# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# 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 
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data_1509lp119
_database_code_depnum_ccdc_archive 'CCDC 1590298'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  'C 2y'
#Added by publCIF



_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H12 B11, C10 H16 N'
_chemical_formula_sum            'C11 H28 B11 N'
_chemical_formula_weight         293.25
_chemical_absolute_configuration unk
_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'
N N 0.0061 0.0033 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.693(4)
_cell_length_b                   7.2234(11)
_cell_length_c                   14.941(3)
_cell_angle_alpha                90
_cell_angle_beta                 131.136(8)
_cell_angle_gamma                90
_cell_volume                     1844.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6779
_cell_measurement_temperature    115
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.9328.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_temperature      115
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4014
_reflns_number_total             4253
_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 v8.34A (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.555(2) 0.445(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Fixed occupancy and ADP/Uiso:
 H1
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4), C6(H6), C7(H7)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
3.e Boron cage BH refined with riding coordinates:
 B3(H3A), B6(H6A), B7(H7A), B4(H4A), B8(H8), B2(H2), B1(H1A), B9(H9), B5(H5A),
 B10(H10), B11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.50967(18) 0.2481(4) 0.6961(3) 0.0259(6) Uani 1 1 d . . . . .
H1 H 0.509(2) 0.348(4) 0.654(3) 0.031 Uiso 1 1 d . . . . .
N N 0.31651(11) 0.5934(3) 0.8138(2) 0.0226(4) Uani 1 1 d . . . . .
C5 C 0.12229(16) 1.1364(3) 0.6138(3) 0.0288(6) Uani 1 1 d . . . . .
H5 H 0.0761 1.2094 0.5688 0.035 Uiso 1 1 calc R . . . .
B3 B 0.5130(2) 0.2898(3) 0.8116(3) 0.0241(7) Uani 1 1 d . . . . .
H3A H 0.5136 0.4307 0.8435 0.029 Uiso 1 1 calc R . . . .
C2 C 0.25681(14) 0.9172(3) 0.7443(2) 0.0200(5) Uani 1 1 d . . . . .
C3 C 0.21856(16) 0.9635(4) 0.6271(3) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.2382 0.9204 0.5910 0.031 Uiso 1 1 calc R . . . .
C4 C 0.15143(15) 1.0731(5) 0.5623(2) 0.0297(6) Uani 1 1 d . . . . .
H4 H 0.1256 1.1045 0.4823 0.036 Uiso 1 1 calc R . . . .
B6 B 0.59706(19) -0.0426(5) 0.8480(3) 0.0214(6) Uani 1 1 d . . . . .
H6A H 0.6531 -0.1229 0.9053 0.026 Uiso 1 1 calc R . . . .
C6 C 0.16048(15) 1.0931(4) 0.7310(3) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.1406 1.1369 0.7666 0.034 Uiso 1 1 calc R . . . .
B7 B 0.56741(17) 0.1016(5) 0.9098(3) 0.0221(6) Uani 1 1 d . . . . .
H7A H 0.6042 0.1168 1.0082 0.027 Uiso 1 1 calc R . . . .
B4 B 0.42766(19) 0.1998(6) 0.6758(3) 0.0275(7) Uani 1 1 d . . . . .
H4A H 0.3721 0.2821 0.6183 0.033 Uiso 1 1 calc R . . . .
C7 C 0.22795(15) 0.9855(4) 0.7965(2) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.2546 0.9582 0.8773 0.028 Uiso 1 1 calc R . . . .
C8 C 0.32976(14) 0.8016(3) 0.8138(2) 0.0199(5) Uani 1 1 d . . . . .
H8A H 0.3662 0.8459 0.8970 0.024 Uiso 1 1 calc R . . . .
H8B H 0.3554 0.8210 0.7807 0.024 Uiso 1 1 calc R . . . .
B8 B 0.46290(17) 0.0987(4) 0.8109(3) 0.0222(6) Uani 1 1 d . . . . .
H8 H 0.4307 0.1112 0.8438 0.027 Uiso 1 1 calc R . . . .
B2 B 0.5957(2) 0.2011(5) 0.8348(3) 0.0250(7) Uani 1 1 d . . . . .
H2 H 0.6507 0.2837 0.8824 0.030 Uiso 1 1 calc R . . . .
B1 B 0.56109(17) 0.0577(5) 0.7124(3) 0.0246(7) Uani 1 1 d . . . . .
H1A H 0.5930 0.0466 0.6790 0.030 Uiso 1 1 calc R . . . .
B9 B 0.42797(19) -0.0443(5) 0.6878(3) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.3724 -0.1252 0.6388 0.027 Uiso 1 1 calc R . . . .
B5 B 0.45715(18) 0.0552(5) 0.6139(3) 0.0267(7) Uani 1 1 d . . . . .
H5A H 0.4209 0.0419 0.5156 0.032 Uiso 1 1 calc R . . . .
B10 B 0.51092(19) -0.1331(4) 0.7112(3) 0.0230(7) Uani 1 1 d . . . . .
H10 H 0.5102 -0.2730 0.6782 0.028 Uiso 1 1 calc R . . . .
B11 B 0.51445(19) -0.1048(4) 0.8327(3) 0.0228(7) Uani 1 1 d . . . . .
H11 H 0.5162 -0.2272 0.8804 0.027 Uiso 1 1 calc R . . . .
C9 C 0.28531(19) 0.5534(5) 0.8751(3) 0.0394(8) Uani 1 1 d . . . . .
H9A H 0.3203 0.6078 0.9549 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.2824 0.4192 0.8813 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.2329 0.6071 0.8290 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.39438(15) 0.5010(4) 0.8811(3) 0.0287(6) Uani 1 1 d . . . . .
H10A H 0.4162 0.5312 0.8441 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.3879 0.3666 0.8798 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.4300 0.5448 0.9636 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.2616(2) 0.5192(5) 0.6907(3) 0.0444(9) Uani 1 1 d . . . . .
H11A H 0.2097 0.5739 0.6477 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.2582 0.3844 0.6933 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.2808 0.5504 0.6499 0.067 Uiso 1 1 calc GR . . . .


_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
C1 H1 0.95(3) . ?
C1 B3 1.704(5) . ?
C1 B4 1.713(4) . ?
C1 B2 1.703(5) . ?
C1 B1 1.714(4) . ?
C1 B5 1.716(5) . ?
N C8 1.534(3) . ?
N C9 1.509(4) . ?
N C10 1.497(3) . ?
N C11 1.486(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C5 C6 1.386(4) . ?
B3 H3A 1.1200 . ?
B3 B7 1.773(4) . ?
B3 B4 1.767(5) . ?
B3 B8 1.784(4) . ?
B3 B2 1.787(5) . ?
