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

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

data_alf_116_Dm

_database_code_depnum_ccdc_archive 'CCDC 2157418'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H98 Sb2'
_chemical_formula_weight         1182.98

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.8867(7)
_cell_length_b                   14.0109(7)
_cell_length_c                   14.5536(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3239.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      36.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            172477
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         36.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16019
_reflns_number_gt                15565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+0.3965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0183(19)
_chemical_absolute_configuration .
_refine_ls_number_reflns         16019
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0410
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_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 0.39980(2) 0.48001(2) 0.31947(2) 0.01026(2) Uani 1 1 d . . . . .
C1 C 0.42325(6) 0.47086(7) 0.46657(7) 0.01155(15) Uani 1 1 d . . . . .
C2 C 0.35796(7) 0.43373(9) 0.51796(8) 0.01500(18) Uani 1 1 d . . . . .
H2 H 0.309270 0.410920 0.487087 0.018 Uiso 1 1 calc R U . . .
C3 C 0.36859(7) 0.62993(8) 0.28946(8) 0.01208(16) Uani 1 1 d . . . . .
C4 C 0.500000 0.500000 0.51183(10) 0.0113(2) Uani 1 2 d S T P . .
C5 C 0.500000 0.500000 0.61030(11) 0.0138(3) Uani 1 2 d S T P . .
C6 C 0.42974(8) 0.46407(9) 0.65979(8) 0.0175(2) Uani 1 1 d . . . . .
H6 H 0.430506 0.464804 0.725053 0.021 Uiso 1 1 calc R U . . .
C7 C 0.36100(8) 0.42845(10) 0.61479(9) 0.0180(2) Uani 1 1 d . . . . .
H7 H 0.315925 0.400545 0.648214 0.022 Uiso 1 1 calc R U . . .
C8 C 0.26534(7) 0.33940(8) 0.25401(8) 0.01412(17) Uani 1 1 d . . . . .
C9 C 0.18670(8) 0.31302(9) 0.21897(9) 0.01614(19) Uani 1 1 d . . . . .
H9 H 0.182899 0.258510 0.180381 0.019 Uiso 1 1 calc R U . . .
C10 C 0.11394(7) 0.36415(8) 0.23891(8) 0.01484(18) Uani 1 1 d . . . . .
C11 C 0.12078(7) 0.44081(9) 0.29927(8) 0.01462(18) Uani 1 1 d . . . . .
H11 H 0.071099 0.473753 0.316999 0.018 Uiso 1 1 calc R U . . .
C12 C 0.19818(7) 0.47118(8) 0.33484(7) 0.01271(16) Uani 1 1 d . . . . .
C13 C 0.33979(8) 0.27459(9) 0.23195(10) 0.0196(2) Uani 1 1 d . . . . .
H13 H 0.389976 0.300674 0.264957 0.023 Uiso 1 1 calc R U . . .
C14 C 0.37524(7) 0.70928(8) 0.34880(8) 0.01259(16) Uani 1 1 d . . . . .
C15 C 0.35490(7) 0.80033(7) 0.31587(9) 0.01372(16) Uani 1 1 d . . . . .
H15 H 0.359394 0.853233 0.356406 0.016 Uiso 1 1 calc R U . . .
C16 C 0.32835(8) 0.81631(8) 0.22597(8) 0.01453(18) Uani 1 1 d . . . . .
C17 C 0.32313(8) 0.73772(8) 0.16788(8) 0.01648(19) Uani 1 1 d . . . . .
H17 H 0.305643 0.747046 0.106103 0.020 Uiso 1 1 calc R U . . .
C18 C 0.34279(8) 0.64536(8) 0.19747(7) 0.01413(18) Uani 1 1 d . . . . .
C19 C 0.40452(9) 0.70403(8) 0.44814(8) 0.01713(19) Uani 1 1 d . . . . .
H19 H 0.417008 0.635574 0.461998 0.021 Uiso 1 1 calc R U . . .
C20 C 0.33747(10) 0.73743(11) 0.51686(9) 0.0231(2) Uani 1 1 d . . . . .
H20A H 0.324958 0.805031 0.506288 0.035 Uiso 1 1 calc R U . . .
H20B H 0.358537 0.728904 0.579615 0.035 Uiso 1 1 calc R U . . .
H20C H 0.286102 0.699676 0.508568 0.035 Uiso 1 1 calc R U . . .
C21 C 0.48620(9) 0.76047(12) 0.46264(11) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.528429 0.739538 0.417874 0.039 Uiso 1 1 calc R U . . .
H21B H 0.507285 0.749203 0.524982 0.039 Uiso 1 1 calc R U . . .
H21C H 0.475074 0.828723 0.454310 0.039 Uiso 1 1 calc R U . . .
C22 C 0.30906(9) 0.91645(8) 0.19287(8) 0.0176(2) Uani 1 1 d . . . . .
H22 H 0.305111 0.958589 0.248155 0.021 Uiso 1 1 calc R U . . .
C23 C 0.22469(10) 0.92220(11) 0.14183(10) 0.0256(3) Uani 1 1 d . . . . .
H23A H 0.211405 0.989107 0.128609 0.038 Uiso 1 1 calc R U . . .
H23B H 0.180203 0.894658 0.180221 0.038 Uiso 1 1 calc R U . . .
H23C H 0.228568 0.886498 0.084083 0.038 Uiso 1 1 calc R U . . .
C24 C 0.38078(11) 0.95380(11) 0.13300(13) 0.0313(3) Uani 1 1 d . . . . .
H24A H 0.385965 0.913893 0.077992 0.047 Uiso 1 1 calc R U . . .
H24B H 0.433555 0.951724 0.167804 0.047 Uiso 1 1 calc R U . . .
H24C H 0.368847 1.019766 0.114783 0.047 Uiso 1 1 calc R U . . .
C25 C 0.33423(9) 0.56642(9) 0.12589(8) 0.0185(2) Uani 1 1 d . . . . .
H25 H 0.349827 0.505029 0.156532 0.022 Uiso 1 1 calc R U . . .
C26 C 0.24331(10) 0.55624(12) 0.09194(10) 0.0269(3) Uani 1 1 d . . . . .
H26A H 0.226840 0.614164 0.058757 0.040 Uiso 1 1 calc R U . . .
H26B H 0.205785 0.546925 0.144623 0.040 Uiso 1 1 calc R U . . .
H26C H 0.239202 0.501114 0.050731 0.040 Uiso 1 1 calc R U . . .
C27 C 0.39565(11) 0.58123(11) 0.04603(10) 0.0286(3) Uani 1 1 d . . . . .
H27A H 0.392673 0.526430 0.004309 0.043 Uiso 1 1 calc R U . . .
H27B H 0.453031 0.587229 0.070070 0.043 Uiso 1 1 calc R U . . .
H27C H 0.380548 0.639491 0.012627 0.043 Uiso 1 1 calc R U . . .
C28 C 0.27209(7) 0.42197(7) 0.30986(8) 0.01196(16) Uani 1 1 d . . . . .
C29 C 0.32446(12) 0.17350(11) 0.26819(13) 0.0309(3) Uani 1 1 d . . . . .
H29A H 0.277243 0.144640 0.234935 0.046 Uiso 1 1 calc R U . . .
H29B H 0.311158 0.176300 0.333889 0.046 Uiso 1 1 calc R U . . .
H29C H 0.375165 0.134837 0.258947 0.046 Uiso 1 1 calc R U . . .
C30 C 0.36087(14) 0.27285(14) 0.12960(14) 0.0363(4) Uani 1 1 d . . . . .
H30A H 0.313013 0.246857 0.095254 0.054 Uiso 1 1 calc R U . . .
H30B H 0.410488 0.232665 0.119399 0.054 Uiso 1 1 calc R U . . .
H30C H 0.372631 0.337900 0.108450 0.054 Uiso 1 1 calc R U . . .
C31 C 0.03013(8) 0.33826(10) 0.19564(9) 0.0196(2) Uani 1 1 d . . . . .
H31 H -0.013477 0.381743 0.222156 0.023 Uiso 1 1 calc R U . . .
C32 C 0.00385(11) 0.23596(13) 0.21748(14) 0.0321(3) Uani 1 1 d . . . . .
H32A H -0.052182 0.223747 0.191901 0.048 Uiso 1 1 calc R U . . .
H32B H 0.002431 0.226988 0.284246 0.048 Uiso 1 1 calc R U . . .
H32C H 0.044437 0.191476 0.190330 0.048 Uiso 1 1 calc R U . . .
C33 C 0.03218(11) 0.35512(14) 0.09151(10) 0.0292(3) Uani 1 1 d . . . . .
H33A H 0.072732 0.311385 0.063181 0.044 Uiso 1 1 calc R U . . .
H33B H 0.049016 0.421158 0.079091 0.044 Uiso 1 1 calc R U . . .
H33C H -0.023892 0.343569 0.065741 0.044 Uiso 1 1 calc R U . . .
C34 C 0.19757(7) 0.55544(8) 0.40107(8) 0.01332(16) Uani 1 1 d . . . . .
H34 H 0.257149 0.569024 0.418953 0.016 Uiso 1 1 calc R U . . .
C35 C 0.14830(8) 0.53176(10) 0.48909(9) 0.0191(2) Uani 1 1 d . . . . .
H35A H 0.089546 0.518009 0.473411 0.029 Uiso 1 1 calc R U . . .
H35B H 0.150539 0.586342 0.531125 0.029 Uiso 1 1 calc R U . . .
H35C H 0.173409 0.475840 0.518831 0.029 Uiso 1 1 calc R U . . .
C36 C 0.16121(8) 0.64626(9) 0.35742(10) 0.0186(2) Uani 1 1 d . . . . .
H36A H 0.189769 0.658761 0.298957 0.028 Uiso 1 1 calc R U . . .
H36B H 0.169830 0.700385 0.399017 0.028 Uiso 1 1 calc R U . . .
H36C H 0.100837 0.637606 0.346417 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.1769(11) . ?
Sb1 C28 2.1902(10) . ?
Sb1 C3 2.2019(11) . ?
Sb1 Sb1 3.2327(2) 2_665 ?
C1 C2 1.3805(16) . ?
C1 C4 1.4447(12) . ?
C2 C7 1.4119(17) . ?
C3 C14 1.4118(15) . ?
C3 C18 1.4167(16) . ?
C4 C5 1.433(2) . ?
C5 C6 1.4206(14) . ?
C5 C6 1.4207(14) 2_665 ?
C6 C7 1.3676(18) . ?
C8 C9 1.3991(17) . ?
C8 C28 1.4179(15) . ?
C8 C13 1.5252(17) . ?
C9 C10 1.3905(17) . ?
C10 C11 1.3918(16) . ?
C10 C31 1.5169(17) . ?
C11 C12 1.4004(15) . ?
C12 C28 1.4094(15) . ?
C12 C34 1.5240(15) . ?
C13 C30 1.527(2) . ?
C13 C29 1.531(2) . ?
C14 C15 1.4007(15) . ?
C14 C19 1.5205(16) . ?
C15 C16 1.3927(17) . ?
C16 C17 1.3908(16) . ?
C16 C22 1.5147(16) . ?
C17 C18 1.3991(16) . ?
C18 C25 1.5255(16) . ?
C19 C20 1.534(2) . ?
C19 C21 1.534(2) . ?
C22 C24 1.527(2) . ?
C22 C23 1.535(2) . ?
C25 C27 1.532(2) . ?
C25 C26 1.533(2) . ?
C31 C32 1.526(2) . ?
C31 C33 1.534(2) . ?
C34 C36 1.5350(17) . ?
C34 C35 1.5374(17) . ?

