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

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

data_final
_database_code_depnum_ccdc_archive 'CCDC 2078143'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Sb, 0.172(Br), 0.828(Cl)'
_chemical_formula_sum            'C30 H46 Br0.17 Cl0.83 Sb'
_chemical_formula_weight         571.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   13.211(2)
_cell_length_b                   9.615(2)
_cell_length_c                   23.311(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.76(2)
_cell_angle_gamma                90
_cell_volume                     2946.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9729
_cell_measurement_theta_min      2.718
_cell_measurement_theta_max      26.562

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85505
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         26.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6120
_reflns_number_gt                5611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+1.8760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6120
_refine_ls_number_parameters     351
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.5711(4) -0.0188(5) 0.3466(2) 0.0186(5) Uani 0.802(2) 1 d D U P A 1
Br1 Br 0.5628(10) -0.0205(11) 0.3503(5) 0.0198(10) Uani 0.1409(14) 1 d D U P A
1
Sb1 Sb 0.59363(2) 0.22205(2) 0.37775(2) 0.01364(5) Uani 0.9426(10) 1 d D U P A
1
Br1' Br 0.6848(4) 0.3205(6) 0.43999(19) 0.0439(18) Uani 0.0312(15) 1 d D U P A
2
Cl1' Cl 0.6848(4) 0.3205(6) 0.43999(19) 0.0439(18) Uani 0.026(2) 1 d D U P A 2
Sb1' Sb 0.5675(3) 0.1882(4) 0.36864(12) 0.01364(5) Uani 0.0574(10) 1 d D U P A
2
C1 C 0.44622(12) 0.30108(16) 0.39886(6) 0.0154(3) Uani 1 1 d D . . . .
C2 C 0.36638(12) 0.22272(16) 0.41849(6) 0.0161(3) Uani 1 1 d D . . . .
C6 C 0.43809(12) 0.44735(16) 0.39645(6) 0.0170(3) Uani 1 1 d D . . . .
C7 C 0.37210(12) 0.06524(16) 0.42661(7) 0.0189(3) Uani 1 1 d . U . . .
H7 H 0.443484 0.036553 0.421735 0.023 Uiso 1 1 calc R U . . .
C8 C 0.30274(14) -0.01162(19) 0.38101(8) 0.0279(4) Uani 1 1 d . U . . .
H8A H 0.321654 0.012176 0.342623 0.042 Uiso 1 1 calc R U . . .
H8B H 0.231958 0.015617 0.383922 0.042 Uiso 1 1 calc R U . . .
H8C H 0.309993 -0.112108 0.387147 0.042 Uiso 1 1 calc R U . . .
C9 C 0.35022(16) 0.02055(19) 0.48720(8) 0.0307(4) Uani 1 1 d . U . . .
H9A H 0.279125 0.041082 0.492570 0.046 Uiso 1 1 calc R U . . .
H9B H 0.395066 0.071505 0.515947 0.046 Uiso 1 1 calc R U . . .
H9C H 0.362469 -0.079526 0.491856 0.046 Uiso 1 1 calc R U . . .
C3 C 0.27866(12) 0.29124(17) 0.43194(6) 0.0183(3) Uani 1 1 d D U . . .
H3 H 0.224203 0.237887 0.444129 0.022 Uiso 1 1 calc R U . . .
C4 C 0.26828(12) 0.43478(17) 0.42810(6) 0.0188(3) Uani 1 1 d D U . . .
C5 C 0.34901(12) 0.51025(17) 0.41052(7) 0.0187(3) Uani 1 1 d D U . . .
H5 H 0.343329 0.608606 0.407982 0.022 Uiso 1 1 calc R U . . .
C10 C 0.17642(16) 0.5128(3) 0.44611(19) 0.0229(6) Uani 0.930(4) 1 d D U P B 1
H10 H 0.169990 0.600191 0.422791 0.027 Uiso 0.930(4) 1 calc R U P B 1
C11 C 0.07680(18) 0.4346(3) 0.43404(11) 0.0271(6) Uani 0.930(4) 1 d D U P B 1
H11A H 0.069143 0.403388 0.393812 0.041 Uiso 0.930(4) 1 calc R U P B 1
H11B H 0.020112 0.496096 0.440887 0.041 Uiso 0.930(4) 1 calc R U P B 1
H11C H 0.076802 0.353680 0.459623 0.041 Uiso 0.930(4) 1 calc R U P B 1
C12 C 0.19542(15) 0.5560(2) 0.50896(8) 0.0340(6) Uani 0.930(4) 1 d D U P B 1
H12A H 0.258967 0.609064 0.514826 0.051 Uiso 0.930(4) 1 calc R U P B 1
H12B H 0.200674 0.472947 0.533431 0.051 Uiso 0.930(4) 1 calc R U P B 1
H12C H 0.138889 0.613973 0.519157 0.051 Uiso 0.930(4) 1 calc R U P B 1
C10' C 0.1681(17) 0.503(3) 0.440(3) 0.023(3) Uani 0.070(4) 1 d D U P B 2
H10' H 0.171067 0.483367 0.482508 0.027 Uiso 0.070(4) 1 calc R U P B 2
C11' C 0.074(2) 0.418(5) 0.420(2) 0.0271(6) Uani 0.070(4) 1 d D U P B 2
H11D H 0.063979 0.417709 0.377955 0.041 Uiso 0.070(4) 1 calc R U P B 2
H11E H 0.014331 0.459041 0.435452 0.041 Uiso 0.070(4) 1 calc R U P B 2
H11F H 0.083041 0.322203 0.434227 0.041 Uiso 0.070(4) 1 calc R U P B 2
C12' C 0.1559(19) 0.647(2) 0.4419(12) 0.031(4) Uani 0.070(4) 1 d D U P B 2
H12D H 0.100574 0.670048 0.465330 0.047 Uiso 0.070(4) 1 calc R U P B 2
H12E H 0.139475 0.682503 0.402693 0.047 Uiso 0.070(4) 1 calc R U P B 2
H12F H 0.219209 0.689980 0.459017 0.047 Uiso 0.070(4) 1 calc R U P B 2
C13 C 0.52353(13) 0.54263(16) 0.38082(7) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.583409 0.482473 0.375016 0.024 Uiso 1 1 calc R U . . .
C14 C 0.55634(14) 0.64341(18) 0.43017(7) 0.0249(4) Uani 1 1 d . . . . .
H14A H 0.617094 0.694357 0.421284 0.037 Uiso 1 1 calc R U . . .
H14B H 0.571734 0.590926 0.466019 0.037 Uiso 1 1 calc R U . . .
H14C H 0.501170 0.709363 0.434740 0.037 Uiso 1 1 calc R U . . .
C15 C 0.49484(15) 0.62075(18) 0.32443(7) 0.0268(4) Uani 1 1 d . . . . .
H15A H 0.477520 0.553774 0.293293 0.040 Uiso 1 1 calc R U . . .
H15B H 0.552485 0.677783 0.315163 0.040 Uiso 1 1 calc R U . . .
H15C H 0.436101 0.680780 0.328664 0.040 Uiso 1 1 calc R U . . .
C16 C 0.58949(12) 0.29695(15) 0.28962(6) 0.0140(3) Uani 1 1 d D . . . .
C17 C 0.67649(11) 0.36663(16) 0.27438(6) 0.0155(3) Uani 1 1 d D . . . .
C18 C 0.67721(12) 0.41688(16) 0.21819(6) 0.0167(3) Uani 1 1 d . . . . .
H18 H 0.736198 0.463263 0.207810 0.020 Uiso 1 1 calc R U . . .
C19 C 0.59458(12) 0.40119(16) 0.17709(6) 0.0182(3) Uani 1 1 d . . . . .
C20 C 0.50951(12) 0.33150(17) 0.19285(6) 0.0179(3) Uani 1 1 d . . . . .
H20 H 0.452454 0.320034 0.165035 0.022 Uiso 1 1 calc R U . . .
C21 C 0.50502(11) 0.27774(16) 0.24818(6) 0.0149(3) Uani 1 1 d D . . . .
C22 C 0.77237(12) 0.39046(17) 0.31567(7) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.758761 0.354071 0.354339 0.024 Uiso 1 1 calc R U . . .
C23 C 0.79930(13) 0.54441(19) 0.32277(8) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.816824 0.581788 0.285923 0.040 Uiso 1 1 calc R U . . .
H23B H 0.857504 0.554933 0.351988 0.040 Uiso 1 1 calc R U . . .
H23C H 0.740834 0.595280 0.334949 0.040 Uiso 1 1 calc R U . . .
C24 C 0.86226(13) 0.30931(18) 0.29638(9) 0.0291(4) Uani 1 1 d . . . . .
H24A H 0.844566 0.210466 0.292982 0.044 Uiso 1 1 calc R U . . .
H24B H 0.921436 0.320978 0.324859 0.044 Uiso 1 1 calc R U . . .
H24C H 0.878506 0.344363 0.258903 0.044 Uiso 1 1 calc R U . . .
C25 C 0.59979(13) 0.45636(18) 0.11615(7) 0.0236(4) Uani 1 1 d . . . . .
H25 H 0.658222 0.522764 0.117332 0.028 Uiso 1 1 calc R U . . .
C26 C 0.50419(15) 0.5350(2) 0.09310(8) 0.0331(4) Uani 1 1 d . . . . .
H26A H 0.516001 0.581915 0.057047 0.050 Uiso 1 1 calc R U . . .
H26B H 0.487509 0.604214 0.121535 0.050 Uiso 1 1 calc R U . . .
H26C H 0.447541 0.469438 0.085873 0.050 Uiso 1 1 calc R U . . .
C27 C 0.62091(17) 0.3381(2) 0.07513(8) 0.0386(5) Uani 1 1 d . . . . .
H27A H 0.624492 0.375529 0.036282 0.058 Uiso 1 1 calc R U . . .
H27B H 0.566025 0.269322 0.074273 0.058 Uiso 1 1 calc R U . . .
H27C H 0.685743 0.293624 0.088539 0.058 Uiso 1 1 calc R U . . .
C28 C 0.40904(12) 0.19984(16) 0.26028(7) 0.0176(3) Uani 1 1 d . . . . .
H28 H 0.419857 0.164802 0.300818 0.021 Uiso 1 1 calc R U . . .
C29 C 0.39083(14) 0.07331(19) 0.22093(7) 0.0277(4) Uani 1 1 d . . . . .
H29A H 0.376999 0.104271 0.180856 0.041 Uiso 1 1 calc R U . . .
H29B H 0.332405 0.020601 0.232075 0.041 Uiso 1 1 calc R U . . .
H29C H 0.451414 0.013900 0.224622 0.041 Uiso 1 1 calc R U . . .
C30 C 0.31580(13) 0.2950(2) 0.25620(8) 0.0269(4) Uani 1 1 d . . . . .
H30A H 0.303952 0.333022 0.217098 0.040 Uiso 1 1 calc R U . . .
H30B H 0.327613 0.371380 0.283901 0.040 Uiso 1 1 calc R U . . .
H30C H 0.256108 0.241562 0.264994 0.040 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
Cl1 Sb1 2.436(4) . ?
Br1 Sb1 2.441(11) . ?
Sb1 C16 2.1725(15) . ?
Sb1 C1 2.1918(16) . ?
Br1' Sb1' 2.504(6) . ?
Sb1' C1 2.114(3) . ?
Sb1' C16 2.163(3) . ?
C1 C2 1.409(2) . ?
C1 C6 1.411(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.527(2) . ?
C6 C5 1.391(2) . ?
C6 C13 1.526(2) . ?
C7 C8 1.523(2) . ?
C7 C9 1.531(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.386(2) . ?
C4 C10 1.521(3) . ?
C4 C10' 1.529(16) . ?
C10 C11 1.517(3) . ?
C10 C12 1.519(4) . ?
C10' C12' 1.40(4) . ?
C10' C11' 1.522(18) . ?
C13 C15 1.528(2) . ?
C13 C14 1.533(2) . ?
C16 C17 1.406(2) . ?
C16 C21 1.413(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.529(2) . ?
C18 C19 1.387(2) . ?
C19 C20 1.389(2) . ?
C19 C25 1.524(2) . ?
C20 C21 1.396(2) . ?
C21 C28 1.523(2) . ?
C22 C24 1.526(2) . ?
C22 C23 1.527(2) . ?
C25 C26 1.523(2) . ?
C25 C27 1.529(3) . ?
C28 C29 1.528(2) . ?
C28 C30 1.530(2) . ?

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
C16 Sb1 C1 99.13(6) . . ?
C16 Sb1 Cl1 92.43(13) . . ?
C1 Sb1 Cl1 108.15(13) . . ?
C16 Sb1 Br1 94.7(3) . . ?
C1 Sb1 Br1 105.1(3) . . ?
Cl1 Sb1 Br1 3.5(4) . . ?
C1 Sb1' C16 101.93(12) . . ?
C1 Sb1' Br1' 87.54(19) . . ?
C16 Sb1' Br1' 101.14(19) . . ?
C2 C1 C6 119.28(14) . . ?
C2 C1 Sb1' 116.80(15) . . ?
C6 C1 Sb1' 123.75(15) . . ?
C2 C1 Sb1 126.75(11) . . ?
C6 C1 Sb1 113.73(11) . . ?
C3 C2 C1 119.07(14) . . ?
C3 C2 C7 118.17(14) . . ?
C1 C2 C7 122.75(14) . . ?
C5 C6 C1 119.13(14) . . ?
C5 C6 C13 117.30(14) . . ?
C1 C6 C13 123.54(14) . . ?
C8 C7 C2 112.07(14) . . ?
C8 C7 C9 110.58(14) . . ?
C2 C7 C9 112.40(13) . . ?
C4 C3 C2 122.23(15) . . ?
C5 C4 C3 117.75(15) . . ?
C5 C4 C10 118.85(18) . . ?
C3 C4 C10 123.26(19) . . ?
C5 C4 C10' 122.5(15) . . ?
C3 C4 C10' 119.7(14) . . ?
C4 C5 C6 122.44(15) . . ?
C11 C10 C12 111.8(3) . . ?
C11 C10 C4 113.9(2) . . ?
C12 C10 C4 110.0(2) . . ?
C12' C10' C11' 117(3) . . ?
C12' C10' C4 122(2) . . ?
C11' C10' C4 114(2) . . ?
C6 C13 C15 112.01(14) . . ?
C6 C13 C14 111.13(13) . . ?
C15 C13 C14 111.21(14) . . ?
C17 C16 C21 119.94(13) . . ?
C17 C16 Sb1' 128.92(15) . . ?
C21 C16 Sb1' 110.79(15) . . ?
C17 C16 Sb1 116.94(11) . . ?
C21 C16 Sb1 123.12(11) . . ?
C18 C17 C16 118.96(14) . . ?
C18 C17 C22 117.07(13) . . ?
C16 C17 C22 123.98(13) . . ?
C19 C18 C17 122.09(14) . . ?
C18 C19 C20 118.13(14) . . ?
C18 C19 C25 120.00(14) . . ?
C20 C19 C25 121.84(14) . . ?
C19 C20 C21 122.22(14) . . ?
C20 C21 C16 118.64(14) . . ?
C20 C21 C28 117.79(13) . . ?
C16 C21 C28 123.56(13) . . ?
C24 C22 C23 110.35(14) . . ?
C24 C22 C17 110.97(13) . . ?
C23 C22 C17 112.50(13) . . ?
C26 C25 C19 112.84(14) . . ?
C26 C25 C27 110.21(15) . . ?
C19 C25 C27 110.61(14) . . ?
C21 C28 C29 111.36(13) . . ?
C21 C28 C30 112.00(13) . . ?
C29 C28 C30 111.20(14) . . ?

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
C6 C1 C2 C3 3.6(2) . . . . ?
Sb1' C1 C2 C3 -171.90(15) . . . . ?
Sb1 C1 C2 C3 177.66(11) . . . . ?
C6 C1 C2 C7 -175.45(14) . . . . ?
Sb1' C1 C2 C7 9.0(2) . . . . ?
Sb1 C1 C2 C7 -1.4(2) . . . . ?
C2 C1 C6 C5 -3.5(2) . . . . ?
Sb1' C1 C6 C5 171.72(16) . . . . ?
Sb1 C1 C6 C5 -178.25(11) . . . . ?
C2 C1 C6 C13 174.61(14) . . . . ?
Sb1' C1 C6 C13 -10.2(2) . . . . ?
Sb1 C1 C6 C13 -0.16(19) . . . . ?
C3 C2 C7 C8 72.44(18) . . . . ?
C1 C2 C7 C8 -108.46(17) . . . . ?
C3 C2 C7 C9 -52.8(2) . . . . ?
C1 C2 C7 C9 126.27(16) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C7 C2 C3 C4 177.39(14) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C2 C3 C4 C10 -176.0(2) . . . . ?
C2 C3 C4 C10' 177(3) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C10 C4 C5 C6 176.3(2) . . . . ?
C10' C4 C5 C6 -176(3) . . . . ?
C1 C6 C5 C4 1.4(2) . . . . ?
C13 C6 C5 C4 -176.80(14) . . . . ?
C5 C4 C10 C11 149.3(3) . . . . ?
C3 C4 C10 C11 -35.2(4) . . . . ?
C5 C4 C10 C12 -84.4(3) . . . . ?
C3 C4 C10 C12 91.2(2) . . . . ?
C5 C4 C10' C12' -9(7) . . . . ?
C3 C4 C10' C12' 174(4) . . . . ?
C5 C4 C10' C11' 141(3) . . . . ?
C3 C4 C10' C11' -36(6) . . . . ?
C5 C6 C13 C15 -66.73(18) . . . . ?
C1 C6 C13 C15 115.14(17) . . . . ?
C5 C6 C13 C14 58.34(19) . . . . ?
C1 C6 C13 C14 -119.79(16) . . . . ?
C21 C16 C17 C18 0.5(2) . . . . ?
Sb1' C16 C17 C18 173.00(15) . . . . ?
Sb1 C16 C17 C18 -179.88(11) . . . . ?
C21 C16 C17 C22 -178.89(14) . . . . ?
Sb1' C16 C17 C22 -6.4(2) . . . . ?
Sb1 C16 C17 C22 0.7(2) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C22 C17 C18 C19 179.98(15) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C17 C18 C19 C25 -179.23(15) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C25 C19 C20 C21 178.45(15) . . . . ?
C19 C20 C21 C16 0.9(2) . . . . ?
C19 C20 C21 C28 -178.41(14) . . . . ?
C17 C16 C21 C20 -1.2(2) . . . . ?
Sb1' C16 C21 C20 -174.97(14) . . . . ?
Sb1 C16 C21 C20 179.20(11) . . . . ?
C17 C16 C21 C28 178.08(14) . . . . ?
Sb1' C16 C21 C28 4.3(2) . . . . ?
Sb1 C16 C21 C28 -1.5(2) . . . . ?
C18 C17 C22 C24 -65.78(19) . . . . ?
C16 C17 C22 C24 113.65(17) . . . . ?
C18 C17 C22 C23 58.41(19) . . . . ?
C16 C17 C22 C23 -122.16(16) . . . . ?
C18 C19 C25 C26 -134.89(17) . . . . ?
C20 C19 C25 C26 46.8(2) . . . . ?
C18 C19 C25 C27 101.13(19) . . . . ?
C20 C19 C25 C27 -77.2(2) . . . . ?
C20 C21 C28 C29 60.08(19) . . . . ?
C16 C21 C28 C29 -119.24(16) . . . . ?
C20 C21 C28 C30 -65.14(18) . . . . ?
C16 C21 C28 C30 115.54(16) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2078144'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H48 Cl3 Mg2 O6), Br3.42 Cl4.58 Sb2'
_chemical_formula_sum            'C48 H96 Br3.42 Cl10.58 Mg4 O12 Sb2'
_chemical_formula_weight         1854.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0298 0.0220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.492(2)
_cell_length_b                   12.810(2)
_cell_length_c                   13.501(3)
_cell_angle_alpha                97.01(2)
_cell_angle_beta                 107.72(2)
_cell_angle_gamma                98.91(2)
_cell_volume                     1839.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.2625
_cell_measurement_theta_max      20.4225

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    1.623
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68068
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.291
_diffrn_reflns_theta_max         20.589
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7593
_reflns_number_gt                6137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+1.4841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7593
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1741
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.32621(2) 1.01101(2) 0.88517(2) 0.02192(6) Uani 1 1 d D . . . .
Cl1 Cl 0.4278(4) 1.1871(3) 0.8889(3) 0.0270(4) Uani 0.891(2) 1 d D . P A 1
Cl2 Cl 0.1430(3) 1.0809(4) 0.9119(2) 0.0248(5) Uani 0.842(2) 1 d D . P A 1
Br3 Br 0.22764(18) 0.9742(2) 0.68028(16) 0.0314(3) Uani 0.672(2) 1 d D . P A 1
Br4 Br 0.54857(15) 0.94252(14) 0.87162(8) 0.0255(2) Uani 0.769(2) 1 d . . P A 1
Br1 Br 0.4328(14) 1.1984(10) 0.8740(11) 0.0270(4) Uani 0.109(2) 1 d D . P A 2
Br2 Br 0.1265(8) 1.0800(9) 0.8888(6) 0.0248(5) Uani 0.158(2) 1 d D . P A 2
Cl3 Cl 0.2460(11) 0.9708(13) 0.6902(9) 0.0314(3) Uani 0.328(2) 1 d D . P A 2
Cl4 Cl 0.5597(14) 0.9452(13) 0.8913(9) 0.0255(2) Uani 0.231(2) 1 d . . P A 2
Mg1 Mg 0.84894(7) 0.62783(7) 0.78135(6) 0.01482(18) Uani 1 1 d D . . . .
Mg2 Mg 0.78099(8) 0.41004(7) 0.62032(6) 0.01829(19) Uani 1 1 d D . . . .
Cl5 Cl 0.95570(6) 0.56746(5) 0.65399(5) 0.01941(14) Uani 1 1 d . . . . .
Cl6 Cl 0.83700(6) 0.43782(5) 0.81540(5) 0.01897(14) Uani 1 1 d . . . . .
Cl7 Cl 0.65297(6) 0.55329(5) 0.63216(5) 0.02008(14) Uani 1 1 d . . . . .
O1 O 1.01950(15) 0.69079(13) 0.89498(13) 0.0167(4) Uani 1 1 d D . . . .
C1 C 1.1219(2) 0.6337(2) 0.9259(2) 0.0208(6) Uani 1 1 d D . . . .
H1A H 1.137087 0.598648 0.862728 0.025 Uiso 1 1 calc R U . . .
H1AB H 1.102559 0.578107 0.966621 0.025 Uiso 1 1 calc R U . . .
C2 C 1.2344(2) 0.7185(2) 0.9934(2) 0.0264(6) Uani 1 1 d D . . . .
H2A H 1.282352 0.748741 0.950090 0.032 Uiso 1 1 calc R U . . .
H2AB H 1.290091 0.688946 1.049706 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1761(3) 0.8022(2) 1.0394(2) 0.0274(6) Uani 1 1 d D . . . .
H3A H 1.153533 0.781443 1.100465 0.033 Uiso 1 1 calc R U . . .
H3AB H 1.232980 0.873541 1.061800 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0615(3) 0.8022(2) 0.9475(2) 0.0241(6) Uani 1 1 d D . . . .
H4A H 0.996647 0.827820 0.972557 0.029 Uiso 1 1 calc R U . . .
H4AB H 1.082386 0.848672 0.899321 0.029 Uiso 1 1 calc R U . . .
O2 O 0.76879(15) 0.66043(14) 0.89741(12) 0.0159(4) Uani 1 1 d D . . . .
C5 C 0.8199(2) 0.6366(2) 1.00331(18) 0.0177(5) Uani 1 1 d D . . . .
H5A H 0.864475 0.703502 1.054642 0.021 Uiso 1 1 calc R U . . .
H5AB H 0.879020 0.587853 1.004115 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7087(3) 0.5829(2) 1.0313(2) 0.0273(7) Uani 1 1 d D . . . .
H6A H 0.720218 0.512053 1.050411 0.033 Uiso 1 1 calc R U . . .
H6AB H 0.697853 0.628348 1.091262 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5968(3) 0.5701(2) 0.9314(2) 0.0259(6) Uani 1 1 d D . . . .
H7A H 0.580789 0.499048 0.886049 0.031 Uiso 1 1 calc R U . . .
H7AB H 0.520777 0.579140 0.948620 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6379(2) 0.6598(2) 0.8787(2) 0.0199(6) Uani 1 1 d D . . . .
H8A H 0.590672 0.645143 0.801995 0.024 Uiso 1 1 calc R U . . .
H8AB H 0.625922 0.729346 0.910695 0.024 Uiso 1 1 calc R U . . .
O3 O 0.8469(15) 0.7813(6) 0.7459(10) 0.0184(8) Uani 0.796(12) 1 d D U P B 1
C9 C 0.7609(5) 0.8465(3) 0.7668(4) 0.0212(10) Uani 0.796(12) 1 d D U P B 1
H9A H 0.763982 0.852466 0.841383 0.025 Uiso 0.796(12) 1 calc R U P B 1
H9AB H 0.674307 0.815375 0.720190 0.025 Uiso 0.796(12) 1 calc R U P B 1
C10 C 0.8070(6) 0.9552(3) 0.7431(5) 0.0289(11) Uani 0.796(12) 1 d D U P B 1
H10A H 0.736820 0.991568 0.715921 0.035 Uiso 0.796(12) 1 calc R U P B 1
H10B H 0.868645 1.001991 0.807327 0.035 Uiso 0.796(12) 1 calc R U P B 1
C11 C 0.8669(6) 0.9299(4) 0.6597(4) 0.0295(11) Uani 0.796(12) 1 d D U P B 1
H11A H 0.953040 0.972579 0.681462 0.035 Uiso 0.796(12) 1 calc R U P B 1
H11B H 0.818051 0.946134 0.591250 0.035 Uiso 0.796(12) 1 calc R U P B 1
C12 C 0.8676(6) 0.8093(4) 0.6507(4) 0.0276(12) Uani 0.796(12) 1 d D U P B 1
H12A H 0.800334 0.767724 0.586765 0.033 Uiso 0.796(12) 1 calc R U P B 1
H12B H 0.948695 0.795084 0.647309 0.033 Uiso 0.796(12) 1 calc R U P B 1
O3' O 0.842(6) 0.782(2) 0.747(4) 0.021(2) Uani 0.204(12) 1 d D U P B 2
C9' C 0.797(2) 0.8690(16) 0.7958(14) 0.025(2) Uani 0.204(12) 1 d D U P B 2
H9'A H 0.863507 0.911674 0.859598 0.030 Uiso 0.204(12) 1 calc R U P B 2
H9'B H 0.724351 0.839727 0.816213 0.030 Uiso 0.204(12) 1 calc R U P B 2
C10' C 0.760(2) 0.9371(15) 0.7123(14) 0.028(2) Uani 0.204(12) 1 d D U P B 2
H10C H 0.668535 0.920355 0.677081 0.034 Uiso 0.204(12) 1 calc R U P B 2
H10D H 0.786331 1.014317 0.744341 0.034 Uiso 0.204(12) 1 calc R U P B 2
C11' C 0.824(2) 0.9113(16) 0.6350(15) 0.030(2) Uani 0.204(12) 1 d D U P B 2
H11C H 0.882461 0.975937 0.632976 0.036 Uiso 0.204(12) 1 calc R U P B 2
H11D H 0.762606 0.884994 0.563395 0.036 Uiso 0.204(12) 1 calc R U P B 2
C12' C 0.896(2) 0.8241(18) 0.6716(18) 0.027(2) Uani 0.204(12) 1 d D U P B 2
H12C H 0.884233 0.766810 0.611243 0.032 Uiso 0.204(12) 1 calc R U P B 2
H12D H 0.985849 0.854798 0.705625 0.032 Uiso 0.204(12) 1 calc R U P B 2
O4 O 0.9100(8) 0.3083(8) 0.6240(6) 0.0189(17) Uani 0.664(10) 1 d D U P C 1
C13 C 1.0155(5) 0.3056(5) 0.7171(3) 0.0277(14) Uani 0.664(10) 1 d D U P C 1
H13A H 0.986991 0.263388 0.765100 0.033 Uiso 0.664(10) 1 calc R U P C 1
H13B H 1.056252 0.379295 0.756209 0.033 Uiso 0.664(10) 1 calc R U P C 1
C14 C 1.1049(6) 0.2533(9) 0.6759(6) 0.0294(17) Uani 0.664(10) 1 d D U P C 1
H14A H 1.167658 0.307764 0.663498 0.035 Uiso 0.664(10) 1 calc R U P C 1
H14B H 1.148412 0.210284 0.725831 0.035 Uiso 0.664(10) 1 calc R U P C 1
C15 C 1.0219(6) 0.1835(5) 0.5747(4) 0.0293(14) Uani 0.664(10) 1 d D U P C 1
H15A H 0.980970 0.114825 0.587271 0.035 Uiso 0.664(10) 1 calc R U P C 1
H15B H 1.068874 0.168053 0.525995 0.035 Uiso 0.664(10) 1 calc R U P C 1
C16 C 0.9276(8) 0.2508(7) 0.5314(6) 0.035(2) Uani 0.664(10) 1 d D U P C 1
H16A H 0.959654 0.301780 0.491666 0.042 Uiso 0.664(10) 1 calc R U P C 1
H16B H 0.848070 0.204715 0.483810 0.042 Uiso 0.664(10) 1 calc R U P C 1
O4' O 0.8877(17) 0.2937(17) 0.6139(12) 0.021(3) Uani 0.336(10) 1 d D U P C 2
C13' C 0.9554(12) 0.2486(11) 0.7027(9) 0.034(3) Uani 0.336(10) 1 d D U P C 2
H13C H 0.919871 0.171328 0.694405 0.041 Uiso 0.336(10) 1 calc R U P C 2
H13D H 0.953226 0.286778 0.770219 0.041 Uiso 0.336(10) 1 calc R U P C 2
C14' C 1.0856(13) 0.2651(18) 0.6988(9) 0.029(3) Uani 0.336(10) 1 d D U P C 2
H14C H 1.132677 0.215007 0.736282 0.034 Uiso 0.336(10) 1 calc R U P C 2
H14D H 1.131307 0.339842 0.729804 0.034 Uiso 0.336(10) 1 calc R U P C 2
C15' C 1.0632(11) 0.2408(12) 0.5812(8) 0.031(3) Uani 0.336(10) 1 d D U P C 2
H15C H 1.044905 0.162423 0.554951 0.037 Uiso 0.336(10) 1 calc R U P C 2
H15D H 1.136041 0.274934 0.563741 0.037 Uiso 0.336(10) 1 calc R U P C 2
C16' C 0.9507(13) 0.2894(13) 0.5357(11) 0.025(3) Uani 0.336(10) 1 d D U P C 2
H16C H 0.977181 0.362375 0.522893 0.030 Uiso 0.336(10) 1 calc R U P C 2
H16D H 0.894785 0.244310 0.468071 0.030 Uiso 0.336(10) 1 calc R U P C 2
O5 O 0.7322(4) 0.3963(3) 0.4584(2) 0.0179(8) Uani 0.850(11) 1 d D U P C 1
C17 C 0.7617(5) 0.4881(3) 0.4084(3) 0.0228(10) Uani 0.850(11) 1 d D U P C 1
H17A H 0.852889 0.508911 0.423744 0.027 Uiso 0.850(11) 1 calc R U P C 1
H17B H 0.731619 0.550604 0.434862 0.027 Uiso 0.850(11) 1 calc R U P C 1
C18 C 0.6956(6) 0.4510(5) 0.2907(3) 0.0264(12) Uani 0.850(11) 1 d D U P C 1
H18A H 0.747656 0.479140 0.249640 0.032 Uiso 0.850(11) 1 calc R U P C 1
H18B H 0.614733 0.474150 0.267888 0.032 Uiso 0.850(11) 1 calc R U P C 1
C19 C 0.6766(12) 0.3292(5) 0.2778(5) 0.0247(14) Uani 0.850(11) 1 d D U P C 1
H19A H 0.606713 0.293682 0.213005 0.030 Uiso 0.850(11) 1 calc R U P C 1
H19B H 0.753237 0.303995 0.276015 0.030 Uiso 0.850(11) 1 calc R U P C 1
C20 C 0.6465(11) 0.3097(4) 0.3761(5) 0.0210(11) Uani 0.850(11) 1 d D U P C 1
H20A H 0.558699 0.313404 0.367727 0.025 Uiso 0.850(11) 1 calc R U P C 1
H20B H 0.661016 0.238704 0.392714 0.025 Uiso 0.850(11) 1 calc R U P C 1
O5' O 0.705(3) 0.395(2) 0.4579(11) 0.020(3) Uani 0.150(11) 1 d D U P C 2
C17' C 0.697(3) 0.4831(15) 0.3989(14) 0.021(3) Uani 0.150(11) 1 d D U P C 2
H17C H 0.762277 0.546968 0.438326 0.025 Uiso 0.150(11) 1 calc R U P C 2
H17D H 0.614047 0.503086 0.384836 0.025 Uiso 0.150(11) 1 calc R U P C 2
C18' C 0.715(4) 0.440(3) 0.297(2) 0.022(3) Uani 0.150(11) 1 d D U P C 2
H18C H 0.658626 0.463141 0.236390 0.027 Uiso 0.150(11) 1 calc R U P C 2
H18D H 0.802575 0.465320 0.300068 0.027 Uiso 0.150(11) 1 calc R U P C 2
C19' C 0.686(8) 0.319(3) 0.286(3) 0.023(3) Uani 0.150(11) 1 d D U P C 2
H19C H 0.760574 0.289320 0.284994 0.027 Uiso 0.150(11) 1 calc R U P C 2
H19D H 0.617147 0.286973 0.219837 0.027 Uiso 0.150(11) 1 calc R U P C 2
C20' C 0.650(7) 0.296(2) 0.381(3) 0.021(3) Uani 0.150(11) 1 d D U P C 2
H20C H 0.558134 0.279543 0.362607 0.025 Uiso 0.150(11) 1 calc R U P C 2
H20D H 0.684092 0.235018 0.407966 0.025 Uiso 0.150(11) 1 calc R U P C 2
O6 O 0.6354(19) 0.2799(18) 0.592(4) 0.026(5) Uani 0.314(13) 1 d D U P C 1
C21 C 0.5048(19) 0.2864(16) 0.5645(15) 0.034(4) Uani 0.314(13) 1 d D U P C 1
H21A H 0.458899 0.252273 0.489971 0.041 Uiso 0.314(13) 1 calc R U P C 1
H21B H 0.495833 0.362216 0.574335 0.041 Uiso 0.314(13) 1 calc R U P C 1
C22 C 0.4559(13) 0.2273(13) 0.6381(13) 0.042(3) Uani 0.314(13) 1 d D U P C 1
H22A H 0.366659 0.193046 0.604260 0.050 Uiso 0.314(13) 1 calc R U P C 1
H22B H 0.466604 0.276038 0.704409 0.050 Uiso 0.314(13) 1 calc R U P C 1
C23 C 0.536(2) 0.1439(16) 0.658(2) 0.047(5) Uani 0.314(13) 1 d D U P C 1
H23A H 0.561445 0.137673 0.734070 0.057 Uiso 0.314(13) 1 calc R U P C 1
H23B H 0.489314 0.072961 0.615865 0.057 Uiso 0.314(13) 1 calc R U P C 1
C24 C 0.650(2) 0.179(2) 0.628(3) 0.031(4) Uani 0.314(13) 1 d D U P C 1
H24A H 0.727219 0.189487 0.689634 0.037 Uiso 0.314(13) 1 calc R U P C 1
H24B H 0.654695 0.125108 0.571010 0.037 Uiso 0.314(13) 1 calc R U P C 1
O6' O 0.6362(9) 0.2822(8) 0.6035(16) 0.0242(19) Uani 0.686(13) 1 d D U P C 2
C21' C 0.5116(9) 0.2940(7) 0.6012(8) 0.040(2) Uani 0.686(13) 1 d D U P C 2
H21C H 0.474691 0.334311 0.545563 0.048 Uiso 0.686(13) 1 calc R U P C 2
H21D H 0.513131 0.331613 0.670306 0.048 Uiso 0.686(13) 1 calc R U P C 2
C22' C 0.4399(5) 0.1801(5) 0.5772(7) 0.051(2) Uani 0.686(13) 1 d D U P C 2
H22C H 0.368170 0.175117 0.603671 0.061 Uiso 0.686(13) 1 calc R U P C 2
H22D H 0.408887 0.152183 0.500205 0.061 Uiso 0.686(13) 1 calc R U P C 2
C23' C 0.5331(9) 0.1195(7) 0.6342(9) 0.048(2) Uani 0.686(13) 1 d D U P C 2
H23C H 0.519310 0.046244 0.593796 0.057 Uiso 0.686(13) 1 calc R U P C 2
H23D H 0.527459 0.113998 0.705187 0.057 Uiso 0.686(13) 1 calc R U P C 2
C24' C 0.6575(10) 0.1842(11) 0.6427(13) 0.046(3) Uani 0.686(13) 1 d D U P C 2
H24C H 0.712977 0.201206 0.717287 0.056 Uiso 0.686(13) 1 calc R U P C 2
H24D H 0.697607 0.143103 0.600325 0.056 Uiso 0.686(13) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.361(3) . ?
Sb1 Cl3 2.468(12) . ?
Sb1 Cl2 2.516(4) . ?
Sb1 Br1 2.565(10) . ?
Sb1 Br2 2.595(9) . ?
Sb1 Br3 2.601(2) . ?
Sb1 Cl4 2.845(12) 2_677 ?
Sb1 Br4 2.8763(18) . ?
Mg1 O1 2.0551(19) . ?
Mg1 O2 2.0774(18) . ?
Mg1 O3 2.082(4) . ?
Mg1 O3' 2.091(12) . ?
Mg1 Cl7 2.4786(13) . ?
Mg1 Cl5 2.5127(11) . ?
Mg1 Cl6 2.5224(11) . ?
Mg1 Mg2 3.1514(14) . ?
Mg2 O5 2.063(3) . ?
Mg2 O5' 2.070(13) . ?
Mg2 O6 2.077(13) . ?
Mg2 O4' 2.080(11) . ?
Mg2 O6' 2.082(6) . ?
Mg2 O4 2.113(6) . ?
Mg2 Cl6 2.4791(12) . ?
Mg2 Cl5 2.5042(12) . ?
Mg2 Cl7 2.5427(11) . ?
O1 C4 1.451(3) . ?
O1 C1 1.461(3) . ?
C1 C2 1.513(4) . ?
C2 C3 1.517(4) . ?
C3 C4 1.510(4) . ?
O2 C8 1.446(3) . ?
O2 C5 1.461(3) . ?
C5 C6 1.528(4) . ?
C6 C7 1.525(4) . ?
C7 C8 1.511(4) . ?
O3 C12 1.452(6) . ?
O3 C9 1.456(7) . ?
C9 C10 1.519(5) . ?
C10 C11 1.516(5) . ?
C11 C12 1.537(6) . ?
O3' C12' 1.460(14) . ?
O3' C9' 1.463(14) . ?
C9' C10' 1.509(13) . ?
C10' C11' 1.483(13) . ?
C11' C12' 1.528(13) . ?
O4 C16 1.458(8) . ?
O4 C13 1.465(7) . ?
C13 C14 1.512(7) . ?
C14 C15 1.490(8) . ?
C15 C16 1.512(7) . ?
O4' C16' 1.451(12) . ?
O4' C13' 1.455(12) . ?
C13' C14' 1.496(12) . ?
C14' C15' 1.513(11) . ?
C15' C16' 1.515(11) . ?
O5 C20 1.459(5) . ?
O5 C17 1.470(4) . ?
C17 C18 1.515(5) . ?
C18 C19 1.522(5) . ?
C19 C20 1.508(5) . ?
O5' C20' 1.454(14) . ?
O5' C17' 1.458(13) . ?
C17' C18' 1.510(14) . ?
C18' C19' 1.507(14) . ?
C19' C20' 1.509(14) . ?
O6 C24 1.450(12) . ?
O6 C21 1.451(13) . ?
C21 C22 1.506(12) . ?
C22 C23 1.515(13) . ?
C23 C24 1.508(13) . ?
O6' C24' 1.447(7) . ?
O6' C21' 1.455(8) . ?
C21' C22' 1.503(9) . ?
C22' C23' 1.498(8) . ?
C23' C24' 1.501(9) . ?

