# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_janssenm220613_0m
_database_code_depnum_ccdc_archive 'CCDC 2227198'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;Bremen University
Germany
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H41 Si'
_chemical_formula_sum            'C42 H41 Si'
_chemical_formula_weight         573.84
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5487(5)
_cell_length_b                   11.5708(7)
_cell_length_c                   15.9662(11)
_cell_angle_alpha                70.660(3)
_cell_angle_beta                 80.850(2)
_cell_angle_gamma                74.740(2)
_cell_volume                     1600.80(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.9645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.223
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9222
_reflns_number_total             12194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         12194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+0.9195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1A(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C1(0.5) H1AA(0.5) H1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C54(H54), C53(H53), C51(H51), C13(H13), C64(H64), C44(H44),
 C34(H34), C43(H43), C52(H52), C32(H32), C61(H61), C41(H41), C33(H33), C42(H42),
  C63(H63), C62(H62)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C2A(H2AA,H2AB,H2AC), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.75255(4) 0.47537(4) 0.74635(3) 0.01613(9) Uani 1 1 d . . . . .
C10 C 0.55279(12) 0.47449(11) 0.74851(8) 0.0099(2) Uani 1 1 d . . . . .
C50 C 0.70329(13) 0.16257(11) 0.79496(8) 0.0111(2) Uani 1 1 d . . . . .
C55 C 0.84160(13) 0.11922(11) 0.75573(8) 0.0122(2) Uani 1 1 d . . . . .
C14 C 0.36079(13) 0.36439(12) 0.75440(8) 0.0114(2) Uani 1 1 d . . . . .
C40 C 0.53409(13) 0.77772(11) 0.68265(8) 0.0127(2) Uani 1 1 d . . . . .
C45 C 0.62479(13) 0.83508(11) 0.70929(8) 0.0127(2) Uani 1 1 d . . . . .
C11 C 0.43847(12) 0.57523(11) 0.76254(8) 0.0102(2) Uani 1 1 d . . . . .
C31 C 0.50249(14) 0.65219(12) 0.93019(9) 0.0147(2) Uani 1 1 d . . . . .
H31 H 0.437265 0.597515 0.952429 0.018 Uiso 1 1 calc R U . . .
C35 C 0.61656(13) 0.79382(12) 0.80705(8) 0.0127(2) Uani 1 1 d . . . . .
C12 C 0.29203(13) 0.56754(12) 0.77516(8) 0.0119(2) Uani 1 1 d . . . . .
C54 C 0.95221(14) 0.03769(12) 0.80802(9) 0.0163(2) Uani 1 1 d . . . . .
H54 H 1.044999 0.007775 0.781341 0.020 Uiso 1 1 calc R U . . .
C15 C 0.50797(12) 0.36961(11) 0.74274(8) 0.0097(2) Uani 1 1 d . . . . .
C16 C 0.44902(13) 0.70538(11) 0.76305(8) 0.0114(2) Uani 1 1 d . . . . .
C65 C 0.84361(13) 0.18213(12) 0.65942(8) 0.0122(2) Uani 1 1 d . . . . .
C53 C 0.92415(16) 0.00072(13) 0.90049(10) 0.0190(3) Uani 1 1 d . . . . .
H53 H 0.998436 -0.055044 0.937116 0.023 Uiso 1 1 calc R U . . .
C60 C 0.70839(13) 0.26570(11) 0.64065(8) 0.0118(2) Uani 1 1 d . . . . .
C21 C 0.60224(13) 0.25001(11) 0.72342(8) 0.0102(2) Uani 1 1 d . . . . .
C51 C 0.67629(15) 0.12572(12) 0.88698(9) 0.0150(2) Uani 1 1 d . . . . .
H51 H 0.583354 0.154924 0.913828 0.018 Uiso 1 1 calc R U . . .
C30 C 0.52129(13) 0.71168(11) 0.83969(8) 0.0117(2) Uani 1 1 d . . . . .
C18 C 0.18707(13) 0.68277(12) 0.79249(9) 0.0147(2) Uani 1 1 d . . . . .
C13 C 0.25247(13) 0.46176(12) 0.77245(9) 0.0136(2) Uani 1 1 d . . . . .
H13 H 0.153397 0.456075 0.782732 0.016 Uiso 1 1 calc R U . . .
C64 C 0.95386(14) 0.17334(13) 0.59146(9) 0.0171(2) Uani 1 1 d . . . . .
H64 H 1.044846 0.115603 0.604011 0.021 Uiso 1 1 calc R U . . .
C44 C 0.70836(14) 0.91047(12) 0.64639(9) 0.0159(2) Uani 1 1 d . . . . .
H44 H 0.768187 0.950507 0.664344 0.019 Uiso 1 1 calc R U . . .
C34 C 0.69238(15) 0.81729(13) 0.86494(9) 0.0164(2) Uani 1 1 d . . . . .
H34 H 0.755045 0.874214 0.843000 0.020 Uiso 1 1 calc R U . . .
C23 C 0.33540(13) 0.24513(12) 0.74531(9) 0.0136(2) Uani 1 1 d . . . . .
C43 C 0.70248(16) 0.92606(13) 0.55642(9) 0.0194(3) Uani 1 1 d . . . . .
H43 H 0.758988 0.977143 0.512703 0.023 Uiso 1 1 calc R U . . .
C17 C 0.28471(14) 0.77888(12) 0.76434(10) 0.0168(2) Uani 1 1 d . . . . .
H17A H 0.265646 0.827967 0.806925 0.020 Uiso 1 1 calc R U . . .
H17B H 0.262920 0.837960 0.704464 0.020 Uiso 1 1 calc R U . . .
C52 C 0.78799(16) 0.04501(13) 0.93945(9) 0.0182(3) Uani 1 1 d . . . . .
H52 H 0.770901 0.020001 1.002463 0.022 Uiso 1 1 calc R U . . .
C32 C 0.58088(15) 0.67365(13) 0.98852(9) 0.0177(2) Uani 1 1 d . . . . .
H32 H 0.570136 0.632181 1.050630 0.021 Uiso 1 1 calc R U . . .
C61 C 0.68257(16) 0.34170(13) 0.55443(9) 0.0193(3) Uani 1 1 d . . . . .
H61 H 0.590660 0.397740 0.541567 0.023 Uiso 1 1 calc R U . . .
C41 C 0.52834(15) 0.79367(13) 0.59313(9) 0.0176(2) Uani 1 1 d . . . . .
H41 H 0.466966 0.755182 0.574989 0.021 Uiso 1 1 calc R U . . .
C33 C 0.67453(16) 0.75558(14) 0.95581(9) 0.0187(3) Uani 1 1 d . . . . .
H33 H 0.726964 0.769588 0.996002 0.022 Uiso 1 1 calc R U . . .
C22 C 0.48679(14) 0.18417(13) 0.70983(10) 0.0174(3) Uani 1 1 d . . . . .
H22A H 0.486567 0.194218 0.645813 0.021 Uiso 1 1 calc R U . . .
H22B H 0.511632 0.093181 0.742370 0.021 Uiso 1 1 calc R U . . .
C20 C 0.05648(15) 0.73129(15) 0.73566(10) 0.0215(3) Uani 1 1 d . . . . .
H20A H 0.091251 0.747396 0.672610 0.032 Uiso 1 1 calc R U . . .
H20B H -0.003012 0.809413 0.745541 0.032 Uiso 1 1 calc R U . . .
H20C H -0.002327 0.668082 0.752485 0.032 Uiso 1 1 calc R U . . .
C42 C 0.61456(17) 0.86746(14) 0.53005(9) 0.0214(3) Uani 1 1 d . . . . .
H42 H 0.613164 0.877727 0.468615 0.026 Uiso 1 1 calc R U . . .
C19 C 0.12967(16) 0.65303(15) 0.89136(10) 0.0222(3) Uani 1 1 d . . . . .
H19A H 0.073310 0.588367 0.905930 0.033 Uiso 1 1 calc R U . . .
H19B H 0.067217 0.729456 0.902353 0.033 Uiso 1 1 calc R U . . .
H19C H 0.211980 0.622354 0.928657 0.033 Uiso 1 1 calc R U . . .
C63 C 0.92840(16) 0.25033(15) 0.50526(10) 0.0224(3) Uani 1 1 d . . . . .
H63 H 1.002932 0.245666 0.458579 0.027 Uiso 1 1 calc R U . . .
C25 C 0.22120(16) 0.27214(15) 0.68049(11) 0.0232(3) Uani 1 1 d . . . . .
H25A H 0.125651 0.308481 0.705365 0.035 Uiso 1 1 calc R U . . .
H25B H 0.217817 0.193671 0.670743 0.035 Uiso 1 1 calc R U . . .
H25C H 0.246722 0.331650 0.623689 0.035 Uiso 1 1 calc R U . . .
C62 C 0.79433(18) 0.33455(15) 0.48646(10) 0.0249(3) Uani 1 1 d . . . . .
H62 H 0.778722 0.387328 0.427286 0.030 Uiso 1 1 calc R U . . .
C24 C 0.28884(18) 0.15827(15) 0.83640(10) 0.0250(3) Uani 1 1 d . . . . .
H24A H 0.362562 0.139410 0.878188 0.038 Uiso 1 1 calc R U . . .
H24B H 0.279289 0.079849 0.829232 0.038 Uiso 1 1 calc R U . . .
H24C H 0.195111 0.200419 0.859594 0.038 Uiso 1 1 calc R U . . .
C1A C 0.8585(3) 0.4979(3) 0.63649(19) 0.0160(5) Uani 0.5 1 d . . P A -1
C2A C 0.8467(3) 0.3628(2) 0.84159(18) 0.0142(4) Uani 0.5 1 d . . P A -1
H2AA H 0.775858 0.343431 0.892883 0.021 Uiso 0.5 1 calc R U P A -1
H2AB H 0.918194 0.398980 0.856131 0.021 Uiso 0.5 1 calc R U P A -1
H2AC H 0.896623 0.285505 0.826965 0.021 Uiso 0.5 1 calc R U P A -1
C2 C 0.8070(3) 0.4719(3) 0.8532(2) 0.0216(5) Uani 0.5 1 d . . P A 1
H2A H 0.789595 0.558007 0.855829 0.032 Uiso 0.5 1 calc R U P A 1
H2B H 0.910673 0.431764 0.858090 0.032 Uiso 0.5 1 calc R U P A 1
H2C H 0.749573 0.424022 0.902525 0.032 Uiso 0.5 1 calc R U P A 1
C1 C 0.8369(3) 0.5668(3) 0.6455(2) 0.0220(6) Uani 0.5 1 d . . P A 1
H1A H 0.748(4) 0.597(3) 0.763(2) 0.096(11) Uiso 1 1 d . . . B -1
H1B H 0.829(5) 0.344(4) 0.750(3) 0.137(16) Uiso 1 1 d . . . C 1
H1AB H 0.948(3) 0.528(2) 0.6407(15) 0.037(6) Uiso 1 1 d . . . . .
H1AC H 0.809(3) 0.562(2) 0.5882(17) 0.049(7) Uiso 1 1 d . . . . .
H1AA H 0.887(4) 0.426(4) 0.621(3) 0.021(9) Uiso 0.5 1 d . . P D -1
H1 H 0.811(4) 0.661(4) 0.644(3) 0.029(10) Uiso 0.5 1 d . . P E 1


_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
Si1 C10 1.9050(12) . ?
Si1 C1A 1.855(3) . ?
Si1 C2A 1.823(3) . ?
Si1 C2 1.847(3) . ?
Si1 C1 1.808(3) . ?
Si1 H1A 1.50(4) . ?
Si1 H1B 1.49(5) . ?
C10 C11 1.4234(16) . ?
C10 C15 1.4228(16) . ?
C50 C55 1.4087(17) . ?
C50 C21 1.5265(17) . ?
C50 C51 1.3890(17) . ?
C55 C54 1.3917(18) . ?
C55 C65 1.4667(18) . ?
C14 C15 1.4026(16) . ?
C14 C13 1.3889(17) . ?
C14 C23 1.5179(17) . ?
C40 C45 1.4064(17) . ?
C40 C16 1.5241(18) . ?
C40 C41 1.3874(18) . ?
C45 C35 1.4690(18) . ?
C45 C44 1.3919(18) . ?
C11 C12 1.4028(16) . ?
C11 C16 1.5383(16) . ?
C31 H31 0.9500 . ?
C31 C30 1.3848(18) . ?
C31 C32 1.4007(18) . ?
C35 C30 1.4067(17) . ?
C35 C34 1.3909(18) . ?
C12 C18 1.5204(17) . ?
C12 C13 1.3878(17) . ?
C54 H54 0.9500 . ?
C54 C53 1.397(2) . ?
C15 C21 1.5360(16) . ?
C16 C30 1.5274(17) . ?
C16 C17 1.5761(17) . ?
C65 C60 1.4021(17) . ?
C65 C64 1.3962(17) . ?
C53 H53 0.9500 . ?
C53 C52 1.394(2) . ?
C60 C21 1.5227(17) . ?
C60 C61 1.3860(18) . ?
C21 C22 1.5718(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.3976(19) . ?
C18 C17 1.5457(19) . ?
C18 C20 1.5321(18) . ?
C18 C19 1.541(2) . ?
C13 H13 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.388(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(2) . ?
C23 C22 1.5413(18) . ?
C23 C25 1.5241(19) . ?
C23 C24 1.544(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C52 H52 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.393(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.403(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(2) . ?
C33 H33 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C62 1.397(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C62 H62 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1A C1 0.824(4) . ?
C1A H1AB 1.02(2) . ?
C1A H1AC 0.96(3) . ?
C1A H1AA 0.91(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C2 1.285(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1AB 1.04(2) . ?
C1 H1AC 1.01(3) . ?
C1 H1 1.04(4) . ?

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
C10 Si1 H1A 104.0(13) . . ?
C10 Si1 H1B 103.3(17) . . ?
C1A Si1 C10 116.57(10) . . ?
C1A Si1 H1A 100.7(13) . . ?
C1A Si1 H1B 78.1(17) . . ?
C2A Si1 C10 115.11(9) . . ?
C2A Si1 C1A 116.35(12) . . ?
C2A Si1 C2 41.00(12) . . ?
C2A Si1 H1A 100.4(13) . . ?
C2A Si1 H1B 55.9(17) . . ?
C2 Si1 C10 114.06(10) . . ?
C2 Si1 C1A 128.95(13) . . ?
C2 Si1 H1A 60.4(13) . . ?
C2 Si1 H1B 96.7(18) . . ?
C1 Si1 C10 118.16(11) . . ?
C1 Si1 C1A 25.96(13) . . ?
C1 Si1 C2A 125.99(13) . . ?
C1 Si1 C2 117.30(15) . . ?
C1 Si1 H1A 75.3(13) . . ?
C1 Si1 H1B 102.6(17) . . ?
H1A Si1 H1B 150(2) . . ?
C11 C10 Si1 121.94(9) . . ?
C15 C10 Si1 122.29(8) . . ?
C15 C10 C11 115.62(10) . . ?
C55 C50 C21 110.45(10) . . ?
C51 C50 C55 120.14(11) . . ?
C51 C50 C21 129.41(11) . . ?
C50 C55 C65 108.43(11) . . ?
C54 C55 C50 120.84(12) . . ?
C54 C55 C65 130.54(12) . . ?
C15 C14 C23 113.66(10) . . ?
C13 C14 C15 121.15(11) . . ?
C13 C14 C23 125.20(11) . . ?
C45 C40 C16 110.76(11) . . ?
C41 C40 C45 120.46(12) . . ?
C41 C40 C16 128.76(12) . . ?
C40 C45 C35 108.10(11) . . ?
C44 C45 C40 120.68(12) . . ?
C44 C45 C35 131.12(12) . . ?
C10 C11 C16 128.48(10) . . ?
C12 C11 C10 121.75(11) . . ?
C12 C11 C16 109.72(10) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.16(12) . . ?
C32 C31 H31 120.4 . . ?
C30 C35 C45 108.81(11) . . ?
C34 C35 C45 130.32(12) . . ?
C34 C35 C30 120.71(12) . . ?
C11 C12 C18 113.73(10) . . ?
C13 C12 C11 121.08(11) . . ?
C13 C12 C18 125.19(11) . . ?
C55 C54 H54 120.6 . . ?
C55 C54 C53 118.71(12) . . ?
C53 C54 H54 120.6 . . ?
C10 C15 C21 128.65(10) . . ?
C14 C15 C10 121.68(10) . . ?
C14 C15 C21 109.67(10) . . ?
C40 C16 C11 115.76(10) . . ?
C40 C16 C30 101.29(10) . . ?
C40 C16 C17 109.10(10) . . ?
C11 C16 C17 102.73(9) . . ?
C30 C16 C11 117.79(10) . . ?
C30 C16 C17 110.15(10) . . ?
C60 C65 C55 108.36(10) . . ?
C64 C65 C55 131.07(12) . . ?
C64 C65 C60 120.54(12) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.51(12) . . ?
C52 C53 H53 119.7 . . ?
C65 C60 C21 110.82(11) . . ?
C61 C60 C65 120.49(12) . . ?
C61 C60 C21 128.51(12) . . ?
C50 C21 C15 115.82(10) . . ?
C50 C21 C22 111.77(10) . . ?
C15 C21 C22 103.17(9) . . ?
C60 C21 C50 101.07(9) . . ?
C60 C21 C15 117.80(10) . . ?
C60 C21 C22 107.20(10) . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 118.95(12) . . ?
C52 C51 H51 120.5 . . ?
C31 C30 C35 120.29(11) . . ?
C31 C30 C16 129.49(11) . . ?
C35 C30 C16 110.21(11) . . ?
C12 C18 C17 101.64(10) . . ?
C12 C18 C20 112.78(10) . . ?
C12 C18 C19 110.37(11) . . ?
C20 C18 C17 110.28(12) . . ?
C20 C18 C19 108.45(11) . . ?
C19 C18 C17 113.30(11) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.60(11) . . ?
C12 C13 H13 120.7 . . ?
C65 C64 H64 120.5 . . ?
C63 C64 C65 118.94(13) . . ?
C63 C64 H64 120.5 . . ?
C45 C44 H44 120.7 . . ?
C45 C44 C43 118.67(12) . . ?
C43 C44 H44 120.7 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.64(12) . . ?
C33 C34 H34 120.7 . . ?
C14 C23 C22 102.50(9) . . ?
C14 C23 C25 112.42(11) . . ?
C14 C23 C24 111.19(10) . . ?
C22 C23 C24 110.52(12) . . ?
C25 C23 C22 111.10(11) . . ?
C25 C23 C24 109.01(12) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.68(13) . . ?
C42 C43 H43 119.7 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C18 C17 C16 108.69(10) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
C53 C52 C51 120.84(12) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.26(13) . . ?
C33 C32 H32 119.9 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 118.95(13) . . ?
C62 C61 H61 120.5 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.81(13) . . ?
C42 C41 H41 120.6 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.93(12) . . ?
C32 C33 H33 119.5 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 C21 108.67(10) . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C43 C42 C41 120.68(13) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C64 C63 H63 119.7 . . ?
C64 C63 C62 120.67(13) . . ?
C62 C63 H63 119.7 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.40(14) . . ?
C63 C62 H62 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C1A H1AB 107.3(13) . . ?
Si1 C1A H1AC 114.7(15) . . ?
Si1 C1A H1AA 112(2) . . ?
C1 C1A Si1 73.8(3) . . ?
C1 C1A H1AB 67.6(13) . . ?
C1 C1A H1AC 68.7(15) . . ?
C1 C1A H1AA 174(2) . . ?
H1AB C1A H1AC 105.1(19) . . ?
H1AB C1A H1AA 110(3) . . ?
H1AC C1A H1AA 107(3) . . ?
Si1 C2A H2AA 109.5 . . ?
Si1 C2A H2AB 109.5 . . ?
Si1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C2 C2A Si1 70.48(18) . . ?
C2 C2A H2AA 81.7 . . ?
C2 C2A H2AB 60.2 . . ?
C2 C2A H2AC 167.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
C2A C2 Si1 68.51(17) . . ?
C2A C2 H2A 171.2 . . ?
C2A C2 H2B 64.5 . . ?
C2A C2 H2C 79.0 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C1 H1AB 109.6(13) . . ?
Si1 C1 H1AC 115.1(15) . . ?
Si1 C1 H1 109(2) . . ?
C1A C1 Si1 80.2(3) . . ?
C1A C1 H1AB 65.3(13) . . ?
C1A C1 H1AC 62.0(15) . . ?
C1A C1 H1 169(2) . . ?
H1AB C1 H1AC 100.0(19) . . ?
H1AB C1 H1 114(3) . . ?
H1AC C1 H1 108(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
Si1 C10 C11 C12 -171.92(9) . . . . ?
Si1 C10 C11 C16 10.65(18) . . . . ?
Si1 C10 C15 C14 172.73(9) . . . . ?
Si1 C10 C15 C21 -7.79(18) . . . . ?
C10 Si1 C1A C1 100.3(3) . . . . ?
C10 Si1 C2A C2 -98.47(17) . . . . ?
C10 Si1 C2 C2A 101.23(17) . . . . ?
C10 Si1 C1 C1A -93.4(3) . . . . ?
C10 C11 C12 C18 177.84(11) . . . . ?
C10 C11 C12 C13 -1.45(19) . . . . ?
C10 C11 C16 C40 51.21(17) . . . . ?
C10 C11 C16 C30 -68.80(16) . . . . ?
C10 C11 C16 C17 169.99(12) . . . . ?
C10 C15 C21 C50 67.05(16) . . . . ?
C10 C15 C21 C60 -52.71(17) . . . . ?
C10 C15 C21 C22 -170.52(12) . . . . ?
C50 C55 C54 C53 -0.80(19) . . . . ?
C50 C55 C65 C60 1.52(14) . . . . ?
C50 C55 C65 C64 179.17(13) . . . . ?
C50 C21 C22 C23 110.25(12) . . . . ?
C50 C51 C52 C53 -0.68(19) . . . . ?
C55 C50 C21 C15 -136.83(11) . . . . ?
C55 C50 C21 C60 -8.32(12) . . . . ?
C55 C50 C21 C22 105.41(11) . . . . ?
C55 C50 C51 C52 -0.26(18) . . . . ?
C55 C54 C53 C52 -0.1(2) . . . . ?
C55 C65 C60 C21 -7.14(13) . . . . ?
C55 C65 C60 C61 177.35(12) . . . . ?
C55 C65 C64 C63 -176.23(13) . . . . ?
C14 C15 C21 C50 -113.42(12) . . . . ?
C14 C15 C21 C60 126.83(11) . . . . ?
C14 C15 C21 C22 9.01(13) . . . . ?
C14 C23 C22 C21 14.75(14) . . . . ?
C40 C45 C35 C30 0.03(14) . . . . ?
C40 C45 C35 C34 175.33(13) . . . . ?
C40 C45 C44 C43 -1.22(18) . . . . ?
C40 C16 C30 C31 -172.65(12) . . . . ?
C40 C16 C30 C35 8.66(12) . . . . ?
C40 C16 C17 C18 140.01(11) . . . . ?
C40 C41 C42 C43 -1.3(2) . . . . ?
C45 C40 C16 C11 -137.32(11) . . . . ?
C45 C40 C16 C30 -8.69(12) . . . . ?
C45 C40 C16 C17 107.46(11) . . . . ?
C45 C40 C41 C42 0.16(19) . . . . ?
C45 C35 C30 C31 175.37(11) . . . . ?
C45 C35 C30 C16 -5.79(14) . . . . ?
C45 C35 C34 C33 -173.41(13) . . . . ?
C45 C44 C43 C42 0.1(2) . . . . ?
C11 C10 C15 C14 -2.87(17) . . . . ?
C11 C10 C15 C21 176.61(11) . . . . ?
C11 C12 C18 C17 14.41(14) . . . . ?
C11 C12 C18 C20 132.46(12) . . . . ?
C11 C12 C18 C19 -106.07(13) . . . . ?
C11 C12 C13 C14 -1.81(19) . . . . ?
C11 C16 C30 C31 -45.33(18) . . . . ?
C11 C16 C30 C35 135.97(11) . . . . ?
C11 C16 C17 C18 16.67(13) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C35 C45 C44 C43 174.79(13) . . . . ?
C35 C34 C33 C32 -1.1(2) . . . . ?
C12 C11 C16 C40 -126.47(11) . . . . ?
C12 C11 C16 C30 113.52(12) . . . . ?
C12 C11 C16 C17 -7.69(13) . . . . ?
C12 C18 C17 C16 -18.65(13) . . . . ?
C54 C55 C65 C60 -173.39(13) . . . . ?
C54 C55 C65 C64 4.3(2) . . . . ?
C54 C53 C52 C51 0.9(2) . . . . ?
C15 C10 C11 C12 3.70(17) . . . . ?
C15 C10 C11 C16 -173.73(11) . . . . ?
C15 C14 C13 C12 2.64(19) . . . . ?
C15 C14 C23 C22 -9.44(14) . . . . ?
C15 C14 C23 C25 -128.80(12) . . . . ?
C15 C14 C23 C24 108.66(13) . . . . ?
C15 C21 C22 C23 -14.85(14) . . . . ?
C16 C40 C45 C35 5.78(13) . . . . ?
C16 C40 C45 C44 -177.38(11) . . . . ?
C16 C40 C41 C42 178.35(12) . . . . ?
C16 C11 C12 C18 -4.30(15) . . . . ?
C16 C11 C12 C13 176.41(11) . . . . ?
C65 C55 C54 C53 173.57(12) . . . . ?
C65 C60 C21 C50 9.32(12) . . . . ?
C65 C60 C21 C15 136.54(11) . . . . ?
C65 C60 C21 C22 -107.81(11) . . . . ?
C65 C60 C61 C62 -0.6(2) . . . . ?
C65 C64 C63 C62 -0.5(2) . . . . ?
C60 C65 C64 C63 1.18(19) . . . . ?
C60 C21 C22 C23 -139.87(11) . . . . ?
C60 C61 C62 C63 1.3(2) . . . . ?
C21 C50 C55 C54 -179.85(11) . . . . ?
C21 C50 C55 C65 4.66(13) . . . . ?
C21 C50 C51 C52 -179.22(12) . . . . ?
C21 C60 C61 C62 -175.26(13) . . . . ?
C51 C50 C55 C54 1.01(18) . . . . ?
C51 C50 C55 C65 -174.48(11) . . . . ?
C51 C50 C21 C15 42.21(17) . . . . ?
C51 C50 C21 C60 170.72(12) . . . . ?
