . ?
C5 C34 H34B 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C84 C107 C108 116.4(2) . . ?
C84 C107 H10C 108.2 . . ?
C84 C107 H10D 108.2 . . ?
C108 C107 H10C 108.2 . . ?
C108 C107 H10D 108.2 . . ?
H10C C107 H10D 107.3 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C2 C13 C14 116.4(2) . . ?
C2 C13 H13A 108.2 . . ?
C2 C13 H13B 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C94 C93 H93A 108.1 . . ?
C94 C93 H93B 108.1 . . ?
C82 C93 C94 116.8(2) . . ?
C82 C93 H93A 108.1 . . ?
C82 C93 H93B 108.1 . . ?
H93A C93 H93B 107.3 . . ?
C62 C61 C60 123.0(3) . . ?
C62 C61 C66 118.6(3) . . ?
C66 C61 C60 118.3(3) . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C101 C106 H106 119.6 . . ?
C105 C106 C101 120.9(3) . . ?
C105 C106 H106 119.6 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C44 C67 H67A 107.0 . . ?
C44 C67 H67B 107.0 . . ?
C68 C67 C44 121.1(2) . . ?
C68 C67 H67A 107.0 . . ?
C68 C67 H67B 107.0 . . ?
H67A C67 H67B 106.8 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(3) . . ?
C72 C71 H71 120.2 . . ?
C48 C47 C46 121.3(2) . . ?
C48 C47 C52 118.6(3) . . ?
C52 C47 C46 120.1(3) . . ?
C68 C73 H73 119.4 . . ?
C72 C73 C68 121.1(3) . . ?
C72 C73 H73 119.4 . . ?
C94 C99 H99 119.5 . . ?
C94 C99 C98 121.1(3) . . ?
C98 C99 H99 119.5 . . ?
C75 C80 H80 119.5 . . ?
C75 C80 C79 121.0(3) . . ?
C79 C80 H80 119.5 . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C103 C104 C105 119.7(3) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C41 C46 C47 114.2(2) . . ?
C41 C46 H46A 108.7 . . ?
C41 C46 H46B 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C33 C28 C27 122.1(3) . . ?
C33 C28 C29 118.0(3) . . ?
C29 C28 C27 120.0(3) . . ?
C4 C27 C28 115.7(2) . . ?
C4 C27 H27A 108.4 . . ?
C4 C27 H27B 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0(3) . . ?
C104 C105 H105 120.0 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C81 C86 C87 117.3(2) . . ?
C81 C86 H86A 108.0 . . ?
C81 C86 H86B 108.0 . . ?
C87 C86 H86A 108.0 . . ?
C87 C86 H86B 108.0 . . ?
H86A C86 H86B 107.2 . . ?
C43 C60 C61 113.7(2) . . ?
C43 C60 H60A 108.8 . . ?
C43 C60 H60B 108.8 . . ?
C61 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C1 C6 C7 116.4(2) . . ?
C1 C6 H6A 108.2 . . ?
C1 C6 H6B 108.2 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C101 C102 H102 119.6 . . ?
C101 C102 C103 120.9(3) . . ?
C103 C102 H102 119.6 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.9(3) . . ?
C77 C76 H76 119.6 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C54 C53 H53A 107.9 . . ?
C54 C53 H53B 107.9 . . ?
C42 C53 C54 117.6(2) . . ?
C42 C53 H53A 107.9 . . ?
C42 C53 H53B 107.9 . . ?
H53A C53 H53B 107.2 . . ?
C71 C72 C73 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(3) . . ?
C89 C88 H88 119.6 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 119.9(3) . . ?
C96 C95 H95 120.0 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C125 C126 H126 120.2 . . ?
C127 C126 H126 120.2 . . ?
C127 C126 C125 119.6(3) . . ?
C126 C125 H125 120.3 . . ?
C124 C125 C126 119.3(3) . . ?
C124 C125 H125 120.3 . . ?
C108 C109 H109 119.5 . . ?
C108 C109 C110 121.0(3) . . ?
C110 C109 H109 119.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C108 C113 H113 119.6 . . ?
C108 C113 C112 120.8(3) . . ?
C112 C113 H113 119.6 . . ?
C80 C79 H79 119.9 . . ?
C78 C79 C80 120.3(3) . . ?
C78 C79 H79 119.9 . . ?
C115 C120 H120 119.6 . . ?
C119 C120 C115 120.9(3) . . ?
C119 C120 H120 119.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 C54 120.8(3) . . ?
C58 C59 H59 119.6 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(3) . . ?
C98 C97 H97 120.4 . . ?
C124 C123 H123 119.4 . . ?
C124 C123 C122 121.1(3) . . ?
C122 C123 H123 119.4 . . ?
C95 C96 H96 119.4 . . ?
C97 C96 C95 121.1(3) . . ?
C97 C96 H96 119.4 . . ?
C28 C33 H33 119.5 . . ?
C28 C33 C32 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C87 C92 H92 119.3 . . ?
C91 C92 C87 121.3(3) . . ?
C91 C92 H92 119.3 . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.3(3) . . ?
C90 C89 H89 119.9 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C125 C124 H124 119.8 . . ?
C123 C124 C125 120.3(3) . . ?
C123 C124 H124 119.8 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C126 C127 H127 119.1 . . ?
C126 C127 C122 121.7(3) . . ?
C122 C127 H127 119.1 . . ?
C123 C122 C121 121.2(3) . . ?
C127 C122 C123 117.9(3) . . ?
C127 C122 C121 120.9(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 C120 120.0(3) . . ?
C118 C119 H119 120.0 . . ?
C104 C103 C102 120.1(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C115 C116 H116 119.6 . . ?
C115 C116 C117 120.7(3) . . ?
C117 C116 H116 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.7 . . ?
C99 C98 H98 119.9 . . ?
C97 C98 C99 120.2(3) . . ?
C97 C98 H98 119.9 . . ?
C79 C78 H78 120.2 . . ?
C79 C78 C77 119.7(3) . . ?
C77 C78 H78 120.2 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C119 C118 H118 120.1 . . ?
C117 C118 C119 119.8(3) . . ?
C117 C118 H118 120.1 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.3(3) . . ?
C39 C40 H40 119.4 . . ?
C66 C65 H65 119.8 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.8 . . ?
C113 C112 H112 119.9 . . ?
C111 C112 C113 120.2(3) . . ?
C111 C112 H112 119.9 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C76 C77 C78 119.8(4) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C109 C110 H110 120.1 . . ?
C111 C110 C109 119.8(4) . . ?
C111 C110 H110 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C89 C90 H90 120.3 . . ?
C91 C90 C89 119.5(3) . . ?
C91 C90 H90 120.3 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 C112 120.0(3) . . ?
C110 C111 H111 120.0 . . ?
C116 C117 H117 119.9 . . ?
C118 C117 C116 120.2(3) . . ?
C118 C117 H117 119.9 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C92 C91 H91 119.9 . . ?
C90 C91 C92 120.3(4) . . ?
C90 C91 H91 119.9 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?

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
Co2 C45 C44 C43 60.62(17) . . . . ?
Co2 C45 C44 C67 -131.1(2) . . . . ?
Co2 C45 C41 C42 -61.24(17) . . . . ?
Co2 C45 C41 C46 122.2(3) . . . . ?
Co2 C45 C74 C75 157.5(2) . . . . ?
Co2 C44 C43 C42 58.36(18) . . . . ?
Co2 C44 C43 C60 -131.7(3) . . . . ?
Co2 C44 C67 C68 79.3(4) . . . . ?
Co2 C43 C42 C41 59.97(17) . . . . ?
Co2 C43 C42 C53 -120.4(3) . . . . ?
Co2 C43 C60 C61 -167.3(2) . . . . ?
Co2 C41 C42 C43 -61.56(17) . . . . ?
Co2 C41 C42 C53 118.8(3) . . . . ?
Co2 C41 C46 C47 161.9(2) . . . . ?
Co2 C42 C53 C54 161.8(2) . . . . ?
Co3 C81 C85 C84 60.41(17) . . . . ?
Co3 C81 C85 C114 -115.2(2) . . . . ?
Co3 C81 C82 C83 -59.21(17) . . . . ?
Co3 C81 C82 C93 121.0(2) . . . . ?
Co3 C81 C86 C87 -167.2(2) . . . . ?
Co3 C83 C100 C101 178.2(2) . . . . ?
Co3 C83 C82 C81 59.40(17) . . . . ?
Co3 C83 C82 C93 -120.8(2) . . . . ?
Co3 C83 C84 C85 -60.15(17) . . . . ?
Co3 C83 C84 C107 120.1(3) . . . . ?
Co3 C85 C84 C83 60.88(17) . . . . ?
Co3 C85 C84 C107 -119.4(2) . . . . ?
Co3 C85 C114 C115 170.7(2) . . . . ?
Co3 C82 C93 C94 -163.7(2) . . . . ?
Co3 C84 C107 C108 -160.0(2) . . . . ?
Co1 C5 C1 C2 -59.04(17) . . . . ?
Co1 C5 C1 C6 121.6(3) . . . . ?
Co1 C5 C4 C3 59.41(17) . . . . ?
Co1 C5 C4 C27 -121.3(3) . . . . ?
Co1 C5 C34 C35 -163.9(2) . . . . ?
Co1 C2 C1 C5 59.85(17) . . . . ?
Co1 C2 C1 C6 -120.8(3) . . . . ?
Co1 C2 C3 C4 -60.83(18) . . . . ?
Co1 C2 C3 C20 118.9(3) . . . . ?
Co1 C2 C13 C14 -173.16(19) . . . . ?
Co1 C1 C6 C7 -154.5(2) . . . . ?
Co1 C4 C3 C2 60.04(18) . . . . ?
Co1 C4 C3 C20 -119.7(3) . . . . ?
Co1 C4 C27 C28 -161.0(2) . . . . ?
C81 C85 C84 Co3 -61.28(17) . . . . ?
C81 C85 C84 C83 -0.4(3) . . . . ?
C81 C85 C84 C107 179.3(2) . . . . ?
C81 C85 C114 C115 -100.7(3) . . . . ?
C81 C82 C93 C94 106.5(3) . . . . ?
C45 C44 C43 Co2 -59.16(17) . . . . ?
C45 C44 C43 C42 -0.8(3) . . . . ?
C45 C44 C43 C60 169.1(2) . . . . ?
C45 C44 C67 C68 169.3(2) . . . . ?
C45 C41 C42 Co2 60.83(17) . . . . ?
C45 C41 C42 C43 -0.7(3) . . . . ?
C45 C41 C42 C53 179.6(2) . . . . ?
C45 C41 C46 C47 70.8(3) . . . . ?
C45 C74 C75 C80 -138.0(3) . . . . ?
C45 C74 C75 C76 41.2(4) . . . . ?
C5 C1 C6 C7 115.1(3) . . . . ?
C5 C4 C3 Co1 -60.23(18) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C5 C4 C3 C20 -180.0(2) . . . . ?
C5 C4 C27 C28 -70.2(4) . . . . ?
C44 C45 C41 Co2 61.48(18) . . . . ?
C44 C45 C41 C42 0.2(3) . . . . ?
C44 C45 C41 C46 -176.3(2) . . . . ?
C44 C45 C74 C75 61.6(3) . . . . ?
C44 C43 C42 Co2 -59.02(18) . . . . ?
C44 C43 C42 C41 0.9(3) . . . . ?
C44 C43 C42 C53 -179.4(2) . . . . ?
C44 C43 C60 C61 -70.3(3) . . . . ?
C43 C44 C67 C68 -25.6(4) . . . . ?
C43 C42 C53 C54 -106.0(3) . . . . ?
C2 C1 C6 C7 -64.1(4) . . . . ?
C83 C100 C101 C106 -178.0(3) . . . . ?
C83 C100 C101 C102 1.7(4) . . . . ?
C83 C82 C93 C94 -73.3(4) . . . . ?
C83 C84 C107 C108 108.8(3) . . . . ?
C1 C5 C4 Co1 -59.61(18) . . . . ?
C1 C5 C4 C3 -0.2(3) . . . . ?
C1 C5 C4 C27 179.1(2) . . . . ?
C1 C5 C34 C35 -70.3(3) . . . . ?
C1 C2 C3 Co1 61.35(18) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C20 -179.7(2) . . . . ?
C1 C2 C13 C14 94.6(3) . . . . ?
C41 C45 C44 Co2 -60.28(17) . . . . ?
C41 C45 C44 C43 0.3(3) . . . . ?
C41 C45 C44 C67 168.6(2) . . . . ?
C41 C45 C74 C75 -107.6(3) . . . . ?
C41 C42 C53 C54 73.5(4) . . . . ?
C115 C120 C119 C118 -2.0(5) . . . . ?
C115 C116 C117 C118 0.3(6) . . . . ?
C85 C81 C82 Co3 58.85(17) . . . . ?
C85 C81 C82 C83 -0.4(3) . . . . ?
C85 C81 C82 C93 179.8(2) . . . . ?
C85 C81 C86 C87 103.8(3) . . . . ?
C85 C84 C107 C108 -70.9(3) . . . . ?
C68 C73 C72 C71 0.5(5) . . . . ?