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
Cl1 Sb1 Cl2 90.47(15) . . ?
Cl3 Sb1 Br1 88.4(5) . . ?
Cl3 Sb1 Br2 90.6(3) . . ?
Br1 Sb1 Br2 91.1(4) . . ?
Cl1 Sb1 Br3 92.63(11) . . ?
Cl2 Sb1 Br3 93.13(8) . . ?
Cl1 Sb1 Cl4 86.0(4) . 2_677 ?
Cl3 Sb1 Cl4 174.8(4) . 2_677 ?
Cl2 Sb1 Cl4 87.9(3) . 2_677 ?
Br1 Sb1 Cl4 90.3(5) . 2_677 ?
Br2 Sb1 Cl4 94.6(4) . 2_677 ?
Br3 Sb1 Cl4 178.4(4) . 2_677 ?
Cl1 Sb1 Br4 87.11(11) . . ?
Cl2 Sb1 Br4 175.11(8) . . ?
Br3 Sb1 Br4 91.23(5) . . ?
O1 Mg1 O2 87.50(7) . . ?
O1 Mg1 O3 87.5(5) . . ?
O2 Mg1 O3 91.33(18) . . ?
O1 Mg1 O3' 88(2) . . ?
O2 Mg1 O3' 89.7(7) . . ?
O1 Mg1 Cl7 174.78(6) . . ?
O2 Mg1 Cl7 97.55(6) . . ?
O3 Mg1 Cl7 91.0(5) . . ?
O3' Mg1 Cl7 90(2) . . ?
O1 Mg1 Cl5 90.09(6) . . ?
O2 Mg1 Cl5 171.95(6) . . ?
O3 Mg1 Cl5 96.24(17) . . ?
O3' Mg1 Cl5 97.9(7) . . ?
Cl7 Mg1 Cl5 85.09(4) . . ?
O1 Mg1 Cl6 96.32(6) . . ?
O2 Mg1 Cl6 88.60(6) . . ?
O3 Mg1 Cl6 176.2(5) . . ?
O3' Mg1 Cl6 175.0(18) . . ?
Cl7 Mg1 Cl6 85.19(4) . . ?
Cl5 Mg1 Cl6 84.03(4) . . ?
O1 Mg1 Mg2 125.64(6) . . ?
O2 Mg1 Mg2 125.40(6) . . ?
O3 Mg1 Mg2 127.2(4) . . ?
O3' Mg1 Mg2 127.9(15) . . ?
Cl7 Mg1 Mg2 52.04(3) . . ?
Cl5 Mg1 Mg2 50.97(3) . . ?
Cl6 Mg1 Mg2 50.33(3) . . ?
O5 Mg2 O6 86.7(12) . . ?
O5' Mg2 O4' 94.9(9) . . ?
O5' Mg2 O6' 84.9(9) . . ?
O4' Mg2 O6' 85.6(7) . . ?
O5 Mg2 O4 91.8(2) . . ?
O6 Mg2 O4 91.7(8) . . ?
O5 Mg2 Cl6 176.48(13) . . ?
O5' Mg2 Cl6 169.7(8) . . ?
O6 Mg2 Cl6 95.0(12) . . ?
O4' Mg2 Cl6 94.1(4) . . ?
O6' Mg2 Cl6 90.9(6) . . ?
O4 Mg2 Cl6 91.2(2) . . ?
O5 Mg2 Cl5 93.13(12) . . ?
O5' Mg2 Cl5 98.9(7) . . ?
O6 Mg2 Cl5 179.7(10) . . ?
O4' Mg2 Cl5 95.7(7) . . ?
O6' Mg2 Cl5 175.9(6) . . ?
O4 Mg2 Cl5 88.5(3) . . ?
Cl6 Mg2 Cl5 85.11(4) . . ?
O5 Mg2 Cl7 92.03(13) . . ?
O5' Mg2 Cl7 86.2(8) . . ?
O6 Mg2 Cl7 95.8(8) . . ?
O4' Mg2 Cl7 178.8(5) . . ?
O6' Mg2 Cl7 94.7(4) . . ?
O4 Mg2 Cl7 171.7(3) . . ?
Cl6 Mg2 Cl7 84.75(4) . . ?
Cl5 Mg2 Cl7 83.93(4) . . ?
O5 Mg2 Mg1 125.08(13) . . ?
O5' Mg2 Mg1 124.4(7) . . ?
O6 Mg2 Mg1 128.7(11) . . ?
O4' Mg2 Mg1 128.7(6) . . ?
O6' Mg2 Mg1 125.2(5) . . ?
O4 Mg2 Mg1 121.9(3) . . ?
Cl6 Mg2 Mg1 51.56(3) . . ?
Cl5 Mg2 Mg1 51.20(3) . . ?
Cl7 Mg2 Mg1 50.23(3) . . ?
Mg2 Cl5 Mg1 77.83(4) . . ?
Mg2 Cl6 Mg1 78.11(4) . . ?
Mg1 Cl7 Mg2 77.74(4) . . ?
C4 O1 C1 109.57(18) . . ?
C4 O1 Mg1 124.92(15) . . ?
C1 O1 Mg1 125.14(14) . . ?
O1 C1 C2 105.5(2) . . ?
C1 C2 C3 102.7(2) . . ?
C4 C3 C2 102.3(2) . . ?
O1 C4 C3 104.3(2) . . ?
C8 O2 C5 107.11(17) . . ?
C8 O2 Mg1 125.46(14) . . ?
C5 O2 Mg1 121.75(14) . . ?
O2 C5 C6 106.26(19) . . ?
C7 C6 C5 104.8(2) . . ?
C8 C7 C6 102.4(2) . . ?
O2 C8 C7 103.91(19) . . ?
C12 O3 C9 105.4(5) . . ?
C12 O3 Mg1 121.9(5) . . ?
C9 O3 Mg1 123.5(5) . . ?
O3 C9 C10 104.0(5) . . ?
C11 C10 C9 104.6(3) . . ?
C10 C11 C12 105.4(3) . . ?
O3 C12 C11 104.6(4) . . ?
C12' O3' C9' 107.5(13) . . ?
C12' O3' Mg1 122.5(14) . . ?
C9' O3' Mg1 129.8(14) . . ?
O3' C9' C10' 105.4(14) . . ?
C11' C10' C9' 106.6(10) . . ?
C10' C11' C12' 106.8(11) . . ?
O3' C12' C11' 104.8(15) . . ?
C16 O4 C13 108.3(5) . . ?
C16 O4 Mg2 125.2(5) . . ?
C13 O4 Mg2 124.9(5) . . ?
O4 C13 C14 106.1(5) . . ?
C15 C14 C13 103.2(5) . . ?
C14 C15 C16 102.7(5) . . ?
O4 C16 C15 105.0(5) . . ?
C16' O4' C13' 108.7(9) . . ?
C16' O4' Mg2 118.9(11) . . ?
C13' O4' Mg2 126.2(9) . . ?
O4' C13' C14' 103.9(10) . . ?
C13' C14' C15' 102.0(9) . . ?
C14' C15' C16' 102.6(9) . . ?
O4' C16' C15' 106.0(9) . . ?
C20 O5 C17 108.2(3) . . ?
C20 O5 Mg2 128.8(3) . . ?
C17 O5 Mg2 121.9(3) . . ?
O5 C17 C18 106.0(3) . . ?
C17 C18 C19 103.2(4) . . ?
C20 C19 C18 101.5(3) . . ?
O5 C20 C19 103.9(4) . . ?
C20' O5' C17' 106.7(16) . . ?
C20' O5' Mg2 127(2) . . ?
C17' O5' Mg2 125.9(16) . . ?
O5' C17' C18' 104.6(13) . . ?
C19' C18' C17' 105.5(13) . . ?
C18' C19' C20' 106.3(13) . . ?
O5' C20' C19' 104.1(16) . . ?
C24 O6 C21 108.5(11) . . ?
C24 O6 Mg2 124.3(19) . . ?
C21 O6 Mg2 124.7(15) . . ?
O6 C21 C22 105.7(14) . . ?
C21 C22 C23 102.7(10) . . ?
C24 C23 C22 108.0(10) . . ?
O6 C24 C23 105.2(12) . . ?
C24' O6' C21' 107.1(6) . . ?
C24' O6' Mg2 122.6(9) . . ?
C21' O6' Mg2 124.2(7) . . ?
O6' C21' C22' 103.7(6) . . ?
C23' C22' C21' 104.1(6) . . ?
C22' C23' C24' 104.7(6) . . ?
O6' C24' C23' 107.7(6) . . ?

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
C4 O1 C1 C2 -5.0(3) . . . . ?
Mg1 O1 C1 C2 168.25(16) . . . . ?
O1 C1 C2 C3 27.3(3) . . . . ?
C1 C2 C3 C4 -38.6(3) . . . . ?
C1 O1 C4 C3 -19.5(3) . . . . ?
Mg1 O1 C4 C3 167.17(16) . . . . ?
C2 C3 C4 O1 36.0(3) . . . . ?
C8 O2 C5 C6 19.9(3) . . . . ?
Mg1 O2 C5 C6 -134.80(18) . . . . ?
O2 C5 C6 C7 4.9(3) . . . . ?
C5 C6 C7 C8 -26.3(3) . . . . ?
C5 O2 C8 C7 -37.1(2) . . . . ?
Mg1 O2 C8 C7 116.46(19) . . . . ?
C6 C7 C8 O2 38.8(3) . . . . ?
C12 O3 C9 C10 -40.8(13) . . . . ?
Mg1 O3 C9 C10 172.0(9) . . . . ?
O3 C9 C10 C11 29.0(9) . . . . ?
C9 C10 C11 C12 -7.3(4) . . . . ?
C9 O3 C12 C11 35.9(13) . . . . ?
Mg1 O3 C12 C11 -176.3(8) . . . . ?
C10 C11 C12 O3 -16.8(9) . . . . ?
C12' O3' C9' C10' 30(5) . . . . ?
Mg1 O3' C9' C10' -155(4) . . . . ?
O3' C9' C10' C11' -19(3) . . . . ?
C9' C10' C11' C12' 2(2) . . . . ?
C9' O3' C12' C11' -29(5) . . . . ?
Mg1 O3' C12' C11' 156(4) . . . . ?
C10' C11' C12' O3' 16(4) . . . . ?
C16 O4 C13 C14 5.4(10) . . . . ?
Mg2 O4 C13 C14 -160.6(8) . . . . ?
O4 C13 C14 C15 -27.1(9) . . . . ?
C13 C14 C15 C16 37.5(8) . . . . ?
C13 O4 C16 C15 18.2(10) . . . . ?
Mg2 O4 C16 C15 -175.9(7) . . . . ?
C14 C15 C16 O4 -34.8(8) . . . . ?
C16' O4' C13' C14' 25.5(19) . . . . ?
Mg2 O4' C13' C14' -126.2(17) . . . . ?
O4' C13' C14' C15' -39.5(16) . . . . ?
C13' C14' C15' C16' 38.4(15) . . . . ?
C13' O4' C16' C15' -1(2) . . . . ?
Mg2 O4' C16' C15' 153.1(12) . . . . ?
C14' C15' C16' O4' -23.5(17) . . . . ?
C20 O5 C17 C18 -3.1(6) . . . . ?
Mg2 O5 C17 C18 -172.1(4) . . . . ?
O5 C17 C18 C19 -22.1(6) . . . . ?
C17 C18 C19 C20 38.0(7) . . . . ?
C17 O5 C20 C19 27.5(7) . . . . ?
Mg2 O5 C20 C19 -164.6(5) . . . . ?
C18 C19 C20 O5 -40.4(8) . . . . ?
C20' O5' C17' C18' -35(4) . . . . ?
Mg2 O5' C17' C18' 145(3) . . . . ?
O5' C17' C18' C19' 20(4) . . . . ?
C17' C18' C19' C20' 1(5) . . . . ?
C17' O5' C20' C19' 35(5) . . . . ?
Mg2 O5' C20' C19' -144(4) . . . . ?
C18' C19' C20' O5' -22(6) . . . . ?
C24 O6 C21 C22 32(3) . . . . ?
Mg2 O6 C21 C22 -130(3) . . . . ?
O6 C21 C22 C23 -30(2) . . . . ?
C21 C22 C23 C24 18(2) . . . . ?
C21 O6 C24 C23 -20(4) . . . . ?
Mg2 O6 C24 C23 143(3) . . . . ?
C22 C23 C24 O6 0(3) . . . . ?
C24' O6' C21' C22' -32.4(15) . . . . ?
Mg2 O6' C21' C22' 174.6(12) . . . . ?
O6' C21' C22' C23' 35.7(11) . . . . ?
C21' C22' C23' C24' -25.5(11) . . . . ?
C21' O6' C24' C23' 16.5(18) . . . . ?
Mg2 O6' C24' C23' 170.0(11) . . . . ?
C22' C23' C24' O6' 6.1(15) . . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_rh3
_database_code_depnum_ccdc_archive 'CCDC 2078147'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Sb, C8 H16 Li O2'
_chemical_formula_sum            'C38 H62 Li O2 Sb'
_chemical_formula_weight         679.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.723(2)
_cell_length_b                   12.824(2)
_cell_length_c                   13.869(3)
_cell_angle_alpha                81.53(2)
_cell_angle_beta                 89.90(2)
_cell_angle_gamma                69.05(2)
_cell_volume                     1923.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.6135
_cell_measurement_theta_max      26.382

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3616
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80094
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7840
_reflns_number_gt                7374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+0.8865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7840
_refine_ls_number_parameters     790
_refine_ls_number_restraints     3761
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Li1 Li 0.3645(3) 0.5465(3) 0.5952(3) 0.0542(8) Uani 1 1 d D . . . .
Sb1 Sb 0.37121(2) 0.60930(2) 0.38501(2) 0.03290(4) Uani 1 1 d D . . . .
C1 C 0.4075(4) 0.7614(2) 0.32387(18) 0.0322(4) Uani 0.915(4) 1 d D U P A 1
C2 C 0.4306(2) 0.78069(19) 0.22420(16) 0.0387(5) Uani 0.915(4) 1 d D U P A 1
C3 C 0.4634(2) 0.8728(2) 0.18736(17) 0.0427(5) Uani 0.915(4) 1 d D U P A 1
H3 H 0.478699 0.884269 0.120069 0.051 Uiso 0.915(4) 1 calc R U P A 1
C4 C 0.4745(2) 0.94823(17) 0.24574(17) 0.0383(5) Uani 0.915(4) 1 d D U P A 1
C5 C 0.4486(2) 0.93088(17) 0.34293(17) 0.0354(4) Uani 0.915(4) 1 d D U P A 1
H5 H 0.454158 0.982321 0.383851 0.043 Uiso 0.915(4) 1 calc R U P A 1
C6 C 0.4148(2) 0.84051(18) 0.38290(17) 0.0327(4) Uani 0.915(4) 1 d D U P A 1
C7 C 0.4204(3) 0.7053(2) 0.15154(18) 0.0500(6) Uani 0.915(4) 1 d D U P A 1
H7 H 0.397717 0.643191 0.188650 0.060 Uiso 0.915(4) 1 calc R U P A 1
C8 C 0.3193(4) 0.7693(3) 0.0724(2) 0.0702(9) Uani 0.915(4) 1 d D U P A 1
H8A H 0.242158 0.803847 0.102924 0.105 Uiso 0.915(4) 1 calc R U P A 1
H8B H 0.340757 0.828408 0.032264 0.105 Uiso 0.915(4) 1 calc R U P A 1
H8C H 0.309981 0.716631 0.031219 0.105 Uiso 0.915(4) 1 calc R U P A 1
C9 C 0.5423(3) 0.6501(3) 0.1068(3) 0.0703(9) Uani 0.915(4) 1 d D U P A 1
H9A H 0.605585 0.609631 0.158995 0.105 Uiso 0.915(4) 1 calc R U P A 1
H9B H 0.534327 0.596745 0.065802 0.105 Uiso 0.915(4) 1 calc R U P A 1
H9C H 0.565103 0.708522 0.066847 0.105 Uiso 0.915(4) 1 calc R U P A 1
C10 C 0.5132(2) 1.04631(18) 0.20466(16) 0.0471(6) Uani 0.915(4) 1 d D U P A 1
H10 H 0.501295 1.096431 0.255548 0.057 Uiso 0.915(4) 1 calc R U P A 1
C11 C 0.4327(5) 1.1163(3) 0.1142(3) 0.0753(12) Uani 0.915(4) 1 d D U P A 1
H11A H 0.346595 1.141160 0.130249 0.113 Uiso 0.915(4) 1 calc R U P A 1
H11B H 0.454686 1.182562 0.092300 0.113 Uiso 0.915(4) 1 calc R U P A 1
H11C H 0.445260 1.070119 0.061979 0.113 Uiso 0.915(4) 1 calc R U P A 1
C12 C 0.6467(3) 1.0067(4) 0.1822(3) 0.0805(11) Uani 0.915(4) 1 d D U P A 1
H12A H 0.668160 1.072124 0.155904 0.121 Uiso 0.915(4) 1 calc R U P A 1
H12B H 0.696969 0.967034 0.242112 0.121 Uiso 0.915(4) 1 calc R U P A 1
H12C H 0.661486 0.955330 0.133901 0.121 Uiso 0.915(4) 1 calc R U P A 1
C13 C 0.3877(3) 0.8304(2) 0.49068(17) 0.0387(5) Uani 0.915(4) 1 d D U P A 1
H13 H 0.338466 0.780577 0.502073 0.046 Uiso 0.915(4) 1 calc R U P A 1
C14 C 0.3134(3) 0.9430(3) 0.5224(2) 0.0560(7) Uani 0.915(4) 1 d D U P A 1
H14A H 0.299235 0.930598 0.592128 0.084 Uiso 0.915(4) 1 calc R U P A 1
H14B H 0.358471 0.994530 0.510712 0.084 Uiso 0.915(4) 1 calc R U P A 1
H14C H 0.234643 0.976251 0.484825 0.084 Uiso 0.915(4) 1 calc R U P A 1
C15 C 0.5070(4) 0.7724(5) 0.5542(3) 0.0607(11) Uani 0.915(4) 1 d D U P A 1
H15A H 0.488235 0.766416 0.623257 0.091 Uiso 0.915(4) 1 calc R U P A 1
H15B H 0.549369 0.696558 0.538089 0.091 Uiso 0.915(4) 1 calc R U P A 1
H15C H 0.559528 0.817061 0.541949 0.091 Uiso 0.915(4) 1 calc R U P A 1
C1' C 0.416(5) 0.751(3) 0.3056(16) 0.035(3) Uani 0.085(4) 1 d D U P A 2
C2' C 0.441(3) 0.754(2) 0.2068(13) 0.039(2) Uani 0.085(4) 1 d D U P A 2
C3' C 0.487(2) 0.8355(19) 0.1642(14) 0.040(2) Uani 0.085(4) 1 d D U P A 2
H3' H 0.512919 0.834364 0.099238 0.048 Uiso 0.085(4) 1 calc R U P A 2
C4' C 0.496(2) 0.9173(18) 0.2147(14) 0.038(2) Uani 0.085(4) 1 d D U P A 2
C5' C 0.473(2) 0.9129(19) 0.3121(15) 0.034(2) Uani 0.085(4) 1 d D U P A 2
H5' H 0.485005 0.966285 0.347720 0.041 Uiso 0.085(4) 1 calc R U P A 2
C6' C 0.431(3) 0.830(2) 0.3594(15) 0.036(2) Uani 0.085(4) 1 d D U P A 2
C7' C 0.433(2) 0.669(2) 0.1451(18) 0.048(3) Uani 0.085(4) 1 d D U P A 2
H7' H 0.406166 0.611742 0.186678 0.058 Uiso 0.085(4) 1 calc R U P A 2
C8' C 0.337(3) 0.728(3) 0.060(2) 0.059(5) Uani 0.085(4) 1 d D U P A 2
H8'A H 0.333132 0.671576 0.020101 0.088 Uiso 0.085(4) 1 calc R U P A 2
H8'B H 0.257259 0.763695 0.085174 0.088 Uiso 0.085(4) 1 calc R U P A 2
H8'C H 0.361237 0.784999 0.019085 0.088 Uiso 0.085(4) 1 calc R U P A 2
C9' C 0.555(3) 0.606(3) 0.103(3) 0.058(5) Uani 0.085(4) 1 d D U P A 2
H9'A H 0.544589 0.551937 0.064282 0.086 Uiso 0.085(4) 1 calc R U P A 2
H9'B H 0.582288 0.660454 0.062275 0.086 Uiso 0.085(4) 1 calc R U P A 2
H9'C H 0.616089 0.565254 0.157136 0.086 Uiso 0.085(4) 1 calc R U P A 2
C10' C 0.550(2) 1.0033(17) 0.1653(16) 0.051(3) Uani 0.085(4) 1 d D U P A 2
H10' H 0.581374 0.975484 0.103282 0.061 Uiso 0.085(4) 1 calc R U P A 2
C11' C 0.456(4) 1.119(2) 0.134(4) 0.059(6) Uani 0.085(4) 1 d D U P A 2
H11D H 0.388221 1.113262 0.096652 0.088 Uiso 0.085(4) 1 calc R U P A 2
H11E H 0.425897 1.154369 0.191108 0.088 Uiso 0.085(4) 1 calc R U P A 2
H11F H 0.493981 1.165144 0.092093 0.088 Uiso 0.085(4) 1 calc R U P A 2
C12' C 0.662(3) 0.996(3) 0.224(2) 0.057(5) Uani 0.085(4) 1 d D U P A 2
H12D H 0.716815 0.917261 0.240669 0.086 Uiso 0.085(4) 1 calc R U P A 2
H12E H 0.705564 1.039290 0.184879 0.086 Uiso 0.085(4) 1 calc R U P A 2
H12F H 0.637479 1.028516 0.283894 0.086 Uiso 0.085(4) 1 calc R U P A 2
C13' C 0.389(3) 0.837(2) 0.4614(15) 0.036(3) Uani 0.085(4) 1 d D U P A 2
H13' H 0.333124 0.793850 0.468149 0.043 Uiso 0.085(4) 1 calc R U P A 2
C14' C 0.310(3) 0.954(3) 0.484(2) 0.053(5) Uani 0.085(4) 1 d D U P A 2
H14D H 0.289342 0.946723 0.552837 0.079 Uiso 0.085(4) 1 calc R U P A 2
H14E H 0.354761 1.005182 0.472235 0.079 Uiso 0.085(4) 1 calc R U P A 2
H14F H 0.234467 0.983228 0.442270 0.079 Uiso 0.085(4) 1 calc R U P A 2
C15' C 0.487(4) 0.776(4) 0.542(2) 0.041(5) Uani 0.085(4) 1 d D U P A 2
H15D H 0.451030 0.785962 0.605678 0.061 Uiso 0.085(4) 1 calc R U P A 2
H15E H 0.520650 0.695209 0.537365 0.061 Uiso 0.085(4) 1 calc R U P A 2
H15F H 0.552404 0.806813 0.536145 0.061 Uiso 0.085(4) 1 calc R U P A 2
C16 C 0.2043(4) 0.6500(4) 0.2910(4) 0.0328(9) Uani 0.812(7) 1 d D U P A 1
C17 C 0.1899(4) 0.5714(4) 0.2356(4) 0.0401(9) Uani 0.812(7) 1 d D U P A 1
C18 C 0.0916(3) 0.6032(3) 0.1670(3) 0.0436(8) Uani 0.812(7) 1 d D U P A 1
H18 H 0.084630 0.548809 0.129972 0.052 Uiso 0.812(7) 1 calc R U P A 1
C19 C 0.0045(3) 0.7107(3) 0.1513(2) 0.0423(7) Uani 0.812(7) 1 d D U P A 1
C20 C 0.0150(3) 0.7858(3) 0.2101(3) 0.0413(8) Uani 0.812(7) 1 d D U P A 1
H20 H -0.046409 0.859226 0.202795 0.050 Uiso 0.812(7) 1 calc R U P A 1
C21 C 0.1113(3) 0.7589(3) 0.2795(3) 0.0351(7) Uani 0.812(7) 1 d D U P A 1
C22 C 0.2789(4) 0.4489(4) 0.2463(4) 0.0483(10) Uani 0.812(7) 1 d D U P A 1
H22 H 0.338912 0.436248 0.302000 0.058 Uiso 0.812(7) 1 calc R U P A 1
C23 C 0.3503(7) 0.4279(6) 0.1546(6) 0.0695(14) Uani 0.812(7) 1 d D U P A 1
H23A H 0.406805 0.349067 0.162819 0.104 Uiso 0.812(7) 1 calc R U P A 1
H23B H 0.293202 0.442755 0.098299 0.104 Uiso 0.812(7) 1 calc R U P A 1
H23C H 0.396820 0.478263 0.143651 0.104 Uiso 0.812(7) 1 calc R U P A 1
C24 C 0.2140(7) 0.3642(5) 0.2697(7) 0.0636(16) Uani 0.812(7) 1 d D U P A 1
H24A H 0.168552 0.378646 0.328688 0.095 Uiso 0.812(7) 1 calc R U P A 1
H24B H 0.157089 0.372600 0.214848 0.095 Uiso 0.812(7) 1 calc R U P A 1
H24C H 0.274766 0.287079 0.280396 0.095 Uiso 0.812(7) 1 calc R U P A 1
C25 C -0.0998(3) 0.7496(2) 0.0731(2) 0.0522(8) Uani 0.812(7) 1 d D U P A 1
H25 H -0.177573 0.787378 0.104434 0.063 Uiso 0.812(7) 1 calc R U P A 1
C26 C -0.1146(5) 0.6538(3) 0.0278(4) 0.0853(15) Uani 0.812(7) 1 d D U P A 1
H26A H -0.126285 0.597957 0.079318 0.128 Uiso 0.812(7) 1 calc R U P A 1
H26B H -0.185945 0.684060 -0.018574 0.128 Uiso 0.812(7) 1 calc R U P A 1
H26C H -0.041123 0.617609 -0.006401 0.128 Uiso 0.812(7) 1 calc R U P A 1
C27 C -0.0816(8) 0.8370(6) -0.0063(6) 0.105(2) Uani 0.812(7) 1 d D U P A 1
H27A H -0.072137 0.898374 0.023409 0.158 Uiso 0.812(7) 1 calc R U P A 1
H27B H -0.008040 0.801148 -0.040600 0.158 Uiso 0.812(7) 1 calc R U P A 1
H27C H -0.152861 0.867599 -0.052773 0.158 Uiso 0.812(7) 1 calc R U P A 1
C28 C 0.1076(4) 0.8493(3) 0.3409(3) 0.0398(8) Uani 0.812(7) 1 d D U P A 1
H28 H 0.182852 0.818468 0.385629 0.048 Uiso 0.812(7) 1 calc R U P A 1
C29 C -0.0029(6) 0.8735(6) 0.4043(5) 0.0613(13) Uani 0.812(7) 1 d D U P A 1
H29A H -0.004213 0.931712 0.443304 0.092 Uiso 0.812(7) 1 calc R U P A 1
H29B H -0.078200 0.900263 0.362392 0.092 Uiso 0.812(7) 1 calc R U P A 1
H29C H 0.002721 0.804153 0.447844 0.092 Uiso 0.812(7) 1 calc R U P A 1
C30 C 0.1083(7) 0.9583(4) 0.2790(4) 0.0608(13) Uani 0.812(7) 1 d D U P A 1
H30A H 0.105821 1.013439 0.321652 0.091 Uiso 0.812(7) 1 calc R U P A 1
H30B H 0.182871 0.941682 0.242687 0.091 Uiso 0.812(7) 1 calc R U P A 1
H30C H 0.036544 0.989436 0.232963 0.091 Uiso 0.812(7) 1 calc R U P A 1
C16' C 0.216(2) 0.6411(17) 0.279(2) 0.037(3) Uani 0.188(7) 1 d D U P A 2
C17' C 0.2089(18) 0.5603(16) 0.2252(17) 0.038(2) Uani 0.188(7) 1 d D U P A 2
C18' C 0.1196(14) 0.5923(13) 0.1480(12) 0.043(2) Uani 0.188(7) 1 d D U P A 2
H18' H 0.117047 0.536963 0.110377 0.052 Uiso 0.188(7) 1 calc R U P A 2
C19' C 0.0354(12) 0.7012(11) 0.1248(10) 0.043(2) Uani 0.188(7) 1 d D U P A 2
C20' C 0.0375(13) 0.7798(12) 0.1824(10) 0.038(2) Uani 0.188(7) 1 d D U P A 2
H20' H -0.021577 0.854370 0.169784 0.045 Uiso 0.188(7) 1 calc R U P A 2
C21' C 0.1263(15) 0.7503(14) 0.2592(12) 0.037(2) Uani 0.188(7) 1 d D U P A 2
C22' C 0.3041(19) 0.4422(17) 0.234(2) 0.046(3) Uani 0.188(7) 1 d D U P A 2
H22' H 0.365024 0.433614 0.287734 0.055 Uiso 0.188(7) 1 calc R U P A 2
C23' C 0.374(3) 0.414(3) 0.143(2) 0.063(4) Uani 0.188(7) 1 d D U P A 2
H23D H 0.433307 0.336188 0.155704 0.095 Uiso 0.188(7) 1 calc R U P A 2
H23E H 0.316778 0.421456 0.088757 0.095 Uiso 0.188(7) 1 calc R U P A 2
H23F H 0.417700 0.466107 0.125576 0.095 Uiso 0.188(7) 1 calc R U P A 2
C24' C 0.244(3) 0.355(2) 0.263(2) 0.049(4) Uani 0.188(7) 1 d D U P A 2
H24D H 0.306482 0.278518 0.268922 0.074 Uiso 0.188(7) 1 calc R U P A 2
H24E H 0.207699 0.365726 0.326421 0.074 Uiso 0.188(7) 1 calc R U P A 2
H24F H 0.180737 0.363927 0.213722 0.074 Uiso 0.188(7) 1 calc R U P A 2
C25' C -0.0577(13) 0.7336(12) 0.0375(12) 0.060(2) Uani 0.188(7) 1 d D U P A 2
H25' H -0.010865 0.691110 -0.013597 0.072 Uiso 0.188(7) 1 calc R U P A 2
C26' C -0.1569(13) 0.6875(16) 0.0583(13) 0.065(4) Uani 0.188(7) 1 d D U P A 2
H26D H -0.120987 0.608160 0.088918 0.097 Uiso 0.188(7) 1 calc R U P A 2
H26E H -0.213100 0.731195 0.102637 0.097 Uiso 0.188(7) 1 calc R U P A 2
H26F H -0.201906 0.693001 -0.002829 0.097 Uiso 0.188(7) 1 calc R U P A 2
C27' C -0.101(2) 0.8555(13) -0.0097(17) 0.056(4) Uani 0.188(7) 1 d D U P A 2
H27D H -0.030748 0.878986 -0.020816 0.084 Uiso 0.188(7) 1 calc R U P A 2
H27E H -0.145031 0.864395 -0.072270 0.084 Uiso 0.188(7) 1 calc R U P A 2
H27F H -0.156225 0.902590 0.033197 0.084 Uiso 0.188(7) 1 calc R U P A 2
C28' C 0.119(2) 0.8443(16) 0.3156(12) 0.042(3) Uani 0.188(7) 1 d D U P A 2
H28' H 0.192394 0.815450 0.361826 0.051 Uiso 0.188(7) 1 calc R U P A 2
C29' C 0.008(3) 0.877(2) 0.3770(18) 0.055(4) Uani 0.188(7) 1 d D U P A 2
H29D H 0.008656 0.937947 0.411647 0.083 Uiso 0.188(7) 1 calc R U P A 2
H29E H -0.066567 0.902262 0.334719 0.083 Uiso 0.188(7) 1 calc R U P A 2
H29F H 0.011132 0.811063 0.424497 0.083 Uiso 0.188(7) 1 calc R U P A 2
C30' C 0.125(3) 0.9475(17) 0.2490(15) 0.047(4) Uani 0.188(7) 1 d D U P A 2
H30D H 0.120024 1.006849 0.287868 0.071 Uiso 0.188(7) 1 calc R U P A 2
H30E H 0.203028 0.926388 0.216807 0.071 Uiso 0.188(7) 1 calc R U P A 2
H30F H 0.057271 0.975594 0.199544 0.071 Uiso 0.188(7) 1 calc R U P A 2
O1A O 0.2635(12) 0.4529(11) 0.6063(7) 0.0672(17) Uani 0.532(3) 1 d D U P B 1
C1A C 0.1620(6) 0.4731(6) 0.5388(6) 0.0848(15) Uani 0.532(3) 1 d D U P B 1
H1AA H 0.188881 0.474955 0.471031 0.102 Uiso 0.532(3) 1 calc R U P B 1
H1AB H 0.096781 0.546521 0.543651 0.102 Uiso 0.532(3) 1 calc R U P B 1
C2A C 0.1157(5) 0.3795(5) 0.5646(5) 0.0777(14) Uani 0.532(3) 1 d D U P B 1
H2AA H 0.100810 0.350519 0.505401 0.093 Uiso 0.532(3) 1 calc R U P B 1
H2AB H 0.038514 0.405335 0.598541 0.093 Uiso 0.532(3) 1 calc R U P B 1
C3A C 0.2166(5) 0.2886(4) 0.6319(5) 0.0649(11) Uani 0.532(3) 1 d D U P B 1
H3AA H 0.182688 0.244861 0.680852 0.078 Uiso 0.532(3) 1 calc R U P B 1
H3AB H 0.276792 0.236191 0.594550 0.078 Uiso 0.532(3) 1 calc R U P B 1
C4A C 0.2712(6) 0.3575(6) 0.6779(6) 0.0704(15) Uani 0.532(3) 1 d D U P B 1
H4AA H 0.226023 0.383119 0.735655 0.084 Uiso 0.532(3) 1 calc R U P B 1
H4AB H 0.357634 0.312727 0.699396 0.084 Uiso 0.532(3) 1 calc R U P B 1
O1B O 0.269(2) 0.4481(18) 0.5924(9) 0.0625(19) Uani 0.346(3) 1 d D U P B 2
C1B C 0.2017(9) 0.4389(8) 0.5088(6) 0.0566(15) Uani 0.346(3) 1 d D U P B 2
H1BA H 0.254366 0.425797 0.452601 0.068 Uiso 0.346(3) 1 calc R U P B 2
H1BB H 0.129843 0.509215 0.489808 0.068 Uiso 0.346(3) 1 calc R U P B 2
C2B C 0.1614(10) 0.3408(9) 0.5385(6) 0.0688(16) Uani 0.346(3) 1 d D U P B 2
H2BA H 0.223482 0.269379 0.524613 0.083 Uiso 0.346(3) 1 calc R U P B 2
H2BB H 0.082476 0.352722 0.504598 0.083 Uiso 0.346(3) 1 calc R U P B 2
C3B C 0.1486(9) 0.3395(9) 0.6463(6) 0.0768(16) Uani 0.346(3) 1 d D U P B 2
H3BA H 0.164717 0.261856 0.680573 0.092 Uiso 0.346(3) 1 calc R U P B 2
H3BB H 0.065518 0.388872 0.660112 0.092 Uiso 0.346(3) 1 calc R U P B 2
C4B C 0.2437(12) 0.3840(11) 0.6773(9) 0.0704(19) Uani 0.346(3) 1 d D U P B 2
H4BA H 0.212410 0.432405 0.727979 0.085 Uiso 0.346(3) 1 calc R U P B 2
H4BB H 0.319043 0.320514 0.704327 0.085 Uiso 0.346(3) 1 calc R U P B 2
O1C O 0.240(2) 0.4749(19) 0.6011(18) 0.068(2) Uani 0.122(3) 1 d D U P B 3
C1C C 0.257(2) 0.3999(19) 0.5311(15) 0.072(2) Uani 0.122(3) 1 d D U P B 3
H1CA H 0.345444 0.365785 0.519511 0.086 Uiso 0.122(3) 1 calc R U P B 3
H1CB H 0.213195 0.441962 0.468385 0.086 Uiso 0.122(3) 1 calc R U P B 3
C2C C 0.209(2) 0.3088(18) 0.5702(17) 0.069(2) Uani 0.122(3) 1 d D U P B 3
H2CA H 0.125679 0.325445 0.542381 0.083 Uiso 0.122(3) 1 calc R U P B 3
H2CB H 0.263591 0.233890 0.556438 0.083 Uiso 0.122(3) 1 calc R U P B 3
C3C C 0.209(3) 0.3138(16) 0.6765(15) 0.072(2) Uani 0.122(3) 1 d D U P B 3
H3CA H 0.291730 0.272723 0.708646 0.086 Uiso 0.122(3) 1 calc R U P B 3
H3CB H 0.150509 0.282516 0.708985 0.086 Uiso 0.122(3) 1 calc R U P B 3
C4C C 0.169(2) 0.4403(16) 0.6769(14) 0.071(2) Uani 0.122(3) 1 d D U P B 3
H4CA H 0.080270 0.478616 0.660770 0.085 Uiso 0.122(3) 1 calc R U P B 3
H4CB H 0.189247 0.456529 0.740987 0.085 Uiso 0.122(3) 1 calc R U P B 3
O2A O 0.2852(4) 0.6659(3) 0.6738(3) 0.0638(10) Uani 0.720(8) 1 d D U P B 1
C5A C 0.1588(5) 0.7315(5) 0.6555(4) 0.0830(14) Uani 0.720(8) 1 d D U P B 1
H5AA H 0.123729 0.704716 0.603632 0.100 Uiso 0.720(8) 1 calc R U P B 1
H5AB H 0.146875 0.812026 0.634076 0.100 Uiso 0.720(8) 1 calc R U P B 1
C6A C 0.0996(6) 0.7183(8) 0.7467(5) 0.1022(18) Uani 0.720(8) 1 d D U P B 1
H6AA H 0.061645 0.660584 0.746993 0.123 Uiso 0.720(8) 1 calc R U P B 1
H6AB H 0.035598 0.790720 0.756123 0.123 Uiso 0.720(8) 1 calc R U P B 1
C7A C 0.2035(5) 0.6800(7) 0.8281(3) 0.1027(17) Uani 0.720(8) 1 d D U P B 1
H7AA H 0.189994 0.737740 0.871317 0.123 Uiso 0.720(8) 1 calc R U P B 1
H7AB H 0.209165 0.607471 0.867941 0.123 Uiso 0.720(8) 1 calc R U P B 1
C8A C 0.3149(6) 0.6670(6) 0.7737(4) 0.0777(15) Uani 0.720(8) 1 d D U P B 1
H8AA H 0.342573 0.730600 0.778601 0.093 Uiso 0.720(8) 1 calc R U P B 1
H8AB H 0.381539 0.595529 0.800969 0.093 Uiso 0.720(8) 1 calc R U P B 1
O2B O 0.2683(11) 0.6361(11) 0.6836(9) 0.071(2) Uani 0.280(8) 1 d D U P B 2
C5B C 0.1362(11) 0.6872(15) 0.6704(10) 0.085(2) Uani 0.280(8) 1 d D U P B 2
H5BA H 0.101408 0.637006 0.643447 0.102 Uiso 0.280(8) 1 calc R U P B 2
H5BB H 0.110428 0.760996 0.626803 0.102 Uiso 0.280(8) 1 calc R U P B 2
C6B C 0.0988(16) 0.701(2) 0.7725(11) 0.089(3) Uani 0.280(8) 1 d D U P B 2
H6BA H 0.113031 0.628030 0.814586 0.107 Uiso 0.280(8) 1 calc R U P B 2
H6BB H 0.012277 0.751588 0.774148 0.107 Uiso 0.280(8) 1 calc R U P B 2
C7B C 0.1865(12) 0.7561(15) 0.7998(12) 0.097(2) Uani 0.280(8) 1 d D U P B 2
H7BA H 0.157600 0.837224 0.771196 0.117 Uiso 0.280(8) 1 calc R U P B 2
H7BB H 0.198157 0.748492 0.871503 0.117 Uiso 0.280(8) 1 calc R U P B 2
C8B C 0.3013(13) 0.6901(18) 0.7561(13) 0.081(3) Uani 0.280(8) 1 d D U P B 2
H8BA H 0.342613 0.741021 0.726141 0.098 Uiso 0.280(8) 1 calc R U P B 2
H8BB H 0.357857 0.632849 0.807099 0.098 Uiso 0.280(8) 1 calc R U P B 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
Li1 O2B 1.893(10) . ?
Li1 O1A 1.955(7) . ?
Li1 O1B 1.966(10) . ?
Li1 O2A 1.967(5) . ?
Li1 O1C 1.978(13) . ?
Li1 Sb1 2.916(4) . ?
Li1 Sb1 3.014(4) 2_666 ?
Sb1 C1 2.193(2) . ?
Sb1 C1' 2.207(14) . ?
Sb1 C16 2.209(3) . ?
Sb1 C16' 2.215(13) . ?
C1 C2 1.411(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.528(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.384(3) . ?
C4 C10 1.519(3) . ?
C5 C6 1.395(3) . ?
C6 C13 1.524(3) . ?
C7 C8 1.525(4) . ?
C7 C9 1.527(4) . ?
C10 C12 1.510(4) . ?
C10 C11 1.529(4) . ?
C13 C14 1.525(3) . ?
C13 C15 1.534(3) . ?
C1' C2' 1.396(12) . ?
C1' C6' 1.400(12) . ?
C2' C3' 1.402(13) . ?
C2' C7' 1.512(13) . ?
C3' C4' 1.379(12) . ?
C4' C5' 1.375(12) . ?
C4' C10' 1.531(13) . ?
C5' C6' 1.408(13) . ?
C6' C13' 1.501(13) . ?
C7' C9' 1.529(14) . ?
C7' C8' 1.538(14) . ?
C10' C11' 1.497(14) . ?
C10' C12' 1.522(14) . ?
C13' C15' 1.513(14) . ?
C13' C14' 1.527(14) . ?
C16 C17 1.409(4) . ?
C16 C21 1.419(4) . ?
C17 C18 1.397(4) . ?
C17 C22 1.529(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.387(4) . ?
C19 C25 1.527(3) . ?
C20 C21 1.395(4) . ?
C21 C28 1.524(4) . ?
C22 C23 1.526(5) . ?
C22 C24 1.534(5) . ?
C25 C26 1.521(4) . ?
C25 C27 1.523(7) . ?
C28 C29 1.529(4) . ?
C28 C30 1.531(5) . ?
C16' C17' 1.394(12) . ?
C16' C21' 1.408(12) . ?
C17' C18' 1.406(12) . ?
C17' C22' 1.514(12) . ?
C18' C19' 1.382(12) . ?
C19' C20' 1.382(11) . ?
C19' C25' 1.536(11) . ?
C20' C21' 1.402(12) . ?
C21' C28' 1.508(12) . ?
C22' C23' 1.524(13) . ?
C22' C24' 1.530(14) . ?
C25' C26' 1.492(12) . ?
C25' C27' 1.504(13) . ?
C28' C29' 1.512(13) . ?
C28' C30' 1.525(13) . ?
O1A C4A 1.434(9) . ?
O1A C1A 1.440(9) . ?
C1A C2A 1.483(7) . ?
C2A C3A 1.525(7) . ?
C3A C4A 1.474(8) . ?
O1B C4B 1.428(12) . ?
O1B C1B 1.447(10) . ?
C1B C2B 1.499(9) . ?
C2B C3B 1.500(10) . ?
C3B C4B 1.510(11) . ?
O1C C1C 1.429(14) . ?
O1C C4C 1.454(13) . ?
C1C C2C 1.504(14) . ?
C2C C3C 1.486(15) . ?
C3C C4C 1.520(14) . ?
O2A C5A 1.419(5) . ?
O2A C8A 1.431(6) . ?
C5A C6A 1.460(6) . ?
C6A C7A 1.553(8) . ?
C7A C8A 1.476(7) . ?
O2B C8B 1.426(13) . ?
O2B C5B 1.450(11) . ?
C5B C6B 1.499(12) . ?
C6B C7B 1.513(14) . ?
C7B C8B 1.493(13) . ?