C51 C50 C21 C22 -75.55(16) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C30 C35 C34 C33 1.41(19) . . . . ?
C30 C16 C17 C18 -109.64(12) . . . . ?
C18 C12 C13 C14 178.98(12) . . . . ?
C13 C14 C15 C10 -0.23(19) . . . . ?
C13 C14 C15 C21 -179.80(11) . . . . ?
C13 C14 C23 C22 170.54(13) . . . . ?
C13 C14 C23 C25 51.18(17) . . . . ?
C13 C14 C23 C24 -71.36(17) . . . . ?
C13 C12 C18 C17 -166.33(13) . . . . ?
C13 C12 C18 C20 -48.28(18) . . . . ?
C13 C12 C18 C19 73.19(16) . . . . ?
C64 C65 C60 C21 174.92(11) . . . . ?
C64 C65 C60 C61 -0.60(19) . . . . ?
C64 C63 C62 C61 -0.7(2) . . . . ?
C44 C45 C35 C30 -176.36(13) . . . . ?
C44 C45 C35 C34 -1.1(2) . . . . ?
C44 C43 C42 C41 1.2(2) . . . . ?
C34 C35 C30 C31 -0.46(18) . . . . ?
C34 C35 C30 C16 178.37(11) . . . . ?
C23 C14 C15 C10 179.75(11) . . . . ?
C23 C14 C15 C21 0.18(14) . . . . ?
C23 C14 C13 C12 -177.34(12) . . . . ?
C17 C16 C30 C31 71.97(16) . . . . ?
C17 C16 C30 C35 -106.72(12) . . . . ?
C32 C31 C30 C35 -0.81(18) . . . . ?
C32 C31 C30 C16 -179.39(12) . . . . ?
C61 C60 C21 C50 -175.62(13) . . . . ?
C61 C60 C21 C15 -48.40(18) . . . . ?
C61 C60 C21 C22 67.25(16) . . . . ?
C41 C40 C45 C35 -175.73(11) . . . . ?
C41 C40 C45 C44 1.11(18) . . . . ?
C41 C40 C16 C11 44.34(17) . . . . ?
C41 C40 C16 C30 172.97(12) . . . . ?
C41 C40 C16 C17 -70.87(16) . . . . ?
C20 C18 C17 C16 -138.48(11) . . . . ?
C19 C18 C17 C16 99.75(12) . . . . ?
C25 C23 C22 C21 135.04(12) . . . . ?
C24 C23 C22 C21 -103.82(12) . . . . ?
C1A Si1 C2A C2 120.0(2) . . . . ?
C1A Si1 C2 C2A -86.6(2) . . . . ?
C2A Si1 C1A C1 -118.7(3) . . . . ?
C2A Si1 C1 C1A 76.2(3) . . . . ?
C2 Si1 C1A C1 -71.8(3) . . . . ?
C2 Si1 C1 C1A 123.8(3) . . . . ?
C1 Si1 C2A C2 91.6(2) . . . . ?
C1 Si1 C2 C2A -114.5(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_janssenm220208_0m
_database_code_depnum_ccdc_archive 'CCDC 2227199'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;Bremen University
Germany
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H39 Cl Sn, C7 H8'
_chemical_formula_sum            'C49 H47 Cl Sn'
_chemical_formula_weight         790.00
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4150(6)
_cell_length_b                   13.8081(8)
_cell_length_c                   15.8413(10)
_cell_angle_alpha                82.746(2)
_cell_angle_beta                 81.826(2)
_cell_angle_gamma                70.414(2)
_cell_volume                     1913.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    103.74
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.9279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.215
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      103.74
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12033
_reflns_number_total             14692
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         14692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.9610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Sn1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C1A(0.5) H1AA(0.5)
 H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) Sn1A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C44(H44), C33(H33), C61(H61), C34(H34), C51(H51), C32(H32),
 C41(H41), C63(H63), C31(H31), C53(H53), C54(H54), C74(H74), C73(H73), C13(H13),
  C42(H42), C52(H52), C71(H71), C72(H72), C64(H64), C75(H75), C43(H43)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C76(H76A,H76B,H76C), C24(H24A,H24B,H24C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,
 H2AB,H2AC), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.40780(6) 0.69876(6) 0.87929(4) 0.01115(8) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.35580(4) 0.82685(2) 0.97370(2) 0.01964(6) Uani 1 1 d . . . . .
C11 C 0.29669(12) 0.85916(8) 0.71629(7) 0.00986(18) Uani 1 1 d . . . . .
C62 C 0.77701(14) 0.45614(10) 0.72165(9) 0.0210(2) Uani 1 1 d . . . . .
H62 H 0.868687 0.467225 0.696516 0.025 Uiso 1 1 calc R U . . .
C44 C 0.66220(15) 0.97260(11) 0.84217(8) 0.0210(2) Uani 1 1 d . . . . .
H44 H 0.670282 1.009254 0.887169 0.025 Uiso 1 1 calc R U . . .
C33 C 0.16626(18) 1.12011(10) 0.96086(8) 0.0258(3) Uani 1 1 d . . . . .
H33 H 0.131651 1.160731 1.008402 0.031 Uiso 1 1 calc R U . . .
C35 C 0.36711(14) 1.02947(9) 0.86074(7) 0.0142(2) Uani 1 1 d . . . . .
C12 C 0.22229(12) 0.89071(8) 0.64156(7) 0.01040(18) Uani 1 1 d . . . . .
C61 C 0.63816(14) 0.52638(9) 0.70048(8) 0.0171(2) Uani 1 1 d . . . . .
H61 H 0.634660 0.583952 0.660087 0.020 Uiso 1 1 calc R U . . .
C10 C 0.32944(12) 0.75623(8) 0.75333(7) 0.01090(18) Uani 1 1 d . . . . .
C60 C 0.50554(13) 0.51023(8) 0.73973(7) 0.01148(19) Uani 1 1 d . . . . .
C34 C 0.31971(17) 1.08806(9) 0.93101(8) 0.0205(2) Uani 1 1 d . . . . .
H34 H 0.390461 1.105759 0.957981 0.025 Uiso 1 1 calc R U . . .
C23 C 0.20658(13) 0.63145(8) 0.58990(7) 0.01193(19) Uani 1 1 d . . . . .
C15 C 0.29621(12) 0.68631(8) 0.70747(7) 0.01017(18) Uani 1 1 d . . . . .
C51 C 0.10189(14) 0.54802(10) 0.82260(8) 0.0176(2) Uani 1 1 d . . . . .
H51 H 0.033336 0.610093 0.799472 0.021 Uiso 1 1 calc R U . . .
C45 C 0.52043(14) 0.97682(9) 0.82202(7) 0.0144(2) Uani 1 1 d . . . . .
C16 C 0.34402(12) 0.94755(8) 0.74036(7) 0.01056(18) Uani 1 1 d . . . . .
C32 C 0.06315(17) 1.09333(10) 0.92187(9) 0.0247(3) Uani 1 1 d . . . . .
H32 H -0.040832 1.114365 0.943914 0.030 Uiso 1 1 calc R U . . .
C25 C 0.25047(15) 0.63724(9) 0.49274(7) 0.0170(2) Uani 1 1 d . . . . .
H25A H 0.177402 0.697444 0.465538 0.026 Uiso 1 1 calc R U . . .
H25B H 0.249891 0.574448 0.470259 0.026 Uiso 1 1 calc R U . . .
H25C H 0.352148 0.643535 0.480393 0.026 Uiso 1 1 calc R U . . .
C18 C 0.20264(13) 1.00212(8) 0.60937(7) 0.01275(19) Uani 1 1 d . . . . .
C41 C 0.63833(15) 0.86483(11) 0.70780(9) 0.0227(3) Uani 1 1 d . . . . .
H41 H 0.630706 0.828950 0.662156 0.027 Uiso 1 1 calc R U . . .
C21 C 0.34226(12) 0.56840(8) 0.72242(7) 0.01048(18) Uani 1 1 d . . . . .
C63 C 0.78272(14) 0.37028(11) 0.77900(8) 0.0217(3) Uani 1 1 d . . . . .
H63 H 0.878219 0.322800 0.791800 0.026 Uiso 1 1 calc R U . . .
C14 C 0.22323(12) 0.71919(8) 0.63233(7) 0.01031(18) Uani 1 1 d . . . . .
C31 C 0.11090(14) 1.03563(9) 0.85036(8) 0.0184(2) Uani 1 1 d . . . . .
H31 H 0.039911 1.017705 0.823775 0.022 Uiso 1 1 calc R U . . .
C53 C 0.14893(16) 0.39341(10) 0.92001(8) 0.0209(2) Uani 1 1 d . . . . .
H53 H 0.110798 0.349795 0.961566 0.025 Uiso 1 1 calc R U . . .
C50 C 0.25524(13) 0.51976(8) 0.79456(7) 0.01138(19) Uani 1 1 d . . . . .
C54 C 0.30344(15) 0.36604(9) 0.89450(8) 0.0187(2) Uani 1 1 d . . . . .
H54 H 0.371829 0.304859 0.919006 0.022 Uiso 1 1 calc R U . . .
C74 C 0.27744(15) 0.29835(11) 0.53458(10) 0.0233(3) Uani 1 1 d . . . . .
H74 H 0.251965 0.312522 0.477378 0.028 Uiso 1 1 calc R U . . .
C65 C 0.51153(13) 0.42442(9) 0.79867(7) 0.0134(2) Uani 1 1 d . . . . .
C30 C 0.26241(13) 1.00511(8) 0.81898(7) 0.01248(19) Uani 1 1 d . . . . .
C40 C 0.50922(13) 0.92253(9) 0.75543(7) 0.0135(2) Uani 1 1 d . . . . .
C76 C 0.62962(16) 0.17456(11) 0.65195(10) 0.0253(3) Uani 1 1 d . . . . .
H76A H 0.659181 0.214279 0.689345 0.038 Uiso 1 1 calc R U . . .
H76B H 0.696332 0.168020 0.598061 0.038 Uiso 1 1 calc R U . . .
H76C H 0.638524 0.105767 0.680286 0.038 Uiso 1 1 calc R U . . .
C73 C 0.16435(15) 0.32478(10) 0.60218(11) 0.0255(3) Uani 1 1 d . . . . .
H73 H 0.061420 0.356354 0.591514 0.031 Uiso 1 1 calc R U . . .
C17 C 0.31792(13) 1.02428(9) 0.65729(7) 0.0133(2) Uani 1 1 d . . . . .
H17A H 0.278763 1.096422 0.672959 0.016 Uiso 1 1 calc R U . . .
H17B H 0.414829 1.014574 0.620268 0.016 Uiso 1 1 calc R U . . .
C55 C 0.35586(13) 0.42995(8) 0.83244(7) 0.0130(2) Uani 1 1 d . . . . .
C70 C 0.46808(14) 0.22925(9) 0.63377(8) 0.0179(2) Uani 1 1 d . . . . .
C13 C 0.18082(12) 0.82232(8) 0.60102(7) 0.01148(19) Uani 1 1 d . . . . .
H13 H 0.124660 0.845559 0.552909 0.014 Uiso 1 1 calc R U . . .
C24 C 0.04324(14) 0.62819(10) 0.60578(8) 0.0177(2) Uani 1 1 d . . . . .
H24A H -0.025501 0.692418 0.580876 0.027 Uiso 1 1 calc R U . . .
H24B H 0.013892 0.620469 0.667502 0.027 Uiso 1 1 calc R U . . .
H24C H 0.037215 0.569612 0.579076 0.027 Uiso 1 1 calc R U . . .
C20 C 0.24449(16) 1.01668(10) 0.51233(8) 0.0200(2) Uani 1 1 d . . . . .
H20A H 0.243546 1.087799 0.496394 0.030 Uiso 1 1 calc R U . . .
H20B H 0.170647 1.002563 0.482068 0.030 Uiso 1 1 calc R U . . .
H20C H 0.345963 0.968960 0.496654 0.030 Uiso 1 1 calc R U . . .
C42 C 0.78027(16) 0.86059(13) 0.72847(11) 0.0304(3) Uani 1 1 d . . . . .
H42 H 0.869931 0.821101 0.696744 0.037 Uiso 1 1 calc R U . . .
C52 C 0.04969(15) 0.48376(11) 0.88545(8) 0.0213(2) Uani 1 1 d . . . . .
H52 H -0.055416 0.502250 0.904796 0.026 Uiso 1 1 calc R U . . .
C71 C 0.35319(16) 0.25707(9) 0.70111(9) 0.0203(2) Uani 1 1 d . . . . .
H71 H 0.378183 0.243232 0.758403 0.024 Uiso 1 1 calc R U . . .
C72 C 0.20296(16) 0.30467(10) 0.68548(10) 0.0245(3) Uani 1 1 d . . . . .
H72 H 0.126327 0.323548 0.731983 0.029 Uiso 1 1 calc R U . . .
C64 C 0.65016(14) 0.35310(10) 0.81787(8) 0.0191(2) Uani 1 1 d . . . . .
H64 H 0.654085 0.294074 0.856621 0.023 Uiso 1 1 calc R U . . .
C75 C 0.42804(15) 0.25114(10) 0.55035(9) 0.0202(2) Uani 1 1 d . . . . .
H75 H 0.504601 0.233599 0.503633 0.024 Uiso 1 1 calc R U . . .
C43 C 0.79102(16) 0.91363(12) 0.79494(10) 0.0282(3) Uani 1 1 d . . . . .
H43 H 0.888227 0.909474 0.808309 0.034 Uiso 1 1 calc R U . . .
C22 C 0.32200(14) 0.53770(8) 0.63349(7) 0.0132(2) Uani 1 1 d . . . . .
H22A H 0.420353 0.518665 0.597238 0.016 Uiso 1 1 calc R U . . .
H22B H 0.284604 0.477787 0.642045 0.016 Uiso 1 1 calc R U . . .
C19 C 0.03917(15) 1.07222(9) 0.63126(9) 0.0205(2) Uani 1 1 d . . . . .
H19A H 0.012643 1.067043 0.693387 0.031 Uiso 1 1 calc R U . . .
H19B H -0.030225 1.050526 0.603261 0.031 Uiso 1 1 calc R U . . .
H19C H 0.030808 1.143797 0.611096 0.031 Uiso 1 1 calc R U . . .
C1 C 0.2691(5) 0.6249(3) 0.96266(17) 0.0296(7) Uani 0.5 1 d . . P A 1
H1A H 0.276239 0.633593 1.022201 0.044 Uiso 0.5 1 calc R U P A 1
H1B H 0.303846 0.551253 0.953964 0.044 Uiso 0.5 1 calc R U P A 1
H1C H 0.163537 0.656024 0.950107 0.044 Uiso 0.5 1 calc R U P A 1
C1A C 0.3830(5) 0.5837(2) 0.95326(17) 0.0293(7) Uani 0.5 1 d . . P A 2
H1AA H 0.398101 0.590643 1.011851 0.044 Uiso 0.5 1 calc R U P A 2
H1AB H 0.446532 0.515318 0.936357 0.044 Uiso 0.5 1 calc R U P A 2
H1AC H 0.276174 0.591858 0.950549 0.044 Uiso 0.5 1 calc R U P A 2
C2A C 0.6794(3) 0.6757(3) 0.8631(2) 0.0249(6) Uani 0.5 1 d . . P A 2
H2AA H 0.695036 0.741298 0.868372 0.037 Uiso 0.5 1 calc R U P A 2
H2AB H 0.730219 0.649404 0.808235 0.037 Uiso 0.5 1 calc R U P A 2
H2AC H 0.721746 0.625632 0.910015 0.037 Uiso 0.5 1 calc R U P A 2
C2 C 0.6456(4) 0.6345(3) 0.8801(2) 0.0262(6) Uani 0.5 1 d . . P A 1
H2A H 0.694704 0.680684 0.845382 0.039 Uiso 0.5 1 calc R U P A 1
H2B H 0.681036 0.567229 0.856365 0.039 Uiso 0.5 1 calc R U P A 1
H2C H 0.671281 0.625754 0.939062 0.039 Uiso 0.5 1 calc R U P A 1
Sn1A Sn 0.44397(6) 0.69928(6) 0.86859(4) 0.01170(8) Uani 0.5 1 d . . 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
Sn1 Cl1 2.3418(8) . ?
Sn1 C10 2.1867(13) . ?
Sn1 C1 2.133(3) . ?
Sn1 C2 2.115(3) . ?
Cl1 Sn1A 2.4356(8) . ?
C11 C12 1.4081(14) . ?
C11 C10 1.4164(15) . ?
C11 C16 1.5377(15) . ?
C62 H62 0.9500 . ?
C62 C61 1.3981(18) . ?
C62 C63 1.390(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.3968(17) . ?
C44 C43 1.388(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(2) . ?
C33 C32 1.389(2) . ?
C35 C34 1.3917(16) . ?
C35 C45 1.4648(17) . ?
C35 C30 1.4093(16) . ?
C12 C18 1.5162(15) . ?
C12 C13 1.3886(15) . ?
C61 H61 0.9500 . ?
C61 C60 1.3879(17) . ?
C10 C15 1.4149(15) . ?
C10 Sn1A 2.1779(13) . ?
C60 C21 1.5231(15) . ?
C60 C65 1.4034(15) . ?
C34 H34 0.9500 . ?
C23 C25 1.5350(16) . ?
C23 C14 1.5190(15) . ?
C23 C24 1.5375(17) . ?
C23 C22 1.5421(15) . ?
C15 C21 1.5341(15) . ?
C15 C14 1.4078(15) . ?
C51 H51 0.9500 . ?
C51 C50 1.3848(16) . ?
C51 C52 1.3965(18) . ?
C45 C40 1.4036(16) . ?
C16 C30 1.5303(15) . ?
C16 C40 1.5232(16) . ?
C16 C17 1.5748(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.4011(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 C17 1.5374(16) . ?
C18 C20 1.5367(17) . ?
C18 C19 1.5363(17) . ?
C41 H41 0.9500 . ?
C41 C40 1.3869(17) . ?
C41 C42 1.4012(19) . ?
C21 C50 1.5288(15) . ?
C21 C22 1.5755(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.3914(19) . ?
C14 C13 1.3893(15) . ?
C31 H31 0.9500 . ?
C31 C30 1.3812(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.3875(19) . ?
C53 C52 1.3859(19) . ?
C50 C55 1.4077(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.3871(16) . ?
C74 H74 0.9500 . ?
C74 C73 1.388(2) . ?
C74 C75 1.3920(19) . ?
C65 C55 1.4671(16) . ?
C65 C64 1.3933(16) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C70 1.5053(18) . ?
C73 H73 0.9500 . ?
C73 C72 1.388(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C70 C71 1.3973(18) . ?
C70 C75 1.3943(19) . ?
C13 H13 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.389(2) . ?
C52 H52 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.389(2) . ?
C72 H72 0.9500 . ?
C64 H64 0.9500 . ?
C75 H75 0.9500 . ?
C43 H43 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A Sn1A 2.129(3) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A Sn1A 2.120(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Sn1 Cl1 114.22(4) . . ?
C1 Sn1 Cl1 90.72(8) . . ?
C1 Sn1 C10 114.78(10) . . ?
C2 Sn1 Cl1 100.02(9) . . ?
C2 Sn1 C10 115.34(10) . . ?
C2 Sn1 C1 117.87(16) . . ?
C12 C11 C10 120.65(9) . . ?
C12 C11 C16 109.64(9) . . ?
C10 C11 C16 129.45(9) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C63 C62 C61 120.89(12) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C43 C44 C45 118.50(12) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.70(12) . . ?
C34 C35 C45 130.07(11) . . ?
C34 C35 C30 121.14(12) . . ?
C30 C35 C45 108.59(10) . . ?
C11 C12 C18 113.15(9) . . ?
C13 C12 C11 121.53(10) . . ?
C13 C12 C18 125.22(9) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 C62 118.60(11) . . ?
C60 C61 H61 120.7 . . ?
C11 C10 Sn1 126.10(8) . . ?
C11 C10 Sn1A 123.68(8) . . ?
C15 C10 Sn1 117.01(8) . . ?
C15 C10 C11 116.67(9) . . ?
C15 C10 Sn1A 119.43(8) . . ?
C61 C60 C21 129.06(10) . . ?
C61 C60 C65 120.41(10) . . ?
C65 C60 C21 110.23(10) . . ?
C33 C34 C35 118.46(12) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C25 C23 C24 107.54(9) . . ?
C25 C23 C22 109.91(9) . . ?
C14 C23 C25 113.36(9) . . ?
C14 C23 C24 111.61(9) . . ?
C14 C23 C22 100.96(8) . . ?
C24 C23 C22 113.50(9) . . ?
C10 C15 C21 128.79(9) . . ?
C14 C15 C10 121.59(9) . . ?
C14 C15 C21 109.37(9) . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.90(11) . . ?
C52 C51 H51 120.6 . . ?
C44 C45 C35 131.07(11) . . ?
C44 C45 C40 120.48(12) . . ?
C40 C45 C35 108.44(10) . . ?
C11 C16 C17 101.70(8) . . ?
C30 C16 C11 119.94(9) . . ?
C30 C16 C17 109.69(9) . . ?
C40 C16 C11 117.10(9) . . ?
C40 C16 C30 101.13(9) . . ?
C40 C16 C17 106.76(9) . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.69(13) . . ?
C31 C32 H32 119.7 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C18 C17 101.20(8) . . ?
C12 C18 C20 113.03(9) . . ?
C12 C18 C19 111.42(10) . . ?
C20 C18 C17 109.77(10) . . ?
C19 C18 C17 113.01(10) . . ?
C19 C18 C20 108.37(10) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.56(13) . . ?
C42 C41 H41 120.7 . . ?
C60 C21 C15 117.30(9) . . ?
C60 C21 C50 101.23(8) . . ?
C60 C21 C22 106.79(9) . . ?
C15 C21 C22 101.94(8) . . ?
C50 C21 C15 119.26(9) . . ?
C50 C21 C22 109.86(9) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.76(12) . . ?
C64 C63 H63 119.6 . . ?
C15 C14 C23 113.39(9) . . ?
C13 C14 C23 125.91(9) . . ?
C13 C14 C15 120.62(10) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.20(12) . . ?
C30 C31 H31 120.4 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.63(12) . . ?
C51 C50 C21 130.63(10) . . ?
C51 C50 C55 119.65(11) . . ?
C55 C50 C21 109.66(9) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 118.55(11) . . ?
C55 C54 H54 120.7 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.21(13) . . ?
C75 C74 H74 119.9 . . ?
C60 C65 C55 108.36(10) . . ?
C64 C65 C60 120.81(11) . . ?
C64 C65 C55 130.81(11) . . ?
C35 C30 C16 109.82(10) . . ?
C31 C30 C35 119.73(11) . . ?
C31 C30 C16 130.43(11) . . ?
C45 C40 C16 110.51(10) . . ?
C41 C40 C45 120.71(11) . . ?
C41 C40 C16 128.42(11) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.44(13) . . ?
C72 C73 H73 120.3 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C18 C17 C16 108.30(9) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C50 C55 C65 108.63(10) . . ?
C54 C55 C50 121.19(11) . . ?
C54 C55 C65 130.08(11) . . ?
C71 C70 C76 120.26(12) . . ?
C75 C70 C76 121.51(12) . . ?
C75 C70 C71 118.22(12) . . ?
C12 C13 C14 118.57(10) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.59(13) . . ?
C43 C42 H42 119.7 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.99(12) . . ?
C53 C52 H52 119.5 . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 120.95(13) . . ?
C72 C71 H71 119.5 . . ?
C73 C72 C71 120.26(13) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C63 C64 C65 118.51(11) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C74 C75 C70 120.91(12) . . ?
C74 C75 H75 119.5 . . ?
C70 C75 H75 119.5 . . ?
C44 C43 C42 121.15(12) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C23 C22 C21 107.88(8) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Sn1A C1A H1AA 109.5 . . ?
Sn1A C1A H1AB 109.5 . . ?
Sn1A C1A H1AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Sn1A C2A H2AA 109.5 . . ?
Sn1A C2A H2AB 109.5 . . ?
Sn1A C2A H2AC 109.5 . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 Sn1A Cl1 110.94(4) . . ?
C1A Sn1A Cl1 93.63(8) . . ?
C1A Sn1A C10 118.53(10) . . ?
C2A Sn1A Cl1 97.92(10) . . ?
C2A Sn1A C10 119.58(10) . . ?
C2A Sn1A C1A 110.80(15) . . ?

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
Sn1 C10 C15 C21 -16.40(15) . . . . ?
Sn1 C10 C15 C14 170.02(8) . . . . ?
C11 C12 C18 C17 17.09(12) . . . . ?
C11 C12 C18 C20 134.40(11) . . . . ?
C11 C12 C18 C19 -103.28(11) . . . . ?
C11 C12 C13 C14 -4.28(17) . . . . ?
C11 C10 C15 C21 168.70(10) . . . . ?
C11 C10 C15 C14 -4.88(16) . . . . ?
C11 C16 C30 C35 142.54(10) . . . . ?
C11 C16 C30 C31 -38.99(17) . . . . ?
C11 C16 C40 C45 -143.48(10) . . . . ?
C11 C16 C40 C41 43.41(17) . . . . ?
C11 C16 C17 C18 22.83(11) . . . . ?
C62 C61 C60 C21 -173.78(11) . . . . ?
C62 C61 C60 C65 -0.69(17) . . . . ?
C62 C63 C64 C65 -0.62(19) . . . . ?
C44 C45 C40 C16 -174.53(10) . . . . ?
C44 C45 C40 C41 -0.80(18) . . . . ?
C33 C32 C31 C30 0.23(19) . . . . ?
C35 C45 C40 C16 6.67(13) . . . . ?
C35 C45 C40 C41 -179.61(11) . . . . ?
C12 C11 C10 Sn1 -168.88(8) . . . . ?
C12 C11 C10 C15 5.49(16) . . . . ?
C12 C11 C10 Sn1A 179.96(8) . . . . ?
C12 C11 C16 C30 108.99(11) . . . . ?
C12 C11 C16 C40 -127.98(10) . . . . ?
C12 C11 C16 C17 -12.09(11) . . . . ?
C12 C18 C17 C16 -24.21(11) . . . . ?
C61 C62 C63 C64 -1.1(2) . . . . ?
C61 C60 C21 C15 -41.79(16) . . . . ?
C61 C60 C21 C50 -173.34(11) . . . . ?
C61 C60 C21 C22 71.72(14) . . . . ?
C61 C60 C65 C55 177.37(10) . . . . ?
C61 C60 C65 C64 -1.03(17) . . . . ?