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 C28 101.51(4) . . ?
C1 Sb1 C3 106.84(4) . . ?
C28 Sb1 C3 97.64(4) . . ?
C1 Sb1 Sb1 80.89(3) . 2_665 ?
C28 Sb1 Sb1 167.59(3) . 2_665 ?
C3 Sb1 Sb1 93.23(3) . 2_665 ?
C2 C1 C4 119.58(10) . . ?
C2 C1 Sb1 115.24(8) . . ?
C4 C1 Sb1 125.19(8) . . ?
C1 C2 C7 122.32(11) . . ?
C14 C3 C18 118.65(10) . . ?
C14 C3 Sb1 127.81(8) . . ?
C18 C3 Sb1 113.47(8) . . ?
C5 C4 C1 117.12(7) . 2_665 ?
C5 C4 C1 117.12(7) . . ?
C1 C4 C1 125.75(13) 2_665 . ?
C6 C5 C6 119.07(15) . 2_665 ?
C6 C5 C4 120.46(7) . . ?
C6 C5 C4 120.46(7) 2_665 . ?
C7 C6 C5 120.92(11) . . ?
C6 C7 C2 119.09(11) . . ?
C9 C8 C28 119.47(10) . . ?
C9 C8 C13 117.29(10) . . ?
C28 C8 C13 123.22(10) . . ?
C10 C9 C8 122.02(10) . . ?
C9 C10 C11 117.67(10) . . ?
C9 C10 C31 121.32(10) . . ?
C11 C10 C31 121.00(11) . . ?
C10 C11 C12 122.43(10) . . ?
C11 C12 C28 119.18(9) . . ?
C11 C12 C34 117.61(10) . . ?
C28 C12 C34 123.19(9) . . ?
C8 C13 C30 112.63(12) . . ?
C8 C13 C29 110.79(12) . . ?
C30 C13 C29 110.87(13) . . ?
C15 C14 C3 119.38(10) . . ?
C15 C14 C19 116.10(10) . . ?
C3 C14 C19 124.51(10) . . ?
C16 C15 C14 122.53(10) . . ?
C17 C16 C15 117.51(10) . . ?
C17 C16 C22 121.86(10) . . ?
C15 C16 C22 120.59(10) . . ?
C16 C17 C18 122.13(10) . . ?
C17 C18 C3 119.78(10) . . ?
C17 C18 C25 116.13(10) . . ?
C3 C18 C25 124.08(10) . . ?
C14 C19 C20 113.12(11) . . ?
C14 C19 C21 111.38(11) . . ?
C20 C19 C21 109.90(10) . . ?
C16 C22 C24 110.37(11) . . ?
C16 C22 C23 112.29(11) . . ?
C24 C22 C23 110.96(12) . . ?
C18 C25 C27 111.30(11) . . ?
C18 C25 C26 111.81(11) . . ?
C27 C25 C26 111.60(11) . . ?
C12 C28 C8 118.95(10) . . ?
C12 C28 Sb1 125.01(7) . . ?
C8 C28 Sb1 114.17(8) . . ?
C10 C31 C32 112.22(12) . . ?
C10 C31 C33 110.77(11) . . ?
C32 C31 C33 110.86(13) . . ?
C12 C34 C36 112.51(9) . . ?
C12 C34 C35 111.29(9) . . ?
C36 C34 C35 109.40(10) . . ?

_refine_diff_density_max         0.980
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_alf_155m

_database_code_depnum_ccdc_archive 'CCDC 2157419'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H98 Bi2'
_chemical_formula_weight         1357.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.169(3)
_cell_length_b                   10.4618(8)
_cell_length_c                   18.2971(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.0432(19)
_cell_angle_gamma                90
_cell_volume                     6144.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      80.03

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    11.390
_shelx_estimated_absorpt_T_min   0.088
_shelx_estimated_absorpt_T_max   0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            70130
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         80.540
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6421
_reflns_number_gt                6227
_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       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group is disorderd over two positions. Its bond lengths and angles
 were restrained to be equal (SADI). The atoms were refined with common
 displacement parameters (EADP) to which RIGU restraints were applied.
 High residual density:
 Several methods and parameters were tried to improve the absorption correction,
 however the residual density could not be reduced further.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+56.5502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6421
_refine_ls_number_parameters     338
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Bi1 Bi 0.45003(2) 0.74588(2) 0.76698(2) 0.01854(11) Uani 1 1 d . . . . .
C1_1 C 0.47251(13) 0.9564(4) 0.7835(3) 0.0218(9) Uani 1 1 d . . . . .
C2_1 C 0.45515(14) 1.0270(5) 0.8284(3) 0.0250(9) Uani 1 1 d . . . . .
H2_1 H 0.438884 0.984612 0.853971 0.030 Uiso 1 1 calc R U . . .
C3_1 C 0.46092(15) 1.1604(5) 0.8373(3) 0.0269(10) Uani 1 1 d . . . . .
H3_1 H 0.450786 1.205658 0.872139 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.48099(17) 1.2238(5) 0.7959(3) 0.0278(10) Uani 1 1 d . . . . .
H4_1 H 0.482313 1.314516 0.797715 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.500000 1.1559(6) 0.750000 0.0239(13) Uani 1 2 d S T P . .
C6_1 C 0.500000 1.0187(6) 0.750000 0.0226(12) Uani 1 2 d S T P . .
C1_2 C 0.40163(16) 0.7270(5) 0.6420(3) 0.0204(9) Uani 1 1 d . . . . .
C2_2 C 0.39717(14) 0.8125(4) 0.5803(3) 0.0226(9) Uani 1 1 d . . . . .
C3_2 C 0.36328(15) 0.7996(5) 0.5115(3) 0.0255(9) Uani 1 1 d . . . . .
H3_2 H 0.360274 0.857869 0.470112 0.031 Uiso 1 1 calc R U . . .
C4_2 C 0.33337(15) 0.7023(5) 0.5017(3) 0.0259(9) Uani 1 1 d . . . . .
C5_2 C 0.34050(15) 0.6140(4) 0.5602(3) 0.0239(9) Uani 1 1 d . . . . .
H5_2 H 0.322010 0.543517 0.552734 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.37403(15) 0.6236(4) 0.6307(3) 0.0229(9) Uani 1 1 d . . . . .
C7_2 C 0.42894(15) 0.9159(5) 0.5847(3) 0.0271(10) Uani 1 1 d . . . . .
H7_2 H 0.451484 0.908475 0.636588 0.032 Uiso 1 1 calc R U . . .
C8_2 C 0.4112(2) 1.0508(5) 0.5784(4) 0.0449(14) Uani 1 1 d . . . . .
H8A_2 H 0.388996 1.061239 0.527896 0.067 Uiso 1 1 calc R U . . .
H8B_2 H 0.433319 1.113095 0.583183 0.067 Uiso 1 1 calc R U . . .
H8C_2 H 0.399761 1.064671 0.620164 0.067 Uiso 1 1 calc R U . . .
C9_2 C 0.44894(19) 0.8944(7) 0.5225(3) 0.0446(15) Uani 1 1 d . . . . .
H9A_2 H 0.427825 0.904745 0.470718 0.067 Uiso 1 1 calc R U . . .
H9B_2 H 0.460495 0.807739 0.527526 0.067 Uiso 1 1 calc R U . . .
H9C_2 H 0.471297 0.956806 0.529325 0.067 Uiso 1 1 calc R U . . .
C10_2 C 0.29548(16) 0.6922(5) 0.4278(3) 0.0286(10) Uani 1 1 d . . . . .
H10_2 H 0.276601 0.626237 0.437343 0.034 Uiso 1 1 calc R U . . .
C11_2 C 0.27094(19) 0.8178(6) 0.4086(4) 0.0404(13) Uani 1 1 d . . . . .