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
O2B Li1 O1B 96.6(8) . . ?
O1A Li1 O2A 104.8(5) . . ?
O2B Li1 Sb1 127.7(5) . . ?
O1A Li1 Sb1 103.6(3) . . ?
O1B Li1 Sb1 98.1(4) . . ?
O2A Li1 Sb1 118.8(2) . . ?
O1C Li1 Sb1 101.3(7) . . ?
O2B Li1 Sb1 130.2(4) . 2_666 ?
O1A Li1 Sb1 107.8(5) . 2_666 ?
O1B Li1 Sb1 105.6(7) . 2_666 ?
O2A Li1 Sb1 126.5(2) . 2_666 ?
O1C Li1 Sb1 116.9(8) . 2_666 ?
Sb1 Li1 Sb1 92.97(10) . 2_666 ?
C1 Sb1 C16 95.1(2) . . ?
C1' Sb1 C16' 91.9(16) . . ?
C1 Sb1 Li1 121.20(10) . . ?
C1' Sb1 Li1 128.5(6) . . ?
C16 Sb1 Li1 119.3(2) . . ?
C16' Sb1 Li1 123.9(11) . . ?
C1 Sb1 Li1 95.47(13) . 2_666 ?
C16 Sb1 Li1 139.88(13) . 2_666 ?
Li1 Sb1 Li1 87.03(10) . 2_666 ?
C2 C1 C6 117.63(17) . . ?
C2 C1 Sb1 120.41(15) . . ?
C6 C1 Sb1 121.88(15) . . ?
C3 C2 C1 120.17(19) . . ?
C3 C2 C7 116.73(19) . . ?
C1 C2 C7 123.10(18) . . ?
C4 C3 C2 122.24(19) . . ?
C5 C4 C3 117.49(17) . . ?
C5 C4 C10 121.14(18) . . ?
C3 C4 C10 121.37(19) . . ?
C4 C5 C6 122.32(18) . . ?
C5 C6 C1 120.08(18) . . ?
C5 C6 C13 117.69(18) . . ?
C1 C6 C13 122.23(18) . . ?
C8 C7 C9 111.0(2) . . ?
C8 C7 C2 111.8(2) . . ?
C9 C7 C2 111.8(2) . . ?
C12 C10 C4 111.8(2) . . ?
C12 C10 C11 110.7(3) . . ?
C4 C10 C11 110.9(2) . . ?
C6 C13 C14 113.6(2) . . ?
C6 C13 C15 110.4(2) . . ?
C14 C13 C15 110.3(3) . . ?
C2' C1' C6' 121.6(12) . . ?
C2' C1' Sb1 120.3(10) . . ?
C6' C1' Sb1 117.8(11) . . ?
C1' C2' C3' 117.7(13) . . ?
C1' C2' C7' 124.7(14) . . ?
C3' C2' C7' 117.3(13) . . ?
C4' C3' C2' 121.2(13) . . ?
C5' C4' C3' 120.3(12) . . ?
C5' C4' C10' 120.1(14) . . ?
C3' C4' C10' 119.1(14) . . ?
C4' C5' C6' 120.3(13) . . ?
C1' C6' C5' 118.5(12) . . ?
C1' C6' C13' 122.4(14) . . ?
C5' C6' C13' 118.7(14) . . ?
C2' C7' C9' 113.0(16) . . ?
C2' C7' C8' 110.1(16) . . ?
C9' C7' C8' 108.4(18) . . ?
C11' C10' C12' 116.5(19) . . ?
C11' C10' C4' 114.0(19) . . ?
C12' C10' C4' 110.5(15) . . ?
C6' C13' C15' 115.7(19) . . ?
C6' C13' C14' 117.8(16) . . ?
C15' C13' C14' 110.4(18) . . ?
C17 C16 C21 117.6(3) . . ?
C17 C16 Sb1 121.3(2) . . ?
C21 C16 Sb1 121.0(2) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 C22 116.7(3) . . ?
C16 C17 C22 122.7(3) . . ?
C19 C18 C17 122.1(3) . . ?
C18 C19 C20 117.0(2) . . ?
C18 C19 C25 123.2(3) . . ?
C20 C19 C25 119.8(2) . . ?
C19 C20 C21 123.3(3) . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C28 117.0(3) . . ?
C16 C21 C28 123.8(3) . . ?
C23 C22 C17 110.6(4) . . ?
C23 C22 C24 110.4(4) . . ?
C17 C22 C24 112.2(3) . . ?
C26 C25 C27 110.0(5) . . ?
C26 C25 C19 113.9(3) . . ?
C27 C25 C19 109.6(4) . . ?
C21 C28 C29 110.3(3) . . ?
C21 C28 C30 112.7(3) . . ?
C29 C28 C30 110.9(4) . . ?
C17' C16' C21' 117.6(11) . . ?
C17' C16' Sb1 122.9(10) . . ?
C21' C16' Sb1 119.2(10) . . ?
C16' C17' C18' 119.6(12) . . ?
C16' C17' C22' 123.4(13) . . ?
C18' C17' C22' 116.3(12) . . ?
C19' C18' C17' 122.6(12) . . ?
C20' C19' C18' 118.0(10) . . ?
C20' C19' C25' 121.1(10) . . ?
C18' C19' C25' 120.9(10) . . ?
C19' C20' C21' 120.5(11) . . ?
C20' C21' C16' 121.5(11) . . ?
C20' C21' C28' 114.9(11) . . ?
C16' C21' C28' 123.5(12) . . ?
C17' C22' C23' 115.6(16) . . ?
C17' C22' C24' 109.9(15) . . ?
C23' C22' C24' 108.4(16) . . ?
C26' C25' C27' 114.7(14) . . ?
C26' C25' C19' 111.9(11) . . ?
C27' C25' C19' 115.6(13) . . ?
C21' C28' C29' 113.6(15) . . ?
C21' C28' C30' 111.5(12) . . ?
C29' C28' C30' 111.0(14) . . ?
C4A O1A C1A 107.5(5) . . ?
C4A O1A Li1 129.7(7) . . ?
C1A O1A Li1 122.9(6) . . ?
O1A C1A C2A 107.4(5) . . ?
C1A C2A C3A 104.9(4) . . ?
C4A C3A C2A 101.4(4) . . ?
O1A C4A C3A 107.2(6) . . ?
C4B O1B C1B 108.9(8) . . ?
C4B O1B Li1 124.0(8) . . ?
C1B O1B Li1 126.7(8) . . ?
O1B C1B C2B 106.8(7) . . ?
C1B C2B C3B 102.8(6) . . ?
C2B C3B C4B 104.2(7) . . ?
O1B C4B C3B 107.1(8) . . ?
C1C O1C C4C 106.6(11) . . ?
C1C O1C Li1 112.1(13) . . ?
C4C O1C Li1 135.7(16) . . ?
O1C C1C C2C 108.6(12) . . ?
C3C C2C C1C 101.9(12) . . ?
C2C C3C C4C 101.6(12) . . ?
O1C C4C C3C 102.6(13) . . ?
C5A O2A C8A 106.9(4) . . ?
C5A O2A Li1 119.4(4) . . ?
C8A O2A Li1 127.3(4) . . ?
O2A C5A C6A 107.0(4) . . ?
C5A C6A C7A 105.2(5) . . ?
C8A C7A C6A 103.8(4) . . ?
O2A C8A C7A 107.6(4) . . ?
C8B O2B C5B 105.3(9) . . ?
C8B O2B Li1 130.9(9) . . ?
C5B O2B Li1 122.1(9) . . ?
O2B C5B C6B 102.3(10) . . ?
C5B C6B C7B 98.3(10) . . ?
C8B C7B C6B 102.2(11) . . ?
O2B C8B C7B 107.6(10) . . ?

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2078148'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Sb, C4 H8 Na O, 2(C7 H8)'
_chemical_formula_sum            'C48 H70 Na O Sb'
_chemical_formula_weight         807.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.024(3)
_cell_length_b                   14.249(3)
_cell_length_c                   14.446(2)
_cell_angle_alpha                66.86(2)
_cell_angle_beta                 61.49(2)
_cell_angle_gamma                78.69(2)
_cell_volume                     2332.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.844
_cell_measurement_theta_max      26.3635

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3715
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109940
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9515
_reflns_number_gt                8478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0011P)²+3.3897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9515
_refine_ls_number_parameters     711
_refine_ls_number_restraints     2338
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.09946(2) 0.37409(2) 0.55990(2) 0.03136(6) Uani 1 1 d . . . . .
Na1 Na 0.15234(10) 0.58070(10) 0.35328(11) 0.0574(3) Uani 1 1 d . . . . .
C1 C 0.11859(19) 0.35432(19) 0.7087(2) 0.0313(5) Uani 1 1 d . . . . .
C2 C 0.0716(2) 0.2708(2) 0.8088(2) 0.0388(6) Uani 1 1 d . . . . .
C3 C 0.0781(3) 0.2636(3) 0.9046(2) 0.0520(8) Uani 1 1 d . . . . .
H3 H 0.046880 0.206347 0.971130 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1285(3) 0.3372(3) 0.9064(3) 0.0559(8) Uani 1 1 d . . . . .
C5 C 0.1753(2) 0.4175(3) 0.8084(3) 0.0502(7) Uani 1 1 d . . . . .
H5 H 0.210500 0.468324 0.808001 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1734(2) 0.4277(2) 0.7092(2) 0.0354(5) Uani 1 1 d . . . . .
C7 C 0.0131(2) 0.1855(2) 0.8182(2) 0.0470(7) Uani 1 1 d . . . . .
H7 H 0.011258 0.204011 0.744730 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0733(3) 0.0832(3) 0.8384(3) 0.0651(10) Uani 1 1 d . . . . .
H8A H 0.147307 0.090111 0.777564 0.098 Uiso 1 1 calc R U . . .
H8B H 0.035046 0.031259 0.840408 0.098 Uiso 1 1 calc R U . . .
H8C H 0.076167 0.062587 0.910271 0.098 Uiso 1 1 calc R U . . .
C9 C -0.1042(3) 0.1757(3) 0.9088(3) 0.0680(10) Uani 1 1 d . . . . .
H9A H -0.141956 0.241355 0.893385 0.102 Uiso 1 1 calc R U . . .
H9B H -0.105252 0.155586 0.982368 0.102 Uiso 1 1 calc R U . . .
H9C H -0.140707 0.123692 0.908679 0.102 Uiso 1 1 calc R U . . .
C10 C 0.1319(4) 0.3299(4) 1.0128(3) 0.0826(13) Uani 1 1 d . . . . .
H10 H 0.174806 0.389752 0.991197 0.099 Uiso 1 1 calc R U . . .
C11 C 0.1908(6) 0.2389(6) 1.0534(5) 0.161(3) Uani 1 1 d . . . . .
H11A H 0.259512 0.232126 0.990533 0.241 Uiso 1 1 calc R U . . .
H11B H 0.146691 0.178295 1.086613 0.241 Uiso 1 1 calc R U . . .
H11C H 0.205587 0.245635 1.110374 0.241 Uiso 1 1 calc R U . . .
C12 C 0.0225(4) 0.3419(5) 1.1012(4) 0.1104(19) Uani 1 1 d . . . . .
H12A H 0.029563 0.345123 1.164151 0.166 Uiso 1 1 calc R U . . .
H12B H -0.022381 0.283468 1.127685 0.166 Uiso 1 1 calc R U . . .
H12C H -0.011753 0.404928 1.069958 0.166 Uiso 1 1 calc R U . . .
C13 C 0.2314(2) 0.5176(2) 0.6047(2) 0.0398(6) Uani 1 1 d . . . . .
H13 H 0.250833 0.497193 0.538935 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3376(3) 0.5448(3) 0.5936(3) 0.0691(10) Uani 1 1 d . . . . .
H14A H 0.376213 0.595787 0.519257 0.104 Uiso 1 1 calc R U . . .
H14B H 0.382966 0.483373 0.602779 0.104 Uiso 1 1 calc R U . . .
H14C H 0.321487 0.572785 0.651699 0.104 Uiso 1 1 calc R U . . .
C15 C 0.1577(3) 0.6117(3) 0.5948(3) 0.0691(10) Uani 1 1 d . . . . .
H15A H 0.197696 0.667416 0.525517 0.104 Uiso 1 1 calc R U . . .
H15B H 0.134258 0.632761 0.659558 0.104 Uiso 1 1 calc R U . . .
H15C H 0.094068 0.595417 0.593031 0.104 Uiso 1 1 calc R U . . .
C16 C 0.17645(19) 0.22827(17) 0.5420(2) 0.0286(5) Uani 1 1 d . . . . .
C17 C 0.1222(2) 0.1565(2) 0.5395(2) 0.0360(6) Uani 1 1 d . . . . .
C18 C 0.1655(2) 0.0584(2) 0.5468(3) 0.0424(6) Uani 1 1 d . . . . .
H18 H 0.127109 0.010393 0.546646 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2624(2) 0.02858(19) 0.5541(3) 0.0399(6) Uani 1 1 d . . . . .
C20 C 0.3185(2) 0.1013(2) 0.5486(2) 0.0374(6) Uani 1 1 d . . . . .
H20 H 0.387154 0.083422 0.549298 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2786(2) 0.20026(18) 0.5422(2) 0.0311(5) Uani 1 1 d . . . . .
C22 C 0.0167(2) 0.1813(2) 0.5279(3) 0.0495(8) Uani 1 1 d . . . . .
H22 H -0.000478 0.254970 0.518757 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0285(3) 0.1675(3) 0.4238(3) 0.0619(9) Uani 1 1 d . . . . .
H23A H 0.086825 0.211132 0.357080 0.093 Uiso 1 1 calc R U . . .
H23B H -0.039785 0.186553 0.417595 0.093 Uiso 1 1 calc R U . . .
H23C H 0.046120 0.095990 0.429689 0.093 Uiso 1 1 calc R U . . .
C24 C -0.0782(3) 0.1201(4) 0.6317(4) 0.0757(12) Uani 1 1 d . . . . .
H24A H -0.144019 0.139015 0.620585 0.114 Uiso 1 1 calc R U . . .
H24B H -0.088790 0.134574 0.696917 0.114 Uiso 1 1 calc R U . . .
H24C H -0.063026 0.047084 0.644533 0.114 Uiso 1 1 calc R U . . .
C25 C 0.3043(3) -0.0810(2) 0.5703(3) 0.0533(8) Uani 1 1 d . . . . .
H25 H 0.376674 -0.084161 0.569212 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3200(3) -0.1165(3) 0.4778(4) 0.0691(10) Uani 1 1 d . . . . .
H26A H 0.373372 -0.073081 0.405555 0.104 Uiso 1 1 calc R U . . .
H26B H 0.250691 -0.111845 0.475013 0.104 Uiso 1 1 calc R U . . .
H26C H 0.346030 -0.187390 0.492992 0.104 Uiso 1 1 calc R U . . .
C27 C 0.2297(4) -0.1537(3) 0.6836(4) 0.0887(14) Uani 1 1 d . . . . .
H27A H 0.158206 -0.152927 0.686772 0.133 Uiso 1 1 calc R U . . .
H27B H 0.222390 -0.132251 0.743362 0.133 Uiso 1 1 calc R U . . .
H27C H 0.260474 -0.222972 0.693778 0.133 Uiso 1 1 calc R U . . .
C28 C 0.3510(2) 0.2746(2) 0.5316(2) 0.0392(6) Uani 1 1 d . . . . .
H28 H 0.308670 0.339526 0.534030 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4512(2) 0.2995(3) 0.4169(3) 0.0553(8) Uani 1 1 d . . . . .
H29A H 0.428026 0.325206 0.357072 0.083 Uiso 1 1 calc R U . . .
H29B H 0.495452 0.237538 0.412136 0.083 Uiso 1 1 calc R U . . .
H29C H 0.494181 0.351523 0.408354 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3834(3) 0.2380(3) 0.6266(3) 0.0549(8) Uani 1 1 d . . . . .
H30A H 0.423373 0.173181 0.628077 0.082 Uiso 1 1 calc R U . . .
H30B H 0.318096 0.228100 0.698233 0.082 Uiso 1 1 calc R U . . .
H30C H 0.429577 0.289007 0.614889 0.082 Uiso 1 1 calc R U . . .
O1A O 0.3160(8) 0.6605(9) 0.2478(10) 0.087(3) Uani 0.592(12) 1 d D U P A 1
C1A C 0.3675(7) 0.7194(9) 0.1323(8) 0.101(4) Uani 0.592(12) 1 d D U P A 1
H1AA H 0.339834 0.790531 0.119798 0.121 Uiso 0.592(12) 1 calc R U P A 1
H1AB H 0.351379 0.691118 0.088753 0.121 Uiso 0.592(12) 1 calc R U P A 1
C2A C 0.4807(8) 0.7178(11) 0.0958(7) 0.111(4) Uani 0.592(12) 1 d D U P A 1
H2AA H 0.510576 0.787545 0.050818 0.133 Uiso 0.592(12) 1 calc R U P A 1
H2AB H 0.517925 0.673851 0.049491 0.133 Uiso 0.592(12) 1 calc R U P A 1
C3A C 0.4952(10) 0.6745(17) 0.2039(12) 0.149(7) Uani 0.592(12) 1 d D U P A 1
H3AA H 0.550642 0.619288 0.200110 0.179 Uiso 0.592(12) 1 calc R U P A 1
H3AB H 0.517590 0.728614 0.216118 0.179 Uiso 0.592(12) 1 calc R U P A 1
C4A C 0.3954(10) 0.6374(16) 0.2881(9) 0.153(5) Uani 0.592(12) 1 d D U P A 1
H4AA H 0.372510 0.667262 0.347079 0.184 Uiso 0.592(12) 1 calc R U P A 1
H4AB H 0.400707 0.562426 0.322553 0.184 Uiso 0.592(12) 1 calc R U P A 1
O1B O 0.3171(11) 0.6461(12) 0.2592(19) 0.101(6) Uani 0.408(12) 1 d D U P A 2
C1B C 0.3519(11) 0.7489(11) 0.202(2) 0.163(9) Uani 0.408(12) 1 d D U P A 2
H1BA H 0.323349 0.784312 0.146320 0.195 Uiso 0.408(12) 1 calc R U P A 2
H1BB H 0.324634 0.785112 0.256573 0.195 Uiso 0.408(12) 1 calc R U P A 2
C2B C 0.4656(12) 0.7489(13) 0.149(3) 0.170(9) Uani 0.408(12) 1 d D U P A 2
H2BA H 0.493926 0.791456 0.170105 0.205 Uiso 0.408(12) 1 calc R U P A 2
H2BB H 0.492812 0.775991 0.066118 0.205 Uiso 0.408(12) 1 calc R U P A 2
C3B C 0.5010(12) 0.6367(14) 0.188(2) 0.132(9) Uani 0.408(12) 1 d D U P A 2
H3BA H 0.548196 0.614712 0.123160 0.159 Uiso 0.408(12) 1 calc R U P A 2
H3BB H 0.541822 0.628151 0.231413 0.159 Uiso 0.408(12) 1 calc R U P A 2
C4B C 0.4085(10) 0.5804(10) 0.2549(15) 0.102(5) Uani 0.408(12) 1 d D U P A 2
H4BA H 0.402668 0.544484 0.331616 0.122 Uiso 0.408(12) 1 calc R U P A 2
H4BB H 0.410755 0.528599 0.224107 0.122 Uiso 0.408(12) 1 calc R U P A 2
C5A C 0.2668(7) 0.6291(5) -0.0798(6) 0.162(3) Uani 1 1 d D . . . .
H5AA H 0.196047 0.662388 -0.069121 0.243 Uiso 1 1 calc R U . . .
H5AB H 0.320387 0.680202 -0.106730 0.243 Uiso 1 1 calc R U . . .
H5AC H 0.289662 0.595825 -0.135192 0.243 Uiso 1 1 calc R U . . .
C6A C 0.2581(4) 0.5508(3) 0.0295(4) 0.0853(13) Uani 1 1 d D . . . .
C7A C 0.3447(4) 0.4927(4) 0.0391(4) 0.0947(15) Uani 1 1 d D . . . .
H7A H 0.412676 0.503810 -0.025923 0.114 Uiso 1 1 calc R U . . .
C8A C 0.3392(4) 0.4198(5) 0.1365(5) 0.1079(17) Uani 1 1 d D . . . .
H8AA H 0.402334 0.381540 0.138185 0.129 Uiso 1 1 calc R U . . .
C9A C 0.2456(4) 0.4016(4) 0.2298(4) 0.0926(14) Uani 1 1 d D . . . .
H9AA H 0.242287 0.351725 0.298337 0.111 Uiso 1 1 calc R U . . .
C10A C 0.1554(4) 0.4546(4) 0.2263(4) 0.0874(14) Uani 1 1 d D . . . .
H10A H 0.088318 0.440242 0.292343 0.105 Uiso 1 1 calc R U . . .
C11A C 0.1592(4) 0.5298(4) 0.1275(5) 0.0911(15) Uani 1 1 d D . . . .
H11D H 0.095292 0.566752 0.126308 0.109 Uiso 1 1 calc R U . . .
C12A C 0.6597(16) -0.0440(16) 0.0651(17) 0.114(5) Uani 0.367(3) 1 d D U P B 1
H12D H 0.622250 -0.075811 0.042581 0.170 Uiso 0.367(3) 1 calc R U P B 1
H12E H 0.719150 -0.002006 -0.001923 0.170 Uiso 0.367(3) 1 calc R U P B 1
H12F H 0.689102 -0.097243 0.113001 0.170 Uiso 0.367(3) 1 calc R U P B 1
C13A C 0.5837(13) 0.0197(13) 0.1269(14) 0.097(3) Uani 0.367(3) 1 d D U P B 1
C14A C 0.6142(15) 0.0737(15) 0.1689(17) 0.104(4) Uani 0.367(3) 1 d D U P B 1
H14D H 0.687594 0.071331 0.155953 0.125 Uiso 0.367(3) 1 calc R U P B 1
C15A C 0.5408(14) 0.1302(14) 0.2283(16) 0.106(3) Uani 0.367(3) 1 d D U P B 1
H15D H 0.562691 0.167323 0.256959 0.127 Uiso 0.367(3) 1 calc R U P B 1
C16A C 0.4325(15) 0.1343(15) 0.2481(17) 0.106(3) Uani 0.367(3) 1 d D U P B 1
H16A H 0.378720 0.169908 0.293916 0.127 Uiso 0.367(3) 1 calc R U P B 1
C17A C 0.4071(14) 0.0841(14) 0.1978(16) 0.113(3) Uani 0.367(3) 1 d D U P B 1
H17A H 0.336889 0.094173 0.200720 0.136 Uiso 0.367(3) 1 calc R U P B 1
C18A C 0.4777(14) 0.0216(17) 0.145(2) 0.102(3) Uani 0.367(3) 1 d D U P B 1
H18A H 0.455034 -0.019518 0.120933 0.122 Uiso 0.367(3) 1 calc R U P B 1
C12B C 0.658(2) 0.038(3) 0.161(3) 0.101(6) Uani 0.179(3) 1 d D U P C 2
H12G H 0.691433 -0.009366 0.120100 0.151 Uiso 0.179(3) 1 calc R U P C 2
H12H H 0.694981 0.103708 0.116319 0.151 Uiso 0.179(3) 1 calc R U P C 2
H12I H 0.663106 0.009818 0.232535 0.151 Uiso 0.179(3) 1 calc R U P C 2
C13B C 0.543(2) 0.0533(18) 0.1845(19) 0.111(4) Uani 0.179(3) 1 d D U P C 2
C14B C 0.477(3) 0.117(3) 0.242(3) 0.113(5) Uani 0.179(3) 1 d D U P C 2
H14E H 0.504706 0.148984 0.270650 0.135 Uiso 0.179(3) 1 calc R U P C 2
C15B C 0.372(3) 0.133(3) 0.257(4) 0.115(5) Uani 0.179(3) 1 d D U P C 2
H15E H 0.330532 0.183579 0.289070 0.139 Uiso 0.179(3) 1 calc R U P C 2
C16B C 0.325(2) 0.080(3) 0.228(3) 0.116(5) Uani 0.179(3) 1 d D U P C 2
H16B H 0.249442 0.087652 0.246739 0.139 Uiso 0.179(3) 1 calc R U P C 2
C17B C 0.389(3) 0.016(3) 0.171(3) 0.118(5) Uani 0.179(3) 1 d D U P C 2
H17B H 0.360472 -0.019296 0.145975 0.141 Uiso 0.179(3) 1 calc R U P C 2
C18B C 0.497(2) 0.002(3) 0.151(3) 0.111(4) Uani 0.179(3) 1 d D U P C 2
H18B H 0.541128 -0.043433 0.113841 0.133 Uiso 0.179(3) 1 calc R U P C 2
C12C C 0.656(3) -0.032(3) 0.100(3) 0.117(9) Uani 0.220(3) 1 d D U P D 3
H12J H 0.712033 -0.006893 0.106633 0.175 Uiso 0.220(3) 1 calc R U P D 3
H12K H 0.643279 -0.104401 0.146270 0.175 Uiso 0.220(3) 1 calc R U P D 3
H12L H 0.679695 -0.023026 0.021622 0.175 Uiso 0.220(3) 1 calc R U P D 3
C13C C 0.555(2) 0.0259(18) 0.1396(18) 0.107(4) Uani 0.220(3) 1 d D U P D 3
C14C C 0.462(2) 0.007(2) 0.140(3) 0.113(4) Uani 0.220(3) 1 d D U P D 3
H14F H 0.463816 -0.043642 0.112385 0.135 Uiso 0.220(3) 1 calc R U P D 3
C15C C 0.366(2) 0.060(2) 0.181(3) 0.117(4) Uani 0.220(3) 1 d D U P D 3
H15F H 0.300246 0.043598 0.186571 0.140 Uiso 0.220(3) 1 calc R U P D 3
C16C C 0.372(2) 0.1388(19) 0.211(2) 0.121(5) Uani 0.220(3) 1 d D U P D 3
H16C H 0.310062 0.182316 0.230645 0.145 Uiso 0.220(3) 1 calc R U P D 3
C17C C 0.462(2) 0.1564(19) 0.215(2) 0.117(5) Uani 0.220(3) 1 d D U P D 3
H17C H 0.459827 0.207266 0.243458 0.140 Uiso 0.220(3) 1 calc R U P D 3
C18C C 0.556(2) 0.101(2) 0.179(2) 0.109(4) Uani 0.220(3) 1 d D U P D 3
H18C H 0.619443 0.112973 0.179791 0.130 Uiso 0.220(3) 1 calc R U P D 3
C12D C 0.3367(18) 0.115(3) 0.250(3) 0.140(8) Uani 0.234(3) 1 d D U P E 4
H12M H 0.302743 0.104437 0.209490 0.210 Uiso 0.234(3) 1 calc R U P E 4
H12N H 0.304429 0.068604 0.328498 0.210 Uiso 0.234(3) 1 calc R U P E 4
H12O H 0.324699 0.185712 0.248174 0.210 Uiso 0.234(3) 1 calc R U P E 4
C13D C 0.4546(17) 0.094(2) 0.197(2) 0.109(4) Uani 0.234(3) 1 d D U P E 4
C14D C 0.527(2) 0.101(2) 0.233(3) 0.109(4) Uani 0.234(3) 1 d D U P E 4
H14G H 0.505265 0.133725 0.285990 0.131 Uiso 0.234(3) 1 calc R U P E 4
C15D C 0.629(2) 0.062(2) 0.192(2) 0.104(4) Uani 0.234(3) 1 d D U P E 4
H15G H 0.681307 0.073125 0.211542 0.124 Uiso 0.234(3) 1 calc R U P E 4
C16D C 0.6560(18) 0.007(2) 0.123(2) 0.103(4) Uani 0.234(3) 1 d D U P E 4
H16D H 0.728575 -0.015558 0.089664 0.124 Uiso 0.234(3) 1 calc R U P E 4
C17D C 0.578(2) -0.0144(19) 0.103(2) 0.107(4) Uani 0.234(3) 1 d D U P E 4
H17D H 0.586904 -0.070003 0.079146 0.129 Uiso 0.234(3) 1 calc R U P E 4
C18D C 0.4871(19) 0.047(2) 0.119(2) 0.107(4) Uani 0.234(3) 1 d D U P E 4
H18D H 0.447589 0.056105 0.077873 0.128 Uiso 0.234(3) 1 calc R U P E 4


_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 C1 2.195(2) . ?
Sb1 C16 2.197(2) . ?
Sb1 Na1 3.1564(16) . ?
Sb1 Na1 3.1579(15) 2_566 ?
Na1 O1B 2.215(15) . ?
Na1 O1A 2.281(9) . ?
Na1 C10A 3.014(5) . ?
C1 C2 1.409(4) . ?
C1 C6 1.419(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.524(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.371(5) . ?
C4 C10 1.521(4) . ?
C5 C6 1.394(4) . ?
C6 C13 1.515(4) . ?
C7 C9 1.526(4) . ?
C7 C8 1.531(5) . ?
C10 C11 1.467(7) . ?
C10 C12 1.487(6) . ?
C13 C15 1.528(4) . ?
C13 C14 1.531(4) . ?
C16 C17 1.409(3) . ?
C16 C21 1.411(3) . ?
C17 C18 1.395(4) . ?
C17 C22 1.525(3) . ?
C18 C19 1.384(4) . ?
C19 C20 1.377(4) . ?
C19 C25 1.524(4) . ?
C20 C21 1.395(3) . ?
C21 C28 1.524(3) . ?
C22 C24 1.517(5) . ?
C22 C23 1.519(5) . ?
C25 C26 1.515(5) . ?
C25 C27 1.518(5) . ?
C28 C30 1.517(4) . ?
C28 C29 1.535(4) . ?
O1A C1A 1.413(11) . ?
O1A C4A 1.419(11) . ?
C1A C2A 1.413(10) . ?
C2A C3A 1.535(15) . ?
C3A C4A 1.371(11) . ?
O1B C1B 1.417(13) . ?
O1B C4B 1.422(13) . ?
C1B C2B 1.401(13) . ?
C2B C3B 1.540(18) . ?
C3B C4B 1.365(13) . ?
C5A C6A 1.496(6) . ?
C6A C7A 1.363(6) . ?
C6A C11A 1.404(6) . ?
C7A C8A 1.359(6) . ?
C8A C9A 1.333(6) . ?
C9A C10A 1.353(6) . ?
C10A C11A 1.391(6) . ?
C12A C13A 1.451(13) . ?
C13A C14A 1.374(12) . ?
C13A C18A 1.379(12) . ?
C14A C15A 1.349(12) . ?
C15A C16A 1.398(12) . ?
C16A C17A 1.385(12) . ?
C17A C18A 1.351(12) . ?
C12B C13B 1.467(16) . ?
C13B C14B 1.375(13) . ?
C13B C18B 1.385(13) . ?
C14B C15B 1.363(14) . ?
C15B C16B 1.391(14) . ?
C16B C17B 1.376(14) . ?
C17B C18B 1.386(14) . ?
C12C C13C 1.463(15) . ?
C13C C14C 1.377(13) . ?
C13C C18C 1.390(13) . ?
C14C C15C 1.388(13) . ?
C15C C16C 1.385(14) . ?
C16C C17C 1.371(13) . ?
C17C C18C 1.381(13) . ?
C12D C13D 1.480(16) . ?
C13D C14D 1.376(13) . ?
C13D C18D 1.382(13) . ?
C14D C15D 1.359(13) . ?
C15D C16D 1.374(13) . ?
C16D C17D 1.372(13) . ?
C17D C18D 1.371(13) . ?

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
C1 Sb1 C16 95.98(9) . . ?
C1 Sb1 Na1 122.65(7) . . ?
C16 Sb1 Na1 122.39(7) . . ?
C1 Sb1 Na1 100.48(7) . 2_566 ?
C16 Sb1 Na1 124.28(7) . 2_566 ?
Na1 Sb1 Na1 91.38(4) . 2_566 ?
O1B Na1 C10A 104.4(7) . . ?
O1A Na1 C10A 104.6(4) . . ?
O1B Na1 Sb1 120.5(4) . . ?
O1A Na1 Sb1 125.5(3) . . ?
C10A Na1 Sb1 85.52(11) . . ?
O1A Na1 Sb1 141.8(3) . 2_566 ?
C10A Na1 Sb1 93.57(10) . 2_566 ?
Sb1 Na1 Sb1 88.62(4) . 2_566 ?
C2 C1 C6 117.9(2) . . ?
C2 C1 Sb1 120.80(18) . . ?
C6 C1 Sb1 121.21(18) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 117.2(3) . . ?
C1 C2 C7 123.0(2) . . ?
C4 C3 C2 122.3(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C10 120.8(3) . . ?
C3 C4 C10 121.7(3) . . ?
C4 C5 C6 122.8(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C13 118.3(2) . . ?
C1 C6 C13 122.2(2) . . ?
C2 C7 C9 111.8(3) . . ?
C2 C7 C8 112.0(3) . . ?
C9 C7 C8 110.6(3) . . ?
C11 C10 C12 113.2(5) . . ?
C11 C10 C4 112.7(4) . . ?
C12 C10 C4 112.3(3) . . ?
C6 C13 C15 112.1(2) . . ?
C6 C13 C14 113.9(3) . . ?
C15 C13 C14 110.2(3) . . ?
C17 C16 C21 117.9(2) . . ?
C17 C16 Sb1 121.45(17) . . ?
C21 C16 Sb1 120.42(17) . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 C22 117.3(2) . . ?
C16 C17 C22 122.7(2) . . ?
C19 C18 C17 122.2(2) . . ?
C20 C19 C18 117.4(2) . . ?
C20 C19 C25 121.2(2) . . ?
C18 C19 C25 121.4(2) . . ?
C19 C20 C21 122.7(2) . . ?
C20 C21 C16 119.6(2) . . ?
C20 C21 C28 117.3(2) . . ?
C16 C21 C28 123.0(2) . . ?
C24 C22 C23 110.5(3) . . ?
C24 C22 C17 112.5(3) . . ?
C23 C22 C17 111.7(3) . . ?
C26 C25 C27 109.7(3) . . ?
C26 C25 C19 113.0(3) . . ?
C27 C25 C19 111.0(3) . . ?
C30 C28 C21 113.5(2) . . ?
C30 C28 C29 111.1(2) . . ?
C21 C28 C29 110.1(2) . . ?
C1A O1A C4A 107.0(7) . . ?
C1A O1A Na1 130.5(8) . . ?
C4A O1A Na1 121.2(8) . . ?
O1A C1A C2A 109.4(7) . . ?
C1A C2A C3A 105.1(7) . . ?
C4A C3A C2A 105.1(9) . . ?
C3A C4A O1A 111.8(9) . . ?
C1B O1B C4B 109.3(11) . . ?
C1B O1B Na1 130.9(10) . . ?
C4B O1B Na1 119.7(10) . . ?
C2B C1B O1B 108.2(11) . . ?
C1B C2B C3B 105.8(10) . . ?
C4B C3B C2B 106.7(10) . . ?
C3B C4B O1B 109.3(11) . . ?
C7A C6A C11A 115.9(4) . . ?
C7A C6A C5A 122.0(5) . . ?
C11A C6A C5A 122.1(5) . . ?
C8A C7A C6A 123.5(5) . . ?
C9A C8A C7A 120.4(5) . . ?
C8A C9A C10A 119.5(5) . . ?
C9A C10A C11A 121.1(4) . . ?
C9A C10A Na1 93.8(3) . . ?
C11A C10A Na1 101.6(3) . . ?
C10A C11A C6A 119.6(4) . . ?
C14A C13A C18A 120.8(12) . . ?
C14A C13A C12A 122.1(13) . . ?
C18A C13A C12A 117.0(13) . . ?
C15A C14A C13A 120.5(13) . . ?
C14A C15A C16A 120.3(13) . . ?
C17A C16A C15A 117.1(13) . . ?
C18A C17A C16A 123.0(14) . . ?
C17A C18A C13A 117.6(13) . . ?
C14B C13B C18B 118.0(15) . . ?
C14B C13B C12B 120.9(17) . . ?
C18B C13B C12B 121.1(18) . . ?
C15B C14B C13B 119.6(17) . . ?
C14B C15B C16B 122.5(18) . . ?
C17B C16B C15B 118.1(17) . . ?
C16B C17B C18B 118.8(17) . . ?
C13B C18B C17B 122.5(17) . . ?
C14C C13C C18C 120.5(15) . . ?
C14C C13C C12C 122.3(17) . . ?
C18C C13C C12C 117.2(17) . . ?
C13C C14C C15C 122.2(16) . . ?
C16C C15C C14C 115.7(16) . . ?
C17C C16C C15C 122.9(17) . . ?
C16C C17C C18C 120.2(17) . . ?
C17C C18C C13C 118.1(16) . . ?
C14D C13D C18D 119.2(15) . . ?
C14D C13D C12D 124.9(18) . . ?
C18D C13D C12D 114.8(17) . . ?
C15D C14D C13D 120.7(16) . . ?
C14D C15D C16D 118.8(16) . . ?
C17D C16D C15D 120.2(16) . . ?
C18D C17D C16D 117.9(17) . . ?
C17D C18D C13D 118.0(16) . . ?