C10 C11 C12 C18 -177.67(10) . . . . ?
C10 C11 C12 C13 -1.03(17) . . . . ?
C10 C11 C16 C30 -77.02(15) . . . . ?
C10 C11 C16 C40 46.00(16) . . . . ?
C10 C11 C16 C17 161.90(11) . . . . ?
C10 C15 C21 C60 -44.32(16) . . . . ?
C10 C15 C21 C50 78.39(15) . . . . ?
C10 C15 C21 C22 -160.52(11) . . . . ?
C10 C15 C14 C23 176.48(10) . . . . ?
C10 C15 C14 C13 -0.28(17) . . . . ?
C60 C21 C50 C51 169.64(12) . . . . ?
C60 C21 C50 C55 -13.27(11) . . . . ?
C60 C21 C22 C23 -147.76(9) . . . . ?
C60 C65 C55 C50 -0.55(13) . . . . ?
C60 C65 C55 C54 -176.89(12) . . . . ?
C60 C65 C64 C63 1.67(18) . . . . ?
C34 C33 C32 C31 -1.6(2) . . . . ?
C34 C35 C45 C44 -2.3(2) . . . . ?
C34 C35 C45 C40 176.33(12) . . . . ?
C34 C35 C30 C16 175.66(10) . . . . ?
C34 C35 C30 C31 -3.00(17) . . . . ?
C23 C14 C13 C12 -171.42(11) . . . . ?
C15 C21 C50 C51 39.30(17) . . . . ?
C15 C21 C50 C55 -143.60(10) . . . . ?
C15 C21 C22 C23 -24.15(11) . . . . ?
C15 C14 C13 C12 4.90(16) . . . . ?
C51 C50 C55 C54 3.35(17) . . . . ?
C51 C50 C55 C65 -173.38(10) . . . . ?
C45 C44 C43 C42 0.6(2) . . . . ?
C45 C35 C34 C33 -172.70(12) . . . . ?
C45 C35 C30 C16 -8.90(12) . . . . ?
C45 C35 C30 C31 172.44(10) . . . . ?
C16 C11 C12 C18 -3.07(13) . . . . ?
C16 C11 C12 C13 173.57(10) . . . . ?
C16 C11 C10 Sn1 17.71(17) . . . . ?
C16 C11 C10 C15 -167.92(11) . . . . ?
C16 C11 C10 Sn1A 6.55(16) . . . . ?
C32 C33 C34 C35 0.62(19) . . . . ?
C32 C31 C30 C35 2.01(17) . . . . ?
C32 C31 C30 C16 -176.33(11) . . . . ?
C25 C23 C14 C15 -134.17(10) . . . . ?
C25 C23 C14 C13 42.38(15) . . . . ?
C25 C23 C22 C21 144.69(9) . . . . ?
C18 C12 C13 C14 171.94(11) . . . . ?
C41 C42 C43 C44 -0.4(2) . . . . ?
C21 C60 C65 C55 -8.34(13) . . . . ?
C21 C60 C65 C64 173.26(10) . . . . ?
C21 C15 C14 C23 1.78(13) . . . . ?
C21 C15 C14 C13 -174.97(10) . . . . ?
C21 C50 C55 C54 -174.12(11) . . . . ?
C21 C50 C55 C65 9.15(12) . . . . ?
C63 C62 C61 C60 1.74(19) . . . . ?
C14 C23 C22 C21 24.71(11) . . . . ?
C14 C15 C21 C60 129.88(10) . . . . ?
C14 C15 C21 C50 -107.40(11) . . . . ?
C14 C15 C21 C22 13.69(11) . . . . ?
C53 C54 C55 C50 -1.20(18) . . . . ?
C53 C54 C55 C65 174.76(12) . . . . ?
C50 C51 C52 C53 0.45(19) . . . . ?
C50 C21 C22 C23 103.26(10) . . . . ?
C54 C53 C52 C51 1.7(2) . . . . ?
C74 C73 C72 C71 -1.0(2) . . . . ?
C65 C60 C21 C15 144.55(10) . . . . ?
C65 C60 C21 C50 13.00(11) . . . . ?
C65 C60 C21 C22 -101.94(10) . . . . ?
C30 C35 C34 C33 1.65(17) . . . . ?
C30 C35 C45 C44 -177.20(12) . . . . ?
C30 C35 C45 C40 1.43(13) . . . . ?
C30 C16 C40 C45 -11.25(12) . . . . ?
C30 C16 C40 C41 175.64(12) . . . . ?
C30 C16 C17 C18 -105.16(10) . . . . ?
C40 C16 C30 C35 12.07(11) . . . . ?
C40 C16 C30 C31 -169.46(12) . . . . ?
C40 C16 C17 C18 146.07(9) . . . . ?
C40 C41 C42 C43 -0.4(2) . . . . ?
C76 C70 C71 C72 -177.97(12) . . . . ?
C76 C70 C75 C74 177.60(12) . . . . ?
C73 C74 C75 C70 0.2(2) . . . . ?
C17 C16 C30 C35 -100.42(10) . . . . ?
C17 C16 C30 C31 78.05(14) . . . . ?
C17 C16 C40 C45 103.44(10) . . . . ?
C17 C16 C40 C41 -69.67(15) . . . . ?
C55 C65 C64 C63 -176.32(12) . . . . ?
C70 C71 C72 C73 0.47(19) . . . . ?
C13 C12 C18 C17 -159.41(11) . . . . ?
C13 C12 C18 C20 -42.10(16) . . . . ?
C13 C12 C18 C19 80.22(14) . . . . ?
C24 C23 C14 C15 104.22(11) . . . . ?
C24 C23 C14 C13 -79.23(14) . . . . ?
C24 C23 C22 C21 -94.85(11) . . . . ?
C20 C18 C17 C16 -143.87(9) . . . . ?
C42 C41 C40 C45 1.0(2) . . . . ?
C42 C41 C40 C16 173.48(13) . . . . ?
C52 C51 C50 C21 173.94(11) . . . . ?
C52 C51 C50 C55 -2.92(17) . . . . ?
C52 C53 C54 C55 -1.3(2) . . . . ?
C71 C70 C75 C74 -0.74(19) . . . . ?
C64 C65 C55 C50 177.64(12) . . . . ?
C64 C65 C55 C54 1.3(2) . . . . ?
C75 C74 C73 C72 0.6(2) . . . . ?
C75 C70 C71 C72 0.40(18) . . . . ?
C43 C44 C45 C35 178.47(12) . . . . ?
C43 C44 C45 C40 -0.02(18) . . . . ?
C22 C23 C14 C15 -16.68(12) . . . . ?
C22 C23 C14 C13 159.87(11) . . . . ?
C22 C21 C50 C51 -77.73(14) . . . . ?
C22 C21 C50 C55 99.37(10) . . . . ?
C19 C18 C17 C16 95.03(11) . . . . ?
Sn1A C10 C15 C21 -6.01(16) . . . . ?
Sn1A C10 C15 C14 -179.59(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jensenm210813_0m
_database_code_depnum_ccdc_archive 'CCDC 2227202'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;Bremen University
Germany
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H39 Sn, B C24 F20'
_chemical_formula_sum            'C66 H39 B F20 Sn'
_chemical_formula_weight         1341.47
_chemical_melting_point          ?
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6763(9)
_cell_length_b                   12.9768(10)
_cell_length_c                   17.9122(16)
_cell_angle_alpha                86.226(3)
_cell_angle_beta                 84.228(3)
_cell_angle_gamma                84.387(3)
_cell_volume                     2912.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96017
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15499
_reflns_number_total             17880
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         17880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C61(H61), C42(H42), C63(H63), C64(H64), C44(H44), C62(H62),
 C53(H53), C13(H13), C54(H54), C41(H41), C33(H33), C31(H31), C52(H52), C51(H51),
  C32(H32), C34(H34)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.62985(2) 0.59544(2) 0.28858(2) 0.01790(3) Uani 1 1 d . . . . .
F95 F 0.03016(7) 1.42071(7) 0.24930(5) 0.02011(18) Uani 1 1 d . . . . .
F71 F -0.08279(7) 1.29562(7) 0.16914(5) 0.02036(18) Uani 1 1 d . . . . .
F85 F 0.08337(7) 1.31453(7) 0.39513(5) 0.01870(17) Uani 1 1 d . . . . .
F74 F -0.00667(8) 0.88727(7) 0.11560(5) 0.0240(2) Uani 1 1 d . . . . .
F105 F 0.25587(7) 1.16984(7) 0.34852(5) 0.01887(17) Uani 1 1 d . . . . .
F104 F 0.31719(7) 1.03091(8) 0.45425(6) 0.0258(2) Uani 1 1 d . . . . .
F84 F -0.05607(7) 1.41565(7) 0.49240(5) 0.02123(18) Uani 1 1 d . . . . .
F75 F 0.06885(7) 0.95536(7) 0.23319(5) 0.01980(18) Uani 1 1 d . . . . .
F93 F 0.33762(9) 1.41758(9) 0.08239(6) 0.0319(2) Uani 1 1 d . . . . .
F83 F -0.26920(8) 1.41283(8) 0.48480(5) 0.0245(2) Uani 1 1 d . . . . .
F72 F -0.15523(8) 1.22451(8) 0.04976(5) 0.0265(2) Uani 1 1 d . . . . .
F73 F -0.11939(8) 1.01852(8) 0.02181(5) 0.0264(2) Uani 1 1 d . . . . .
F101 F -0.06850(7) 1.01456(7) 0.35261(5) 0.02006(18) Uani 1 1 d . . . . .
F81 F -0.20399(7) 1.19488(7) 0.28504(5) 0.01868(17) Uani 1 1 d . . . . .
F91 F 0.24316(7) 1.10457(7) 0.20430(5) 0.02186(18) Uani 1 1 d . . . . .
F92 F 0.37941(8) 1.20835(9) 0.11272(6) 0.0318(2) Uani 1 1 d . . . . .
F94 F 0.16203(9) 1.52013(8) 0.15362(6) 0.0287(2) Uani 1 1 d . . . . .
F102 F 0.00044(9) 0.86926(8) 0.45372(6) 0.0293(2) Uani 1 1 d . . . . .
F82 F -0.33885(7) 1.30186(8) 0.37756(5) 0.02195(19) Uani 1 1 d . . . . .
F103 F 0.19391(9) 0.87706(8) 0.50687(6) 0.0326(2) Uani 1 1 d . . . . .
C83 C -0.19959(11) 1.36082(11) 0.43627(8) 0.0154(3) Uani 1 1 d . . . . .
C43 C 0.24206(14) 0.50834(15) 0.35235(9) 0.0270(4) Uani 1 1 d . . . . .
H43 H 0.199613 0.473489 0.390893 0.032 Uiso 1 1 calc R U . . .
C55 C 0.77275(11) 0.71168(11) 0.38287(8) 0.0153(3) Uani 1 1 d . . . . .
C82 C -0.23403(11) 1.30457(11) 0.38233(8) 0.0145(2) Uani 1 1 d . . . . .
C104 C 0.22290(12) 1.02554(12) 0.42705(9) 0.0191(3) Uani 1 1 d . . . . .
C61 C 0.52190(11) 0.86557(11) 0.43053(8) 0.0159(3) Uani 1 1 d . . . . .
H61 H 0.477726 0.916175 0.404499 0.019 Uiso 1 1 calc R U . . .
C84 C -0.09128(12) 1.36213(11) 0.43960(8) 0.0147(3) Uani 1 1 d . . . . .
C10 C 0.56288(10) 0.73764(10) 0.24039(7) 0.0115(2) Uani 1 1 d . . . . .
C42 C 0.22120(13) 0.61500(15) 0.33840(9) 0.0253(3) Uani 1 1 d . . . . .
H42 H 0.167109 0.652373 0.369124 0.030 Uiso 1 1 calc R U . . .
C40 C 0.35832(11) 0.61132(11) 0.23636(8) 0.0154(3) Uani 1 1 d . . . . .
C102 C 0.06232(13) 0.94474(12) 0.42764(9) 0.0206(3) Uani 1 1 d . . . . .
C63 C 0.55557(12) 0.75714(12) 0.54248(8) 0.0196(3) Uani 1 1 d . . . . .
H63 H 0.534001 0.735967 0.593040 0.024 Uiso 1 1 calc R U . . .
C16 C 0.43103(11) 0.64989(10) 0.16917(7) 0.0126(2) Uani 1 1 d . . . . .
C95 C 0.11498(11) 1.36263(12) 0.21706(8) 0.0162(3) Uani 1 1 d . . . . .
C64 C 0.65064(12) 0.71352(12) 0.50772(8) 0.0188(3) Uani 1 1 d . . . . .
H64 H 0.694101 0.662065 0.533583 0.023 Uiso 1 1 calc R U . . .
C17 C 0.37243(12) 0.69557(11) 0.10008(8) 0.0155(3) Uani 1 1 d . . . . .
H17A H 0.410266 0.668862 0.053200 0.019 Uiso 1 1 calc R U . . .
H17B H 0.298885 0.674715 0.104764 0.019 Uiso 1 1 calc R U . . .
C44 C 0.32376(14) 0.45234(14) 0.31086(9) 0.0252(3) Uani 1 1 d . . . . .
H44 H 0.338754 0.379922 0.321133 0.030 Uiso 1 1 calc R U . . .
C62 C 0.49121(12) 0.83176(12) 0.50410(8) 0.0190(3) Uani 1 1 d . . . . .
H62 H 0.425671 0.859801 0.528504 0.023 Uiso 1 1 calc R U . . .
C94 C 0.18276(13) 1.41737(12) 0.16720(9) 0.0206(3) Uani 1 1 d . . . . .
C92 C 0.29207(12) 1.26030(13) 0.14649(9) 0.0216(3) Uani 1 1 d . . . . .
C72 C -0.02490(12) 0.98895(12) 0.12905(8) 0.0179(3) Uani 1 1 d . . . . .
C73 C -0.08126(12) 1.05501(13) 0.08120(8) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.40759(13) 0.85867(12) 0.01880(8) 0.0211(3) Uani 1 1 d . . . . .
H19A H 0.359814 0.840660 -0.017084 0.032 Uiso 1 1 calc R U . . .
H19B H 0.480112 0.828476 0.004384 0.032 Uiso 1 1 calc R U . . .
H19C H 0.406862 0.934270 0.018621 0.032 Uiso 1 1 calc R U . . .
C103 C 0.16031(13) 0.94792(12) 0.45436(9) 0.0220(3) Uani 1 1 d . . . . .
C93 C 0.27189(13) 1.36583(14) 0.13148(8) 0.0228(3) Uani 1 1 d . . . . .
C80 C -0.05095(11) 1.25091(10) 0.33263(7) 0.0126(2) Uani 1 1 d . . . . .
C81 C -0.16051(11) 1.25032(11) 0.33347(7) 0.0131(2) Uani 1 1 d . . . . .
C65 C 0.68068(11) 0.74707(11) 0.43402(8) 0.0139(2) Uani 1 1 d . . . . .
C74 C -0.09917(11) 1.15861(13) 0.09560(8) 0.0186(3) Uani 1 1 d . . . . .
C53 C 0.93989(12) 0.62555(13) 0.33694(10) 0.0238(3) Uani 1 1 d . . . . .
H53 H 0.999253 0.576495 0.344033 0.029 Uiso 1 1 calc R U . . .
C13 C 0.48279(11) 0.92760(10) 0.17008(7) 0.0127(2) Uani 1 1 d . . . . .
H13 H 0.457198 0.991114 0.145811 0.015 Uiso 1 1 calc R U . . .
C90 C 0.12952(11) 1.25607(11) 0.23334(8) 0.0146(3) Uani 1 1 d . . . . .
C54 C 0.85951(12) 0.63885(12) 0.39457(9) 0.0208(3) Uani 1 1 d . . . . .
H54 H 0.863006 0.599513 0.441041 0.025 Uiso 1 1 calc R U . . .
C85 C -0.02121(11) 1.30872(11) 0.38876(8) 0.0136(2) Uani 1 1 d . . . . .
C15 C 0.59491(10) 0.83195(10) 0.25790(7) 0.0107(2) Uani 1 1 d . . . . .
C60 C 0.61787(10) 0.82429(10) 0.39584(7) 0.0120(2) Uani 1 1 d . . . . .
C11 C 0.48662(10) 0.74114(10) 0.18922(7) 0.0107(2) Uani 1 1 d . . . . .
C91 C 0.22098(12) 1.20857(12) 0.19551(8) 0.0174(3) Uani 1 1 d . . . . .
C105 C 0.18833(11) 1.09744(11) 0.37197(8) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.44791(10) 0.83372(10) 0.15356(7) 0.0115(2) Uani 1 1 d . . . . .
C101 C 0.02992(11) 1.01964(11) 0.37446(8) 0.0158(3) Uani 1 1 d . . . . .
C75 C -0.06095(11) 1.19305(12) 0.15823(8) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.37015(11) 0.81594(11) 0.09754(7) 0.0126(2) Uani 1 1 d . . . . .
C41 C 0.27866(12) 0.66731(13) 0.28004(8) 0.0204(3) Uani 1 1 d . . . . .
H41 H 0.263758 0.739838 0.270218 0.024 Uiso 1 1 calc R U . . .
C30 C 0.50588(12) 0.55311(11) 0.15419(8) 0.0152(3) Uani 1 1 d . . . . .
C100 C 0.09144(11) 1.09723(11) 0.34202(8) 0.0138(2) Uani 1 1 d . . . . .
C24 C 0.66161(13) 1.07291(12) 0.17793(8) 0.0207(3) Uani 1 1 d . . . . .
H24A H 0.708648 1.023050 0.148375 0.031 Uiso 1 1 calc R U . . .
H24B H 0.703331 1.125984 0.193669 0.031 Uiso 1 1 calc R U . . .
H24C H 0.606563 1.105893 0.147227 0.031 Uiso 1 1 calc R U . . .
C35 C 0.47730(12) 0.46911(12) 0.20322(9) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.61373(15) 0.35844(13) 0.13860(11) 0.0304(4) Uani 1 1 d . . . . .
H33 H 0.651036 0.291929 0.132542 0.037 Uiso 1 1 calc R U . . .
C21 C 0.66937(10) 0.84781(10) 0.31629(7) 0.0115(2) Uani 1 1 d . . . . .
C45 C 0.38349(12) 0.50535(12) 0.25351(8) 0.0183(3) Uani 1 1 d . . . . .
C71 C 0.01280(11) 1.02687(12) 0.19107(8) 0.0157(3) Uani 1 1 d . . . . .
C20 C 0.25848(12) 0.86712(13) 0.12035(9) 0.0216(3) Uani 1 1 d . . . . .
H20A H 0.261167 0.942205 0.121548 0.032 Uiso 1 1 calc R U . . .
H20B H 0.232885 0.839012 0.170289 0.032 Uiso 1 1 calc R U . . .
H20C H 0.209951 0.852886 0.083791 0.032 Uiso 1 1 calc R U . . .
C14 C 0.55626(10) 0.92561(10) 0.22321(7) 0.0110(2) Uani 1 1 d . . . . .
C50 C 0.76734(11) 0.76927(11) 0.31375(8) 0.0142(2) Uani 1 1 d . . . . .
C70 C -0.00483(11) 1.13011(11) 0.20967(8) 0.0143(2) Uani 1 1 d . . . . .
C31 C 0.58832(13) 0.53966(12) 0.09742(9) 0.0202(3) Uani 1 1 d . . . . .
H31 H 0.607792 0.596484 0.064441 0.024 Uiso 1 1 calc R U . . .
C22 C 0.69397(11) 0.96299(11) 0.29821(8) 0.0156(3) Uani 1 1 d . . . . .
H22A H 0.691006 0.999417 0.345335 0.019 Uiso 1 1 calc R U . . .
H22B H 0.766196 0.965535 0.271782 0.019 Uiso 1 1 calc R U . . .
C25 C 0.52876(13) 1.09379(11) 0.28958(8) 0.0186(3) Uani 1 1 d . . . . .
H25A H 0.566007 1.150529 0.304850 0.028 Uiso 1 1 calc R U . . .
H25B H 0.494566 1.058363 0.334257 0.028 Uiso 1 1 calc R U . . .
H25C H 0.474520 1.121863 0.256532 0.028 Uiso 1 1 calc R U . . .
C52 C 0.93524(12) 0.68301(14) 0.26853(10) 0.0254(3) Uani 1 1 d . . . . .
H52 H 0.991629 0.672804 0.229847 0.030 Uiso 1 1 calc R U . . .
C51 C 0.84900(12) 0.75515(13) 0.25618(9) 0.0211(3) Uani 1 1 d . . . . .
H51 H 0.845944 0.793929 0.209459 0.025 Uiso 1 1 calc R U . . .
C23 C 0.60900(11) 1.01637(10) 0.24742(8) 0.0133(2) Uani 1 1 d . . . . .
C2 C 0.54502(13) 0.54344(13) 0.38995(9) 0.0219(3) Uani 1 1 d . . . . .
H2A H 0.588069 0.547593 0.431952 0.033 Uiso 1 1 calc R U . . .
H2B H 0.529847 0.471428 0.386291 0.033 Uiso 1 1 calc R U . . .
H2C H 0.477952 0.587278 0.398447 0.033 Uiso 1 1 calc R U . . .
C32 C 0.64194(14) 0.44141(13) 0.08968(10) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.698041 0.430909 0.050835 0.032 Uiso 1 1 calc R U . . .
C1 C 0.76382(12) 0.50535(12) 0.24031(9) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.743136 0.437369 0.229707 0.032 Uiso 1 1 calc R U . . .
H1B H 0.819004 0.496195 0.275381 0.032 Uiso 1 1 calc R U . . .
H1C H 0.791570 0.540628 0.193414 0.032 Uiso 1 1 calc R U . . .
B1 B 0.04178(12) 1.18343(12) 0.27995(9) 0.0130(3) Uani 1 1 d . . . . .
C34 C 0.53241(15) 0.37103(12) 0.19586(11) 0.0274(3) Uani 1 1 d . . . . .
H34 H 0.514453 0.314271 0.229414 0.033 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
Sn1 C10 2.1219(13) . ?
Sn1 C2 2.1204(16) . ?
Sn1 C1 2.1089(15) . ?
F95 C95 1.3533(17) . ?
F71 C75 1.3556(17) . ?
F85 C85 1.3519(15) . ?
F74 C72 1.3504(17) . ?
F105 C105 1.3510(17) . ?
F104 C104 1.3450(17) . ?
F84 C84 1.3446(15) . ?
F75 C71 1.3498(17) . ?
F93 C93 1.3428(17) . ?
F83 C83 1.3402(16) . ?
F72 C74 1.3478(18) . ?
F73 C73 1.3432(16) . ?
F101 C101 1.3535(16) . ?
F81 C81 1.3526(15) . ?
F91 C91 1.3535(18) . ?
F92 C92 1.3487(18) . ?
F94 C94 1.3446(19) . ?
F102 C102 1.3451(18) . ?
F82 C82 1.3441(16) . ?
F103 C103 1.3423(18) . ?
C83 C82 1.3772(19) . ?
C83 C84 1.382(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(3) . ?
C43 C44 1.386(3) . ?
C55 C65 1.466(2) . ?
C55 C54 1.401(2) . ?
C55 C50 1.408(2) . ?
C82 C81 1.3853(19) . ?
C104 C103 1.377(2) . ?
C104 C105 1.386(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(2) . ?
C61 C60 1.3847(19) . ?
C84 C85 1.378(2) . ?
C10 C15 1.3908(18) . ?
C10 C11 1.3930(18) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(2) . ?
C40 C16 1.5286(19) . ?
C40 C41 1.390(2) . ?
C40 C45 1.402(2) . ?
C102 C103 1.381(2) . ?
C102 C101 1.378(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.387(2) . ?
C63 C62 1.395(2) . ?
C16 C17 1.5610(19) . ?
C16 C11 1.5159(18) . ?
C16 C30 1.520(2) . ?
C95 C94 1.386(2) . ?
C95 C90 1.393(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5572(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(2) . ?
C62 H62 0.9500 . ?
C94 C93 1.377(2) . ?
C92 C93 1.382(2) . ?
C92 C91 1.384(2) . ?
C72 C73 1.374(2) . ?
C72 C71 1.3890(19) . ?
C73 C74 1.378(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.528(2) . ?
C80 C81 1.3882(19) . ?
C80 C85 1.3952(18) . ?
C80 B1 1.650(2) . ?
C65 C60 1.4033(19) . ?
C74 C75 1.382(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(2) . ?
C53 C52 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.3951(18) . ?
C13 C14 1.3942(18) . ?
C90 C91 1.393(2) . ?
C90 B1 1.654(2) . ?
C54 H54 0.9500 . ?
C15 C21 1.5139(17) . ?
C15 C14 1.3960(18) . ?
C60 C21 1.5311(19) . ?
C11 C12 1.3925(18) . ?
C105 C100 1.3890(19) . ?
C12 C18 1.5185(18) . ?
C101 C100 1.395(2) . ?
C75 C70 1.393(2) . ?
C18 C20 1.532(2) . ?
C41 H41 0.9500 . ?
C30 C35 1.406(2) . ?
C30 C31 1.389(2) . ?
C100 B1 1.650(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.5301(19) . ?
C35 C45 1.476(2) . ?
C35 C34 1.398(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(3) . ?
C33 C34 1.385(3) . ?
C21 C50 1.5265(19) . ?
C21 C22 1.5631(19) . ?
C71 C70 1.393(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 C23 1.5172(18) . ?
C50 C51 1.393(2) . ?
C70 B1 1.660(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5607(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.536(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.393(2) . ?
C51 H51 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C32 H32 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Sn1 C10 114.15(6) . . ?
C1 Sn1 C10 124.91(6) . . ?
C1 Sn1 C2 120.86(6) . . ?
F83 C83 C82 120.98(13) . . ?
F83 C83 C84 120.51(12) . . ?
C82 C83 C84 118.50(13) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.05(15) . . ?
C54 C55 C65 130.82(14) . . ?
C54 C55 C50 120.65(14) . . ?
C50 C55 C65 108.44(12) . . ?
F82 C82 C83 119.95(12) . . ?
F82 C82 C81 120.16(12) . . ?
C83 C82 C81 119.89(13) . . ?
F104 C104 C103 119.54(14) . . ?
F104 C104 C105 120.56(14) . . ?
C103 C104 C105 119.89(14) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 118.94(13) . . ?
F84 C84 C83 119.40(12) . . ?
F84 C84 C85 121.11(13) . . ?
C85 C84 C83 119.49(12) . . ?