H11A_2 H 0.287577 0.882658 0.393857 0.061 Uiso 1 1 calc R U . . .
H11B_2 H 0.264737 0.847155 0.454288 0.061 Uiso 1 1 calc R U . . .
H11C_2 H 0.244835 0.803936 0.365259 0.061 Uiso 1 1 calc R U . . .
C12_2 C 0.30691(17) 0.6475(5) 0.3587(3) 0.0322(11) Uani 1 1 d . . . . .
H12A_2 H 0.281461 0.635174 0.313685 0.048 Uiso 1 1 calc R U . . .
H12B_2 H 0.322129 0.566444 0.371580 0.048 Uiso 1 1 calc R U . . .
H12C_2 H 0.324495 0.711894 0.346331 0.048 Uiso 1 1 calc R U . . .
C13_2 C 0.37882(16) 0.5166(4) 0.6896(3) 0.0258(9) Uani 1 1 d . . . . .
H13_2 H 0.401288 0.542660 0.738810 0.031 Uiso 1 1 calc R U . . .
C14_2 C 0.3932(2) 0.3946(5) 0.6606(3) 0.0405(13) Uani 1 1 d . . . . .
H14A_2 H 0.371683 0.365966 0.612614 0.061 Uiso 1 1 calc R U . . .
H14B_2 H 0.398241 0.327768 0.700337 0.061 Uiso 1 1 calc R U . . .
H14C_2 H 0.419078 0.411650 0.650322 0.061 Uiso 1 1 calc R U . . .
C15_2 C 0.33941(18) 0.4933(6) 0.7091(3) 0.0398(13) Uani 1 1 d . . . . .
H15A_2 H 0.331172 0.572619 0.728349 0.060 Uiso 1 1 calc R U . . .
H15B_2 H 0.344810 0.427021 0.749203 0.060 Uiso 1 1 calc R U . . .
H15C_2 H 0.316929 0.465178 0.662210 0.060 Uiso 1 1 calc R U . . .
C1_3 C 0.39812(17) 0.7679(5) 0.8215(3) 0.0230(10) Uani 1 1 d . . . . .
C2_3 C 0.36264(15) 0.8460(5) 0.7909(3) 0.0294(10) Uani 1 1 d . . . . .
C3_3 C 0.32998(16) 0.8357(6) 0.8214(3) 0.0375(13) Uani 1 1 d . . . . .
H3_3 H 0.306139 0.888863 0.801227 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.3320(3) 0.7492(6) 0.8807(5) 0.0439(19) Uani 1 1 d . . . . .
C5_3 C 0.36685(18) 0.6791(6) 0.9110(3) 0.0372(13) Uani 1 1 d . . . . .
H5_3 H 0.368914 0.623758 0.953323 0.045 Uiso 1 1 calc R U . . .
C6_3 C 0.39998(17) 0.6838(5) 0.8833(3) 0.0288(10) Uani 1 1 d . . . . .
C7_3 C 0.35772(16) 0.9443(5) 0.7270(3) 0.0313(11) Uani 1 1 d . . . . .
H7_3 H 0.383598 0.944276 0.713129 0.038 Uiso 1 1 calc R U . . .
C8_3 C 0.32031(16) 0.9136(5) 0.6534(3) 0.0344(11) Uani 1 1 d . . . . .
H8A_3 H 0.319265 0.975154 0.612459 0.052 Uiso 1 1 calc R U . . .
H8B_3 H 0.294519 0.919009 0.665431 0.052 Uiso 1 1 calc R U . . .
H8C_3 H 0.323330 0.826997 0.635627 0.052 Uiso 1 1 calc R U . . .
C9_3 C 0.35172(17) 1.0792(6) 0.7560(4) 0.0438(14) Uani 1 1 d . . . . .
H9A_3 H 0.353130 1.143104 0.717788 0.066 Uiso 1 1 calc R U . . .
H9B_3 H 0.373738 1.095950 0.805917 0.066 Uiso 1 1 calc R U . . .
H9C_3 H 0.324488 1.084117 0.762603 0.066 Uiso 1 1 calc R U . . .
C10_3 C 0.2974(3) 0.7266(9) 0.9152(5) 0.0395(12) Uani 0.714(10) 1 d D . P A 1
H10_3 H 0.307160 0.646552 0.945876 0.047 Uiso 0.714(10) 1 calc R U P A 1
C11_3 C 0.3007(3) 0.8203(10) 0.9770(5) 0.0395(12) Uani 0.714(10) 1 d D . P A 1
H11A_3 H 0.305083 0.905774 0.959233 0.059 Uiso 0.714(10) 1 calc R U P A 1
H11B_3 H 0.324202 0.797897 1.023627 0.059 Uiso 0.714(10) 1 calc R U P A 1
H11C_3 H 0.274885 0.819754 0.989145 0.059 Uiso 0.714(10) 1 calc R U P A 1
C12_3 C 0.2590(3) 0.6857(9) 0.8583(5) 0.0395(12) Uani 0.714(10) 1 d D . P A 1
H12A_3 H 0.264975 0.632718 0.819142 0.047 Uiso 0.714(10) 1 calc R U P A 1
H12B_3 H 0.242792 0.760627 0.832994 0.047 Uiso 0.714(10) 1 calc R U P A 1
H12C_3 H 0.243093 0.635760 0.883707 0.047 Uiso 0.714(10) 1 calc R U P A 1
C10'_3 C 0.2879(6) 0.797(2) 0.8913(12) 0.0395(12) Uani 0.286(10) 1 d D . P A 2
H10'_3 H 0.285937 0.878167 0.861639 0.047 Uiso 0.286(10) 1 calc R U P A 2
C11'_3 C 0.2888(7) 0.858(2) 0.9624(12) 0.0395(12) Uani 0.286(10) 1 d D . P A 2
H11D_3 H 0.317765 0.865842 0.997478 0.059 Uiso 0.286(10) 1 calc R U P A 2
H11E_3 H 0.273028 0.806668 0.987433 0.059 Uiso 0.286(10) 1 calc R U P A 2
H11F_3 H 0.276360 0.943247 0.950613 0.059 Uiso 0.286(10) 1 calc R U P A 2
C12'_3 C 0.2500(7) 0.744(2) 0.8393(15) 0.0395(12) Uani 0.286(10) 1 d D . P A 2
H12D_3 H 0.235676 0.697440 0.869093 0.047 Uiso 0.286(10) 1 calc R U P A 2
H12E_3 H 0.256264 0.685838 0.802889 0.047 Uiso 0.286(10) 1 calc R U P A 2
H12F_3 H 0.232079 0.813533 0.810188 0.047 Uiso 0.286(10) 1 calc R U P A 2
C13_3 C 0.43683(18) 0.5986(5) 0.9241(3) 0.0325(11) Uani 1 1 d . . . . .
H13_3 H 0.456838 0.604426 0.895181 0.039 Uiso 1 1 calc R U . . .
C14_3 C 0.4594(2) 0.6439(7) 1.0077(3) 0.0457(14) Uani 1 1 d . . . . .
H14A_3 H 0.471985 0.727870 1.006682 0.069 Uiso 1 1 calc R U . . .
H14B_3 H 0.481325 0.582523 1.034452 0.069 Uiso 1 1 calc R U . . .
H14C_3 H 0.439501 0.650371 1.035277 0.069 Uiso 1 1 calc R U . . .
C15_3 C 0.4244(3) 0.4576(6) 0.9250(4) 0.0545(17) Uani 1 1 d . . . . .
H15A_3 H 0.408285 0.430189 0.871981 0.082 Uiso 1 1 calc R U . . .
H15B_3 H 0.407341 0.447701 0.958250 0.082 Uiso 1 1 calc R U . . .
H15C_3 H 0.449490 0.404930 0.945424 0.082 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
Bi1 C1_1 2.318(4) . ?
Bi1 C1_2 2.326(5) . ?
Bi1 C1_3 2.326(5) . ?
Bi1 Bi1 3.6742(4) 2_656 ?
C1_1 C2_1 1.380(6) . ?
C1_1 C6_1 1.441(5) . ?
C2_1 C3_1 1.411(7) . ?
C3_1 C4_1 1.356(8) . ?
C4_1 C5_1 1.416(7) . ?
C5_1 C6_1 1.435(9) . ?
C1_2 C6_2 1.403(7) . ?
C1_2 C2_2 1.408(7) . ?
C2_2 C3_2 1.394(7) . ?
C2_2 C7_2 1.515(6) . ?
C3_2 C4_2 1.409(7) . ?
C4_2 C5_2 1.371(7) . ?
C4_2 C10_2 1.521(7) . ?
C5_2 C6_2 1.405(7) . ?
C6_2 C13_2 1.524(6) . ?
C7_2 C8_2 1.525(8) . ?
C7_2 C9_2 1.532(7) . ?
C10_2 C12_2 1.520(7) . ?
C10_2 C11_2 1.533(8) . ?
C13_2 C15_2 1.526(7) . ?
C13_2 C14_2 1.528(7) . ?
C1_3 C2_3 1.409(8) . ?
C1_3 C6_3 1.417(8) . ?
C2_3 C3_3 1.414(7) . ?
C2_3 C7_3 1.522(8) . ?
C3_3 C4_3 1.396(10) . ?
C4_3 C5_3 1.346(11) . ?
C4_3 C10_3 1.537(11) . ?
C4_3 C10'_3 1.66(2) . ?
C5_3 C6_3 1.390(8) . ?
C6_3 C13_3 1.514(8) . ?
C7_3 C8_3 1.539(7) . ?
C7_3 C9_3 1.546(7) . ?
C10_3 C12_3 1.432(10) . ?
C10_3 C11_3 1.471(10) . ?
C10'_3 C12'_3 1.429(16) . ?
C10'_3 C11'_3 1.440(15) . ?
C13_3 C14_3 1.532(7) . ?
C13_3 C15_3 1.537(8) . ?