C2 C3 1.390(4) . ?
C2 C7 1.396(4) . ?
C2 C8 1.502(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
B6 H6A 1.1200 . ?
B6 B7 1.791(4) . ?
B6 B2 1.769(4) . ?
B6 B1 1.767(5) . ?
B6 B10 1.780(5) . ?
B6 B11 1.790(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
B7 H7A 1.1200 . ?
B7 B8 1.788(4) . ?
B7 B2 1.770(4) . ?
B7 B11 1.781(4) . ?
B4 H4A 1.1200 . ?
B4 B8 1.768(4) . ?
B4 B9 1.772(4) . ?
B4 B5 1.791(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
B8 H8 1.1200 . ?
B8 B9 1.777(4) . ?
B8 B11 1.771(4) . ?
B2 H2 1.1200 . ?
B2 B1 1.773(5) . ?
B1 H1A 1.1200 . ?
B1 B5 1.778(4) . ?
B1 B10 1.780(5) . ?
B9 H9 1.1200 . ?
B9 B5 1.771(5) . ?
B9 B10 1.792(5) . ?
B9 B11 1.771(5) . ?
B5 H5A 1.1200 . ?
B5 B10 1.765(5) . ?
B10 H10 1.1200 . ?
B10 B11 1.775(4) . ?
B11 H11 1.1200 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
B3 C1 H1 119.8(19) . . ?
B3 C1 B4 62.26(19) . . ?
B3 C1 B1 115.2(2) . . ?
B3 C1 B5 114.5(2) . . ?
B4 C1 H1 119(2) . . ?
B4 C1 B1 114.9(2) . . ?
B4 C1 B5 63.0(2) . . ?
B2 C1 H1 118(2) . . ?
B2 C1 B3 63.29(19) . . ?
B2 C1 B4 114.6(2) . . ?
B2 C1 B1 62.5(2) . . ?
B2 C1 B5 114.2(2) . . ?
B1 C1 H1 115(2) . . ?
B1 C1 B5 62.47(17) . . ?
B5 C1 H1 117(2) . . ?
C9 N C8 111.0(2) . . ?
C10 N C8 106.99(18) . . ?
C10 N C9 109.0(2) . . ?
C11 N C8 111.0(2) . . ?
C11 N C9 109.7(3) . . ?
C11 N C10 109.2(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C1 B3 H3A 124.9 . . ?
C1 B3 B7 104.23(19) . . ?
C1 B3 B4 59.12(18) . . ?
C1 B3 B8 104.7(2) . . ?
C1 B3 B2 58.31(18) . . ?
B7 B3 H3A 122.5 . . ?
B7 B3 B8 60.35(17) . . ?
B7 B3 B2 59.61(18) . . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B7 108.0(2) . . ?
B4 B3 B8 59.70(18) . . ?
B4 B3 B2 108.0(2) . . ?
B8 B3 H3A 122.3 . . ?
B8 B3 B2 107.9(2) . . ?
B2 B3 H3A 121.7 . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C8 119.7(3) . . ?
C7 C2 C8 121.3(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
B7 B6 H6A 122.0 . . ?
B2 B6 H6A 121.9 . . ?
B2 B6 B7 59.60(18) . . ?
B2 B6 B10 108.2(3) . . ?
B2 B6 B11 107.2(2) . . ?
B1 B6 H6A 121.6 . . ?
B1 B6 B7 107.8(2) . . ?
B1 B6 B2 60.2(2) . . ?
B1 B6 B10 60.25(18) . . ?
B1 B6 B11 107.6(2) . . ?
B10 B6 H6A 121.6 . . ?
B10 B6 B7 107.7(2) . . ?
B10 B6 B11 59.64(19) . . ?
B11 B6 H6A 122.3 . . ?
B11 B6 B7 59.66(16) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
B3 B7 B6 108.2(2) . . ?
B3 B7 H7A 121.5 . . ?
B3 B7 B8 60.15(19) . . ?
B3 B7 B11 107.5(2) . . ?
B6 B7 H7A 121.7 . . ?
B8 B7 B6 108.1(2) . . ?
B8 B7 H7A 121.6 . . ?
B2 B7 B3 60.60(19) . . ?
B2 B7 B6 59.58(17) . . ?
B2 B7 H7A 121.6 . . ?
B2 B7 B8 108.5(2) . . ?
B2 B7 B11 107.5(2) . . ?
B11 B7 B6 60.13(18) . . ?
B11 B7 H7A 122.3 . . ?
B11 B7 B8 59.47(18) . . ?
C1 B4 B3 58.62(19) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B8 105.0(2) . . ?
C1 B4 B9 104.7(2) . . ?
C1 B4 B5 58.59(18) . . ?
B3 B4 H4A 121.1 . . ?
B3 B4 B8 60.64(18) . . ?
B3 B4 B9 108.7(2) . . ?
B3 B4 B5 107.9(2) . . ?
B8 B4 H4A 122.0 . . ?
B8 B4 B9 60.3(2) . . ?
B8 B4 B5 107.8(3) . . ?
B9 B4 H4A 122.2 . . ?
B9 B4 B5 59.6(2) . . ?
B5 B4 H4A 121.8 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
N C8 H8A 108.6 . . ?
N C8 H8B 108.6 . . ?
C2 C8 N 114.74(18) . . ?
C2 C8 H8A 108.6 . . ?
C2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
B3 B8 B7 59.50(18) . . ?
B3 B8 H8 122.1 . . ?
B7 B8 H8 122.0 . . ?
B4 B8 B3 59.65(19) . . ?
B4 B8 B7 107.3(2) . . ?
B4 B8 H8 122.1 . . ?
B4 B8 B9 59.99(18) . . ?
B4 B8 B11 107.5(2) . . ?
B9 B8 B3 107.7(2) . . ?
B9 B8 B7 108.0(2) . . ?
B9 B8 H8 121.6 . . ?
B11 B8 B3 107.45(19) . . ?
B11 B8 B7 60.08(18) . . ?
B11 B8 H8 121.9 . . ?
B11 B8 B9 59.91(18) . . ?
C1 B2 B3 58.4(2) . . ?
C1 B2 B6 104.8(3) . . ?
C1 B2 B7 104.4(2) . . ?
C1 B2 H2 125.0 . . ?
C1 B2 B1 59.05(18) . . ?
B3 B2 H2 121.5 . . ?
B6 B2 B3 108.5(2) . . ?
B6 B2 B7 60.8(2) . . ?
B6 B2 H2 122.0 . . ?
B6 B2 B1 59.8(2) . . ?
B7 B2 B3 59.78(17) . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B1 108.5(2) . . ?
B1 B2 B3 108.3(2) . . ?
B1 B2 H2 121.2 . . ?