_refine_diff_density_max         2.258
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT910_sad_a               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: They were in the shadow of the beam stop
;
# end Validation Reply Form

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2078145'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H92 Sb2, C6 H14'
_chemical_formula_sum            'C66 H106 Sb2'
_chemical_formula_weight         1143.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.255(2)
_cell_length_b                   19.142(3)
_cell_length_c                   25.810(4)
_cell_angle_alpha                108.36(3)
_cell_angle_beta                 92.72(2)
_cell_angle_gamma                90.10(2)
_cell_volume                     6207(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.1715
_cell_measurement_theta_max      25.302

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            238565
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.832
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22677
_reflns_number_gt                20013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0044P)²+22.3223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22677
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.31121(2) -0.06449(2) 0.24911(2) 0.01326(5) Uani 1 1 d . . . . .
Sb2 Sb 0.30399(2) 0.08794(2) 0.25756(2) 0.01310(5) Uani 1 1 d . . . . .
Sb3 Sb 0.67481(2) 0.43401(2) 0.24650(2) 0.01305(5) Uani 1 1 d . . . . .
Sb4 Sb 0.68370(2) 0.58455(2) 0.24864(2) 0.01330(5) Uani 1 1 d . . . . .
C1 C 0.1764(3) -0.05454(18) 0.29818(14) 0.0146(7) Uani 1 1 d . . . . .
C2 C 0.1772(3) -0.01993(18) 0.35535(14) 0.0150(7) Uani 1 1 d . . . . .
C3 C 0.0928(3) -0.0265(2) 0.38364(15) 0.0192(8) Uani 1 1 d . . . . .
H3 H 0.094551 -0.003628 0.422123 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0062(3) -0.0653(2) 0.35772(15) 0.0205(8) Uani 1 1 d . . . . .
C5 C 0.0049(3) -0.0971(2) 0.30142(15) 0.0208(8) Uani 1 1 d . . . . .
H5 H -0.053905 -0.123416 0.282898 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0871(3) -0.09167(19) 0.27115(14) 0.0173(7) Uani 1 1 d . . . . .
C7 C 0.2652(3) 0.02649(19) 0.38911(14) 0.0169(7) Uani 1 1 d . . . . .
H7 H 0.319056 0.028122 0.363656 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3104(3) -0.0068(2) 0.43161(15) 0.0221(8) Uani 1 1 d . . . . .
H8A H 0.329900 -0.057640 0.413337 0.033 Uiso 1 1 calc R U . . .
H8B H 0.260218 -0.006141 0.458413 0.033 Uiso 1 1 calc R U . . .
H8C H 0.370173 0.022214 0.450271 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2329(3) 0.1060(2) 0.41765(15) 0.0224(8) Uani 1 1 d . . . . .
H9A H 0.204018 0.127081 0.390323 0.034 Uiso 1 1 calc R U . . .
H9B H 0.291913 0.135582 0.436703 0.034 Uiso 1 1 calc R U . . .
H9C H 0.182223 0.106064 0.444098 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0854(3) -0.0690(2) 0.39011(15) 0.0278(9) Uani 1 1 d . . . . .
H10 H -0.137951 -0.101072 0.364429 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0602(3) -0.1026(2) 0.43559(17) 0.0333(10) Uani 1 1 d . . . . .
H11A H -0.031647 -0.151488 0.419809 0.050 Uiso 1 1 calc R U . . .
H11B H -0.121937 -0.107055 0.453873 0.050 Uiso 1 1 calc R U . . .
H11C H -0.011009 -0.070847 0.462206 0.050 Uiso 1 1 calc R U . . .
C12 C -0.1301(3) 0.0077(3) 0.41456(19) 0.0391(11) Uani 1 1 d . . . . .
H12A H -0.146461 0.028847 0.385282 0.059 Uiso 1 1 calc R U . . .
H12B H -0.080730 0.039605 0.440965 0.059 Uiso 1 1 calc R U . . .
H12C H -0.191646 0.003447 0.433039 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0761(3) -0.1271(2) 0.20916(15) 0.0238(8) Uani 1 1 d . . . . .
H13 H 0.136626 -0.111958 0.193349 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0746(3) -0.2115(2) 0.19251(16) 0.0327(10) Uani 1 1 d . . . . .
H14A H 0.072056 -0.232122 0.152555 0.049 Uiso 1 1 calc R U . . .
H14B H 0.014958 -0.228280 0.206618 0.049 Uiso 1 1 calc R U . . .
H14C H 0.135777 -0.227999 0.207711 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0171(3) -0.1005(2) 0.18427(16) 0.0285(9) Uani 1 1 d . . . . .
H15A H -0.017281 -0.120395 0.144325 0.043 Uiso 1 1 calc R U . . .
H15B H -0.015640 -0.046591 0.195467 0.043 Uiso 1 1 calc R U . . .
H15C H -0.078144 -0.117436 0.197041 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4184(3) -0.08574(19) 0.31030(14) 0.0155(7) Uani 1 1 d . . . . .
C17 C 0.5004(3) -0.04085(19) 0.33946(15) 0.0175(7) Uani 1 1 d . . . . .
C18 C 0.5591(3) -0.06432(19) 0.37708(15) 0.0191(8) Uani 1 1 d . . . . .
H18 H 0.612288 -0.032984 0.397695 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5430(3) -0.13124(19) 0.38561(14) 0.0180(7) Uani 1 1 d . . . . .
C20 C 0.4635(3) -0.17577(19) 0.35562(14) 0.0180(7) Uani 1 1 d . . . . .
H20 H 0.451378 -0.222049 0.360691 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4011(3) -0.15446(19) 0.31829(14) 0.0156(7) Uani 1 1 d . . . . .
C22 C 0.5326(3) 0.03261(19) 0.33275(15) 0.0206(8) Uani 1 1 d . . . . .
H22 H 0.495431 0.037813 0.299556 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5095(4) 0.0993(2) 0.38142(19) 0.0357(11) Uani 1 1 d . . . . .
H23A H 0.537647 0.143848 0.376228 0.054 Uiso 1 1 calc R U . . .
H23B H 0.539920 0.092969 0.414985 0.054 Uiso 1 1 calc R U . . .
H23C H 0.436223 0.103832 0.384302 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6457(3) 0.0347(3) 0.3244(2) 0.0393(11) Uani 1 1 d . . . . .
H24A H 0.664196 -0.010340 0.295947 0.059 Uiso 1 1 calc R U . . .
H24B H 0.683568 0.038111 0.358675 0.059 Uiso 1 1 calc R U . . .
H24C H 0.662024 0.077581 0.313151 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6139(3) -0.1566(2) 0.42406(16) 0.0246(8) Uani 1 1 d . . . . .
H25 H 0.652761 -0.112373 0.447807 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6900(3) -0.2102(2) 0.39095(19) 0.0329(10) Uani 1 1 d . . . . .
H26A H 0.654412 -0.255063 0.368030 0.049 Uiso 1 1 calc R U . . .
H26B H 0.739424 -0.222841 0.415880 0.049 Uiso 1 1 calc R U . . .
H26C H 0.724824 -0.187226 0.367690 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5593(4) -0.1897(3) 0.46135(18) 0.0375(11) Uani 1 1 d . . . . .
H27A H 0.519339 -0.232783 0.439224 0.056 Uiso 1 1 calc R U . . .
H27B H 0.514537 -0.153034 0.483861 0.056 Uiso 1 1 calc R U . . .
H27C H 0.608878 -0.204659 0.485056 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3174(3) -0.20940(19) 0.28795(14) 0.0170(7) Uani 1 1 d . . . . .
H28 H 0.279505 -0.187129 0.262776 0.020 Uiso 1 1 calc R U . . .
C29 C 0.3606(3) -0.2819(2) 0.25261(16) 0.0250(9) Uani 1 1 d . . . . .
H29A H 0.305137 -0.315228 0.233142 0.037 Uiso 1 1 calc R U . . .
H29B H 0.399715 -0.304766 0.275957 0.037 Uiso 1 1 calc R U . . .
H29C H 0.404580 -0.272240 0.226088 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2416(3) -0.2230(2) 0.32690(16) 0.0261(9) Uani 1 1 d . . . . .
H30A H 0.186511 -0.255181 0.305673 0.039 Uiso 1 1 calc R U . . .
H30B H 0.214008 -0.175923 0.348539 0.039 Uiso 1 1 calc R U . . .
H30C H 0.275703 -0.246519 0.351389 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1609(3) 0.06920(18) 0.20730(14) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.1540(3) 0.03396(19) 0.14979(14) 0.0163(7) Uani 1 1 d . . . . .
C33 C 0.0639(3) 0.0367(2) 0.12049(14) 0.0190(8) Uani 1 1 d . . . . .
H33 H 0.060473 0.013415 0.082038 0.023 Uiso 1 1 calc R U . . .
C34 C -0.0211(3) 0.0721(2) 0.14510(15) 0.0196(8) Uani 1 1 d . . . . .
C35 C -0.0150(3) 0.1036(2) 0.20156(15) 0.0191(8) Uani 1 1 d . . . . .
H35 H -0.072726 0.126858 0.219477 0.023 Uiso 1 1 calc R U . . .
C36 C 0.0739(3) 0.10216(19) 0.23292(15) 0.0177(7) Uani 1 1 d . . . . .
C37 C 0.2391(3) -0.00833(19) 0.11673(14) 0.0177(7) Uani 1 1 d . . . . .
H37 H 0.298278 -0.006666 0.142637 0.021 Uiso 1 1 calc R U . . .
C38 C 0.2098(3) -0.08945(19) 0.08832(15) 0.0212(8) Uani 1 1 d . . . . .
H38A H 0.151818 -0.092670 0.062596 0.032 Uiso 1 1 calc R U . . .
H38B H 0.191779 -0.112276 0.115770 0.032 Uiso 1 1 calc R U . . .
H38C H 0.266988 -0.115220 0.068448 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2725(3) 0.0267(2) 0.07429(15) 0.0221(8) Uani 1 1 d . . . . .
H39A H 0.331819 0.001205 0.056554 0.033 Uiso 1 1 calc R U . . .
H39B H 0.289652 0.078772 0.092460 0.033 Uiso 1 1 calc R U . . .
H39C H 0.217375 0.022431 0.046733 0.033 Uiso 1 1 calc R U . . .
C40 C -0.1175(3) 0.0729(2) 0.11116(16) 0.0265(9) Uani 1 1 d . . . . .
H40 H -0.167361 0.104081 0.135779 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0991(3) 0.1063(3) 0.06570(17) 0.0355(10) Uani 1 1 d . . . . .
H41A H -0.054163 0.074566 0.039544 0.053 Uiso 1 1 calc R U . . .
H41B H -0.067649 0.155282 0.081625 0.053 Uiso 1 1 calc R U . . .
H41C H -0.163604 0.110510 0.046848 0.053 Uiso 1 1 calc R U . . .
C42 C -0.1629(3) -0.0046(3) 0.08681(19) 0.0390(11) Uani 1 1 d . . . . .
H42A H -0.228182 -0.002193 0.068033 0.059 Uiso 1 1 calc R U . . .
H42B H -0.172552 -0.025989 0.116106 0.059 Uiso 1 1 calc R U . . .
H42C H -0.117064 -0.035298 0.060650 0.059 Uiso 1 1 calc R U . . .
C43 C 0.0702(3) 0.1361(2) 0.29472(15) 0.0217(8) Uani 1 1 d . . . . .
H43 H 0.133206 0.121499 0.311234 0.026 Uiso 1 1 calc R U . . .
C44 C 0.0702(3) 0.2201(2) 0.31259(16) 0.0313(10) Uani 1 1 d . . . . .
H44A H 0.129713 0.238059 0.299126 0.047 Uiso 1 1 calc R U . . .
H44B H 0.072125 0.239661 0.352589 0.047 Uiso 1 1 calc R U . . .
H44C H 0.008868 0.236631 0.297524 0.047 Uiso 1 1 calc R U . . .
C45 C -0.0189(3) 0.1071(2) 0.31798(16) 0.0267(9) Uani 1 1 d . . . . .
H45A H -0.082339 0.122488 0.304125 0.040 Uiso 1 1 calc R U . . .
H45B H -0.014165 0.126954 0.357972 0.040 Uiso 1 1 calc R U . . .
H45C H -0.017342 0.053202 0.306757 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3961(3) 0.11332(18) 0.19675(14) 0.0148(7) Uani 1 1 d . . . . .
C47 C 0.3701(3) 0.17968(19) 0.18679(14) 0.0157(7) Uani 1 1 d . . . . .
C48 C 0.4211(3) 0.2016(2) 0.14818(15) 0.0190(8) Uani 1 1 d . . . . .
H48 H 0.402613 0.246149 0.141748 0.023 Uiso 1 1 calc R U . . .
C49 C 0.4978(3) 0.1606(2) 0.11892(15) 0.0188(8) Uani 1 1 d . . . . .
C50 C 0.5242(3) 0.0962(2) 0.12996(14) 0.0193(8) Uani 1 1 d . . . . .
H50 H 0.576870 0.067548 0.110449 0.023 Uiso 1 1 calc R U . . .
C51 C 0.4768(3) 0.07174(19) 0.16839(14) 0.0169(7) Uani 1 1 d . . . . .
C52 C 0.2874(3) 0.23073(19) 0.21541(15) 0.0193(8) Uani 1 1 d . . . . .
H52 H 0.258728 0.208840 0.242096 0.023 Uiso 1 1 calc R U . . .
C53 C 0.2007(3) 0.2361(2) 0.17581(18) 0.0283(9) Uani 1 1 d . . . . .
H53A H 0.225276 0.259623 0.150027 0.042 Uiso 1 1 calc R U . . .
H53B H 0.146661 0.265570 0.196348 0.042 Uiso 1 1 calc R U . . .
H53C H 0.174433 0.186630 0.155645 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3295(3) 0.3076(2) 0.24827(16) 0.0253(9) Uani 1 1 d . . . . .
H54A H 0.357537 0.331070 0.223303 0.038 Uiso 1 1 calc R U . . .
H54B H 0.382700 0.303005 0.274620 0.038 Uiso 1 1 calc R U . . .
H54C H 0.275024 0.337677 0.267829 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5529(3) 0.1866(2) 0.07810(16) 0.0251(9) Uani 1 1 d . . . . .
H55 H 0.511044 0.225274 0.069451 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5659(5) 0.1249(3) 0.02488(19) 0.0553(16) Uani 1 1 d . . . . .
H56A H 0.499638 0.103383 0.009565 0.083 Uiso 1 1 calc R U . . .
H56B H 0.608703 0.086863 0.031948 0.083 Uiso 1 1 calc R U . . .
H56C H 0.597741 0.144683 -0.001163 0.083 Uiso 1 1 calc R U . . .
C57 C 0.6551(3) 0.2218(3) 0.1027(2) 0.0376(11) Uani 1 1 d . . . . .
H57A H 0.690201 0.236894 0.075266 0.056 Uiso 1 1 calc R U . . .
H57B H 0.696010 0.185991 0.113994 0.056 Uiso 1 1 calc R U . . .
H57C H 0.644636 0.264930 0.134487 0.056 Uiso 1 1 calc R U . . .
C58 C 0.5176(3) 0.00213(19) 0.17760(15) 0.0197(8) Uani 1 1 d . . . . .
H58 H 0.485064 -0.004337 0.209994 0.024 Uiso 1 1 calc R U . . .
C59 C 0.4955(3) -0.0677(2) 0.12857(17) 0.0328(10) Uani 1 1 d . . . . .
H59A H 0.524957 -0.061898 0.096025 0.049 Uiso 1 1 calc R U . . .
H59B H 0.422293 -0.075382 0.121972 0.049 Uiso 1 1 calc R U . . .
H59C H 0.525199 -0.110291 0.136533 0.049 Uiso 1 1 calc R U . . .
C60 C 0.6320(3) 0.0080(2) 0.1898(2) 0.0373(11) Uani 1 1 d . . . . .
H60A H 0.654825 -0.034699 0.200097 0.056 Uiso 1 1 calc R U . . .
H60B H 0.648593 0.053188 0.219924 0.056 Uiso 1 1 calc R U . . .
H60C H 0.665923 0.009288 0.157167 0.056 Uiso 1 1 calc R U . . .
C61 C 0.5766(3) 0.41717(19) 0.30867(14) 0.0157(7) Uani 1 1 d . . . . .
C62 C 0.4982(3) 0.46267(19) 0.33481(14) 0.0168(7) Uani 1 1 d . . . . .
C63 C 0.4468(3) 0.44365(19) 0.37456(14) 0.0182(7) Uani 1 1 d . . . . .
H63 H 0.395927 0.475489 0.393041 0.022 Uiso 1 1 calc R U . . .
C64 C 0.4666(3) 0.3806(2) 0.38825(14) 0.0186(8) Uani 1 1 d . . . . .
C65 C 0.5413(3) 0.33442(19) 0.36033(14) 0.0169(7) Uani 1 1 d . . . . .
H65 H 0.554709 0.289952 0.368163 0.020 Uiso 1 1 calc R U . . .
C66 C 0.5970(3) 0.35166(18) 0.32125(14) 0.0139(7) Uani 1 1 d . . . . .
C67 C 0.4632(3) 0.5318(2) 0.32214(15) 0.0205(8) Uani 1 1 d . . . . .
H67 H 0.491128 0.531162 0.286669 0.025 Uiso 1 1 calc R U . . .
C68 C 0.3468(3) 0.5342(2) 0.31612(19) 0.0329(10) Uani 1 1 d . . . . .
H68A H 0.327336 0.574384 0.302010 0.049 Uiso 1 1 calc R U . . .
H68B H 0.318357 0.542274 0.351875 0.049 Uiso 1 1 calc R U . . .
H68C H 0.320828 0.487310 0.290677 0.049 Uiso 1 1 calc R U . . .
C69 C 0.4988(3) 0.6031(2) 0.36579(17) 0.0289(9) Uani 1 1 d . . . . .
H69A H 0.572700 0.606789 0.366946 0.043 Uiso 1 1 calc R U . . .
H69B H 0.476897 0.603010 0.401502 0.043 Uiso 1 1 calc R U . . .
H69C H 0.469732 0.645242 0.356940 0.043 Uiso 1 1 calc R U . . .
C70 C 0.4072(3) 0.3613(2) 0.43102(16) 0.0234(8) Uani 1 1 d . . . . .
H70 H 0.364914 0.404667 0.448880 0.028 Uiso 1 1 calc R U . . .
C71 C 0.4765(4) 0.3476(3) 0.47546(18) 0.0413(12) Uani 1 1 d . . . . .
H71A H 0.517208 0.304110 0.459447 0.062 Uiso 1 1 calc R U . . .
H71B H 0.435641 0.339191 0.503701 0.062 Uiso 1 1 calc R U . . .
H71C H 0.521102 0.390508 0.491820 0.062 Uiso 1 1 calc R U . . .
C72 C 0.3357(3) 0.2961(2) 0.40483(19) 0.0347(10) Uani 1 1 d . . . . .
H72A H 0.290232 0.307190 0.377532 0.052 Uiso 1 1 calc R U . . .
H72B H 0.295994 0.286499 0.433023 0.052 Uiso 1 1 calc R U . . .
H72C H 0.375002 0.252462 0.387076 0.052 Uiso 1 1 calc R U . . .
C73 C 0.6768(3) 0.29641(19) 0.29433(14) 0.0168(7) Uani 1 1 d . . . . .
H73 H 0.710945 0.316426 0.268137 0.020 Uiso 1 1 calc R U . . .
C74 C 0.7582(3) 0.2865(2) 0.33500(16) 0.0251(9) Uani 1 1 d . . . . .
H74A H 0.810606 0.254210 0.315225 0.038 Uiso 1 1 calc R U . . .
H74B H 0.728034 0.264288 0.360171 0.038 Uiso 1 1 calc R U . . .
H74C H 0.788385 0.334504 0.355747 0.038 Uiso 1 1 calc R U . . .
C75 C 0.6282(3) 0.2219(2) 0.26085(16) 0.0244(8) Uani 1 1 d . . . . .
H75A H 0.577915 0.229291 0.234075 0.037 Uiso 1 1 calc R U . . .
H75B H 0.595255 0.199993 0.285391 0.037 Uiso 1 1 calc R U . . .
H75C H 0.680480 0.188858 0.241742 0.037 Uiso 1 1 calc R U . . .
C76 C 0.8176(3) 0.44695(18) 0.29658(14) 0.0137(7) Uani 1 1 d . . . . .
C77 C 0.9020(3) 0.40908(19) 0.27093(14) 0.0162(7) Uani 1 1 d . . . . .
C78 C 0.9886(3) 0.4036(2) 0.30176(14) 0.0188(8) Uani 1 1 d . . . . .
H78 H 1.043710 0.376370 0.283733 0.023 Uiso 1 1 calc R U . . .
C79 C 0.9974(3) 0.4365(2) 0.35791(15) 0.0186(8) Uani 1 1 d . . . . .
C80 C 0.9163(3) 0.4769(2) 0.38277(14) 0.0181(7) Uani 1 1 d . . . . .
H80 H 0.921694 0.501174 0.421086 0.022 Uiso 1 1 calc R U . . .
C81 C 0.8269(3) 0.48338(18) 0.35380(14) 0.0149(7) Uani 1 1 d . . . . .
C82 C 0.9018(3) 0.3718(2) 0.20877(14) 0.0217(8) Uani 1 1 d . . . . .
H82 H 0.839403 0.387531 0.192489 0.026 Uiso 1 1 calc R U . . .
C83 C 0.9923(3) 0.3967(2) 0.18370(15) 0.0264(9) Uani 1 1 d . . . . .
H83A H 0.986518 0.374857 0.143844 0.040 Uiso 1 1 calc R U . . .
H83B H 1.054977 0.380680 0.197858 0.040 Uiso 1 1 calc R U . . .
H83C H 0.993233 0.450489 0.193377 0.040 Uiso 1 1 calc R U . . .
C84 C 0.8964(3) 0.2879(2) 0.19335(17) 0.0323(10) Uani 1 1 d . . . . .
H84A H 0.896713 0.266202 0.153522 0.049 Uiso 1 1 calc R U . . .
H84B H 0.834191 0.273016 0.206387 0.049 Uiso 1 1 calc R U . . .
H84C H 0.954923 0.270590 0.210249 0.049 Uiso 1 1 calc R U . . .
C85 C 1.0931(3) 0.4316(2) 0.39109(15) 0.0256(9) Uani 1 1 d . . . . .
H85 H 1.140322 0.398029 0.366073 0.031 Uiso 1 1 calc R U . . .
C86 C 1.1455(3) 0.5074(3) 0.4152(2) 0.0383(11) Uani 1 1 d . . . . .
H86A H 1.155472 0.528875 0.385997 0.057 Uiso 1 1 calc R U . . .
H86B H 1.211144 0.501837 0.432492 0.057 Uiso 1 1 calc R U . . .
H86C H 1.103284 0.539852 0.442614 0.057 Uiso 1 1 calc R U . . .
C87 C 1.0726(3) 0.4001(2) 0.43705(16) 0.0311(10) Uani 1 1 d . . . . .
H87A H 1.035050 0.353362 0.422043 0.047 Uiso 1 1 calc R U . . .
H87B H 1.032745 0.434974 0.464304 0.047 Uiso 1 1 calc R U . . .
H87C H 1.136903 0.391727 0.454346 0.047 Uiso 1 1 calc R U . . .
C88 C 0.7451(3) 0.53045(19) 0.38705(14) 0.0166(7) Uani 1 1 d . . . . .
H88 H 0.686438 0.530811 0.361280 0.020 Uiso 1 1 calc R U . . .
C89 C 0.7817(3) 0.61049(19) 0.41402(14) 0.0197(8) Uani 1 1 d . . . . .
H89A H 0.803020 0.630938 0.385838 0.030 Uiso 1 1 calc R U . . .
H89B H 0.838930 0.611832 0.439831 0.030 Uiso 1 1 calc R U . . .
H89C H 0.726637 0.639746 0.433598 0.030 Uiso 1 1 calc R U . . .
C90 C 0.7073(3) 0.4993(2) 0.43059(14) 0.0214(8) Uani 1 1 d . . . . .
H90A H 0.683940 0.448314 0.413236 0.032 Uiso 1 1 calc R U . . .
H90B H 0.651389 0.528983 0.448840 0.032 Uiso 1 1 calc R U . . .
H90C H 0.762527 0.500740 0.457564 0.032 Uiso 1 1 calc R U . . .
C91 C 0.5811(3) 0.60555(19) 0.18534(14) 0.0152(7) Uani 1 1 d . . . . .
C92 C 0.6015(3) 0.67325(19) 0.17601(14) 0.0159(7) Uani 1 1 d . . . . .
C93 C 0.5408(3) 0.69397(19) 0.13769(14) 0.0174(7) Uani 1 1 d . . . . .
H93 H 0.555075 0.739420 0.131738 0.021 Uiso 1 1 calc R U . . .
C94 C 0.4604(3) 0.65061(19) 0.10799(14) 0.0186(8) Uani 1 1 d . . . . .
C95 C 0.4411(3) 0.5846(2) 0.11797(14) 0.0185(8) Uani 1 1 d . . . . .
H95 H 0.386563 0.554084 0.098047 0.022 Uiso 1 1 calc R U . . .
C96 C 0.4986(3) 0.56166(19) 0.15609(15) 0.0171(7) Uani 1 1 d . . . . .
C97 C 0.6874(3) 0.72658(19) 0.20518(15) 0.0196(8) Uani 1 1 d . . . . .
H97 H 0.721609 0.705562 0.232176 0.024 Uiso 1 1 calc R U . . .
C98 C 0.6484(3) 0.8024(2) 0.23764(16) 0.0264(9) Uani 1 1 d . . . . .
H98A H 0.618444 0.826312 0.212286 0.040 Uiso 1 1 calc R U . . .
H98B H 0.704688 0.832845 0.259195 0.040 Uiso 1 1 calc R U . . .
H98C H 0.597214 0.796462 0.262176 0.040 Uiso 1 1 calc R U . . .
C99 C 0.7667(3) 0.7334(2) 0.16613(18) 0.0297(9) Uani 1 1 d . . . . .
H99A H 0.792704 0.684507 0.147240 0.045 Uiso 1 1 calc R U . . .
H99B H 0.822359 0.765449 0.186810 0.045 Uiso 1 1 calc R U . . .
H99C H 0.736169 0.754467 0.139226 0.045 Uiso 1 1 calc R U . . .
C100 C 0.3908(3) 0.6748(2) 0.06866(16) 0.0244(9) Uani 1 1 d . . . . .
H100 H 0.353999 0.630069 0.044111 0.029 Uiso 1 1 calc R U . . .
C101 C 0.4474(4) 0.7099(3) 0.03266(18) 0.0407(12) Uani 1 1 d . . . . .
H10A H 0.499052 0.676137 0.013669 0.061 Uiso 1 1 calc R U . . .
H10B H 0.479675 0.756114 0.055477 0.061 Uiso 1 1 calc R U . . .
H10C H 0.399693 0.719804 0.005740 0.061 Uiso 1 1 calc R U . . .
C102 C 0.3122(3) 0.7273(3) 0.10067(19) 0.0388(11) Uani 1 1 d . . . . .
H10D H 0.264589 0.740280 0.075096 0.058 Uiso 1 1 calc R U . . .
H10E H 0.346164 0.771977 0.124843 0.058 Uiso 1 1 calc R U . . .
H10F H 0.275427 0.703136 0.122584 0.058 Uiso 1 1 calc R U . . .
C103 C 0.4644(3) 0.4894(2) 0.16394(16) 0.0222(8) Uani 1 1 d . . . . .
H103 H 0.507008 0.481740 0.194654 0.027 Uiso 1 1 calc R U . . .
C104 C 0.4750(3) 0.4222(2) 0.11337(19) 0.0355(10) Uani 1 1 d . . . . .
H10G H 0.435500 0.429225 0.082383 0.053 Uiso 1 1 calc R U . . .
H10H H 0.450069 0.378145 0.120670 0.053 Uiso 1 1 calc R U . . .
H10I H 0.546269 0.416099 0.104642 0.053 Uiso 1 1 calc R U . . .
C105 C 0.3547(3) 0.4934(2) 0.1794(2) 0.0365(11) Uani 1 1 d . . . . .
H10J H 0.310816 0.494809 0.148165 0.055 Uiso 1 1 calc R U . . .
H10K H 0.345402 0.537986 0.210330 0.055 Uiso 1 1 calc R U . . .
H10L H 0.337373 0.449991 0.189806 0.055 Uiso 1 1 calc R U . . .
C106 C 0.8206(3) 0.56573(18) 0.20064(14) 0.0143(7) Uani 1 1 d . . . . .
C107 C 0.8203(3) 0.53007(19) 0.14331(14) 0.0161(7) Uani 1 1 d . . . . .
C108 C 0.9078(3) 0.53262(19) 0.11614(14) 0.0191(8) Uani 1 1 d . . . . .
H108 H 0.906648 0.509530 0.077697 0.023 Uiso 1 1 calc R U . . .
C109 C 0.9963(3) 0.5671(2) 0.14239(15) 0.0205(8) Uani 1 1 d . . . . .
C110 C 0.9965(3) 0.59942(19) 0.19872(15) 0.0194(8) Uani 1 1 d . . . . .
H110 H 1.056773 0.622979 0.217655 0.023 Uiso 1 1 calc R U . . .
C111 C 0.9116(3) 0.59861(19) 0.22864(14) 0.0172(7) Uani 1 1 d . . . . .
C112 C 0.7312(3) 0.48634(19) 0.10910(14) 0.0182(7) Uani 1 1 d . . . . .
H112 H 0.675341 0.487577 0.134102 0.022 Uiso 1 1 calc R U . . .
C113 C 0.7582(3) 0.4055(2) 0.08207(15) 0.0216(8) Uani 1 1 d . . . . .
H11D H 0.698410 0.378147 0.061941 0.032 Uiso 1 1 calc R U . . .
H11E H 0.781499 0.384078 0.110259 0.032 Uiso 1 1 calc R U . . .
H11F H 0.811969 0.402698 0.056737 0.032 Uiso 1 1 calc R U . . .
C114 C 0.6914(3) 0.5195(2) 0.06516(15) 0.0227(8) Uani 1 1 d . . . . .
H11G H 0.744261 0.517761 0.039488 0.034 Uiso 1 1 calc R U . . .
H11H H 0.672675 0.570770 0.082616 0.034 Uiso 1 1 calc R U . . .
H11I H 0.632072 0.491163 0.045368 0.034 Uiso 1 1 calc R U . . .
C115 C 1.0905(3) 0.5653(2) 0.11069(16) 0.0315(10) Uani 1 1 d . . . . .
H115 H 1.145460 0.593226 0.136969 0.038 Uiso 1 1 calc R U . . .
C116 C 1.1256(3) 0.4859(3) 0.08545(19) 0.0411(12) Uani 1 1 d . . . . .
H11J H 1.073165 0.457492 0.059175 0.062 Uiso 1 1 calc R U . . .
H11K H 1.137932 0.463448 0.114376 0.062 Uiso 1 1 calc R U . . .
H11L H 1.188077 0.486174 0.066672 0.062 Uiso 1 1 calc R U . . .
C117 C 1.0745(4) 0.6016(3) 0.06624(17) 0.0412(12) Uani 1 1 d . . . . .
H11M H 1.138195 0.602375 0.048620 0.062 Uiso 1 1 calc R U . . .
H11N H 1.051774 0.652132 0.082589 0.062 Uiso 1 1 calc R U . . .
H11O H 1.023239 0.573644 0.038931 0.062 Uiso 1 1 calc R U . . .
C118 C 0.9221(3) 0.6338(2) 0.29018(14) 0.0203(8) Uani 1 1 d . . . . .
H118 H 0.861181 0.618264 0.305493 0.024 Uiso 1 1 calc R U . . .
C119 C 0.9224(3) 0.7177(2) 0.30748(17) 0.0300(9) Uani 1 1 d . . . . .
H11P H 0.981033 0.735227 0.293090 0.045 Uiso 1 1 calc R U . . .
H11Q H 0.925973 0.737666 0.347473 0.045 Uiso 1 1 calc R U . . .
H11R H 0.860300 0.734055 0.293008 0.045 Uiso 1 1 calc R U . . .
C120 C 1.0143(3) 0.6072(2) 0.31609(16) 0.0264(9) Uani 1 1 d . . . . .
H12D H 1.014009 0.553270 0.303973 0.040 Uiso 1 1 calc R U . . .
H12E H 1.011868 0.625817 0.355992 0.040 Uiso 1 1 calc R U . . .
H12F H 1.075999 0.625520 0.304931 0.040 Uiso 1 1 calc R U . . .
C1A C 0.2785(5) 0.8189(3) 0.4806(3) 0.0694(17) Uani 1 1 d D . . . .
H1AA H 0.314991 0.830785 0.452243 0.104 Uiso 1 1 calc R U . . .
H1AB H 0.314735 0.840443 0.516123 0.104 Uiso 1 1 calc R U . . .
H1AC H 0.210369 0.838932 0.481935 0.104 Uiso 1 1 calc R U . . .
C2A C 0.2713(4) 0.7343(3) 0.4672(2) 0.0557(14) Uani 1 1 d D . . . .
H2AA H 0.225513 0.713742 0.434431 0.067 Uiso 1 1 calc R U . . .
H2AB H 0.338976 0.713383 0.458341 0.067 Uiso 1 1 calc R U . . .
C3A C 0.2337(4) 0.7109(4) 0.5128(2) 0.0619(16) Uani 1 1 d D . . . .
H3AA H 0.284986 0.724740 0.543575 0.074 Uiso 1 1 calc R U . . .
H3AB H 0.225973 0.656649 0.500301 0.074 Uiso 1 1 calc R U . . .
C4A C 0.1317(4) 0.7452(3) 0.5336(2) 0.0522(14) Uani 1 1 d D . . . .
H4AA H 0.112541 0.727415 0.564004 0.063 Uiso 1 1 calc R U . . .
H4AB H 0.140492 0.799317 0.548378 0.063 Uiso 1 1 calc R U . . .
C5A C 0.0469(4) 0.7269(3) 0.4901(2) 0.0453(12) Uani 1 1 d D . . . .
H5AA H 0.067155 0.742187 0.458802 0.054 Uiso 1 1 calc R U . . .
H5AB H 0.034912 0.672982 0.476899 0.054 Uiso 1 1 calc R U . . .
C6A C -0.0496(4) 0.7646(3) 0.5110(2) 0.0433(12) Uani 1 1 d D . . . .
H6AA H -0.038078 0.818001 0.524157 0.065 Uiso 1 1 calc R U . . .
H6AB H -0.071374 0.748112 0.541111 0.065 Uiso 1 1 calc R U . . .
H6AC H -0.102153 0.752086 0.481407 0.065 Uiso 1 1 calc R U . . .
C1B C -0.0590(13) 0.2627(18) 0.0118(12) 0.060(6) Uani 0.475(7) 1 d D U P A 1
H1BA H -0.110000 0.254021 -0.018438 0.091 Uiso 0.475(7) 1 calc R U P A 1
H1BB H -0.043250 0.315515 0.026720 0.091 Uiso 0.475(7) 1 calc R U P A 1
H1BC H -0.085122 0.245210 0.040446 0.091 Uiso 0.475(7) 1 calc R U P A 1
C2B C 0.0371(9) 0.2210(7) -0.0093(5) 0.058(3) Uani 0.475(7) 1 d D U P A 1
H2BA H 0.022631 0.167359 -0.022237 0.069 Uiso 0.475(7) 1 calc R U P A 1
H2BB H 0.060592 0.235404 -0.040389 0.069 Uiso 0.475(7) 1 calc R U P A 1
C3B C 0.1179(8) 0.2389(8) 0.0360(5) 0.065(3) Uani 0.475(7) 1 d D U P A 1
H3BA H 0.093594 0.223264 0.066425 0.078 Uiso 0.475(7) 1 calc R U P A 1
H3BB H 0.128568 0.292913 0.049847 0.078 Uiso 0.475(7) 1 calc R U P A 1
C4B C 0.2200(8) 0.2026(7) 0.0197(5) 0.058(3) Uani 0.475(7) 1 d D U P A 1
H4BA H 0.267211 0.215972 0.052303 0.069 Uiso 0.475(7) 1 calc R U P A 1
H4BB H 0.210182 0.148442 0.007409 0.069 Uiso 0.475(7) 1 calc R U P A 1
C5B C 0.2664(10) 0.2239(7) -0.0240(5) 0.070(3) Uani 0.475(7) 1 d D U P A 1
H5BA H 0.224964 0.202603 -0.058409 0.084 Uiso 0.475(7) 1 calc R U P A 1
H5BB H 0.334112 0.201733 -0.029656 0.084 Uiso 0.475(7) 1 calc R U P A 1
C6B C 0.2779(12) 0.3067(8) -0.0133(6) 0.067(4) Uani 0.475(7) 1 d D U P A 1
H6BA H 0.319757 0.315770 -0.040926 0.101 Uiso 0.475(7) 1 calc R U P A 1
H6BB H 0.310066 0.329651 0.023094 0.101 Uiso 0.475(7) 1 calc R U P A 1
H6BC H 0.211071 0.327884 -0.015317 0.101 Uiso 0.475(7) 1 calc R U P A 1
C1C C 0.3061(11) 0.1736(7) -0.0222(7) 0.104(5) Uani 0.525(7) 1 d D U P A 2
H1CA H 0.241437 0.155555 -0.042007 0.156 Uiso 0.525(7) 1 calc R U P A 2
H1CB H 0.331980 0.137774 -0.005094 0.156 Uiso 0.525(7) 1 calc R U P A 2
H1CC H 0.354665 0.180195 -0.047826 0.156 Uiso 0.525(7) 1 calc R U P A 2
C2C C 0.2908(9) 0.2469(7) 0.0216(5) 0.073(3) Uani 0.525(7) 1 d D U P A 2
H2CA H 0.251949 0.237541 0.050703 0.088 Uiso 0.525(7) 1 calc R U P A 2
H2CB H 0.357851 0.266946 0.038209 0.088 Uiso 0.525(7) 1 calc R U P A 2
C3C C 0.2389(9) 0.3030(8) 0.0036(7) 0.082(4) Uani 0.525(7) 1 d D U P A 2
H3CA H 0.278444 0.313679 -0.024692 0.098 Uiso 0.525(7) 1 calc R U P A 2
H3CB H 0.237059 0.348800 0.034982 0.098 Uiso 0.525(7) 1 calc R U P A 2
C4C C 0.1312(7) 0.2813(7) -0.0196(5) 0.067(3) Uani 0.525(7) 1 d D U P A 2
H4CA H 0.103763 0.320354 -0.033627 0.080 Uiso 0.525(7) 1 calc R U P A 2
H4CB H 0.132940 0.235380 -0.050851 0.080 Uiso 0.525(7) 1 calc R U P A 2
C5C C 0.0613(8) 0.2698(8) 0.0214(5) 0.066(3) Uani 0.525(7) 1 d D U P A 2
H5CA H 0.063681 0.314428 0.053905 0.080 Uiso 0.525(7) 1 calc R U P A 2
H5CB H 0.086020 0.228269 0.033338 0.080 Uiso 0.525(7) 1 calc R U P A 2
C6C C -0.0487(10) 0.2537(15) -0.0003(12) 0.064(6) Uani 0.525(7) 1 d D U P A 2
H6CA H -0.075721 0.296120 -0.009568 0.096 Uiso 0.525(7) 1 calc R U P A 2
H6CB H -0.088968 0.244241 0.027725 0.096 Uiso 0.525(7) 1 calc R U P A 2
H6CC H -0.051830 0.210269 -0.033099 0.096 Uiso 0.525(7) 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 C16 2.207(3) . ?
Sb1 C1 2.213(3) . ?
Sb1 Sb2 2.8587(6) . ?
Sb2 C46 2.203(3) . ?
Sb2 C31 2.209(3) . ?
Sb3 C76 2.209(3) . ?
Sb3 C61 2.212(3) . ?
Sb3 Sb4 2.8669(6) . ?
Sb4 C91 2.210(3) . ?
Sb4 C106 2.212(3) . ?
C1 C2 1.414(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.524(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.387(5) . ?
C4 C10 1.520(5) . ?
C5 C6 1.392(5) . ?
C6 C13 1.528(5) . ?
C7 C8 1.532(5) . ?
C7 C9 1.539(5) . ?
C10 C11 1.531(6) . ?
C10 C12 1.535(6) . ?
C13 C15 1.526(6) . ?
C13 C14 1.535(6) . ?
C16 C17 1.413(5) . ?
C16 C21 1.414(5) . ?
C17 C18 1.398(5) . ?
C17 C22 1.532(5) . ?
C18 C19 1.384(5) . ?
C19 C20 1.392(5) . ?
C19 C25 1.524(5) . ?
C20 C21 1.397(5) . ?
C21 C28 1.532(5) . ?
C22 C23 1.526(5) . ?
C22 C24 1.528(6) . ?
C25 C27 1.516(6) . ?
C25 C26 1.527(6) . ?
C28 C29 1.531(5) . ?
C28 C30 1.532(5) . ?
C31 C36 1.406(5) . ?
C31 C32 1.422(5) . ?
C32 C33 1.393(5) . ?
C32 C37 1.521(5) . ?
C33 C34 1.390(5) . ?
C34 C35 1.389(5) . ?
C34 C40 1.517(5) . ?
C35 C36 1.403(5) . ?
C36 C43 1.524(5) . ?
C37 C39 1.534(5) . ?
C37 C38 1.534(5) . ?
C40 C42 1.527(6) . ?
C40 C41 1.531(6) . ?
C43 C44 1.528(5) . ?
C43 C45 1.529(5) . ?
C46 C47 1.414(5) . ?
C46 C51 1.422(5) . ?
C47 C48 1.397(5) . ?
C47 C52 1.526(5) . ?
C48 C49 1.386(5) . ?
C49 C50 1.391(5) . ?
C49 C55 1.514(5) . ?
C50 C51 1.396(5) . ?
C51 C58 1.521(5) . ?
C52 C53 1.527(5) . ?
C52 C54 1.537(5) . ?
C55 C56 1.520(6) . ?
C55 C57 1.529(6) . ?
C58 C60 1.531(6) . ?
C58 C59 1.540(5) . ?
C61 C62 1.413(5) . ?
C61 C66 1.414(5) . ?
C62 C63 1.396(5) . ?
C62 C67 1.528(5) . ?
C63 C64 1.383(5) . ?
C64 C65 1.397(5) . ?
C64 C70 1.521(5) . ?
C65 C66 1.397(5) . ?
C66 C73 1.527(5) . ?
C67 C69 1.527(5) . ?
C67 C68 1.546(5) . ?
C70 C72 1.522(6) . ?
C70 C71 1.523(6) . ?
C73 C74 1.524(5) . ?
C73 C75 1.538(5) . ?
C76 C77 1.409(5) . ?
C76 C81 1.420(5) . ?
C77 C78 1.389(5) . ?
C77 C82 1.537(5) . ?
C78 C79 1.386(5) . ?
C79 C80 1.385(5) . ?
C79 C85 1.517(5) . ?
C80 C81 1.397(5) . ?
C81 C88 1.527(5) . ?
C82 C84 1.529(6) . ?
C82 C83 1.533(5) . ?
C85 C87 1.525(5) . ?
C85 C86 1.537(6) . ?
C88 C90 1.530(5) . ?
C88 C89 1.537(5) . ?
C91 C96 1.411(5) . ?
C91 C92 1.418(5) . ?
C92 C93 1.398(5) . ?
C92 C97 1.529(5) . ?
C93 C94 1.389(5) . ?
C94 C95 1.392(5) . ?
C94 C100 1.519(5) . ?
C95 C96 1.395(5) . ?
C96 C103 1.531(5) . ?
C97 C99 1.523(5) . ?
C97 C98 1.534(5) . ?
C100 C101 1.528(6) . ?
C100 C102 1.529(6) . ?
C103 C105 1.521(6) . ?
C103 C104 1.529(6) . ?
C106 C111 1.414(5) . ?
C106 C107 1.421(5) . ?
C107 C108 1.392(5) . ?
C107 C112 1.519(5) . ?
C108 C109 1.382(5) . ?
C109 C110 1.389(5) . ?
C109 C115 1.520(5) . ?
C110 C111 1.398(5) . ?
C111 C118 1.517(5) . ?
C112 C113 1.535(5) . ?
C112 C114 1.538(5) . ?
C115 C117 1.525(6) . ?
C115 C116 1.535(6) . ?
C118 C119 1.526(5) . ?
C118 C120 1.529(5) . ?
C1A C2A 1.547(7) . ?
C2A C3A 1.488(7) . ?
C3A C4A 1.548(7) . ?
C4A C5A 1.509(6) . ?
C5A C6A 1.507(6) . ?
C1B C2B 1.533(14) . ?
C2B C3B 1.503(12) . ?
C3B C4B 1.537(13) . ?
C4B C5B 1.474(12) . ?
C5B C6B 1.528(13) . ?
C1C C2C 1.521(13) . ?
C2C C3C 1.460(13) . ?
C3C C4C 1.526(13) . ?
C4C C5C 1.506(12) . ?
C5C C6C 1.532(13) . ?