C94 C99 C98 C97 0.2(5) . . . . ?
C94 C95 C96 C97 1.3(6) . . . . ?
C100 C83 C82 Co3 120.9(2) . . . . ?
C100 C83 C82 C81 -179.7(2) . . . . ?
C100 C83 C82 C93 0.1(4) . . . . ?
C100 C83 C84 Co3 -119.8(3) . . . . ?
C100 C83 C84 C85 -180.0(2) . . . . ?
C100 C83 C84 C107 0.3(4) . . . . ?
C100 C101 C106 C105 178.5(3) . . . . ?
C100 C101 C102 C103 -179.7(3) . . . . ?
C4 C5 C1 Co1 59.55(18) . . . . ?
C4 C5 C1 C2 0.5(3) . . . . ?
C4 C5 C1 C6 -178.8(2) . . . . ?
C4 C5 C34 C35 100.8(3) . . . . ?
C14 C19 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C82 C81 C85 Co3 -59.94(17) . . . . ?
C82 C81 C85 C84 0.5(3) . . . . ?
C82 C81 C85 C114 -175.1(2) . . . . ?
C82 C81 C86 C87 -76.3(4) . . . . ?
C82 C83 C100 C101 87.4(3) . . . . ?
C82 C83 C84 Co3 60.32(17) . . . . ?
C82 C83 C84 C85 0.2(3) . . . . ?
C82 C83 C84 C107 -179.5(2) . . . . ?
C20 C21 C26 C25 -179.4(3) . . . . ?
C20 C21 C22 C23 179.3(3) . . . . ?
C70 C71 C72 C73 0.9(5) . . . . ?
C87 C88 C89 C90 -1.0(6) . . . . ?
C87 C92 C91 C90 -0.4(6) . . . . ?
C84 C83 C100 C101 -92.4(3) . . . . ?
C84 C83 C82 Co3 -59.28(17) . . . . ?
C84 C83 C82 C81 0.1(3) . . . . ?
C84 C83 C82 C93 179.9(2) . . . . ?
C84 C85 C114 C115 84.5(3) . . . . ?
C3 C2 C1 Co1 -60.48(18) . . . . ?
C3 C2 C1 C5 -0.6(3) . . . . ?
C3 C2 C1 C6 178.7(2) . . . . ?
C3 C2 C13 C14 -82.1(3) . . . . ?
C3 C4 C27 C28 108.9(3) . . . . ?
C3 C20 C21 C26 -60.6(4) . . . . ?
C3 C20 C21 C22 121.5(3) . . . . ?
C54 C55 C56 C57 -0.7(5) . . . . ?
C54 C59 C58 C57 0.2(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C35 C40 C39 C38 -0.4(6) . . . . ?
C114 C115 C120 C119 -178.7(3) . . . . ?
C114 C115 C116 C117 179.6(3) . . . . ?
C114 C85 C84 Co3 114.4(2) . . . . ?
C114 C85 C84 C83 175.3(2) . . . . ?
C114 C85 C84 C107 -5.0(4) . . . . ?
C74 C45 C44 Co2 128.9(2) . . . . ?
C74 C45 C44 C43 -170.5(2) . . . . ?
C74 C45 C44 C67 -2.3(4) . . . . ?
C74 C45 C41 Co2 -127.9(3) . . . . ?
C74 C45 C41 C42 170.8(2) . . . . ?
C74 C45 C41 C46 -5.7(4) . . . . ?
C74 C75 C80 C79 178.9(3) . . . . ?
C74 C75 C76 C77 -178.6(3) . . . . ?
C101 C106 C105 C104 1.4(5) . . . . ?
C101 C102 C103 C104 1.0(5) . . . . ?
C42 C43 C60 C61 98.0(3) . . . . ?
C42 C41 C46 C47 -105.1(3) . . . . ?
C108 C109 C110 C111 0.1(6) . . . . ?
C108 C113 C112 C111 -0.1(6) . . . . ?
C69 C68 C67 C44 101.4(3) . . . . ?
C69 C68 C73 C72 -2.6(4) . . . . ?
C69 C70 C71 C72 -0.3(5) . . . . ?
C75 C80 C79 C78 -0.3(5) . . . . ?
C75 C76 C77 C78 -0.2(6) . . . . ?
C21 C20 C3 Co1 -157.3(2) . . . . ?
C21 C20 C3 C2 114.1(3) . . . . ?
C21 C20 C3 C4 -66.2(4) . . . . ?
C21 C26 C25 C24 0.3(6) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C7 C12 C11 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 -2.2(5) . . . . ?
C34 C5 C1 Co1 -128.0(3) . . . . ?
C34 C5 C1 C2 172.9(2) . . . . ?
C34 C5 C1 C6 -6.4(4) . . . . ?
C34 C5 C4 Co1 128.2(3) . . . . ?
C34 C5 C4 C3 -172.4(2) . . . . ?
C34 C5 C4 C27 6.8(4) . . . . ?
C34 C35 C36 C37 -176.5(3) . . . . ?
C34 C35 C40 C39 177.1(3) . . . . ?
C107 C108 C109 C110 179.6(3) . . . . ?
C107 C108 C113 C112 -179.6(3) . . . . ?
C55 C54 C53 C42 59.8(4) . . . . ?
C55 C54 C59 C58 -0.2(4) . . . . ?
C55 C56 C57 C58 0.6(5) . . . . ?
C13 C2 C1 Co1 122.3(3) . . . . ?
C13 C2 C1 C5 -177.8(2) . . . . ?
C13 C2 C1 C6 1.5(4) . . . . ?
C13 C2 C3 Co1 -121.5(3) . . . . ?
C13 C2 C3 C4 177.7(2) . . . . ?
C13 C2 C3 C20 -2.6(4) . . . . ?
C13 C14 C19 C18 -175.8(3) . . . . ?
C13 C14 C15 C16 175.7(4) . . . . ?
C93 C94 C99 C98 179.0(3) . . . . ?
C93 C94 C95 C96 -179.7(3) . . . . ?
C61 C62 C63 C64 0.1(5) . . . . ?
C61 C66 C65 C64 -0.3(5) . . . . ?
C12 C7 C6 C1 -79.6(3) . . . . ?
C12 C7 C8 C9 2.3(5) . . . . ?
C12 C11 C10 C9 1.0(5) . . . . ?
C106 C101 C102 C103 0.0(5) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
C26 C25 C24 C23 0.9(6) . . . . ?
C67 C44 C43 Co2 134.2(3) . . . . ?
C67 C44 C43 C42 -167.5(3) . . . . ?
C67 C44 C43 C60 2.4(4) . . . . ?
C67 C68 C69 C70 178.2(3) . . . . ?
C67 C68 C73 C72 -177.4(3) . . . . ?
C19 C14 C13 C2 -24.6(4) . . . . ?
C19 C14 C15 C16 -1.1(5) . . . . ?
C19 C18 C17 C16 -0.3(6) . . . . ?
C71 C70 C69 C68 -1.9(5) . . . . ?
C47 C52 C51 C50 -0.3(5) . . . . ?
C73 C68 C69 C70 3.3(4) . . . . ?
C73 C68 C67 C44 -83.9(4) . . . . ?
C99 C94 C93 C82 102.3(3) . . . . ?
C99 C94 C95 C96 -1.5(5) . . . . ?
C80 C75 C76 C77 0.6(5) . . . . ?
C80 C79 C78 C77 0.7(6) . . . . ?
C36 C35 C34 C5 139.8(3) . . . . ?
C36 C35 C40 C39 -1.0(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C46 C41 C42 Co2 -122.7(3) . . . . ?
C46 C41 C42 C43 175.8(2) . . . . ?
C46 C41 C42 C53 -3.9(4) . . . . ?
C46 C47 C48 C49 178.2(3) . . . . ?
C46 C47 C52 C51 -178.0(3) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C28 C33 C32 C31 -0.3(6) . . . . ?
C27 C4 C3 Co1 120.5(3) . . . . ?
C27 C4 C3 C2 -179.4(2) . . . . ?
C27 C4 C3 C20 0.8(4) . . . . ?
C27 C28 C33 C32 179.9(3) . . . . ?
C27 C28 C29 C30 -178.9(3) . . . . ?
C105 C104 C103 C102 -0.8(5) . . . . ?
C62 C61 C60 C43 -6.7(4) . . . . ?
C62 C61 C66 C65 0.7(5) . . . . ?
C62 C63 C64 C65 0.3(6) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C86 C81 C85 Co3 119.9(2) . . . . ?
C86 C81 C85 C84 -179.6(2) . . . . ?
C86 C81 C85 C114 4.8(4) . . . . ?
C86 C81 C82 Co3 -121.0(2) . . . . ?
C86 C81 C82 C83 179.7(2) . . . . ?
C86 C81 C82 C93 -0.1(4) . . . . ?
C86 C87 C88 C89 -176.2(3) . . . . ?
C86 C87 C92 C91 177.0(3) . . . . ?
C60 C43 C42 Co2 131.0(3) . . . . ?
C60 C43 C42 C41 -169.0(2) . . . . ?
C60 C43 C42 C53 10.6(4) . . . . ?
C60 C61 C62 C63 176.8(3) . . . . ?
C60 C61 C66 C65 -176.8(3) . . . . ?
C6 C7 C12 C11 -178.0(3) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C102 C101 C106 C105 -1.2(5) . . . . ?
C48 C47 C46 C41 61.0(4) . . . . ?
C48 C47 C52 C51 0.7(4) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C52 C47 C46 C41 -120.3(3) . . . . ?
C52 C47 C48 C49 -0.5(4) . . . . ?
C76 C75 C80 C79 -0.3(4) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C53 C54 C55 C56 177.4(3) . . . . ?
C53 C54 C59 C58 -177.2(3) . . . . ?
C66 C61 C62 C63 -0.5(5) . . . . ?
C66 C61 C60 C43 170.6(3) . . . . ?
C66 C65 C64 C63 -0.1(6) . . . . ?
C88 C87 C86 C81 -29.1(4) . . . . ?
C88 C87 C92 C91 -1.5(5) . . . . ?
C88 C89 C90 C91 -0.9(6) . . . . ?
C95 C94 C93 C82 -79.5(4) . . . . ?
C95 C94 C99 C98 0.8(5) . . . . ?
C50 C49 C48 C47 -0.1(5) . . . . ?
C126 C125 C124 C123 -0.1(5) . . . . ?
C126 C127 C122 C123 0.1(5) . . . . ?
C126 C127 C122 C121 -179.7(3) . . . . ?
C125 C126 C127 C122 0.3(5) . . . . ?
C109 C108 C107 C84 159.7(3) . . . . ?
C109 C108 C113 C112 -0.1(5) . . . . ?
C109 C110 C111 C112 -0.4(6) . . . . ?
C15 C14 C13 C2 158.7(3) . . . . ?
C15 C14 C19 C18 0.8(5) . . . . ?
C113 C108 C107 C84 -20.9(4) . . . . ?
C113 C108 C109 C110 0.1(5) . . . . ?
C113 C112 C111 C110 0.4(6) . . . . ?
C79 C78 C77 C76 -0.4(6) . . . . ?
C120 C115 C114 C85 69.2(4) . . . . ?
C120 C115 C116 C117 -2.1(5) . . . . ?
C120 C119 C118 C117 0.1(6) . . . . ?
C59 C54 C55 C56 0.5(5) . . . . ?
C59 C54 C53 C42 -123.4(3) . . . . ?
C96 C97 C98 C99 -0.4(5) . . . . ?
C33 C28 C27 C4 -72.7(4) . . . . ?
C33 C28 C29 C30 1.2(5) . . . . ?
C33 C32 C31 C30 -0.2(6) . . . . ?
C29 C28 C27 C4 107.4(3) . . . . ?
C29 C28 C33 C32 -0.1(5) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C92 C87 C86 C81 152.5(3) . . . . ?
C92 C87 C88 C89 2.2(5) . . . . ?
C89 C90 C91 C92 1.6(6) . . . . ?
C124 C123 C122 C127 -0.5(5) . . . . ?
C124 C123 C122 C121 179.3(3) . . . . ?
C31 C30 C29 C28 -1.8(6) . . . . ?
C127 C126 C125 C124 -0.3(5) . . . . ?
C122 C123 C124 C125 0.5(5) . . . . ?
C119 C118 C117 C116 0.8(6) . . . . ?
C103 C104 C105 C106 -0.4(5) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C7 C6 C1 103.3(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C116 C115 C114 C85 -112.6(3) . . . . ?
C116 C115 C120 C119 3.0(5) . . . . ?
C98 C97 C96 C95 -0.3(6) . . . . ?
C40 C35 C34 C5 -38.2(4) . . . . ?
C40 C35 C36 C37 1.6(4) . . . . ?
C40 C39 C38 C37 1.3(6) . . . . ?
C18 C17 C16 C15 0.1(7) . . . . ?