C15 C10 Sn1 121.02(9) . . ?
C15 C10 C11 116.99(12) . . ?
C11 C10 Sn1 121.98(10) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.78(16) . . ?
C41 C42 H42 119.6 . . ?
C41 C40 C16 128.74(13) . . ?
C41 C40 C45 120.36(14) . . ?
C45 C40 C16 110.87(13) . . ?
F102 C102 C103 119.78(14) . . ?
F102 C102 C101 121.29(14) . . ?
C101 C102 C103 118.93(14) . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.79(14) . . ?
C62 C63 H63 119.6 . . ?
C40 C16 C17 114.94(11) . . ?
C11 C16 C40 110.65(11) . . ?
C11 C16 C17 102.40(11) . . ?
C11 C16 C30 113.72(11) . . ?
C30 C16 C40 101.25(11) . . ?
C30 C16 C17 114.32(11) . . ?
F95 C95 C94 114.78(13) . . ?
F95 C95 C90 121.04(13) . . ?
C94 C95 C90 124.17(14) . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.24(13) . . ?
C65 C64 H64 120.9 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 C16 108.39(10) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.19(16) . . ?
C45 C44 H44 120.9 . . ?
C61 C62 C63 120.77(14) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
F94 C94 C95 120.47(15) . . ?
F94 C94 C93 119.96(14) . . ?
C93 C94 C95 119.56(15) . . ?
F92 C92 C93 120.14(14) . . ?
F92 C92 C91 120.56(15) . . ?
C93 C92 C91 119.29(14) . . ?
F74 C72 C73 119.73(13) . . ?
F74 C72 C71 120.33(14) . . ?
C73 C72 C71 119.95(14) . . ?
F73 C73 C72 120.22(14) . . ?
F73 C73 C74 120.68(14) . . ?
C72 C73 C74 119.09(13) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
F103 C103 C104 120.27(15) . . ?
F103 C103 C102 120.58(15) . . ?
C104 C103 C102 119.14(14) . . ?
F93 C93 C94 120.25(15) . . ?
F93 C93 C92 120.67(15) . . ?
C94 C93 C92 119.08(14) . . ?
C81 C80 C85 112.98(12) . . ?
C81 C80 B1 127.31(12) . . ?
C85 C80 B1 119.40(12) . . ?
F81 C81 C82 114.38(12) . . ?
F81 C81 C80 121.32(12) . . ?
C82 C81 C80 124.30(12) . . ?
C64 C65 C55 130.01(13) . . ?
C64 C65 C60 121.26(13) . . ?
C60 C65 C55 108.70(12) . . ?
F72 C74 C73 120.02(13) . . ?
F72 C74 C75 120.83(14) . . ?
C73 C74 C75 119.14(14) . . ?
C54 C53 H53 119.5 . . ?
C54 C53 C52 121.07(14) . . ?
C52 C53 H53 119.5 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C14 C13 C12 118.15(12) . . ?
C95 C90 C91 113.45(13) . . ?
C95 C90 B1 126.31(13) . . ?
C91 C90 B1 119.44(13) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 C55 118.48(15) . . ?
C53 C54 H54 120.8 . . ?
F85 C85 C84 116.02(12) . . ?
F85 C85 C80 119.19(12) . . ?
C84 C85 C80 124.78(13) . . ?
C10 C15 C21 126.26(12) . . ?
C10 C15 C14 121.60(12) . . ?
C14 C15 C21 112.10(11) . . ?
C61 C60 C65 119.95(13) . . ?
C61 C60 C21 129.24(12) . . ?
C65 C60 C21 110.78(12) . . ?
C10 C11 C16 125.82(12) . . ?
C12 C11 C10 122.13(12) . . ?
C12 C11 C16 111.95(11) . . ?
F91 C91 C92 115.85(13) . . ?
F91 C91 C90 119.71(13) . . ?
C92 C91 C90 124.42(15) . . ?
F105 C105 C104 115.30(13) . . ?
F105 C105 C100 121.10(13) . . ?
C104 C105 C100 123.60(14) . . ?
C13 C12 C18 127.87(12) . . ?
C11 C12 C13 120.30(12) . . ?
C11 C12 C18 111.82(11) . . ?
F101 C101 C102 116.08(13) . . ?
F101 C101 C100 119.21(13) . . ?
C102 C101 C100 124.71(14) . . ?
F71 C75 C74 115.72(13) . . ?
F71 C75 C70 119.52(12) . . ?
C74 C75 C70 124.75(14) . . ?
C19 C18 C17 110.75(11) . . ?
C19 C18 C20 108.74(12) . . ?
C12 C18 C17 102.98(10) . . ?
C12 C18 C19 111.00(11) . . ?
C12 C18 C20 111.49(11) . . ?
C20 C18 C17 111.83(12) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 C42 118.65(16) . . ?
C40 C41 H41 120.7 . . ?
C35 C30 C16 111.21(13) . . ?
C31 C30 C16 128.03(13) . . ?
C31 C30 C35 120.59(14) . . ?
C105 C100 C101 113.61(13) . . ?
C105 C100 B1 126.53(12) . . ?
C101 C100 B1 119.63(12) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C30 C35 C45 108.08(13) . . ?
C34 C35 C30 120.29(15) . . ?
C34 C35 C45 131.54(15) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C34 C33 C32 121.31(16) . . ?
C15 C21 C60 111.11(11) . . ?
C15 C21 C50 112.96(11) . . ?
C15 C21 C22 102.40(10) . . ?
C60 C21 C22 115.05(11) . . ?
C50 C21 C60 101.11(11) . . ?
C50 C21 C22 114.66(11) . . ?
C40 C45 C35 108.45(13) . . ?
C44 C45 C40 120.78(15) . . ?
C44 C45 C35 130.77(15) . . ?
F75 C71 C72 114.73(13) . . ?
F75 C71 C70 121.56(12) . . ?
C72 C71 C70 123.71(14) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 C15 120.74(12) . . ?
C13 C14 C23 127.52(12) . . ?
C15 C14 C23 111.63(11) . . ?
C55 C50 C21 110.90(12) . . ?
C51 C50 C55 120.25(13) . . ?
C51 C50 C21 128.70(13) . . ?
C75 C70 B1 119.39(12) . . ?
C71 C70 C75 113.33(13) . . ?
C71 C70 B1 127.06(13) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.87(15) . . ?
C32 C31 H31 120.6 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 C21 108.15(10) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C53 C52 H52 119.6 . . ?
C51 C52 C53 120.89(15) . . ?
C51 C52 H52 119.6 . . ?
C50 C51 C52 118.67(15) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C24 C23 C22 111.19(12) . . ?
C24 C23 C25 108.78(12) . . ?
C14 C23 C24 109.24(11) . . ?
C14 C23 C22 103.10(11) . . ?
C14 C23 C25 112.00(11) . . ?
C25 C23 C22 112.44(11) . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.39(17) . . ?
C31 C32 H32 119.8 . . ?
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C80 B1 C90 113.03(11) . . ?
C80 B1 C70 113.51(11) . . ?
C90 B1 C70 100.90(11) . . ?
C100 B1 C80 101.97(11) . . ?
C100 B1 C90 114.77(11) . . ?
C100 B1 C70 113.20(11) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 C35 118.55(16) . . ?
C33 C34 H34 120.7 . . ?

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
Sn1 C10 C15 C21 -6.32(18) . . . . ?
Sn1 C10 C15 C14 176.09(10) . . . . ?
Sn1 C10 C11 C16 8.68(18) . . . . ?
Sn1 C10 C11 C12 -175.47(10) . . . . ?
F95 C95 C94 F94 -0.3(2) . . . . ?
F95 C95 C94 C93 179.71(13) . . . . ?
F95 C95 C90 C91 -179.77(12) . . . . ?
F95 C95 C90 B1 10.7(2) . . . . ?
F71 C75 C70 C71 -179.41(12) . . . . ?
F71 C75 C70 B1 -4.40(19) . . . . ?
F74 C72 C73 F73 0.9(2) . . . . ?
F74 C72 C73 C74 -179.94(13) . . . . ?
F74 C72 C71 F75 1.44(19) . . . . ?
F74 C72 C71 C70 -178.46(13) . . . . ?
F105 C105 C100 C101 -177.75(12) . . . . ?
F105 C105 C100 B1 -3.4(2) . . . . ?
F104 C104 C103 F103 -1.1(2) . . . . ?
F104 C104 C103 C102 178.18(14) . . . . ?
F104 C104 C105 F105 0.6(2) . . . . ?
F104 C104 C105 C100 -179.22(13) . . . . ?
F84 C84 C85 F85 -0.5(2) . . . . ?
F84 C84 C85 C80 179.61(13) . . . . ?
F75 C71 C70 C75 177.84(12) . . . . ?
F75 C71 C70 B1 3.3(2) . . . . ?
F83 C83 C82 F82 0.4(2) . . . . ?
F83 C83 C82 C81 -179.13(13) . . . . ?
F83 C83 C84 F84 0.4(2) . . . . ?
F83 C83 C84 C85 -179.51(13) . . . . ?
F72 C74 C75 F71 -0.6(2) . . . . ?
F72 C74 C75 C70 178.23(13) . . . . ?
F73 C73 C74 F72 -0.2(2) . . . . ?
F73 C73 C74 C75 178.46(13) . . . . ?
F101 C101 C100 C105 176.81(12) . . . . ?
F101 C101 C100 B1 2.04(19) . . . . ?
F92 C92 C93 F93 1.1(2) . . . . ?
F92 C92 C93 C94 -179.36(14) . . . . ?
F92 C92 C91 F91 -2.4(2) . . . . ?
F92 C92 C91 C90 179.34(14) . . . . ?
F94 C94 C93 F93 -0.8(2) . . . . ?
F94 C94 C93 C92 179.68(14) . . . . ?
F102 C102 C103 F103 -0.8(2) . . . . ?
F102 C102 C103 C104 179.88(14) . . . . ?
F102 C102 C101 F101 2.4(2) . . . . ?
F102 C102 C101 C100 -176.73(14) . . . . ?
F82 C82 C81 F81 -2.01(19) . . . . ?
F82 C82 C81 C80 178.01(13) . . . . ?
C83 C82 C81 F81 177.54(12) . . . . ?
C83 C82 C81 C80 -2.4(2) . . . . ?
C83 C84 C85 F85 179.37(12) . . . . ?
C83 C84 C85 C80 -0.5(2) . . . . ?
C43 C42 C41 C40 -0.8(2) . . . . ?
C43 C44 C45 C40 -2.7(2) . . . . ?
C43 C44 C45 C35 176.37(15) . . . . ?
C55 C65 C60 C61 175.61(12) . . . . ?
C55 C65 C60 C21 -2.54(15) . . . . ?
C55 C50 C51 C52 0.2(2) . . . . ?
C82 C83 C84 F84 -179.27(13) . . . . ?
C82 C83 C84 C85 0.8(2) . . . . ?
C104 C105 C100 C101 2.1(2) . . . . ?
C104 C105 C100 B1 176.44(13) . . . . ?
C61 C60 C21 C15 -55.21(18) . . . . ?
C61 C60 C21 C50 -175.33(14) . . . . ?
C61 C60 C21 C22 60.54(18) . . . . ?
C84 C83 C82 F82 -179.91(13) . . . . ?
C84 C83 C82 C81 0.5(2) . . . . ?
C10 C15 C21 C60 -68.42(17) . . . . ?
C10 C15 C21 C50 44.40(18) . . . . ?
C10 C15 C21 C22 168.25(13) . . . . ?
C10 C15 C14 C13 0.7(2) . . . . ?
C10 C15 C14 C23 -175.79(12) . . . . ?
C10 C11 C12 C13 -1.9(2) . . . . ?
C10 C11 C12 C18 176.94(12) . . . . ?
C42 C43 C44 C45 -1.3(2) . . . . ?
C40 C16 C17 C18 104.33(13) . . . . ?
C40 C16 C11 C10 67.08(17) . . . . ?
C40 C16 C11 C12 -109.14(13) . . . . ?
C40 C16 C30 C35 2.62(14) . . . . ?
C40 C16 C30 C31 177.81(14) . . . . ?
C102 C101 C100 C105 -4.1(2) . . . . ?
C102 C101 C100 B1 -178.91(14) . . . . ?
C63 C64 C65 C55 -176.69(14) . . . . ?
C63 C64 C65 C60 1.1(2) . . . . ?
C16 C40 C41 C42 179.18(13) . . . . ?
C16 C40 C45 C44 -176.95(13) . . . . ?
C16 C40 C45 C35 3.76(15) . . . . ?
C16 C17 C18 C19 130.97(12) . . . . ?
C16 C17 C18 C12 12.24(14) . . . . ?
C16 C17 C18 C20 -107.58(13) . . . . ?
C16 C11 C12 C13 174.44(12) . . . . ?
C16 C11 C12 C18 -6.68(16) . . . . ?
C16 C30 C35 C45 -0.58(16) . . . . ?
C16 C30 C35 C34 176.27(13) . . . . ?
C16 C30 C31 C32 -174.53(14) . . . . ?
C95 C94 C93 F93 179.24(13) . . . . ?
C95 C94 C93 C92 -0.3(2) . . . . ?
C95 C90 C91 F91 -177.93(12) . . . . ?
C95 C90 C91 C92 0.3(2) . . . . ?
C95 C90 B1 C80 -20.53(19) . . . . ?
C95 C90 B1 C100 -136.92(14) . . . . ?
C95 C90 B1 C70 101.02(15) . . . . ?
C64 C63 C62 C61 -1.2(2) . . . . ?
C64 C65 C60 C61 -2.6(2) . . . . ?
C64 C65 C60 C21 179.24(13) . . . . ?
C17 C16 C11 C10 -169.95(13) . . . . ?
C17 C16 C11 C12 13.83(14) . . . . ?
C17 C16 C30 C35 -121.56(13) . . . . ?
C17 C16 C30 C31 53.64(19) . . . . ?
C44 C43 C42 C41 3.1(2) . . . . ?
C62 C61 C60 C65 2.1(2) . . . . ?
C62 C61 C60 C21 179.91(13) . . . . ?
C62 C63 C64 C65 0.8(2) . . . . ?
C94 C95 C90 C91 1.2(2) . . . . ?
C94 C95 C90 B1 -168.39(13) . . . . ?
C72 C73 C74 F72 -179.32(13) . . . . ?
C72 C73 C74 C75 -0.7(2) . . . . ?
C72 C71 C70 C75 -2.3(2) . . . . ?
C72 C71 C70 B1 -176.81(13) . . . . ?
C73 C72 C71 F75 -178.73(13) . . . . ?
C73 C72 C71 C70 1.4(2) . . . . ?
C73 C74 C75 F71 -179.23(13) . . . . ?
C73 C74 C75 C70 -0.4(2) . . . . ?
C103 C104 C105 F105 -179.46(13) . . . . ?
C103 C104 C105 C100 0.7(2) . . . . ?
C103 C102 C101 F101 -177.62(13) . . . . ?
C103 C102 C101 C100 3.3(2) . . . . ?
C93 C92 C91 F91 176.61(13) . . . . ?
C93 C92 C91 C90 -1.6(2) . . . . ?
C81 C80 C85 F85 178.98(12) . . . . ?
C81 C80 C85 C84 -1.2(2) . . . . ?
C81 C80 B1 C90 127.74(14) . . . . ?
C81 C80 B1 C100 -108.51(15) . . . . ?
C81 C80 B1 C70 13.6(2) . . . . ?
C65 C55 C54 C53 -175.59(15) . . . . ?
C65 C55 C50 C21 0.38(16) . . . . ?
C65 C55 C50 C51 176.29(13) . . . . ?
C65 C60 C21 C15 122.72(12) . . . . ?
C65 C60 C21 C50 2.60(14) . . . . ?
C65 C60 C21 C22 -121.53(13) . . . . ?
C74 C75 C70 C71 1.8(2) . . . . ?
C74 C75 C70 B1 176.79(13) . . . . ?
C53 C52 C51 C50 0.3(2) . . . . ?
C13 C12 C18 C17 175.07(13) . . . . ?
C13 C12 C18 C19 56.52(18) . . . . ?
C13 C12 C18 C20 -64.88(18) . . . . ?
C13 C14 C23 C24 -53.52(19) . . . . ?
C13 C14 C23 C22 -171.83(13) . . . . ?
C13 C14 C23 C25 67.06(18) . . . . ?
C90 C95 C94 F94 178.86(13) . . . . ?
C90 C95 C94 C93 -1.2(2) . . . . ?
C54 C55 C65 C64 -4.2(3) . . . . ?
C54 C55 C65 C60 177.81(15) . . . . ?
C54 C55 C50 C21 -176.51(13) . . . . ?
C54 C55 C50 C51 -0.6(2) . . . . ?
C54 C53 C52 C51 -0.4(3) . . . . ?
C85 C80 C81 F81 -177.34(12) . . . . ?
C85 C80 C81 C82 2.6(2) . . . . ?
C85 C80 B1 C90 -59.16(16) . . . . ?
C85 C80 B1 C100 64.59(15) . . . . ?
C85 C80 B1 C70 -173.31(12) . . . . ?
C15 C10 C11 C16 -172.31(12) . . . . ?
C15 C10 C11 C12 3.55(19) . . . . ?
C15 C21 C50 C55 -120.55(13) . . . . ?
C15 C21 C50 C51 63.98(19) . . . . ?
C15 C21 C22 C23 16.21(14) . . . . ?
C15 C14 C23 C24 122.71(13) . . . . ?
C15 C14 C23 C22 4.41(15) . . . . ?
C15 C14 C23 C25 -116.71(13) . . . . ?
C60 C61 C62 C63 -0.3(2) . . . . ?
C60 C21 C50 C55 -1.76(14) . . . . ?
C60 C21 C50 C51 -177.23(14) . . . . ?
C60 C21 C22 C23 -104.43(13) . . . . ?
C11 C10 C15 C21 174.66(12) . . . . ?
C11 C10 C15 C14 -2.94(19) . . . . ?
C11 C16 C17 C18 -15.70(14) . . . . ?
C11 C16 C30 C35 121.31(13) . . . . ?
C11 C16 C30 C31 -63.49(18) . . . . ?
C11 C12 C18 C17 -3.70(15) . . . . ?
C11 C12 C18 C19 -122.25(13) . . . . ?
C11 C12 C18 C20 116.35(13) . . . . ?
C91 C92 C93 F93 -177.92(14) . . . . ?
C91 C92 C93 C94 1.6(2) . . . . ?
C91 C90 B1 C80 170.48(12) . . . . ?
C91 C90 B1 C100 54.09(17) . . . . ?
C91 C90 B1 C70 -67.97(15) . . . . ?
C105 C104 C103 F103 178.99(14) . . . . ?
C105 C104 C103 C102 -1.7(2) . . . . ?
C105 C100 B1 C80 -104.89(15) . . . . ?
C105 C100 B1 C90 17.7(2) . . . . ?
C105 C100 B1 C70 132.80(14) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C12 C13 C14 C23 176.92(13) . . . . ?
C101 C102 C103 F103 179.13(14) . . . . ?
C101 C102 C103 C104 -0.2(2) . . . . ?
C101 C100 B1 C80 69.15(15) . . . . ?
C101 C100 B1 C90 -168.28(12) . . . . ?
C101 C100 B1 C70 -53.16(17) . . . . ?
C75 C70 B1 C80 56.42(17) . . . . ?
C75 C70 B1 C90 -64.80(15) . . . . ?
C75 C70 B1 C100 172.05(12) . . . . ?
C41 C40 C16 C17 -62.33(18) . . . . ?
C41 C40 C16 C11 53.03(19) . . . . ?
C41 C40 C16 C30 173.91(14) . . . . ?
C41 C40 C45 C44 5.1(2) . . . . ?
C41 C40 C45 C35 -174.24(13) . . . . ?
C30 C16 C17 C18 -139.17(12) . . . . ?
C30 C16 C11 C10 -46.08(18) . . . . ?
C30 C16 C11 C12 137.70(12) . . . . ?
C30 C35 C45 C40 -1.98(16) . . . . ?
C30 C35 C45 C44 178.83(15) . . . . ?
C30 C35 C34 C33 -1.3(2) . . . . ?
C30 C31 C32 C33 -0.6(2) . . . . ?
C35 C30 C31 C32 0.3(2) . . . . ?
C21 C15 C14 C13 -177.17(12) . . . . ?
C21 C15 C14 C23 6.30(16) . . . . ?
C21 C50 C51 C52 175.31(14) . . . . ?
C21 C22 C23 C24 -129.90(12) . . . . ?
C21 C22 C23 C14 -12.97(14) . . . . ?
C21 C22 C23 C25 107.84(13) . . . . ?
C45 C40 C16 C17 119.88(13) . . . . ?
C45 C40 C16 C11 -124.76(12) . . . . ?
C45 C40 C16 C30 -3.87(14) . . . . ?
C45 C40 C41 C42 -3.2(2) . . . . ?
C45 C35 C34 C33 174.73(15) . . . . ?
C71 C72 C73 F73 -178.93(13) . . . . ?
C71 C72 C73 C74 0.2(2) . . . . ?
C71 C70 B1 C80 -129.33(14) . . . . ?
C71 C70 B1 C90 109.45(15) . . . . ?
C71 C70 B1 C100 -13.70(19) . . . . ?
C14 C13 C12 C11 -0.4(2) . . . . ?
C14 C13 C12 C18 -179.09(13) . . . . ?
C14 C15 C21 C60 109.37(13) . . . . ?
C14 C15 C21 C50 -137.81(12) . . . . ?
C14 C15 C21 C22 -13.96(14) . . . . ?
C50 C55 C65 C64 179.35(15) . . . . ?
C50 C55 C65 C60 1.34(16) . . . . ?
C50 C55 C54 C53 0.5(2) . . . . ?
C50 C21 C22 C23 138.92(12) . . . . ?
C31 C30 C35 C45 -176.18(13) . . . . ?
C31 C30 C35 C34 0.7(2) . . . . ?
C22 C21 C50 C55 122.64(13) . . . . ?
C22 C21 C50 C51 -52.83(19) . . . . ?
C52 C53 C54 C55 0.0(2) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
B1 C80 C81 F81 -3.9(2) . . . . ?
B1 C80 C81 C82 176.11(13) . . . . ?
B1 C80 C85 F85 4.94(19) . . . . ?
B1 C80 C85 C84 -175.22(13) . . . . ?
B1 C90 C91 F91 -7.59(19) . . . . ?
B1 C90 C91 C92 170.60(13) . . . . ?
C34 C35 C45 C40 -178.34(16) . . . . ?
C34 C35 C45 C44 2.5(3) . . . . ?
C34 C33 C32 C31 -0.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 292.3 80.1 '2 CH2Cl2'
2 0.325 0.855 0.337 24.2 2.3 ?
3 0.675 0.145 0.663 24.2 2.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_janssenm220712_0m
_database_code_depnum_ccdc_archive 'CCDC 2227200'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;Bremen University
Germany
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H42 Pb'
_chemical_formula_sum            'C43 H42 Pb'
_chemical_formula_weight         765.95
_chemical_melting_point          ?
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1370(7)
_cell_length_b                   12.5545(9)
_cell_length_c                   15.8115(11)
_cell_angle_alpha                101.750(3)
_cell_angle_beta                 96.006(3)
_cell_angle_gamma                109.536(3)
_cell_volume                     1823.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.652
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.6737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.466
_diffrn_reflns_theta_min         2.485
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16293
_reflns_number_total             17740
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00136(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         17740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+1.0433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C32(H32), C54(H54), C51(H51), C52(H52), C31(H31),
 C64(H64), C42(H42), C53(H53), C13(H13), C41(H41), C43(H43), C61(H61), C44(H44),
  C63(H63), C62(H62)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C3(H3A,H3B,H3C),
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.49978(2) 0.72574(2) 0.25820(2) 0.01122(2) Uani 1 1 d . . . . .
C2 C 0.57803(15) 0.66004(13) 0.13287(9) 0.0104(2) Uani 1 1 d . . . . .
H2A H 0.657442 0.724311 0.123495 0.016 Uiso 1 1 calc R U . . .
H2B H 0.499858 0.631684 0.082128 0.016 Uiso 1 1 calc R U . . .
H2C H 0.609988 0.596243 0.139829 0.016 Uiso 1 1 calc R U . . .
C65 C 0.52136(17) 1.08474(13) 0.28923(10) 0.0129(2) Uani 1 1 d . . . . .
C50 C 0.46205(16) 0.94439(13) 0.15583(10) 0.0103(2) Uani 1 1 d . . . . .
C35 C 0.31035(18) 0.38219(14) 0.26947(11) 0.0145(3) Uani 1 1 d . . . . .
C60 C 0.38601(17) 1.00291(13) 0.28698(10) 0.0124(2) Uani 1 1 d . . . . .
C33 C 0.4288(2) 0.29305(16) 0.17096(14) 0.0211(3) Uani 1 1 d . . . . .
H33 H 0.485235 0.246707 0.158933 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3914(2) 0.31278(15) 0.25321(13) 0.0197(3) Uani 1 1 d . . . . .
H34 H 0.420531 0.279645 0.297255 0.024 Uiso 1 1 calc R U . . .
C30 C 0.26370(17) 0.42860(13) 0.20374(10) 0.0123(2) Uani 1 1 d . . . . .
C55 C 0.56797(16) 1.04922(13) 0.20694(10) 0.0118(2) Uani 1 1 d . . . . .
C32 C 0.3845(2) 0.34039(16) 0.10580(13) 0.0198(3) Uani 1 1 d . . . . .
H32 H 0.412201 0.326905 0.050229 0.024 Uiso 1 1 calc R U . . .
C16 C 0.16113(16) 0.48620(13) 0.23466(10) 0.0108(2) Uani 1 1 d . . . . .
C45 C 0.26489(18) 0.42476(14) 0.35041(11) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.32775(16) 0.91919(13) 0.19580(10) 0.0102(2) Uani 1 1 d . . . . .
C10 C 0.27057(15) 0.70437(13) 0.21808(9) 0.0097(2) Uani 1 1 d . . . . .
C40 C 0.18686(16) 0.49422(13) 0.33281(10) 0.0120(2) Uani 1 1 d . . . . .
C14 C 0.09039(16) 0.77760(13) 0.16498(10) 0.0113(2) Uani 1 1 d . . . . .
C54 C 0.69551(18) 1.09753(15) 0.17909(11) 0.0158(3) Uani 1 1 d . . . . .
H54 H 0.766096 1.169231 0.213049 0.019 Uiso 1 1 calc R U . . .