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
C16 Sb1 C1 95.89(13) . . ?
C16 Sb1 Sb2 112.52(9) . . ?
C1 Sb1 Sb2 91.27(9) . . ?
C46 Sb2 C31 95.87(13) . . ?
C46 Sb2 Sb1 111.83(9) . . ?
C31 Sb2 Sb1 90.84(9) . . ?
C76 Sb3 C61 96.18(12) . . ?
C76 Sb3 Sb4 91.72(9) . . ?
C61 Sb3 Sb4 112.66(9) . . ?
C91 Sb4 C106 96.57(12) . . ?
C91 Sb4 Sb3 112.29(9) . . ?
C106 Sb4 Sb3 92.09(9) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 Sb1 124.1(2) . . ?
C6 C1 Sb1 117.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 116.4(3) . . ?
C1 C2 C7 124.1(3) . . ?
C4 C3 C2 122.4(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C10 121.7(3) . . ?
C3 C4 C10 120.6(3) . . ?
C4 C5 C6 122.2(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C13 117.6(3) . . ?
C1 C6 C13 122.7(3) . . ?
C2 C7 C8 112.0(3) . . ?
C2 C7 C9 111.1(3) . . ?
C8 C7 C9 109.7(3) . . ?
C4 C10 C11 112.0(3) . . ?
C4 C10 C12 110.9(3) . . ?
C11 C10 C12 109.8(3) . . ?
C15 C13 C6 112.2(3) . . ?
C15 C13 C14 110.2(3) . . ?
C6 C13 C14 111.9(3) . . ?
C17 C16 C21 119.0(3) . . ?
C17 C16 Sb1 128.0(3) . . ?
C21 C16 Sb1 113.0(2) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C22 116.0(3) . . ?
C16 C17 C22 125.1(3) . . ?
C19 C18 C17 122.9(3) . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 C25 120.7(3) . . ?
C20 C19 C25 121.6(3) . . ?
C19 C20 C21 122.0(3) . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C28 116.1(3) . . ?
C16 C21 C28 124.3(3) . . ?
C23 C22 C24 107.6(3) . . ?
C23 C22 C17 113.5(3) . . ?
C24 C22 C17 111.1(3) . . ?
C27 C25 C19 113.4(3) . . ?
C27 C25 C26 111.2(3) . . ?
C19 C25 C26 109.6(3) . . ?
C29 C28 C21 111.7(3) . . ?
C29 C28 C30 111.0(3) . . ?
C21 C28 C30 112.1(3) . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 Sb2 117.3(2) . . ?
C32 C31 Sb2 124.0(2) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C37 116.1(3) . . ?
C31 C32 C37 124.5(3) . . ?
C34 C33 C32 122.8(3) . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 C40 122.1(3) . . ?
C33 C34 C40 120.5(3) . . ?
C34 C35 C36 122.0(3) . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 C43 117.1(3) . . ?
C31 C36 C43 122.7(3) . . ?
C32 C37 C39 111.8(3) . . ?
C32 C37 C38 111.8(3) . . ?
C39 C37 C38 109.7(3) . . ?
C34 C40 C42 110.8(3) . . ?
C34 C40 C41 111.4(3) . . ?
C42 C40 C41 110.1(4) . . ?
C36 C43 C44 112.2(3) . . ?
C36 C43 C45 112.8(3) . . ?
C44 C43 C45 110.3(3) . . ?
C47 C46 C51 118.7(3) . . ?
C47 C46 Sb2 113.7(2) . . ?
C51 C46 Sb2 127.6(2) . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 C52 116.0(3) . . ?
C46 C47 C52 124.3(3) . . ?
C49 C48 C47 122.4(3) . . ?
C48 C49 C50 117.3(3) . . ?
C48 C49 C55 121.0(3) . . ?
C50 C49 C55 121.6(3) . . ?
C49 C50 C51 123.0(3) . . ?
C50 C51 C46 118.8(3) . . ?
C50 C51 C58 116.6(3) . . ?
C46 C51 C58 124.6(3) . . ?
C47 C52 C53 112.3(3) . . ?
C47 C52 C54 111.9(3) . . ?
C53 C52 C54 110.8(3) . . ?
C49 C55 C56 112.1(3) . . ?
C49 C55 C57 110.8(3) . . ?
C56 C55 C57 110.6(4) . . ?
C51 C58 C60 111.4(3) . . ?
C51 C58 C59 113.3(3) . . ?
C60 C58 C59 107.7(3) . . ?
C62 C61 C66 119.1(3) . . ?
C62 C61 Sb3 127.6(3) . . ?
C66 C61 Sb3 113.3(2) . . ?
C63 C62 C61 118.9(3) . . ?
C63 C62 C67 116.6(3) . . ?
C61 C62 C67 124.6(3) . . ?
C64 C63 C62 123.0(3) . . ?
C63 C64 C65 117.5(3) . . ?
C63 C64 C70 121.2(3) . . ?
C65 C64 C70 121.4(3) . . ?
C66 C65 C64 122.0(3) . . ?
C65 C66 C61 119.4(3) . . ?
C65 C66 C73 116.3(3) . . ?
C61 C66 C73 124.3(3) . . ?
C69 C67 C62 113.3(3) . . ?
C69 C67 C68 107.3(3) . . ?
C62 C67 C68 111.6(3) . . ?
C64 C70 C72 111.2(3) . . ?
C64 C70 C71 111.8(3) . . ?
C72 C70 C71 111.2(4) . . ?
C74 C73 C66 112.9(3) . . ?
C74 C73 C75 110.8(3) . . ?
C66 C73 C75 111.3(3) . . ?
C77 C76 C81 118.0(3) . . ?
C77 C76 Sb3 117.2(2) . . ?
C81 C76 Sb3 124.4(2) . . ?
C78 C77 C76 120.3(3) . . ?
C78 C77 C82 117.6(3) . . ?
C76 C77 C82 122.0(3) . . ?
C79 C78 C77 122.2(3) . . ?
C80 C79 C78 117.4(3) . . ?
C80 C79 C85 120.7(3) . . ?
C78 C79 C85 121.8(3) . . ?
C79 C80 C81 122.7(3) . . ?
C80 C81 C76 119.2(3) . . ?
C80 C81 C88 116.3(3) . . ?
C76 C81 C88 124.4(3) . . ?
C84 C82 C83 111.0(3) . . ?
C84 C82 C77 112.0(3) . . ?
C83 C82 C77 112.0(3) . . ?
C79 C85 C87 112.0(3) . . ?
C79 C85 C86 111.0(3) . . ?
C87 C85 C86 109.4(3) . . ?
C81 C88 C90 112.4(3) . . ?
C81 C88 C89 111.4(3) . . ?
C90 C88 C89 109.7(3) . . ?
C96 C91 C92 118.6(3) . . ?
C96 C91 Sb4 127.8(3) . . ?
C92 C91 Sb4 113.6(2) . . ?
C93 C92 C91 119.4(3) . . ?
C93 C92 C97 116.4(3) . . ?
C91 C92 C97 124.2(3) . . ?
C94 C93 C92 122.5(3) . . ?
C93 C94 C95 117.3(3) . . ?
C93 C94 C100 122.7(3) . . ?
C95 C94 C100 119.9(3) . . ?
C94 C95 C96 122.6(3) . . ?
C95 C96 C91 119.6(3) . . ?
C95 C96 C103 116.0(3) . . ?
C91 C96 C103 124.4(3) . . ?
C99 C97 C92 112.2(3) . . ?
C99 C97 C98 111.1(3) . . ?
C92 C97 C98 112.1(3) . . ?
C94 C100 C101 113.0(3) . . ?
C94 C100 C102 109.6(3) . . ?
C101 C100 C102 110.9(4) . . ?
C105 C103 C104 108.2(3) . . ?
C105 C103 C96 110.7(3) . . ?
C104 C103 C96 113.5(3) . . ?
C111 C106 C107 118.9(3) . . ?
C111 C106 Sb4 116.6(2) . . ?
C107 C106 Sb4 124.2(2) . . ?
C108 C107 C106 118.8(3) . . ?
C108 C107 C112 116.8(3) . . ?
C106 C107 C112 124.4(3) . . ?
C109 C108 C107 123.2(3) . . ?
C108 C109 C110 117.3(3) . . ?
C108 C109 C115 120.6(3) . . ?
C110 C109 C115 122.0(3) . . ?
C109 C110 C111 122.6(3) . . ?
C110 C111 C106 119.1(3) . . ?
C110 C111 C118 117.6(3) . . ?
C106 C111 C118 123.2(3) . . ?
C107 C112 C113 111.3(3) . . ?
C107 C112 C114 112.2(3) . . ?
C113 C112 C114 109.6(3) . . ?
C109 C115 C117 112.2(4) . . ?
C109 C115 C116 110.8(3) . . ?
C117 C115 C116 109.9(4) . . ?
C111 C118 C119 112.6(3) . . ?
C111 C118 C120 113.0(3) . . ?
C119 C118 C120 110.3(3) . . ?
C3A C2A C1A 113.3(5) . . ?
C2A C3A C4A 114.0(5) . . ?
C5A C4A C3A 113.5(4) . . ?
C6A C5A C4A 112.1(4) . . ?
C3B C2B C1B 109.4(13) . . ?
C2B C3B C4B 114.7(10) . . ?
C5B C4B C3B 113.9(10) . . ?
C4B C5B C6B 115.1(11) . . ?
C3C C2C C1C 116.1(11) . . ?
C2C C3C C4C 114.1(11) . . ?
C5C C4C C3C 113.6(10) . . ?
C4C C5C C6C 114.0(13) . . ?

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
C6 C1 C2 C3 3.4(5) . . . . ?
Sb1 C1 C2 C3 -170.0(3) . . . . ?
C6 C1 C2 C7 -175.5(3) . . . . ?
Sb1 C1 C2 C7 11.2(5) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 C10 -178.1(3) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C10 C4 C5 C6 177.6(4) . . . . ?
C4 C5 C6 C1 1.9(6) . . . . ?
C4 C5 C6 C13 -178.4(3) . . . . ?
C2 C1 C6 C5 -3.8(5) . . . . ?
Sb1 C1 C6 C5 170.0(3) . . . . ?
C2 C1 C6 C13 176.4(3) . . . . ?
Sb1 C1 C6 C13 -9.8(5) . . . . ?
C3 C2 C7 C8 63.5(4) . . . . ?
C1 C2 C7 C8 -117.7(4) . . . . ?
C3 C2 C7 C9 -59.7(4) . . . . ?
C1 C2 C7 C9 119.2(4) . . . . ?
C5 C4 C10 C11 124.4(4) . . . . ?
C3 C4 C10 C11 -58.7(5) . . . . ?
C5 C4 C10 C12 -112.6(4) . . . . ?
C3 C4 C10 C12 64.3(5) . . . . ?
C5 C6 C13 C15 53.8(4) . . . . ?
C1 C6 C13 C15 -126.4(4) . . . . ?
C5 C6 C13 C14 -70.7(4) . . . . ?
C1 C6 C13 C14 109.1(4) . . . . ?
C21 C16 C17 C18 -2.8(5) . . . . ?
Sb1 C16 C17 C18 179.4(3) . . . . ?
C21 C16 C17 C22 176.2(3) . . . . ?
Sb1 C16 C17 C22 -1.5(5) . . . . ?
C16 C17 C18 C19 2.6(5) . . . . ?
C22 C17 C18 C19 -176.5(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C17 C18 C19 C25 175.5(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C25 C19 C20 C21 -176.8(3) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C19 C20 C21 C28 179.5(3) . . . . ?
C17 C16 C21 C20 1.5(5) . . . . ?
Sb1 C16 C21 C20 179.6(3) . . . . ?
C17 C16 C21 C28 -177.9(3) . . . . ?
Sb1 C16 C21 C28 0.2(4) . . . . ?
C18 C17 C22 C23 -72.3(4) . . . . ?
C16 C17 C22 C23 108.7(4) . . . . ?
C18 C17 C22 C24 49.1(5) . . . . ?
C16 C17 C22 C24 -130.0(4) . . . . ?
C18 C19 C25 C27 136.4(4) . . . . ?
C20 C19 C25 C27 -47.3(5) . . . . ?
C18 C19 C25 C26 -98.7(4) . . . . ?
C20 C19 C25 C26 77.7(4) . . . . ?
C20 C21 C28 C29 -62.4(4) . . . . ?
C16 C21 C28 C29 117.0(4) . . . . ?
C20 C21 C28 C30 62.8(4) . . . . ?
C16 C21 C28 C30 -117.8(4) . . . . ?
C36 C31 C32 C33 3.6(5) . . . . ?
Sb2 C31 C32 C33 -168.3(3) . . . . ?
C36 C31 C32 C37 -175.9(3) . . . . ?
Sb2 C31 C32 C37 12.3(5) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C37 C32 C33 C34 178.8(3) . . . . ?
C32 C33 C34 C35 -2.0(5) . . . . ?
C32 C33 C34 C40 -179.6(3) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C40 C34 C35 C36 179.4(3) . . . . ?
C34 C35 C36 C31 1.1(5) . . . . ?
C34 C35 C36 C43 -177.8(3) . . . . ?
C32 C31 C36 C35 -3.8(5) . . . . ?
Sb2 C31 C36 C35 168.6(3) . . . . ?
C32 C31 C36 C43 175.0(3) . . . . ?
Sb2 C31 C36 C43 -12.6(4) . . . . ?
C33 C32 C37 C39 62.7(4) . . . . ?
C31 C32 C37 C39 -117.9(4) . . . . ?
C33 C32 C37 C38 -60.8(4) . . . . ?
C31 C32 C37 C38 118.6(4) . . . . ?
C35 C34 C40 C42 -111.5(4) . . . . ?
C33 C34 C40 C42 66.0(5) . . . . ?
C35 C34 C40 C41 125.5(4) . . . . ?
C33 C34 C40 C41 -57.0(5) . . . . ?
C35 C36 C43 C44 -74.4(4) . . . . ?
C31 C36 C43 C44 106.7(4) . . . . ?
C35 C36 C43 C45 50.9(4) . . . . ?
C31 C36 C43 C45 -127.9(4) . . . . ?
C51 C46 C47 C48 2.3(5) . . . . ?
Sb2 C46 C47 C48 -178.6(3) . . . . ?
C51 C46 C47 C52 -178.3(3) . . . . ?
Sb2 C46 C47 C52 0.9(4) . . . . ?
C46 C47 C48 C49 -0.3(5) . . . . ?
C52 C47 C48 C49 -179.8(3) . . . . ?
C47 C48 C49 C50 -1.0(5) . . . . ?
C47 C48 C49 C55 -178.9(3) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C55 C49 C50 C51 178.3(3) . . . . ?
C49 C50 C51 C46 1.6(5) . . . . ?
C49 C50 C51 C58 -177.2(3) . . . . ?
C47 C46 C51 C50 -2.9(5) . . . . ?
Sb2 C46 C51 C50 178.1(3) . . . . ?
C47 C46 C51 C58 175.9(3) . . . . ?
Sb2 C46 C51 C58 -3.2(5) . . . . ?
C48 C47 C52 C53 63.7(4) . . . . ?
C46 C47 C52 C53 -115.8(4) . . . . ?
C48 C47 C52 C54 -61.7(4) . . . . ?
C46 C47 C52 C54 118.8(4) . . . . ?
C48 C49 C55 C56 -135.1(4) . . . . ?
C50 C49 C55 C56 47.1(5) . . . . ?
C48 C49 C55 C57 100.8(4) . . . . ?
C50 C49 C55 C57 -77.0(5) . . . . ?
C50 C51 C58 C60 52.2(4) . . . . ?
C46 C51 C58 C60 -126.6(4) . . . . ?
C50 C51 C58 C59 -69.4(4) . . . . ?
C46 C51 C58 C59 111.8(4) . . . . ?
C66 C61 C62 C63 3.5(5) . . . . ?
Sb3 C61 C62 C63 -177.9(3) . . . . ?
C66 C61 C62 C67 -175.4(3) . . . . ?
Sb3 C61 C62 C67 3.2(5) . . . . ?
C61 C62 C63 C64 -2.5(5) . . . . ?
C67 C62 C63 C64 176.6(3) . . . . ?
C62 C63 C64 C65 -0.3(5) . . . . ?
C62 C63 C64 C70 -178.7(3) . . . . ?
C63 C64 C65 C66 2.1(5) . . . . ?
C70 C64 C65 C66 -179.5(3) . . . . ?
C64 C65 C66 C61 -1.0(5) . . . . ?
C64 C65 C66 C73 179.5(3) . . . . ?
C62 C61 C66 C65 -1.9(5) . . . . ?
Sb3 C61 C66 C65 179.3(3) . . . . ?
C62 C61 C66 C73 177.6(3) . . . . ?
Sb3 C61 C66 C73 -1.2(4) . . . . ?
C63 C62 C67 C69 76.2(4) . . . . ?
C61 C62 C67 C69 -104.8(4) . . . . ?
C63 C62 C67 C68 -45.0(4) . . . . ?
C61 C62 C67 C68 134.0(4) . . . . ?
C63 C64 C70 C72 108.5(4) . . . . ?
C65 C64 C70 C72 -69.9(5) . . . . ?
C63 C64 C70 C71 -126.6(4) . . . . ?
C65 C64 C70 C71 55.0(5) . . . . ?
C65 C66 C73 C74 -61.2(4) . . . . ?
C61 C66 C73 C74 119.4(4) . . . . ?
C65 C66 C73 C75 64.2(4) . . . . ?
C61 C66 C73 C75 -115.3(4) . . . . ?
C81 C76 C77 C78 4.5(5) . . . . ?
Sb3 C76 C77 C78 -168.3(3) . . . . ?
C81 C76 C77 C82 -176.3(3) . . . . ?
Sb3 C76 C77 C82 10.9(4) . . . . ?
C76 C77 C78 C79 -2.1(6) . . . . ?
C82 C77 C78 C79 178.6(3) . . . . ?
C77 C78 C79 C80 -1.1(5) . . . . ?
C77 C78 C79 C85 -178.7(4) . . . . ?
C78 C79 C80 C81 1.9(5) . . . . ?
C85 C79 C80 C81 179.6(3) . . . . ?
C79 C80 C81 C76 0.4(5) . . . . ?
C79 C80 C81 C88 -179.4(3) . . . . ?
C77 C76 C81 C80 -3.6(5) . . . . ?
Sb3 C76 C81 C80 168.6(3) . . . . ?
C77 C76 C81 C88 176.2(3) . . . . ?
Sb3 C76 C81 C88 -11.5(5) . . . . ?
C78 C77 C82 C84 71.5(4) . . . . ?
C76 C77 C82 C84 -107.8(4) . . . . ?
C78 C77 C82 C83 -53.9(4) . . . . ?
C76 C77 C82 C83 126.9(4) . . . . ?
C80 C79 C85 C87 58.0(5) . . . . ?
C78 C79 C85 C87 -124.5(4) . . . . ?
C80 C79 C85 C86 -64.6(5) . . . . ?
C78 C79 C85 C86 112.9(4) . . . . ?
C80 C81 C88 C90 -62.3(4) . . . . ?
C76 C81 C88 C90 117.8(4) . . . . ?
C80 C81 C88 C89 61.3(4) . . . . ?
C76 C81 C88 C89 -118.6(4) . . . . ?
C96 C91 C92 C93 -1.1(5) . . . . ?
Sb4 C91 C92 C93 -178.8(3) . . . . ?
C96 C91 C92 C97 179.3(3) . . . . ?
Sb4 C91 C92 C97 1.6(4) . . . . ?
C91 C92 C93 C94 0.0(5) . . . . ?
C97 C92 C93 C94 179.6(3) . . . . ?
C92 C93 C94 C95 0.5(5) . . . . ?
C92 C93 C94 C100 176.5(3) . . . . ?
C93 C94 C95 C96 0.1(5) . . . . ?
C100 C94 C95 C96 -176.0(3) . . . . ?
C94 C95 C96 C91 -1.2(5) . . . . ?
C94 C95 C96 C103 177.4(3) . . . . ?
C92 C91 C96 C95 1.7(5) . . . . ?
Sb4 C91 C96 C95 179.0(3) . . . . ?
C92 C91 C96 C103 -176.8(3) . . . . ?
Sb4 C91 C96 C103 0.5(5) . . . . ?
C93 C92 C97 C99 -65.4(4) . . . . ?
C91 C92 C97 C99 114.2(4) . . . . ?
C93 C92 C97 C98 60.5(4) . . . . ?
C91 C92 C97 C98 -119.9(4) . . . . ?
C93 C94 C100 C101 43.7(5) . . . . ?
C95 C94 C100 C101 -140.4(4) . . . . ?
C93 C94 C100 C102 -80.5(5) . . . . ?
C95 C94 C100 C102 95.4(4) . . . . ?
C95 C96 C103 C105 -56.2(4) . . . . ?
C91 C96 C103 C105 122.3(4) . . . . ?
C95 C96 C103 C104 65.7(4) . . . . ?
C91 C96 C103 C104 -115.8(4) . . . . ?
C111 C106 C107 C108 -3.9(5) . . . . ?
Sb4 C106 C107 C108 169.0(3) . . . . ?
C111 C106 C107 C112 173.9(3) . . . . ?
Sb4 C106 C107 C112 -13.2(5) . . . . ?
C106 C107 C108 C109 1.3(5) . . . . ?
C112 C107 C108 C109 -176.7(3) . . . . ?
C107 C108 C109 C110 1.0(6) . . . . ?
C107 C108 C109 C115 177.5(4) . . . . ?
C108 C109 C110 C111 -0.6(6) . . . . ?
C115 C109 C110 C111 -177.1(4) . . . . ?
C109 C110 C111 C106 -2.0(5) . . . . ?
C109 C110 C111 C118 178.2(3) . . . . ?
C107 C106 C111 C110 4.2(5) . . . . ?
Sb4 C106 C111 C110 -169.2(3) . . . . ?
C107 C106 C111 C118 -176.0(3) . . . . ?
Sb4 C106 C111 C118 10.6(4) . . . . ?
C108 C107 C112 C113 59.5(4) . . . . ?
C106 C107 C112 C113 -118.3(4) . . . . ?
C108 C107 C112 C114 -63.8(4) . . . . ?
C106 C107 C112 C114 118.4(4) . . . . ?
C108 C109 C115 C117 61.1(5) . . . . ?
C110 C109 C115 C117 -122.6(4) . . . . ?
C108 C109 C115 C116 -62.1(5) . . . . ?
C110 C109 C115 C116 114.2(4) . . . . ?
C110 C111 C118 C119 75.9(4) . . . . ?
C106 C111 C118 C119 -103.9(4) . . . . ?
C110 C111 C118 C120 -49.9(4) . . . . ?
C106 C111 C118 C120 130.3(4) . . . . ?
C1A C2A C3A C4A 54.1(7) . . . . ?
C2A C3A C4A C5A 59.2(7) . . . . ?
C3A C4A C5A C6A -176.7(5) . . . . ?
C1B C2B C3B C4B -177.9(18) . . . . ?
C2B C3B C4B C5B 60.6(15) . . . . ?
C3B C4B C5B C6B 53.3(16) . . . . ?
C1C C2C C3C C4C 61.8(17) . . . . ?
C2C C3C C4C C5C 63.3(16) . . . . ?
C3C C4C C5C C6C 175.7(15) . . . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_final_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2078146'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C14.40 H33.60, 6(C30 H46 Sb), 4(C8 H16 K O2), 2(C4 H8 K O), 0.6(C6 H14)'
_chemical_formula_sum            'C119 H199 K3 O5 Sb3'
_chemical_formula_weight         2192.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.898(2)
_cell_length_b                   36.172(3)
_cell_length_c                   23.327(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.37(2)
_cell_angle_gamma                90
_cell_volume                     12324(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.1905
_cell_measurement_theta_max      25.852

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             4652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            357097
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.053
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25205
_reflns_number_gt                20452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+13.6936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25205
_refine_ls_number_parameters     2162
_refine_ls_number_restraints     10755
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