_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 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.807
####################################################################### 
# 
# 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_mc_abs
_database_code_depnum_ccdc_archive 'CCDC 2079756'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_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         'C68 H116 Ni4 Sb4, C17 H29 Ni0.5'
_chemical_formula_sum            'C85 H145 Ni4.50 Sb4'
_chemical_formula_weight         1918.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C85H145Ni4.5Sb4
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'
Ni Ni -3.0029 0.5091 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   46.3369(13)
_cell_length_b                   19.0535(5)
_cell_length_c                   19.5836(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.226(3)
_cell_angle_gamma                90
_cell_volume                     17276.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12138
_cell_measurement_temperature    122.97(13)
_cell_measurement_theta_max      73.4950
_cell_measurement_theta_min      3.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.074
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 12 0 0.0132
20 9 0 0.0148
9 -12 -1 0.0287
5 -12 -1 0.0292
-14 -11 0 0.0354
13 2 -11 0.0084
-8 8 -9 0.0105
-7 -5 12 0.0361
10 -9 8 0.0325
-24 5 6 0.0337
-8 -7 -9 0.0219
-8 10 7 0.0174
12 6 10 0.0197

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.042
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
6.3108 12.0873 0.3486 0.2039 0.8486 0.4882
20.0640 9.2100 0.0462 0.2332 0.9724 -0.0091
8.8783 -11.8088 -0.5569 -0.1224 -0.5078 -0.8528
5.2114 -12.1736 -0.5174 -0.1463 -0.6076 -0.7806
-14.3319 -10.8693 -0.1890 -0.2275 -0.9480 -0.2227
13.0970 1.9673 -10.9662 -0.7409 0.5706 -0.2385
-7.8809 7.9725 -9.0126 -0.6523 0.4541 0.6086
-7.1212 -4.9638 11.9796 0.8220 -0.6394 -0.0690
9.8877 -8.9748 8.0197 0.5768 -0.4555 -0.7137
-24.0167 5.0169 5.9443 0.3659 -0.3038 0.8763
-7.8854 -7.0166 -8.9753 -0.8204 -0.4405 -0.1913
-8.0589 10.0126 6.9508 0.5995 0.3150 0.7461
11.8658 6.0191 9.9811 0.9112 0.4489 0.0403

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47158
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.350
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  98.00   1.00   45.00    --   41.73-125.00 -90.00   96
  2  ω     17.00 116.00   1.00   45.00    --   41.73  37.00 150.00   99
  3  ω     30.00  69.00   1.00  180.00    --  106.46 -30.00  30.00   39
  4  ω     30.00  69.00   1.00  180.00    --  106.46 -30.00  60.00   39
  5  ω     73.00 158.00   1.00  180.00    --  106.46 125.00-180.00   85
  6  ω     30.00 139.00   1.00  180.00    --  106.46 -77.00 150.00  109
  7  ω     30.00  69.00   1.00  180.00    --  106.46 -30.00 120.00   39
  8  ω     77.00 158.00   1.00  180.00    --  106.46  61.00 -60.00   81
  9  ω     78.00 158.00   1.00  180.00    --  106.46  30.00 -90.00   80
 10  ω      9.00 118.00   1.00   45.00    --   41.73  77.00-120.00  109
 11  ω     14.00 115.00   1.00   45.00    --   41.73  57.00  30.00  101
 12  ω     30.00  69.00   1.00  180.00    --  106.46 -30.00 -90.00   39
 13  ω     54.00 142.00   1.00  180.00    --  106.46  15.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062126000
_diffrn_orient_matrix_UB_12      0.0114039000
_diffrn_orient_matrix_UB_13      0.0770313000
_diffrn_orient_matrix_UB_21      0.0211241000
_diffrn_orient_matrix_UB_22      0.0596404000
_diffrn_orient_matrix_UB_23      -0.0161011000
_diffrn_orient_matrix_UB_31      -0.0249602000
_diffrn_orient_matrix_UB_32      0.0533755000
_diffrn_orient_matrix_UB_33      0.0015181000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12426
_reflns_number_total             15359
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         15359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.000
_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)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0755
_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:
 C18(H18), C35(H35), C52(H52), C55(H55), C21(H21), C4(H4), C1(H1), C38(H38),
 C72(H72), C69(H69)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C66(H66A,H66B,H66C), C17(H17A,H17B,H17C), C33(H33A,H33B,
 H33C), C67(H67A,H67B,H67C), C59(H59A,H59B,H59C), C32(H32A,H32B,H32C), C64(H64A,
 H64B,H64C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C),
 C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C75(H75A,H75B,H75C), C42(H42A,
 H42B,H42C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C13(H13A,H13B,H13C), C84(H84A,H84B,H84C), C7(H7A,H7B,H7C), C62(H62A,H62B,H62C),
  C50(H50A,H50B,H50C), C28(H28A,H28B,H28C), C79(H79A,H79B,H79C), C77(H77A,H77B,
 H77C), C63(H63A,H63B,H63C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C30(H30A,
 H30B,H30C), C11(H11A,H11B,H11C), C49(H49A,H49B,H49C), C80(H80A,H80B,H80C),
 C51(H51A,H51B,H51C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C85(H85A,H85B,
 H85C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sb4 Sb 0.61411(2) 0.18482(2) 0.22639(2) 0.02157(6) Uani 1 1 d . . . . .
Sb1 Sb 0.64089(2) 0.29790(2) 0.13536(2) 0.02263(6) Uani 1 1 d . . . . .
Sb2 Sb 0.63616(2) 0.32552(2) 0.29307(2) 0.02342(6) Uani 1 1 d . . . . .
Sb3 Sb 0.68034(2) 0.21746(2) 0.24498(2) 0.02494(6) Uani 1 1 d . . . . .
Ni2 Ni 0.59535(2) 0.30782(3) 0.20435(3) 0.02217(14) Uani 1 1 d . . . . .
Ni4 Ni 0.64328(2) 0.20010(3) 0.33669(3) 0.02312(14) Uani 1 1 d . . . . .
Ni1 Ni 0.65309(2) 0.16710(3) 0.14059(3) 0.02447(14) Uani 1 1 d . . . . .
Ni3 Ni 0.67917(2) 0.34908(3) 0.21870(4) 0.02657(15) Uani 1 1 d . . . . .
Ni5 Ni 0.500000 0.21604(5) 0.750000 0.0310(2) Uani 1 2 d S T P . .
C18 C 0.56912(8) 0.4005(2) 0.19388(19) 0.0229(8) Uani 1 1 d . . . . .
H18 H 0.577027 0.446458 0.192936 0.028 Uiso 1 1 calc R U . . .
C22 C 0.56139(8) 0.3651(2) 0.2538(2) 0.0251(8) Uani 1 1 d . . . . .
C35 C 0.71728(9) 0.3875(2) 0.1706(2) 0.0323(9) Uani 1 1 d . . . . .
H35 H 0.725839 0.361959 0.134947 0.039 Uiso 1 1 calc R U . . .
C52 C 0.64485(8) 0.1018(2) 0.39090(19) 0.0232(8) Uani 1 1 d . . . . .
H52 H 0.647787 0.058033 0.368909 0.028 Uiso 1 1 calc R U . . .
C54 C 0.65333(9) 0.2075(2) 0.4459(2) 0.0283(9) Uani 1 1 d . . . . .
C55 C 0.62297(9) 0.1970(2) 0.43325(19) 0.0261(8) Uani 1 1 d . . . . .
H55 H 0.608481 0.229603 0.445046 0.031 Uiso 1 1 calc R U . . .
C56 C 0.61741(9) 0.1321(2) 0.40109(19) 0.0252(8) Uani 1 1 d . . . . .
C3 C 0.68477(10) 0.1234(2) 0.0721(2) 0.0331(10) Uani 1 1 d . . . . .
C21 C 0.55148(9) 0.2985(2) 0.2324(2) 0.0273(8) Uani 1 1 d . . . . .
H21 H 0.545228 0.262839 0.262375 0.033 Uiso 1 1 calc R U . . .
C4 C 0.67796(9) 0.0741(2) 0.1255(2) 0.0299(9) Uani 1 1 d . . . . .
H4 H 0.691257 0.057119 0.159761 0.036 Uiso 1 1 calc R U . . .
C15 C 0.60111(9) 0.0015(2) 0.1500(2) 0.0320(9) Uani 1 1 d . . . . .
H15A H 0.595259 0.045665 0.171119 0.048 Uiso 1 1 calc R U . . .
H15B H 0.592398 -0.037984 0.173786 0.048 Uiso 1 1 calc R U . . .
H15C H 0.594591 0.001070 0.101827 0.048 Uiso 1 1 calc R U . . .
C36 C 0.69500(9) 0.4394(2) 0.1606(2) 0.0313(9) Uani 1 1 d . . . . .
C53 C 0.66762(9) 0.1458(2) 0.4182(2) 0.0268(8) Uani 1 1 d . . . . .
C19 C 0.56342(9) 0.3577(2) 0.1345(2) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.65870(10) 0.1363(2) 0.0328(2) 0.0321(10) Uani 1 1 d . . . . .
C1 C 0.63677(9) 0.0949(2) 0.0635(2) 0.0281(9) Uani 1 1 d . . . . .
H1 H 0.617023 0.094277 0.048586 0.034 Uiso 1 1 calc R U . . .
C37 C 0.68727(9) 0.4620(2) 0.2281(3) 0.0349(10) Uani 1 1 d . . . . .
C20 C 0.55204(8) 0.2914(2) 0.1594(2) 0.0265(8) Uani 1 1 d . . . . .
C5 C 0.64842(9) 0.05529(19) 0.1187(2) 0.0258(8) Uani 1 1 d . . . . .
C38 C 0.70556(10) 0.4230(2) 0.2748(3) 0.0367(10) Uani 1 1 d . . . . .
H38 H 0.704752 0.426109 0.323113 0.044 Uiso 1 1 calc R U . . .
C39 C 0.72469(9) 0.3799(2) 0.2411(3) 0.0361(10) Uani 1 1 d . . . . .
C72 C 0.53597(10) 0.1613(2) 0.7000(2) 0.0340(10) Uani 1 1 d . . . . .
H72 H 0.544712 0.120921 0.720333 0.041 Uiso 1 1 calc R U . . .
C31 C 0.55795(9) 0.3971(2) 0.3242(2) 0.0269(8) Uani 1 1 d . . . . .
C70 C 0.52618(10) 0.2767(2) 0.6713(2) 0.0315(9) Uani 1 1 d . . . . .
C57 C 0.69834(9) 0.1155(2) 0.4248(2) 0.0320(9) Uani 1 1 d . . . . .
C65 C 0.58836(9) 0.0957(2) 0.3954(2) 0.0287(9) Uani 1 1 d . . . . .
C66 C 0.56364(9) 0.1475(2) 0.3816(2) 0.0345(10) Uani 1 1 d . . . . .
H66A H 0.563197 0.181545 0.419135 0.052 Uiso 1 1 calc R U . . .
H66B H 0.545277 0.122024 0.378383 0.052 Uiso 1 1 calc R U . . .
H66C H 0.566608 0.172315 0.338626 0.052 Uiso 1 1 calc R U . . .
C71 C 0.54623(10) 0.2324(2) 0.7086(2) 0.0340(10) Uani 1 1 d . . . . .
C17 C 0.64464(9) -0.0078(2) 0.2307(2) 0.0298(9) Uani 1 1 d . . . . .
H17A H 0.639844 0.036351 0.253241 0.045 Uiso 1 1 calc R U . . .
H17B H 0.665612 -0.014673 0.233210 0.045 Uiso 1 1 calc R U . . .
H17C H 0.635231 -0.046885 0.253573 0.045 Uiso 1 1 calc R U . . .
C69 C 0.50474(10) 0.2318(2) 0.6411(2) 0.0324(9) Uani 1 1 d . . . . .
H69 H 0.488502 0.247412 0.614175 0.039 Uiso 1 1 calc R U . . .
C33 C 0.57737(10) 0.4613(2) 0.3364(2) 0.0330(9) Uani 1 1 d . . . . .
H33A H 0.597670 0.447038 0.335505 0.049 Uiso 1 1 calc R U . . .
H33B H 0.573573 0.481856 0.381087 0.049 Uiso 1 1 calc R U . . .
H33C H 0.573298 0.496187 0.300544 0.049 Uiso 1 1 calc R U . . .
C23 C 0.56402(9) 0.3920(2) 0.0634(2) 0.0310(9) Uani 1 1 d . . . . .
C67 C 0.58710(9) 0.0380(2) 0.3408(2) 0.0308(9) Uani 1 1 d . . . . .
H67A H 0.590660 0.058674 0.296033 0.046 Uiso 1 1 calc R U . . .
H67B H 0.567967 0.016053 0.339549 0.046 Uiso 1 1 calc R U . . .
H67C H 0.601862 0.002561 0.351798 0.046 Uiso 1 1 calc R U . . .
C14 C 0.63399(9) -0.0050(2) 0.1553(2) 0.0277(9) Uani 1 1 d . . . . .
C59 C 0.70330(9) 0.0638(2) 0.3656(2) 0.0342(10) Uani 1 1 d . . . . .
H59A H 0.690829 0.022642 0.370353 0.051 Uiso 1 1 calc R U . . .
H59B H 0.723554 0.048872 0.367048 0.051 Uiso 1 1 calc R U . . .
H59C H 0.698651 0.086987 0.321912 0.051 Uiso 1 1 calc R U . . .