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_1 Bi1 C1_2 107.53(16) . . ?
C1_1 Bi1 C1_3 96.72(17) . . ?
C1_2 Bi1 C1_3 92.31(19) . . ?
C1_1 Bi1 Bi1 74.73(11) . 2_656 ?
C1_2 Bi1 Bi1 102.87(13) . 2_656 ?
C1_3 Bi1 Bi1 164.20(13) . 2_656 ?
C2_1 C1_1 C6_1 119.2(4) . . ?
C2_1 C1_1 Bi1 113.3(3) . . ?
C6_1 C1_1 Bi1 127.5(3) . . ?
C1_1 C2_1 C3_1 121.7(5) . . ?
C4_1 C3_1 C2_1 119.8(5) . . ?
C3_1 C4_1 C5_1 120.5(5) . . ?
C4_1 C5_1 C4_1 119.8(7) 2_656 . ?
C4_1 C5_1 C6_1 120.1(3) 2_656 . ?
C4_1 C5_1 C6_1 120.1(3) . . ?
C5_1 C6_1 C1_1 116.9(3) . . ?
C5_1 C6_1 C1_1 116.9(3) . 2_656 ?
C1_1 C6_1 C1_1 126.3(6) . 2_656 ?
C6_2 C1_2 C2_2 119.2(4) . . ?
C6_2 C1_2 Bi1 115.3(3) . . ?
C2_2 C1_2 Bi1 125.4(3) . . ?
C3_2 C2_2 C1_2 119.4(4) . . ?
C3_2 C2_2 C7_2 118.4(4) . . ?
C1_2 C2_2 C7_2 122.2(4) . . ?
C2_2 C3_2 C4_2 121.8(4) . . ?
C5_2 C4_2 C3_2 117.4(4) . . ?
C5_2 C4_2 C10_2 121.1(4) . . ?
C3_2 C4_2 C10_2 121.5(4) . . ?
C4_2 C5_2 C6_2 122.7(4) . . ?
C1_2 C6_2 C5_2 119.1(4) . . ?
C1_2 C6_2 C13_2 123.9(4) . . ?
C5_2 C6_2 C13_2 117.0(4) . . ?
C2_2 C7_2 C8_2 113.4(4) . . ?
C2_2 C7_2 C9_2 110.5(4) . . ?
C8_2 C7_2 C9_2 110.4(5) . . ?
C12_2 C10_2 C4_2 112.2(4) . . ?
C12_2 C10_2 C11_2 110.4(4) . . ?
C4_2 C10_2 C11_2 112.1(4) . . ?
C6_2 C13_2 C15_2 113.2(4) . . ?
C6_2 C13_2 C14_2 109.7(4) . . ?
C15_2 C13_2 C14_2 111.3(5) . . ?
C2_3 C1_3 C6_3 118.4(5) . . ?
C2_3 C1_3 Bi1 124.4(4) . . ?
C6_3 C1_3 Bi1 116.7(4) . . ?
C1_3 C2_3 C3_3 119.1(5) . . ?
C1_3 C2_3 C7_3 123.4(5) . . ?
C3_3 C2_3 C7_3 117.4(5) . . ?
C4_3 C3_3 C2_3 121.4(6) . . ?
C5_3 C4_3 C3_3 118.3(6) . . ?
C5_3 C4_3 C10_3 116.4(7) . . ?
C3_3 C4_3 C10_3 125.3(7) . . ?
C5_3 C4_3 C10'_3 145.7(10) . . ?
C3_3 C4_3 C10'_3 95.2(10) . . ?
C4_3 C5_3 C6_3 123.2(6) . . ?
C5_3 C6_3 C1_3 119.5(5) . . ?
C5_3 C6_3 C13_3 116.3(5) . . ?
C1_3 C6_3 C13_3 124.1(5) . . ?
C2_3 C7_3 C8_3 111.7(4) . . ?
C2_3 C7_3 C9_3 110.2(5) . . ?
C8_3 C7_3 C9_3 108.8(4) . . ?
C12_3 C10_3 C11_3 124.6(8) . . ?
C12_3 C10_3 C4_3 112.9(7) . . ?
C11_3 C10_3 C4_3 110.3(7) . . ?
C12'_3 C10'_3 C11'_3 120.4(17) . . ?
C12'_3 C10'_3 C4_3 117.3(15) . . ?
C11'_3 C10'_3 C4_3 120.0(15) . . ?
C6_3 C13_3 C14_3 111.1(5) . . ?
C6_3 C13_3 C15_3 112.5(5) . . ?
C14_3 C13_3 C15_3 109.5(5) . . ?