C1 B1 B6 104.5(2) . . ?
C1 B1 B2 58.42(19) . . ?
C1 B1 H1A 124.9 . . ?
C1 B1 B5 58.8(2) . . ?
C1 B1 B10 104.40(19) . . ?
B6 B1 B2 59.97(17) . . ?
B6 B1 H1A 122.4 . . ?
B6 B1 B5 107.8(2) . . ?
B6 B1 B10 60.25(19) . . ?
B2 B1 H1A 121.6 . . ?
B2 B1 B5 107.8(2) . . ?
B2 B1 B10 108.0(2) . . ?
B5 B1 H1A 121.7 . . ?
B5 B1 B10 59.5(2) . . ?
B10 B1 H1A 122.5 . . ?
B4 B9 B8 59.74(19) . . ?
B4 B9 H9 121.7 . . ?
B4 B9 B10 108.0(2) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B10 108.1(2) . . ?
B5 B9 B4 60.7(2) . . ?
B5 B9 B8 108.3(3) . . ?
B5 B9 H9 121.8 . . ?
B5 B9 B10 59.40(18) . . ?
B5 B9 B11 107.1(2) . . ?
B10 B9 H9 121.9 . . ?
B11 B9 B4 107.3(2) . . ?
B11 B9 B8 59.86(18) . . ?
B11 B9 H9 122.4 . . ?
B11 B9 B10 59.76(18) . . ?
C1 B5 B4 58.5(2) . . ?
C1 B5 B1 58.7(2) . . ?
C1 B5 B9 104.6(2) . . ?
C1 B5 H5A 125.0 . . ?
C1 B5 B10 105.0(2) . . ?
B4 B5 H5A 121.7 . . ?
B1 B5 B4 108.1(3) . . ?
B1 B5 H5A 121.1 . . ?
B9 B5 B4 59.68(17) . . ?
B9 B5 B1 109.0(2) . . ?
B9 B5 H5A 121.9 . . ?
B10 B5 B4 108.4(2) . . ?
B10 B5 B1 60.3(2) . . ?
B10 B5 B9 60.90(19) . . ?
B10 B5 H5A 121.8 . . ?
B6 B10 B9 108.2(2) . . ?
B6 B10 H10 121.6 . . ?
B1 B10 B6 59.50(18) . . ?
B1 B10 B9 107.9(2) . . ?
B1 B10 H10 121.9 . . ?
B9 B10 H10 121.8 . . ?
B5 B10 B6 107.7(2) . . ?
B5 B10 B1 60.21(17) . . ?
B5 B10 B9 59.70(18) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B11 107.2(2) . . ?
B11 B10 B6 60.46(17) . . ?
B11 B10 B1 107.6(2) . . ?
B11 B10 B9 59.54(17) . . ?
B11 B10 H10 122.1 . . ?
B6 B11 H11 121.4 . . ?
B7 B11 B6 60.20(17) . . ?
B7 B11 H11 121.5 . . ?
B8 B11 B6 108.9(2) . . ?
B8 B11 B7 60.45(16) . . ?
B8 B11 B9 60.23(18) . . ?
B8 B11 B10 109.1(2) . . ?
B8 B11 H11 121.0 . . ?
B9 B11 B6 108.6(2) . . ?
B9 B11 B7 108.5(2) . . ?
B9 B11 B10 60.70(18) . . ?
B9 B11 H11 121.3 . . ?
B10 B11 B6 59.90(19) . . ?
B10 B11 B7 108.4(2) . . ?
B10 B11 H11 121.3 . . ?
N C9 H9A 109.5 . . ?
N C9 H9B 109.5 . . ?
N C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N C10 H10A 109.5 . . ?
N C10 H10B 109.5 . . ?
N C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N C11 H11A 109.5 . . ?
N C11 H11B 109.5 . . ?
N C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B3 B7 B6 1.9(3) . . . . ?
C1 B3 B7 B8 -99.0(2) . . . . ?
C1 B3 B7 B2 39.0(2) . . . . ?
C1 B3 B7 B11 -61.7(2) . . . . ?
C1 B3 B4 B8 133.8(2) . . . . ?
C1 B3 B4 B9 96.1(3) . . . . ?
C1 B3 B4 B5 33.0(2) . . . . ?
C1 B3 B8 B7 98.2(2) . . . . ?
C1 B3 B8 B4 -39.8(2) . . . . ?
C1 B3 B8 B9 -2.6(3) . . . . ?
C1 B3 B8 B11 60.6(2) . . . . ?
C1 B3 B2 B6 -96.4(3) . . . . ?
C1 B3 B2 B7 -134.2(2) . . . . ?
C1 B3 B2 B1 -33.0(2) . . . . ?
C1 B4 B8 B3 39.7(2) . . . . ?
C1 B4 B8 B7 2.6(3) . . . . ?
C1 B4 B8 B9 -98.6(3) . . . . ?
C1 B4 B8 B11 -60.7(3) . . . . ?
C1 B4 B9 B8 99.2(2) . . . . ?
C1 B4 B9 B5 -38.9(2) . . . . ?
C1 B4 B9 B10 -1.7(3) . . . . ?
C1 B4 B9 B11 61.4(3) . . . . ?
C1 B4 B5 B1 32.8(2) . . . . ?
C1 B4 B5 B9 134.6(3) . . . . ?
C1 B4 B5 B10 96.6(2) . . . . ?
C1 B2 B1 B6 -134.0(3) . . . . ?
C1 B2 B1 B5 -33.3(3) . . . . ?
C1 B2 B1 B10 -96.2(2) . . . . ?
C1 B1 B5 B4 -32.7(2) . . . . ?
C1 B1 B5 B9 -96.0(3) . . . . ?
C1 B1 B5 B10 -134.0(2) . . . . ?
C1 B1 B10 B6 -98.7(2) . . . . ?
C1 B1 B10 B9 2.3(3) . . . . ?
C1 B1 B10 B5 39.5(2) . . . . ?
C1 B1 B10 B11 -60.6(3) . . . . ?
C1 B5 B10 B6 -2.4(3) . . . . ?
C1 B5 B10 B1 -39.55(19) . . . . ?
C1 B5 B10 B9 98.7(2) . . . . ?
C1 B5 B10 B11 61.3(2) . . . . ?
C5 C6 C7 C2 -1.3(4) . . . . ?
B3 C1 B4 B8 -40.7(2) . . . . ?
B3 C1 B4 B9 -103.3(2) . . . . ?
B3 C1 B4 B5 -142.6(2) . . . . ?
B3 C1 B2 B6 102.9(2) . . . . ?
B3 C1 B2 B7 39.8(2) . . . . ?
B3 C1 B2 B1 142.9(2) . . . . ?