C32 C 0.56377(10) 0.3437(2) 0.3807(2) 0.0324(9) Uani 1 1 d . . . . .
H32A H 0.550731 0.303622 0.373936 0.049 Uiso 1 1 calc R U . . .
H32B H 0.560507 0.365484 0.425045 0.049 Uiso 1 1 calc R U . . .
H32C H 0.583834 0.327648 0.379429 0.049 Uiso 1 1 calc R U . . .
C73 C 0.51084(10) 0.1612(2) 0.6566(2) 0.0318(9) Uani 1 1 d . . . . .
C64 C 0.68476(11) 0.3191(2) 0.4521(3) 0.0433(12) Uani 1 1 d . . . . .
H64A H 0.700393 0.291263 0.433360 0.065 Uiso 1 1 calc R U . . .
H64B H 0.692912 0.353772 0.484308 0.065 Uiso 1 1 calc R U . . .
H64C H 0.674114 0.343226 0.414777 0.065 Uiso 1 1 calc R U . . .
C26 C 0.57056(11) 0.3440(3) 0.0038(2) 0.0404(11) Uani 1 1 d . . . . .
H26A H 0.589140 0.320573 0.012926 0.061 Uiso 1 1 calc R U . . .
H26B H 0.571456 0.371808 -0.038145 0.061 Uiso 1 1 calc R U . . .
H26C H 0.555277 0.308639 -0.001721 0.061 Uiso 1 1 calc R U . . .
C25 C 0.58720(10) 0.4500(3) 0.0639(2) 0.0390(10) Uani 1 1 d . . . . .
H25A H 0.581854 0.487482 0.095246 0.058 Uiso 1 1 calc R U . . .
H25B H 0.588598 0.469254 0.017704 0.058 Uiso 1 1 calc R U . . .
H25C H 0.605896 0.430206 0.078975 0.058 Uiso 1 1 calc R U . . .
C16 C 0.64292(11) -0.0734(2) 0.1203(2) 0.0371(10) Uani 1 1 d . . . . .
H16A H 0.633674 -0.113335 0.142129 0.056 Uiso 1 1 calc R U . . .
H16B H 0.663955 -0.078682 0.124530 0.056 Uiso 1 1 calc R U . . .
H16C H 0.636842 -0.071777 0.071802 0.056 Uiso 1 1 calc R U . . .
C34 C 0.52626(9) 0.4220(2) 0.3275(2) 0.0352(10) Uani 1 1 d . . . . .
H34A H 0.522495 0.458587 0.293134 0.053 Uiso 1 1 calc R U . . .
H34B H 0.522948 0.440930 0.373061 0.053 Uiso 1 1 calc R U . . .
H34C H 0.513260 0.382229 0.318399 0.053 Uiso 1 1 calc R U . . .
C45 C 0.63673(11) 0.5194(3) 0.2265(3) 0.0458(12) Uani 1 1 d . . . . .
H45A H 0.635977 0.526090 0.176857 0.069 Uiso 1 1 calc R U . . .
H45B H 0.625715 0.556760 0.248017 0.069 Uiso 1 1 calc R U . . .
H45C H 0.628358 0.473751 0.237478 0.069 Uiso 1 1 calc R U . . .
C44 C 0.66798(11) 0.5220(2) 0.2532(3) 0.0428(11) Uani 1 1 d . . . . .
C74 C 0.52721(10) 0.3532(2) 0.6459(2) 0.0365(10) Uani 1 1 d . . . . .
C58 C 0.70109(11) 0.0738(2) 0.4921(2) 0.0412(11) Uani 1 1 d . . . . .
H58A H 0.697643 0.105209 0.530549 0.062 Uiso 1 1 calc R U . . .
H58B H 0.720562 0.053949 0.497240 0.062 Uiso 1 1 calc R U . . .
H58C H 0.686835 0.035826 0.491240 0.062 Uiso 1 1 calc R U . . .
C40 C 0.69027(10) 0.4682(2) 0.0875(3) 0.0364(10) Uani 1 1 d . . . . .
C60 C 0.72265(10) 0.1695(2) 0.4223(3) 0.0434(11) Uani 1 1 d . . . . .
H60A H 0.720756 0.196087 0.379558 0.065 Uiso 1 1 calc R U . . .
H60B H 0.741340 0.145390 0.424769 0.065 Uiso 1 1 calc R U . . .
H60C H 0.721442 0.201738 0.461138 0.065 Uiso 1 1 calc R U . . .
C68 C 0.58425(10) 0.0605(2) 0.4653(2) 0.0356(10) Uani 1 1 d . . . . .
H68A H 0.599450 0.025416 0.473702 0.053 Uiso 1 1 calc R U . . .
H68B H 0.565324 0.037507 0.465153 0.053 Uiso 1 1 calc R U . . .
H68C H 0.585369 0.096128 0.501328 0.053 Uiso 1 1 calc R U . . .
C61 C 0.66415(11) 0.2704(2) 0.4893(2) 0.0363(10) Uani 1 1 d . . . . .
C27 C 0.53905(9) 0.2267(2) 0.1232(2) 0.0335(10) Uani 1 1 d . . . . .
C76 C 0.49658(11) 0.3793(2) 0.6249(3) 0.0435(11) Uani 1 1 d . . . . .
H76A H 0.489691 0.354764 0.583421 0.065 Uiso 1 1 calc R U . . .
H76B H 0.497133 0.429889 0.616135 0.065 Uiso 1 1 calc R U . . .
H76C H 0.483479 0.369745 0.661905 0.065 Uiso 1 1 calc R U . . .
C6 C 0.65116(12) 0.1706(2) -0.0367(2) 0.0389(11) Uani 1 1 d . . . . .
C75 C 0.53956(12) 0.4073(2) 0.6963(2) 0.0425(11) Uani 1 1 d . . . . .
H75A H 0.529088 0.404946 0.738762 0.064 Uiso 1 1 calc R U . . .
H75B H 0.537482 0.454331 0.676484 0.064 Uiso 1 1 calc R U . . .
H75C H 0.560058 0.397373 0.706085 0.064 Uiso 1 1 calc R U . . .
C42 C 0.71627(11) 0.5169(3) 0.0750(3) 0.0464(12) Uani 1 1 d . . . . .
H42A H 0.716118 0.556353 0.107087 0.070 Uiso 1 1 calc R U . . .
H42B H 0.714877 0.534753 0.028058 0.070 Uiso 1 1 calc R U . . .
H42C H 0.734281 0.490427 0.081931 0.070 Uiso 1 1 calc R U . . .
C29 C 0.56013(10) 0.1862(2) 0.0794(2) 0.0358(10) Uani 1 1 d . . . . .
H29A H 0.566175 0.216099 0.041825 0.054 Uiso 1 1 calc R U . . .
H29B H 0.550572 0.144101 0.060636 0.054 Uiso 1 1 calc R U . . .
H29C H 0.577099 0.172385 0.107651 0.054 Uiso 1 1 calc R U . . .
C12 C 0.72086(11) 0.2250(2) 0.0724(3) 0.0452(12) Uani 1 1 d . . . . .
H12A H 0.708855 0.250366 0.038345 0.068 Uiso 1 1 calc R U . . .
H12B H 0.741242 0.236149 0.066283 0.068 Uiso 1 1 calc R U . . .
H12C H 0.715500 0.238974 0.118379 0.068 Uiso 1 1 calc R U . . .
C24 C 0.53450(10) 0.4278(2) 0.0490(2) 0.0371(10) Uani 1 1 d . . . . .
H24A H 0.519321 0.392069 0.045470 0.056 Uiso 1 1 calc R U . . .
H24B H 0.534955 0.454062 0.005998 0.056 Uiso 1 1 calc R U . . .
H24C H 0.530497 0.460144 0.086407 0.056 Uiso 1 1 calc R U . . .
C8 C 0.66790(14) 0.2381(3) -0.0528(2) 0.0555(15) Uani 1 1 d . . . . .
H8A H 0.665345 0.272519 -0.016336 0.083 Uiso 1 1 calc R U . . .
H8B H 0.660545 0.257599 -0.096391 0.083 Uiso 1 1 calc R U . . .
H8C H 0.688474 0.227129 -0.055894 0.083 Uiso 1 1 calc R U . . .
C9 C 0.65668(12) 0.1156(3) -0.0924(2) 0.0468(12) Uani 1 1 d . . . . .
H9A H 0.677294 0.103989 -0.091735 0.070 Uiso 1 1 calc R U . . .
H9B H 0.650772 0.134680 -0.137229 0.070 Uiso 1 1 calc R U . . .
H9C H 0.645495 0.073129 -0.083530 0.070 Uiso 1 1 calc R U . . .
C10 C 0.71615(11) 0.1457(2) 0.0634(3) 0.0429(12) Uani 1 1 d . . . . .
C41 C 0.66268(11) 0.5096(3) 0.0727(3) 0.0462(12) Uani 1 1 d . . . . .
H41A H 0.645937 0.480160 0.081910 0.069 Uiso 1 1 calc R U . . .
H41B H 0.661777 0.524036 0.024603 0.069 Uiso 1 1 calc R U . . .
H41C H 0.662547 0.551320 0.101939 0.069 Uiso 1 1 calc R U . . .
C43 C 0.69044(11) 0.4101(3) 0.0334(3) 0.0429(11) Uani 1 1 d . . . . .
H43A H 0.707989 0.381806 0.039916 0.064 Uiso 1 1 calc R U . . .
H43B H 0.690015 0.431291 -0.012272 0.064 Uiso 1 1 calc R U . . .
H43C H 0.673436 0.380140 0.037824 0.064 Uiso 1 1 calc R U . . .
C13 C 0.73648(11) 0.1100(3) 0.1168(4) 0.0583(16) Uani 1 1 d . . . . .
H13A H 0.731239 0.124369 0.162736 0.088 Uiso 1 1 calc R U . . .
H13B H 0.756451 0.123973 0.109155 0.088 Uiso 1 1 calc R U . . .
H13C H 0.734704 0.058922 0.112496 0.088 Uiso 1 1 calc R U . . .
C84 C 0.46755(13) 0.1128(3) 0.5926(3) 0.0568(15) Uani 1 1 d . . . . .
H84A H 0.455799 0.124651 0.631490 0.085 Uiso 1 1 calc R U . . .
H84B H 0.459535 0.071140 0.569469 0.085 Uiso 1 1 calc R U . . .
H84C H 0.467424 0.152300 0.560456 0.085 Uiso 1 1 calc R U . . .
C7 C 0.61916(12) 0.1900(3) -0.0423(2) 0.0500(14) Uani 1 1 d . . . . .
H7A H 0.607503 0.147092 -0.044608 0.075 Uiso 1 1 calc R U . . .
H7B H 0.615355 0.217916 -0.083700 0.075 Uiso 1 1 calc R U . . .
H7C H 0.614102 0.217429 -0.002152 0.075 Uiso 1 1 calc R U . . .
C78 C 0.57550(10) 0.2472(3) 0.7454(3) 0.0405(11) Uani 1 1 d . . . . .
C62 C 0.63824(12) 0.3156(3) 0.5096(3) 0.0497(13) Uani 1 1 d . . . . .
H62A H 0.627968 0.332892 0.468275 0.075 Uiso 1 1 calc R U . . .
H62B H 0.645181 0.355427 0.537243 0.075 Uiso 1 1 calc R U . . .
H62C H 0.625107 0.287057 0.536154 0.075 Uiso 1 1 calc R U . . .
C50 C 0.76024(11) 0.2791(3) 0.2363(3) 0.0584(15) Uani 1 1 d . . . . .
H50A H 0.745055 0.244464 0.243633 0.088 Uiso 1 1 calc R U . . .
H50B H 0.778673 0.261632 0.255734 0.088 Uiso 1 1 calc R U . . .
H50C H 0.761922 0.287057 0.187131 0.088 Uiso 1 1 calc R U . . .
C28 C 0.51227(10) 0.2483(3) 0.0783(3) 0.0486(13) Uani 1 1 d . . . . .
H28A H 0.498869 0.274740 0.106031 0.073 Uiso 1 1 calc R U . . .
H28B H 0.502628 0.206152 0.060055 0.073 Uiso 1 1 calc R U . . .
H28C H 0.518371 0.277717 0.040419 0.073 Uiso 1 1 calc R U . . .
C79 C 0.57266(11) 0.2918(3) 0.8105(3) 0.0470(12) Uani 1 1 d . . . . .
H79A H 0.562566 0.335678 0.798899 0.070 Uiso 1 1 calc R U . . .
H79B H 0.591930 0.302512 0.830174 0.070 Uiso 1 1 calc R U . . .
H79C H 0.561667 0.265643 0.843875 0.070 Uiso 1 1 calc R U . . .
C77 C 0.54436(13) 0.3537(3) 0.5796(2) 0.0496(13) Uani 1 1 d . . . . .
H77A H 0.564508 0.340927 0.590475 0.074 Uiso 1 1 calc R U . . .
H77B H 0.543599 0.400712 0.559388 0.074 Uiso 1 1 calc R U . . .
H77C H 0.535834 0.319731 0.547139 0.074 Uiso 1 1 calc R U . . .
C82 C 0.49837(11) 0.0980(2) 0.6178(2) 0.0419(11) Uani 1 1 d . . . . .