_refine_diff_density_max         6.445
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.217


####################################################################### 
# 
# 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_alf_146_bm

_database_code_depnum_ccdc_archive 'CCDC 2157421'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Sb2'
_chemical_formula_weight         776.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.8584(15)
_cell_length_b                   17.1790(15)
_cell_length_c                   26.761(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7290.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      80.87

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    11.920
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            100079
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.303
_diffrn_reflns_theta_max         80.951
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7676
_reflns_number_gt                7416
_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       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+65.9261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7676
_refine_ls_number_parameters     401
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_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 0.82923(2) 0.10527(2) 0.64877(2) 0.02713(13) Uani 1 1 d . . . . .
Sb2 Sb 0.98652(3) 0.03511(2) 0.63380(2) 0.02722(13) Uani 1 1 d . . . . .
C1 C 0.8430(4) 0.0724(3) 0.7258(2) 0.0249(11) Uani 1 1 d . . . . .
C2 C 0.7776(4) 0.0892(4) 0.7587(3) 0.0343(14) Uani 1 1 d . . . . .
H2 H 0.727256 0.111735 0.745951 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7837(5) 0.0741(4) 0.8097(3) 0.0410(16) Uani 1 1 d . . . . .
H3 H 0.737646 0.085832 0.831110 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8548(5) 0.0428(4) 0.8287(2) 0.0411(17) Uani 1 1 d . . . . .
H4 H 0.858218 0.032575 0.863508 0.049 Uiso 1 1 calc R U . . .
C5 C 0.9248(4) 0.0249(4) 0.7974(2) 0.0296(13) Uani 1 1 d . . . . .
C6 C 1.0004(5) -0.0060(4) 0.8168(3) 0.0399(17) Uani 1 1 d . . . . .
H6 H 1.005185 -0.014276 0.851761 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0674(5) -0.0245(4) 0.7865(3) 0.0390(16) Uani 1 1 d . . . . .
H7 H 1.117875 -0.044765 0.800512 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0609(4) -0.0134(3) 0.7348(3) 0.0317(13) Uani 1 1 d . . . . .
H8 H 1.106487 -0.028189 0.713769 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9889(4) 0.0191(3) 0.7136(2) 0.0248(12) Uani 1 1 d . . . . .
C10 C 0.9196(3) 0.0389(3) 0.7451(2) 0.0218(11) Uani 1 1 d . . . . .
C11 C 0.7446(4) 0.0131(4) 0.6221(2) 0.0267(12) Uani 1 1 d . . . . .
C12 C 0.6770(4) 0.0368(4) 0.5914(2) 0.0330(14) Uani 1 1 d . . . . .
C13 C 0.6252(4) -0.0198(5) 0.5704(2) 0.0406(17) Uani 1 1 d . . . . .
H13 H 0.581041 -0.003855 0.548703 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6353(4) -0.0988(5) 0.5800(3) 0.0424(18) Uani 1 1 d . . . . .
C15 C 0.6987(4) -0.1206(4) 0.6118(3) 0.0382(16) Uani 1 1 d . . . . .
H15 H 0.704552 -0.174010 0.620239 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7551(4) -0.0668(4) 0.6322(2) 0.0266(12) Uani 1 1 d . . . . .
C17 C 0.6600(5) 0.1231(5) 0.5797(3) 0.0445(18) Uani 1 1 d . . . . .
H17 H 0.689770 0.154745 0.605646 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6978(7) 0.1445(8) 0.5291(5) 0.089(4) Uani 1 1 d . . . . .
H18A H 0.670193 0.114157 0.502794 0.133 Uiso 1 1 calc R U . . .
H18B H 0.758358 0.133038 0.529244 0.133 Uiso 1 1 calc R U . . .
H18C H 0.689247 0.200171 0.522790 0.133 Uiso 1 1 calc R U . . .
C19 C 0.5670(5) 0.1443(5) 0.5820(3) 0.0475(18) Uani 1 1 d . . . . .
H19A H 0.560038 0.199770 0.574502 0.071 Uiso 1 1 calc R U . . .
H19B H 0.545297 0.133529 0.615631 0.071 Uiso 1 1 calc R U . . .
H19C H 0.535710 0.113312 0.557533 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5778(5) -0.1658(7) 0.5611(4) 0.034(3) Uani 0.76(3) 1 d D U P A 1
H20 H 0.585996 -0.211117 0.584062 0.041 Uiso 0.76(3) 1 calc R U P A 1
C20' C 0.5716(10) -0.1303(12) 0.5413(8) 0.023(7) Uani 0.24(3) 1 d D U P A 2
H20' H 0.562773 -0.085606 0.517993 0.028 Uiso 0.24(3) 1 calc R U P A 2
C21 C 0.4870(4) -0.1444(5) 0.5628(3) 0.0433(17) Uani 1 1 d D . . . .
H21A H 0.477606 -0.097535 0.542679 0.065 Uiso 0.76(3) 1 calc R U P A 1
H21B H 0.470344 -0.134318 0.597452 0.065 Uiso 0.76(3) 1 calc R U P A 1
H21C H 0.453123 -0.187311 0.549340 0.065 Uiso 0.76(3) 1 calc R U P A 1
H21D H 0.445825 -0.150110 0.535708 0.065 Uiso 0.24(3) 1 calc R U P A 2
H21E H 0.470979 -0.100351 0.584015 0.065 Uiso 0.24(3) 1 calc R U P A 2
H21F H 0.488065 -0.192144 0.582840 0.065 Uiso 0.24(3) 1 calc R U P A 2
C22 C 0.6079(5) -0.1903(6) 0.5100(3) 0.059(2) Uani 1 1 d D . . . .
H22A H 0.611680 -0.144484 0.488291 0.089 Uiso 0.76(3) 1 calc R U P A 1
H22B H 0.568079 -0.227707 0.495667 0.089 Uiso 0.76(3) 1 calc R U P A 1
H22C H 0.663663 -0.214541 0.512881 0.089 Uiso 0.76(3) 1 calc R U P A 1
H22D H 0.565767 -0.208124 0.485822 0.089 Uiso 0.24(3) 1 calc R U P A 2
H22E H 0.625869 -0.234169 0.530856 0.089 Uiso 0.24(3) 1 calc R U P A 2
H22F H 0.656794 -0.169139 0.492157 0.089 Uiso 0.24(3) 1 calc R U P A 2
C23 C 0.8228(4) -0.0987(4) 0.6663(2) 0.0286(13) Uani 1 1 d . . . . .
H23 H 0.862249 -0.054799 0.673694 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8749(4) -0.1627(4) 0.6413(3) 0.0344(14) Uani 1 1 d . . . . .
H24A H 0.892494 -0.145359 0.607992 0.052 Uiso 1 1 calc R U . . .
H24B H 0.840693 -0.209986 0.638202 0.052 Uiso 1 1 calc R U . . .
H24C H 0.924869 -0.173788 0.661611 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7868(5) -0.1260(4) 0.7166(3) 0.0390(15) Uani 1 1 d . . . . .
H25A H 0.748195 -0.169681 0.711016 0.058 Uiso 1 1 calc R U . . .
H25B H 0.756138 -0.082990 0.732392 0.058 Uiso 1 1 calc R U . . .
H25C H 0.832995 -0.142632 0.738391 0.058 Uiso 1 1 calc R U . . .
C26 C 1.0716(4) 0.1351(3) 0.6270(2) 0.0230(11) Uani 1 1 d . . . . .
C27 C 1.0816(4) 0.1932(3) 0.6636(2) 0.0252(11) Uani 1 1 d . . . . .
C28 C 1.1490(4) 0.2444(4) 0.6592(2) 0.0287(12) Uani 1 1 d . . . . .
H28 H 1.157017 0.282363 0.684610 0.034 Uiso 1 1 calc R U . . .
C29 C 1.2048(4) 0.2428(4) 0.6197(2) 0.0281(12) Uani 1 1 d . . . . .
C30 C 1.1917(4) 0.1869(4) 0.5825(2) 0.0282(12) Uani 1 1 d . . . . .
H30 H 1.228650 0.185384 0.554592 0.034 Uiso 1 1 calc R U . . .
C31 C 1.1263(4) 0.1335(4) 0.5853(2) 0.0263(12) Uani 1 1 d . . . . .
C32 C 1.0205(4) 0.2051(4) 0.7069(2) 0.0269(12) Uani 1 1 d . . . . .
H32 H 0.973999 0.166245 0.702954 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9804(4) 0.2863(4) 0.7051(3) 0.0349(14) Uani 1 1 d . . . . .
H33A H 0.954861 0.294710 0.672198 0.052 Uiso 1 1 calc R U . . .
H33B H 1.023854 0.325832 0.710997 0.052 Uiso 1 1 calc R U . . .
H33C H 0.936858 0.290329 0.730972 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0602(4) 0.1915(4) 0.7580(2) 0.0304(13) Uani 1 1 d . . . . .
H34A H 1.077841 0.136960 0.760860 0.046 Uiso 1 1 calc R U . . .
H34B H 1.018956 0.203287 0.784217 0.046 Uiso 1 1 calc R U . . .
H34C H 1.109481 0.225404 0.761926 0.046 Uiso 1 1 calc R U . . .
C35 C 1.2803(4) 0.2969(4) 0.6158(3) 0.0397(16) Uani 1 1 d . . . . .
H35 H 1.305823 0.289306 0.582009 0.048 Uiso 1 1 calc R U . . .
C36 C 1.2542(6) 0.3816(5) 0.6199(4) 0.054(2) Uani 1 1 d . . . . .
H36A H 1.304190 0.414856 0.617456 0.080 Uiso 1 1 calc R U . . .
H36B H 1.226437 0.390340 0.652175 0.080 Uiso 1 1 calc R U . . .
H36C H 1.214976 0.394304 0.592816 0.080 Uiso 1 1 calc R U . . .
C37 C 1.3475(6) 0.2777(6) 0.6543(5) 0.067(3) Uani 1 1 d . . . . .
H37A H 1.369007 0.225057 0.648276 0.101 Uiso 1 1 calc R U . . .
H37B H 1.323122 0.280572 0.687858 0.101 Uiso 1 1 calc R U . . .
H37C H 1.393895 0.315198 0.651484 0.101 Uiso 1 1 calc R U . . .
C38 C 1.1117(4) 0.0778(4) 0.5414(2) 0.0339(14) Uani 1 1 d . . . . .
H38 H 1.092555 0.026994 0.555726 0.041 Uiso 1 1 calc R U . . .
C39 C 1.1901(6) 0.0610(5) 0.5098(3) 0.051(2) Uani 1 1 d . . . . .
H39A H 1.176975 0.020828 0.485057 0.076 Uiso 1 1 calc R U . . .
H39B H 1.235731 0.042834 0.531579 0.076 Uiso 1 1 calc R U . . .
H39C H 1.207733 0.108747 0.492714 0.076 Uiso 1 1 calc R U . . .
C40 C 1.0407(5) 0.1078(5) 0.5085(3) 0.0458(18) Uani 1 1 d . . . . .
H40A H 1.057285 0.157645 0.493572 0.069 Uiso 1 1 calc R U . . .
H40B H 0.989810 0.115209 0.528718 0.069 Uiso 1 1 calc R U . . .
H40C H 1.029142 0.070054 0.481892 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.149(6) . ?
Sb1 C11 2.196(6) . ?
Sb1 Sb2 2.7991(6) . ?
Sb2 C9 2.153(6) . ?
Sb2 C26 2.192(6) . ?
C1 C2 1.391(9) . ?
C1 C10 1.440(8) . ?
C2 C3 1.393(10) . ?
C3 C4 1.349(12) . ?
C4 C5 1.424(10) . ?
C5 C6 1.411(10) . ?
C5 C10 1.422(8) . ?
C6 C7 1.373(12) . ?
C7 C8 1.401(10) . ?
C8 C9 1.392(8) . ?
C9 C10 1.426(8) . ?
C11 C16 1.409(9) . ?
C11 C12 1.411(9) . ?
C12 C13 1.391(10) . ?
C12 C17 1.539(10) . ?
C13 C14 1.391(12) . ?
C14 C15 1.369(11) . ?
C14 C20' 1.54(2) . ?
C14 C20 1.554(10) . ?
C15 C16 1.397(9) . ?
C16 C23 1.511(9) . ?
C17 C19 1.520(11) . ?
C17 C18 1.526(13) . ?
C20 C21 1.487(10) . ?
C20 C22 1.508(10) . ?
C20' C22 1.447(14) . ?
C20' C21 1.480(14) . ?
C23 C24 1.530(9) . ?
C23 C25 1.534(9) . ?
C26 C27 1.408(8) . ?
C26 C31 1.411(8) . ?
C27 C28 1.390(8) . ?
C27 C32 1.525(8) . ?
C28 C29 1.380(9) . ?
C29 C30 1.397(9) . ?
C29 C35 1.520(9) . ?
C30 C31 1.387(9) . ?
C31 C38 1.535(8) . ?
C32 C34 1.524(8) . ?
C32 C33 1.535(9) . ?
C35 C36 1.517(11) . ?
C35 C37 1.518(12) . ?
C38 C40 1.520(10) . ?
C38 C39 1.530(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
C1 Sb1 C11 100.7(2) . . ?
C1 Sb1 Sb2 86.18(16) . . ?
C11 Sb1 Sb2 100.81(17) . . ?
C9 Sb2 C26 99.9(2) . . ?
C9 Sb2 Sb1 85.91(15) . . ?
C26 Sb2 Sb1 102.91(15) . . ?
C2 C1 C10 119.1(6) . . ?
C2 C1 Sb1 118.4(5) . . ?
C10 C1 Sb1 122.3(4) . . ?
C1 C2 C3 122.0(6) . . ?
C4 C3 C2 120.1(6) . . ?
C3 C4 C5 121.0(6) . . ?
C6 C5 C10 118.3(6) . . ?
C6 C5 C4 121.8(6) . . ?
C10 C5 C4 119.8(6) . . ?
C7 C6 C5 121.8(6) . . ?
C6 C7 C8 119.6(6) . . ?
C9 C8 C7 121.2(6) . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 Sb2 118.0(5) . . ?
C10 C9 Sb2 122.9(4) . . ?
C5 C10 C9 119.8(5) . . ?
C5 C10 C1 117.9(5) . . ?
C9 C10 C1 122.2(5) . . ?
C16 C11 C12 119.0(6) . . ?
C16 C11 Sb1 124.5(4) . . ?
C12 C11 Sb1 116.4(5) . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 C17 119.2(6) . . ?
C11 C12 C17 122.0(6) . . ?
C14 C13 C12 122.6(7) . . ?
C15 C14 C13 117.8(6) . . ?
C15 C14 C20' 143.2(11) . . ?
C13 C14 C20' 98.2(11) . . ?
C15 C14 C20 115.6(8) . . ?
C13 C14 C20 126.5(8) . . ?
C14 C15 C16 122.2(7) . . ?
C15 C16 C11 119.5(6) . . ?
C15 C16 C23 116.8(6) . . ?
C11 C16 C23 123.7(5) . . ?
C19 C17 C18 111.1(7) . . ?
C19 C17 C12 113.1(6) . . ?
C18 C17 C12 110.1(8) . . ?
C21 C20 C22 113.8(8) . . ?
C21 C20 C14 112.0(7) . . ?
C22 C20 C14 108.4(7) . . ?
C22 C20' C21 118.0(13) . . ?
C22 C20' C14 112.2(13) . . ?
C21 C20' C14 113.0(12) . . ?
C16 C23 C24 112.3(5) . . ?
C16 C23 C25 112.1(5) . . ?
C24 C23 C25 111.4(5) . . ?
C27 C26 C31 119.6(5) . . ?
C27 C26 Sb2 124.5(4) . . ?
C31 C26 Sb2 115.4(4) . . ?
C28 C27 C26 118.5(5) . . ?
C28 C27 C32 117.9(5) . . ?
C26 C27 C32 123.6(5) . . ?
C29 C28 C27 123.0(6) . . ?
C28 C29 C30 117.7(6) . . ?
C28 C29 C35 123.0(6) . . ?
C30 C29 C35 119.3(6) . . ?
C31 C30 C29 121.8(6) . . ?
C30 C31 C26 119.3(5) . . ?
C30 C31 C38 118.9(5) . . ?
C26 C31 C38 121.7(5) . . ?
C34 C32 C27 113.5(5) . . ?
C34 C32 C33 109.8(5) . . ?
C27 C32 C33 111.2(5) . . ?
C36 C35 C37 110.5(7) . . ?
C36 C35 C29 111.5(6) . . ?
C37 C35 C29 112.1(6) . . ?
C40 C38 C39 110.3(6) . . ?
C40 C38 C31 110.1(6) . . ?
C39 C38 C31 114.7(6) . . ?