B3 C1 B1 B6 3.6(3) . . . . ?
B3 C1 B1 B2 -36.5(2) . . . . ?
B3 C1 B1 B5 105.8(3) . . . . ?
B3 C1 B1 B10 66.0(3) . . . . ?
B3 C1 B5 B4 36.2(2) . . . . ?
B3 C1 B5 B1 -106.8(3) . . . . ?
B3 C1 B5 B9 -3.3(3) . . . . ?
B3 C1 B5 B10 -66.5(3) . . . . ?
B3 B7 B8 B4 37.1(2) . . . . ?
B3 B7 B8 B9 100.4(2) . . . . ?
B3 B7 B8 B11 137.8(2) . . . . ?
B3 B7 B2 C1 -39.1(2) . . . . ?
B3 B7 B2 B6 -138.3(3) . . . . ?
B3 B7 B2 B1 -100.8(3) . . . . ?
B3 B7 B11 B6 101.3(2) . . . . ?
B3 B7 B11 B8 -37.66(19) . . . . ?
B3 B7 B11 B9 0.0(3) . . . . ?
B3 B7 B11 B10 64.4(3) . . . . ?
B3 B4 B8 B7 -37.1(2) . . . . ?
B3 B4 B8 B9 -138.2(2) . . . . ?
B3 B4 B8 B11 -100.3(2) . . . . ?
B3 B4 B9 B8 37.8(2) . . . . ?
B3 B4 B9 B5 -100.2(2) . . . . ?
B3 B4 B9 B10 -63.0(3) . . . . ?
B3 B4 B9 B11 0.0(3) . . . . ?
B3 B4 B5 C1 -33.0(2) . . . . ?
B3 B4 B5 B1 -0.2(3) . . . . ?
B3 B4 B5 B9 101.6(3) . . . . ?
B3 B4 B5 B10 63.6(3) . . . . ?
B3 B8 B9 B4 -37.1(2) . . . . ?
B3 B8 B9 B5 0.7(3) . . . . ?
B3 B8 B9 B10 63.6(3) . . . . ?
B3 B8 B9 B11 100.3(2) . . . . ?
B3 B8 B11 B6 0.3(3) . . . . ?
B3 B8 B11 B7 37.4(2) . . . . ?
B3 B8 B11 B9 -100.8(2) . . . . ?
B3 B8 B11 B10 -63.4(3) . . . . ?
B3 B2 B1 C1 32.7(2) . . . . ?
B3 B2 B1 B6 -101.2(3) . . . . ?
B3 B2 B1 B5 -0.6(3) . . . . ?
B3 B2 B1 B10 -63.4(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C2 C7 C6 2.1(4) . . . . ?
C3 C2 C8 N -95.0(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
B6 B7 B8 B3 -101.0(2) . . . . ?
B6 B7 B8 B4 -63.9(3) . . . . ?
B6 B7 B8 B9 -0.6(3) . . . . ?
B6 B7 B8 B11 36.8(2) . . . . ?
B6 B7 B2 C1 99.2(3) . . . . ?
B6 B7 B2 B3 138.3(3) . . . . ?
B6 B7 B2 B1 37.5(2) . . . . ?
B6 B7 B11 B8 -139.0(2) . . . . ?
B6 B7 B11 B9 -101.3(2) . . . . ?
B6 B7 B11 B10 -37.0(2) . . . . ?
B6 B2 B1 C1 134.0(3) . . . . ?
B6 B2 B1 B5 100.6(3) . . . . ?
B6 B2 B1 B10 37.8(2) . . . . ?
B6 B1 B5 C1 96.5(2) . . . . ?
B6 B1 B5 B4 63.8(3) . . . . ?
B6 B1 B5 B9 0.5(4) . . . . ?
B6 B1 B5 B10 -37.5(2) . . . . ?
B6 B1 B10 B9 100.9(2) . . . . ?
B6 B1 B10 B5 138.1(2) . . . . ?
B6 B1 B10 B11 38.1(2) . . . . ?
B6 B10 B11 B7 37.1(2) . . . . ?
B6 B10 B11 B8 101.3(2) . . . . ?
B6 B10 B11 B9 138.5(2) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
B7 B3 B4 C1 -96.1(2) . . . . ?
B7 B3 B4 B8 37.6(2) . . . . ?
B7 B3 B4 B9 0.0(3) . . . . ?
B7 B3 B4 B5 -63.2(3) . . . . ?
B7 B3 B8 B4 -138.1(2) . . . . ?
B7 B3 B8 B9 -100.8(2) . . . . ?
B7 B3 B8 B11 -37.6(2) . . . . ?
B7 B3 B2 C1 134.2(2) . . . . ?
B7 B3 B2 B6 37.8(2) . . . . ?
B7 B3 B2 B1 101.2(3) . . . . ?
B7 B6 B2 C1 -98.5(2) . . . . ?
B7 B6 B2 B3 -37.3(2) . . . . ?
B7 B6 B2 B1 -138.15(19) . . . . ?
B7 B6 B1 C1 -2.1(3) . . . . ?
B7 B6 B1 B2 37.19(19) . . . . ?
B7 B6 B1 B5 -63.5(3) . . . . ?
B7 B6 B1 B10 -100.6(2) . . . . ?
B7 B6 B10 B1 100.8(2) . . . . ?
B7 B6 B10 B9 0.3(3) . . . . ?
B7 B6 B10 B5 63.3(3) . . . . ?
B7 B6 B10 B11 -36.7(2) . . . . ?
B7 B6 B11 B8 37.1(2) . . . . ?
B7 B6 B11 B9 101.1(2) . . . . ?
B7 B6 B11 B10 138.7(2) . . . . ?
B7 B8 B9 B4 -100.0(3) . . . . ?
B7 B8 B9 B5 -62.1(3) . . . . ?
B7 B8 B9 B10 0.8(3) . . . . ?
B7 B8 B9 B11 37.4(2) . . . . ?
B7 B8 B11 B6 -37.0(2) . . . . ?
B7 B8 B11 B9 -138.1(2) . . . . ?
B7 B8 B11 B10 -100.8(2) . . . . ?
B7 B2 B1 C1 96.1(2) . . . . ?
B7 B2 B1 B6 -37.9(2) . . . . ?
B7 B2 B1 B5 62.7(3) . . . . ?
B7 B2 B1 B10 -0.1(3) . . . . ?
B4 C1 B3 B7 102.7(2) . . . . ?
B4 C1 B3 B8 40.1(2) . . . . ?
B4 C1 B3 B2 142.3(2) . . . . ?
B4 C1 B2 B3 -36.5(2) . . . . ?
B4 C1 B2 B6 66.4(3) . . . . ?
B4 C1 B2 B7 3.3(3) . . . . ?