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
K1 K 0.33123(4) 0.83353(2) 0.26616(3) 0.03277(13) Uani 1 1 d . . . . .
K2 K 0.55646(4) 0.70761(2) 0.34809(3) 0.03241(13) Uani 1 1 d . . . . .
K3 K 0.29663(4) 0.61865(2) 0.24648(3) 0.04387(16) Uani 1 1 d . . . . .
O1A O 0.2858(9) 0.8996(2) 0.3034(6) 0.0716(12) Uani 0.688(5) 1 d D U P A 1
C2A C 0.2982(6) 0.90903(16) 0.3644(3) 0.0927(18) Uani 0.688(5) 1 d D U P A 1
H2AA H 0.357839 0.899674 0.385983 0.111 Uiso 0.688(5) 1 calc R U P A 1
H2AB H 0.248890 0.898008 0.381792 0.111 Uiso 0.688(5) 1 calc R U P A 1
C3A C 0.2953(7) 0.94888(18) 0.3677(3) 0.104(2) Uani 0.688(5) 1 d D U P A 1
H3AA H 0.357798 0.959221 0.378970 0.125 Uiso 0.688(5) 1 calc R U P A 1
H3AB H 0.258727 0.956902 0.396570 0.125 Uiso 0.688(5) 1 calc R U P A 1
C4A C 0.2485(6) 0.96188(18) 0.3037(3) 0.0982(19) Uani 0.688(5) 1 d D U P A 1
H4AA H 0.181022 0.963223 0.298952 0.118 Uiso 0.688(5) 1 calc R U P A 1
H4AB H 0.272250 0.986143 0.293932 0.118 Uiso 0.688(5) 1 calc R U P A 1
C5A C 0.2757(6) 0.93287(19) 0.2694(3) 0.0946(19) Uani 0.688(5) 1 d D U P A 1
H5AA H 0.334482 0.939271 0.258088 0.113 Uiso 0.688(5) 1 calc R U P A 1
H5AB H 0.228938 0.929332 0.233280 0.113 Uiso 0.688(5) 1 calc R U P A 1
O1A' O 0.284(2) 0.9009(5) 0.3053(13) 0.080(2) Uani 0.312(5) 1 d D U P A 2
C2A' C 0.2132(12) 0.9121(3) 0.3360(8) 0.093(2) Uani 0.312(5) 1 d D U P A 2
H2AC H 0.223317 0.900494 0.375226 0.111 Uiso 0.312(5) 1 calc R U P A 2
H2AD H 0.152256 0.904491 0.313990 0.111 Uiso 0.312(5) 1 calc R U P A 2
C3A' C 0.2187(11) 0.9530(4) 0.3413(9) 0.103(3) Uani 0.312(5) 1 d D U P A 2
H3AC H 0.206164 0.961368 0.379335 0.123 Uiso 0.312(5) 1 calc R U P A 2
H3AD H 0.175292 0.965133 0.309272 0.123 Uiso 0.312(5) 1 calc R U P A 2
C4A' C 0.3238(10) 0.9611(4) 0.3364(8) 0.093(3) Uani 0.312(5) 1 d D U P A 2
H4AC H 0.333760 0.986833 0.324853 0.112 Uiso 0.312(5) 1 calc R U P A 2
H4AD H 0.368087 0.954477 0.372460 0.112 Uiso 0.312(5) 1 calc R U P A 2
C5A' C 0.3233(10) 0.9345(4) 0.2888(7) 0.089(2) Uani 0.312(5) 1 d D U P A 2
H5AC H 0.286478 0.944159 0.251784 0.106 Uiso 0.312(5) 1 calc R U P A 2
H5AD H 0.386416 0.929937 0.283016 0.106 Uiso 0.312(5) 1 calc R U P A 2
O1B O 0.3670(4) 0.8736(2) 0.1755(3) 0.0444(13) Uani 0.758(7) 1 d D U P A 1
C2B C 0.3025(5) 0.8859(2) 0.1245(3) 0.0518(16) Uani 0.758(7) 1 d D U P A 1
H2BA H 0.250684 0.899059 0.136220 0.062 Uiso 0.758(7) 1 calc R U P A 1
H2BB H 0.278049 0.864540 0.099768 0.062 Uiso 0.758(7) 1 calc R U P A 1
C3B C 0.3536(4) 0.91143(18) 0.0916(3) 0.0577(14) Uani 0.758(7) 1 d D U P A 1
H3BA H 0.344045 0.937612 0.101220 0.069 Uiso 0.758(7) 1 calc R U P A 1
H3BB H 0.334468 0.907886 0.048800 0.069 Uiso 0.758(7) 1 calc R U P A 1
C4B C 0.4528(3) 0.89983(16) 0.1130(2) 0.0560(13) Uani 0.758(7) 1 d D U P A 1
H4BA H 0.468392 0.877826 0.091657 0.067 Uiso 0.758(7) 1 calc R U P A 1
H4BB H 0.495585 0.920168 0.108911 0.067 Uiso 0.758(7) 1 calc R U P A 1
C5B C 0.4540(4) 0.89119(16) 0.1758(2) 0.0490(12) Uani 0.758(7) 1 d D U P A 1
H5BA H 0.505227 0.874342 0.191721 0.059 Uiso 0.758(7) 1 calc R U P A 1
H5BB H 0.460256 0.914063 0.199561 0.059 Uiso 0.758(7) 1 calc R U P A 1
O1B' O 0.3516(16) 0.8759(8) 0.1787(10) 0.048(2) Uani 0.242(7) 1 d D U P A 2
C2B' C 0.3050(15) 0.8774(7) 0.1196(9) 0.050(3) Uani 0.242(7) 1 d D U P A 2
H2BC H 0.246374 0.890796 0.116521 0.060 Uiso 0.242(7) 1 calc R U P A 2
H2BD H 0.291661 0.852024 0.104195 0.060 Uiso 0.242(7) 1 calc R U P A 2
C3B' C 0.3654(13) 0.8969(5) 0.0856(6) 0.053(2) Uani 0.242(7) 1 d D U P A 2
H3BC H 0.329047 0.912497 0.054582 0.064 Uiso 0.242(7) 1 calc R U P A 2
H3BD H 0.401885 0.879095 0.067449 0.064 Uiso 0.242(7) 1 calc R U P A 2
C4B' C 0.4270(11) 0.9206(4) 0.1314(6) 0.057(2) Uani 0.242(7) 1 d D U P A 2
H4BC H 0.488287 0.923886 0.121785 0.068 Uiso 0.242(7) 1 calc R U P A 2
H4BD H 0.399437 0.945121 0.135218 0.068 Uiso 0.242(7) 1 calc R U P A 2
C5B' C 0.4323(12) 0.8980(5) 0.1864(7) 0.053(2) Uani 0.242(7) 1 d D U P A 2
H5BC H 0.487475 0.882119 0.192829 0.063 Uiso 0.242(7) 1 calc R U P A 2
H5BD H 0.435791 0.914512 0.220640 0.063 Uiso 0.242(7) 1 calc R U P A 2
O1C O 0.6695(4) 0.67739(19) 0.4367(3) 0.0446(14) Uani 0.554(4) 1 d D U P B 2
C2C C 0.6953(5) 0.6839(2) 0.4976(3) 0.0602(15) Uani 0.554(4) 1 d D U P B 2
H2CA H 0.640638 0.689369 0.514397 0.072 Uiso 0.554(4) 1 calc R U P B 2
H2CB H 0.737676 0.705204 0.505278 0.072 Uiso 0.554(4) 1 calc R U P B 2
C3C C 0.7419(5) 0.64915(18) 0.5246(2) 0.0501(14) Uani 0.554(4) 1 d D U P B 2
H3CA H 0.701082 0.634912 0.545192 0.060 Uiso 0.554(4) 1 calc R U P B 2
H3CB H 0.799129 0.655122 0.552625 0.060 Uiso 0.554(4) 1 calc R U P B 2
C4C C 0.7621(4) 0.62764(15) 0.4724(2) 0.0404(12) Uani 0.554(4) 1 d D U P B 2
H4CA H 0.826860 0.619597 0.479393 0.048 Uiso 0.554(4) 1 calc R U P B 2
H4CB H 0.722093 0.605645 0.464233 0.048 Uiso 0.554(4) 1 calc R U P B 2
C5C C 0.7420(4) 0.65499(15) 0.4228(2) 0.0428(12) Uani 0.554(4) 1 d D U P B 2
H5CA H 0.796637 0.670188 0.420957 0.051 Uiso 0.554(4) 1 calc R U P B 2
H5CB H 0.722078 0.642190 0.384935 0.051 Uiso 0.554(4) 1 calc R U P B 2
O1C' O 0.6454(5) 0.6815(2) 0.4496(3) 0.0433(16) Uani 0.446(4) 1 d D U P B 1
C2C' C 0.6674(5) 0.64562(19) 0.4734(3) 0.0533(15) Uani 0.446(4) 1 d D U P B 1
H2CC H 0.655045 0.626441 0.442580 0.064 Uiso 0.446(4) 1 calc R U P B 1
H2CD H 0.631765 0.639842 0.503926 0.064 Uiso 0.446(4) 1 calc R U P B 1
C3C' C 0.7722(5) 0.6482(2) 0.5002(4) 0.0601(17) Uani 0.446(4) 1 d D U P B 1
H3CC H 0.785713 0.637657 0.540166 0.072 Uiso 0.446(4) 1 calc R U P B 1
H3CD H 0.808451 0.634706 0.475637 0.072 Uiso 0.446(4) 1 calc R U P B 1
C4C' C 0.7939(5) 0.6891(2) 0.5015(3) 0.0612(17) Uani 0.446(4) 1 d D U P B 1
H4CC H 0.825906 0.696832 0.540967 0.073 Uiso 0.446(4) 1 calc R U P B 1
H4CD H 0.832586 0.695250 0.472879 0.073 Uiso 0.446(4) 1 calc R U P B 1
C5C' C 0.7034(5) 0.7068(2) 0.4857(3) 0.0483(16) Uani 0.446(4) 1 d D U P B 1
H5CC H 0.678994 0.712336 0.521272 0.058 Uiso 0.446(4) 1 calc R U P B 1
H5CD H 0.707933 0.730168 0.464434 0.058 Uiso 0.446(4) 1 calc R U P B 1
O1D O 0.2089(3) 0.57237(13) 0.30116(18) 0.0553(9) Uani 0.811(4) 1 d D U P C 1
C2D C 0.2372(3) 0.58044(11) 0.36243(18) 0.0550(11) Uani 0.811(4) 1 d D U P C 1
H2DA H 0.218107 0.605718 0.371031 0.066 Uiso 0.811(4) 1 calc R U P C 1
H2DB H 0.304630 0.578647 0.374399 0.066 Uiso 0.811(4) 1 calc R U P C 1
C3D C 0.1917(3) 0.55239(12) 0.3943(2) 0.0593(11) Uani 0.811(4) 1 d D U P C 1
H3DA H 0.181419 0.562015 0.432175 0.071 Uiso 0.811(4) 1 calc R U P C 1
H3DB H 0.227423 0.529161 0.400831 0.071 Uiso 0.811(4) 1 calc R U P C 1
C4D C 0.1014(5) 0.5471(2) 0.3503(2) 0.0717(14) Uani 0.811(4) 1 d D U P C 1
H4DA H 0.072123 0.523239 0.356577 0.086 Uiso 0.811(4) 1 calc R U P C 1
H4DB H 0.058057 0.567495 0.352725 0.086 Uiso 0.811(4) 1 calc R U P C 1
C5D C 0.1335(4) 0.54753(13) 0.2926(2) 0.0682(12) Uani 0.811(4) 1 d D U P C 1
H5DA H 0.152627 0.522510 0.282683 0.082 Uiso 0.811(4) 1 calc R U P C 1
H5DB H 0.084039 0.556277 0.260697 0.082 Uiso 0.811(4) 1 calc R U P C 1
O1D' O 0.1922(15) 0.5645(7) 0.2913(8) 0.059(2) Uani 0.189(4) 1 d D U P C 2
C2D' C 0.1653(13) 0.5640(6) 0.3468(7) 0.065(2) Uani 0.189(4) 1 d D U P C 2
H2DC H 0.150181 0.589329 0.358048 0.078 Uiso 0.189(4) 1 calc R U P C 2
H2DD H 0.215429 0.554231 0.377229 0.078 Uiso 0.189(4) 1 calc R U P C 2
C3D' C 0.0825(18) 0.5395(9) 0.3403(8) 0.067(3) Uani 0.189(4) 1 d D U P C 2
H3DC H 0.035786 0.550234 0.360225 0.081 Uiso 0.189(4) 1 calc R U P C 2
H3DD H 0.099309 0.514576 0.356590 0.081 Uiso 0.189(4) 1 calc R U P C 2
C4D' C 0.0474(11) 0.5376(6) 0.2744(8) 0.070(3) Uani 0.189(4) 1 d D U P C 2
H4DC H 0.014723 0.514111 0.262828 0.084 Uiso 0.189(4) 1 calc R U P C 2
H4DD H 0.006313 0.558616 0.260422 0.084 Uiso 0.189(4) 1 calc R U P C 2
C5D' C 0.1350(12) 0.5399(5) 0.2518(8) 0.063(3) Uani 0.189(4) 1 d D U P C 2
H5DC H 0.163897 0.515211 0.252079 0.075 Uiso 0.189(4) 1 calc R U P C 2
H5DD H 0.123631 0.549746 0.211469 0.075 Uiso 0.189(4) 1 calc R U P C 2
O1E O 0.24472(17) 0.61587(7) 0.13171(10) 0.0620(6) Uani 0.716(8) 1 d D U P C 1
C2E C 0.3165(5) 0.6129(2) 0.0991(3) 0.0799(18) Uani 0.716(8) 1 d D U P C 1
H2EA H 0.316372 0.588028 0.081265 0.096 Uiso 0.716(8) 1 calc R U P C 1
H2EB H 0.376920 0.617153 0.124737 0.096 Uiso 0.716(8) 1 calc R U P C 1
C3E C 0.2971(4) 0.6410(2) 0.0545(3) 0.0764(17) Uani 0.716(8) 1 d D U P C 1
H3EA H 0.323530 0.634424 0.020055 0.092 Uiso 0.716(8) 1 calc R U P C 1
H3EB H 0.321797 0.665301 0.069675 0.092 Uiso 0.716(8) 1 calc R U P C 1
C4E C 0.1897(4) 0.6418(2) 0.0384(3) 0.0710(18) Uani 0.716(8) 1 d D U P C 1
H4EA H 0.166016 0.665619 0.020744 0.085 Uiso 0.716(8) 1 calc R U P C 1
H4EB H 0.164671 0.621191 0.012023 0.085 Uiso 0.716(8) 1 calc R U P C 1
C5E C 0.1708(9) 0.6368(6) 0.0992(5) 0.0605(15) Uani 0.716(8) 1 d D U P C 1
H5EA H 0.166692 0.661153 0.117919 0.073 Uiso 0.716(8) 1 calc R U P C 1
H5EB H 0.112182 0.623543 0.097567 0.073 Uiso 0.716(8) 1 calc R U P C 1
O1E' O 0.24472(17) 0.61587(7) 0.13171(10) 0.0620(6) Uani 0.284(8) 1 d D U P C 2
C2E' C 0.2970(12) 0.6019(5) 0.0913(6) 0.072(2) Uani 0.284(8) 1 d D U P C 2
H2EC H 0.292084 0.574597 0.089751 0.086 Uiso 0.284(8) 1 calc R U P C 2
H2ED H 0.362271 0.608347 0.105049 0.086 Uiso 0.284(8) 1 calc R U P C 2
C3E' C 0.2650(12) 0.6171(5) 0.0317(6) 0.074(2) Uani 0.284(8) 1 d D U P C 2
H3EC H 0.225480 0.599393 0.006011 0.088 Uiso 0.284(8) 1 calc R U P C 2
H3ED H 0.316973 0.624382 0.013394 0.088 Uiso 0.284(8) 1 calc R U P C 2
C4E' C 0.2106(15) 0.6511(5) 0.0456(8) 0.070(3) Uani 0.284(8) 1 d D U P C 2
H4EC H 0.250675 0.673017 0.054561 0.084 Uiso 0.284(8) 1 calc R U P C 2
H4ED H 0.159825 0.657004 0.012629 0.084 Uiso 0.284(8) 1 calc R U P C 2
C5E' C 0.175(3) 0.6388(15) 0.0983(13) 0.063(2) Uani 0.284(8) 1 d D U P C 2
H5EC H 0.162746 0.660443 0.121652 0.076 Uiso 0.284(8) 1 calc R U P C 2
H5ED H 0.117304 0.624706 0.086361 0.076 Uiso 0.284(8) 1 calc R U P C 2
Sb1 Sb 0.52837(2) 0.61491(2) 0.30583(2) 0.02565(4) Uani 1 1 d D . . . .
C2 C 0.62243(17) 0.57246(7) 0.35040(11) 0.0275(5) Uani 1 1 d D U . . .
C3 C 0.71004(18) 0.56762(7) 0.33699(12) 0.0349(6) Uani 1 1 d D U . . .
C4 C 0.76972(19) 0.54114(8) 0.36702(13) 0.0419(7) Uani 1 1 d D U . . .
H4 H 0.828106 0.538053 0.357069 0.050 Uiso 1 1 calc R U . . .
C5 C 0.74713(19) 0.51927(8) 0.41062(13) 0.0383(6) Uani 1 1 d D U . . .
C6 C 0.66122(19) 0.52431(8) 0.42367(12) 0.0375(6) Uani 1 1 d D U . . .
H6 H 0.644010 0.509497 0.453362 0.045 Uiso 1 1 calc R U . . .
C7 C 0.59913(18) 0.55019(7) 0.39504(11) 0.0320(6) Uani 1 1 d D U . . .
C8 C 0.7417(5) 0.5866(2) 0.2846(3) 0.0374(14) Uani 0.565(8) 1 d D U P D 1
H8 H 0.695891 0.606360 0.269993 0.045 Uiso 0.565(8) 1 calc R U P D 1
C9 C 0.8340(4) 0.60570(19) 0.3039(3) 0.0451(15) Uani 0.565(8) 1 d D U P D 1
H9A H 0.831378 0.622155 0.336913 0.068 Uiso 0.565(8) 1 calc R U P D 1
H9B H 0.881684 0.587032 0.315894 0.068 Uiso 0.565(8) 1 calc R U P D 1
H9C H 0.848232 0.620158 0.271318 0.068 Uiso 0.565(8) 1 calc R U P D 1
C10 C 0.7450(5) 0.5605(2) 0.2324(3) 0.0484(16) Uani 0.565(8) 1 d D U P D 1
H10A H 0.685444 0.548313 0.220239 0.073 Uiso 0.565(8) 1 calc R U P D 1
H10B H 0.759030 0.574839 0.199639 0.073 Uiso 0.565(8) 1 calc R U P D 1
H10C H 0.792482 0.541713 0.244216 0.073 Uiso 0.565(8) 1 calc R U P D 1
C11 C 0.8153(2) 0.49236(9) 0.44597(14) 0.0494(8) Uani 1 1 d D U . . .
H11 H 0.779293 0.473203 0.462570 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8741(2) 0.51277(11) 0.49721(15) 0.0627(10) Uani 1 1 d D U . . .
H12A H 0.914847 0.495159 0.521505 0.094 Uiso 1 1 calc R U . . .
H12B H 0.834393 0.524583 0.520718 0.094 Uiso 1 1 calc R U . . .
H12C H 0.910675 0.531668 0.482316 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8740(2) 0.47237(10) 0.40916(17) 0.0646(10) Uani 1 1 d D U . . .
H13A H 0.911403 0.453598 0.433075 0.097 Uiso 1 1 calc R U . . .
H13B H 0.914030 0.490219 0.394945 0.097 Uiso 1 1 calc R U . . .
H13C H 0.834310 0.460443 0.375787 0.097 Uiso 1 1 calc R U . . .
C14 C 0.5030(8) 0.5493(4) 0.4088(6) 0.041(2) Uani 0.45(2) 1 d D U P E 1
H14 H 0.467119 0.569108 0.384643 0.050 Uiso 0.45(2) 1 calc R U P E 1
C15 C 0.4517(9) 0.5130(4) 0.3920(8) 0.057(3) Uani 0.45(2) 1 d D U P E 1
H15A H 0.390922 0.514316 0.401995 0.086 Uiso 0.45(2) 1 calc R U P E 1
H15B H 0.445139 0.508858 0.349808 0.086 Uiso 0.45(2) 1 calc R U P E 1
H15C H 0.486170 0.492451 0.413278 0.086 Uiso 0.45(2) 1 calc R U P E 1
C16 C 0.5020(11) 0.5586(4) 0.4729(5) 0.052(3) Uani 0.45(2) 1 d D U P E 1
H16A H 0.438494 0.560056 0.478312 0.078 Uiso 0.45(2) 1 calc R U P E 1
H16B H 0.532351 0.582411 0.482955 0.078 Uiso 0.45(2) 1 calc R U P E 1
H16C H 0.534376 0.539255 0.498268 0.078 Uiso 0.45(2) 1 calc R U P E 1
C8' C 0.7498(7) 0.5957(3) 0.3002(4) 0.0396(17) Uani 0.435(8) 1 d D U P D 2
H8' H 0.698352 0.612027 0.281109 0.047 Uiso 0.435(8) 1 calc R U P D 2
C9' C 0.8250(5) 0.6207(2) 0.3337(4) 0.0477(19) Uani 0.435(8) 1 d D U P D 2
H9'A H 0.845958 0.637686 0.306322 0.072 Uiso 0.435(8) 1 calc R U P D 2
H9'B H 0.800645 0.634977 0.362938 0.072 Uiso 0.435(8) 1 calc R U P D 2
H9'C H 0.876466 0.605542 0.353260 0.072 Uiso 0.435(8) 1 calc R U P D 2
C10' C 0.7826(6) 0.5746(3) 0.2517(4) 0.0486(18) Uani 0.435(8) 1 d D U P D 2
H10D H 0.808592 0.592007 0.227177 0.073 Uiso 0.435(8) 1 calc R U P D 2
H10E H 0.829488 0.556665 0.268948 0.073 Uiso 0.435(8) 1 calc R U P D 2
H10F H 0.730816 0.561559 0.227680 0.073 Uiso 0.435(8) 1 calc R U P D 2
C14' C 0.5123(6) 0.5564(3) 0.4188(5) 0.0378(18) Uani 0.55(2) 1 d D U P E 2
H14' H 0.474293 0.575010 0.393086 0.045 Uiso 0.55(2) 1 calc R U P E 2
C15' C 0.4570(7) 0.5206(3) 0.4153(6) 0.051(2) Uani 0.55(2) 1 d D U P E 2
H15D H 0.444990 0.511382 0.375009 0.076 Uiso 0.55(2) 1 calc R U P E 2
H15E H 0.491677 0.502059 0.441245 0.076 Uiso 0.55(2) 1 calc R U P E 2
H15F H 0.398697 0.525427 0.427422 0.076 Uiso 0.55(2) 1 calc R U P E 2
C16' C 0.5328(8) 0.5719(3) 0.4804(4) 0.045(2) Uani 0.55(2) 1 d D U P E 2
H16D H 0.475312 0.575483 0.494129 0.067 Uiso 0.55(2) 1 calc R U P E 2
H16E H 0.571829 0.554542 0.506385 0.067 Uiso 0.55(2) 1 calc R U P E 2
H16F H 0.564407 0.595647 0.480509 0.067 Uiso 0.55(2) 1 calc R U P E 2
C17 C 0.5230(8) 0.5927(2) 0.2170(3) 0.0290(16) Uani 0.523(4) 1 d D U P F 1
C18 C 0.4894(5) 0.55644(18) 0.2026(3) 0.0307(13) Uani 0.523(4) 1 d D U P F 1
C19 C 0.4916(5) 0.54193(16) 0.1472(2) 0.0388(13) Uani 0.523(4) 1 d D U P F 1
H19 H 0.470303 0.517435 0.138407 0.047 Uiso 0.523(4) 1 calc R U P F 1
C20 C 0.5236(5) 0.56181(16) 0.1048(3) 0.0415(13) Uani 0.523(4) 1 d D U P F 1
C21 C 0.5520(5) 0.59796(17) 0.1175(2) 0.0360(12) Uani 0.523(4) 1 d D U P F 1
H21 H 0.571474 0.612408 0.088229 0.043 Uiso 0.523(4) 1 calc R U P F 1
C22 C 0.5528(5) 0.61373(17) 0.1727(3) 0.0312(13) Uani 0.523(4) 1 d D U P F 1
C23 C 0.4519(5) 0.5318(2) 0.2450(3) 0.0347(15) Uani 0.523(4) 1 d D U P F 1
H23 H 0.451424 0.546399 0.281267 0.042 Uiso 0.523(4) 1 calc R U P F 1
C24 C 0.3534(5) 0.5195(2) 0.2202(3) 0.0434(16) Uani 0.523(4) 1 d D U P F 1
H24A H 0.331634 0.503693 0.248697 0.065 Uiso 0.523(4) 1 calc R U P F 1
H24B H 0.313930 0.541352 0.212211 0.065 Uiso 0.523(4) 1 calc R U P F 1
H24C H 0.351654 0.505726 0.183842 0.065 Uiso 0.523(4) 1 calc R U P F 1
C25 C 0.5136(6) 0.4978(2) 0.2622(3) 0.0398(17) Uani 0.523(4) 1 d D U P F 1
H25A H 0.487833 0.482436 0.289490 0.060 Uiso 0.523(4) 1 calc R U P F 1
H25B H 0.517113 0.483460 0.227086 0.060 Uiso 0.523(4) 1 calc R U P F 1
H25C H 0.575093 0.506029 0.280904 0.060 Uiso 0.523(4) 1 calc R U P F 1
C26 C 0.5253(5) 0.54453(17) 0.0453(3) 0.0536(15) Uani 0.523(4) 1 d D U P F 1
H26 H 0.510988 0.517632 0.047769 0.064 Uiso 0.523(4) 1 calc R U P F 1
C27 C 0.4514(7) 0.5617(4) -0.0019(4) 0.064(3) Uani 0.523(4) 1 d D U P F 1
H27A H 0.391717 0.559317 0.009527 0.097 Uiso 0.523(4) 1 calc R U P F 1
H27B H 0.465155 0.587859 -0.006393 0.097 Uiso 0.523(4) 1 calc R U P F 1
H27C H 0.449736 0.548783 -0.039025 0.097 Uiso 0.523(4) 1 calc R U P F 1
C28 C 0.6169(6) 0.5477(3) 0.0292(4) 0.073(2) Uani 0.523(4) 1 d D U P F 1
H28A H 0.614903 0.536251 -0.009118 0.109 Uiso 0.523(4) 1 calc R U P F 1
H28B H 0.633466 0.573803 0.027582 0.109 Uiso 0.523(4) 1 calc R U P F 1
H28C H 0.662642 0.534978 0.058611 0.109 Uiso 0.523(4) 1 calc R U P F 1
C29 C 0.5870(5) 0.65310(19) 0.1838(3) 0.0344(14) Uani 0.523(4) 1 d D U P F 1
H29 H 0.606905 0.656006 0.227121 0.041 Uiso 0.523(4) 1 calc R U P F 1
C30 C 0.5106(8) 0.6815(3) 0.1636(4) 0.050(2) Uani 0.523(4) 1 d D U P F 1
H30A H 0.535140 0.706553 0.171437 0.074 Uiso 0.523(4) 1 calc R U P F 1
H30B H 0.486975 0.678622 0.121540 0.074 Uiso 0.523(4) 1 calc R U P F 1
H30C H 0.460849 0.677538 0.184855 0.074 Uiso 0.523(4) 1 calc R U P F 1
C31 C 0.6691(5) 0.66268(18) 0.1566(3) 0.0473(15) Uani 0.523(4) 1 d D U P F 1
H31A H 0.687086 0.688412 0.165648 0.071 Uiso 0.523(4) 1 calc R U P F 1
H31B H 0.720364 0.646295 0.172517 0.071 Uiso 0.523(4) 1 calc R U P F 1
H31C H 0.652642 0.659488 0.114090 0.071 Uiso 0.523(4) 1 calc R U P F 1
C17' C 0.5423(8) 0.5996(2) 0.2173(4) 0.0294(17) Uani 0.477(4) 1 d D U P F 2
C18' C 0.5192(5) 0.5636(2) 0.1958(3) 0.0326(14) Uani 0.477(4) 1 d D U P F 2
C19' C 0.5329(5) 0.55360(18) 0.1403(3) 0.0394(13) Uani 0.477(4) 1 d D U P F 2
H19' H 0.517619 0.529245 0.126481 0.047 Uiso 0.477(4) 1 calc R U P F 2
C20' C 0.5680(5) 0.57806(19) 0.1048(3) 0.0408(13) Uani 0.477(4) 1 d D U P F 2
C21' C 0.5903(5) 0.61335(18) 0.1264(2) 0.0356(13) Uani 0.477(4) 1 d D U P F 2
H21' H 0.614749 0.630482 0.102604 0.043 Uiso 0.477(4) 1 calc R U P F 2
C22' C 0.5783(5) 0.6247(2) 0.1817(3) 0.0295(14) Uani 0.477(4) 1 d D U P F 2
C23' C 0.4788(5) 0.5342(2) 0.2301(3) 0.0356(16) Uani 0.477(4) 1 d D U P F 2
H23' H 0.471731 0.545786 0.267819 0.043 Uiso 0.477(4) 1 calc R U P F 2
C24' C 0.3839(5) 0.5218(2) 0.1992(4) 0.0493(19) Uani 0.477(4) 1 d D U P F 2
H24D H 0.360893 0.502950 0.222796 0.074 Uiso 0.477(4) 1 calc R U P F 2
H24E H 0.342280 0.543061 0.193953 0.074 Uiso 0.477(4) 1 calc R U P F 2
H24F H 0.387318 0.511416 0.160851 0.074 Uiso 0.477(4) 1 calc R U P F 2
C25' C 0.5433(6) 0.5010(2) 0.2456(4) 0.046(2) Uani 0.477(4) 1 d D U P F 2
H25D H 0.514795 0.482801 0.267496 0.069 Uiso 0.477(4) 1 calc R U P F 2
H25E H 0.554881 0.489648 0.209584 0.069 Uiso 0.477(4) 1 calc R U P F 2
H25F H 0.601287 0.509356 0.269542 0.069 Uiso 0.477(4) 1 calc R U P F 2
C26' C 0.5825(5) 0.5671(2) 0.0442(3) 0.0546(16) Uani 0.477(4) 1 d D U P F 2
H26' H 0.608276 0.588979 0.026793 0.066 Uiso 0.477(4) 1 calc R U P F 2
C27' C 0.4921(7) 0.5569(4) 0.0042(5) 0.063(3) Uani 0.477(4) 1 d D U P F 2
H27D H 0.448845 0.577456 0.002684 0.094 Uiso 0.477(4) 1 calc R U P F 2
H27E H 0.502667 0.551869 -0.035225 0.094 Uiso 0.477(4) 1 calc R U P F 2
H27F H 0.466690 0.534814 0.019403 0.094 Uiso 0.477(4) 1 calc R U P F 2
C28' C 0.6497(8) 0.5359(3) 0.0470(5) 0.084(3) Uani 0.477(4) 1 d D U P F 2
H28D H 0.657258 0.529564 0.007380 0.127 Uiso 0.477(4) 1 calc R U P F 2
H28E H 0.708816 0.543383 0.070486 0.127 Uiso 0.477(4) 1 calc R U P F 2
H28F H 0.626730 0.514245 0.064994 0.127 Uiso 0.477(4) 1 calc R U P F 2
C29' C 0.6045(5) 0.66380(19) 0.2010(3) 0.0338(15) Uani 0.477(4) 1 d D U P F 2
H29' H 0.618343 0.663518 0.244754 0.041 Uiso 0.477(4) 1 calc R U P F 2
C30' C 0.5230(7) 0.6899(3) 0.1827(4) 0.042(2) Uani 0.477(4) 1 d D U P F 2
H30D H 0.541048 0.715048 0.195551 0.062 Uiso 0.477(4) 1 calc R U P F 2
H30E H 0.503509 0.689405 0.140099 0.062 Uiso 0.477(4) 1 calc R U P F 2
H30F H 0.472315 0.681792 0.200868 0.062 Uiso 0.477(4) 1 calc R U P F 2
C31' C 0.6903(5) 0.67868(19) 0.1820(3) 0.0448(16) Uani 0.477(4) 1 d D U P F 2
H31D H 0.702027 0.704032 0.196312 0.067 Uiso 0.477(4) 1 calc R U P F 2
H31E H 0.742800 0.663020 0.198210 0.067 Uiso 0.477(4) 1 calc R U P F 2
H31F H 0.680822 0.678518 0.139190 0.067 Uiso 0.477(4) 1 calc R U P F 2
Sb2 Sb 0.31455(2) 0.71001(2) 0.29992(2) 0.02372(4) Uani 1 1 d D . . . .
C33 C 0.21774(16) 0.68559(7) 0.34994(10) 0.0248(5) Uani 1 1 d D U . . .
C34 C 0.24444(16) 0.67952(7) 0.41097(11) 0.0275(5) Uani 1 1 d D U . . .
C35 C 0.18165(17) 0.66605(7) 0.44251(11) 0.0313(6) Uani 1 1 d D U . . .
H35 H 0.201348 0.661520 0.483162 0.038 Uiso 1 1 calc R U . . .
C36 C 0.09079(17) 0.65893(8) 0.41672(11) 0.0344(6) Uani 1 1 d D U . . .
C37 C 0.06563(17) 0.66425(8) 0.35697(11) 0.0347(6) Uani 1 1 d D U . . .
H37 H 0.004341 0.659006 0.338298 0.042 Uiso 1 1 calc R U . . .
C38 C 0.12678(16) 0.67704(7) 0.32286(11) 0.0287(5) Uani 1 1 d D U . . .
C39 C 0.34153(17) 0.68790(8) 0.44400(11) 0.0312(6) Uani 1 1 d D U . . .
H39 H 0.364994 0.708832 0.423108 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3472(2) 0.70021(9) 0.50709(12) 0.0433(7) Uani 1 1 d D U . . .
H40A H 0.409727 0.708266 0.523600 0.065 Uiso 1 1 calc R U . . .
H40B H 0.330721 0.679502 0.530090 0.065 Uiso 1 1 calc R U . . .
H40C H 0.304676 0.720760 0.508166 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4045(2) 0.65512(9) 0.44116(14) 0.0455(7) Uani 1 1 d D U . . .
H41A H 0.466702 0.661328 0.461366 0.068 Uiso 1 1 calc R U . . .
H41B H 0.404737 0.649224 0.400188 0.068 Uiso 1 1 calc R U . . .
H41C H 0.382451 0.633689 0.460084 0.068 Uiso 1 1 calc R U . . .
C42 C 0.02178(19) 0.64763(9) 0.45350(12) 0.0419(7) Uani 1 1 d D U . . .
H42 H -0.039031 0.645110 0.426535 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0438(2) 0.61094(9) 0.48340(16) 0.0559(9) Uani 1 1 d D U . . .
H43A H -0.002511 0.605071 0.506557 0.084 Uiso 1 1 calc R U . . .
H43B H 0.104236 0.612202 0.509174 0.084 Uiso 1 1 calc R U . . .
H43C H 0.044091 0.591653 0.453924 0.084 Uiso 1 1 calc R U . . .
C44 C 0.0127(3) 0.67729(11) 0.4970(2) 0.0924(16) Uani 1 1 d D U . . .
H44A H -0.034282 0.670134 0.518959 0.139 Uiso 1 1 calc R U . . .
H44B H -0.004977 0.700570 0.476362 0.139 Uiso 1 1 calc R U . . .
H44C H 0.071419 0.680526 0.524093 0.139 Uiso 1 1 calc R U . . .
C45 C 0.08890(17) 0.68121(8) 0.25738(11) 0.0322(6) Uani 1 1 d D U . . .
H45 H 0.140524 0.689214 0.238600 0.039 Uiso 1 1 calc R U . . .
C46 C 0.0526(2) 0.64440(9) 0.22941(12) 0.0420(7) Uani 1 1 d D U . . .
H46A H 0.035741 0.647392 0.186895 0.063 Uiso 1 1 calc R U . . .
H46B H -0.001294 0.636831 0.244688 0.063 Uiso 1 1 calc R U . . .
H46C H 0.100295 0.625452 0.238789 0.063 Uiso 1 1 calc R U . . .
C47 C 0.01381(19) 0.71082(9) 0.24409(12) 0.0422(7) Uani 1 1 d D U . . .
H47A H -0.004788 0.713917 0.201670 0.063 Uiso 1 1 calc R U . . .
H47B H 0.037426 0.734322 0.261820 0.063 Uiso 1 1 calc R U . . .
H47C H -0.039129 0.703106 0.260300 0.063 Uiso 1 1 calc R U . . .
C48 C 0.22624(16) 0.75745(7) 0.26901(10) 0.0241(5) Uani 1 1 d D U . . .
C49 C 0.18852(16) 0.77953(7) 0.30849(10) 0.0263(5) Uani 1 1 d D U . . .
C50 C 0.12796(17) 0.80831(7) 0.28706(11) 0.0313(6) Uani 1 1 d D U . . .
H50A H 0.099149 0.822693 0.315294 0.038 Uiso 1 1 calc R U . . .
C51 C 0.10370(17) 0.81661(7) 0.22795(11) 0.0323(6) Uani 1 1 d D U . . .
C52 C 0.14403(17) 0.79583(7) 0.18961(11) 0.0305(6) Uani 1 1 d D U . . .
H52 H 0.127056 0.801139 0.146771 0.037 Uiso 1 1 calc R U . . .
C53 C 0.20393(16) 0.76661(7) 0.20864(10) 0.0253(5) Uani 1 1 d D U . . .
C54 C 0.21180(17) 0.77452(7) 0.37480(11) 0.0301(6) Uani 1 1 d D U . . .
H54 H 0.253092 0.752567 0.383235 0.036 Uiso 1 1 calc R U . . .
C55 C 0.2643(2) 0.80810(8) 0.40417(12) 0.0419(7) Uani 1 1 d D U . . .
H55A H 0.280705 0.803963 0.446468 0.063 Uiso 1 1 calc R U . . .
H55B H 0.225714 0.830174 0.396312 0.063 Uiso 1 1 calc R U . . .
H55C H 0.320126 0.811644 0.388539 0.063 Uiso 1 1 calc R U . . .
C56 C 0.12721(19) 0.76696(9) 0.40129(12) 0.0408(7) Uani 1 1 d D U . . .
H56A H 0.146481 0.761664 0.443113 0.061 Uiso 1 1 calc R U . . .
H56B H 0.093857 0.745657 0.381671 0.061 Uiso 1 1 calc R U . . .
H56C H 0.087248 0.788720 0.396019 0.061 Uiso 1 1 calc R U . . .
C57 C 0.03328(19) 0.84639(8) 0.20588(13) 0.0404(7) Uani 1 1 d D U . . .
H57 H 0.013103 0.857389 0.240591 0.048 Uiso 1 1 calc R U . . .
C58 C -0.0501(2) 0.82972(10) 0.16670(15) 0.0519(8) Uani 1 1 d D U . . .
H58A H -0.096654 0.848907 0.155363 0.078 Uiso 1 1 calc R U . . .
H58B H -0.074997 0.809999 0.187797 0.078 Uiso 1 1 calc R U . . .
H58C H -0.032606 0.819459 0.131597 0.078 Uiso 1 1 calc R U . . .
C59 C 0.0729(2) 0.87721(10) 0.1746(2) 0.0701(11) Uani 1 1 d D U . . .
H59A H 0.026001 0.896114 0.162158 0.105 Uiso 1 1 calc R U . . .
H59B H 0.093231 0.867171 0.140283 0.105 Uiso 1 1 calc R U . . .
H59C H 0.125179 0.888296 0.201169 0.105 Uiso 1 1 calc R U . . .
C60 C 0.24654(16) 0.74580(7) 0.16413(10) 0.0280(5) Uani 1 1 d D U . . .
H60 H 0.254095 0.719487 0.177348 0.034 Uiso 1 1 calc R U . . .
C61 C 0.1889(2) 0.74571(9) 0.10187(12) 0.0411(7) Uani 1 1 d D U . . .
H61A H 0.216514 0.728886 0.077319 0.062 Uiso 1 1 calc R U . . .
H61B H 0.186749 0.770749 0.085628 0.062 Uiso 1 1 calc R U . . .
H61C H 0.126603 0.737421 0.102907 0.062 Uiso 1 1 calc R U . . .
C62 C 0.34192(17) 0.76088(8) 0.16275(12) 0.0332(6) Uani 1 1 d D U . . .
H62A H 0.369161 0.746538 0.134885 0.050 Uiso 1 1 calc R U . . .
H62B H 0.380612 0.758910 0.201803 0.050 Uiso 1 1 calc R U . . .
H62C H 0.337134 0.786873 0.150664 0.050 Uiso 1 1 calc R U . . .
Sb3 Sb 0.55651(2) 0.79775(2) 0.30363(2) 0.02389(4) Uani 1 1 d D . . . .
C64 C 0.6599(6) 0.7914(9) 0.3855(3) 0.0290(13) Uani 0.636(5) 1 d D U P B 1
C65 C 0.7515(6) 0.7819(3) 0.3836(4) 0.0331(14) Uani 0.636(5) 1 d D U P B 1
C66 C 0.8186(5) 0.7819(2) 0.4355(3) 0.0385(15) Uani 0.636(5) 1 d D U P B 1
H66 H 0.880108 0.776219 0.433328 0.046 Uiso 0.636(5) 1 calc R U P B 1
C67 C 0.7982(4) 0.78993(18) 0.4894(3) 0.0422(14) Uani 0.636(5) 1 d D U P B 1
C68 C 0.7070(5) 0.7951(2) 0.4918(3) 0.0391(15) Uani 0.636(5) 1 d D U P B 1
H68 H 0.690689 0.798209 0.528890 0.047 Uiso 0.636(5) 1 calc R U P B 1
C69 C 0.6378(5) 0.7958(4) 0.4414(4) 0.0320(14) Uani 0.636(5) 1 d D U P B 1
C70 C 0.7827(7) 0.7705(3) 0.3279(4) 0.0361(16) Uani 0.636(5) 1 d D U P B 1
H70 H 0.729265 0.773311 0.294722 0.043 Uiso 0.636(5) 1 calc R U P B 1
C71 C 0.8114(8) 0.7296(3) 0.3305(6) 0.052(2) Uani 0.636(5) 1 d D U P B 1
H71A H 0.831104 0.722874 0.294252 0.078 Uiso 0.636(5) 1 calc R U P B 1
H71B H 0.861986 0.725758 0.363811 0.078 Uiso 0.636(5) 1 calc R U P B 1
H71C H 0.759254 0.714159 0.335207 0.078 Uiso 0.636(5) 1 calc R U P B 1
C72 C 0.8605(10) 0.7949(3) 0.3147(7) 0.043(2) Uani 0.636(5) 1 d D U P B 1
H72A H 0.878053 0.786462 0.278577 0.065 Uiso 0.636(5) 1 calc R U P B 1
H72B H 0.839629 0.820612 0.310120 0.065 Uiso 0.636(5) 1 calc R U P B 1
H72C H 0.913334 0.793190 0.347126 0.065 Uiso 0.636(5) 1 calc R U P B 1
C73 C 0.8705(4) 0.79217(17) 0.5456(3) 0.0526(15) Uani 0.636(5) 1 d D U P B 1
H73 H 0.840628 0.803984 0.575819 0.063 Uiso 0.636(5) 1 calc R U P B 1
C74 C 0.9016(4) 0.75479(15) 0.5680(2) 0.0523(15) Uani 0.636(5) 1 d D U P B 1
H74A H 0.848277 0.739737 0.571659 0.078 Uiso 0.636(5) 1 calc R U P B 1
H74B H 0.934736 0.742865 0.540681 0.078 Uiso 0.636(5) 1 calc R U P B 1
H74C H 0.942115 0.757166 0.606367 0.078 Uiso 0.636(5) 1 calc R U P B 1
C75 C 0.9511(5) 0.8164(2) 0.5393(3) 0.087(2) Uani 0.636(5) 1 d D U P B 1
H75A H 0.928847 0.840767 0.524556 0.131 Uiso 0.636(5) 1 calc R U P B 1
H75B H 0.992022 0.819192 0.577484 0.131 Uiso 0.636(5) 1 calc R U P B 1
H75C H 0.984643 0.804891 0.511799 0.131 Uiso 0.636(5) 1 calc R U P B 1
C76 C 0.5396(6) 0.8009(4) 0.4492(5) 0.0330(15) Uani 0.636(5) 1 d D U P B 1
H76 H 0.498517 0.796808 0.410276 0.040 Uiso 0.636(5) 1 calc R U P B 1
C77 C 0.5226(7) 0.8400(4) 0.4691(7) 0.046(2) Uani 0.636(5) 1 d D U P B 1
H77A H 0.458858 0.842255 0.473637 0.069 Uiso 0.636(5) 1 calc R U P B 1
H77B H 0.563548 0.845013 0.506607 0.069 Uiso 0.636(5) 1 calc R U P B 1
H77C H 0.534583 0.857789 0.439832 0.069 Uiso 0.636(5) 1 calc R U P B 1
C78 C 0.5136(8) 0.7726(4) 0.4921(6) 0.041(2) Uani 0.636(5) 1 d D U P B 1
H78A H 0.450040 0.776716 0.495963 0.062 Uiso 0.636(5) 1 calc R U P B 1
H78B H 0.519924 0.747594 0.477326 0.062 Uiso 0.636(5) 1 calc R U P B 1
H78C H 0.554184 0.775532 0.530318 0.062 Uiso 0.636(5) 1 calc R U P B 1
C64' C 0.6524(11) 0.7915(15) 0.3880(5) 0.030(2) Uani 0.364(5) 1 d D U P B 2
C65' C 0.7475(10) 0.7878(6) 0.3893(6) 0.0331(19) Uani 0.364(5) 1 d D U P B 2
C66' C 0.8084(9) 0.7923(4) 0.4430(5) 0.036(2) Uani 0.364(5) 1 d D U P B 2
H66' H 0.872084 0.789301 0.444041 0.044 Uiso 0.364(5) 1 calc R U P B 2
C67' C 0.7802(7) 0.8009(3) 0.4945(5) 0.0402(19) Uani 0.364(5) 1 d D U P B 2
C68' C 0.6865(7) 0.8047(4) 0.4915(6) 0.036(2) Uani 0.364(5) 1 d D U P B 2
H68' H 0.665612 0.811321 0.526092 0.043 Uiso 0.364(5) 1 calc R U P B 2
C69' C 0.6219(9) 0.7992(7) 0.4404(6) 0.0323(19) Uani 0.364(5) 1 d D U P B 2
C70' C 0.7868(12) 0.7771(5) 0.3360(7) 0.037(2) Uani 0.364(5) 1 d D U P B 2
H70' H 0.734601 0.777139 0.301707 0.044 Uiso 0.364(5) 1 calc R U P B 2
C71' C 0.8259(14) 0.7377(5) 0.3414(11) 0.050(4) Uani 0.364(5) 1 d D U P B 2
H71D H 0.850619 0.731783 0.306567 0.076 Uiso 0.364(5) 1 calc R U P B 2
H71E H 0.874898 0.736060 0.376194 0.076 Uiso 0.364(5) 1 calc R U P B 2
H71F H 0.777214 0.720166 0.344966 0.076 Uiso 0.364(5) 1 calc R U P B 2
C72' C 0.8570(18) 0.8049(5) 0.3222(11) 0.044(4) Uani 0.364(5) 1 d D U P B 2
H72D H 0.879717 0.796604 0.287699 0.065 Uiso 0.364(5) 1 calc R U P B 2
H72E H 0.828014 0.829186 0.314445 0.065 Uiso 0.364(5) 1 calc R U P B 2
H72F H 0.908201 0.806685 0.355660 0.065 Uiso 0.364(5) 1 calc R U P B 2
C73' C 0.8464(7) 0.8089(3) 0.5522(4) 0.054(2) Uani 0.364(5) 1 d D U P B 2
H73' H 0.817842 0.798087 0.583733 0.065 Uiso 0.364(5) 1 calc R U P B 2
C74' C 0.8570(7) 0.8487(3) 0.5647(4) 0.077(3) Uani 0.364(5) 1 d D U P B 2
H74D H 0.796422 0.860012 0.561634 0.116 Uiso 0.364(5) 1 calc R U P B 2
H74E H 0.892554 0.852257 0.604382 0.116 Uiso 0.364(5) 1 calc R U P B 2
H74F H 0.888920 0.860329 0.536509 0.116 Uiso 0.364(5) 1 calc R U P B 2
C75' C 0.9369(7) 0.7896(4) 0.5561(5) 0.077(3) Uani 0.364(5) 1 d D U P B 2
H75D H 0.926356 0.763254 0.547392 0.116 Uiso 0.364(5) 1 calc R U P B 2
H75E H 0.969808 0.800503 0.527761 0.116 Uiso 0.364(5) 1 calc R U P B 2
H75F H 0.973443 0.792432 0.595633 0.116 Uiso 0.364(5) 1 calc R U P B 2
C76' C 0.5216(10) 0.8029(6) 0.4438(9) 0.032(2) Uani 0.364(5) 1 d D U P B 2
H76' H 0.485472 0.799025 0.403299 0.038 Uiso 0.364(5) 1 calc R U P B 2
C77' C 0.4963(12) 0.8411(6) 0.4631(12) 0.039(3) Uani 0.364(5) 1 d D U P B 2
H77D H 0.430936 0.841724 0.464387 0.059 Uiso 0.364(5) 1 calc R U P B 2
H77E H 0.532297 0.846529 0.502115 0.059 Uiso 0.364(5) 1 calc R U P B 2
H77F H 0.509370 0.859741 0.435348 0.059 Uiso 0.364(5) 1 calc R U P B 2
C78' C 0.4919(13) 0.7729(6) 0.4823(9) 0.030(3) Uani 0.364(5) 1 d D U P B 2
H78D H 0.426948 0.776169 0.483517 0.046 Uiso 0.364(5) 1 calc R U P B 2
H78E H 0.501134 0.748543 0.466139 0.046 Uiso 0.364(5) 1 calc R U P B 2
H78F H 0.528482 0.774856 0.522008 0.046 Uiso 0.364(5) 1 calc R U P B 2
C79 C 0.637(4) 0.8392(10) 0.2662(15) 0.030(2) Uani 0.208(7) 1 d D U P B 1
C80 C 0.673(2) 0.8714(6) 0.2960(9) 0.036(2) Uani 0.208(7) 1 d D U P B 1
C81 C 0.6870(13) 0.9032(5) 0.2635(7) 0.036(2) Uani 0.208(7) 1 d D U P B 1
H81 H 0.680518 0.927189 0.278733 0.043 Uiso 0.208(7) 1 calc R U P B 1
C82 C 0.7103(12) 0.8990(4) 0.2094(7) 0.036(2) Uani 0.208(7) 1 d D U P B 1
C83 C 0.6919(14) 0.8648(4) 0.1828(8) 0.031(2) Uani 0.208(7) 1 d D U P B 1
H83 H 0.704247 0.861476 0.144743 0.037 Uiso 0.208(7) 1 calc R U P B 1
C84 C 0.656(2) 0.8349(5) 0.2093(10) 0.029(2) Uani 0.208(7) 1 d D U P B 1
C85 C 0.6601(18) 0.8817(8) 0.3575(8) 0.040(3) Uani 0.208(7) 1 d D U P B 1
H85 H 0.625868 0.861533 0.373151 0.048 Uiso 0.208(7) 1 calc R U P B 1
C86 C 0.6037(17) 0.9175(9) 0.3528(14) 0.039(4) Uani 0.208(7) 1 d D U P B 1
H86A H 0.594398 0.924689 0.391703 0.059 Uiso 0.208(7) 1 calc R U P B 1
H86B H 0.636476 0.937184 0.336693 0.059 Uiso 0.208(7) 1 calc R U P B 1
H86C H 0.544159 0.913386 0.326983 0.059 Uiso 0.208(7) 1 calc R U P B 1
C87 C 0.7537(19) 0.8869(11) 0.3979(15) 0.049(5) Uani 0.208(7) 1 d D U P B 1
H87A H 0.744994 0.893465 0.437228 0.074 Uiso 0.208(7) 1 calc R U P B 1
H87B H 0.788478 0.863758 0.399769 0.074 Uiso 0.208(7) 1 calc R U P B 1
H87C H 0.787332 0.906625 0.382664 0.074 Uiso 0.208(7) 1 calc R U P B 1
C88 C 0.7500(12) 0.9313(5) 0.1807(6) 0.046(2) Uani 0.208(7) 1 d D U P B 1
H88 H 0.726142 0.954463 0.195554 0.055 Uiso 0.208(7) 1 calc R U P B 1
C89 C 0.7190(14) 0.9312(6) 0.1155(7) 0.069(4) Uani 0.208(7) 1 d D U P B 1
H89A H 0.652044 0.930104 0.105605 0.103 Uiso 0.208(7) 1 calc R U P B 1
H89B H 0.740195 0.953834 0.099206 0.103 Uiso 0.208(7) 1 calc R U P B 1
H89C H 0.744683 0.909631 0.098984 0.103 Uiso 0.208(7) 1 calc R U P B 1
C90 C 0.8522(13) 0.9329(9) 0.1965(11) 0.075(5) Uani 0.208(7) 1 d D U P B 1
H90A H 0.871647 0.932955 0.239164 0.112 Uiso 0.208(7) 1 calc R U P B 1
H90B H 0.878245 0.911365 0.180257 0.112 Uiso 0.208(7) 1 calc R U P B 1
H90C H 0.873757 0.955568 0.180478 0.112 Uiso 0.208(7) 1 calc R U P B 1
C91 C 0.6262(17) 0.8001(5) 0.1737(11) 0.027(3) Uani 0.208(7) 1 d D U P B 1
H91 H 0.601204 0.782933 0.200257 0.033 Uiso 0.208(7) 1 calc R U P B 1
C92 C 0.548(2) 0.8081(7) 0.1226(14) 0.036(5) Uani 0.208(7) 1 d D U P B 1
H92A H 0.498951 0.821216 0.136846 0.054 Uiso 0.208(7) 1 calc R U P B 1
H92B H 0.570176 0.823487 0.093800 0.054 Uiso 0.208(7) 1 calc R U P B 1
H92C H 0.524005 0.784783 0.104382 0.054 Uiso 0.208(7) 1 calc R U P B 1
C93 C 0.705(2) 0.7797(10) 0.155(2) 0.033(4) Uani 0.208(7) 1 d D U P B 1
H93A H 0.753596 0.775203 0.188850 0.050 Uiso 0.208(7) 1 calc R U P B 1
H93B H 0.682743 0.756098 0.136792 0.050 Uiso 0.208(7) 1 calc R U P B 1
H93C H 0.728914 0.794802 0.126210 0.050 Uiso 0.208(7) 1 calc R U P B 1
C79' C 0.6398(10) 0.8369(2) 0.2646(4) 0.0267(10) Uani 0.792(7) 1 d D U P B 2
C80' C 0.6628(6) 0.87170(17) 0.2912(2) 0.0375(12) Uani 0.792(7) 1 d D U P B 2
C81' C 0.7166(3) 0.89617(12) 0.2645(2) 0.0382(11) Uani 0.792(7) 1 d D U P B 2
H81' H 0.739357 0.918101 0.284729 0.046 Uiso 0.792(7) 1 calc R U P B 2
C82' C 0.7374(3) 0.88935(12) 0.21019(19) 0.0357(9) Uani 0.792(7) 1 d D U P B 2
C83' C 0.7108(3) 0.85567(11) 0.1839(2) 0.0300(10) Uani 0.792(7) 1 d D U P B 2
H83' H 0.724803 0.850417 0.146743 0.036 Uiso 0.792(7) 1 calc R U P B 2
C84' C 0.6639(5) 0.82920(13) 0.2103(3) 0.0269(11) Uani 0.792(7) 1 d D U P B 2
C85' C 0.6400(5) 0.8823(2) 0.3500(2) 0.0442(14) Uani 0.792(7) 1 d D U P B 2
H85' H 0.607607 0.860712 0.363225 0.053 Uiso 0.792(7) 1 calc R U P B 2
C86' C 0.5736(6) 0.9149(2) 0.3443(4) 0.068(2) Uani 0.792(7) 1 d D U P B 2
H86D H 0.560638 0.920967 0.382769 0.101 Uiso 0.792(7) 1 calc R U P B 2
H86E H 0.601133 0.936414 0.328792 0.101 Uiso 0.792(7) 1 calc R U P B 2
H86F H 0.516511 0.908312 0.317563 0.101 Uiso 0.792(7) 1 calc R U P B 2
C87' C 0.7254(5) 0.8892(3) 0.3974(4) 0.069(2) Uani 0.792(7) 1 d D U P B 2
H87D H 0.706763 0.895934 0.434089 0.104 Uiso 0.792(7) 1 calc R U P B 2
H87E H 0.762662 0.866706 0.403345 0.104 Uiso 0.792(7) 1 calc R U P B 2
H87F H 0.761262 0.909404 0.385221 0.104 Uiso 0.792(7) 1 calc R U P B 2
C88' C 0.7859(3) 0.91767(12) 0.1782(2) 0.0450(11) Uani 0.792(7) 1 d D U P B 2
H88' H 0.811237 0.904252 0.147475 0.054 Uiso 0.792(7) 1 calc R U P B 2
C89' C 0.7178(3) 0.94634(14) 0.1478(3) 0.0650(16) Uani 0.792(7) 1 d D U P B 2
H89D H 0.749774 0.964291 0.127507 0.097 Uiso 0.792(7) 1 calc R U P B 2
H89E H 0.669994 0.933990 0.119343 0.097 Uiso 0.792(7) 1 calc R U P B 2
H89F H 0.689880 0.959172 0.176862 0.097 Uiso 0.792(7) 1 calc R U P B 2
C90' C 0.8665(4) 0.9359(2) 0.2201(3) 0.0613(15) Uani 0.792(7) 1 d D U P B 2
H90D H 0.908792 0.916763 0.238863 0.092 Uiso 0.792(7) 1 calc R U P B 2
H90E H 0.898693 0.952654 0.197978 0.092 Uiso 0.792(7) 1 calc R U P B 2
H90F H 0.843254 0.949936 0.250022 0.092 Uiso 0.792(7) 1 calc R U P B 2
C91' C 0.6402(4) 0.79306(14) 0.1776(3) 0.0282(11) Uani 0.792(7) 1 d D U P B 2
H91' H 0.624344 0.774686 0.206033 0.034 Uiso 0.792(7) 1 calc R U P B 2
C92' C 0.5559(5) 0.79781(18) 0.1289(3) 0.0350(14) Uani 0.792(7) 1 d D U P B 2
H92D H 0.541600 0.774279 0.108312 0.053 Uiso 0.792(7) 1 calc R U P B 2
H92E H 0.503694 0.805540 0.145889 0.053 Uiso 0.792(7) 1 calc R U P B 2
H92F H 0.568182 0.816677 0.101302 0.053 Uiso 0.792(7) 1 calc R U P B 2
C93' C 0.7205(7) 0.7770(3) 0.1530(6) 0.0440(17) Uani 0.792(7) 1 d D U P B 2
H93D H 0.701501 0.753847 0.132444 0.066 Uiso 0.792(7) 1 calc R U P B 2
H93E H 0.738945 0.794765 0.125710 0.066 Uiso 0.792(7) 1 calc R U P B 2
H93F H 0.772352 0.772293 0.185187 0.066 Uiso 0.792(7) 1 calc R U P B 2
C1F C 0.0139(17) 0.8832(4) 0.3827(10) 0.083(4) Uani 0.4 1 d D U P G 4
H1FA H 0.032917 0.864168 0.412533 0.125 Uiso 0.4 1 calc R U P G 4
H1FB H -0.052158 0.881221 0.367617 0.125 Uiso 0.4 1 calc R U P G 4
H1FC H 0.046707 0.879658 0.350589 0.125 Uiso 0.4 1 calc R U P G 4
C2F C 0.0349(9) 0.9194(3) 0.4083(6) 0.091(2) Uani 0.4 1 d D U P G 4
H2FA H 0.101457 0.920537 0.424524 0.109 Uiso 0.4 1 calc R U P G 4
H2FB H 0.002916 0.922095 0.441496 0.109 Uiso 0.4 1 calc R U P G 4
C3F C 0.0107(10) 0.9511(3) 0.3694(5) 0.097(2) Uani 0.4 1 d D U P G 4
H3FA H -0.056744 0.951268 0.356626 0.116 Uiso 0.4 1 calc R U P G 4
H3FB H 0.036908 0.946800 0.334156 0.116 Uiso 0.4 1 calc R U P G 4
C4F C 0.0397(13) 0.9893(3) 0.3922(7) 0.106(3) Uani 0.4 1 d D U P G 4
H4FA H 0.011478 0.993821 0.426603 0.127 Uiso 0.4 1 calc R U P G 4
H4FB H 0.106841 0.988669 0.406608 0.127 Uiso 0.4 1 calc R U P G 4
C5F C 0.0188(11) 1.0220(3) 0.3524(6) 0.116(3) Uani 0.4 1 d D U P G 4
H5FA H -0.048695 1.024221 0.341560 0.139 Uiso 0.4 1 calc R U P G 4
H5FB H 0.040951 1.016238 0.316116 0.139 Uiso 0.4 1 calc R U P G 4
C6F C 0.0565(11) 1.0600(3) 0.3734(7) 0.103(4) Uani 0.4 1 d D U P G 4
H6FA H 0.036777 1.078296 0.342504 0.155 Uiso 0.4 1 calc R U P G 4
H6FB H 0.033374 1.067056 0.408394 0.155 Uiso 0.4 1 calc R U P G 4
H6FC H 0.123535 1.059027 0.382804 0.155 Uiso 0.4 1 calc R U P G 4
C1G C -0.0125(15) 0.8856(7) 0.3893(11) 0.090(4) Uani 0.3 1 d D U P H 2
H1GA H -0.063636 0.868168 0.385934 0.135 Uiso 0.3 1 calc R U P H 2
H1GB H -0.024959 0.903347 0.356977 0.135 Uiso 0.3 1 calc R U P H 2
H1GC H 0.043907 0.872039 0.387792 0.135 Uiso 0.3 1 calc R U P H 2
C2G C -0.0017(10) 0.9056(4) 0.4455(7) 0.085(3) Uani 0.3 1 d D U P H 2
H2GA H 0.010273 0.887778 0.478344 0.102 Uiso 0.3 1 calc R U P H 2
H2GB H -0.058770 0.919167 0.447450 0.102 Uiso 0.3 1 calc R U P H 2
C3G C 0.0769(9) 0.9324(4) 0.4506(6) 0.082(2) Uani 0.3 1 d D U P H 2
H3GA H 0.132114 0.918085 0.446746 0.099 Uiso 0.3 1 calc R U P H 2
H3GB H 0.063432 0.949359 0.416663 0.099 Uiso 0.3 1 calc R U P H 2
C4G C 0.1007(8) 0.9553(3) 0.5042(6) 0.068(3) Uani 0.3 1 d D U P H 2
H4GA H 0.046253 0.970480 0.506761 0.082 Uiso 0.3 1 calc R U P H 2
H4GB H 0.110469 0.938290 0.538100 0.082 Uiso 0.3 1 calc R U P H 2
C5G C 0.1804(9) 0.9806(3) 0.5121(6) 0.067(3) Uani 0.3 1 d D U P H 2
H5GA H 0.235831 0.965261 0.513702 0.081 Uiso 0.3 1 calc R U P H 2
H5GB H 0.173809 0.996106 0.476551 0.081 Uiso 0.3 1 calc R U P H 2
C6G C 0.1975(13) 1.0055(4) 0.5630(6) 0.070(3) Uani 0.3 1 d D U P H 2
H6GA H 0.252223 1.020381 0.562158 0.105 Uiso 0.3 1 calc R U P H 2
H6GB H 0.144712 1.021855 0.561661 0.105 Uiso 0.3 1 calc R U P H 2
H6GC H 0.207066 0.990845 0.599010 0.105 Uiso 0.3 1 calc R U P H 2
C1H C 0.1470(17) 0.9969(8) 0.6065(9) 0.082(4) Uani 0.2 1 d D U P I 1
H1HA H 0.180787 0.993182 0.646623 0.123 Uiso 0.2 1 calc R U P I 1
H1HB H 0.118790 1.021521 0.603198 0.123 Uiso 0.2 1 calc R U P I 1
H1HC H 0.099258 0.978055 0.596982 0.123 Uiso 0.2 1 calc R U P I 1
C2H C 0.2113(18) 0.9940(8) 0.5652(8) 0.081(3) Uani 0.2 1 d D U P I 1
H2HA H 0.260168 1.012605 0.577162 0.097 Uiso 0.2 1 calc R U P I 1
H2HB H 0.240751 0.969396 0.570982 0.097 Uiso 0.2 1 calc R U P I 1
C3H C 0.1765(17) 0.9987(5) 0.5016(8) 0.080(3) Uani 0.2 1 d D U P I 1
H3HA H 0.224668 0.989294 0.481629 0.096 Uiso 0.2 1 calc R U P I 1
H3HB H 0.123391 0.981895 0.490841 0.096 Uiso 0.2 1 calc R U P I 1
C4H C 0.1481(17) 1.0347(5) 0.4758(10) 0.093(3) Uani 0.2 1 d D U P I 1
H4HA H 0.206166 1.046977 0.493830 0.111 Uiso 0.2 1 calc R U P I 1
H4HB H 0.107672 1.040034 0.503773 0.111 Uiso 0.2 1 calc R U P I 1
C5H C 0.1146(18) 1.0666(6) 0.4376(13) 0.101(3) Uani 0.2 1 d D U P I 1
H5HA H 0.069685 1.078441 0.457838 0.121 Uiso 0.2 1 calc R U P I 1
H5HB H 0.077453 1.054775 0.402471 0.121 Uiso 0.2 1 calc R U P I 1
C6H C 0.158(3) 1.0990(7) 0.4127(15) 0.072(3) Uani 0.2 1 d D U P I 1
H6HA H 0.110271 1.114114 0.388781 0.108 Uiso 0.2 1 calc R U P I 1
H6HB H 0.192136 1.113985 0.444686 0.108 Uiso 0.2 1 calc R U P I 1
H6HC H 0.200041 1.089902 0.388344 0.108 Uiso 0.2 1 calc R U P I 1
C1I C -0.014(3) 0.8742(11) 0.4361(18) 0.082(4) Uani 0.1 1 d D U P J 3
H1IA H 0.006548 0.849134 0.447931 0.124 Uiso 0.1 1 calc R U P J 3
H1IB H 0.007500 0.891395 0.468344 0.124 Uiso 0.1 1 calc R U P J 3
H1IC H -0.081012 0.874788 0.426021 0.124 Uiso 0.1 1 calc R U P J 3
C2I C 0.024(7) 0.8853(14) 0.385(3) 0.086(3) Uani 0.1 1 d D U P J 3
H2IA H 0.091357 0.883609 0.395256 0.103 Uiso 0.1 1 calc R U P J 3
H2IB H 0.003185 0.867065 0.353096 0.103 Uiso 0.1 1 calc R U P J 3
C3I C 0.000(3) 0.9226(9) 0.3603(18) 0.088(3) Uani 0.1 1 d D U P J 3
H3IA H 0.018750 0.940672 0.392355 0.105 Uiso 0.1 1 calc R U P J 3
H3IB H -0.067603 0.923953 0.348879 0.105 Uiso 0.1 1 calc R U P J 3
C4I C 0.039(3) 0.9352(8) 0.3096(16) 0.090(4) Uani 0.1 1 d D U P J 3
H4IA H 0.006667 0.921271 0.274967 0.108 Uiso 0.1 1 calc R U P J 3
H4IB H 0.103500 0.927340 0.316832 0.108 Uiso 0.1 1 calc R U P J 3
C5I C 0.036(3) 0.9751(8) 0.2929(16) 0.089(6) Uani 0.1 1 d D U P J 3
H5IA H -0.026616 0.984426 0.292199 0.107 Uiso 0.1 1 calc R U P J 3
H5IB H 0.077823 0.988700 0.324052 0.107 Uiso 0.1 1 calc R U P J 3
C6I C 0.061(3) 0.9846(10) 0.2359(16) 0.085(8) Uani 0.1 1 d D U P J 3
H6IA H 0.056861 1.011420 0.229981 0.127 Uiso 0.1 1 calc R U P J 3
H6IB H 0.123946 0.976472 0.236105 0.127 Uiso 0.1 1 calc R U P J 3
H6IC H 0.019097 0.972181 0.204126 0.127 Uiso 0.1 1 calc R U P J 3
C1J C 0.1008(15) 1.0350(6) 0.5628(11) 0.102(5) Uani 0.2 1 d D U P K 5
H1JA H 0.131075 1.053193 0.541900 0.153 Uiso 0.2 1 calc R U P K 5
H1JB H 0.050545 1.023286 0.535435 0.153 Uiso 0.2 1 calc R U P K 5
H1JC H 0.076532 1.047420 0.593856 0.153 Uiso 0.2 1 calc R U P K 5
C2J C 0.1690(13) 1.0060(6) 0.5893(13) 0.084(4) Uani 0.2 1 d D U P K 5
H2JA H 0.193947 0.992665 0.558862 0.101 Uiso 0.2 1 calc R U P K 5
H2JB H 0.220153 1.017001 0.617773 0.101 Uiso 0.2 1 calc R U P K 5
C3J C 0.1127(14) 0.9812(5) 0.6188(8) 0.079(4) Uani 0.2 1 d D U P K 5
H3JA H 0.084207 0.996024 0.646014 0.094 Uiso 0.2 1 calc R U P K 5
H3JB H 0.153529 0.962797 0.642273 0.094 Uiso 0.2 1 calc R U P K 5
C4J C 0.0386(13) 0.9609(6) 0.5774(8) 0.064(4) Uani 0.2 1 d D U P K 5
H4JA H 0.003319 0.979308 0.550592 0.077 Uiso 0.2 1 calc R U P K 5
H4JB H 0.068216 0.944023 0.553439 0.077 Uiso 0.2 1 calc R U P K 5
C5J C -0.0270(11) 0.9391(4) 0.6041(7) 0.049(3) Uani 0.2 1 d D U P K 5
H5JA H 0.008355 0.922763 0.634429 0.059 Uiso 0.2 1 calc R U P K 5
H5JB H -0.062501 0.956353 0.623886 0.059 Uiso 0.2 1 calc R U P K 5
C6J C -0.0916(11) 0.9162(4) 0.5632(7) 0.050(4) Uani 0.2 1 d D U P K 5
H6JA H -0.131827 0.902901 0.584653 0.075 Uiso 0.2 1 calc R U P K 5
H6JB H -0.128524 0.932069 0.533526 0.075 Uiso 0.2 1 calc R U P K 5
H6JC H -0.057495 0.898398 0.544095 0.075 Uiso 0.2 1 calc R U P K 5
C1K C 0.164(3) 1.1076(7) 0.4063(15) 0.072(3) Uani 0.2 1 d D U P L 6
H1KA H 0.158400 1.126514 0.375712 0.108 Uiso 0.2 1 calc R U P L 6
H1KB H 0.145043 1.117785 0.440764 0.108 Uiso 0.2 1 calc R U P L 6
H1KC H 0.228512 1.099652 0.416856 0.108 Uiso 0.2 1 calc R U P L 6
C2K C 0.1075(18) 1.0761(6) 0.3847(12) 0.101(4) Uani 0.2 1 d D U P L 6
H2KA H 0.128202 1.069515 0.348238 0.122 Uiso 0.2 1 calc R U P L 6
H2KB H 0.046204 1.087329 0.371725 0.122 Uiso 0.2 1 calc R U P L 6
C3K C 0.0867(15) 1.0403(6) 0.4077(13) 0.111(3) Uani 0.2 1 d D U P L 6
H3KA H 0.112431 1.038179 0.450012 0.133 Uiso 0.2 1 calc R U P L 6
H3KB H 0.109650 1.019717 0.386620 0.133 Uiso 0.2 1 calc R U P L 6
C4K C -0.0180(15) 1.0414(9) 0.3955(12) 0.119(4) Uani 0.2 1 d D U P L 6
H4KA H -0.035100 1.066281 0.379262 0.142 Uiso 0.2 1 calc R U P L 6
H4KB H -0.038215 1.023724 0.363179 0.142 Uiso 0.2 1 calc R U P L 6
C5K C -0.0764(17) 1.0345(10) 0.4377(12) 0.129(5) Uani 0.2 1 d D U P L 6
H5KA H -0.072999 1.057578 0.460880 0.155 Uiso 0.2 1 calc R U P L 6
H5KB H -0.042992 1.015671 0.464498 0.155 Uiso 0.2 1 calc R U P L 6
C6K C -0.1722(18) 1.0233(9) 0.4291(16) 0.130(8) Uani 0.2 1 d D U P L 6
H6KA H -0.190197 1.021157 0.467166 0.195 Uiso 0.2 1 calc R U P L 6
H6KB H -0.210537 1.041904 0.405364 0.195 Uiso 0.2 1 calc R U P L 6
H6KC H -0.180105 0.999403 0.409034 0.195 Uiso 0.2 1 calc R U P L 6
C1L C 0.023(4) 0.8725(12) 0.406(3) 0.088(5) Uani 0.1 1 d D U P M 7
H1LA H 0.026183 0.850501 0.430574 0.131 Uiso 0.1 1 calc R U P M 7
H1LB H -0.005300 0.866134 0.365533 0.131 Uiso 0.1 1 calc R U P M 7
H1LC H 0.085416 0.881799 0.406793 0.131 Uiso 0.1 1 calc R U P M 7
C2L C -0.031(3) 0.9014(10) 0.4278(19) 0.088(3) Uani 0.1 1 d D U P M 7
H2LA H -0.002724 0.906901 0.468852 0.105 Uiso 0.1 1 calc R U P M 7
H2LB H -0.093201 0.891278 0.427701 0.105 Uiso 0.1 1 calc R U P M 7
C3L C -0.042(2) 0.9369(9) 0.394(2) 0.089(3) Uani 0.1 1 d D U P M 7
H3LA H -0.081566 0.953956 0.411281 0.107 Uiso 0.1 1 calc R U P M 7
H3LB H -0.072186 0.931987 0.353124 0.107 Uiso 0.1 1 calc R U P M 7
C4L C 0.050(3) 0.9551(9) 0.395(2) 0.094(3) Uani 0.1 1 d D U P M 7
H4LA H 0.088524 0.951151 0.434510 0.113 Uiso 0.1 1 calc R U P M 7
H4LB H 0.080120 0.942105 0.366769 0.113 Uiso 0.1 1 calc R U P M 7
C5L C 0.050(4) 0.9953(11) 0.382(3) 0.107(3) Uani 0.1 1 d D U P M 7
H5LA H -0.009812 1.004800 0.388350 0.128 Uiso 0.1 1 calc R U P M 7
H5LB H 0.048492 0.997259 0.339635 0.128 Uiso 0.1 1 calc R U P M 7
C6L C 0.120(3) 1.0224(10) 0.411(2) 0.102(5) Uani 0.1 1 d D U P M 7
H6LA H 0.104056 1.047020 0.394326 0.153 Uiso 0.1 1 calc R U P M 7
H6LB H 0.121106 1.022750 0.452831 0.153 Uiso 0.1 1 calc R U P M 7
H6LC H 0.180007 1.015132 0.403618 0.153 Uiso 0.1 1 calc R U P M 7