_refine_diff_density_max         3.216
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.197



# start Validation Reply Form
_vrf_PLAT971_alf_155m            
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Bi1             6.07 eA-3  
RESPONSE: Absorption. For details see SI
;
_vrf_PLAT971_alf_121_dm          
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From C23_1           2.76 eA-3  
RESPONSE: Fourier truncation. For details see SI
;
_vrf_PLAT971_alf_146_bm          
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Sb1             3.29 eA-3  
RESPONSE: Absorption. For details see SI
;
# 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_alf_121_dm

_database_code_depnum_ccdc_archive 'CCDC 2157420'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H75 B F20 Sb2'
_chemical_formula_weight         1658.70

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   14.118(3)
_cell_length_b                   15.623(3)
_cell_length_c                   17.104(3)
_cell_angle_alpha                82.723(8)
_cell_angle_beta                 80.545(8)
_cell_angle_gamma                78.391(8)
_cell_volume                     3627.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9141
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      33.46

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            230758
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         33.920
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28346
_reflns_number_gt                24467
_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       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An iso propyl group is disordered over two positions. Its bond lengths and
 angles were restrained to be equal (SADI) and RIGU and SIMU restraints were
 applied to ist atoms' anisotropic displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+4.4685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28346
_refine_ls_number_parameters     958
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.126
_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_1 Sb 0.42520(2) 0.25937(2) 0.23975(2) 0.01367(2) Uani 1 1 d . . . . .
Sb2_1 Sb 0.27412(2) 0.16302(2) 0.27823(2) 0.01726(2) Uani 1 1 d . . . . .
C1_1 C 0.52159(11) 0.15094(10) 0.19073(9) 0.0172(2) Uani 1 1 d . . . . .
C2_1 C 0.49171(12) 0.06808(10) 0.21288(9) 0.0179(3) Uani 1 1 d . . . . .
C3_1 C 0.39569(12) 0.05745(10) 0.25024(9) 0.0194(3) Uani 1 1 d . . . . .
C4_1 C 0.37612(15) -0.02601(11) 0.27286(11) 0.0263(3) Uani 1 1 d . . . . .
H4_1 H 0.312532 -0.032940 0.297950 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.44882(18) -0.10114(12) 0.25937(12) 0.0335(4) Uani 1 1 d . . . . .
H5_1 H 0.434532 -0.157880 0.277147 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.53938(17) -0.09264(12) 0.22098(12) 0.0330(4) Uani 1 1 d . . . . .
H6_1 H 0.587355 -0.143723 0.211220 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.56309(14) -0.00852(11) 0.19534(10) 0.0242(3) Uani 1 1 d . . . . .
C8_1 C 0.65586(14) 0.00090(13) 0.15284(11) 0.0293(4) Uani 1 1 d . . . . .
H8_1 H 0.703281 -0.050210 0.141884 0.035 Uiso 1 1 calc R U . . .
C9_1 C 0.67898(13) 0.08157(13) 0.12717(11) 0.0279(3) Uani 1 1 d . . . . .
H9_1 H 0.740325 0.086292 0.096102 0.033 Uiso 1 1 calc R U . . .
C10_1 C 0.61111(12) 0.15780(11) 0.14712(10) 0.0216(3) Uani 1 1 d . . . . .
H10_1 H 0.627308 0.214062 0.130367 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.44654(10) 0.38253(9) 0.17637(9) 0.0156(2) Uani 1 1 d . . . . .
C12_1 C 0.37308(11) 0.43243(10) 0.13452(9) 0.0178(2) Uani 1 1 d . . . . .
C13_1 C 0.37608(12) 0.52110(10) 0.11266(11) 0.0221(3) Uani 1 1 d . . . . .
H13_1 H 0.326065 0.555977 0.085366 0.026 Uiso 1 1 calc R U . . .
C14_1 C 0.44985(12) 0.56025(10) 0.12947(10) 0.0204(3) Uani 1 1 d . . . . .
C15_1 C 0.52477(11) 0.50739(10) 0.16612(10) 0.0203(3) Uani 1 1 d . . . . .
H15_1 H 0.577532 0.532632 0.174866 0.024 Uiso 1 1 calc R U . . .
C16_1 C 0.52553(10) 0.41834(10) 0.19068(9) 0.0164(2) Uani 1 1 d . . . . .
C17_1 C 0.29241(12) 0.39471(10) 0.11017(10) 0.0209(3) Uani 1 1 d . . . . .
H17_1 H 0.307579 0.329471 0.122063 0.025 Uiso 1 1 calc R U . . .
C18_1 C 0.19258(13) 0.42809(14) 0.15661(13) 0.0307(4) Uani 1 1 d . . . . .
H18A_1 H 0.177574 0.492327 0.148259 0.046 Uiso 1 1 calc R U . . .
H18B_1 H 0.193541 0.409730 0.213475 0.046 Uiso 1 1 calc R U . . .
H18C_1 H 0.142557 0.403657 0.137922 0.046 Uiso 1 1 calc R U . . .
C19_1 C 0.28859(15) 0.41488(14) 0.02077(12) 0.0308(4) Uani 1 1 d . . . . .
H19A_1 H 0.354253 0.398605 -0.008571 0.046 Uiso 1 1 calc R U . . .
H19B_1 H 0.264504 0.477759 0.008720 0.046 Uiso 1 1 calc R U . . .
H19C_1 H 0.244572 0.381208 0.004859 0.046 Uiso 1 1 calc R U . . .
C20_1 C 0.44757(14) 0.65809(11) 0.11204(13) 0.0284(4) Uani 1 1 d . . . . .
H20_1 H 0.516016 0.668242 0.107863 0.034 Uiso 1 1 calc R U . . .
C21_1 C 0.3867(2) 0.70536(14) 0.18169(16) 0.0450(6) Uani 1 1 d . . . . .
H21A_1 H 0.385706 0.768609 0.170658 0.068 Uiso 1 1 calc R U . . .
H21B_1 H 0.415522 0.683526 0.230427 0.068 Uiso 1 1 calc R U . . .
H21C_1 H 0.319769 0.694258 0.188675 0.068 Uiso 1 1 calc R U . . .
C22_1 C 0.40972(18) 0.69629(14) 0.03403(15) 0.0393(5) Uani 1 1 d . . . . .
H22A_1 H 0.447447 0.663197 -0.009448 0.059 Uiso 1 1 calc R U . . .
H22B_1 H 0.416749 0.757980 0.023067 0.059 Uiso 1 1 calc R U . . .
H22C_1 H 0.340647 0.692248 0.038340 0.059 Uiso 1 1 calc R U . . .
C23_1 C 0.61362(11) 0.36613(10) 0.22705(10) 0.0188(3) Uani 1 1 d . . . . .
H23_1 H 0.601963 0.304815 0.242592 0.023 Uiso 1 1 calc R U . . .
C24_1 C 0.70528(12) 0.36183(13) 0.16468(12) 0.0286(3) Uani 1 1 d . . . . .
H24A_1 H 0.692111 0.342925 0.115670 0.043 Uiso 1 1 calc R U . . .
H24B_1 H 0.759144 0.319779 0.185140 0.043 Uiso 1 1 calc R U . . .
H24C_1 H 0.723233 0.420022 0.153323 0.043 Uiso 1 1 calc R U . . .
C25_1 C 0.62864(15) 0.40272(13) 0.30154(12) 0.0292(4) Uani 1 1 d . . . . .
H25A_1 H 0.639126 0.463295 0.288159 0.044 Uiso 1 1 calc R U . . .
H25B_1 H 0.685823 0.366746 0.322709 0.044 Uiso 1 1 calc R U . . .
H25C_1 H 0.570657 0.401657 0.341718 0.044 Uiso 1 1 calc R U . . .
C26_1 C 0.44534(10) 0.27466(10) 0.35856(9) 0.0160(2) Uani 1 1 d . . . . .
C27_1 C 0.37605(11) 0.34116(10) 0.39572(9) 0.0181(3) Uani 1 1 d . . . . .
C28_1 C 0.38620(13) 0.35766(11) 0.47175(10) 0.0229(3) Uani 1 1 d . . . . .
H28_1 H 0.341367 0.403623 0.496574 0.027 Uiso 1 1 calc R U . . .
C29_1 C 0.45983(13) 0.30899(12) 0.51237(10) 0.0228(3) Uani 1 1 d . . . . .
C30_1 C 0.52455(12) 0.24217(12) 0.47539(10) 0.0224(3) Uani 1 1 d . . . . .
H30_1 H 0.573909 0.207516 0.503520 0.027 Uiso 1 1 calc R U . . .
C31_1 C 0.52019(11) 0.22368(10) 0.39842(9) 0.0181(3) Uani 1 1 d . . . . .
C32_1 C 0.28966(11) 0.39513(11) 0.35859(10) 0.0206(3) Uani 1 1 d . . . . .
H32_1 H 0.291654 0.373157 0.305809 0.025 Uiso 1 1 calc R U . . .
C33_1 C 0.19258(14) 0.38112(16) 0.40892(14) 0.0352(4) Uani 1 1 d . . . . .
H33A_1 H 0.138319 0.410756 0.380476 0.053 Uiso 1 1 calc R U . . .
H33B_1 H 0.186060 0.405519 0.459985 0.053 Uiso 1 1 calc R U . . .
H33C_1 H 0.191323 0.318145 0.418449 0.053 Uiso 1 1 calc R U . . .
C34_1 C 0.29557(15) 0.49276(12) 0.34283(13) 0.0303(4) Uani 1 1 d . . . . .
H34A_1 H 0.356412 0.499795 0.307852 0.045 Uiso 1 1 calc R U . . .
H34B_1 H 0.294333 0.516557 0.393403 0.045 Uiso 1 1 calc R U . . .
H34C_1 H 0.239733 0.524412 0.317167 0.045 Uiso 1 1 calc R U . . .
C35_1 C 0.47211(15) 0.32856(13) 0.59445(10) 0.0279(3) Uani 1 1 d . . . . .
H35_1 H 0.523122 0.280352 0.614419 0.033 Uiso 1 1 calc R U . . .
C36_1 C 0.3806(2) 0.3294(2) 0.65390(13) 0.0497(7) Uani 1 1 d . . . . .
H36A_1 H 0.329316 0.377114 0.637034 0.075 Uiso 1 1 calc R U . . .
H36B_1 H 0.394158 0.338411 0.706343 0.075 Uiso 1 1 calc R U . . .
H36C_1 H 0.358817 0.273173 0.656996 0.075 Uiso 1 1 calc R U . . .