B4 C1 B2 B1 106.4(3) . . . . ?
B4 C1 B1 B6 -66.0(3) . . . . ?
B4 C1 B1 B2 -106.1(3) . . . . ?
B4 C1 B1 B5 36.2(2) . . . . ?
B4 C1 B1 B10 -3.6(3) . . . . ?
B4 C1 B5 B1 -143.0(2) . . . . ?
B4 C1 B5 B9 -39.4(2) . . . . ?
B4 C1 B5 B10 -102.7(2) . . . . ?
B4 B3 B7 B6 63.5(3) . . . . ?
B4 B3 B7 B8 -37.3(2) . . . . ?
B4 B3 B7 B2 100.7(2) . . . . ?
B4 B3 B7 B11 0.0(3) . . . . ?
B4 B3 B8 B7 138.1(2) . . . . ?
B4 B3 B8 B9 37.3(2) . . . . ?
B4 B3 B8 B11 100.5(2) . . . . ?
B4 B3 B2 C1 33.5(2) . . . . ?
B4 B3 B2 B6 -62.9(3) . . . . ?
B4 B3 B2 B7 -100.7(2) . . . . ?
B4 B3 B2 B1 0.5(3) . . . . ?
B4 B8 B9 B5 37.9(2) . . . . ?
B4 B8 B9 B10 100.7(3) . . . . ?
B4 B8 B9 B11 137.4(2) . . . . ?
B4 B8 B11 B6 63.2(3) . . . . ?
B4 B8 B11 B7 100.2(2) . . . . ?
B4 B8 B11 B9 -37.9(2) . . . . ?
B4 B8 B11 B10 -0.5(3) . . . . ?
B4 B9 B5 C1 38.8(2) . . . . ?
B4 B9 B5 B1 100.3(3) . . . . ?
B4 B9 B5 B10 138.0(2) . . . . ?
B4 B9 B10 B6 62.5(3) . . . . ?
B4 B9 B10 B1 -0.4(3) . . . . ?
B4 B9 B10 B5 -37.8(2) . . . . ?
B4 B9 B10 B11 99.9(2) . . . . ?
B4 B9 B11 B6 -63.9(3) . . . . ?
B4 B9 B11 B7 0.0(3) . . . . ?
B4 B9 B11 B8 37.7(2) . . . . ?
B4 B9 B11 B10 -101.1(2) . . . . ?
B4 B5 B10 B6 -63.6(3) . . . . ?
B4 B5 B10 B1 -100.7(3) . . . . ?
B4 B5 B10 B9 37.5(2) . . . . ?
B4 B5 B10 B11 0.1(3) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
C7 C2 C8 N 87.4(3) . . . . ?
C8 C2 C3 C4 -179.0(3) . . . . ?
C8 C2 C7 C6 179.7(3) . . . . ?
B8 B3 B7 B6 100.9(2) . . . . ?
B8 B3 B7 B2 138.0(2) . . . . ?
B8 B3 B7 B11 37.36(19) . . . . ?
B8 B3 B4 C1 -133.8(2) . . . . ?
B8 B3 B4 B9 -37.7(2) . . . . ?
B8 B3 B4 B5 -100.8(3) . . . . ?
B8 B3 B2 C1 96.5(2) . . . . ?
B8 B3 B2 B6 0.2(3) . . . . ?
B8 B3 B2 B7 -37.6(2) . . . . ?
B8 B3 B2 B1 63.6(3) . . . . ?
B8 B7 B2 C1 -1.4(3) . . . . ?
B8 B7 B2 B3 37.7(2) . . . . ?
B8 B7 B2 B6 -100.6(3) . . . . ?
B8 B7 B2 B1 -63.1(3) . . . . ?
B8 B7 B11 B6 139.0(2) . . . . ?
B8 B7 B11 B9 37.7(2) . . . . ?
B8 B7 B11 B10 102.0(2) . . . . ?
B8 B4 B9 B5 -138.06(19) . . . . ?
B8 B4 B9 B10 -100.8(2) . . . . ?
B8 B4 B9 B11 -37.8(2) . . . . ?
B8 B4 B5 C1 -97.1(2) . . . . ?
B8 B4 B5 B1 -64.3(3) . . . . ?
B8 B4 B5 B9 37.6(2) . . . . ?
B8 B4 B5 B10 -0.4(3) . . . . ?
B8 B9 B5 C1 1.4(3) . . . . ?
B8 B9 B5 B4 -37.44(19) . . . . ?
B8 B9 B5 B1 62.9(3) . . . . ?
B8 B9 B5 B10 100.6(2) . . . . ?
B8 B9 B10 B6 -0.6(3) . . . . ?
B8 B9 B10 B1 -63.6(3) . . . . ?
B8 B9 B10 B5 -101.0(3) . . . . ?
B8 B9 B10 B11 36.7(2) . . . . ?
B8 B9 B11 B6 -101.6(2) . . . . ?
B8 B9 B11 B7 -37.8(2) . . . . ?
B8 B9 B11 B10 -138.9(2) . . . . ?
B2 C1 B3 B7 -39.7(2) . . . . ?
B2 C1 B3 B4 -142.3(2) . . . . ?
B2 C1 B3 B8 -102.2(2) . . . . ?
B2 C1 B4 B3 36.9(2) . . . . ?
B2 C1 B4 B8 -3.8(3) . . . . ?
B2 C1 B4 B9 -66.4(3) . . . . ?
B2 C1 B4 B5 -105.8(3) . . . . ?
B2 C1 B1 B6 40.1(2) . . . . ?
B2 C1 B1 B5 142.3(3) . . . . ?
B2 C1 B1 B10 102.5(2) . . . . ?
B2 C1 B5 B4 106.5(3) . . . . ?
B2 C1 B5 B1 -36.5(3) . . . . ?
B2 C1 B5 B9 67.1(3) . . . . ?
B2 C1 B5 B10 3.8(3) . . . . ?
B2 B3 B7 B6 -37.2(2) . . . . ?
B2 B3 B7 B8 -138.0(2) . . . . ?
B2 B3 B7 B11 -100.7(2) . . . . ?
B2 B3 B4 C1 -33.1(2) . . . . ?
B2 B3 B4 B8 100.6(2) . . . . ?
B2 B3 B4 B9 63.0(3) . . . . ?
B2 B3 B4 B5 -0.2(3) . . . . ?
B2 B3 B8 B7 37.3(2) . . . . ?
B2 B3 B8 B4 -100.8(2) . . . . ?
B2 B3 B8 B9 -63.5(3) . . . . ?
B2 B3 B8 B11 -0.3(3) . . . . ?
B2 B6 B7 B3 37.6(2) . . . . ?
B2 B6 B7 B8 101.3(3) . . . . ?