C63 C 0.67883(13) 0.2439(3) 0.5560(2) 0.0525(14) Uani 1 1 d . . . . .
H63A H 0.665526 0.213194 0.579689 0.079 Uiso 1 1 calc R U . . .
H63B H 0.684027 0.284027 0.585289 0.079 Uiso 1 1 calc R U . . .
H63C H 0.696304 0.217667 0.545590 0.079 Uiso 1 1 calc R U . . .
C48 C 0.75265(10) 0.3475(3) 0.2707(3) 0.0473(13) Uani 1 1 d . . . . .
C46 C 0.66733(13) 0.5205(3) 0.3321(3) 0.0570(15) Uani 1 1 d . . . . .
H46A H 0.658803 0.476214 0.346810 0.086 Uiso 1 1 calc R U . . .
H46B H 0.655701 0.559855 0.347898 0.086 Uiso 1 1 calc R U . . .
H46C H 0.687058 0.524536 0.351595 0.086 Uiso 1 1 calc R U . . .
C47 C 0.68214(13) 0.5925(3) 0.2344(3) 0.0603(16) Uani 1 1 d . . . . .
H47A H 0.701744 0.594593 0.254989 0.090 Uiso 1 1 calc R U . . .
H47B H 0.670670 0.631361 0.251705 0.090 Uiso 1 1 calc R U . . .
H47C H 0.683006 0.596157 0.184618 0.090 Uiso 1 1 calc R U . . .
C30 C 0.52847(12) 0.1738(3) 0.1753(3) 0.0485(13) Uani 1 1 d . . . . .
H30A H 0.544762 0.158565 0.205136 0.073 Uiso 1 1 calc R U . . .
H30B H 0.520110 0.132999 0.151278 0.073 Uiso 1 1 calc R U . . .
H30C H 0.513774 0.195758 0.202899 0.073 Uiso 1 1 calc R U . . .
C11 C 0.72617(12) 0.1233(3) -0.0081(3) 0.0576(16) Uani 1 1 d . . . . .
H11A H 0.723790 0.072478 -0.013596 0.086 Uiso 1 1 calc R U . . .
H11B H 0.746554 0.135673 -0.012366 0.086 Uiso 1 1 calc R U . . .
H11C H 0.714502 0.147633 -0.043586 0.086 Uiso 1 1 calc R U . . .
C49 C 0.75098(13) 0.3370(4) 0.3465(3) 0.0676(18) Uani 1 1 d . . . . .
H49A H 0.748804 0.382683 0.368842 0.101 Uiso 1 1 calc R U . . .
H49B H 0.768704 0.314328 0.364247 0.101 Uiso 1 1 calc R U . . .
H49C H 0.734329 0.307344 0.355949 0.101 Uiso 1 1 calc R U . . .
C80 C 0.59026(11) 0.1785(3) 0.7687(3) 0.0505(13) Uani 1 1 d . . . . .
H80A H 0.578005 0.153995 0.800708 0.076 Uiso 1 1 calc R U . . .
H80B H 0.608961 0.189230 0.791475 0.076 Uiso 1 1 calc R U . . .
H80C H 0.593236 0.148586 0.728941 0.076 Uiso 1 1 calc R U . . .
C51 C 0.77671(11) 0.4016(3) 0.2566(4) 0.069(2) Uani 1 1 d . . . . .
H51A H 0.779657 0.403828 0.207341 0.104 Uiso 1 1 calc R U . . .
H51B H 0.794719 0.387143 0.280463 0.104 Uiso 1 1 calc R U . . .
H51C H 0.770953 0.447887 0.273001 0.104 Uiso 1 1 calc R U . . .
C81 C 0.59655(11) 0.2820(3) 0.6971(3) 0.0541(14) Uani 1 1 d . . . . .
H81A H 0.598147 0.253205 0.655992 0.081 Uiso 1 1 calc R U . . .
H81B H 0.615587 0.286446 0.720297 0.081 Uiso 1 1 calc R U . . .
H81C H 0.589343 0.328747 0.684212 0.081 Uiso 1 1 calc R U . . .
C83 C 0.49838(13) 0.0312(3) 0.6600(3) 0.0556(14) Uani 1 1 d . . . . .
H83A H 0.518013 0.021590 0.678041 0.083 Uiso 1 1 calc R U . . .
H83B H 0.491697 -0.008094 0.631210 0.083 Uiso 1 1 calc R U . . .
H83C H 0.485450 0.036906 0.698036 0.083 Uiso 1 1 calc R U . . .
C85 C 0.51753(16) 0.0875(4) 0.5571(3) 0.077(2) Uani 1 1 d . . . . .
H85A H 0.517508 0.130359 0.529433 0.115 Uiso 1 1 calc R U . . .
H85B H 0.510096 0.048323 0.529101 0.115 Uiso 1 1 calc R U . . .
H85C H 0.537286 0.077000 0.573633 0.115 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
Sb4 Sb1 3.0874(3) . ?
Sb4 Sb2 3.1358(3) . ?
Sb4 Sb3 3.1386(4) . ?
Sb4 Ni2 2.5309(7) . ?
Sb4 Ni4 2.5201(7) . ?
Sb4 Ni1 2.5367(7) . ?
Sb1 Sb2 3.1490(4) . ?
Sb1 Sb3 3.1613(4) . ?
Sb1 Ni2 2.5565(7) . ?
Sb1 Ni1 2.5566(7) . ?
Sb1 Ni3 2.5565(7) . ?
Sb2 Sb3 3.0767(4) . ?
Sb2 Ni2 2.5405(7) . ?
Sb2 Ni4 2.5548(7) . ?
Sb2 Ni3 2.5533(7) . ?
Sb3 Ni4 2.5541(7) . ?
Sb3 Ni1 2.5484(7) . ?
Sb3 Ni3 2.5602(7) . ?
Ni2 C18 2.149(4) . ?
Ni2 C22 2.173(4) . ?
Ni2 C21 2.134(4) . ?
Ni2 C19 2.192(4) . ?
Ni2 C20 2.182(4) . ?
Ni4 C52 2.154(4) . ?
Ni4 C54 2.175(4) . ?
Ni4 C55 2.145(4) . ?
Ni4 C56 2.197(4) . ?
Ni4 C53 2.179(4) . ?
Ni1 C3 2.191(4) . ?
Ni1 C4 2.140(4) . ?
Ni1 C2 2.216(4) . ?
Ni1 C1 2.157(4) . ?
Ni1 C5 2.182(4) . ?
Ni3 C35 2.162(4) . ?
Ni3 C36 2.203(4) . ?
Ni3 C37 2.190(4) . ?
Ni3 C38 2.140(4) . ?
Ni3 C39 2.217(4) . ?
Ni5 C72 2.225(4) . ?
Ni5 C72 2.225(4) 2_656 ?
Ni5 C70 2.308(4) 2_656 ?
Ni5 C70 2.308(4) . ?
Ni5 C71 2.341(5) 2_656 ?
Ni5 C71 2.341(5) . ?
Ni5 C69 2.173(4) 2_656 ?
Ni5 C69 2.173(4) . ?
Ni5 C73 2.182(4) . ?
Ni5 C73 2.182(4) 2_656 ?
C18 H18 0.9500 . ?
C18 C22 1.412(6) . ?
C18 C19 1.436(6) . ?
C22 C21 1.408(6) . ?
C22 C31 1.522(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.437(6) . ?
C35 C39 1.417(7) . ?
C52 H52 0.9500 . ?
C52 C56 1.418(6) . ?
C52 C53 1.435(5) . ?
C54 C55 1.433(6) . ?
C54 C53 1.463(6) . ?
C54 C61 1.542(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.407(6) . ?
C56 C65 1.515(6) . ?
C3 C4 1.450(6) . ?
C3 C2 1.428(7) . ?
C3 C10 1.530(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.437(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.528(6) . ?
C36 C37 1.448(7) . ?
C36 C40 1.541(6) . ?
C53 C57 1.537(6) . ?
C19 C20 1.459(6) . ?
C19 C23 1.541(6) . ?
C2 C1 1.437(6) . ?
C2 C6 1.539(6) . ?
C1 H1 0.9500 . ?
C1 C5 1.408(6) . ?
C37 C38 1.430(6) . ?
C37 C44 1.544(7) . ?
C20 C27 1.533(6) . ?
C5 C14 1.523(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(7) . ?
C39 C48 1.529(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.444(6) . ?
C72 C73 1.415(6) . ?
C31 C33 1.532(6) . ?
C31 C32 1.519(6) . ?
C31 C34 1.547(6) . ?
C70 C71 1.434(7) . ?
C70 C69 1.421(6) . ?
C70 C74 1.542(6) . ?
C57 C59 1.545(6) . ?
C57 C58 1.539(6) . ?
C57 C60 1.529(6) . ?
C65 C66 1.529(6) . ?
C65 C67 1.532(6) . ?
C65 C68 1.543(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 C78 1.537(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C14 1.539(6) . ?
C69 H69 0.9500 . ?
C69 C73 1.405(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C23 C26 1.522(6) . ?
C23 C25 1.541(6) . ?
C23 C24 1.545(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C14 C16 1.536(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C73 C82 1.526(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C61 1.536(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.521(7) . ?
C44 C46 1.547(8) . ?
C44 C47 1.545(7) . ?
C74 C76 1.544(7) . ?
C74 C75 1.524(6) . ?
C74 C77 1.547(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C40 C42 1.548(6) . ?
C40 C41 1.521(6) . ?
C40 C43 1.533(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C61 C62 1.542(7) . ?
C61 C63 1.534(6) . ?
C27 C29 1.533(6) . ?
C27 C28 1.548(6) . ?
C27 C30 1.530(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C6 C8 1.541(7) . ?
C6 C9 1.541(6) . ?
C6 C7 1.528(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.536(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.538(8) . ?
C10 C11 1.553(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C82 1.520(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C78 C79 1.543(7) . ?
C78 C80 1.537(7) . ?
C78 C81 1.536(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.514(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C82 C83 1.518(7) . ?
C82 C85 1.524(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C48 C49 1.503(9) . ?
C48 C51 1.551(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
Sb1 Sb4 Sb2 60.791(8) . . ?
Sb1 Sb4 Sb3 61.022(8) . . ?
Sb2 Sb4 Sb3 58.728(8) . . ?
Ni2 Sb4 Sb1 53.014(15) . . ?
Ni2 Sb4 Sb2 51.945(16) . . ?
Ni2 Sb4 Sb3 99.445(17) . . ?
Ni2 Sb4 Ni1 105.01(2) . . ?
Ni4 Sb4 Sb1 101.537(17) . . ?
Ni4 Sb4 Sb2 52.336(15) . . ?
Ni4 Sb4 Sb3 52.280(16) . . ?
Ni4 Sb4 Ni2 102.03(2) . . ?
Ni4 Sb4 Ni1 102.19(2) . . ?
Ni1 Sb4 Sb1 52.982(15) . . ?
Ni1 Sb4 Sb2 99.249(17) . . ?
Ni1 Sb4 Sb3 52.055(17) . . ?
Sb4 Sb1 Sb2 60.364(8) . . ?
Sb4 Sb1 Sb3 60.288(8) . . ?
Sb2 Sb1 Sb3 58.361(8) . . ?
Ni2 Sb1 Sb4 52.260(15) . . ?
Ni2 Sb1 Sb2 51.616(16) . . ?
Ni2 Sb1 Sb3 98.303(17) . . ?
Ni2 Sb1 Ni1 103.69(2) . . ?
Ni2 Sb1 Ni3 101.59(2) . . ?
Ni1 Sb1 Sb4 52.394(15) . . ?
Ni1 Sb1 Sb2 98.473(17) . . ?
Ni1 Sb1 Sb3 51.621(16) . . ?
Ni3 Sb1 Sb4 100.490(17) . . ?
Ni3 Sb1 Sb2 51.910(17) . . ?
Ni3 Sb1 Sb3 51.894(16) . . ?
Ni3 Sb1 Ni1 101.51(2) . . ?
Sb4 Sb2 Sb1 58.845(8) . . ?
Sb3 Sb2 Sb4 60.681(8) . . ?
Sb3 Sb2 Sb1 61.019(8) . . ?
Ni2 Sb2 Sb4 51.668(15) . . ?
Ni2 Sb2 Sb1 52.071(15) . . ?
Ni2 Sb2 Sb3 100.850(17) . . ?
Ni2 Sb2 Ni4 100.81(2) . . ?
Ni2 Sb2 Ni3 102.12(2) . . ?
Ni4 Sb2 Sb4 51.341(16) . . ?
Ni4 Sb2 Sb1 99.128(17) . . ?
Ni4 Sb2 Sb3 52.961(16) . . ?
Ni3 Sb2 Sb4 99.305(17) . . ?
Ni3 Sb2 Sb1 52.001(17) . . ?
Ni3 Sb2 Sb3 53.112(16) . . ?
Ni3 Sb2 Ni4 105.17(2) . . ?
Sb4 Sb3 Sb1 58.690(8) . . ?
Sb2 Sb3 Sb4 60.591(8) . . ?
Sb2 Sb3 Sb1 60.620(8) . . ?