_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
K1 O1B' 2.617(19) . ?
K1 O1A 2.674(7) . ?
K1 O1B 2.702(6) . ?
K1 O1A' 2.745(16) . ?
K1 C48 3.173(2) . ?
K1 C49 3.184(3) . ?
K1 C53 3.202(2) . ?
K1 C50 3.290(3) . ?
K1 C52 3.296(3) . ?
K1 C51 3.387(3) . ?
K1 C5B' 3.505(16) . ?
K1 Sb3 3.5421(8) . ?
K2 O1C 2.633(6) . ?
K2 O1C' 2.649(7) . ?
K2 C64' 3.41(5) . ?
K2 Sb3 3.4217(6) . ?
K2 C64 3.43(3) . ?
K2 Sb1 3.4966(6) . ?
K2 C5C' 3.511(7) . ?
K2 C5C 3.522(5) . ?
K2 Sb2 3.5583(8) . ?
K3 O1D 2.606(4) . ?
K3 O1E' 2.638(2) . ?
K3 O1E 2.638(2) . ?
K3 O1D' 2.826(18) . ?
K3 C2D 3.310(4) . ?
K3 Sb1 3.4597(9) . ?
K3 C2E 3.514(7) . ?
K3 Sb2 3.5234(7) . ?
O1A C5A 1.433(10) . ?
O1A C2A 1.440(12) . ?
C2A C3A 1.445(7) . ?
C3A C4A 1.588(9) . ?
C4A C5A 1.427(8) . ?
O1A' C5A' 1.434(13) . ?
O1A' C2A' 1.441(14) . ?
C2A' C3A' 1.485(12) . ?
C3A' C4A' 1.619(13) . ?
C4A' C5A' 1.469(12) . ?
O1B C5B 1.443(6) . ?
O1B C2B 1.445(7) . ?
C2B C3B 1.500(6) . ?
C3B C4B 1.523(6) . ?
C4B C5B 1.495(6) . ?
O1B' C2B' 1.418(13) . ?
O1B' C5B' 1.426(13) . ?
C2B' C3B' 1.490(13) . ?
C3B' C4B' 1.527(13) . ?
C4B' C5B' 1.507(13) . ?
O1C C2C 1.417(7) . ?
O1C C5C 1.438(7) . ?
C2C C3C 1.512(8) . ?
C3C C4C 1.524(7) . ?
C4C C5C 1.507(7) . ?
O1C' C5C' 1.418(9) . ?
O1C' C2C' 1.423(9) . ?
C2C' C3C' 1.567(9) . ?
C3C' C4C' 1.512(10) . ?
C4C' C5C' 1.473(9) . ?
O1D C5D 1.422(5) . ?
O1D C2D 1.438(5) . ?
C2D C3D 1.496(5) . ?
C3D C4D 1.534(7) . ?
C4D C5D 1.515(7) . ?
O1D' C2D' 1.428(13) . ?
O1D' C5D' 1.435(13) . ?
C2D' C3D' 1.504(13) . ?
C3D' C4D' 1.523(14) . ?
C4D' C5D' 1.503(13) . ?
O1E C5E 1.425(7) . ?
O1E C2E 1.433(7) . ?
C2E C3E 1.445(7) . ?
C3E C4E 1.571(8) . ?
C4E C5E 1.512(8) . ?
O1E' C2E' 1.429(12) . ?
O1E' C5E' 1.435(13) . ?
C2E' C3E' 1.483(12) . ?
C3E' C4E' 1.541(13) . ?
C4E' C5E' 1.499(14) . ?
Sb1 C17' 2.188(8) . ?
Sb1 C2 2.197(2) . ?
Sb1 C17 2.208(7) . ?
C2 C3 1.412(4) . ?
C2 C7 1.413(3) . ?
C3 C4 1.398(4) . ?
C3 C8' 1.522(8) . ?
C3 C8 1.553(7) . ?
C4 C5 1.381(4) . ?
C5 C6 1.385(4) . ?
C5 C11 1.526(4) . ?
C6 C7 1.391(3) . ?
C7 C14' 1.521(8) . ?
C7 C14 1.528(10) . ?
C8 C9 1.525(8) . ?
C8 C10 1.552(7) . ?
C11 C13 1.523(5) . ?
C11 C12 1.525(4) . ?
C14 C15 1.533(10) . ?
C14 C16 1.534(10) . ?
C8' C10' 1.522(9) . ?
C8' C9' 1.531(9) . ?
C14' C16' 1.517(9) . ?
C14' C15' 1.528(9) . ?
C17 C18 1.420(7) . ?
C17 C22 1.424(8) . ?
C18 C19 1.402(7) . ?
C18 C23 1.518(7) . ?
C19 C20 1.381(7) . ?
C20 C21 1.388(7) . ?
C20 C26 1.526(7) . ?
C21 C22 1.406(7) . ?
C22 C29 1.517(7) . ?
C23 C24 1.533(8) . ?
C23 C25 1.538(8) . ?
C26 C28 1.490(9) . ?
C26 C27 1.527(9) . ?
C29 C31 1.526(8) . ?
C29 C30 1.538(9) . ?
C17' C22' 1.405(8) . ?
C17' C18' 1.413(8) . ?
C18' C19' 1.399(8) . ?
C18' C23' 1.522(8) . ?
C19' C20' 1.383(8) . ?
C20' C21' 1.388(8) . ?
C20' C26' 1.524(8) . ?
C21' C22' 1.400(8) . ?
C22' C29' 1.512(7) . ?
C23' C24' 1.523(8) . ?
C23' C25' 1.535(9) . ?
C26' C28' 1.503(9) . ?
C26' C27' 1.525(10) . ?
C29' C30' 1.529(9) . ?
C29' C31' 1.531(8) . ?
Sb2 C48 2.196(2) . ?
Sb2 C33 2.210(2) . ?
C33 C38 1.412(3) . ?
C33 C34 1.418(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.529(3) . ?
C35 C36 1.393(4) . ?
C36 C37 1.383(3) . ?
C36 C42 1.519(3) . ?
C37 C38 1.401(3) . ?
C38 C45 1.528(3) . ?
C39 C41 1.521(4) . ?
C39 C40 1.524(4) . ?
C42 C44 1.501(5) . ?
C42 C43 1.505(4) . ?
C45 C46 1.533(4) . ?
C45 C47 1.536(4) . ?
C48 C49 1.416(3) . ?
C48 C53 1.421(3) . ?
C49 C50 1.404(3) . ?
C49 C54 1.528(3) . ?
C50 C51 1.388(3) . ?
C51 C52 1.392(4) . ?
C51 C57 1.521(3) . ?
C52 C53 1.398(3) . ?
C53 C60 1.519(3) . ?
C54 C55 1.532(4) . ?
C54 C56 1.534(4) . ?
C57 C59 1.514(4) . ?
C57 C58 1.515(4) . ?
C60 C62 1.528(3) . ?
C60 C61 1.535(3) . ?
Sb3 C79' 2.195(4) . ?
Sb3 C79 2.203(13) . ?
Sb3 C64' 2.203(11) . ?
Sb3 C64 2.217(7) . ?
C64 C69 1.414(7) . ?
C64 C65 1.418(8) . ?
C65 C66 1.409(7) . ?
C65 C70 1.522(7) . ?
C66 C67 1.381(7) . ?
C67 C68 1.384(7) . ?
C67 C73 1.526(6) . ?
C68 C69 1.404(7) . ?
C69 C76 1.520(7) . ?
C70 C72 1.535(8) . ?
C70 C71 1.536(8) . ?
C73 C74 1.490(7) . ?
C73 C75 1.518(8) . ?
C76 C77 1.525(8) . ?
C76 C78 1.533(8) . ?
C64' C69' 1.413(11) . ?
C64' C65' 1.418(11) . ?
C65' C66' 1.405(11) . ?
C65' C70' 1.524(11) . ?
C66' C67' 1.383(10) . ?
C67' C68' 1.391(10) . ?
C67' C73' 1.531(10) . ?
C68' C69' 1.391(11) . ?
C69' C76' 1.519(11) . ?
C70' C72' 1.528(12) . ?
C70' C71' 1.536(12) . ?
C73' C74' 1.472(11) . ?
C73' C75' 1.505(11) . ?
C76' C77' 1.524(12) . ?
C76' C78' 1.530(12) . ?
C79 C80 1.408(13) . ?
C79 C84 1.420(12) . ?
C80 C81 1.416(13) . ?
C80 C85 1.531(13) . ?
C81 C82 1.381(12) . ?
C82 C83 1.387(12) . ?
C82 C88 1.521(12) . ?
C83 C84 1.403(12) . ?
C84 C91 1.525(12) . ?
C85 C87 1.533(13) . ?
C85 C86 1.534(14) . ?
C88 C90 1.496(13) . ?
C88 C89 1.500(13) . ?
C91 C92 1.522(13) . ?
C91 C93 1.523(13) . ?
C79' C84' 1.411(5) . ?
C79' C80' 1.416(5) . ?
C80' C81' 1.419(6) . ?
C80' C85' 1.524(6) . ?
C81' C82' 1.385(5) . ?
C82' C83' 1.386(5) . ?
C82' C88' 1.530(5) . ?
C83' C84' 1.397(5) . ?
C84' C91' 1.520(5) . ?
C85' C86' 1.528(6) . ?
C85' C87' 1.532(6) . ?
C88' C89' 1.525(6) . ?
C88' C90' 1.538(6) . ?
C91' C92' 1.528(5) . ?
C91' C93' 1.538(6) . ?
C1F C2F 1.450(13) . ?
C2F C3F 1.461(11) . ?
C3F C4F 1.511(12) . ?
C4F C5F 1.500(12) . ?
C5F C6F 1.529(12) . ?
C1G C2G 1.478(13) . ?
C2G C3G 1.507(12) . ?
C3G C4G 1.486(11) . ?
C4G C5G 1.480(11) . ?
C5G C6G 1.472(12) . ?
C1H C2H 1.492(15) . ?
C2H C3H 1.480(14) . ?
C3H C4H 1.461(12) . ?
C4H C5H 1.484(12) . ?
C5H C6H 1.510(14) . ?
C1I C2I 1.479(15) . ?
C2I C3I 1.479(15) . ?
C3I C4I 1.486(15) . ?
C4I C5I 1.494(15) . ?
C5I C6I 1.490(15) . ?
C1J C2J 1.506(14) . ?
C2J C3J 1.486(14) . ?
C3J C4J 1.505(13) . ?
C4J C5J 1.485(13) . ?
C5J C6J 1.470(13) . ?
C1K C2K 1.449(14) . ?
C2K C3K 1.457(14) . ?
C3K C4K 1.529(14) . ?
C4K C5K 1.458(14) . ?
C5K C6K 1.459(14) . ?
C1L C2L 1.477(15) . ?
C2L C3L 1.498(15) . ?
C3L C4L 1.517(15) . ?
C4L C5L 1.486(15) . ?
C5L C6L 1.487(15) . ?