B2 B6 B7 B11 137.8(3) . . . . ?
B2 B6 B1 C1 -39.3(2) . . . . ?
B2 B6 B1 B5 -100.7(3) . . . . ?
B2 B6 B1 B10 -137.8(3) . . . . ?
B2 B6 B10 B1 37.8(2) . . . . ?
B2 B6 B10 B9 -62.7(3) . . . . ?
B2 B6 B10 B5 0.4(3) . . . . ?
B2 B6 B10 B11 -99.7(2) . . . . ?
B2 B6 B11 B7 -37.4(2) . . . . ?
B2 B6 B11 B8 -0.2(3) . . . . ?
B2 B6 B11 B9 63.8(3) . . . . ?
B2 B6 B11 B10 101.4(3) . . . . ?
B2 B7 B8 B3 -37.9(2) . . . . ?
B2 B7 B8 B4 -0.8(3) . . . . ?
B2 B7 B8 B9 62.5(3) . . . . ?
B2 B7 B8 B11 99.9(3) . . . . ?
B2 B7 B11 B6 37.4(2) . . . . ?
B2 B7 B11 B8 -101.5(2) . . . . ?
B2 B7 B11 B9 -63.9(3) . . . . ?
B2 B7 B11 B10 0.5(3) . . . . ?
B2 B1 B5 C1 33.2(2) . . . . ?
B2 B1 B5 B4 0.5(4) . . . . ?
B2 B1 B5 B9 -62.8(4) . . . . ?
B2 B1 B5 B10 -100.8(3) . . . . ?
B2 B1 B10 B6 -37.7(2) . . . . ?
B2 B1 B10 B9 63.2(3) . . . . ?
B2 B1 B10 B5 100.5(3) . . . . ?
B2 B1 B10 B11 0.4(3) . . . . ?
B1 C1 B3 B7 -3.4(3) . . . . ?
B1 C1 B3 B4 -106.1(3) . . . . ?
B1 C1 B3 B8 -66.0(3) . . . . ?
B1 C1 B3 B2 36.2(2) . . . . ?
B1 C1 B4 B3 106.6(3) . . . . ?
B1 C1 B4 B8 65.9(3) . . . . ?
B1 C1 B4 B9 3.4(3) . . . . ?
B1 C1 B4 B5 -36.0(2) . . . . ?
B1 C1 B2 B3 -142.9(2) . . . . ?
B1 C1 B2 B6 -40.1(2) . . . . ?
B1 C1 B2 B7 -103.2(3) . . . . ?
B1 C1 B5 B4 143.0(2) . . . . ?
B1 C1 B5 B9 103.6(3) . . . . ?
B1 C1 B5 B10 40.33(19) . . . . ?
B1 B6 B7 B3 0.2(3) . . . . ?
B1 B6 B7 B8 63.8(3) . . . . ?
B1 B6 B7 B2 -37.5(2) . . . . ?
B1 B6 B7 B11 100.3(2) . . . . ?
B1 B6 B2 C1 39.7(2) . . . . ?
B1 B6 B2 B3 100.8(2) . . . . ?
B1 B6 B2 B7 138.15(19) . . . . ?
B1 B6 B10 B9 -100.6(2) . . . . ?
B1 B6 B10 B5 -37.5(2) . . . . ?
B1 B6 B10 B11 -137.5(2) . . . . ?
B1 B6 B11 B7 -100.8(3) . . . . ?
B1 B6 B11 B8 -63.6(3) . . . . ?
B1 B6 B11 B9 0.4(3) . . . . ?
B1 B6 B11 B10 37.9(2) . . . . ?
B1 B5 B10 B6 37.1(2) . . . . ?
B1 B5 B10 B9 138.2(3) . . . . ?
B1 B5 B10 B11 100.8(2) . . . . ?
B1 B10 B11 B6 -37.6(2) . . . . ?
B1 B10 B11 B7 -0.5(3) . . . . ?
B1 B10 B11 B8 63.7(3) . . . . ?
B1 B10 B11 B9 100.8(2) . . . . ?
B9 B4 B8 B3 138.2(2) . . . . ?
B9 B4 B8 B7 101.1(3) . . . . ?
B9 B4 B8 B11 37.9(2) . . . . ?
B9 B4 B5 C1 -134.6(3) . . . . ?
B9 B4 B5 B1 -101.8(3) . . . . ?
B9 B4 B5 B10 -38.0(2) . . . . ?
B9 B8 B11 B6 101.1(2) . . . . ?
B9 B8 B11 B7 138.1(2) . . . . ?
B9 B8 B11 B10 37.4(2) . . . . ?
B9 B5 B10 B6 -101.1(2) . . . . ?
B9 B5 B10 B1 -138.2(3) . . . . ?
B9 B5 B10 B11 -37.4(2) . . . . ?
B9 B10 B11 B6 -138.5(2) . . . . ?
B9 B10 B11 B7 -101.4(2) . . . . ?
B9 B10 B11 B8 -37.2(2) . . . . ?
B5 C1 B3 B7 66.2(3) . . . . ?
B5 C1 B3 B4 -36.4(2) . . . . ?
B5 C1 B3 B8 3.7(3) . . . . ?
B5 C1 B3 B2 105.9(3) . . . . ?
B5 C1 B4 B3 142.6(2) . . . . ?
B5 C1 B4 B8 102.0(3) . . . . ?
B5 C1 B4 B9 39.4(2) . . . . ?
B5 C1 B2 B3 -106.5(3) . . . . ?
B5 C1 B2 B6 -3.6(3) . . . . ?
B5 C1 B2 B7 -66.7(3) . . . . ?
B5 C1 B2 B1 36.5(2) . . . . ?
B5 C1 B1 B6 -102.2(2) . . . . ?
B5 C1 B1 B2 -142.3(3) . . . . ?
B5 C1 B1 B10 -39.8(2) . . . . ?
B5 B4 B8 B3 101.0(2) . . . . ?
B5 B4 B8 B7 63.9(3) . . . . ?
B5 B4 B8 B9 -37.3(2) . . . . ?
B5 B4 B8 B11 0.6(3) . . . . ?
B5 B4 B9 B8 138.06(19) . . . . ?
B5 B4 B9 B10 37.2(2) . . . . ?
B5 B4 B9 B11 100.3(2) . . . . ?
B5 B1 B10 B6 -138.1(2) . . . . ?
B5 B1 B10 B9 -37.2(2) . . . . ?
B5 B1 B10 B11 -100.1(2) . . . . ?
B5 B9 B10 B6 100.4(2) . . . . ?
B5 B9 B10 B1 37.4(2) . . . . ?
B5 B9 B10 B11 137.7(2) . . . . ?