C23 C 0.22382(17) 0.95902(14) 0.13974(11) 0.0137(3) Uani 1 1 d . . . . .
H23A H 0.241041 1.042496 0.164856 0.016 Uiso 1 1 calc R U . . .
H23B H 0.239963 0.949011 0.078418 0.016 Uiso 1 1 calc R U . . .
C51 C 0.48428(18) 0.88699(14) 0.07717(10) 0.0138(3) Uani 1 1 d . . . . .
H51 H 0.412554 0.816699 0.042055 0.017 Uiso 1 1 calc R U . . .
C52 C 0.61361(18) 0.93392(15) 0.05024(11) 0.0163(3) Uani 1 1 d . . . . .
H52 H 0.630889 0.894090 -0.002795 0.020 Uiso 1 1 calc R U . . .
C19 C 0.01576(16) 0.58307(13) 0.18129(10) 0.0114(2) Uani 1 1 d . . . . .
C31 C 0.29979(19) 0.40745(15) 0.12159(11) 0.0162(3) Uani 1 1 d . . . . .
H31 H 0.267535 0.437978 0.076748 0.019 Uiso 1 1 calc R U . . .
C64 C 0.5939(2) 1.17421(15) 0.36390(12) 0.0181(3) Uani 1 1 d . . . . .
H64 H 0.684217 1.230585 0.364287 0.022 Uiso 1 1 calc R U . . .
C1 C 0.55465(19) 0.63582(16) 0.35645(13) 0.0199(3) Uani 1 1 d . . . . .
H1A H 0.650691 0.682307 0.390472 0.030 Uiso 1 1 calc R U . . .
H1B H 0.551498 0.558527 0.325965 0.030 Uiso 1 1 calc R U . . .
H1C H 0.485932 0.627008 0.396172 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1764(2) 0.54546(16) 0.48585(11) 0.0190(3) Uani 1 1 d . . . . .
H42 H 0.146565 0.586512 0.532765 0.023 Uiso 1 1 calc R U . . .
C11 C 0.15782(15) 0.59722(13) 0.21040(9) 0.0098(2) Uani 1 1 d . . . . .
C21 C -0.18066(18) 0.46805(16) 0.24878(12) 0.0185(3) Uani 1 1 d . . . . .
H21A H -0.117860 0.499673 0.306613 0.028 Uiso 1 1 calc R U . . .
H21B H -0.247122 0.389076 0.244885 0.028 Uiso 1 1 calc R U . . .
H21C H -0.234388 0.518403 0.240820 0.028 Uiso 1 1 calc R U . . .
C53 C 0.71748(19) 1.03852(16) 0.10037(12) 0.0177(3) Uani 1 1 d . . . . .
H53 H 0.804293 1.069998 0.080675 0.021 Uiso 1 1 calc R U . . .
C3 C 0.66131(19) 0.90105(15) 0.32660(13) 0.0193(3) Uani 1 1 d . . . . .
H3A H 0.616516 0.946418 0.363276 0.029 Uiso 1 1 calc R U . . .
H3B H 0.700046 0.941938 0.282950 0.029 Uiso 1 1 calc R U . . .
H3C H 0.738543 0.892045 0.363730 0.029 Uiso 1 1 calc R U . . .
C13 C -0.01899(16) 0.67325(14) 0.15931(11) 0.0135(3) Uani 1 1 d . . . . .
H13 H -0.115466 0.663530 0.140848 0.016 Uiso 1 1 calc R U . . .
C41 C 0.14453(17) 0.55662(14) 0.40068(11) 0.0146(3) Uani 1 1 d . . . . .
H41 H 0.094894 0.605932 0.389446 0.018 Uiso 1 1 calc R U . . .
C15 C 0.23368(15) 0.79411(13) 0.19366(10) 0.0099(2) Uani 1 1 d . . . . .
C17 C 0.00757(17) 0.39508(14) 0.18957(12) 0.0156(3) Uani 1 1 d . . . . .
H17A H 0.010757 0.347962 0.131967 0.019 Uiso 1 1 calc R U . . .
H17B H -0.028572 0.341569 0.227069 0.019 Uiso 1 1 calc R U . . .
C26 C 0.0056(2) 0.94397(17) 0.21081(13) 0.0207(3) Uani 1 1 d . . . . .
H26A H -0.089058 0.890046 0.212863 0.031 Uiso 1 1 calc R U . . .
H26B H -0.002882 1.013316 0.195109 0.031 Uiso 1 1 calc R U . . .
H26C H 0.067262 0.967443 0.268600 0.031 Uiso 1 1 calc R U . . .
C43 C 0.2516(2) 0.47456(18) 0.50275(12) 0.0226(3) Uani 1 1 d . . . . .
H43 H 0.271942 0.467486 0.560934 0.027 Uiso 1 1 calc R U . . .
C61 C 0.3258(2) 1.00709(17) 0.36146(11) 0.0187(3) Uani 1 1 d . . . . .
H61 H 0.235704 0.950516 0.361188 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2970(2) 0.41431(17) 0.43514(12) 0.0208(3) Uani 1 1 d . . . . .
H44 H 0.349006 0.366802 0.446724 0.025 Uiso 1 1 calc R U . . .
C24 C 0.07032(17) 0.88303(14) 0.14168(11) 0.0130(2) Uani 1 1 d . . . . .
C25 C -0.02615(18) 0.84937(16) 0.05158(12) 0.0178(3) Uani 1 1 d . . . . .
H25A H 0.011731 0.807281 0.007187 0.027 Uiso 1 1 calc R U . . .
H25B H -0.029287 0.920215 0.035925 0.027 Uiso 1 1 calc R U . . .
H25C H -0.122556 0.799089 0.054047 0.027 Uiso 1 1 calc R U . . .
C18 C -0.09102(17) 0.46335(14) 0.17694(11) 0.0137(3) Uani 1 1 d . . . . .
C63 C 0.5319(2) 1.17965(18) 0.43797(12) 0.0236(4) Uani 1 1 d . . . . .
H63 H 0.579808 1.240702 0.489584 0.028 Uiso 1 1 calc R U . . .
C20 C -0.1918(2) 0.40839(17) 0.08744(13) 0.0215(3) Uani 1 1 d . . . . .
H20A H -0.250673 0.454821 0.079186 0.032 Uiso 1 1 calc R U . . .
H20B H -0.253349 0.328460 0.085308 0.032 Uiso 1 1 calc R U . . .
H20C H -0.135795 0.406745 0.040617 0.032 Uiso 1 1 calc R U . . .
C62 C 0.4000(2) 1.0963(2) 0.43732(12) 0.0252(4) Uani 1 1 d . . . . .
H62 H 0.359895 1.100013 0.489022 0.030 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
Pb1 C2 2.3102(14) . ?
Pb1 C10 2.2536(15) . ?
Pb1 C1 2.2249(17) . ?
Pb1 C3 2.2236(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 C60 1.404(2) . ?
C65 C55 1.466(2) . ?
C65 C64 1.386(2) . ?
C50 C55 1.406(2) . ?
C50 C22 1.525(2) . ?
C50 C51 1.385(2) . ?
C35 C34 1.390(2) . ?
C35 C30 1.404(2) . ?
C35 C45 1.465(2) . ?
C60 C22 1.524(2) . ?
C60 C61 1.382(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C32 1.396(3) . ?
C34 H34 0.9500 . ?
C30 C16 1.519(2) . ?
C30 C31 1.384(2) . ?
C55 C54 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(3) . ?
C16 C40 1.523(2) . ?
C16 C11 1.529(2) . ?
C16 C17 1.576(2) . ?
C45 C40 1.406(2) . ?
C45 C44 1.388(2) . ?
C22 C23 1.576(2) . ?
C22 C15 1.532(2) . ?
C10 C11 1.417(2) . ?
C10 C15 1.410(2) . ?
C40 C41 1.389(2) . ?
C14 C13 1.383(2) . ?
C14 C15 1.408(2) . ?
C14 C24 1.514(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.393(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.537(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C19 C11 1.405(2) . ?
C19 C13 1.388(2) . ?
C19 C18 1.513(2) . ?
C31 H31 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.386(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.398(2) . ?
C42 C43 1.398(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C18 1.531(2) . ?
C53 H53 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13 0.9500 . ?
C41 H41 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.535(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.400(3) . ?
C44 H44 0.9500 . ?
C24 C25 1.533(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 C20 1.533(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.393(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Pb1 C2 107.65(5) . . ?
C1 Pb1 C2 106.52(7) . . ?
C1 Pb1 C10 119.23(6) . . ?
C3 Pb1 C2 106.66(6) . . ?
C3 Pb1 C10 120.04(6) . . ?
C3 Pb1 C1 95.36(7) . . ?
Pb1 C2 H2A 109.5 . . ?
Pb1 C2 H2B 109.5 . . ?
Pb1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C60 C65 C55 108.31(13) . . ?
C64 C65 C60 121.25(15) . . ?
C64 C65 C55 130.16(15) . . ?
C55 C50 C22 109.84(13) . . ?
C51 C50 C55 120.18(14) . . ?
C51 C50 C22 129.65(14) . . ?
C34 C35 C30 120.96(16) . . ?
C34 C35 C45 130.49(15) . . ?
C30 C35 C45 108.49(14) . . ?
C65 C60 C22 110.18(13) . . ?
C61 C60 C65 119.99(15) . . ?
C61 C60 C22 129.83(15) . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C32 120.87(17) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.39(16) . . ?
C33 C34 H34 120.8 . . ?
C35 C30 C16 109.95(14) . . ?
C31 C30 C35 120.37(15) . . ?
C31 C30 C16 129.26(14) . . ?
C50 C55 C65 108.39(13) . . ?
C54 C55 C65 130.65(15) . . ?
C54 C55 C50 120.80(15) . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.57(17) . . ?
C31 C32 H32 119.7 . . ?
C30 C16 C40 101.20(12) . . ?
C30 C16 C11 121.85(12) . . ?
C30 C16 C17 105.56(12) . . ?
C40 C16 C11 115.45(12) . . ?
C40 C16 C17 110.14(12) . . ?
C11 C16 C17 102.17(12) . . ?
C40 C45 C35 108.27(13) . . ?
C44 C45 C35 130.70(16) . . ?
C44 C45 C40 120.77(16) . . ?
C50 C22 C23 105.79(12) . . ?
C50 C22 C15 121.36(12) . . ?
C60 C22 C50 100.90(12) . . ?
C60 C22 C23 110.64(12) . . ?
C60 C22 C15 115.45(12) . . ?
C15 C22 C23 102.36(11) . . ?
C11 C10 Pb1 121.33(10) . . ?
C15 C10 Pb1 121.49(10) . . ?
C15 C10 C11 117.04(13) . . ?
C45 C40 C16 110.02(13) . . ?
C41 C40 C16 129.64(14) . . ?
C41 C40 C45 120.34(15) . . ?
C13 C14 C15 121.54(14) . . ?
C13 C14 C24 124.71(14) . . ?
C15 C14 C24 113.75(13) . . ?
C55 C54 H54 120.7 . . ?
C55 C54 C53 118.59(15) . . ?
C53 C54 H54 120.7 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 C22 107.86(12) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.05(15) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.63(16) . . ?
C53 C52 H52 119.7 . . ?
C11 C19 C18 113.96(13) . . ?
C13 C19 C11 121.34(14) . . ?
C13 C19 C18 124.70(14) . . ?
C30 C31 C32 118.80(16) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C65 C64 H64 120.7 . . ?
C63 C64 C65 118.59(17) . . ?
C63 C64 H64 120.7 . . ?
Pb1 C1 H1A 109.5 . . ?
Pb1 C1 H1B 109.5 . . ?
Pb1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.71(17) . . ?
C43 C42 H42 119.6 . . ?
C10 C11 C16 129.90(13) . . ?
C19 C11 C16 109.13(12) . . ?
C19 C11 C10 120.87(13) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.73(15) . . ?
C52 C53 H53 119.6 . . ?
Pb1 C3 H3A 109.5 . . ?
Pb1 C3 H3B 109.5 . . ?
Pb1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C13 C19 118.34(14) . . ?
C14 C13 H13 120.8 . . ?
C19 C13 H13 120.8 . . ?
C40 C41 C42 118.71(16) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C10 C15 C22 130.15(13) . . ?
C14 C15 C22 108.95(12) . . ?
C14 C15 C10 120.85(13) . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 C16 108.04(12) . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.55(16) . . ?
C44 C43 H43 119.7 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.74(17) . . ?
C62 C61 H61 120.6 . . ?
C45 C44 C43 118.87(17) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C14 C24 C23 101.73(12) . . ?
C14 C24 C26 111.37(13) . . ?
C14 C24 C25 111.55(14) . . ?
C26 C24 C23 112.46(14) . . ?
C25 C24 C23 111.05(13) . . ?
C25 C24 C26 108.61(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C18 C21 111.59(14) . . ?
C19 C18 C17 101.47(12) . . ?
C19 C18 C20 111.93(13) . . ?
C21 C18 C17 112.85(14) . . ?
C21 C18 C20 108.53(14) . . ?
C20 C18 C17 110.41(14) . . ?
C64 C63 H63 119.7 . . ?
C64 C63 C62 120.51(17) . . ?
C62 C63 H63 119.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.84(17) . . ?
C63 C62 H62 119.6 . . ?

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
Pb1 C10 C11 C16 7.1(2) . . . . ?
Pb1 C10 C11 C19 -176.93(11) . . . . ?
Pb1 C10 C15 C22 -5.7(2) . . . . ?
Pb1 C10 C15 C14 177.13(11) . . . . ?
C65 C60 C22 C50 14.29(16) . . . . ?
C65 C60 C22 C23 -97.35(15) . . . . ?
C65 C60 C22 C15 147.02(13) . . . . ?
C65 C60 C61 C62 2.2(3) . . . . ?
C65 C55 C54 C53 173.48(16) . . . . ?
C65 C64 C63 C62 0.5(3) . . . . ?
C50 C55 C54 C53 -1.4(2) . . . . ?
C50 C22 C23 C24 150.98(13) . . . . ?
C50 C22 C15 C10 49.9(2) . . . . ?
C50 C22 C15 C14 -132.65(14) . . . . ?
C50 C51 C52 C53 -1.7(2) . . . . ?
C35 C30 C16 C40 14.22(16) . . . . ?
C35 C30 C16 C11 143.91(14) . . . . ?
C35 C30 C16 C17 -100.59(15) . . . . ?
C35 C30 C31 C32 -0.7(2) . . . . ?
C35 C45 C40 C16 7.67(18) . . . . ?
C35 C45 C40 C41 -172.71(14) . . . . ?
C35 C45 C44 C43 172.94(18) . . . . ?
C60 C65 C55 C50 -1.33(17) . . . . ?
C60 C65 C55 C54 -176.68(16) . . . . ?
C60 C65 C64 C63 1.9(3) . . . . ?
C60 C22 C23 C24 -100.58(15) . . . . ?
C60 C22 C15 C10 -72.4(2) . . . . ?
C60 C22 C15 C14 104.99(15) . . . . ?
C60 C61 C62 C63 0.2(3) . . . . ?
C33 C32 C31 C30 1.7(3) . . . . ?
C34 C35 C30 C16 172.17(15) . . . . ?
C34 C35 C30 C31 -1.1(3) . . . . ?
C34 C35 C45 C40 178.73(18) . . . . ?
C34 C35 C45 C44 4.6(3) . . . . ?
C34 C33 C32 C31 -0.9(3) . . . . ?
C30 C35 C34 C33 1.8(3) . . . . ?
C30 C35 C45 C40 1.76(19) . . . . ?
C30 C35 C45 C44 -172.34(18) . . . . ?
C30 C16 C40 C45 -13.12(16) . . . . ?
C30 C16 C40 C41 167.30(16) . . . . ?
C30 C16 C11 C10 -50.6(2) . . . . ?
C30 C16 C11 C19 133.08(15) . . . . ?
C30 C16 C17 C18 -151.25(13) . . . . ?
C55 C65 C60 C22 -8.74(17) . . . . ?
C55 C65 C60 C61 171.28(15) . . . . ?
C55 C65 C64 C63 -171.32(17) . . . . ?
C55 C50 C22 C60 -15.08(15) . . . . ?
C55 C50 C22 C23 100.24(14) . . . . ?
C55 C50 C22 C15 -144.12(13) . . . . ?
C55 C50 C51 C52 0.8(2) . . . . ?
C55 C54 C53 C52 0.5(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C16 C30 C31 C32 -172.46(16) . . . . ?
C16 C40 C41 C42 177.19(15) . . . . ?
C16 C17 C18 C19 20.81(16) . . . . ?
C16 C17 C18 C21 -98.72(15) . . . . ?
C16 C17 C18 C20 139.63(14) . . . . ?
C45 C35 C34 C33 -174.83(18) . . . . ?
C45 C35 C30 C16 -10.52(18) . . . . ?
C45 C35 C30 C31 176.26(15) . . . . ?
C45 C40 C41 C42 -2.4(2) . . . . ?
C22 C50 C55 C65 10.84(17) . . . . ?
C22 C50 C55 C54 -173.27(14) . . . . ?
C22 C50 C51 C52 173.48(15) . . . . ?
C22 C60 C61 C62 -177.82(17) . . . . ?
C22 C23 C24 C14 -21.48(16) . . . . ?
C22 C23 C24 C26 97.77(15) . . . . ?
C22 C23 C24 C25 -140.29(14) . . . . ?
C40 C16 C11 C10 72.7(2) . . . . ?
C40 C16 C11 C19 -103.64(15) . . . . ?
C40 C16 C17 C18 100.28(15) . . . . ?
C40 C45 C44 C43 -0.5(3) . . . . ?
C23 C22 C15 C10 167.31(15) . . . . ?
C23 C22 C15 C14 -15.27(16) . . . . ?
C51 C50 C55 C65 -175.17(14) . . . . ?
C51 C50 C55 C54 0.7(2) . . . . ?
C51 C50 C22 C60 171.68(15) . . . . ?
C51 C50 C22 C23 -73.01(19) . . . . ?
C51 C50 C22 C15 42.6(2) . . . . ?
C51 C52 C53 C54 1.0(3) . . . . ?
C31 C30 C16 C40 -173.34(16) . . . . ?
C31 C30 C16 C11 -43.7(2) . . . . ?
C31 C30 C16 C17 71.9(2) . . . . ?
C64 C65 C60 C22 176.73(15) . . . . ?
C64 C65 C60 C61 -3.2(2) . . . . ?
C64 C65 C55 C50 172.56(17) . . . . ?
C64 C65 C55 C54 -2.8(3) . . . . ?
C64 C63 C62 C61 -1.5(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C11 C16 C40 C45 -146.74(13) . . . . ?
C11 C16 C40 C41 33.7(2) . . . . ?
C11 C16 C17 C18 -22.90(16) . . . . ?
C11 C10 C15 C22 178.58(14) . . . . ?
C11 C10 C15 C14 1.4(2) . . . . ?
C11 C19 C13 C14 1.3(2) . . . . ?
C11 C19 C18 C21 109.24(16) . . . . ?
C11 C19 C18 C17 -11.19(18) . . . . ?
C11 C19 C18 C20 -128.92(16) . . . . ?
C13 C14 C15 C22 -177.99(14) . . . . ?
C13 C14 C15 C10 -0.3(2) . . . . ?
C13 C14 C24 C23 -167.55(15) . . . . ?
C13 C14 C24 C26 72.4(2) . . . . ?
C13 C14 C24 C25 -49.1(2) . . . . ?
C13 C19 C11 C16 176.58(14) . . . . ?
C13 C19 C11 C10 -0.2(2) . . . . ?
C13 C19 C18 C21 -70.6(2) . . . . ?
C13 C19 C18 C17 168.97(16) . . . . ?
C13 C19 C18 C20 51.2(2) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C15 C22 C23 C24 22.98(16) . . . . ?
C15 C10 C11 C16 -177.19(14) . . . . ?
C15 C10 C11 C19 -1.2(2) . . . . ?
C15 C14 C13 C19 -1.1(2) . . . . ?
C15 C14 C24 C23 12.31(17) . . . . ?
C15 C14 C24 C26 -107.71(16) . . . . ?
C15 C14 C24 C25 130.76(15) . . . . ?
C17 C16 C40 C45 98.22(15) . . . . ?
C17 C16 C40 C41 -81.36(19) . . . . ?
C17 C16 C11 C10 -167.77(15) . . . . ?
C17 C16 C11 C19 15.89(16) . . . . ?
C43 C42 C41 C40 1.1(3) . . . . ?
C61 C60 C22 C50 -165.74(17) . . . . ?
C61 C60 C22 C23 82.6(2) . . . . ?
C61 C60 C22 C15 -33.0(2) . . . . ?
C44 C45 C40 C16 -177.54(16) . . . . ?
C44 C45 C40 C41 2.1(2) . . . . ?
C24 C14 C13 C19 178.74(15) . . . . ?
C24 C14 C15 C22 2.15(18) . . . . ?
C24 C14 C15 C10 179.85(14) . . . . ?
C18 C19 C11 C16 -3.27(18) . . . . ?
C18 C19 C11 C10 180.00(14) . . . . ?
C18 C19 C13 C14 -178.84(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 289.8 56.3 '1.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_janssenm211130_0m
_database_code_depnum_ccdc_archive 'CCDC 2227201'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;Bremen University
Germany
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H39 Si, B C24 F20'
_chemical_formula_sum            'C66 H39 B F20 Si'
_chemical_formula_weight         1250.87
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5128(11)
_cell_length_b                   17.7699(16)
_cell_length_c                   29.707(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.346(3)
_cell_angle_gamma                90
_cell_volume                     5533.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1626 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9283.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            138018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9772
_reflns_number_total             13729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         13729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+4.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C54(H54), C31(H31), C13(H13), C61(H61), C34(H34), C53(H53),
 C52(H52), C64(H64), C62(H62), C63(H63), C32(H32), C41(H41), C43(H43), C33(H33),
  C44(H44), C42(H42)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.53533(5) 0.28427(3) 0.59197(2) 0.01703(12) Uani 1 1 d . . . . .
F101 F 0.13555(12) 0.39824(7) 0.77249(4) 0.0259(3) Uani 1 1 d . . . . .
F91 F 0.04508(11) 0.52933(7) 0.81265(4) 0.0260(3) Uani 1 1 d . . . . .
F95 F 0.49543(12) 0.54786(7) 0.81366(4) 0.0284(3) Uani 1 1 d . . . . .
F92 F 0.02296(12) 0.65243(7) 0.76324(4) 0.0290(3) Uani 1 1 d . . . . .
F85 F 0.41848(13) 0.33220(7) 0.89809(4) 0.0340(3) Uani 1 1 d . . . . .
F81 F 0.39339(12) 0.44040(7) 0.75163(4) 0.0278(3) Uani 1 1 d . . . . .
F94 F 0.46939(12) 0.67123(7) 0.76360(4) 0.0293(3) Uani 1 1 d . . . . .
F82 F 0.55383(12) 0.33855(7) 0.72595(4) 0.0326(3) Uani 1 1 d . . . . .
F83 F 0.65683(12) 0.23354(7) 0.78494(5) 0.0338(3) Uani 1 1 d . . . . .
F93 F 0.23261(13) 0.72650(6) 0.73769(4) 0.0306(3) Uani 1 1 d . . . . .
F75 F 0.14516(14) 0.54259(7) 0.90318(4) 0.0345(3) Uani 1 1 d . . . . .
F105 F 0.19281(14) 0.38923(7) 0.93245(4) 0.0351(3) Uani 1 1 d . . . . .
F102 F -0.06555(13) 0.30785(7) 0.77484(4) 0.0338(3) Uani 1 1 d . . . . .
F84 F 0.58034(13) 0.22987(7) 0.87108(5) 0.0394(3) Uani 1 1 d . . . . .
F71 F 0.57238(13) 0.46388(8) 0.89416(5) 0.0397(3) Uani 1 1 d . . . . .
F103 F -0.13806(15) 0.25515(9) 0.85529(5) 0.0483(4) Uani 1 1 d . . . . .
F72 F 0.63996(15) 0.54624(9) 0.96631(5) 0.0532(5) Uani 1 1 d . . . . .
F104 F -0.00500(16) 0.29760(9) 0.93331(5) 0.0509(4) Uani 1 1 d . . . . .
F74 F 0.21727(18) 0.62612(8) 0.97482(5) 0.0526(4) Uani 1 1 d . . . . .
F73 F 0.46522(19) 0.62858(8) 1.00805(5) 0.0591(5) Uani 1 1 d . . . . .
C15 C 0.44715(18) 0.43858(10) 0.61004(6) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.54738(18) 0.38543(10) 0.61033(6) 0.0141(4) Uani 1 1 d . . . . .
C40 C 0.82668(18) 0.36330(12) 0.58180(7) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.78912(18) 0.36620(11) 0.63053(6) 0.0180(4) Uani 1 1 d . . . . .
C21 C 0.30963(18) 0.43126(10) 0.58955(6) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.46653(18) 0.50898(11) 0.63042(6) 0.0170(4) Uani 1 1 d . . . . .
C90 C 0.2724(2) 0.52915(11) 0.81453(6) 0.0211(4) Uani 1 1 d . . . . .
C50 C 0.23581(17) 0.36669(10) 0.60890(6) 0.0163(4) Uani 1 1 d . . . . .
C92 C 0.1402(2) 0.62561(11) 0.77547(6) 0.0220(4) Uani 1 1 d . . . . .
C55 C 0.18378(18) 0.31974(11) 0.57444(6) 0.0183(4) Uani 1 1 d . . . . .
C65 C 0.22322(18) 0.34799(11) 0.53103(6) 0.0188(4) Uani 1 1 d . . . . .
C60 C 0.29767(18) 0.41220(11) 0.53944(6) 0.0178(4) Uani 1 1 d . . . . .
C11 C 0.66376(18) 0.40967(10) 0.63118(6) 0.0156(4) Uani 1 1 d . . . . .
C101 C 0.1029(2) 0.37596(11) 0.81357(6) 0.0225(4) Uani 1 1 d . . . . .
C82 C 0.5226(2) 0.33826(12) 0.76907(7) 0.0253(5) Uani 1 1 d . . . . .
C51 C 0.21287(19) 0.35378(11) 0.65363(7) 0.0209(4) Uani 1 1 d . . . . .
H51 H 0.248469 0.385717 0.676943 0.025 Uiso 1 1 calc R U . . .
C30 C 0.76263(17) 0.28401(11) 0.63932(6) 0.0172(4) Uani 1 1 d . . . . .
C54 C 0.10857(19) 0.25890(11) 0.58466(7) 0.0231(4) Uani 1 1 d . . . . .