Ni4 Sb3 Sb4 51.306(16) . . ?
Ni4 Sb3 Sb1 98.828(17) . . ?
Ni4 Sb3 Sb2 52.980(16) . . ?
Ni4 Sb3 Ni3 104.99(2) . . ?
Ni1 Sb3 Sb4 51.720(16) . . ?
Ni1 Sb3 Sb1 51.856(16) . . ?
Ni1 Sb3 Sb2 100.527(17) . . ?
Ni1 Sb3 Ni4 100.93(2) . . ?
Ni1 Sb3 Ni3 101.63(2) . . ?
Ni3 Sb3 Sb4 99.082(17) . . ?
Ni3 Sb3 Sb1 51.789(16) . . ?
Ni3 Sb3 Sb2 52.908(17) . . ?
Sb4 Ni2 Sb1 74.726(18) . . ?
Sb4 Ni2 Sb2 76.387(19) . . ?
Sb2 Ni2 Sb1 76.313(19) . . ?
C18 Ni2 Sb4 165.10(11) . . ?
C18 Ni2 Sb1 119.07(11) . . ?
C18 Ni2 Sb2 111.07(10) . . ?
C18 Ni2 C22 38.13(15) . . ?
C18 Ni2 C19 38.62(15) . . ?
C18 Ni2 C20 64.62(15) . . ?
C22 Ni2 Sb4 129.69(11) . . ?
C22 Ni2 Sb1 154.09(11) . . ?
C22 Ni2 Sb2 99.27(11) . . ?
C22 Ni2 C19 65.00(15) . . ?
C22 Ni2 C20 65.24(15) . . ?
C21 Ni2 Sb4 101.73(11) . . ?
C21 Ni2 Sb1 160.78(11) . . ?
C21 Ni2 Sb2 121.74(11) . . ?
C21 Ni2 C18 63.39(15) . . ?
C21 Ni2 C22 38.14(15) . . ?
C21 Ni2 C19 64.53(16) . . ?
C21 Ni2 C20 38.88(15) . . ?
C19 Ni2 Sb4 136.62(11) . . ?
C19 Ni2 Sb1 104.69(11) . . ?
C19 Ni2 Sb2 146.69(11) . . ?
C20 Ni2 Sb4 103.91(11) . . ?
C20 Ni2 Sb1 122.78(10) . . ?
C20 Ni2 Sb2 160.61(11) . . ?
C20 Ni2 C19 38.98(16) . . ?
Sb4 Ni4 Sb2 76.323(19) . . ?
Sb4 Ni4 Sb3 76.414(19) . . ?
Sb3 Ni4 Sb2 74.059(18) . . ?
C52 Ni4 Sb4 109.19(10) . . ?
C52 Ni4 Sb2 168.57(11) . . ?
C52 Ni4 Sb3 116.65(11) . . ?
C52 Ni4 C54 64.51(15) . . ?
C52 Ni4 C56 38.03(15) . . ?
C52 Ni4 C53 38.68(15) . . ?
C54 Ni4 Sb4 159.60(12) . . ?
C54 Ni4 Sb2 106.75(11) . . ?
C54 Ni4 Sb3 123.97(12) . . ?
C54 Ni4 C56 64.81(15) . . ?
C54 Ni4 C53 39.26(15) . . ?
C55 Ni4 Sb4 120.88(11) . . ?
C55 Ni4 Sb2 105.38(11) . . ?
C55 Ni4 Sb3 162.42(11) . . ?
C55 Ni4 C52 63.19(14) . . ?
C55 Ni4 C54 38.73(16) . . ?
C55 Ni4 C56 37.79(15) . . ?
C55 Ni4 C53 64.76(16) . . ?
C56 Ni4 Sb4 97.90(11) . . ?
C56 Ni4 Sb2 132.67(11) . . ?
C56 Ni4 Sb3 151.27(11) . . ?
C53 Ni4 Sb4 144.89(11) . . ?
C53 Ni4 Sb2 138.17(11) . . ?
C53 Ni4 Sb3 103.50(11) . . ?
C53 Ni4 C56 65.03(15) . . ?
Sb4 Ni1 Sb1 74.624(19) . . ?
Sb4 Ni1 Sb3 76.225(19) . . ?
Sb3 Ni1 Sb1 76.52(2) . . ?
C3 Ni1 Sb4 165.33(11) . . ?
C3 Ni1 Sb1 119.86(11) . . ?
C3 Ni1 Sb3 108.13(13) . . ?
C3 Ni1 C2 37.80(18) . . ?
C4 Ni1 Sb4 127.07(11) . . ?
C4 Ni1 Sb1 157.03(11) . . ?
C4 Ni1 Sb3 99.76(12) . . ?
C4 Ni1 C3 39.09(16) . . ?
C4 Ni1 C2 64.23(16) . . ?
C4 Ni1 C1 63.35(16) . . ?
C4 Ni1 C5 38.25(16) . . ?
C2 Ni1 Sb4 141.18(13) . . ?
C2 Ni1 Sb1 104.74(11) . . ?
C2 Ni1 Sb3 142.29(13) . . ?
C1 Ni1 Sb4 108.00(11) . . ?
C1 Ni1 Sb1 121.53(11) . . ?
C1 Ni1 Sb3 161.91(12) . . ?
C1 Ni1 C3 63.54(17) . . ?
C1 Ni1 C2 38.32(16) . . ?
C1 Ni1 C5 37.86(16) . . ?
C5 Ni1 Sb4 101.09(11) . . ?
C5 Ni1 Sb1 157.49(12) . . ?
C5 Ni1 Sb3 124.56(11) . . ?
C5 Ni1 C3 64.71(15) . . ?
C5 Ni1 C2 64.43(15) . . ?
Sb1 Ni3 Sb3 76.32(2) . . ?
Sb2 Ni3 Sb1 76.09(2) . . ?
Sb2 Ni3 Sb3 73.980(19) . . ?
C35 Ni3 Sb1 114.16(13) . . ?
C35 Ni3 Sb2 167.74(13) . . ?
C35 Ni3 Sb3 114.09(12) . . ?
C35 Ni3 C36 38.42(16) . . ?
C35 Ni3 C37 64.13(17) . . ?
C35 Ni3 C39 37.73(18) . . ?
C36 Ni3 Sb1 101.82(12) . . ?
C36 Ni3 Sb2 135.60(12) . . ?
C36 Ni3 Sb3 149.72(12) . . ?
C36 Ni3 C39 64.02(16) . . ?
C37 Ni3 Sb1 122.73(12) . . ?
C37 Ni3 Sb2 105.06(13) . . ?
C37 Ni3 Sb3 160.56(13) . . ?
C37 Ni3 C36 38.48(18) . . ?
C37 Ni3 C39 64.19(16) . . ?
C38 Ni3 Sb1 161.27(12) . . ?
C38 Ni3 Sb2 105.41(14) . . ?
C38 Ni3 Sb3 122.28(12) . . ?
C38 Ni3 C35 62.67(18) . . ?
C38 Ni3 C36 63.66(17) . . ?
C38 Ni3 C37 38.56(17) . . ?
C38 Ni3 C39 37.26(18) . . ?
C39 Ni3 Sb1 149.14(14) . . ?
C39 Ni3 Sb2 133.76(13) . . ?
C39 Ni3 Sb3 101.96(12) . . ?
C72 Ni5 C72 124.1(2) . 2_656 ?
C72 Ni5 C70 61.22(16) 2_656 2_656 ?
C72 Ni5 C70 161.89(16) 2_656 . ?
C72 Ni5 C70 61.22(16) . . ?
C72 Ni5 C70 161.89(16) . 2_656 ?
C72 Ni5 C71 36.75(16) . . ?
C72 Ni5 C71 157.85(17) . 2_656 ?
C72 Ni5 C71 157.85(16) 2_656 . ?
C72 Ni5 C71 36.75(16) 2_656 2_656 ?
C70 Ni5 C70 120.0(2) 2_656 . ?
C70 Ni5 C71 132.57(16) . 2_656 ?
C70 Ni5 C71 132.57(16) 2_656 . ?
C70 Ni5 C71 35.92(16) 2_656 2_656 ?
C70 Ni5 C71 35.91(16) . . ?
C71 Ni5 C71 164.7(2) . 2_656 ?
C69 Ni5 C72 127.05(16) . 2_656 ?
C69 Ni5 C72 127.05(16) 2_656 . ?
C69 Ni5 C72 61.77(16) 2_656 2_656 ?
C69 Ni5 C72 61.76(16) . . ?
C69 Ni5 C70 36.82(16) . . ?
C69 Ni5 C70 36.82(16) 2_656 2_656 ?
C69 Ni5 C70 131.47(16) 2_656 . ?
C69 Ni5 C70 131.48(16) . 2_656 ?
C69 Ni5 C71 60.84(16) 2_656 2_656 ?
C69 Ni5 C71 60.84(16) . . ?
C69 Ni5 C71 116.77(16) 2_656 . ?
C69 Ni5 C71 116.77(16) . 2_656 ?
C69 Ni5 C69 164.1(2) 2_656 . ?
C69 Ni5 C73 37.65(17) . . ?
C69 Ni5 C73 157.53(17) 2_656 . ?
C69 Ni5 C73 37.65(17) 2_656 2_656 ?
C69 Ni5 C73 157.53(17) . 2_656 ?
C73 Ni5 C72 110.19(16) 2_656 . ?
C73 Ni5 C72 110.19(16) . 2_656 ?
C73 Ni5 C72 37.43(17) 2_656 2_656 ?
C73 Ni5 C72 37.43(17) . . ?
C73 Ni5 C70 62.33(15) 2_656 2_656 ?
C73 Ni5 C70 160.68(16) 2_656 . ?
C73 Ni5 C70 62.33(15) . . ?
C73 Ni5 C70 160.68(16) . 2_656 ?
C73 Ni5 C71 61.95(15) . . ?
C73 Ni5 C71 126.72(16) 2_656 . ?
C73 Ni5 C71 126.72(16) . 2_656 ?
C73 Ni5 C71 61.95(15) 2_656 2_656 ?
C73 Ni5 C73 122.8(2) . 2_656 ?
Ni2 C18 H18 122.8 . . ?
C22 C18 Ni2 71.9(2) . . ?
C22 C18 H18 124.6 . . ?
C22 C18 C19 110.9(4) . . ?
C19 C18 Ni2 72.3(2) . . ?
C19 C18 H18 124.6 . . ?
C18 C22 Ni2 70.0(2) . . ?
C18 C22 C31 126.9(4) . . ?
C21 C22 Ni2 69.4(2) . . ?
C21 C22 C18 105.9(3) . . ?
C21 C22 C31 125.9(4) . . ?
C31 C22 Ni2 135.1(3) . . ?
Ni3 C35 H35 121.2 . . ?
C36 C35 Ni3 72.4(2) . . ?
C36 C35 H35 124.8 . . ?
C39 C35 Ni3 73.2(3) . . ?
C39 C35 H35 124.8 . . ?
C39 C35 C36 110.4(4) . . ?
Ni4 C52 H52 122.8 . . ?
C56 C52 Ni4 72.6(2) . . ?
C56 C52 H52 124.5 . . ?
C56 C52 C53 111.1(3) . . ?
C53 C52 Ni4 71.6(2) . . ?
C53 C52 H52 124.5 . . ?
C55 C54 Ni4 69.5(2) . . ?
C55 C54 C53 106.2(3) . . ?
C55 C54 C61 120.0(4) . . ?
C53 C54 Ni4 70.5(2) . . ?
C53 C54 C61 133.3(4) . . ?
C61 C54 Ni4 130.2(3) . . ?
Ni4 C55 H55 122.3 . . ?
C54 C55 Ni4 71.8(2) . . ?
C54 C55 H55 124.4 . . ?
C56 C55 Ni4 73.1(2) . . ?
C56 C55 C54 111.2(4) . . ?
C56 C55 H55 124.4 . . ?
C52 C56 Ni4 69.3(2) . . ?
C52 C56 C65 127.0(4) . . ?
C55 C56 Ni4 69.1(2) . . ?
C55 C56 C52 105.8(3) . . ?
C55 C56 C65 125.6(4) . . ?
C65 C56 Ni4 137.0(3) . . ?
C4 C3 Ni1 68.6(2) . . ?
C4 C3 C10 119.6(4) . . ?
C2 C3 Ni1 72.0(2) . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 C10 132.9(4) . . ?
C10 C3 Ni1 128.7(3) . . ?
Ni2 C21 H21 122.3 . . ?
C22 C21 Ni2 72.4(2) . . ?
C22 C21 H21 124.4 . . ?
C22 C21 C20 111.2(4) . . ?
C20 C21 Ni2 72.4(2) . . ?
C20 C21 H21 124.4 . . ?
Ni1 C4 H4 121.5 . . ?
C3 C4 Ni1 72.4(2) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 Ni1 72.5(2) . . ?
C5 C4 C3 109.5(4) . . ?
C5 C4 H4 125.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C35 C36 Ni3 69.2(2) . . ?
C35 C36 C37 106.4(4) . . ?
C35 C36 C40 116.5(4) . . ?
C37 C36 Ni3 70.3(2) . . ?