C37_1 C 0.50971(19) 0.41336(18) 0.58988(13) 0.0424(5) Uani 1 1 d . . . . .
H37A_1 H 0.570608 0.410321 0.552527 0.064 Uiso 1 1 calc R U . . .
H37B_1 H 0.521995 0.422267 0.642760 0.064 Uiso 1 1 calc R U . . .
H37C_1 H 0.460903 0.462456 0.571410 0.064 Uiso 1 1 calc R U . . .
C38_1 C 0.59403(12) 0.14771(11) 0.36496(10) 0.0226(3) Uani 1 1 d . . . . .
H38_1 H 0.590206 0.151301 0.306740 0.027 Uiso 1 1 calc R U . . .
C39_1 C 0.56674(15) 0.05983(12) 0.40295(13) 0.0319(4) Uani 1 1 d . . . . .
H39A_1 H 0.499897 0.058264 0.395139 0.048 Uiso 1 1 calc R U . . .
H39B_1 H 0.570916 0.053676 0.460083 0.048 Uiso 1 1 calc R U . . .
H39C_1 H 0.611984 0.011487 0.377868 0.048 Uiso 1 1 calc R U . . .
C40_1 C 0.69946(14) 0.15122(14) 0.37344(13) 0.0328(4) Uani 1 1 d . . . . .
H40A_1 H 0.744049 0.103834 0.346488 0.049 Uiso 1 1 calc R U . . .
H40B_1 H 0.706805 0.144111 0.430014 0.049 Uiso 1 1 calc R U . . .
H40C_1 H 0.714987 0.207952 0.349254 0.049 Uiso 1 1 calc R U . . .
C41_1 C 0.19252(11) 0.18981(10) 0.17802(9) 0.0181(3) Uani 1 1 d . . . . .
C42_1 C 0.09218(12) 0.22603(11) 0.19908(10) 0.0203(3) Uani 1 1 d . . . . .
C43_1 C 0.03569(12) 0.25654(11) 0.13835(10) 0.0225(3) Uani 1 1 d . . . . .
H43_1 H -0.031366 0.281189 0.152001 0.027 Uiso 1 1 calc R U . . .
C44_1 C 0.07397(12) 0.25221(11) 0.05837(10) 0.0218(3) Uani 1 1 d . . . . .
C45_1 C 0.17073(12) 0.21202(12) 0.03950(10) 0.0222(3) Uani 1 1 d . . . . .
H45_1 H 0.196619 0.205805 -0.014792 0.027 Uiso 1 1 calc R U . . .
C46_1 C 0.23134(11) 0.18040(10) 0.09771(9) 0.0188(3) Uani 1 1 d . . . . .
C47_1 C 0.04386(13) 0.22908(13) 0.28544(10) 0.0257(3) Uani 1 1 d D U . . .
H47_1 H 0.089930 0.248255 0.315302 0.031 Uiso 0.890(5) 1 calc R U P A 1
H47'_1 H 0.091193 0.190807 0.318429 0.031 Uiso 0.110(5) 1 calc R U P A 2
C48_1 C 0.02971(19) 0.13881(16) 0.32221(15) 0.0359(6) Uani 0.890(5) 1 d D U P A
1
H48A_1 H -0.018872 0.119578 0.296947 0.054 Uiso 0.890(5) 1 calc R U P A 1
H48B_1 H 0.006875 0.140599 0.379372 0.054 Uiso 0.890(5) 1 calc R U P A 1
H48C_1 H 0.091912 0.097556 0.314206 0.054 Uiso 0.890(5) 1 calc R U P A 1
C49_1 C -0.05337(19) 0.29423(19) 0.29732(15) 0.0412(7) Uani 0.890(5) 1 d D U P
A 1
H49A_1 H -0.044715 0.351792 0.270048 0.062 Uiso 0.890(5) 1 calc R U P A 1
H49B_1 H -0.074287 0.299474 0.354320 0.062 Uiso 0.890(5) 1 calc R U P A 1
H49C_1 H -0.103125 0.272988 0.275157 0.062 Uiso 0.890(5) 1 calc R U P A 1
C48'_1 C -0.0484(17) 0.1834(18) 0.2962(13) 0.053(7) Uani 0.110(5) 1 d D U P A 2
H48D_1 H -0.070528 0.170601 0.353091 0.080 Uiso 0.110(5) 1 calc R U P A 2
H48E_1 H -0.030744 0.128555 0.270651 0.080 Uiso 0.110(5) 1 calc R U P A 2
H48F_1 H -0.100957 0.222724 0.271549 0.080 Uiso 0.110(5) 1 calc R U P A 2
C49'_1 C 0.017(3) 0.3138(16) 0.320(2) 0.092(12) Uani 0.110(5) 1 d D U P A 2
H49D_1 H 0.075406 0.339634 0.316226 0.139 Uiso 0.110(5) 1 calc R U P A 2
H49E_1 H -0.011803 0.304719 0.375490 0.139 Uiso 0.110(5) 1 calc R U P A 2
H49F_1 H -0.030682 0.353436 0.289829 0.139 Uiso 0.110(5) 1 calc R U P A 2
C50_1 C 0.01319(13) 0.29300(13) -0.00685(11) 0.0269(3) Uani 1 1 d . . . . .
H50_1 H 0.051502 0.275492 -0.058763 0.032 Uiso 1 1 calc R U . . .
C51_1 C -0.08396(18) 0.26177(19) 0.00247(15) 0.0443(6) Uani 1 1 d . . . . .
H51A_1 H -0.117548 0.286466 -0.043378 0.066 Uiso 1 1 calc R U . . .
H51B_1 H -0.124738 0.281239 0.051410 0.066 Uiso 1 1 calc R U . . .
H51C_1 H -0.072071 0.197525 0.005353 0.066 Uiso 1 1 calc R U . . .
C52_1 C -0.0032(2) 0.39223(16) -0.01014(18) 0.0503(6) Uani 1 1 d . . . . .
H52A_1 H 0.059964 0.411253 -0.017538 0.075 Uiso 1 1 calc R U . . .
H52B_1 H -0.041792 0.411338 0.039757 0.075 Uiso 1 1 calc R U . . .
H52C_1 H -0.038474 0.418243 -0.054777 0.075 Uiso 1 1 calc R U . . .
C53_1 C 0.33434(12) 0.13301(11) 0.07294(10) 0.0215(3) Uani 1 1 d . . . . .
H53_1 H 0.373705 0.137715 0.115250 0.026 Uiso 1 1 calc R U . . .
C54_1 C 0.33494(16) 0.03485(13) 0.07032(13) 0.0321(4) Uani 1 1 d . . . . .
H54A_1 H 0.300012 0.027526 0.027314 0.048 Uiso 1 1 calc R U . . .
H54B_1 H 0.302631 0.011146 0.121274 0.048 Uiso 1 1 calc R U . . .
H54C_1 H 0.402552 0.003343 0.060691 0.048 Uiso 1 1 calc R U . . .
C55_1 C 0.38559(14) 0.17040(15) -0.00611(12) 0.0324(4) Uani 1 1 d . . . . .
H55A_1 H 0.352035 0.162262 -0.049688 0.049 Uiso 1 1 calc R U . . .
H55B_1 H 0.453627 0.139720 -0.014830 0.049 Uiso 1 1 calc R U . . .
H55C_1 H 0.383924 0.233157 -0.004430 0.049 Uiso 1 1 calc R U . . .
F12_2 F 0.00462(8) 0.95522(8) 0.37500(7) 0.0304(2) Uani 1 1 d . . . . .
F13_2 F -0.11042(10) 1.04550(8) 0.48845(8) 0.0360(3) Uani 1 1 d . . . . .
F14_2 F -0.28137(10) 0.99634(9) 0.55787(7) 0.0375(3) Uani 1 1 d . . . . .
F15_2 F -0.33299(9) 0.85358(9) 0.51227(8) 0.0372(3) Uani 1 1 d . . . . .
F16_2 F -0.22070(8) 0.76252(8) 0.40019(7) 0.0297(2) Uani 1 1 d . . . . .
F21_2 F 0.17760(9) 0.85610(9) 0.30716(8) 0.0366(3) Uani 1 1 d . . . . .
F22_2 F 0.29887(10) 0.79346(12) 0.40888(10) 0.0526(4) Uani 1 1 d . . . . .
F23_2 F 0.26304(12) 0.65971(13) 0.52358(10) 0.0595(5) Uani 1 1 d . . . . .
F24_2 F 0.09754(13) 0.59267(10) 0.53115(9) 0.0510(4) Uani 1 1 d . . . . .
F25_2 F -0.03187(9) 0.66077(9) 0.43289(8) 0.0355(3) Uani 1 1 d . . . . .
F31_2 F -0.12385(9) 0.99007(8) 0.25398(7) 0.0315(2) Uani 1 1 d . . . . .
F32_2 F -0.06607(11) 1.08359(9) 0.12243(9) 0.0422(3) Uani 1 1 d . . . . .
F33_2 F 0.09901(11) 1.02183(10) 0.02319(8) 0.0454(3) Uani 1 1 d . . . . .
F34_2 F 0.20497(10) 0.86039(10) 0.06168(8) 0.0415(3) Uani 1 1 d . . . . .
F35_2 F 0.14255(9) 0.76035(8) 0.19061(7) 0.0335(2) Uani 1 1 d . . . . .
F41_2 F -0.20105(8) 0.83999(7) 0.23967(7) 0.0286(2) Uani 1 1 d . . . . .
F42_2 F -0.27694(9) 0.73235(9) 0.16918(7) 0.0330(2) Uani 1 1 d . . . . .
F43_2 F -0.18977(11) 0.56099(10) 0.16275(9) 0.0456(3) Uani 1 1 d . . . . .
F44_2 F -0.01841(11) 0.50273(9) 0.22197(11) 0.0487(4) Uani 1 1 d . . . . .
F45_2 F 0.06303(9) 0.60896(8) 0.28689(9) 0.0366(3) Uani 1 1 d . . . . .
C11_2 C -0.10272(11) 0.85599(11) 0.37865(10) 0.0207(3) Uani 1 1 d . . . . .
C12_2 C -0.07912(12) 0.92779(12) 0.40720(10) 0.0230(3) Uani 1 1 d . . . . .
C13_2 C -0.13645(14) 0.97513(12) 0.46641(11) 0.0257(3) Uani 1 1 d . . . . .
C14_2 C -0.22281(14) 0.95025(12) 0.50164(10) 0.0270(3) Uani 1 1 d . . . . .
C15_2 C -0.24914(13) 0.87840(12) 0.47806(11) 0.0257(3) Uani 1 1 d . . . . .
C16_2 C -0.18928(12) 0.83250(11) 0.41828(10) 0.0229(3) Uani 1 1 d . . . . .
C21_2 C 0.06596(12) 0.76019(12) 0.36243(11) 0.0245(3) Uani 1 1 d . . . . .
C22_2 C 0.15227(13) 0.79078(14) 0.36074(11) 0.0288(3) Uani 1 1 d . . . . .
C23_2 C 0.21789(14) 0.75837(17) 0.41408(13) 0.0368(5) Uani 1 1 d . . . . .
C24_2 C 0.19996(16) 0.69220(17) 0.47162(13) 0.0400(5) Uani 1 1 d . . . . .
C25_2 C 0.11579(16) 0.65854(15) 0.47597(12) 0.0357(4) Uani 1 1 d . . . . .
C26_2 C 0.05108(14) 0.69386(13) 0.42297(11) 0.0285(3) Uani 1 1 d . . . . .
C31_2 C 0.00886(12) 0.87039(12) 0.23189(10) 0.0227(3) Uani 1 1 d . . . . .
C32_2 C -0.04151(13) 0.95322(12) 0.20930(11) 0.0248(3) Uani 1 1 d . . . . .
C33_2 C -0.01238(15) 1.00443(13) 0.14058(12) 0.0302(4) Uani 1 1 d . . . . .
C34_2 C 0.07071(16) 0.97370(15) 0.09076(12) 0.0331(4) Uani 1 1 d . . . . .
C35_2 C 0.12330(14) 0.89184(15) 0.10968(11) 0.0310(4) Uani 1 1 d . . . . .
C36_2 C 0.09052(13) 0.84187(13) 0.17759(11) 0.0260(3) Uani 1 1 d . . . . .
C41_2 C -0.06671(12) 0.73062(11) 0.27115(10) 0.0212(3) Uani 1 1 d . . . . .
C42_2 C -0.15260(12) 0.75641(11) 0.23718(10) 0.0223(3) Uani 1 1 d . . . . .
C43_2 C -0.19417(13) 0.70184(13) 0.20106(10) 0.0249(3) Uani 1 1 d . . . . .
C44_2 C -0.14995(14) 0.61542(13) 0.19687(12) 0.0300(4) Uani 1 1 d . . . . .
C45_2 C -0.06353(15) 0.58638(13) 0.22727(13) 0.0321(4) Uani 1 1 d . . . . .
C46_2 C -0.02346(13) 0.64372(12) 0.26185(12) 0.0265(3) Uani 1 1 d . . . . .
B1_2 B -0.02361(13) 0.80378(13) 0.31032(11) 0.0211(3) Uani 1 1 d . . . . .