H54 H 0.073598 0.226557 0.561448 0.028 Uiso 1 1 calc R U . . .
C31 C 0.75507(19) 0.24641(12) 0.67992(7) 0.0217(4) Uani 1 1 d . . . . .
H31 H 0.761011 0.273122 0.707695 0.026 Uiso 1 1 calc R U . . .
C35 C 0.75014(18) 0.24419(12) 0.59792(7) 0.0223(4) Uani 1 1 d . . . . .
C45 C 0.79785(19) 0.29335(13) 0.56261(7) 0.0246(5) Uani 1 1 d . . . . .
C23 C 0.35116(19) 0.55998(11) 0.62392(6) 0.0207(4) Uani 1 1 d . . . . .
C93 C 0.2452(2) 0.66345(11) 0.76285(6) 0.0232(4) Uani 1 1 d . . . . .
C13 C 0.5818(2) 0.52794(11) 0.65390(6) 0.0198(4) Uani 1 1 d . . . . .
H13 H 0.591650 0.574660 0.669315 0.024 Uiso 1 1 calc R U . . .
C102 C -0.0006(2) 0.32843(12) 0.81381(7) 0.0271(5) Uani 1 1 d . . . . .
C95 C 0.3749(2) 0.57088(11) 0.80134(7) 0.0228(4) Uani 1 1 d . . . . .
C83 C 0.5732(2) 0.28425(12) 0.79851(8) 0.0279(5) Uani 1 1 d . . . . .
C91 C 0.1551(2) 0.56057(11) 0.80114(6) 0.0215(4) Uani 1 1 d . . . . .
C105 C 0.1319(2) 0.37193(12) 0.89185(7) 0.0286(5) Uani 1 1 d . . . . .
C61 C 0.34720(19) 0.45124(13) 0.50451(7) 0.0244(4) Uani 1 1 d . . . . .
H61 H 0.395799 0.495750 0.510256 0.029 Uiso 1 1 calc R U . . .
C84 C 0.5354(2) 0.28331(12) 0.84188(8) 0.0289(5) Uani 1 1 d . . . . .
C85 C 0.4518(2) 0.33691(12) 0.85502(7) 0.0272(5) Uani 1 1 d . . . . .
C17 C 0.88013(19) 0.40941(11) 0.66515(7) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.960961 0.421301 0.651616 0.028 Uiso 1 1 calc R U . . .
H17B H 0.900151 0.377921 0.692251 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8132(2) 0.48361(11) 0.67861(7) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.68141(19) 0.47717(11) 0.65423(6) 0.0182(4) Uani 1 1 d . . . . .
C100 C 0.1731(2) 0.40167(11) 0.85229(7) 0.0226(4) Uani 1 1 d . . . . .
C34 C 0.7325(2) 0.16536(12) 0.59793(8) 0.0301(5) Uani 1 1 d . . . . .
H34 H 0.724259 0.138070 0.570359 0.036 Uiso 1 1 calc R U . . .
C94 C 0.3645(2) 0.63565(11) 0.77587(7) 0.0228(4) Uani 1 1 d . . . . .
C53 C 0.0852(2) 0.24606(12) 0.62944(8) 0.0266(5) Uani 1 1 d . . . . .
H53 H 0.033501 0.204692 0.636855 0.032 Uiso 1 1 calc R U . . .
C52 C 0.1367(2) 0.29310(12) 0.66349(7) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.119465 0.283588 0.693910 0.030 Uiso 1 1 calc R U . . .
C64 C 0.20058(19) 0.32050(13) 0.48721(7) 0.0249(5) Uani 1 1 d . . . . .
H64 H 0.150712 0.276515 0.481315 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2491(2) 0.50924(11) 0.60004(7) 0.0244(4) Uani 1 1 d . . . . .
H22A H 0.214758 0.533237 0.571592 0.029 Uiso 1 1 calc R U . . .
H22B H 0.177862 0.502018 0.619578 0.029 Uiso 1 1 calc R U . . .
C1 C 0.4527(2) 0.22228(11) 0.62974(7) 0.0234(4) Uani 1 1 d . . . . .
H1A H 0.482090 0.233197 0.661153 0.035 Uiso 1 1 calc R U . . .
H1B H 0.471388 0.169671 0.622868 0.035 Uiso 1 1 calc R U . . .
H1C H 0.360519 0.230912 0.625336 0.035 Uiso 1 1 calc R U . . .
C81 C 0.4389(2) 0.39097(11) 0.78379(7) 0.0238(4) Uani 1 1 d . . . . .
C75 C 0.2700(2) 0.54023(12) 0.91789(7) 0.0312(5) Uani 1 1 d . . . . .
C62 C 0.3243(2) 0.42395(14) 0.46078(7) 0.0305(5) Uani 1 1 d . . . . .
H62 H 0.358016 0.449974 0.436410 0.037 Uiso 1 1 calc R U . . .
C63 C 0.2529(2) 0.35920(14) 0.45234(7) 0.0299(5) Uani 1 1 d . . . . .
H63 H 0.239569 0.340971 0.422290 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7386(2) 0.16896(12) 0.67912(8) 0.0295(5) Uani 1 1 d . . . . .
H32 H 0.734865 0.142506 0.706780 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5082(2) 0.26252(12) 0.53150(7) 0.0254(5) Uani 1 1 d . . . . .
H2A H 0.416344 0.259616 0.523214 0.038 Uiso 1 1 calc R U . . .
H2B H 0.548071 0.214165 0.525227 0.038 Uiso 1 1 calc R U . . .
H2C H 0.545839 0.302197 0.513828 0.038 Uiso 1 1 calc R U . . .
C70 C 0.3533(2) 0.49639(12) 0.89526(7) 0.0268(5) Uani 1 1 d . . . . .
C41 C 0.8806(2) 0.41869(14) 0.55650(8) 0.0314(5) Uani 1 1 d . . . . .
H41 H 0.899539 0.467017 0.568950 0.038 Uiso 1 1 calc R U . . .
C80 C 0.4015(2) 0.39494(11) 0.82744(7) 0.0237(4) Uani 1 1 d . . . . .
C71 C 0.4781(2) 0.50110(13) 0.91292(7) 0.0312(5) Uani 1 1 d . . . . .
C103 C -0.0384(2) 0.30209(13) 0.85429(8) 0.0338(5) Uani 1 1 d . . . . .
C74 C 0.3039(3) 0.58446(13) 0.95546(8) 0.0375(6) Uani 1 1 d . . . . .
C73 C 0.4286(3) 0.58589(13) 0.97177(7) 0.0417(7) Uani 1 1 d . . . . .
C43 C 0.8774(2) 0.33228(18) 0.49357(8) 0.0420(7) Uani 1 1 d . . . . .
H43 H 0.895949 0.322481 0.463316 0.050 Uiso 1 1 calc R U . . .
C72 C 0.5163(3) 0.54491(14) 0.95075(8) 0.0388(7) Uani 1 1 d . . . . .
C33 C 0.7275(2) 0.12900(12) 0.63843(9) 0.0337(5) Uani 1 1 d . . . . .
H33 H 0.716333 0.075966 0.638890 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8218(2) 0.27664(16) 0.51817(7) 0.0350(6) Uani 1 1 d . . . . .
H44 H 0.800682 0.228918 0.505250 0.042 Uiso 1 1 calc R U . . .
C104 C 0.0295(2) 0.32417(14) 0.89353(7) 0.0352(6) Uani 1 1 d . . . . .
C19 C 0.8013(2) 0.48644(14) 0.72972(7) 0.0337(5) Uani 1 1 d . . . . .
H19A H 0.755761 0.441658 0.739103 0.050 Uiso 1 1 calc R U . . .
H19B H 0.753950 0.531659 0.737232 0.050 Uiso 1 1 calc R U . . .
H19C H 0.886621 0.487795 0.745474 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8838(2) 0.55357(13) 0.66381(9) 0.0372(6) Uani 1 1 d . . . . .
H20A H 0.969581 0.554813 0.679228 0.056 Uiso 1 1 calc R U . . .
H20B H 0.836814 0.598758 0.671638 0.056 Uiso 1 1 calc R U . . .
H20C H 0.890321 0.551972 0.631092 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9064(2) 0.40169(18) 0.51239(8) 0.0417(7) Uani 1 1 d . . . . .
H42 H 0.944835 0.438787 0.494820 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3823(2) 0.62732(13) 0.59405(9) 0.0379(6) Uani 1 1 d . . . . .
H25A H 0.457299 0.653797 0.607737 0.057 Uiso 1 1 calc R U . . .
H25B H 0.309332 0.661814 0.591403 0.057 Uiso 1 1 calc R U . . .
H25C H 0.399929 0.609226 0.563991 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3106(3) 0.58954(17) 0.66869(8) 0.0459(7) Uani 1 1 d . . . . .
H24A H 0.293376 0.547099 0.688391 0.069 Uiso 1 1 calc R U . . .
H24B H 0.233312 0.620040 0.663346 0.069 Uiso 1 1 calc R U . . .
H24C H 0.379149 0.620536 0.683186 0.069 Uiso 1 1 calc R U . . .
B1 B 0.2998(2) 0.45473(13) 0.84735(8) 0.0234(5) 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
Si1 C10 1.8800(19) . ?
Si1 C35 2.362(2) . ?
Si1 C1 1.837(2) . ?
Si1 C2 1.839(2) . ?
F101 C101 1.352(2) . ?
F91 C91 1.350(2) . ?
F95 C95 1.355(2) . ?
F92 C92 1.346(2) . ?
F85 C85 1.355(2) . ?
F81 C81 1.358(2) . ?
F94 C94 1.345(2) . ?
F82 C82 1.346(2) . ?
F83 C83 1.342(2) . ?
F93 C93 1.348(2) . ?
F75 C75 1.352(3) . ?
F105 C105 1.357(2) . ?
F102 C102 1.349(2) . ?
F84 C84 1.348(2) . ?
F71 C71 1.347(3) . ?
F103 C103 1.342(3) . ?
F72 C72 1.346(3) . ?
F104 C104 1.348(3) . ?
F74 C74 1.337(3) . ?
F73 C73 1.350(3) . ?
C15 C10 1.415(3) . ?
C15 C21 1.531(3) . ?
C15 C14 1.398(3) . ?
C10 C11 1.397(3) . ?
C40 C16 1.530(3) . ?
C40 C45 1.391(3) . ?
C40 C41 1.386(3) . ?
C16 C11 1.529(3) . ?
C16 C30 1.513(3) . ?
C16 C17 1.553(3) . ?
C21 C50 1.522(3) . ?
C21 C60 1.523(3) . ?
C21 C22 1.566(3) . ?
C14 C23 1.515(3) . ?
C14 C13 1.393(3) . ?
C90 C95 1.389(3) . ?
C90 C91 1.384(3) . ?
C90 B1 1.655(3) . ?
C50 C55 1.399(3) . ?
C50 C51 1.388(3) . ?
C92 C93 1.369(3) . ?
C92 C91 1.387(3) . ?
C55 C65 1.473(3) . ?
C55 C54 1.386(3) . ?
C65 C60 1.396(3) . ?
C65 C64 1.394(3) . ?
C60 C61 1.382(3) . ?
C11 C12 1.387(3) . ?
C101 C102 1.378(3) . ?
C101 C100 1.396(3) . ?
C82 C83 1.378(3) . ?
C82 C81 1.379(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C30 C31 1.386(3) . ?
C30 C35 1.416(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C35 C45 1.481(3) . ?
C35 C34 1.413(3) . ?
C45 C44 1.395(3) . ?
C23 C22 1.534(3) . ?
C23 C25 1.540(3) . ?
C23 C24 1.520(3) . ?
C93 C94 1.376(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(3) . ?
C102 C103 1.377(3) . ?
C95 C94 1.377(3) . ?
C83 C84 1.377(3) . ?
C105 C100 1.388(3) . ?
C105 C104 1.374(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(3) . ?
C84 C85 1.372(3) . ?
C85 C80 1.396(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.561(3) . ?
C18 C12 1.518(3) . ?
C18 C19 1.534(3) . ?
C18 C20 1.530(3) . ?
C100 B1 1.648(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.370(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.390(3) . ?
C52 H52 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.391(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C81 C80 1.385(3) . ?
C75 C70 1.384(3) . ?
C75 C74 1.389(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(3) . ?
C63 H63 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.399(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C70 C71 1.378(3) . ?
C70 B1 1.664(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C80 B1 1.648(3) . ?
C71 C72 1.401(3) . ?
C103 C104 1.377(3) . ?
C74 C73 1.363(4) . ?
C73 C72 1.363(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C43 C42 1.378(4) . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Si1 C35 102.92(8) . . ?
C1 Si1 C10 114.88(9) . . ?
C1 Si1 C35 105.50(9) . . ?
C1 Si1 C2 115.17(10) . . ?
C2 Si1 C10 119.11(9) . . ?
C2 Si1 C35 94.94(8) . . ?
C10 C15 C21 128.77(16) . . ?
C14 C15 C10 120.71(17) . . ?
C14 C15 C21 110.52(16) . . ?
C15 C10 Si1 127.07(14) . . ?
C11 C10 Si1 117.45(14) . . ?
C11 C10 C15 115.08(16) . . ?
C45 C40 C16 110.72(18) . . ?
C41 C40 C16 129.4(2) . . ?
C41 C40 C45 119.9(2) . . ?
C40 C16 C17 116.92(17) . . ?
C11 C16 C40 108.26(15) . . ?
C11 C16 C17 103.31(15) . . ?
C30 C16 C40 101.23(16) . . ?
C30 C16 C11 108.38(15) . . ?
C30 C16 C17 118.37(16) . . ?
C15 C21 C22 103.38(15) . . ?
C50 C21 C15 114.03(15) . . ?
C50 C21 C60 101.23(15) . . ?
C50 C21 C22 111.44(15) . . ?
C60 C21 C15 114.40(15) . . ?
C60 C21 C22 112.74(15) . . ?
C15 C14 C23 113.03(17) . . ?
C13 C14 C15 121.75(17) . . ?
C13 C14 C23 125.22(17) . . ?
C95 C90 B1 119.22(18) . . ?
C91 C90 C95 113.40(18) . . ?
C91 C90 B1 127.10(19) . . ?
C55 C50 C21 110.83(16) . . ?
C51 C50 C21 128.08(18) . . ?
C51 C50 C55 121.02(18) . . ?
F92 C92 C93 119.57(18) . . ?
F92 C92 C91 120.44(19) . . ?
C93 C92 C91 119.99(19) . . ?
C50 C55 C65 108.48(17) . . ?
C54 C55 C50 120.17(18) . . ?
C54 C55 C65 131.35(18) . . ?
C60 C65 C55 108.26(17) . . ?
C64 C65 C55 131.22(19) . . ?
C64 C65 C60 120.50(19) . . ?
C65 C60 C21 111.13(17) . . ?
C61 C60 C21 127.91(18) . . ?
C61 C60 C65 120.93(18) . . ?
C10 C11 C16 124.44(16) . . ?
C12 C11 C10 124.44(17) . . ?
C12 C11 C16 111.10(16) . . ?
F101 C101 C102 116.02(17) . . ?
F101 C101 C100 119.58(18) . . ?
C102 C101 C100 124.40(19) . . ?
F82 C82 C83 119.76(19) . . ?
F82 C82 C81 120.44(18) . . ?
C83 C82 C81 119.8(2) . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.40(19) . . ?
C52 C51 H51 120.8 . . ?
C31 C30 C16 129.70(18) . . ?
C31 C30 C35 120.46(19) . . ?
C35 C30 C16 109.79(17) . . ?
C55 C54 H54 120.6 . . ?
C55 C54 C53 118.85(19) . . ?
C53 C54 H54 120.6 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(2) . . ?
C32 C31 H31 120.7 . . ?
C30 C35 Si1 86.53(12) . . ?
C30 C35 C45 107.83(18) . . ?
C45 C35 Si1 98.19(12) . . ?
C34 C35 Si1 100.03(14) . . ?
C34 C35 C30 119.9(2) . . ?
C34 C35 C45 129.5(2) . . ?
C40 C45 C35 108.17(17) . . ?
C40 C45 C44 121.9(2) . . ?
C44 C45 C35 129.8(2) . . ?
C14 C23 C22 103.44(16) . . ?
C14 C23 C25 109.61(17) . . ?
C14 C23 C24 111.72(16) . . ?
C22 C23 C25 111.22(17) . . ?
C24 C23 C22 112.0(2) . . ?
C24 C23 C25 108.7(2) . . ?
F93 C93 C92 120.82(19) . . ?
F93 C93 C94 120.3(2) . . ?
C92 C93 C94 118.92(18) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 C14 118.40(17) . . ?
C12 C13 H13 120.8 . . ?
F102 C102 C101 120.70(19) . . ?
F102 C102 C103 119.8(2) . . ?
C103 C102 C101 119.55(19) . . ?
F95 C95 C90 119.50(17) . . ?
F95 C95 C94 115.75(19) . . ?
C94 C95 C90 124.7(2) . . ?
F83 C83 C82 120.5(2) . . ?
F83 C83 C84 121.00(19) . . ?
C84 C83 C82 118.5(2) . . ?
F91 C91 C90 121.52(18) . . ?
F91 C91 C92 114.76(18) . . ?
C90 C91 C92 123.7(2) . . ?
F105 C105 C100 120.6(2) . . ?
F105 C105 C104 115.19(19) . . ?
C104 C105 C100 124.16(19) . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.5(2) . . ?
C62 C61 H61 120.7 . . ?
F84 C84 C83 119.9(2) . . ?
F84 C84 C85 120.5(2) . . ?
C85 C84 C83 119.61(19) . . ?
F85 C85 C84 116.29(18) . . ?
F85 C85 C80 119.1(2) . . ?
C84 C85 C80 124.6(2) . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C16 C17 C18 108.68(15) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C12 C18 C17 103.11(15) . . ?
C12 C18 C19 109.56(18) . . ?
C12 C18 C20 111.68(17) . . ?
C19 C18 C17 110.71(17) . . ?
C20 C18 C17 112.02(19) . . ?
C20 C18 C19 109.61(18) . . ?
C11 C12 C18 112.57(17) . . ?
C13 C12 C11 119.23(18) . . ?
C13 C12 C18 128.17(17) . . ?
C101 C100 B1 119.64(18) . . ?
C105 C100 C101 113.18(19) . . ?
C105 C100 B1 126.86(18) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.8(2) . . ?
C33 C34 H34 120.6 . . ?
F94 C94 C93 120.22(18) . . ?
F94 C94 C95 120.61(19) . . ?
C93 C94 C95 119.2(2) . . ?
C54 C53 H53 119.6 . . ?
C54 C53 C52 120.7(2) . . ?
C52 C53 H53 119.6 . . ?
C51 C52 C53 120.84(19) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C65 C64 H64 120.9 . . ?
C63 C64 C65 118.2(2) . . ?
C63 C64 H64 120.9 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 C21 109.37(16) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F81 C81 C82 114.56(18) . . ?
F81 C81 C80 121.07(19) . . ?
C82 C81 C80 124.37(19) . . ?
F75 C75 C70 119.68(18) . . ?
F75 C75 C74 115.2(2) . . ?
C70 C75 C74 125.1(2) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.0(2) . . ?
C62 C63 H63 119.5 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(2) . . ?
C33 C32 H32 119.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C75 C70 B1 118.71(19) . . ?
C71 C70 C75 113.6(2) . . ?
C71 C70 B1 127.1(2) . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.3(2) . . ?
C42 C41 H41 120.9 . . ?
C85 C80 B1 119.51(19) . . ?
C81 C80 C85 113.0(2) . . ?
C81 C80 B1 127.33(18) . . ?
F71 C71 C70 121.5(2) . . ?
F71 C71 C72 115.4(2) . . ?
C70 C71 C72 123.1(2) . . ?
F103 C103 C102 120.6(2) . . ?
F103 C103 C104 120.9(2) . . ?
C102 C103 C104 118.5(2) . . ?
F74 C74 C75 121.1(2) . . ?
F74 C74 C73 120.3(2) . . ?
C73 C74 C75 118.5(3) . . ?
F73 C73 C74 120.2(3) . . ?
F73 C73 C72 120.3(3) . . ?
C74 C73 C72 119.5(2) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(2) . . ?
F72 C72 C71 119.7(3) . . ?
F72 C72 C73 120.2(2) . . ?
C73 C72 C71 120.1(2) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C45 C44 H44 121.3 . . ?
C43 C44 C45 117.5(2) . . ?
C43 C44 H44 121.3 . . ?
F104 C104 C105 120.8(2) . . ?
F104 C104 C103 119.1(2) . . ?
C105 C104 C103 120.2(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(2) . . ?
C43 C42 H42 119.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C90 B1 C70 100.43(15) . . ?
C100 B1 C90 113.80(17) . . ?
C100 B1 C70 113.68(18) . . ?
C100 B1 C80 102.34(16) . . ?
C80 B1 C90 113.10(18) . . ?
C80 B1 C70 114.04(17) . . ?

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
Si1 C10 C11 C16 14.6(2) . . . . ?
Si1 C10 C11 C12 -167.05(15) . . . . ?
Si1 C35 C45 C40 83.54(15) . . . . ?
Si1 C35 C45 C44 -100.8(2) . . . . ?
Si1 C35 C34 C33 -91.6(2) . . . . ?
F101 C101 C102 F102 -1.6(3) . . . . ?
F101 C101 C102 C103 178.8(2) . . . . ?
F101 C101 C100 C105 -177.64(18) . . . . ?
F101 C101 C100 B1 -3.6(3) . . . . ?
F95 C95 C94 F94 1.7(3) . . . . ?
F95 C95 C94 C93 -178.67(17) . . . . ?
F92 C92 C93 F93 -1.1(3) . . . . ?
F92 C92 C93 C94 179.54(17) . . . . ?
F92 C92 C91 F91 -1.1(3) . . . . ?
F92 C92 C91 C90 179.20(17) . . . . ?
F85 C85 C80 C81 -177.20(18) . . . . ?
F85 C85 C80 B1 -1.8(3) . . . . ?
F81 C81 C80 C85 176.33(18) . . . . ?
F81 C81 C80 B1 1.3(3) . . . . ?
F82 C82 C83 F83 2.4(3) . . . . ?
F82 C82 C83 C84 -177.25(19) . . . . ?
F82 C82 C81 F81 0.2(3) . . . . ?
F82 C82 C81 C80 -179.93(19) . . . . ?
F83 C83 C84 F84 -1.5(3) . . . . ?
F83 C83 C84 C85 178.58(19) . . . . ?
F93 C93 C94 F94 0.0(3) . . . . ?
F93 C93 C94 C95 -179.60(17) . . . . ?
F75 C75 C70 C71 177.98(18) . . . . ?
F75 C75 C70 B1 6.2(3) . . . . ?
F75 C75 C74 F74 -0.3(3) . . . . ?
F75 C75 C74 C73 -178.94(19) . . . . ?
F105 C105 C100 C101 177.76(19) . . . . ?
F105 C105 C100 B1 4.2(3) . . . . ?
F105 C105 C104 F104 0.0(3) . . . . ?
F105 C105 C104 C103 -179.2(2) . . . . ?
F102 C102 C103 F103 1.1(3) . . . . ?
F102 C102 C103 C104 -179.8(2) . . . . ?
F84 C84 C85 F85 -0.2(3) . . . . ?
F84 C84 C85 C80 179.1(2) . . . . ?
F71 C71 C72 F72 -1.3(3) . . . . ?
F71 C71 C72 C73 178.84(19) . . . . ?
F103 C103 C104 F104 0.4(4) . . . . ?
F103 C103 C104 C105 179.6(2) . . . . ?
F74 C74 C73 F73 1.0(3) . . . . ?
F74 C74 C73 C72 -177.9(2) . . . . ?
F73 C73 C72 F72 0.6(3) . . . . ?
F73 C73 C72 C71 -179.54(19) . . . . ?
C15 C10 C11 C16 -172.10(16) . . . . ?
C15 C10 C11 C12 6.2(3) . . . . ?
C15 C21 C50 C55 -125.99(17) . . . . ?
C15 C21 C50 C51 57.1(2) . . . . ?
C15 C21 C60 C65 125.37(17) . . . . ?
C15 C21 C60 C61 -56.5(3) . . . . ?
C15 C21 C22 C23 2.3(2) . . . . ?
C15 C14 C23 C22 5.3(2) . . . . ?
C15 C14 C23 C25 -113.45(19) . . . . ?
C15 C14 C23 C24 125.9(2) . . . . ?
C15 C14 C13 C12 4.3(3) . . . . ?
C10 C15 C21 C50 59.6(2) . . . . ?
C10 C15 C21 C60 -56.2(3) . . . . ?
C10 C15 C21 C22 -179.19(18) . . . . ?
C10 C15 C14 C23 176.11(16) . . . . ?
C10 C15 C14 C13 -3.8(3) . . . . ?
C10 C11 C12 C13 -5.8(3) . . . . ?
C10 C11 C12 C18 172.28(18) . . . . ?
C40 C16 C11 C10 65.3(2) . . . . ?
C40 C16 C11 C12 -113.20(18) . . . . ?
C40 C16 C30 C31 162.16(19) . . . . ?
C40 C16 C30 C35 -15.16(19) . . . . ?
C40 C16 C17 C18 109.33(19) . . . . ?
C40 C45 C44 C43 0.9(3) . . . . ?
C40 C41 C42 C43 1.2(3) . . . . ?
C16 C40 C45 C35 -4.6(2) . . . . ?
C16 C40 C45 C44 179.36(18) . . . . ?
C16 C40 C41 C42 179.79(19) . . . . ?
C16 C11 C12 C13 172.69(17) . . . . ?
C16 C11 C12 C18 -9.2(2) . . . . ?
C16 C30 C31 C32 -175.31(19) . . . . ?
C16 C30 C35 Si1 -84.14(14) . . . . ?
C16 C30 C35 C45 13.4(2) . . . . ?
C16 C30 C35 C34 176.29(18) . . . . ?
C16 C17 C18 C12 4.6(2) . . . . ?
C16 C17 C18 C19 121.72(19) . . . . ?
C16 C17 C18 C20 -115.60(19) . . . . ?
C21 C15 C10 Si1 -8.7(3) . . . . ?
C21 C15 C10 C11 178.80(17) . . . . ?
C21 C15 C14 C23 -4.0(2) . . . . ?
C21 C15 C14 C13 176.08(17) . . . . ?
C21 C50 C55 C65 2.1(2) . . . . ?
C21 C50 C55 C54 -177.52(17) . . . . ?