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
O1A K1 O1B 82.9(3) . . ?
O1B' K1 O1A' 79.4(9) . . ?
O1B' K1 C48 131.2(6) . . ?
O1A K1 C48 127.65(19) . . ?
O1B K1 C48 130.99(18) . . ?
O1A' K1 C48 127.1(4) . . ?
O1B' K1 C49 142.0(5) . . ?
O1A K1 C49 102.73(18) . . ?
O1B K1 C49 144.94(15) . . ?
O1A' K1 C49 102.1(4) . . ?
C48 K1 C49 25.74(6) . . ?
O1B' K1 C53 105.5(6) . . ?
O1A K1 C53 130.1(3) . . ?
O1B K1 C53 105.64(17) . . ?
O1A' K1 C53 129.8(6) . . ?
C48 K1 C53 25.75(6) . . ?
C49 K1 C53 44.74(6) . . ?
O1B' K1 C50 122.0(5) . . ?
O1A K1 C50 84.3(2) . . ?
O1B K1 C50 126.44(15) . . ?
O1A' K1 C50 83.8(5) . . ?
C48 K1 C50 44.30(6) . . ?
C49 K1 C50 24.98(6) . . ?
C53 K1 C50 50.66(6) . . ?
O1B' K1 C52 92.1(5) . . ?
O1A K1 C52 107.7(3) . . ?
O1B K1 C52 94.27(15) . . ?
O1A' K1 C52 107.6(7) . . ?
C48 K1 C52 44.31(6) . . ?
C49 K1 C52 50.86(6) . . ?
C53 K1 C52 24.79(6) . . ?
C50 K1 C52 42.29(6) . . ?
O1B' K1 C51 99.5(5) . . ?
O1A K1 C51 86.7(3) . . ?
O1B K1 C51 103.45(14) . . ?
O1A' K1 C51 86.4(6) . . ?
C48 K1 C51 51.44(6) . . ?
C49 K1 C51 43.60(6) . . ?
C53 K1 C51 43.42(6) . . ?
C50 K1 C51 23.93(6) . . ?
C52 K1 C51 24.00(6) . . ?
O1B' K1 C5B' 21.2(4) . . ?
O1A' K1 C5B' 75.6(5) . . ?
C48 K1 C5B' 148.6(3) . . ?
C49 K1 C5B' 163.0(3) . . ?
C53 K1 C5B' 124.2(3) . . ?
C50 K1 C5B' 140.2(3) . . ?
C52 K1 C5B' 113.2(3) . . ?
C51 K1 C5B' 119.6(3) . . ?
O1B' K1 Sb3 99.0(6) . . ?
O1A K1 Sb3 122.3(3) . . ?
O1B K1 Sb3 93.77(16) . . ?
O1A' K1 Sb3 122.4(7) . . ?
C48 K1 Sb3 97.18(4) . . ?
C49 K1 Sb3 110.94(5) . . ?
C53 K1 Sb3 106.34(5) . . ?
C50 K1 Sb3 135.83(5) . . ?
C52 K1 Sb3 129.93(5) . . ?
C51 K1 Sb3 148.15(5) . . ?
C5B' K1 Sb3 83.6(3) . . ?
O1C K2 C64' 89.2(4) . . ?
O1C K2 Sb3 126.54(16) . . ?
O1C' K2 Sb3 125.54(18) . . ?
C64' K2 Sb3 37.7(4) . . ?
O1C' K2 C64 88.1(3) . . ?
Sb3 K2 C64 37.7(2) . . ?
O1C K2 Sb1 81.12(15) . . ?
O1C' K2 Sb1 85.43(17) . . ?
C64' K2 Sb1 162.2(3) . . ?
Sb3 K2 Sb1 146.67(2) . . ?
C64 K2 Sb1 160.20(19) . . ?
O1C' K2 C5C' 21.3(2) . . ?
Sb3 K2 C5C' 104.36(13) . . ?
C64 K2 C5C' 66.9(2) . . ?
Sb1 K2 C5C' 105.54(13) . . ?
O1C K2 C5C 21.39(13) . . ?
C64' K2 C5C 95.8(4) . . ?
Sb3 K2 C5C 128.17(10) . . ?
Sb1 K2 C5C 70.12(9) . . ?
O1C K2 Sb2 135.16(15) . . ?
O1C' K2 Sb2 126.00(17) . . ?
C64' K2 Sb2 114.1(4) . . ?
Sb3 K2 Sb2 86.662(14) . . ?
C64 K2 Sb2 115.7(2) . . ?
Sb1 K2 Sb2 82.928(13) . . ?
C5C' K2 Sb2 134.35(13) . . ?
C5C K2 Sb2 144.76(9) . . ?
O1D K3 O1E 113.41(10) . . ?
O1E' K3 O1D' 106.0(4) . . ?
O1D K3 C2D 24.66(10) . . ?
O1E K3 C2D 137.85(10) . . ?
O1D K3 Sb1 109.64(12) . . ?
O1E' K3 Sb1 118.31(6) . . ?
O1E K3 Sb1 118.31(6) . . ?
O1D' K3 Sb1 113.8(5) . . ?
C2D K3 Sb1 93.63(8) . . ?
O1D K3 C2E 125.97(16) . . ?
O1E K3 C2E 21.46(13) . . ?
C2D K3 C2E 149.56(16) . . ?
Sb1 K3 C2E 96.85(12) . . ?
O1D K3 Sb2 116.08(10) . . ?
O1E' K3 Sb2 112.42(6) . . ?
O1E K3 Sb2 112.42(6) . . ?
O1D' K3 Sb2 121.8(4) . . ?
C2D K3 Sb2 96.68(7) . . ?
Sb1 K3 Sb2 83.973(16) . . ?
C2E K3 Sb2 112.76(13) . . ?
C5A O1A C2A 109.1(6) . . ?
C5A O1A K1 125.2(6) . . ?
C2A O1A K1 122.8(7) . . ?
O1A C2A C3A 106.8(6) . . ?
C2A C3A C4A 105.0(6) . . ?
C5A C4A C3A 100.9(6) . . ?
C4A C5A O1A 108.5(6) . . ?
C5A' O1A' C2A' 106.0(12) . . ?
C5A' O1A' K1 121.0(10) . . ?
C2A' O1A' K1 132.4(11) . . ?
O1A' C2A' C3A' 106.6(10) . . ?
C2A' C3A' C4A' 102.3(10) . . ?
C5A' C4A' C3A' 94.2(10) . . ?
O1A' C5A' C4A' 106.9(12) . . ?
C5B O1B C2B 108.6(4) . . ?
C5B O1B K1 123.3(4) . . ?
C2B O1B K1 127.5(4) . . ?
O1B C2B C3B 106.8(5) . . ?
C2B C3B C4B 102.7(4) . . ?
C5B C4B C3B 101.7(4) . . ?
O1B C5B C4B 104.5(4) . . ?
C2B' O1B' C5B' 109.9(13) . . ?
C2B' O1B' K1 132.0(14) . . ?
C5B' O1B' K1 117.1(12) . . ?
O1B' C2B' C3B' 107.7(12) . . ?
C2B' C3B' C4B' 103.6(11) . . ?
C5B' C4B' C3B' 102.5(10) . . ?
O1B' C5B' C4B' 107.2(11) . . ?
O1B' C5B' K1 41.6(9) . . ?
C4B' C5B' K1 148.8(10) . . ?
C2C O1C C5C 104.6(5) . . ?
C2C O1C K2 136.4(4) . . ?
C5C O1C K2 116.7(4) . . ?
O1C C2C C3C 106.9(5) . . ?
C2C C3C C4C 103.8(5) . . ?
C5C C4C C3C 103.8(4) . . ?
O1C C5C C4C 103.9(5) . . ?
O1C C5C K2 41.9(3) . . ?
C4C C5C K2 138.8(3) . . ?
C5C' O1C' C2C' 106.8(6) . . ?
C5C' O1C' K2 116.1(5) . . ?
C2C' O1C' K2 135.3(5) . . ?
O1C' C2C' C3C' 103.7(6) . . ?
C4C' C3C' C2C' 105.0(6) . . ?
C5C' C4C' C3C' 103.8(6) . . ?
O1C' C5C' C4C' 106.8(6) . . ?
O1C' C5C' K2 42.7(4) . . ?
C4C' C5C' K2 127.4(5) . . ?
C5D O1D C2D 109.7(4) . . ?
C5D O1D K3 142.7(3) . . ?
C2D O1D K3 106.2(2) . . ?
O1D C2D C3D 106.4(4) . . ?
O1D C2D K3 49.1(2) . . ?
C3D C2D K3 155.4(3) . . ?
C2D C3D C4D 100.2(4) . . ?
C5D C4D C3D 101.8(4) . . ?
O1D C5D C4D 105.1(4) . . ?
C2D' O1D' C5D' 109.6(12) . . ?
C2D' O1D' K3 128.1(11) . . ?
C5D' O1D' K3 119.6(11) . . ?
O1D' C2D' C3D' 106.7(12) . . ?
C2D' C3D' C4D' 103.8(12) . . ?
C5D' C4D' C3D' 101.6(12) . . ?
O1D' C5D' C4D' 104.8(12) . . ?
C5E O1E C2E 109.7(5) . . ?
C5E O1E K3 124.1(6) . . ?
C2E O1E K3 116.2(3) . . ?
O1E C2E C3E 105.4(5) . . ?
O1E C2E K3 42.4(2) . . ?
C3E C2E K3 128.3(5) . . ?
C2E C3E C4E 103.5(5) . . ?
C5E C4E C3E 98.2(7) . . ?
O1E C5E C4E 107.2(5) . . ?
C2E' O1E' C5E' 106.1(11) . . ?
C2E' O1E' K3 126.5(7) . . ?
C5E' O1E' K3 124.4(16) . . ?
O1E' C2E' C3E' 111.7(10) . . ?
C2E' C3E' C4E' 100.6(10) . . ?
C5E' C4E' C3E' 102.9(14) . . ?
O1E' C5E' C4E' 106.3(13) . . ?
C17' Sb1 C2 95.7(3) . . ?
C2 Sb1 C17 95.2(3) . . ?
C17' Sb1 K3 84.5(3) . . ?
C2 Sb1 K3 135.20(7) . . ?
C17 Sb1 K3 77.9(3) . . ?
C17' Sb1 K2 118.7(2) . . ?
C2 Sb1 K2 120.47(7) . . ?
C17 Sb1 K2 126.4(2) . . ?
K3 Sb1 K2 97.464(16) . . ?
C3 C2 C7 117.7(2) . . ?
C3 C2 Sb1 120.87(17) . . ?
C7 C2 Sb1 121.38(18) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 C8' 117.4(5) . . ?
C2 C3 C8' 121.4(5) . . ?
C4 C3 C8 115.8(4) . . ?
C2 C3 C8 123.8(4) . . ?
C5 C4 C3 122.6(3) . . ?
C4 C5 C6 117.2(2) . . ?
C4 C5 C11 122.0(3) . . ?
C6 C5 C11 120.7(3) . . ?
C5 C6 C7 122.6(3) . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 C14' 117.2(5) . . ?
C2 C7 C14' 122.3(5) . . ?
C6 C7 C14 116.5(6) . . ?
C2 C7 C14 122.9(6) . . ?
C9 C8 C10 110.0(6) . . ?
C9 C8 C3 111.3(5) . . ?
C10 C8 C3 114.2(5) . . ?
C13 C11 C12 111.5(3) . . ?
C13 C11 C5 113.1(3) . . ?
C12 C11 C5 109.4(3) . . ?
C7 C14 C15 113.9(9) . . ?
C7 C14 C16 113.0(8) . . ?
C15 C14 C16 109.7(8) . . ?
C3 C8' C10' 107.6(6) . . ?
C3 C8' C9' 115.7(6) . . ?
C10' C8' C9' 111.5(7) . . ?
C16' C14' C7 111.9(6) . . ?
C16' C14' C15' 111.6(7) . . ?
C7 C14' C15' 110.2(7) . . ?
C18 C17 C22 117.8(6) . . ?
C18 C17 Sb1 120.3(5) . . ?
C22 C17 Sb1 121.8(5) . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 C23 117.3(5) . . ?
C17 C18 C23 123.1(6) . . ?
C20 C19 C18 122.7(5) . . ?
C19 C20 C21 118.1(5) . . ?
C19 C20 C26 120.5(5) . . ?
C21 C20 C26 121.4(5) . . ?
C20 C21 C22 121.7(5) . . ?
C21 C22 C17 120.0(5) . . ?
C21 C22 C29 118.6(5) . . ?
C17 C22 C29 121.4(5) . . ?
C18 C23 C24 111.8(5) . . ?
C18 C23 C25 111.2(5) . . ?
C24 C23 C25 110.3(6) . . ?
C28 C26 C20 112.2(6) . . ?
C28 C26 C27 110.7(7) . . ?
C20 C26 C27 110.5(6) . . ?
C22 C29 C31 114.3(5) . . ?
C22 C29 C30 111.8(6) . . ?
C31 C29 C30 109.0(7) . . ?
C22' C17' C18' 118.8(6) . . ?
C22' C17' Sb1 120.8(5) . . ?
C18' C17' Sb1 120.4(5) . . ?
C19' C18' C17' 119.7(6) . . ?
C19' C18' C23' 116.8(6) . . ?
C17' C18' C23' 123.5(6) . . ?
C20' C19' C18' 122.1(6) . . ?
C19' C20' C21' 117.6(5) . . ?
C19' C20' C26' 121.9(6) . . ?
C21' C20' C26' 120.5(6) . . ?
C20' C21' C22' 122.6(6) . . ?
C21' C22' C17' 119.2(6) . . ?
C21' C22' C29' 118.5(6) . . ?
C17' C22' C29' 122.3(6) . . ?
C18' C23' C24' 112.5(6) . . ?
C18' C23' C25' 112.1(6) . . ?
C24' C23' C25' 111.1(7) . . ?
C28' C26' C20' 111.7(7) . . ?
C28' C26' C27' 110.2(8) . . ?
C20' C26' C27' 111.2(8) . . ?
C22' C29' C30' 110.4(6) . . ?
C22' C29' C31' 115.1(6) . . ?
C30' C29' C31' 111.4(7) . . ?
C48 Sb2 C33 94.27(9) . . ?
C48 Sb2 K3 128.18(6) . . ?
C33 Sb2 K3 78.47(7) . . ?
C48 Sb2 K2 128.81(6) . . ?
C33 Sb2 K2 123.32(6) . . ?
K3 Sb2 K2 95.177(16) . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 Sb2 121.33(17) . . ?
C34 C33 Sb2 120.59(17) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 C39 118.2(2) . . ?
C33 C34 C39 121.7(2) . . ?
C34 C35 C36 122.4(2) . . ?
C37 C36 C35 117.2(2) . . ?
C37 C36 C42 121.8(2) . . ?
C35 C36 C42 120.9(2) . . ?
C36 C37 C38 122.7(2) . . ?
C37 C38 C33 119.5(2) . . ?
C37 C38 C45 116.6(2) . . ?
C33 C38 C45 123.9(2) . . ?
C41 C39 C40 110.6(2) . . ?
C41 C39 C34 110.7(2) . . ?
C40 C39 C34 114.3(2) . . ?
C44 C42 C43 111.0(3) . . ?
C44 C42 C36 110.5(3) . . ?
C43 C42 C36 112.9(2) . . ?
C38 C45 C46 111.7(2) . . ?
C38 C45 C47 112.4(2) . . ?
C46 C45 C47 109.8(2) . . ?
C49 C48 C53 117.9(2) . . ?
C49 C48 Sb2 121.07(16) . . ?
C53 C48 Sb2 121.03(17) . . ?
C49 C48 K1 77.58(14) . . ?
C53 C48 K1 78.28(14) . . ?
Sb2 C48 K1 114.76(9) . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 C54 116.8(2) . . ?
C48 C49 C54 123.5(2) . . ?
C50 C49 K1 81.72(15) . . ?
C48 C49 K1 76.67(14) . . ?
C54 C49 K1 110.76(15) . . ?
C51 C50 C49 122.5(2) . . ?
C51 C50 K1 81.94(16) . . ?
C49 C50 K1 73.30(14) . . ?
C50 C51 C52 117.4(2) . . ?
C50 C51 C57 121.1(2) . . ?
C52 C51 C57 121.4(2) . . ?
C50 C51 K1 74.12(15) . . ?
C52 C51 K1 74.35(15) . . ?
C57 C51 K1 123.28(18) . . ?
C51 C52 C53 122.3(2) . . ?
C51 C52 K1 81.65(16) . . ?
C53 C52 K1 73.85(14) . . ?
C52 C53 C48 120.1(2) . . ?
C52 C53 C60 119.0(2) . . ?
C48 C53 C60 121.0(2) . . ?
C52 C53 K1 81.36(15) . . ?
C48 C53 K1 75.96(14) . . ?
C60 C53 K1 111.61(15) . . ?
C49 C54 C55 110.7(2) . . ?
C49 C54 C56 112.9(2) . . ?
C55 C54 C56 110.4(2) . . ?
C59 C57 C58 110.7(3) . . ?
C59 C57 C51 112.1(2) . . ?
C58 C57 C51 110.5(3) . . ?
C53 C60 C62 110.7(2) . . ?
C53 C60 C61 114.6(2) . . ?
C62 C60 C61 109.3(2) . . ?
C79' Sb3 C64' 96.7(12) . . ?
C79 Sb3 C64 94.1(17) . . ?
C79' Sb3 K2 140.8(4) . . ?
C79 Sb3 K2 143.2(17) . . ?
C64' Sb3 K2 70.8(15) . . ?
C64 Sb3 K2 71.5(8) . . ?
C79' Sb3 K1 104.3(5) . . ?
C79 Sb3 K1 102.5(19) . . ?
C64' Sb3 K1 132.3(6) . . ?
C64 Sb3 K1 135.5(3) . . ?
K2 Sb3 K1 111.479(15) . . ?
C69 C64 C65 117.2(6) . . ?
C69 C64 Sb3 122.3(5) . . ?
C65 C64 Sb3 120.5(5) . . ?
C69 C64 K2 99.2(13) . . ?
C65 C64 K2 99.4(14) . . ?
Sb3 C64 K2 70.8(6) . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 C70 116.7(6) . . ?
C64 C65 C70 123.4(6) . . ?
C67 C66 C65 122.4(6) . . ?
C66 C67 C68 117.4(5) . . ?
C66 C67 C73 123.3(6) . . ?
C68 C67 C73 119.3(6) . . ?
C67 C68 C69 122.3(6) . . ?
C68 C69 C64 120.2(6) . . ?
C68 C69 C76 117.9(6) . . ?
C64 C69 C76 121.8(6) . . ?
C65 C70 C72 112.5(7) . . ?
C65 C70 C71 110.9(7) . . ?
C72 C70 C71 110.3(7) . . ?
C74 C73 C75 111.1(6) . . ?
C74 C73 C67 111.8(5) . . ?
C75 C73 C67 112.6(5) . . ?
C69 C76 C77 111.7(7) . . ?
C69 C76 C78 111.7(7) . . ?
C77 C76 C78 109.9(9) . . ?
C69' C64' C65' 119.4(11) . . ?
C69' C64' Sb3 119.4(10) . . ?
C65' C64' Sb3 119.8(10) . . ?
C69' C64' K2 103(2) . . ?
C65' C64' K2 106(2) . . ?
Sb3 C64' K2 71.6(11) . . ?
C66' C65' C64' 118.4(10) . . ?
C66' C65' C70' 118.1(10) . . ?
C64' C65' C70' 123.4(11) . . ?
C67' C66' C65' 123.1(10) . . ?
C66' C67' C68' 117.0(9) . . ?
C66' C67' C73' 123.5(9) . . ?
C68' C67' C73' 119.4(9) . . ?
C67' C68' C69' 123.1(10) . . ?
C68' C69' C64' 119.0(11) . . ?
C68' C69' C76' 117.7(10) . . ?
C64' C69' C76' 123.3(11) . . ?
C65' C70' C72' 113.3(12) . . ?
C65' C70' C71' 111.6(12) . . ?
C72' C70' C71' 111.3(12) . . ?
C74' C73' C75' 112.5(9) . . ?
C74' C73' C67' 112.6(8) . . ?
C75' C73' C67' 112.3(8) . . ?
C69' C76' C77' 113.6(12) . . ?
C69' C76' C78' 111.6(12) . . ?
C77' C76' C78' 110.6(14) . . ?
C80 C79 C84 115.1(12) . . ?
C80 C79 Sb3 123.5(11) . . ?
C84 C79 Sb3 121.4(11) . . ?
C79 C80 C81 119.3(18) . . ?
C79 C80 C85 123.9(15) . . ?
C81 C80 C85 111.3(14) . . ?
C82 C81 C80 119.4(13) . . ?
C81 C82 C83 116.3(11) . . ?
C81 C82 C88 120.6(11) . . ?
C83 C82 C88 123.2(12) . . ?
C82 C83 C84 123.4(13) . . ?
C83 C84 C79 119.5(13) . . ?
C83 C84 C91 119.5(13) . . ?
C79 C84 C91 120.5(13) . . ?
C80 C85 C87 109.8(17) . . ?
C80 C85 C86 107.9(15) . . ?
C87 C85 C86 111.2(16) . . ?
C90 C88 C89 110.2(16) . . ?
C90 C88 C82 112.8(15) . . ?
C89 C88 C82 112.2(11) . . ?
C92 C91 C93 112.3(17) . . ?
C92 C91 C84 111.5(15) . . ?
C93 C91 C84 113.6(16) . . ?
C84' C79' C80' 119.1(4) . . ?
C84' C79' Sb3 120.7(3) . . ?
C80' C79' Sb3 120.0(4) . . ?
C79' C80' C81' 118.1(5) . . ?
C79' C80' C85' 122.8(4) . . ?
C81' C80' C85' 118.8(4) . . ?
C82' C81' C80' 122.6(4) . . ?
C81' C82' C83' 117.7(3) . . ?
C81' C82' C88' 122.6(4) . . ?
C83' C82' C88' 119.6(4) . . ?
C82' C83' C84' 122.1(4) . . ?
C83' C84' C79' 119.9(4) . . ?
C83' C84' C91' 117.1(4) . . ?
C79' C84' C91' 123.1(4) . . ?
C80' C85' C86' 111.8(5) . . ?
C80' C85' C87' 113.0(5) . . ?
C86' C85' C87' 111.6(5) . . ?
C89' C88' C82' 110.3(4) . . ?
C89' C88' C90' 111.6(5) . . ?
C82' C88' C90' 111.3(4) . . ?
C84' C91' C92' 110.6(4) . . ?
C84' C91' C93' 113.0(5) . . ?
C92' C91' C93' 110.6(5) . . ?
C1F C2F C3F 116.5(13) . . ?
C2F C3F C4F 118.6(11) . . ?
C5F C4F C3F 119.5(12) . . ?
C4F C5F C6F 119.5(11) . . ?
C1G C2G C3G 109.3(14) . . ?
C4G C3G C2G 118.5(12) . . ?
C5G C4G C3G 120.1(11) . . ?
C6G C5G C4G 119.0(12) . . ?
C3H C2H C1H 119.8(19) . . ?
C4H C3H C2H 122.0(18) . . ?
C3H C4H C5H 168(2) . . ?
C4H C5H C6H 136(2) . . ?
C3I C2I C1I 117(2) . . ?
C2I C3I C4I 119(2) . . ?
C3I C4I C5I 121(2) . . ?
C6I C5I C4I 117(2) . . ?
C3J C2J C1J 102.4(15) . . ?
C2J C3J C4J 114.0(15) . . ?
C5J C4J C3J 116.8(14) . . ?
C6J C5J C4J 115.4(13) . . ?
C1K C2K C3K 136(2) . . ?
C2K C3K C4K 101.1(16) . . ?
C5K C4K C3K 126(2) . . ?
C4K C5K C6K 131(2) . . ?
C1L C2L C3L 116(2) . . ?
C2L C3L C4L 111(2) . . ?
C5L C4L C3L 117(2) . . ?
C4L C5L C6L 125(3) . . ?

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
C5A O1A C2A C3A 0.2(12) . . . . ?
K1 O1A C2A C3A 161.7(7) . . . . ?
O1A C2A C3A C4A 17.9(11) . . . . ?
C2A C3A C4A C5A -29.4(11) . . . . ?
C3A C4A C5A O1A 29.9(11) . . . . ?
C2A O1A C5A C4A -20.8(12) . . . . ?
K1 O1A C5A C4A 178.3(7) . . . . ?
C5A' O1A' C2A' C3A' -5(3) . . . . ?
K1 O1A' C2A' C3A' -176(2) . . . . ?
O1A' C2A' C3A' C4A' -24(3) . . . . ?
C2A' C3A' C4A' C5A' 42.2(18) . . . . ?
C2A' O1A' C5A' C4A' 36(3) . . . . ?
K1 O1A' C5A' C4A' -151.4(16) . . . . ?
C3A' C4A' C5A' O1A' -47(2) . . . . ?
C5B O1B C2B C3B 1.4(9) . . . . ?
K1 O1B C2B C3B 172.3(5) . . . . ?
O1B C2B C3B C4B 22.4(8) . . . . ?
C2B C3B C4B C5B -36.7(6) . . . . ?
C2B O1B C5B C4B -25.3(8) . . . . ?
K1 O1B C5B C4B 163.4(5) . . . . ?
C3B C4B C5B O1B 38.3(6) . . . . ?
C5B' O1B' C2B' C3B' 8(3) . . . . ?
K1 O1B' C2B' C3B' -159.9(19) . . . . ?
O1B' C2B' C3B' C4B' -24(3) . . . . ?
C2B' C3B' C4B' C5B' 30(2) . . . . ?
C2B' O1B' C5B' C4B' 11(3) . . . . ?
K1 O1B' C5B' C4B' -178.3(15) . . . . ?
C2B' O1B' C5B' K1 -170(4) . . . . ?
C3B' C4B' C5B' O1B' -26(2) . . . . ?
C3B' C4B' C5B' K1 -28(3) . . . . ?
C5C O1C C2C C3C -35.7(8) . . . . ?
K2 O1C C2C C3C 163.1(6) . . . . ?
O1C C2C C3C C4C 14.8(8) . . . . ?
C2C C3C C4C C5C 10.5(6) . . . . ?
C2C O1C C5C C4C 42.2(7) . . . . ?
K2 O1C C5C C4C -152.2(4) . . . . ?
C2C O1C C5C K2 -165.6(8) . . . . ?
C3C C4C C5C O1C -31.9(6) . . . . ?
C3C C4C C5C K2 -60.1(7) . . . . ?
C5C' O1C' C2C' C3C' -32.2(8) . . . . ?
K2 O1C' C2C' C3C' 131.3(7) . . . . ?
O1C' C2C' C3C' C4C' 13.7(9) . . . . ?
C2C' C3C' C4C' C5C' 8.6(9) . . . . ?
C2C' O1C' C5C' C4C' 39.5(9) . . . . ?
K2 O1C' C5C' C4C' -127.6(5) . . . . ?
C2C' O1C' C5C' K2 167.1(8) . . . . ?
C3C' C4C' C5C' O1C' -28.7(9) . . . . ?
C3C' C4C' C5C' K2 -71.3(8) . . . . ?
C5D O1D C2D C3D 13.9(6) . . . . ?
K3 O1D C2D C3D -176.5(3) . . . . ?
C5D O1D C2D K3 -169.7(6) . . . . ?
O1D C2D C3D C4D -33.6(5) . . . . ?
K3 C2D C3D C4D -40.1(9) . . . . ?
C2D C3D C4D C5D 40.1(5) . . . . ?
C2D O1D C5D C4D 12.6(7) . . . . ?
K3 O1D C5D C4D -150.8(5) . . . . ?
C3D C4D C5D O1D -33.2(6) . . . . ?
C5D' O1D' C2D' C3D' -4(3) . . . . ?
K3 O1D' C2D' C3D' 157(2) . . . . ?
O1D' C2D' C3D' C4D' -19(3) . . . . ?
C2D' C3D' C4D' C5D' 33(3) . . . . ?
C2D' O1D' C5D' C4D' 25(3) . . . . ?
K3 O1D' C5D' C4D' -137.6(15) . . . . ?
C3D' C4D' C5D' O1D' -36(2) . . . . ?
C5E O1E C2E C3E 16.4(12) . . . . ?
K3 O1E C2E C3E -130.7(5) . . . . ?
C5E O1E C2E K3 147.1(11) . . . . ?
O1E C2E C3E C4E -35.0(7) . . . . ?
K3 C2E C3E C4E -75.6(7) . . . . ?
C2E C3E C4E C5E 39.1(11) . . . . ?
C2E O1E C5E C4E 10.1(17) . . . . ?
K3 O1E C5E C4E 154.1(7) . . . . ?
C3E C4E C5E O1E -29.5(15) . . . . ?
C5E' O1E' C2E' C3E' 3(3) . . . . ?
K3 O1E' C2E' C3E' -157.9(10) . . . . ?
O1E' C2E' C3E' C4E' 18(2) . . . . ?
C2E' C3E' C4E' C5E' -31(3) . . . . ?
C2E' O1E' C5E' C4E' -24(4) . . . . ?
K3 O1E' C5E' C4E' 137.3(19) . . . . ?
C3E' C4E' C5E' O1E' 35(4) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
Sb1 C2 C3 C4 178.2(2) . . . . ?
C7 C2 C3 C8' -165.9(5) . . . . ?
Sb1 C2 C3 C8' 11.5(5) . . . . ?
C7 C2 C3 C8 172.7(4) . . . . ?
Sb1 C2 C3 C8 -9.9(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C8' C3 C4 C5 166.5(5) . . . . ?
C8 C3 C4 C5 -173.3(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C11 -175.6(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C11 C5 C6 C7 175.9(3) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C5 C6 C7 C14' -172.3(6) . . . . ?
C5 C6 C7 C14 172.7(6) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
Sb1 C2 C7 C6 -178.1(2) . . . . ?
C3 C2 C7 C14' 171.7(6) . . . . ?
Sb1 C2 C7 C14' -5.7(6) . . . . ?
C3 C2 C7 C14 -172.4(7) . . . . ?
Sb1 C2 C7 C14 10.2(7) . . . . ?
C4 C3 C8 C9 -58.0(6) . . . . ?
C2 C3 C8 C9 129.8(5) . . . . ?
C4 C3 C8 C10 67.2(6) . . . . ?
C2 C3 C8 C10 -104.9(6) . . . . ?
C4 C5 C11 C13 -39.5(4) . . . . ?
C6 C5 C11 C13 144.5(3) . . . . ?
C4 C5 C11 C12 85.5(4) . . . . ?
C6 C5 C11 C12 -90.5(4) . . . . ?
C6 C7 C14 C15 -62.0(11) . . . . ?
C2 C7 C14 C15 110.0(11) . . . . ?
C6 C7 C14 C16 64.1(10) . . . . ?
C2 C7 C14 C16 -123.9(9) . . . . ?
C4 C3 C8' C10' 63.6(7) . . . . ?
C2 C3 C8' C10' -129.3(6) . . . . ?
C4 C3 C8' C9' -61.8(9) . . . . ?
C2 C3 C8' C9' 105.3(8) . . . . ?
C6 C7 C14' C16' 63.6(8) . . . . ?
C2 C7 C14' C16' -109.0(8) . . . . ?
C6 C7 C14' C15' -61.3(8) . . . . ?
C2 C7 C14' C15' 126.1(7) . . . . ?
C22 C17 C18 C19 3.7(12) . . . . ?
Sb1 C17 C18 C19 -176.1(6) . . . . ?
C22 C17 C18 C23 -177.4(7) . . . . ?
Sb1 C17 C18 C23 2.8(11) . . . . ?
C17 C18 C19 C20 -1.5(11) . . . . ?
C23 C18 C19 C20 179.6(6) . . . . ?
C18 C19 C20 C21 -1.9(10) . . . . ?
C18 C19 C20 C26 179.5(6) . . . . ?
C19 C20 C21 C22 3.0(10) . . . . ?
C26 C20 C21 C22 -178.4(6) . . . . ?
C20 C21 C22 C17 -0.7(11) . . . . ?
C20 C21 C22 C29 178.5(6) . . . . ?
C18 C17 C22 C21 -2.7(12) . . . . ?
Sb1 C17 C22 C21 177.2(6) . . . . ?
C18 C17 C22 C29 178.2(7) . . . . ?
Sb1 C17 C22 C29 -2.0(11) . . . . ?
C19 C18 C23 C24 -58.4(8) . . . . ?
C17 C18 C23 C24 122.6(8) . . . . ?
C19 C18 C23 C25 65.3(8) . . . . ?
C17 C18 C23 C25 -113.6(8) . . . . ?
C19 C20 C26 C28 -128.0(7) . . . . ?
C21 C20 C26 C28 53.4(9) . . . . ?
C19 C20 C26 C27 107.9(9) . . . . ?
C21 C20 C26 C27 -70.7(10) . . . . ?
C21 C22 C29 C31 -38.7(8) . . . . ?
C17 C22 C29 C31 140.5(8) . . . . ?
C21 C22 C29 C30 85.8(8) . . . . ?
C17 C22 C29 C30 -95.1(9) . . . . ?
C22' C17' C18' C19' 0.3(14) . . . . ?
Sb1 C17' C18' C19' -176.7(7) . . . . ?
C22' C17' C18' C23' -179.4(8) . . . . ?
Sb1 C17' C18' C23' 3.6(12) . . . . ?
C17' C18' C19' C20' -0.5(12) . . . . ?
C23' C18' C19' C20' 179.2(7) . . . . ?
C18' C19' C20' C21' 0.5(11) . . . . ?
C18' C19' C20' C26' -179.7(7) . . . . ?
C19' C20' C21' C22' -0.2(10) . . . . ?
C26' C20' C21' C22' 180.0(7) . . . . ?
C20' C21' C22' C17' 0.0(11) . . . . ?
C20' C21' C22' C29' -179.8(6) . . . . ?
C18' C17' C22' C21' -0.1(13) . . . . ?
Sb1 C17' C22' C21' 176.9(7) . . . . ?
C18' C17' C22' C29' 179.8(8) . . . . ?
Sb1 C17' C22' C29' -3.2(12) . . . . ?
C19' C18' C23' C24' -61.4(9) . . . . ?
C17' C18' C23' C24' 118.3(9) . . . . ?
C19' C18' C23' C25' 64.8(9) . . . . ?
C17' C18' C23' C25' -115.5(9) . . . . ?
C19' C20' C26' C28' -61.6(11) . . . . ?
C21' C20' C26' C28' 118.2(9) . . . . ?
C19' C20' C26' C27' 61.9(10) . . . . ?
C21' C20' C26' C27' -118.3(9) . . . . ?
C21' C22' C29' C30' 89.7(8) . . . . ?
C17' C22' C29' C30' -90.1(10) . . . . ?
C21' C22' C29' C31' -37.4(9) . . . . ?
C17' C22' C29' C31' 142.8(8) . . . . ?
C38 C33 C34 C35 -0.9(4) . . . . ?
Sb2 C33 C34 C35 176.50(19) . . . . ?
C38 C33 C34 C39 179.9(2) . . . . ?
Sb2 C33 C34 C39 -2.7(3) . . . . ?
C33 C34 C35 C36 -1.7(4) . . . . ?
C39 C34 C35 C36 177.5(3) . . . . ?
C34 C35 C36 C37 2.9(4) . . . . ?
C34 C35 C36 C42 -174.2(3) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C42 C36 C37 C38 175.6(3) . . . . ?
C36 C37 C38 C33 -1.1(4) . . . . ?
C36 C37 C38 C45 179.5(3) . . . . ?
C34 C33 C38 C37 2.3(4) . . . . ?
Sb2 C33 C38 C37 -175.1(2) . . . . ?
C34 C33 C38 C45 -178.4(2) . . . . ?
Sb2 C33 C38 C45 4.2(4) . . . . ?
C35 C34 C39 C41 94.8(3) . . . . ?
C33 C34 C39 C41 -86.0(3) . . . . ?
C35 C34 C39 C40 -31.0(3) . . . . ?
C33 C34 C39 C40 148.3(3) . . . . ?
C37 C36 C42 C44 -116.4(4) . . . . ?
C35 C36 C42 C44 60.6(4) . . . . ?
C37 C36 C42 C43 118.6(3) . . . . ?
C35 C36 C42 C43 -64.4(4) . . . . ?
C37 C38 C45 C46 -59.3(3) . . . . ?
C33 C38 C45 C46 121.3(3) . . . . ?
C37 C38 C45 C47 64.6(3) . . . . ?
C33 C38 C45 C47 -114.8(3) . . . . ?
C53 C48 C49 C50 2.8(4) . . . . ?
Sb2 C48 C49 C50 -176.21(19) . . . . ?
K1 C48 C49 C50 72.2(2) . . . . ?
C53 C48 C49 C54 -175.7(2) . . . . ?
Sb2 C48 C49 C54 5.3(3) . . . . ?
K1 C48 C49 C54 -106.3(2) . . . . ?
C53 C48 C49 K1 -69.4(2) . . . . ?
Sb2 C48 C49 K1 111.59(15) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C54 C49 C50 C51 177.7(2) . . . . ?
K1 C49 C50 C51 68.6(3) . . . . ?
C48 C49 C50 K1 -69.4(2) . . . . ?
C54 C49 C50 K1 109.1(2) . . . . ?
C49 C50 C51 C52 -1.9(4) . . . . ?
K1 C50 C51 C52 62.4(2) . . . . ?
C49 C50 C51 C57 176.1(3) . . . . ?
K1 C50 C51 C57 -119.7(2) . . . . ?
C49 C50 C51 K1 -64.3(2) . . . . ?
C50 C51 C52 C53 2.6(4) . . . . ?
C57 C51 C52 C53 -175.4(3) . . . . ?
K1 C51 C52 C53 64.8(2) . . . . ?
C50 C51 C52 K1 -62.3(2) . . . . ?
C57 C51 C52 K1 119.8(2) . . . . ?
C51 C52 C53 C48 -0.6(4) . . . . ?
K1 C52 C53 C48 68.2(2) . . . . ?
C51 C52 C53 C60 -178.8(2) . . . . ?
K1 C52 C53 C60 -110.0(2) . . . . ?
C51 C52 C53 K1 -68.8(2) . . . . ?
C49 C48 C53 C52 -2.1(4) . . . . ?
Sb2 C48 C53 C52 176.89(18) . . . . ?
K1 C48 C53 C52 -71.1(2) . . . . ?
C49 C48 C53 C60 176.0(2) . . . . ?
Sb2 C48 C53 C60 -5.0(3) . . . . ?
K1 C48 C53 C60 107.0(2) . . . . ?
C49 C48 C53 K1 69.0(2) . . . . ?
Sb2 C48 C53 K1 -111.99(15) . . . . ?
C50 C49 C54 C55 -65.1(3) . . . . ?
C48 C49 C54 C55 113.4(3) . . . . ?
K1 C49 C54 C55 26.0(2) . . . . ?
C50 C49 C54 C56 59.3(3) . . . . ?
C48 C49 C54 C56 -122.3(3) . . . . ?
K1 C49 C54 C56 150.33(18) . . . . ?
C50 C51 C57 C59 119.7(3) . . . . ?
C52 C51 C57 C59 -62.4(4) . . . . ?
K1 C51 C57 C59 28.9(3) . . . . ?
C50 C51 C57 C58 -116.2(3) . . . . ?
C52 C51 C57 C58 61.7(4) . . . . ?
K1 C51 C57 C58 153.0(2) . . . . ?
C52 C53 C60 C62 96.3(3) . . . . ?
C48 C53 C60 C62 -81.8(3) . . . . ?
K1 C53 C60 C62 4.4(2) . . . . ?
C52 C53 C60 C61 -27.8(3) . . . . ?
C48 C53 C60 C61 154.1(2) . . . . ?
K1 C53 C60 C61 -119.8(2) . . . . ?
C69 C64 C65 C66 -8(3) . . . . ?
Sb3 C64 C65 C66 173.1(11) . . . . ?
K2 C64 C65 C66 -113.7(9) . . . . ?
C69 C64 C65 C70 170.3(14) . . . . ?
Sb3 C64 C65 C70 -8(3) . . . . ?
K2 C64 C65 C70 64.8(13) . . . . ?
C64 C65 C66 C67 1.9(18) . . . . ?
C70 C65 C66 C67 -176.6(7) . . . . ?
C65 C66 C67 C68 5.3(10) . . . . ?
C65 C66 C67 C73 -176.6(7) . . . . ?
C66 C67 C68 C69 -6.1(10) . . . . ?
C73 C67 C68 C69 175.7(8) . . . . ?
C67 C68 C69 C64 -0.2(19) . . . . ?
C67 C68 C69 C76 178.8(7) . . . . ?
C65 C64 C69 C68 7(3) . . . . ?
Sb3 C64 C69 C68 -173.9(13) . . . . ?
K2 C64 C69 C68 113.0(10) . . . . ?
C65 C64 C69 C76 -171.6(15) . . . . ?
Sb3 C64 C69 C76 7(3) . . . . ?
K2 C64 C69 C76 -65.9(13) . . . . ?
C66 C65 C70 C72 -58.1(11) . . . . ?
C64 C65 C70 C72 123.4(18) . . . . ?
C66 C65 C70 C71 66.0(10) . . . . ?
C64 C65 C70 C71 -112.5(18) . . . . ?
C66 C67 C73 C74 -76.3(8) . . . . ?
C68 C67 C73 C74 101.8(7) . . . . ?
C66 C67 C73 C75 49.7(9) . . . . ?
C68 C67 C73 C75 -132.2(7) . . . . ?
C68 C69 C76 C77 70.7(11) . . . . ?
C64 C69 C76 C77 -110.3(18) . . . . ?
C68 C69 C76 C78 -52.9(12) . . . . ?
C64 C69 C76 C78 126.1(17) . . . . ?
C69' C64' C65' C66' -1(5) . . . . ?
Sb3 C64' C65' C66' 166(2) . . . . ?
K2 C64' C65' C66' -116.5(16) . . . . ?
C69' C64' C65' C70' 176(3) . . . . ?
Sb3 C64' C65' C70' -17(5) . . . . ?
K2 C64' C65' C70' 60(3) . . . . ?
C64' C65' C66' C67' -1(3) . . . . ?
C70' C65' C66' C67' -178.2(13) . . . . ?
C65' C66' C67' C68' 0.7(19) . . . . ?
C65' C66' C67' C73' -175.0(14) . . . . ?
C66' C67' C68' C69' 2(2) . . . . ?
C73' C67' C68' C69' 177.8(15) . . . . ?
C67' C68' C69' C64' -4(3) . . . . ?
C67' C68' C69' C76' 178.0(13) . . . . ?
C65' C64' C69' C68' 3(5) . . . . ?
Sb3 C64' C69' C68' -163(2) . . . . ?
K2 C64' C69' C68' 120.7(18) . . . . ?
C65' C64' C69' C76' -179(3) . . . . ?
Sb3 C64' C69' C76' 15(5) . . . . ?
K2 C64' C69' C76' -61(3) . . . . ?
C66' C65' C70' C72' -58(2) . . . . ?
C64' C65' C70' C72' 125(3) . . . . ?
C66' C65' C70' C71' 68.1(18) . . . . ?
C64' C65' C70' C71' -109(3) . . . . ?
C66' C67' C73' C74' 100.6(13) . . . . ?
C68' C67' C73' C74' -75.0(13) . . . . ?
C66' C67' C73' C75' -27.6(16) . . . . ?
C68' C67' C73' C75' 156.7(12) . . . . ?
C68' C69' C76' C77' 60(2) . . . . ?
C64' C69' C76' C77' -118(3) . . . . ?
C68' C69' C76' C78' -65(2) . . . . ?
C64' C69' C76' C78' 117(3) . . . . ?
C84 C79 C80 C81 28(7) . . . . ?
Sb3 C79 C80 C81 -152(3) . . . . ?
C84 C79 C80 C85 179(3) . . . . ?
Sb3 C79 C80 C85 -1(7) . . . . ?
C79 C80 C81 C82 -32(5) . . . . ?
C85 C80 C81 C82 172.8(17) . . . . ?
C80 C81 C82 C83 19(3) . . . . ?
C80 C81 C82 C88 -164(2) . . . . ?
C81 C82 C83 C84 -3(3) . . . . ?
C88 C82 C83 C84 179(2) . . . . ?
C82 C83 C84 C79 0(5) . . . . ?
C82 C83 C84 C91 171.8(19) . . . . ?
C80 C79 C84 C83 -12(7) . . . . ?
Sb3 C79 C84 C83 168(3) . . . . ?
C80 C79 C84 C91 176(4) . . . . ?
Sb3 C79 C84 C91 -4(6) . . . . ?
C79 C80 C85 C87 123(5) . . . . ?
C81 C80 C85 C87 -83(3) . . . . ?
C79 C80 C85 C86 -116(5) . . . . ?
C81 C80 C85 C86 38(3) . . . . ?
C81 C82 C88 C90 90(2) . . . . ?
C83 C82 C88 C90 -93(2) . . . . ?
C81 C82 C88 C89 -145.0(19) . . . . ?
C83 C82 C88 C89 32(2) . . . . ?
C83 C84 C91 C92 -63(3) . . . . ?
C79 C84 C91 C92 109(4) . . . . ?
C83 C84 C91 C93 65(3) . . . . ?
C79 C84 C91 C93 -123(4) . . . . ?
C84' C79' C80' C81' -5.5(18) . . . . ?
Sb3 C79' C80' C81' -179.9(8) . . . . ?
C84' C79' C80' C85' -179.6(9) . . . . ?
Sb3 C79' C80' C85' 6.0(16) . . . . ?
C79' C80' C81' C82' 8.3(13) . . . . ?
C85' C80' C81' C82' -177.4(5) . . . . ?
C80' C81' C82' C83' -5.8(8) . . . . ?
C80' C81' C82' C88' 172.8(6) . . . . ?
C81' C82' C83' C84' 0.5(6) . . . . ?
C88' C82' C83' C84' -178.1(5) . . . . ?
C82' C83' C84' C79' 2.0(11) . . . . ?
C82' C83' C84' C91' -178.8(4) . . . . ?
C80' C79' C84' C83' 0.6(17) . . . . ?
Sb3 C79' C84' C83' 175.0(7) . . . . ?
C80' C79' C84' C91' -178.5(10) . . . . ?
Sb3 C79' C84' C91' -4.1(15) . . . . ?
C79' C80' C85' C86' -116.6(11) . . . . ?
C81' C80' C85' C86' 69.4(9) . . . . ?
C79' C80' C85' C87' 116.5(12) . . . . ?
C81' C80' C85' C87' -57.6(9) . . . . ?
C81' C82' C88' C89' -80.6(5) . . . . ?
C83' C82' C88' C89' 98.0(5) . . . . ?
C81' C82' C88' C90' 43.9(6) . . . . ?
C83' C82' C88' C90' -137.5(5) . . . . ?
C83' C84' C91' C92' -79.3(7) . . . . ?
C79' C84' C91' C92' 99.9(11) . . . . ?
C83' C84' C91' C93' 45.3(8) . . . . ?
C79' C84' C91' C93' -135.5(11) . . . . ?
C1F C2F C3F C4F -173.9(16) . . . . ?
C2F C3F C4F C5F 177.7(15) . . . . ?
C3F C4F C5F C6F -173.8(16) . . . . ?
C1G C2G C3G C4G -179.5(16) . . . . ?
C2G C3G C4G C5G 177.0(14) . . . . ?
C3G C4G C5G C6G 174.5(14) . . . . ?
C1H C2H C3H C4H 72(4) . . . . ?
C2H C3H C4H C5H -179(100) . . . . ?
C3H C4H C5H C6H -105(11) . . . . ?
C1I C2I C3I C4I 178(6) . . . . ?
C2I C3I C4I C5I -165(7) . . . . ?
C3I C4I C5I C6I -170(4) . . . . ?
C1J C2J C3J C4J 66(3) . . . . ?
C2J C3J C4J C5J -173.0(19) . . . . ?
C3J C4J C5J C6J -173.0(18) . . . . ?
C1K C2K C3K C4K 127(4) . . . . ?
C2K C3K C4K C5K -128(3) . . . . ?
C3K C4K C5K C6K -158(3) . . . . ?
C1L C2L C3L C4L -61(6) . . . . ?
C2L C3L C4L C5L -160(5) . . . . ?
C3L C4L C5L C6L 143(6) . . . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.062