_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_1 C1_1 2.1170(15) . ?
Sb1_1 C11_1 2.1367(15) . ?
Sb1_1 C26_1 2.1465(15) . ?
Sb1_1 Sb2_1 2.7980(4) . ?
Sb2_1 C3_1 2.1647(17) . ?
Sb2_1 C41_1 2.1708(16) . ?
C1_1 C10_1 1.375(2) . ?
C1_1 C2_1 1.428(2) . ?
C2_1 C7_1 1.430(2) . ?
C2_1 C3_1 1.433(2) . ?
C3_1 C4_1 1.381(2) . ?
C4_1 C5_1 1.411(3) . ?
C5_1 C6_1 1.362(3) . ?
C6_1 C7_1 1.419(3) . ?
C7_1 C8_1 1.415(3) . ?
C8_1 C9_1 1.366(3) . ?
C9_1 C10_1 1.410(2) . ?
C11_1 C12_1 1.405(2) . ?
C11_1 C16_1 1.411(2) . ?
C12_1 C13_1 1.396(2) . ?
C12_1 C17_1 1.519(2) . ?
C13_1 C14_1 1.393(2) . ?
C14_1 C15_1 1.389(2) . ?
C14_1 C20_1 1.515(2) . ?
C15_1 C16_1 1.400(2) . ?
C16_1 C23_1 1.522(2) . ?
C17_1 C18_1 1.527(3) . ?
C17_1 C19_1 1.529(3) . ?
C20_1 C22_1 1.525(3) . ?
C20_1 C21_1 1.528(3) . ?
C23_1 C25_1 1.522(2) . ?
C23_1 C24_1 1.532(2) . ?
C26_1 C31_1 1.406(2) . ?
C26_1 C27_1 1.412(2) . ?
C27_1 C28_1 1.392(2) . ?
C27_1 C32_1 1.519(2) . ?
C28_1 C29_1 1.388(2) . ?
C29_1 C30_1 1.385(2) . ?
C29_1 C35_1 1.518(2) . ?
C30_1 C31_1 1.397(2) . ?
C31_1 C38_1 1.517(2) . ?
C32_1 C34_1 1.532(2) . ?
C32_1 C33_1 1.534(3) . ?
C35_1 C36_1 1.506(3) . ?
C35_1 C37_1 1.512(3) . ?
C38_1 C40_1 1.531(3) . ?
C38_1 C39_1 1.536(3) . ?
C41_1 C46_1 1.407(2) . ?
C41_1 C42_1 1.421(2) . ?
C42_1 C43_1 1.391(2) . ?
C42_1 C47_1 1.524(2) . ?
C43_1 C44_1 1.391(2) . ?
C44_1 C45_1 1.388(2) . ?
C44_1 C50_1 1.517(2) . ?
C45_1 C46_1 1.397(2) . ?
C46_1 C53_1 1.512(2) . ?
C47_1 C49'_1 1.468(14) . ?
C47_1 C48_1 1.507(3) . ?
C47_1 C49_1 1.536(3) . ?
C47_1 C48'_1 1.581(13) . ?
C50_1 C52_1 1.516(3) . ?
C50_1 C51_1 1.524(3) . ?
C53_1 C55_1 1.530(3) . ?
C53_1 C54_1 1.538(3) . ?
F12_2 C12_2 1.3471(19) . ?
F13_2 C13_2 1.341(2) . ?
F14_2 C14_2 1.342(2) . ?
F15_2 C15_2 1.339(2) . ?
F16_2 C16_2 1.347(2) . ?
F21_2 C22_2 1.346(2) . ?
F22_2 C23_2 1.350(3) . ?
F23_2 C24_2 1.343(2) . ?
F24_2 C25_2 1.340(3) . ?
F25_2 C26_2 1.350(2) . ?
F31_2 C32_2 1.348(2) . ?
F32_2 C33_2 1.343(2) . ?
F33_2 C34_2 1.345(2) . ?
F34_2 C35_2 1.345(2) . ?
F35_2 C36_2 1.348(2) . ?
F41_2 C42_2 1.349(2) . ?
F42_2 C43_2 1.345(2) . ?
F43_2 C44_2 1.344(2) . ?
F44_2 C45_2 1.341(2) . ?
F45_2 C46_2 1.347(2) . ?
C11_2 C16_2 1.390(2) . ?
C11_2 C12_2 1.397(2) . ?
C11_2 B1_2 1.651(3) . ?
C12_2 C13_2 1.381(2) . ?
C13_2 C14_2 1.375(3) . ?
C14_2 C15_2 1.376(3) . ?
C15_2 C16_2 1.390(2) . ?
C21_2 C22_2 1.390(2) . ?
C21_2 C26_2 1.391(3) . ?
C21_2 B1_2 1.651(3) . ?
C22_2 C23_2 1.385(3) . ?
C23_2 C24_2 1.366(4) . ?
C24_2 C25_2 1.381(3) . ?
C25_2 C26_2 1.380(3) . ?
C31_2 C32_2 1.387(3) . ?
C31_2 C36_2 1.392(2) . ?
C31_2 B1_2 1.652(3) . ?
C32_2 C33_2 1.388(3) . ?
C33_2 C34_2 1.372(3) . ?
C34_2 C35_2 1.372(3) . ?
C35_2 C36_2 1.383(3) . ?
C41_2 C46_2 1.389(2) . ?
C41_2 C42_2 1.395(2) . ?
C41_2 B1_2 1.653(3) . ?
C42_2 C43_2 1.381(2) . ?
C43_2 C44_2 1.374(3) . ?
C44_2 C45_2 1.375(3) . ?
C45_2 C46_2 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Sb1_1 C11_1 113.07(6) . . ?
C1_1 Sb1_1 C26_1 113.33(6) . . ?
C11_1 Sb1_1 C26_1 102.86(6) . . ?
C1_1 Sb1_1 Sb2_1 91.26(4) . . ?
C11_1 Sb1_1 Sb2_1 137.25(4) . . ?
C26_1 Sb1_1 Sb2_1 98.29(4) . . ?
C3_1 Sb2_1 C41_1 107.08(6) . . ?
C3_1 Sb2_1 Sb1_1 80.51(4) . . ?
C41_1 Sb2_1 Sb1_1 106.31(4) . . ?
C10_1 C1_1 C2_1 121.81(14) . . ?
C10_1 C1_1 Sb1_1 122.65(12) . . ?
C2_1 C1_1 Sb1_1 115.24(11) . . ?
C1_1 C2_1 C7_1 116.93(15) . . ?
C1_1 C2_1 C3_1 124.35(14) . . ?
C7_1 C2_1 C3_1 118.72(14) . . ?
C4_1 C3_1 C2_1 119.49(15) . . ?
C4_1 C3_1 Sb2_1 114.95(13) . . ?
C2_1 C3_1 Sb2_1 125.54(11) . . ?
C3_1 C4_1 C5_1 121.21(18) . . ?
C6_1 C5_1 C4_1 120.26(17) . . ?
C5_1 C6_1 C7_1 120.91(17) . . ?
C8_1 C7_1 C6_1 121.29(16) . . ?
C8_1 C7_1 C2_1 119.49(16) . . ?
C6_1 C7_1 C2_1 119.22(17) . . ?
C9_1 C8_1 C7_1 121.71(16) . . ?
C8_1 C9_1 C10_1 119.52(17) . . ?
C1_1 C10_1 C9_1 120.20(16) . . ?
C12_1 C11_1 C16_1 121.53(13) . . ?
C12_1 C11_1 Sb1_1 119.49(10) . . ?
C16_1 C11_1 Sb1_1 117.86(10) . . ?
C13_1 C12_1 C11_1 117.90(14) . . ?
C13_1 C12_1 C17_1 118.45(14) . . ?
C11_1 C12_1 C17_1 123.63(13) . . ?
C14_1 C13_1 C12_1 122.31(15) . . ?
C15_1 C14_1 C13_1 118.04(14) . . ?
C15_1 C14_1 C20_1 120.11(14) . . ?
C13_1 C14_1 C20_1 121.81(15) . . ?
C14_1 C15_1 C16_1 122.53(14) . . ?
C15_1 C16_1 C11_1 117.45(13) . . ?
C15_1 C16_1 C23_1 117.79(13) . . ?
C11_1 C16_1 C23_1 124.69(13) . . ?
C12_1 C17_1 C18_1 112.18(14) . . ?
C12_1 C17_1 C19_1 111.04(14) . . ?
C18_1 C17_1 C19_1 109.83(15) . . ?
C14_1 C20_1 C22_1 113.24(16) . . ?
C14_1 C20_1 C21_1 109.45(17) . . ?
C22_1 C20_1 C21_1 110.68(18) . . ?
C16_1 C23_1 C25_1 112.69(14) . . ?
C16_1 C23_1 C24_1 109.82(14) . . ?
C25_1 C23_1 C24_1 110.89(14) . . ?
C31_1 C26_1 C27_1 121.05(13) . . ?
C31_1 C26_1 Sb1_1 124.31(11) . . ?
C27_1 C26_1 Sb1_1 114.64(10) . . ?
C28_1 C27_1 C26_1 118.27(14) . . ?
C28_1 C27_1 C32_1 117.59(14) . . ?
C26_1 C27_1 C32_1 124.14(13) . . ?
C29_1 C28_1 C27_1 122.00(15) . . ?
C30_1 C29_1 C28_1 118.30(15) . . ?
C30_1 C29_1 C35_1 119.85(16) . . ?
C28_1 C29_1 C35_1 121.84(16) . . ?
C29_1 C30_1 C31_1 122.66(15) . . ?
C30_1 C31_1 C26_1 117.67(14) . . ?
C30_1 C31_1 C38_1 117.72(14) . . ?
C26_1 C31_1 C38_1 124.57(14) . . ?
C27_1 C32_1 C34_1 112.48(14) . . ?
C27_1 C32_1 C33_1 111.18(15) . . ?
C34_1 C32_1 C33_1 111.43(15) . . ?
C36_1 C35_1 C37_1 110.98(19) . . ?
C36_1 C35_1 C29_1 113.21(16) . . ?
C37_1 C35_1 C29_1 110.91(16) . . ?
C31_1 C38_1 C40_1 113.30(15) . . ?
C31_1 C38_1 C39_1 110.32(15) . . ?
C40_1 C38_1 C39_1 110.94(15) . . ?
C46_1 C41_1 C42_1 120.11(14) . . ?
C46_1 C41_1 Sb2_1 126.25(11) . . ?
C42_1 C41_1 Sb2_1 113.47(11) . . ?
C43_1 C42_1 C41_1 118.42(15) . . ?
C43_1 C42_1 C47_1 119.20(15) . . ?
C41_1 C42_1 C47_1 122.33(15) . . ?
C44_1 C43_1 C42_1 122.29(15) . . ?
C45_1 C44_1 C43_1 118.18(15) . . ?
C45_1 C44_1 C50_1 120.58(15) . . ?
C43_1 C44_1 C50_1 121.21(15) . . ?
C44_1 C45_1 C46_1 122.19(15) . . ?
C45_1 C46_1 C41_1 118.61(14) . . ?
C45_1 C46_1 C53_1 119.11(14) . . ?
C41_1 C46_1 C53_1 122.19(14) . . ?
C49'_1 C47_1 C42_1 119.2(13) . . ?
C48_1 C47_1 C42_1 110.66(16) . . ?
C48_1 C47_1 C49_1 109.91(19) . . ?
C42_1 C47_1 C49_1 114.42(16) . . ?
C49'_1 C47_1 C48'_1 110.0(14) . . ?
C42_1 C47_1 C48'_1 107.9(8) . . ?
C52_1 C50_1 C44_1 109.80(17) . . ?
C52_1 C50_1 C51_1 110.6(2) . . ?
C44_1 C50_1 C51_1 113.11(16) . . ?
C46_1 C53_1 C55_1 115.00(15) . . ?
C46_1 C53_1 C54_1 109.91(14) . . ?
C55_1 C53_1 C54_1 109.85(15) . . ?
C16_2 C11_2 C12_2 113.55(15) . . ?
C16_2 C11_2 B1_2 127.48(15) . . ?
C12_2 C11_2 B1_2 118.69(14) . . ?
F12_2 C12_2 C13_2 116.09(15) . . ?
F12_2 C12_2 C11_2 119.08(15) . . ?
C13_2 C12_2 C11_2 124.82(16) . . ?
F13_2 C13_2 C14_2 119.95(17) . . ?
F13_2 C13_2 C12_2 121.23(17) . . ?
C14_2 C13_2 C12_2 118.80(17) . . ?
F14_2 C14_2 C13_2 120.21(18) . . ?
F14_2 C14_2 C15_2 120.36(17) . . ?
C13_2 C14_2 C15_2 119.42(16) . . ?
F15_2 C15_2 C14_2 119.78(16) . . ?
F15_2 C15_2 C16_2 120.27(17) . . ?
C14_2 C15_2 C16_2 119.95(16) . . ?
F16_2 C16_2 C15_2 115.47(15) . . ?
F16_2 C16_2 C11_2 121.15(15) . . ?
C15_2 C16_2 C11_2 123.38(16) . . ?
C22_2 C21_2 C26_2 113.82(17) . . ?
C22_2 C21_2 B1_2 126.72(17) . . ?
C26_2 C21_2 B1_2 118.79(15) . . ?
F21_2 C22_2 C23_2 114.62(17) . . ?
F21_2 C22_2 C21_2 121.95(17) . . ?
C23_2 C22_2 C21_2 123.4(2) . . ?
F22_2 C23_2 C24_2 120.67(19) . . ?
F22_2 C23_2 C22_2 119.2(2) . . ?
C24_2 C23_2 C22_2 120.1(2) . . ?
F23_2 C24_2 C23_2 120.9(2) . . ?
F23_2 C24_2 C25_2 119.9(2) . . ?
C23_2 C24_2 C25_2 119.23(18) . . ?
F24_2 C25_2 C26_2 120.8(2) . . ?
F24_2 C25_2 C24_2 120.19(19) . . ?
C26_2 C25_2 C24_2 119.0(2) . . ?
F25_2 C26_2 C25_2 115.97(18) . . ?
F25_2 C26_2 C21_2 119.62(16) . . ?
C25_2 C26_2 C21_2 124.40(19) . . ?
C32_2 C31_2 C36_2 113.49(16) . . ?
C32_2 C31_2 B1_2 126.62(15) . . ?
C36_2 C31_2 B1_2 119.73(16) . . ?
F31_2 C32_2 C31_2 121.37(16) . . ?
F31_2 C32_2 C33_2 114.89(17) . . ?
C31_2 C32_2 C33_2 123.74(17) . . ?
F32_2 C33_2 C34_2 120.02(18) . . ?
F32_2 C33_2 C32_2 120.04(19) . . ?
C34_2 C33_2 C32_2 119.94(19) . . ?
F33_2 C34_2 C33_2 120.7(2) . . ?
F33_2 C34_2 C35_2 120.3(2) . . ?
C33_2 C34_2 C35_2 118.98(18) . . ?
F34_2 C35_2 C34_2 119.99(18) . . ?
F34_2 C35_2 C36_2 120.6(2) . . ?
C34_2 C35_2 C36_2 119.36(18) . . ?
F35_2 C36_2 C35_2 116.45(17) . . ?
F35_2 C36_2 C31_2 119.15(16) . . ?
C35_2 C36_2 C31_2 124.39(19) . . ?
C46_2 C41_2 C42_2 112.74(15) . . ?
C46_2 C41_2 B1_2 127.53(15) . . ?
C42_2 C41_2 B1_2 119.55(15) . . ?
F41_2 C42_2 C43_2 116.00(15) . . ?
F41_2 C42_2 C41_2 119.25(15) . . ?
C43_2 C42_2 C41_2 124.74(16) . . ?
F42_2 C43_2 C44_2 119.49(16) . . ?
F42_2 C43_2 C42_2 120.88(17) . . ?
C44_2 C43_2 C42_2 119.63(17) . . ?
F43_2 C44_2 C43_2 120.57(18) . . ?
F43_2 C44_2 C45_2 120.88(18) . . ?
C43_2 C44_2 C45_2 118.54(17) . . ?
F44_2 C45_2 C44_2 119.20(18) . . ?
F44_2 C45_2 C46_2 120.84(19) . . ?
C44_2 C45_2 C46_2 119.95(18) . . ?
F45_2 C46_2 C45_2 114.77(16) . . ?
F45_2 C46_2 C41_2 120.95(16) . . ?
C45_2 C46_2 C41_2 124.28(17) . . ?
C11_2 B1_2 C21_2 100.46(13) . . ?
C11_2 B1_2 C31_2 112.42(14) . . ?
C21_2 B1_2 C31_2 113.81(13) . . ?
C11_2 B1_2 C41_2 114.02(13) . . ?
C21_2 B1_2 C41_2 113.65(14) . . ?
C31_2 B1_2 C41_2 102.97(13) . . ?

_refine_diff_density_max         2.988
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.091