C21 C50 C51 C52 176.50(18) . . . . ?
C21 C60 C61 C62 -179.74(19) . . . . ?
C14 C15 C10 Si1 171.15(14) . . . . ?
C14 C15 C10 C11 -1.4(3) . . . . ?
C14 C15 C21 C50 -120.19(17) . . . . ?
C14 C15 C21 C60 123.94(17) . . . . ?
C14 C15 C21 C22 1.0(2) . . . . ?
C14 C23 C22 C21 -4.4(2) . . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C14 C13 C12 C18 -177.49(19) . . . . ?
C90 C95 C94 F94 -178.09(18) . . . . ?
C90 C95 C94 C93 1.5(3) . . . . ?
C50 C21 C60 C65 2.28(19) . . . . ?
C50 C21 C60 C61 -179.63(19) . . . . ?
C50 C21 C22 C23 125.20(17) . . . . ?
C50 C55 C65 C60 -0.6(2) . . . . ?
C50 C55 C65 C64 177.8(2) . . . . ?
C50 C55 C54 C53 0.6(3) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C92 C93 C94 F94 179.35(17) . . . . ?
C92 C93 C94 C95 -0.3(3) . . . . ?
C55 C50 C51 C52 -0.1(3) . . . . ?
C55 C65 C60 C21 -1.2(2) . . . . ?
C55 C65 C60 C61 -179.41(17) . . . . ?
C55 C65 C64 C63 -178.84(19) . . . . ?
C55 C54 C53 C52 -0.3(3) . . . . ?
C65 C55 C54 C53 -178.99(19) . . . . ?
C65 C60 C61 C62 -1.8(3) . . . . ?
C65 C64 C63 C62 -0.9(3) . . . . ?
C60 C21 C50 C55 -2.65(19) . . . . ?
C60 C21 C50 C51 -179.54(18) . . . . ?
C60 C21 C22 C23 -121.75(18) . . . . ?
C60 C65 C64 C63 -0.7(3) . . . . ?
C60 C61 C62 C63 0.3(3) . . . . ?
C11 C16 C30 C31 -84.1(2) . . . . ?
C11 C16 C30 C35 98.58(18) . . . . ?
C11 C16 C17 C18 -9.4(2) . . . . ?
C101 C102 C103 F103 -179.3(2) . . . . ?
C101 C102 C103 C104 -0.2(4) . . . . ?
C101 C100 B1 C90 52.8(3) . . . . ?
C101 C100 B1 C70 166.92(18) . . . . ?
C101 C100 B1 C80 -69.6(2) . . . . ?
C82 C83 C84 F84 178.13(19) . . . . ?
C82 C83 C84 C85 -1.8(3) . . . . ?
C82 C81 C80 C85 -3.5(3) . . . . ?
C82 C81 C80 B1 -178.5(2) . . . . ?
C51 C50 C55 C65 179.27(17) . . . . ?
C51 C50 C55 C54 -0.4(3) . . . . ?
C30 C16 C11 C10 -43.7(2) . . . . ?
C30 C16 C11 C12 137.79(17) . . . . ?
C30 C16 C17 C18 -129.17(18) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C30 C35 C45 C40 -5.4(2) . . . . ?
C30 C35 C45 C44 170.3(2) . . . . ?
C30 C35 C34 C33 0.2(3) . . . . ?
C54 C55 C65 C60 179.0(2) . . . . ?
C54 C55 C65 C64 -2.6(4) . . . . ?
C54 C53 C52 C51 -0.2(3) . . . . ?
C31 C30 C35 Si1 98.26(17) . . . . ?
C31 C30 C35 C45 -164.25(17) . . . . ?
C31 C30 C35 C34 -1.3(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C35 Si1 C10 C15 174.91(16) . . . . ?
C35 Si1 C10 C11 -12.73(16) . . . . ?
C35 C30 C31 C32 1.8(3) . . . . ?
C35 C45 C44 C43 -174.3(2) . . . . ?
C35 C34 C33 C32 0.5(3) . . . . ?
C45 C40 C16 C11 -101.98(18) . . . . ?
C45 C40 C16 C30 11.8(2) . . . . ?
C45 C40 C16 C17 141.95(17) . . . . ?
C45 C40 C41 C42 -1.1(3) . . . . ?
C45 C35 C34 C33 158.9(2) . . . . ?
C23 C14 C13 C12 -175.55(18) . . . . ?
C93 C92 C91 F91 178.17(16) . . . . ?
C93 C92 C91 C90 -1.6(3) . . . . ?
C13 C14 C23 C22 -174.86(19) . . . . ?
C13 C14 C23 C25 66.4(2) . . . . ?
C13 C14 C23 C24 -54.2(3) . . . . ?
C102 C101 C100 C105 2.6(3) . . . . ?
C102 C101 C100 B1 176.7(2) . . . . ?
C102 C103 C104 F104 -178.7(2) . . . . ?
C102 C103 C104 C105 0.5(4) . . . . ?
C95 C90 C91 F91 -177.17(16) . . . . ?
C95 C90 C91 C92 2.5(3) . . . . ?
C95 C90 B1 C100 -168.90(17) . . . . ?
C95 C90 B1 C70 69.3(2) . . . . ?
C95 C90 B1 C80 -52.7(2) . . . . ?
C83 C82 C81 F81 -178.78(18) . . . . ?
C83 C82 C81 C80 1.1(3) . . . . ?
C83 C84 C85 F85 179.68(19) . . . . ?
C83 C84 C85 C80 -1.0(3) . . . . ?
C91 C90 C95 F95 177.65(17) . . . . ?
C91 C90 C95 C94 -2.6(3) . . . . ?
C91 C90 B1 C100 17.6(3) . . . . ?
C91 C90 B1 C70 -104.3(2) . . . . ?
C91 C90 B1 C80 133.8(2) . . . . ?
C91 C92 C93 F93 179.61(17) . . . . ?
C91 C92 C93 C94 0.3(3) . . . . ?
C105 C100 B1 C90 -134.1(2) . . . . ?
C105 C100 B1 C70 -19.9(3) . . . . ?
C105 C100 B1 C80 103.5(2) . . . . ?
C61 C62 C63 C64 1.1(3) . . . . ?
C84 C85 C80 C81 3.5(3) . . . . ?
C84 C85 C80 B1 178.9(2) . . . . ?
C85 C80 B1 C90 168.35(18) . . . . ?
C85 C80 B1 C100 -68.8(2) . . . . ?
C85 C80 B1 C70 54.4(3) . . . . ?
C17 C16 C11 C10 -170.06(18) . . . . ?
C17 C16 C11 C12 11.4(2) . . . . ?
C17 C16 C30 C31 33.0(3) . . . . ?
C17 C16 C30 C35 -144.35(18) . . . . ?
C17 C18 C12 C11 2.7(2) . . . . ?
C17 C18 C12 C13 -179.4(2) . . . . ?
C100 C101 C102 F102 178.13(19) . . . . ?
C100 C101 C102 C103 -1.5(3) . . . . ?
C100 C105 C104 F104 -179.9(2) . . . . ?
C100 C105 C104 C103 0.9(4) . . . . ?
C34 C35 C45 C40 -166.2(2) . . . . ?
C34 C35 C45 C44 9.5(4) . . . . ?
C64 C65 C60 C21 -179.73(17) . . . . ?
C64 C65 C60 C61 2.0(3) . . . . ?
C22 C21 C50 C55 117.44(17) . . . . ?
C22 C21 C50 C51 -59.4(2) . . . . ?
C22 C21 C60 C65 -116.89(18) . . . . ?
C22 C21 C60 C61 61.2(3) . . . . ?
C1 Si1 C10 C15 -70.97(18) . . . . ?
C1 Si1 C10 C11 101.40(16) . . . . ?
C81 C82 C83 F83 -178.61(18) . . . . ?
C81 C82 C83 C84 1.8(3) . . . . ?
C81 C80 B1 C90 -16.9(3) . . . . ?
C81 C80 B1 C100 105.9(2) . . . . ?
C81 C80 B1 C70 -130.9(2) . . . . ?
C75 C70 C71 F71 -177.95(18) . . . . ?
C75 C70 C71 C72 1.2(3) . . . . ?
C75 C70 B1 C90 66.9(2) . . . . ?
C75 C70 B1 C100 -55.1(2) . . . . ?
C75 C70 B1 C80 -171.88(18) . . . . ?
C75 C74 C73 F73 179.6(2) . . . . ?
C75 C74 C73 C72 0.7(3) . . . . ?
C2 Si1 C10 C15 71.67(19) . . . . ?
C2 Si1 C10 C11 -115.96(15) . . . . ?
C70 C75 C74 F74 178.9(2) . . . . ?
C70 C75 C74 C73 0.3(3) . . . . ?
C70 C71 C72 F72 179.46(19) . . . . ?
C70 C71 C72 C73 -0.4(3) . . . . ?
C41 C40 C16 C11 77.2(2) . . . . ?
C41 C40 C16 C30 -169.0(2) . . . . ?
C41 C40 C16 C17 -38.9(3) . . . . ?
C41 C40 C45 C35 176.16(18) . . . . ?
C41 C40 C45 C44 0.1(3) . . . . ?
C71 C70 B1 C90 -103.6(2) . . . . ?
C71 C70 B1 C100 134.4(2) . . . . ?
C71 C70 B1 C80 17.6(3) . . . . ?
C74 C75 C70 C71 -1.2(3) . . . . ?
C74 C75 C70 B1 -172.9(2) . . . . ?
C74 C73 C72 F72 179.5(2) . . . . ?
C74 C73 C72 C71 -0.6(3) . . . . ?
C44 C43 C42 C41 -0.2(3) . . . . ?
C104 C105 C100 C101 -2.3(3) . . . . ?
C104 C105 C100 B1 -175.9(2) . . . . ?
C19 C18 C12 C11 -115.22(19) . . . . ?
C19 C18 C12 C13 62.7(3) . . . . ?
C20 C18 C12 C11 123.1(2) . . . . ?
C20 C18 C12 C13 -59.0(3) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C25 C23 C22 C21 113.16(19) . . . . ?
C24 C23 C22 C21 -124.89(19) . . . . ?
B1 C90 C95 F95 3.3(3) . . . . ?
B1 C90 C95 C94 -176.92(18) . . . . ?
B1 C90 C91 F91 -3.3(3) . . . . ?
B1 C90 C91 C92 176.38(18) . . . . ?
B1 C70 C71 F71 -7.0(3) . . . . ?
B1 C70 C71 C72 172.2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 178.9 39.6 ?
2 0.500 0.000 0.500 178.9 39.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jensenm210819_0m
_database_code_depnum_ccdc_archive 'CCDC 2227203'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;Bremen University
Germany
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H39 Pb, B C24 F20'
_chemical_formula_sum            'C66 H39 B F20 Pb'
_chemical_formula_weight         1429.97
_chemical_melting_point          ?
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2803(10)
_cell_length_b                   14.774(2)
_cell_length_c                   18.3384(19)
_cell_angle_alpha                86.552(7)
_cell_angle_beta                 78.805(4)
_cell_angle_gamma                85.707(5)
_cell_volume                     2721.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.9179.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.588
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16341
_reflns_number_total             18178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         18178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+2.3780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C13(H13), C42(H42), C64(H64), C34(H34), C52(H52), C31(H31),
 C54(H54), C62(H62), C51(H51), C33(H33), C32(H32), C53(H53), C61(H61), C41(H41),
  C63(H63), C44(H44)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.61388(2) 0.58642(2) 0.73251(2) 0.01200(2) Uani 1 1 d . . . . .
F85 F 0.23649(11) 1.34965(7) 0.66302(6) 0.0163(2) Uani 1 1 d . . . . .
F101 F 0.14540(11) 0.97072(7) 0.67637(6) 0.0159(2) Uani 1 1 d . . . . .
F71 F 0.43137(11) 0.95313(7) 0.64517(6) 0.0168(2) Uani 1 1 d . . . . .
F104 F 0.25176(12) 1.06292(8) 0.38114(6) 0.0209(2) Uani 1 1 d . . . . .
F102 F 0.06384(12) 0.86888(8) 0.58135(7) 0.0196(2) Uani 1 1 d . . . . .
F91 F 0.09646(12) 1.08434(8) 0.79591(6) 0.0210(2) Uani 1 1 d . . . . .
F84 F 0.41985(13) 1.46582(8) 0.60872(8) 0.0266(3) Uani 1 1 d . . . . .
F95 F 0.10361(11) 1.26722(8) 0.57270(6) 0.0168(2) Uani 1 1 d . . . . .
F105 F 0.32950(12) 1.16754(7) 0.47393(6) 0.0167(2) Uani 1 1 d . . . . .
F81 F 0.53094(11) 1.10922(7) 0.55638(6) 0.0162(2) Uani 1 1 d . . . . .
F73 F 0.57406(13) 0.99091(9) 0.86835(7) 0.0252(3) Uani 1 1 d . . . . .
F82 F 0.71185(11) 1.22824(8) 0.50255(6) 0.0178(2) Uani 1 1 d . . . . .
F72 F 0.57019(12) 0.89116(8) 0.74839(7) 0.0211(2) Uani 1 1 d . . . . .
F75 F 0.29225(13) 1.21765(8) 0.78119(6) 0.0202(2) Uani 1 1 d . . . . .
F103 F 0.11869(12) 0.91180(8) 0.43183(7) 0.0219(3) Uani 1 1 d . . . . .
F93 F -0.29643(12) 1.22556(9) 0.74015(9) 0.0325(3) Uani 1 1 d . . . . .
F83 F 0.65895(12) 1.40910(8) 0.52823(7) 0.0240(3) Uani 1 1 d . . . . .
F94 F -0.15657(12) 1.30481(8) 0.61229(7) 0.0243(3) Uani 1 1 d . . . . .
F92 F -0.16309(14) 1.11660(9) 0.83018(8) 0.0309(3) Uani 1 1 d . . . . .
F74 F 0.42883(14) 1.15213(9) 0.88461(7) 0.0260(3) Uani 1 1 d . . . . .
C10 C 0.61103(17) 0.66911(11) 0.82898(9) 0.0095(3) Uani 1 1 d . . . . .
C90 C 0.11697(18) 1.17470(12) 0.68170(10) 0.0118(3) Uani 1 1 d . . . . .
C30 C 0.32090(17) 0.67984(12) 0.79265(10) 0.0107(3) Uani 1 1 d . . . . .
C2 C 0.6264(2) 0.43724(13) 0.74829(13) 0.0232(4) Uani 1 1 d . . . . .
H2A H 0.649123 0.420057 0.796957 0.035 Uiso 1 1 calc R U . . .
H2B H 0.695109 0.411231 0.709021 0.035 Uiso 1 1 calc R U . . .
H2C H 0.540519 0.414076 0.745914 0.035 Uiso 1 1 calc R U . . .
C80 C 0.37144(18) 1.22172(12) 0.61081(10) 0.0112(3) Uani 1 1 d . . . . .
C95 C 0.04209(19) 1.23008(12) 0.63899(10) 0.0130(3) Uani 1 1 d . . . . .
C101 C 0.17618(18) 0.99603(12) 0.60326(10) 0.0119(3) Uani 1 1 d . . . . .
C50 C 0.88698(17) 0.65628(12) 0.72438(9) 0.0105(3) Uani 1 1 d . . . . .
C43 C 0.31827(19) 0.38224(13) 0.89611(11) 0.0162(4) Uani 1 1 d . . . . .
H43 H 0.310544 0.318383 0.899168 0.019 Uiso 1 1 calc R U . . .
C91 C 0.0404(2) 1.13955(12) 0.74738(10) 0.0155(4) Uani 1 1 d . . . . .
C24 C 0.8713(2) 0.89791(13) 0.86842(13) 0.0215(4) Uani 1 1 d . . . . .
H24A H 0.813697 0.934564 0.906124 0.032 Uiso 1 1 calc R U . . .
H24B H 0.841556 0.908411 0.820812 0.032 Uiso 1 1 calc R U . . .
H24C H 0.963076 0.915249 0.862681 0.032 Uiso 1 1 calc R U . . .
C16 C 0.35472(17) 0.67102(11) 0.87025(9) 0.0095(3) Uani 1 1 d . . . . .
C18 C 0.35001(17) 0.78174(12) 0.97127(10) 0.0122(3) Uani 1 1 d . . . . .
C20 C 0.3362(2) 0.73896(14) 1.05091(10) 0.0181(4) Uani 1 1 d . . . . .
H20A H 0.244277 0.749324 1.077377 0.027 Uiso 1 1 calc R U . . .
H20B H 0.396054 0.766864 1.077274 0.027 Uiso 1 1 calc R U . . .
H20C H 0.359322 0.673489 1.048736 0.027 Uiso 1 1 calc R U . . .
C13 C 0.60707(18) 0.79694(12) 0.93719(10) 0.0108(3) Uani 1 1 d . . . . .
H13 H 0.605608 0.841338 0.972779 0.013 Uiso 1 1 calc R U . . .
C100 C 0.24529(18) 1.07385(12) 0.58112(10) 0.0110(3) Uani 1 1 d . . . . .
C11 C 0.49223(17) 0.69975(11) 0.87285(9) 0.0093(3) Uani 1 1 d . . . . .
C60 C 0.90087(17) 0.56819(12) 0.83469(10) 0.0109(3) Uani 1 1 d . . . . .
C55 C 0.91830(18) 0.56480(12) 0.70634(10) 0.0124(3) Uani 1 1 d . . . . .
C17 C 0.26279(17) 0.73568(12) 0.92557(10) 0.0126(3) Uani 1 1 d . . . . .
H17A H 0.215601 0.782526 0.897649 0.015 Uiso 1 1 calc R U . . .
H17B H 0.195716 0.700521 0.959470 0.015 Uiso 1 1 calc R U . . .
C23 C 0.86458(17) 0.79653(12) 0.89300(10) 0.0121(3) Uani 1 1 d . . . . .
C42 C 0.35772(19) 0.42364(13) 0.95354(11) 0.0163(4) Uani 1 1 d . . . . .
H42 H 0.376538 0.387824 0.995485 0.020 Uiso 1 1 calc R U . . .
C64 C 0.96317(19) 0.41810(13) 0.78651(11) 0.0165(4) Uani 1 1 d . . . . .
H64 H 0.983098 0.379160 0.745889 0.020 Uiso 1 1 calc R U . . .
C82 C 0.59358(18) 1.25750(12) 0.54193(10) 0.0135(3) Uani 1 1 d . . . . .
C34 C 0.24051(18) 0.59082(13) 0.70536(10) 0.0135(3) Uani 1 1 d . . . . .
H34 H 0.215329 0.534690 0.691490 0.016 Uiso 1 1 calc R U . . .
C81 C 0.49754(18) 1.19749(12) 0.57034(10) 0.0128(3) Uani 1 1 d . . . . .
C52 C 0.90965(19) 0.69989(14) 0.59462(11) 0.0173(4) Uani 1 1 d . . . . .
H52 H 0.908485 0.745600 0.555995 0.021 Uiso 1 1 calc R U . . .
C31 C 0.31406(18) 0.75767(12) 0.74652(10) 0.0142(3) Uani 1 1 d . . . . .
H31 H 0.338685 0.813978 0.760366 0.017 Uiso 1 1 calc R U . . .
C75 C 0.35925(19) 1.13551(12) 0.77049(11) 0.0152(4) Uani 1 1 d . . . . .
C65 C 0.92875(18) 0.51030(12) 0.77511(10) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.48941(17) 0.76197(12) 0.92764(9) 0.0100(3) Uani 1 1 d . . . . .
C25 C 0.90085(19) 0.78241(15) 0.97052(11) 0.0189(4) Uani 1 1 d . . . . .
H25A H 0.901280 0.717615 0.985540 0.028 Uiso 1 1 calc R U . . .
H25B H 0.835219 0.816508 1.006492 0.028 Uiso 1 1 calc R U . . .
H25C H 0.989175 0.804104 0.968959 0.028 Uiso 1 1 calc R U . . .
C105 C 0.26729(18) 1.09297(12) 0.50478(10) 0.0126(3) Uani 1 1 d . . . . .
C85 C 0.35152(18) 1.31429(12) 0.62243(10) 0.0131(3) Uani 1 1 d . . . . .
C54 C 0.9436(2) 0.54086(14) 0.63187(10) 0.0177(4) Uani 1 1 d . . . . .
H54 H 0.963092 0.479201 0.619352 0.021 Uiso 1 1 calc R U . . .
C35 C 0.28616(17) 0.59618(12) 0.77139(10) 0.0113(3) Uani 1 1 d . . . . .
C40 C 0.34260(17) 0.56916(12) 0.88863(10) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.5894(2) 0.64676(16) 0.62314(11) 0.0221(4) Uani 1 1 d . . . . .
H1A H 0.500661 0.636119 0.614637 0.033 Uiso 1 1 calc R U . . .
H1B H 0.656808 0.618796 0.584255 0.033 Uiso 1 1 calc R U . . .
H1C H 0.599719 0.712286 0.621749 0.033 Uiso 1 1 calc R U . . .
C22 C 0.95528(18) 0.73718(12) 0.83306(10) 0.0134(3) Uani 1 1 d . . . . .
H22A H 0.994144 0.776286 0.789758 0.016 Uiso 1 1 calc R U . . .
H22B H 1.028821 0.705436 0.854166 0.016 Uiso 1 1 calc R U . . .
C70 C 0.35216(18) 1.08884(12) 0.70780(10) 0.0127(3) Uani 1 1 d . . . . .
C14 C 0.72653(17) 0.76573(11) 0.89376(9) 0.0097(3) Uani 1 1 d . . . . .
C21 C 0.86951(17) 0.66634(12) 0.80799(9) 0.0100(3) Uani 1 1 d . . . . .
C102 C 0.13258(18) 0.94199(12) 0.55518(11) 0.0139(3) Uani 1 1 d . . . . .
C62 C 0.93829(19) 0.44152(13) 0.91776(11) 0.0177(4) Uani 1 1 d . . . . .
H62 H 0.940853 0.417441 0.966712 0.021 Uiso 1 1 calc R U . . .
C51 C 0.88141(18) 0.72403(13) 0.66879(10) 0.0147(3) Uani 1 1 d . . . . .
H51 H 0.858832 0.785527 0.681043 0.018 Uiso 1 1 calc R U . . .
C33 C 0.23230(18) 0.66927(13) 0.65978(10) 0.0155(4) Uani 1 1 d . . . . .
H33 H 0.200410 0.666620 0.614735 0.019 Uiso 1 1 calc R U . . .
C71 C 0.42682(19) 1.00636(12) 0.70308(10) 0.0139(3) Uani 1 1 d . . . . .
C84 C 0.4456(2) 1.37678(12) 0.59504(11) 0.0170(4) Uani 1 1 d . . . . .
C32 C 0.27050(19) 0.75170(13) 0.67970(11) 0.0159(4) Uani 1 1 d . . . . .
H32 H 0.266749 0.804165 0.647391 0.019 Uiso 1 1 calc R U . . .
C74 C 0.4305(2) 1.10397(13) 0.82431(10) 0.0173(4) Uani 1 1 d . . . . .
C92 C -0.0959(2) 1.15553(13) 0.76724(11) 0.0196(4) Uani 1 1 d . . . . .
C94 C -0.0933(2) 1.24951(13) 0.65721(11) 0.0166(4) Uani 1 1 d . . . . .
C15 C 0.72848(17) 0.69951(11) 0.84234(9) 0.0094(3) Uani 1 1 d . . . . .
C93 C -0.1640(2) 1.21034(13) 0.72203(12) 0.0204(4) Uani 1 1 d . . . . .
C53 C 0.9396(2) 0.60918(14) 0.57674(11) 0.0192(4) Uani 1 1 d . . . . .
H53 H 0.957511 0.593932 0.526008 0.023 Uiso 1 1 calc R U . . .
C61 C 0.90501(18) 0.53377(13) 0.90636(10) 0.0146(3) Uani 1 1 d . . . . .
H61 H 0.885442 0.572560 0.947084 0.018 Uiso 1 1 calc R U . . .
C104 C 0.22637(19) 1.03989(13) 0.45447(10) 0.0141(3) Uani 1 1 d . . . . .
C41 C 0.37002(18) 0.51750(12) 0.95030(10) 0.0138(3) Uani 1 1 d . . . . .
H41 H 0.396805 0.545567 0.989778 0.017 Uiso 1 1 calc R U . . .
C19 C 0.3120(2) 0.88424(13) 0.97498(12) 0.0197(4) Uani 1 1 d . . . . .
H19A H 0.219685 0.893886 1.000904 0.030 Uiso 1 1 calc R U . . .
H19B H 0.321552 0.911753 0.924398 0.030 Uiso 1 1 calc R U . . .
H19C H 0.370676 0.912421 1.001987 0.030 Uiso 1 1 calc R U . . .
C63 C 0.9678(2) 0.38425(13) 0.85855(12) 0.0189(4) Uani 1 1 d . . . . .
H63 H 0.991175 0.321655 0.867268 0.023 Uiso 1 1 calc R U . . .
C45 C 0.30270(17) 0.52681(12) 0.83082(10) 0.0112(3) Uani 1 1 d . . . . .
C44 C 0.28991(18) 0.43326(12) 0.83408(11) 0.0148(3) Uani 1 1 d . . . . .
H44 H 0.262500 0.404991 0.794893 0.018 Uiso 1 1 calc R U . . .
C73 C 0.5031(2) 1.02163(14) 0.81677(11) 0.0179(4) Uani 1 1 d . . . . .
C103 C 0.15907(19) 0.96375(13) 0.47970(11) 0.0157(4) Uani 1 1 d . . . . .
C72 C 0.50116(19) 0.97239(13) 0.75586(11) 0.0162(4) Uani 1 1 d . . . . .
B1 B 0.2723(2) 1.14052(13) 0.64528(11) 0.0106(4) Uani 1 1 d . . . . .
C83 C 0.5673(2) 1.34877(13) 0.55448(11) 0.0162(4) 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
Pb1 C10 2.2039(17) . ?
Pb1 C2 2.203(2) . ?
Pb1 C1 2.197(2) . ?
F85 C85 1.356(2) . ?
F101 C101 1.353(2) . ?
F71 C71 1.351(2) . ?
F104 C104 1.347(2) . ?
F102 C102 1.348(2) . ?
F91 C91 1.353(2) . ?
F84 C84 1.351(2) . ?
F95 C95 1.361(2) . ?
F105 C105 1.354(2) . ?
F81 C81 1.350(2) . ?
F73 C73 1.342(2) . ?
F82 C82 1.343(2) . ?
F72 C72 1.348(2) . ?