B5 B9 B11 B6 0.0(3) . . . . ?
B5 B9 B11 B7 63.9(3) . . . . ?
B5 B9 B11 B8 101.6(3) . . . . ?
B5 B9 B11 B10 -37.3(2) . . . . ?
B5 B10 B11 B6 -101.0(2) . . . . ?
B5 B10 B11 B7 -63.9(3) . . . . ?
B5 B10 B11 B8 0.3(3) . . . . ?
B5 B10 B11 B9 37.4(2) . . . . ?
B10 B6 B7 B3 -63.4(3) . . . . ?
B10 B6 B7 B8 0.2(3) . . . . ?
B10 B6 B7 B2 -101.1(3) . . . . ?
B10 B6 B7 B11 36.7(2) . . . . ?
B10 B6 B2 C1 1.8(3) . . . . ?
B10 B6 B2 B3 63.0(3) . . . . ?
B10 B6 B2 B7 100.3(2) . . . . ?
B10 B6 B2 B1 -37.8(2) . . . . ?
B10 B6 B1 C1 98.5(2) . . . . ?
B10 B6 B1 B2 137.8(3) . . . . ?
B10 B6 B1 B5 37.1(2) . . . . ?
B10 B6 B11 B7 -138.7(2) . . . . ?
B10 B6 B11 B8 -101.6(2) . . . . ?
B10 B6 B11 B9 -37.6(2) . . . . ?
B10 B1 B5 C1 134.0(2) . . . . ?
B10 B1 B5 B4 101.3(3) . . . . ?
B10 B1 B5 B9 38.0(2) . . . . ?
B10 B9 B5 C1 -99.2(2) . . . . ?
B10 B9 B5 B4 -138.0(2) . . . . ?
B10 B9 B5 B1 -37.7(3) . . . . ?
B10 B9 B11 B6 37.2(2) . . . . ?
B10 B9 B11 B7 101.1(2) . . . . ?
B10 B9 B11 B8 138.9(2) . . . . ?
B11 B6 B7 B3 -100.1(2) . . . . ?
B11 B6 B7 B8 -36.5(2) . . . . ?
B11 B6 B7 B2 -137.8(3) . . . . ?
B11 B6 B2 C1 -61.1(3) . . . . ?
B11 B6 B2 B3 0.1(3) . . . . ?
B11 B6 B2 B7 37.4(2) . . . . ?
B11 B6 B2 B1 -100.8(2) . . . . ?
B11 B6 B1 C1 60.9(3) . . . . ?
B11 B6 B1 B2 100.1(2) . . . . ?
B11 B6 B1 B5 -0.5(3) . . . . ?
B11 B6 B1 B10 -37.7(2) . . . . ?
B11 B6 B10 B1 137.5(2) . . . . ?
B11 B6 B10 B9 37.0(2) . . . . ?
B11 B6 B10 B5 100.1(2) . . . . ?
B11 B7 B8 B3 -137.8(2) . . . . ?
B11 B7 B8 B4 -100.6(3) . . . . ?
B11 B7 B8 B9 -37.4(2) . . . . ?
B11 B7 B2 C1 61.5(3) . . . . ?
B11 B7 B2 B3 100.6(2) . . . . ?
B11 B7 B2 B6 -37.7(2) . . . . ?
B11 B7 B2 B1 -0.2(3) . . . . ?
B11 B8 B9 B4 -137.4(2) . . . . ?
B11 B8 B9 B5 -99.6(3) . . . . ?
B11 B8 B9 B10 -36.7(2) . . . . ?
B11 B9 B5 C1 -61.8(3) . . . . ?
B11 B9 B5 B4 -100.6(3) . . . . ?
B11 B9 B5 B1 -0.3(4) . . . . ?
B11 B9 B5 B10 37.4(2) . . . . ?
B11 B9 B10 B6 -37.4(2) . . . . ?
B11 B9 B10 B1 -100.3(2) . . . . ?
B11 B9 B10 B5 -137.7(2) . . . . ?
C9 N C8 C2 -64.3(3) . . . . ?
C10 N C8 C2 177.0(2) . . . . ?
C11 N C8 C2 58.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.555(2)
2 0.445(2)


_vrf_PLAT931_1509lp119           
;
PROBLEM : Found Twin Law ( 1 0 -1)
RESPONSE: The structure display a merohedral twinning and the twin law was 
found by using TwinRotMat implemented in Platon (Spek, 2009). 
The use of twin law (-1 0 -2 0 -1 0 0 0 1) with a population of 0.555/0.445 
reduced the R1(for I> 2S(I)) from 17.06%, to 3.90%.
;
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1590299'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1  C   Ueq(max)/Ueq(min) Range        10.0 Ratio
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C22 Check
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C143 Check
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03595 Ang.
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
_vrf_PLAT390_shelx               
;
PROBLEM: Deviating Methyl C36       X-C-H Bond Angle ....        131 Degree
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
_vrf_PLAT390_shelx_2             
;
PROBLEM: Deviating Methyl C36       X-C-H Bond Angle ....         91 Degree
RESPONSE: poorly diffracting crystal of bad quality with many disordered butyl groups
;
# Added during the CSD deposition process: Monday 11 December 2017 06:27 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H198 O16 Sn10, 2(C B11 H12)'
_chemical_formula_sum            'C90 H220 B22 O16 Sn10'
_chemical_formula_weight         2983.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.205(2)
_cell_length_b                   20.512(3)
_cell_length_c                   24.8670(12)
_cell_angle_alpha                88.883(7)
_cell_angle_beta                 88.070(6)
_cell_angle_gamma                87.940(11)
_cell_volume                     6726.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    65542
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    1.871
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.180
0 1 0 0.085
0 0 -1 0.149
0 0 1 0.149
1 0 0 0.186
-1 0 0 0.105
0 1 1 0.122
0 -1 -1 0.202
1 0 1 0.192
-1 0 -1 0.124
-1 0 1 0.134
1 0 -1 0.187
-1 -1 0 0.111
1 1 0 0.133


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            65542
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             24041
_reflns_number_gt                16772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+93.4020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24041
_refine_ls_number_parameters     1255
_refine_ls_number_restraints     1473
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2803
_refine_ls_wR_factor_gt          0.2125
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn5 Sn 0.06738(7) 0.96937(4) 0.55116(3) 0.0452(2) Uani 1 1 d . U . . .
Sn3 Sn 0.27073(7) 0.88937(4) 0.23246(3) 0.0473(2) Uani 1 1 d . U . . .
Sn4 Sn 0.16313(7) 0.91129(4) 0.43187(4) 0.0495(2) Uani 1 1 d . U . . .
Sn6 Sn 0.51494(7) 0.35782(5) 0.39201(4) 0.0513(2) Uani 1 1 d . U . . .