C37 C36 C40 135.3(4) . . ?
C40 C36 Ni3 136.0(3) . . ?
C52 C53 Ni4 69.7(2) . . ?
C52 C53 C54 105.7(4) . . ?
C52 C53 C57 118.4(3) . . ?
C54 C53 Ni4 70.2(2) . . ?
C54 C53 C57 134.6(4) . . ?
C57 C53 Ni4 133.7(3) . . ?
C18 C19 Ni2 69.1(2) . . ?
C18 C19 C20 106.2(4) . . ?
C18 C19 C23 118.8(4) . . ?
C20 C19 Ni2 70.2(2) . . ?
C20 C19 C23 133.5(4) . . ?
C23 C19 Ni2 135.4(3) . . ?
C3 C2 Ni1 70.2(2) . . ?
C3 C2 C1 106.1(4) . . ?
C3 C2 C6 135.1(4) . . ?
C1 C2 Ni1 68.6(2) . . ?
C1 C2 C6 117.6(4) . . ?
C6 C2 Ni1 134.3(3) . . ?
Ni1 C1 H1 122.0 . . ?
C2 C1 Ni1 73.0(2) . . ?
C2 C1 H1 124.5 . . ?
C5 C1 Ni1 72.0(2) . . ?
C5 C1 C2 111.0(4) . . ?
C5 C1 H1 124.5 . . ?
C36 C37 Ni3 71.3(2) . . ?
C36 C37 C44 132.7(4) . . ?
C38 C37 Ni3 68.8(2) . . ?
C38 C37 C36 105.5(4) . . ?
C38 C37 C44 121.1(5) . . ?
C44 C37 Ni3 130.9(3) . . ?
C21 C20 Ni2 68.7(2) . . ?
C21 C20 C19 105.8(4) . . ?
C21 C20 C27 120.9(4) . . ?
C19 C20 Ni2 70.9(2) . . ?
C19 C20 C27 132.9(4) . . ?
C27 C20 Ni2 129.8(3) . . ?
C4 C5 Ni1 69.3(2) . . ?
C4 C5 C14 126.0(4) . . ?
C1 C5 Ni1 70.1(2) . . ?
C1 C5 C4 106.1(4) . . ?
C1 C5 C14 127.1(4) . . ?
C14 C5 Ni1 133.4(3) . . ?
Ni3 C38 H38 120.6 . . ?
C37 C38 Ni3 72.6(3) . . ?
C37 C38 H38 124.0 . . ?
C39 C38 Ni3 74.3(3) . . ?
C39 C38 C37 112.0(4) . . ?
C39 C38 H38 124.0 . . ?
C35 C39 Ni3 69.0(2) . . ?
C35 C39 C48 125.5(5) . . ?
C38 C39 Ni3 68.4(2) . . ?
C38 C39 C35 105.5(4) . . ?
C38 C39 C48 127.1(5) . . ?
C48 C39 Ni3 138.9(3) . . ?
Ni5 C72 H72 120.7 . . ?
C71 C72 Ni5 76.0(3) . . ?
C71 C72 H72 125.3 . . ?
C73 C72 Ni5 69.6(2) . . ?
C73 C72 H72 125.3 . . ?
C73 C72 C71 109.3(4) . . ?
C22 C31 C33 112.4(3) . . ?
C22 C31 C34 107.1(3) . . ?
C33 C31 C34 107.5(3) . . ?
C32 C31 C22 111.7(3) . . ?
C32 C31 C33 109.5(4) . . ?
C32 C31 C34 108.5(3) . . ?
C71 C70 Ni5 73.3(2) . . ?
C71 C70 C74 133.9(4) . . ?
C69 C70 Ni5 66.4(2) . . ?
C69 C70 C71 106.7(4) . . ?
C69 C70 C74 117.7(4) . . ?
C74 C70 Ni5 135.4(3) . . ?
C53 C57 C59 109.9(3) . . ?
C53 C57 C58 108.2(4) . . ?
C58 C57 C59 107.7(4) . . ?
C60 C57 C53 115.1(4) . . ?
C60 C57 C59 105.9(4) . . ?
C60 C57 C58 109.7(4) . . ?
C56 C65 C66 112.0(3) . . ?
C56 C65 C67 112.9(3) . . ?
C56 C65 C68 105.8(3) . . ?
C66 C65 C67 109.4(4) . . ?
C66 C65 C68 108.6(3) . . ?
C67 C65 C68 107.8(3) . . ?
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 . . ?
C72 C71 Ni5 67.2(2) . . ?
C72 C71 C78 120.5(4) . . ?
C70 C71 Ni5 70.8(2) . . ?
C70 C71 C72 106.8(4) . . ?
C70 C71 C78 132.4(4) . . ?
C78 C71 Ni5 131.6(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
Ni5 C69 H69 118.7 . . ?
C70 C69 Ni5 76.8(2) . . ?
C70 C69 H69 124.6 . . ?
C73 C69 Ni5 71.5(2) . . ?
C73 C69 C70 110.8(4) . . ?
C73 C69 H69 124.6 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C23 C25 109.6(3) . . ?
C19 C23 C24 107.8(3) . . ?
C26 C23 C19 116.7(4) . . ?
C26 C23 C25 106.1(4) . . ?
C26 C23 C24 109.1(4) . . ?
C25 C23 C24 107.2(4) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C15 C14 C17 110.4(3) . . ?
C15 C14 C16 108.9(4) . . ?
C5 C14 C15 111.2(3) . . ?
C5 C14 C17 110.3(3) . . ?
C5 C14 C16 107.4(3) . . ?
C16 C14 C17 108.5(3) . . ?
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 . . ?
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 . . ?
C72 C73 Ni5 72.9(2) . . ?
C72 C73 C82 126.0(4) . . ?
C69 C73 Ni5 70.8(2) . . ?
C69 C73 C72 106.4(4) . . ?
C69 C73 C82 125.4(4) . . ?
C82 C73 Ni5 134.5(3) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C37 C44 C46 109.8(4) . . ?
C37 C44 C47 108.2(4) . . ?
C45 C44 C37 114.9(4) . . ?
C45 C44 C46 106.7(4) . . ?
C45 C44 C47 110.7(4) . . ?
C47 C44 C46 106.2(4) . . ?
C70 C74 C76 110.5(4) . . ?
C70 C74 C77 107.4(4) . . ?
C76 C74 C77 105.8(4) . . ?
C75 C74 C70 116.5(4) . . ?
C75 C74 C76 105.8(4) . . ?
C75 C74 C77 110.3(4) . . ?
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 . . ?
C36 C40 C42 106.1(4) . . ?
C41 C40 C36 116.8(4) . . ?
C41 C40 C42 108.2(4) . . ?
C41 C40 C43 105.6(4) . . ?
C43 C40 C36 112.4(4) . . ?
C43 C40 C42 107.4(4) . . ?
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 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C54 C61 C62 109.7(4) . . ?
C64 C61 C54 113.8(4) . . ?
C64 C61 C62 106.8(4) . . ?
C63 C61 C54 109.8(4) . . ?
C63 C61 C64 109.8(4) . . ?
C63 C61 C62 106.7(4) . . ?
C20 C27 C29 114.6(4) . . ?
C20 C27 C28 109.9(4) . . ?
C29 C27 C28 109.3(4) . . ?
C30 C27 C20 110.6(4) . . ?
C30 C27 C29 105.6(4) . . ?
C30 C27 C28 106.5(4) . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 C6 C8 115.9(4) . . ?
C2 C6 C9 107.3(4) . . ?
C8 C6 C9 108.9(4) . . ?
C7 C6 C2 110.7(4) . . ?
C7 C6 C8 106.2(4) . . ?
C7 C6 C9 107.5(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C12 113.0(4) . . ?
C3 C10 C13 111.2(4) . . ?
C3 C10 C11 110.0(4) . . ?
C12 C10 C13 106.0(5) . . ?
C12 C10 C11 109.1(4) . . ?
C13 C10 C11 107.2(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C71 C78 C79 112.7(4) . . ?
C71 C78 C80 111.0(4) . . ?
C80 C78 C79 105.9(4) . . ?
C81 C78 C71 111.1(4) . . ?
C81 C78 C79 110.3(5) . . ?
C81 C78 C80 105.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
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 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C84 C82 C73 110.3(4) . . ?
C84 C82 C85 109.8(5) . . ?
C83 C82 C73 113.5(4) . . ?
C83 C82 C84 108.3(4) . . ?
C83 C82 C85 109.1(5) . . ?
C85 C82 C73 105.8(4) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C48 C51 105.6(4) . . ?
C50 C48 C39 112.7(4) . . ?
C50 C48 C51 108.1(5) . . ?
C49 C48 C39 110.7(5) . . ?
C49 C48 C50 110.4(5) . . ?
C49 C48 C51 109.2(5) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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
Ni2 C18 C22 C21 -60.5(3) . . . . ?
Ni2 C18 C22 C31 132.0(4) . . . . ?
Ni2 C18 C19 C20 60.7(3) . . . . ?
Ni2 C18 C19 C23 -131.3(4) . . . . ?
Ni2 C22 C21 C20 -62.4(3) . . . . ?
Ni2 C22 C31 C33 69.4(5) . . . . ?
Ni2 C22 C31 C32 -54.1(5) . . . . ?
Ni2 C22 C31 C34 -172.7(3) . . . . ?
Ni2 C21 C20 C19 -61.6(3) . . . . ?
Ni2 C21 C20 C27 124.6(4) . . . . ?
Ni2 C19 C20 C21 60.2(3) . . . . ?
Ni2 C19 C20 C27 -127.0(5) . . . . ?
Ni2 C19 C23 C26 66.3(6) . . . . ?
Ni2 C19 C23 C25 -54.3(5) . . . . ?
Ni2 C19 C23 C24 -170.6(3) . . . . ?
Ni2 C20 C27 C29 -36.0(6) . . . . ?
Ni2 C20 C27 C28 -159.6(3) . . . . ?
Ni2 C20 C27 C30 83.1(5) . . . . ?
Ni4 C52 C56 C55 -59.9(3) . . . . ?
Ni4 C52 C56 C65 133.9(4) . . . . ?
Ni4 C52 C53 C54 61.4(3) . . . . ?
Ni4 C52 C53 C57 -129.6(4) . . . . ?
Ni4 C54 C55 C56 62.8(3) . . . . ?
Ni4 C54 C53 C52 -61.0(3) . . . . ?
Ni4 C54 C53 C57 132.6(5) . . . . ?
Ni4 C54 C61 C64 -34.9(6) . . . . ?
Ni4 C54 C61 C62 84.7(5) . . . . ?
Ni4 C54 C61 C63 -158.4(4) . . . . ?
Ni4 C55 C56 C52 60.0(3) . . . . ?
Ni4 C55 C56 C65 -133.6(4) . . . . ?
Ni4 C56 C65 C66 -58.1(5) . . . . ?
Ni4 C56 C65 C67 66.0(5) . . . . ?
Ni4 C56 C65 C68 -176.3(3) . . . . ?
Ni4 C53 C57 C59 -54.4(5) . . . . ?
Ni4 C53 C57 C58 -171.8(3) . . . . ?
Ni4 C53 C57 C60 65.1(5) . . . . ?
Ni1 C3 C4 C5 63.4(3) . . . . ?
Ni1 C3 C2 C1 -59.5(3) . . . . ?
Ni1 C3 C2 C6 133.6(5) . . . . ?
Ni1 C3 C10 C12 -34.4(6) . . . . ?
Ni1 C3 C10 C13 84.7(5) . . . . ?
Ni1 C3 C10 C11 -156.7(4) . . . . ?
Ni1 C4 C5 C1 60.8(3) . . . . ?
Ni1 C4 C5 C14 -129.2(4) . . . . ?
Ni1 C2 C1 C5 -62.4(3) . . . . ?
Ni1 C2 C6 C8 66.8(6) . . . . ?
Ni1 C2 C6 C9 -171.2(4) . . . . ?
Ni1 C2 C6 C7 -54.1(6) . . . . ?
Ni1 C1 C5 C4 -60.3(3) . . . . ?
Ni1 C1 C5 C14 129.9(4) . . . . ?
Ni1 C5 C14 C15 70.7(5) . . . . ?
Ni1 C5 C14 C17 -52.1(5) . . . . ?
Ni1 C5 C14 C16 -170.2(3) . . . . ?
Ni3 C35 C36 C37 60.8(3) . . . . ?
Ni3 C35 C36 C40 -132.1(4) . . . . ?
Ni3 C35 C39 C38 -59.0(3) . . . . ?
Ni3 C35 C39 C48 135.9(4) . . . . ?
Ni3 C36 C37 C38 60.7(3) . . . . ?
Ni3 C36 C37 C44 -128.9(5) . . . . ?
Ni3 C36 C40 C42 -160.0(4) . . . . ?
Ni3 C36 C40 C41 79.3(6) . . . . ?
Ni3 C36 C40 C43 -43.0(6) . . . . ?
Ni3 C37 C38 C39 64.4(3) . . . . ?
Ni3 C37 C44 C45 -43.7(6) . . . . ?
Ni3 C37 C44 C46 76.5(5) . . . . ?
Ni3 C37 C44 C47 -168.0(4) . . . . ?