F75 C75 1.355(2) . ?
F103 C103 1.343(2) . ?
F93 C93 1.342(2) . ?
F83 C83 1.346(2) . ?
F94 C94 1.348(2) . ?
F92 C92 1.345(2) . ?
F74 C74 1.347(2) . ?
C10 C11 1.387(2) . ?
C10 C15 1.389(2) . ?
C90 C95 1.392(3) . ?
C90 C91 1.399(3) . ?
C90 B1 1.660(3) . ?
C30 C16 1.525(2) . ?
C30 C31 1.392(2) . ?
C30 C35 1.409(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C80 C81 1.396(3) . ?
C80 C85 1.391(2) . ?
C80 B1 1.649(3) . ?
C95 C94 1.379(3) . ?
C101 C100 1.395(2) . ?
C101 C102 1.381(2) . ?
C50 C55 1.410(2) . ?
C50 C21 1.524(2) . ?
C50 C51 1.391(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.389(3) . ?
C43 C44 1.393(3) . ?
C91 C92 1.384(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.541(3) . ?
C16 C11 1.516(2) . ?
C16 C17 1.563(2) . ?
C16 C40 1.531(2) . ?
C18 C20 1.541(3) . ?
C18 C17 1.556(2) . ?
C18 C12 1.516(2) . ?
C18 C19 1.537(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.396(2) . ?
C13 C14 1.391(2) . ?
C100 C105 1.389(2) . ?
C100 B1 1.655(3) . ?
C11 C12 1.397(2) . ?
C60 C65 1.401(2) . ?
C60 C21 1.534(2) . ?
C60 C61 1.388(2) . ?
C55 C65 1.472(3) . ?
C55 C54 1.402(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C23 C25 1.537(3) . ?
C23 C22 1.563(2) . ?
C23 C14 1.520(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.395(3) . ?
C64 C63 1.392(3) . ?
C82 C81 1.381(3) . ?
C82 C83 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(2) . ?
C34 C33 1.395(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.397(3) . ?
C52 C53 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C75 C70 1.392(3) . ?
C75 C74 1.379(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C105 C104 1.389(2) . ?
C85 C84 1.389(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(3) . ?
C35 C45 1.476(2) . ?
C40 C41 1.389(3) . ?
C40 C45 1.404(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.561(2) . ?
C70 C71 1.389(3) . ?
C70 B1 1.655(3) . ?
C14 C15 1.396(2) . ?
C21 C15 1.522(2) . ?
C102 C103 1.381(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.393(3) . ?
C62 C63 1.390(3) . ?
C51 H51 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.397(3) . ?
C71 C72 1.394(3) . ?
C84 C83 1.375(3) . ?
C32 H32 0.9500 . ?
C74 C73 1.378(3) . ?
C92 C93 1.376(3) . ?
C94 C93 1.386(3) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C104 C103 1.374(3) . ?
C41 H41 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C63 H63 0.9500 . ?
C45 C44 1.395(2) . ?
C44 H44 0.9500 . ?
C73 C72 1.373(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
C2 Pb1 C10 118.79(8) . . ?
C1 Pb1 C10 122.53(8) . . ?
C1 Pb1 C2 118.51(9) . . ?
C11 C10 Pb1 121.18(12) . . ?
C11 C10 C15 118.38(15) . . ?
C15 C10 Pb1 120.10(12) . . ?
C95 C90 C91 112.88(17) . . ?
C95 C90 B1 119.67(15) . . ?
C91 C90 B1 126.19(16) . . ?
C31 C30 C16 128.42(16) . . ?
C31 C30 C35 120.34(16) . . ?
C35 C30 C16 111.12(15) . . ?
Pb1 C2 H2A 109.5 . . ?
Pb1 C2 H2B 109.5 . . ?
Pb1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C81 C80 B1 118.67(15) . . ?
C85 C80 C81 112.97(16) . . ?
C85 C80 B1 128.06(16) . . ?
F95 C95 C90 119.09(16) . . ?
F95 C95 C94 115.66(16) . . ?
C94 C95 C90 125.22(18) . . ?
F101 C101 C100 119.69(15) . . ?
F101 C101 C102 115.94(16) . . ?
C102 C101 C100 124.35(17) . . ?
C55 C50 C21 110.85(15) . . ?
C51 C50 C55 120.70(16) . . ?
C51 C50 C21 128.38(16) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.75(17) . . ?
C44 C43 H43 119.6 . . ?
F91 C91 C90 121.16(17) . . ?
F91 C91 C92 114.85(17) . . ?
C92 C91 C90 123.97(18) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C30 C16 C17 112.33(14) . . ?
C30 C16 C40 101.15(13) . . ?
C11 C16 C30 113.74(14) . . ?
C11 C16 C17 102.49(13) . . ?
C11 C16 C40 111.91(14) . . ?
C40 C16 C17 115.73(14) . . ?
C20 C18 C17 111.42(15) . . ?
C12 C18 C20 110.53(15) . . ?
C12 C18 C17 102.62(14) . . ?
C12 C18 C19 112.17(15) . . ?
C19 C18 C20 109.27(15) . . ?
C19 C18 C17 110.73(15) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 118.91(16) . . ?
C101 C100 B1 119.19(15) . . ?
C105 C100 C101 113.54(16) . . ?
C105 C100 B1 126.59(16) . . ?
C10 C11 C16 126.66(15) . . ?
C10 C11 C12 121.22(16) . . ?
C12 C11 C16 112.11(15) . . ?
C65 C60 C21 111.15(15) . . ?
C61 C60 C65 120.02(17) . . ?
C61 C60 C21 128.83(16) . . ?
C50 C55 C65 108.56(15) . . ?
C54 C55 C50 120.24(17) . . ?
C54 C55 C65 130.99(17) . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C18 C17 C16 108.74(14) . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C24 C23 C22 110.03(15) . . ?
C25 C23 C24 108.89(16) . . ?
C25 C23 C22 113.42(15) . . ?
C14 C23 C24 110.24(15) . . ?
C14 C23 C25 110.94(15) . . ?
C14 C23 C22 103.22(14) . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.70(17) . . ?
C41 C42 H42 119.6 . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.74(18) . . ?
F82 C82 C81 121.00(16) . . ?
F82 C82 C83 119.69(17) . . ?
C83 C82 C81 119.31(17) . . ?
C35 C34 H34 120.6 . . ?
C35 C34 C33 118.86(17) . . ?
C33 C34 H34 120.6 . . ?
F81 C81 C80 119.08(16) . . ?
F81 C81 C82 115.88(16) . . ?
C82 C81 C80 125.03(16) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C53 C52 C51 120.60(18) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.95(17) . . ?
C32 C31 H31 120.5 . . ?
F75 C75 C70 119.33(16) . . ?
F75 C75 C74 116.14(16) . . ?
C74 C75 C70 124.53(18) . . ?
C60 C65 C55 108.29(15) . . ?
C64 C65 C60 120.83(17) . . ?
C64 C65 C55 130.85(17) . . ?
C13 C12 C18 128.05(15) . . ?
C13 C12 C11 119.97(16) . . ?
C11 C12 C18 111.98(15) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F105 C105 C100 121.37(16) . . ?
F105 C105 C104 114.70(16) . . ?
C100 C105 C104 123.92(17) . . ?
F85 C85 C80 121.16(16) . . ?
F85 C85 C84 115.09(16) . . ?
C84 C85 C80 123.75(17) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 C55 118.61(18) . . ?
C53 C54 H54 120.7 . . ?
C30 C35 C45 108.13(15) . . ?
C34 C35 C30 120.53(17) . . ?
C34 C35 C45 131.29(16) . . ?
C41 C40 C16 129.18(16) . . ?
C41 C40 C45 119.80(16) . . ?
C45 C40 C16 110.97(15) . . ?
Pb1 C1 H1A 109.5 . . ?
Pb1 C1 H1B 109.5 . . ?
Pb1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 C23 108.75(14) . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C75 C70 B1 118.08(16) . . ?
C71 C70 C75 113.43(16) . . ?
C71 C70 B1 128.15(16) . . ?
C13 C14 C23 127.70(16) . . ?
C13 C14 C15 120.37(16) . . ?
C15 C14 C23 111.92(15) . . ?
C50 C21 C60 101.10(14) . . ?
C50 C21 C22 116.05(14) . . ?
C60 C21 C22 114.04(14) . . ?
C15 C21 C50 112.13(14) . . ?
C15 C21 C60 111.08(14) . . ?
C15 C21 C22 102.79(14) . . ?
F102 C102 C101 120.61(17) . . ?
F102 C102 C103 119.93(16) . . ?
C103 C102 C101 119.46(17) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C63 C62 C61 120.94(18) . . ?
C50 C51 C52 118.72(18) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.68(17) . . ?
C32 C33 H33 119.7 . . ?
F71 C71 C70 120.78(16) . . ?
F71 C71 C72 115.37(16) . . ?
C70 C71 C72 123.86(17) . . ?
F84 C84 C85 120.66(17) . . ?
F84 C84 C83 118.86(17) . . ?
C83 C84 C85 120.47(17) . . ?
C31 C32 C33 120.61(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
F74 C74 C75 120.83(18) . . ?
F74 C74 C73 119.56(17) . . ?
C73 C74 C75 119.60(17) . . ?
F92 C92 C91 120.37(19) . . ?
F92 C92 C93 119.52(19) . . ?
C93 C92 C91 120.10(18) . . ?
F94 C94 C95 120.66(18) . . ?
F94 C94 C93 120.31(18) . . ?
C95 C94 C93 119.02(18) . . ?
C10 C15 C14 120.85(16) . . ?
C10 C15 C21 127.21(15) . . ?
C14 C15 C21 111.91(15) . . ?
F93 C93 C92 120.74(19) . . ?
F93 C93 C94 120.50(19) . . ?
C92 C93 C94 118.76(18) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.12(18) . . ?
C54 C53 H53 119.4 . . ?
C60 C61 C62 119.08(17) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
F104 C104 C105 120.35(17) . . ?
F104 C104 C103 119.83(16) . . ?
C103 C104 C105 119.81(17) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 C42 119.16(17) . . ?
C40 C41 H41 120.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C64 C63 H63 119.8 . . ?
C62 C63 C64 120.36(18) . . ?
C62 C63 H63 119.8 . . ?
C40 C45 C35 108.51(15) . . ?
C44 C45 C35 130.30(17) . . ?
C44 C45 C40 121.12(17) . . ?
C43 C44 C45 118.46(17) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
F73 C73 C74 120.05(18) . . ?
F73 C73 C72 121.13(18) . . ?
C72 C73 C74 118.82(17) . . ?
F103 C103 C102 120.54(17) . . ?
F103 C103 C104 120.56(17) . . ?
C104 C103 C102 118.91(16) . . ?
F72 C72 C71 120.86(17) . . ?
F72 C72 C73 119.39(17) . . ?
C73 C72 C71 119.75(18) . . ?
C80 B1 C90 115.81(14) . . ?
C80 B1 C100 113.02(14) . . ?
C80 B1 C70 101.62(14) . . ?
C100 B1 C90 100.06(14) . . ?
C100 B1 C70 114.43(14) . . ?
C70 B1 C90 112.55(14) . . ?
F83 C83 C82 120.95(18) . . ?
F83 C83 C84 120.60(17) . . ?
C84 C83 C82 118.44(17) . . ?

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
Pb1 C10 C11 C16 10.3(2) . . . . ?
Pb1 C10 C11 C12 -171.29(13) . . . . ?
Pb1 C10 C15 C14 167.49(13) . . . . ?
Pb1 C10 C15 C21 -14.7(2) . . . . ?
F85 C85 C84 F84 -0.4(3) . . . . ?
F85 C85 C84 C83 178.53(17) . . . . ?
F101 C101 C100 C105 -178.50(15) . . . . ?
F101 C101 C100 B1 -7.4(2) . . . . ?
F101 C101 C102 F102 -0.1(3) . . . . ?
F101 C101 C102 C103 179.47(16) . . . . ?
F71 C71 C72 F72 -0.9(3) . . . . ?
F71 C71 C72 C73 179.90(17) . . . . ?
F104 C104 C103 F103 0.2(3) . . . . ?
F104 C104 C103 C102 -179.18(16) . . . . ?
F102 C102 C103 F103 -1.0(3) . . . . ?
F102 C102 C103 C104 178.37(16) . . . . ?
F91 C91 C92 F92 -0.7(3) . . . . ?
F91 C91 C92 C93 -179.72(17) . . . . ?
F84 C84 C83 F83 -0.6(3) . . . . ?
F84 C84 C83 C82 178.85(17) . . . . ?
F95 C95 C94 F94 -2.4(2) . . . . ?
F95 C95 C94 C93 176.72(16) . . . . ?
F105 C105 C104 F104 1.4(2) . . . . ?
F105 C105 C104 C103 -178.32(16) . . . . ?
F73 C73 C72 F72 1.0(3) . . . . ?
F73 C73 C72 C71 -179.74(17) . . . . ?
F82 C82 C81 F81 0.5(3) . . . . ?
F82 C82 C81 C80 -178.96(17) . . . . ?
F82 C82 C83 F83 -0.4(3) . . . . ?
F82 C82 C83 C84 -179.91(17) . . . . ?
F75 C75 C70 C71 179.11(17) . . . . ?
F75 C75 C70 B1 5.3(3) . . . . ?
F75 C75 C74 F74 1.9(3) . . . . ?
F75 C75 C74 C73 -178.93(17) . . . . ?
F94 C94 C93 F93 1.3(3) . . . . ?
F94 C94 C93 C92 -178.85(17) . . . . ?
F92 C92 C93 F93 0.2(3) . . . . ?
F92 C92 C93 C94 -179.66(17) . . . . ?
F74 C74 C73 F73 -1.6(3) . . . . ?
F74 C74 C73 C72 178.47(18) . . . . ?
C10 C11 C12 C18 -176.92(16) . . . . ?
C10 C11 C12 C13 2.3(3) . . . . ?
C90 C95 C94 F94 179.36(16) . . . . ?
C90 C95 C94 C93 -1.5(3) . . . . ?
C90 C91 C92 F92 177.64(17) . . . . ?
C90 C91 C92 C93 -1.3(3) . . . . ?
C30 C16 C11 C10 -52.6(2) . . . . ?
C30 C16 C11 C12 128.80(16) . . . . ?
C30 C16 C17 C18 -135.83(15) . . . . ?
C30 C16 C40 C41 175.32(18) . . . . ?
C30 C16 C40 C45 -1.94(18) . . . . ?
C30 C31 C32 C33 1.0(3) . . . . ?
C30 C35 C45 C40 2.1(2) . . . . ?
C30 C35 C45 C44 -175.14(18) . . . . ?
C80 C85 C84 F84 -179.71(17) . . . . ?
C80 C85 C84 C83 -0.7(3) . . . . ?
C95 C90 C91 F91 -179.91(16) . . . . ?
C95 C90 C91 C92 1.8(3) . . . . ?
C95 C90 B1 C80 54.9(2) . . . . ?
C95 C90 B1 C100 -66.86(19) . . . . ?
C95 C90 B1 C70 171.23(15) . . . . ?
C95 C94 C93 F93 -177.88(17) . . . . ?
C95 C94 C93 C92 2.0(3) . . . . ?
C101 C100 C105 F105 178.03(16) . . . . ?
C101 C100 C105 C104 -0.7(3) . . . . ?
C101 C100 B1 C90 -63.72(19) . . . . ?
C101 C100 B1 C80 172.51(16) . . . . ?
C101 C100 B1 C70 56.8(2) . . . . ?
C101 C102 C103 F103 179.43(16) . . . . ?
C101 C102 C103 C104 -1.2(3) . . . . ?
C50 C55 C65 C60 1.3(2) . . . . ?
C50 C55 C65 C64 -176.77(19) . . . . ?
C50 C55 C54 C53 1.2(3) . . . . ?
C50 C21 C15 C10 44.7(2) . . . . ?
C50 C21 C15 C14 -137.27(15) . . . . ?
C43 C42 C41 C40 -0.2(3) . . . . ?
C91 C90 C95 F95 -178.54(15) . . . . ?
C91 C90 C95 C94 -0.4(3) . . . . ?
C91 C90 B1 C80 -138.83(18) . . . . ?
C91 C90 B1 C100 99.36(19) . . . . ?
C91 C90 B1 C70 -22.5(2) . . . . ?
C91 C92 C93 F93 179.20(18) . . . . ?
C91 C92 C93 C94 -0.7(3) . . . . ?
C24 C23 C22 C21 -124.21(16) . . . . ?
C24 C23 C14 C13 -62.2(2) . . . . ?
C24 C23 C14 C15 116.56(17) . . . . ?
C16 C30 C31 C32 -174.82(17) . . . . ?
C16 C30 C35 C34 174.32(16) . . . . ?
C16 C30 C35 C45 -3.4(2) . . . . ?
C16 C11 C12 C18 1.7(2) . . . . ?
C16 C11 C12 C13 -179.02(15) . . . . ?
C16 C40 C41 C42 -176.84(17) . . . . ?
C16 C40 C45 C35 0.07(19) . . . . ?
C16 C40 C45 C44 177.57(16) . . . . ?
C20 C18 C17 C16 -104.00(17) . . . . ?
C20 C18 C12 C13 -70.2(2) . . . . ?
C20 C18 C12 C11 108.93(17) . . . . ?
C13 C14 C15 C10 5.5(3) . . . . ?
C13 C14 C15 C21 -172.69(15) . . . . ?
C100 C101 C102 F102 -178.56(16) . . . . ?
C100 C101 C102 C103 1.0(3) . . . . ?
C100 C105 C104 F104 -179.86(17) . . . . ?
C100 C105 C104 C103 0.5(3) . . . . ?
C11 C10 C15 C14 -5.9(3) . . . . ?
C11 C10 C15 C21 171.91(16) . . . . ?
C11 C16 C17 C18 -13.36(18) . . . . ?
C11 C16 C40 C41 53.9(2) . . . . ?
C11 C16 C40 C45 -123.38(16) . . . . ?
C60 C21 C15 C10 -67.6(2) . . . . ?
C60 C21 C15 C14 110.43(16) . . . . ?
C55 C50 C21 C60 2.18(18) . . . . ?
C55 C50 C21 C22 126.10(16) . . . . ?
C55 C50 C21 C15 -116.20(16) . . . . ?
C55 C50 C51 C52 -1.1(3) . . . . ?
C55 C54 C53 C52 -0.7(3) . . . . ?
C17 C16 C11 C10 -174.14(17) . . . . ?
C17 C16 C11 C12 7.30(19) . . . . ?
C17 C16 C40 C41 -63.0(2) . . . . ?
C17 C16 C40 C45 119.71(16) . . . . ?
C17 C18 C12 C13 170.85(17) . . . . ?
C17 C18 C12 C11 -9.98(19) . . . . ?
C23 C22 C21 C50 133.71(16) . . . . ?
C23 C22 C21 C60 -109.37(16) . . . . ?
C23 C22 C21 C15 10.96(18) . . . . ?
C23 C14 C15 C10 -173.40(15) . . . . ?
C23 C14 C15 C21 8.4(2) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C34 C35 C45 C40 -175.34(18) . . . . ?
C34 C35 C45 C44 7.5(3) . . . . ?
C34 C33 C32 C31 -1.8(3) . . . . ?
C81 C80 C85 F85 -177.57(16) . . . . ?
C81 C80 C85 C84 1.7(3) . . . . ?
C81 C80 B1 C90 -171.28(15) . . . . ?
C81 C80 B1 C100 -56.7(2) . . . . ?
C81 C80 B1 C70 66.43(19) . . . . ?
C81 C82 C83 F83 179.41(17) . . . . ?
C81 C82 C83 C84 -0.1(3) . . . . ?
C31 C30 C16 C11 -60.5(2) . . . . ?
C31 C30 C16 C17 55.3(2) . . . . ?
C31 C30 C16 C40 179.33(17) . . . . ?
C31 C30 C35 C34 -2.1(3) . . . . ?
C31 C30 C35 C45 -179.84(16) . . . . ?
C75 C70 C71 F71 -179.45(16) . . . . ?
C75 C70 C71 C72 0.5(3) . . . . ?
C75 C70 B1 C90 -56.0(2) . . . . ?
C75 C70 B1 C80 68.5(2) . . . . ?
C75 C70 B1 C100 -169.36(16) . . . . ?
C75 C74 C73 F73 179.15(18) . . . . ?
C75 C74 C73 C72 -0.8(3) . . . . ?
C65 C60 C21 C50 -1.35(18) . . . . ?
C65 C60 C21 C22 -126.63(16) . . . . ?
C65 C60 C21 C15 117.80(16) . . . . ?
C65 C60 C61 C62 0.6(3) . . . . ?
C65 C55 C54 C53 -172.85(19) . . . . ?
C65 C64 C63 C62 0.1(3) . . . . ?
C12 C18 C17 C16 14.28(18) . . . . ?
C12 C13 C14 C23 177.71(17) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C25 C23 C22 C21 113.55(17) . . . . ?
C25 C23 C14 C13 58.5(2) . . . . ?
C25 C23 C14 C15 -122.74(17) . . . . ?
C105 C100 B1 C90 106.13(19) . . . . ?
C105 C100 B1 C80 -17.6(3) . . . . ?
C105 C100 B1 C70 -133.32(18) . . . . ?
C105 C104 C103 F103 179.90(16) . . . . ?
C105 C104 C103 C102 0.5(3) . . . . ?
C85 C80 C81 F81 178.68(15) . . . . ?
C85 C80 C81 C82 -1.9(3) . . . . ?
C85 C80 B1 C90 15.5(3) . . . . ?
C85 C80 B1 C100 130.09(19) . . . . ?
C85 C80 B1 C70 -106.8(2) . . . . ?
C85 C84 C83 F83 -179.62(17) . . . . ?
C85 C84 C83 C82 -0.1(3) . . . . ?
C54 C55 C65 C60 175.93(19) . . . . ?
C54 C55 C65 C64 -2.2(3) . . . . ?
C35 C30 C16 C11 123.40(16) . . . . ?
C35 C30 C16 C17 -120.75(16) . . . . ?
C35 C30 C16 C40 3.25(18) . . . . ?
C35 C30 C31 C32 0.9(3) . . . . ?
C35 C34 C33 C32 0.6(3) . . . . ?
C35 C45 C44 C43 176.61(18) . . . . ?
C40 C16 C11 C10 61.2(2) . . . . ?
C40 C16 C11 C12 -117.34(16) . . . . ?
C40 C16 C17 C18 108.71(17) . . . . ?
C40 C45 C44 C43 -0.3(3) . . . . ?
C22 C23 C14 C13 -179.70(17) . . . . ?
C22 C23 C14 C15 -0.93(19) . . . . ?
C22 C21 C15 C10 170.06(17) . . . . ?
C22 C21 C15 C14 -11.93(19) . . . . ?
C70 C75 C74 F74 -177.89(18) . . . . ?
C70 C75 C74 C73 1.3(3) . . . . ?
C70 C71 C72 F72 179.15(17) . . . . ?
C70 C71 C72 C73 -0.1(3) . . . . ?
C14 C13 C12 C18 176.25(17) . . . . ?
C14 C13 C12 C11 -2.9(3) . . . . ?
C14 C23 C22 C21 -6.57(18) . . . . ?
C21 C50 C55 C65 -2.3(2) . . . . ?
C21 C50 C55 C54 -177.54(16) . . . . ?
C21 C50 C51 C52 175.59(17) . . . . ?
C21 C60 C65 C55 0.1(2) . . . . ?
C21 C60 C65 C64 178.43(16) . . . . ?
C21 C60 C61 C62 -178.92(17) . . . . ?
C102 C101 C100 C105 0.0(3) . . . . ?
C102 C101 C100 B1 171.08(17) . . . . ?
C51 C50 C55 C65 174.93(16) . . . . ?
C51 C50 C55 C54 -0.3(3) . . . . ?
C51 C50 C21 C60 -174.74(17) . . . . ?
C51 C50 C21 C22 -50.8(2) . . . . ?
C51 C50 C21 C15 66.9(2) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C33 C34 C35 C30 1.3(3) . . . . ?
C33 C34 C35 C45 178.43(18) . . . . ?
C71 C70 B1 C90 131.21(19) . . . . ?
C71 C70 B1 C80 -104.3(2) . . . . ?
C71 C70 B1 C100 17.9(3) . . . . ?
C74 C75 C70 C71 -1.2(3) . . . . ?
C74 C75 C70 B1 -174.98(18) . . . . ?
C74 C73 C72 F72 -179.06(17) . . . . ?
C74 C73 C72 C71 0.2(3) . . . . ?
C15 C10 C11 C16 -176.38(16) . . . . ?
C15 C10 C11 C12 2.1(3) . . . . ?
C53 C52 C51 C50 1.6(3) . . . . ?
C61 C60 C65 C55 -179.46(16) . . . . ?
C61 C60 C65 C64 -1.1(3) . . . . ?
C61 C60 C21 C50 178.17(18) . . . . ?
C61 C60 C21 C22 52.9(2) . . . . ?
C61 C60 C21 C15 -62.7(2) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C41 C40 C45 C35 -177.49(16) . . . . ?
C41 C40 C45 C44 0.0(3) . . . . ?
C19 C18 C17 C16 134.16(16) . . . . ?
C19 C18 C12 C13 52.0(2) . . . . ?
C19 C18 C12 C11 -128.85(17) . . . . ?
C63 C64 C65 C60 0.8(3) . . . . ?
C63 C64 C65 C55 178.69(18) . . . . ?
C63 C62 C61 C60 0.3(3) . . . . ?
C45 C40 C41 C42 0.2(3) . . . . ?
C44 C43 C42 C41 -0.1(3) . . . . ?
B1 C90 C95 F95 -10.6(2) . . . . ?
B1 C90 C95 C94 167.58(17) . . . . ?
B1 C90 C91 F91 13.1(3) . . . . ?
B1 C90 C91 C92 -165.21(17) . . . . ?
B1 C80 C81 F81 4.5(2) . . . . ?
B1 C80 C81 C82 -176.13(17) . . . . ?
B1 C80 C85 F85 -4.0(3) . . . . ?
B1 C80 C85 C84 175.22(18) . . . . ?
B1 C100 C105 F105 7.7(3) . . . . ?
B1 C100 C105 C104 -171.01(17) . . . . ?
B1 C70 C71 F71 -6.4(3) . . . . ?
B1 C70 C71 C72 173.58(18) . . . . ?
C83 C82 C81 F81 -179.38(16) . . . . ?
C83 C82 C81 C80 1.2(3) . . . . ?