Ni3 C38 C39 C35 59.4(3) . . . . ?
Ni3 C38 C39 C48 -135.8(4) . . . . ?
Ni3 C39 C48 C50 52.2(8) . . . . ?
Ni3 C39 C48 C49 -71.9(7) . . . . ?
Ni3 C39 C48 C51 170.1(5) . . . . ?
Ni5 C72 C71 C70 -60.1(3) . . . . ?
Ni5 C72 C71 C78 126.1(4) . . . . ?
Ni5 C72 C73 C69 63.4(3) . . . . ?
Ni5 C72 C73 C82 -133.1(4) . . . . ?
Ni5 C70 C71 C72 57.8(3) . . . . ?
Ni5 C70 C71 C78 -129.4(5) . . . . ?
Ni5 C70 C69 C73 -64.1(3) . . . . ?
Ni5 C70 C74 C76 -51.1(6) . . . . ?
Ni5 C70 C74 C75 69.7(6) . . . . ?
Ni5 C70 C74 C77 -166.1(4) . . . . ?
Ni5 C71 C78 C79 -32.9(6) . . . . ?
Ni5 C71 C78 C80 85.7(5) . . . . ?
Ni5 C71 C78 C81 -157.3(4) . . . . ?
Ni5 C69 C73 C72 -64.8(3) . . . . ?
Ni5 C69 C73 C82 131.5(5) . . . . ?
Ni5 C73 C82 C84 62.9(6) . . . . ?
Ni5 C73 C82 C83 -58.8(7) . . . . ?
Ni5 C73 C82 C85 -178.3(4) . . . . ?
C18 C22 C21 Ni2 60.9(3) . . . . ?
C18 C22 C21 C20 -1.5(4) . . . . ?
C18 C22 C31 C33 -29.1(6) . . . . ?
C18 C22 C31 C32 -152.6(4) . . . . ?
C18 C22 C31 C34 88.8(5) . . . . ?
C18 C19 C20 Ni2 -60.0(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C19 C20 C27 173.0(4) . . . . ?
C18 C19 C23 C26 155.0(4) . . . . ?
C18 C19 C23 C25 34.4(5) . . . . ?
C18 C19 C23 C24 -81.9(5) . . . . ?
C22 C18 C19 Ni2 -61.9(3) . . . . ?
C22 C18 C19 C20 -1.2(5) . . . . ?
C22 C18 C19 C23 166.8(3) . . . . ?
C22 C21 C20 Ni2 62.4(3) . . . . ?
C22 C21 C20 C19 0.8(5) . . . . ?
C22 C21 C20 C27 -173.0(4) . . . . ?
C35 C36 C37 Ni3 -60.1(3) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C35 C36 C37 C44 171.0(4) . . . . ?
C35 C36 C40 C42 -73.1(5) . . . . ?
C35 C36 C40 C41 166.2(4) . . . . ?
C35 C36 C40 C43 44.0(5) . . . . ?
C35 C39 C48 C50 -46.3(6) . . . . ?
C35 C39 C48 C49 -170.5(5) . . . . ?
C35 C39 C48 C51 71.5(6) . . . . ?
C52 C56 C65 C66 -157.3(4) . . . . ?
C52 C56 C65 C67 -33.2(5) . . . . ?
C52 C56 C65 C68 84.4(5) . . . . ?
C52 C53 C57 C59 33.9(5) . . . . ?
C52 C53 C57 C58 -83.4(5) . . . . ?
C52 C53 C57 C60 153.5(4) . . . . ?
C54 C55 C56 Ni4 -62.0(3) . . . . ?
C54 C55 C56 C52 -2.0(4) . . . . ?
C54 C55 C56 C65 164.4(4) . . . . ?
C54 C53 C57 C59 -161.0(4) . . . . ?
C54 C53 C57 C58 81.6(6) . . . . ?
C54 C53 C57 C60 -41.5(7) . . . . ?
C55 C54 C53 Ni4 60.7(3) . . . . ?
C55 C54 C53 C52 -0.3(4) . . . . ?
C55 C54 C53 C57 -166.7(4) . . . . ?
C55 C54 C61 C64 -122.5(4) . . . . ?
C55 C54 C61 C62 -2.9(5) . . . . ?
C55 C54 C61 C63 114.0(5) . . . . ?
C55 C56 C65 C66 39.1(5) . . . . ?
C55 C56 C65 C67 163.2(4) . . . . ?
C55 C56 C65 C68 -79.1(5) . . . . ?
C56 C52 C53 Ni4 -62.3(3) . . . . ?
C56 C52 C53 C54 -0.9(4) . . . . ?
C56 C52 C53 C57 168.1(3) . . . . ?
C3 C4 C5 Ni1 -63.3(3) . . . . ?
C3 C4 C5 C1 -2.5(4) . . . . ?
C3 C4 C5 C14 167.4(4) . . . . ?
C3 C2 C1 Ni1 60.5(3) . . . . ?
C3 C2 C1 C5 -1.9(5) . . . . ?
C3 C2 C6 C8 -41.1(7) . . . . ?
C3 C2 C6 C9 80.9(6) . . . . ?
C3 C2 C6 C7 -162.0(5) . . . . ?
C21 C22 C31 C33 165.8(4) . . . . ?
C21 C22 C31 C32 42.3(6) . . . . ?
C21 C22 C31 C34 -76.3(5) . . . . ?
C21 C20 C27 C29 -123.1(4) . . . . ?
C21 C20 C27 C28 113.3(5) . . . . ?
C21 C20 C27 C30 -3.9(6) . . . . ?
C4 C3 C2 Ni1 59.8(3) . . . . ?
C4 C3 C2 C1 0.3(4) . . . . ?
C4 C3 C2 C6 -166.6(4) . . . . ?
C4 C3 C10 C12 -119.6(5) . . . . ?
C4 C3 C10 C13 -0.5(6) . . . . ?
C4 C3 C10 C11 118.1(5) . . . . ?
C4 C5 C14 C15 165.5(4) . . . . ?
C4 C5 C14 C17 42.7(5) . . . . ?
C4 C5 C14 C16 -75.4(5) . . . . ?
C36 C35 C39 Ni3 63.3(3) . . . . ?
C36 C35 C39 C38 4.3(5) . . . . ?
C36 C35 C39 C48 -160.8(4) . . . . ?
C36 C37 C38 Ni3 -62.3(3) . . . . ?
C36 C37 C38 C39 2.2(5) . . . . ?
C36 C37 C44 C45 59.0(7) . . . . ?
C36 C37 C44 C46 179.3(4) . . . . ?
C36 C37 C44 C47 -65.3(7) . . . . ?
C53 C52 C56 Ni4 61.7(3) . . . . ?
C53 C52 C56 C55 1.8(4) . . . . ?
C53 C52 C56 C65 -164.4(4) . . . . ?
C53 C54 C55 Ni4 -61.4(3) . . . . ?
C53 C54 C55 C56 1.5(4) . . . . ?
C53 C54 C61 C64 66.4(6) . . . . ?
C53 C54 C61 C62 -174.0(4) . . . . ?
C53 C54 C61 C63 -57.1(7) . . . . ?
C19 C18 C22 Ni2 62.1(3) . . . . ?
C19 C18 C22 C21 1.6(4) . . . . ?
C19 C18 C22 C31 -165.8(4) . . . . ?
C19 C20 C27 C29 65.0(6) . . . . ?
C19 C20 C27 C28 -58.5(6) . . . . ?
C19 C20 C27 C30 -175.8(4) . . . . ?
C2 C3 C4 Ni1 -62.1(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C10 C12 67.4(7) . . . . ?
C2 C3 C10 C13 -173.5(5) . . . . ?
C2 C3 C10 C11 -54.9(6) . . . . ?
C2 C1 C5 Ni1 63.0(3) . . . . ?
C2 C1 C5 C4 2.8(5) . . . . ?
C2 C1 C5 C14 -167.0(4) . . . . ?
C1 C2 C6 C8 153.2(4) . . . . ?
C1 C2 C6 C9 -84.9(5) . . . . ?
C1 C2 C6 C7 32.2(5) . . . . ?
C1 C5 C14 C15 -26.6(5) . . . . ?
C1 C5 C14 C17 -149.5(4) . . . . ?
C1 C5 C14 C16 92.5(5) . . . . ?
C37 C36 C40 C42 89.2(6) . . . . ?
C37 C36 C40 C41 -31.5(7) . . . . ?
C37 C36 C40 C43 -153.7(5) . . . . ?
C37 C38 C39 Ni3 -63.4(3) . . . . ?
C37 C38 C39 C35 -4.0(5) . . . . ?
C37 C38 C39 C48 160.8(4) . . . . ?
C20 C19 C23 C26 -41.0(7) . . . . ?
C20 C19 C23 C25 -161.6(4) . . . . ?
C20 C19 C23 C24 82.0(5) . . . . ?
C38 C37 C44 C45 -131.8(5) . . . . ?
C38 C37 C44 C46 -11.5(6) . . . . ?
C38 C37 C44 C47 103.9(5) . . . . ?
C38 C39 C48 C50 151.7(5) . . . . ?
C38 C39 C48 C49 27.6(7) . . . . ?
C38 C39 C48 C51 -90.5(6) . . . . ?
C39 C35 C36 Ni3 -63.8(3) . . . . ?
C39 C35 C36 C37 -3.1(5) . . . . ?
C39 C35 C36 C40 164.0(4) . . . . ?
C72 C71 C78 C79 -118.5(5) . . . . ?
C72 C71 C78 C80 0.2(6) . . . . ?
C72 C71 C78 C81 117.1(5) . . . . ?
C72 C73 C82 C84 164.7(4) . . . . ?
C72 C73 C82 C83 43.0(7) . . . . ?
C72 C73 C82 C85 -76.5(6) . . . . ?
C31 C22 C21 Ni2 -131.5(4) . . . . ?
C31 C22 C21 C20 166.1(4) . . . . ?
C70 C71 C78 C79 69.5(7) . . . . ?
C70 C71 C78 C80 -171.8(5) . . . . ?
C70 C71 C78 C81 -54.9(7) . . . . ?
C70 C69 C73 Ni5 67.4(3) . . . . ?
C70 C69 C73 C72 2.6(5) . . . . ?
C70 C69 C73 C82 -161.1(4) . . . . ?
C71 C72 C73 Ni5 -66.2(3) . . . . ?
C71 C72 C73 C69 -2.8(5) . . . . ?
C71 C72 C73 C82 160.7(4) . . . . ?
C71 C70 C69 Ni5 62.7(3) . . . . ?
C71 C70 C69 C73 -1.4(5) . . . . ?
C71 C70 C74 C76 -165.1(5) . . . . ?
C71 C70 C74 C75 -44.3(7) . . . . ?
C71 C70 C74 C77 79.9(6) . . . . ?
C69 C70 C71 Ni5 -58.2(3) . . . . ?
C69 C70 C71 C72 -0.4(5) . . . . ?
C69 C70 C71 C78 172.4(5) . . . . ?
C69 C70 C74 C76 32.4(5) . . . . ?
C69 C70 C74 C75 153.2(4) . . . . ?
C69 C70 C74 C77 -82.5(5) . . . . ?
C69 C73 C82 C84 -34.7(6) . . . . ?
C69 C73 C82 C83 -156.4(5) . . . . ?
C69 C73 C82 C85 84.0(6) . . . . ?
C23 C19 C20 Ni2 134.6(5) . . . . ?
C23 C19 C20 C21 -165.2(4) . . . . ?
C23 C19 C20 C27 7.6(8) . . . . ?
C73 C72 C71 Ni5 62.1(3) . . . . ?
C73 C72 C71 C70 2.0(5) . . . . ?
C73 C72 C71 C78 -171.8(4) . . . . ?
C44 C37 C38 Ni3 126.0(4) . . . . ?
C44 C37 C38 C39 -169.6(4) . . . . ?
C74 C70 C71 Ni5 138.0(5) . . . . ?
C74 C70 C71 C72 -164.2(4) . . . . ?
C74 C70 C71 C78 8.6(8) . . . . ?
C74 C70 C69 Ni5 -130.4(4) . . . . ?
C74 C70 C69 C73 165.5(4) . . . . ?
C40 C36 C37 Ni3 136.4(5) . . . . ?
C40 C36 C37 C38 -162.9(5) . . . . ?
C40 C36 C37 C44 7.5(8) . . . . ?
C61 C54 C55 Ni4 125.4(4) . . . . ?
C61 C54 C55 C56 -171.8(4) . . . . ?
C61 C54 C53 Ni4 -127.3(5) . . . . ?
C61 C54 C53 C52 171.6(4) . . . . ?
C61 C54 C53 C57 5.3(8) . . . . ?
C6 C2 C1 Ni1 -130.0(3) . . . . ?
C6 C2 C1 C5 167.6(3) . . . . ?
C10 C3 C4 Ni1 123.3(4) . . . . ?
C10 C3 C4 C5 -173.3(4) . . . . ?
C10 C3 C2 Ni1 -126.6(5) . . . . ?
C10 C3 C2 C1 173.9(4) . . . . ?
C10 C3 C2 C6 7.1(8) . . . . ?

_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 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.463