Sn1 Sn 0.20167(7) 0.92940(4) 0.10548(3) 0.0493(2) Uani 1 1 d . U . . .
Sn2 Sn 0.01964(8) 0.97341(6) 0.19882(4) 0.0608(3) Uani 1 1 d . U . . .
Sn8 Sn 0.55857(8) 0.32091(5) 0.26052(4) 0.0558(3) Uani 1 1 d . U . . .
Sn7 Sn 0.52387(8) 0.49307(5) 0.31126(5) 0.0619(3) Uani 1 1 d . U . . .
Sn10 Sn 0.44435(13) 0.57251(7) -0.01577(6) 0.0985(4) Uani 1 1 d D U . . .
Sn9 Sn 0.46537(14) 0.55579(8) 0.11985(6) 0.1048(5) Uani 1 1 d . U . . .
O1 O 0.1616(7) 0.9347(4) 0.1869(3) 0.0496(19) Uani 1 1 d . U . . .
O7 O 0.0579(6) 0.9679(4) 0.4696(3) 0.0413(17) Uani 1 1 d . U . . .
O5 O 0.1726(8) 0.9045(5) 0.3026(3) 0.058(2) Uani 1 1 d . U . . .
O9 O 0.5325(8) 0.3934(5) 0.3144(4) 0.060(2) Uani 1 1 d . U . . .
C117 C 0.6491(12) 0.3324(8) 0.4353(7) 0.067(4) Uani 1 1 d . U . . .
117A H 0.6358 0.3410 0.4731 0.081 Uiso 1 1 d R U . . .
117B H 0.6624 0.2858 0.4319 0.081 Uiso 1 1 d R U . . .
C49 C 0.1611(12) 1.0410(7) 0.5804(6) 0.061(3) Uani 1 1 d . U . . .
H49A H 0.1811 1.0684 0.5499 0.073 Uiso 1 1 d R U . . .
H49B H 0.1210 1.0685 0.6050 0.073 Uiso 1 1 d R U . . .
O14 O 0.5415(11) 0.4643(6) 0.1408(5) 0.097(4) Uani 1 1 d . U . . .
O8 O 0.1875(7) 0.9037(4) 0.5197(4) 0.054(2) Uani 1 1 d . U . . .
O3 O 0.3267(8) 0.8904(5) 0.1481(4) 0.062(2) Uani 1 1 d . U . . .
O2 O 0.0492(8) 0.9681(5) 0.1128(4) 0.064(2) Uani 1 1 d . U . . .
O11 O 0.5196(8) 0.2765(4) 0.3391(4) 0.057(2) Uani 1 1 d . U . . .
C121 C 0.3721(13) 0.5329(9) 0.3133(8) 0.077(4) Uani 1 1 d . U . . .
121A H 0.3781 0.5790 0.3049 0.093 Uiso 1 1 d R U . . .
121B H 0.3374 0.5145 0.2837 0.093 Uiso 1 1 d R U . . .
C114 C 0.3252(11) 0.3934(8) 0.4659(6) 0.060(3) Uani 1 1 d . U . . .
114A H 0.3362 0.4383 0.4551 0.072 Uiso 1 1 d R U . . .
114B H 0.3658 0.3833 0.4970 0.072 Uiso 1 1 d R U . . .
O4 O 0.0443(10) 0.9730(7) 0.2821(4) 0.089(4) Uani 1 1 d . U . . .
C13 C 0.1643(15) 0.8413(8) 0.0674(7) 0.074(4) Uani 1 1 d . U . . .
H13A H 0.1532 0.8509 0.0297 0.088 Uiso 1 1 d R U . . .
H13B H 0.2216 0.8105 0.0693 0.088 Uiso 1 1 d R U . . .
C53 C -0.0205(14) 0.9802(10) 0.0717(7) 0.082(5) Uani 1 1 d . U . . .
H53A H -0.0083 1.0218 0.0548 0.099 Uiso 1 1 d R U . . .
H53B H -0.0878 0.9807 0.0876 0.099 Uiso 1 1 d R U . . .
H53C H -0.0138 0.9467 0.0453 0.099 Uiso 1 1 d R U . . .
C118 C 0.7416(11) 0.3661(9) 0.4173(7) 0.068(4) Uani 1 1 d . U . . .
118A H 0.7291 0.4129 0.4193 0.081 Uiso 1 1 d R U . . .
118B H 0.7589 0.3556 0.3802 0.081 Uiso 1 1 d R U . . .
C37 C 0.1269(10) 0.8120(7) 0.4226(6) 0.059(3) Uani 1 1 d D U . . .
H37A H 0.1807 0.7901 0.4015 0.071 Uiso 1 1 d R U . . .
H37B H 0.1252 0.7915 0.4580 0.071 Uiso 1 1 d R U . . .
O16 O 0.4084(13) 0.6263(7) 0.0596(6) 0.112(4) Uani 1 1 d . U . . .
C54 C 0.4256(12) 0.8722(10) 0.1278(6) 0.075(5) Uani 1 1 d . U . . .
H54A H 0.4212 0.8604 0.0908 0.090 Uiso 1 1 d R U . . .
H54B H 0.4524 0.8356 0.1482 0.090 Uiso 1 1 d R U . . .
H54C H 0.4694 0.9082 0.1303 0.090 Uiso 1 1 d R U . . .
C45 C -0.0172(14) 0.8922(8) 0.5918(6) 0.074(4) Uani 1 1 d D U . . .
H45A H 0.0286 0.8670 0.6146 0.089 Uiso 1 1 d R U . . .
H45B H -0.0708 0.9116 0.6146 0.089 Uiso 1 1 d R U . . .
C50 C 0.2581(12) 1.0195(8) 0.6078(6) 0.060(3) Uani 1 1 d . U . . .
H50A H 0.3007 0.9942 0.5828 0.072 Uiso 1 1 d R U . . .
H50B H 0.2946 1.0580 0.6164 0.072 Uiso 1 1 d R U . . .
C154 C 0.5055(15) 0.2109(7) 0.3539(7) 0.077(5) Uani 1 1 d . U . . .
154A H 0.5700 0.1909 0.3623 0.092 Uiso 1 1 d R U . . .
154B H 0.4765 0.1879 0.3253 0.092 Uiso 1 1 d R U . . .
154C H 0.4609 0.2095 0.3852 0.092 Uiso 1 1 d R U . . .
O15 O 0.4913(12) 0.5170(7) 0.0477(5) 0.106(4) Uani 1 1 d . U . . .
O10 O 0.5241(8) 0.4619(5) 0.3959(5) 0.069(2) Uani 1 1 d . U . . .
O13 O 0.5971(10) 0.3959(5) 0.2029(5) 0.078(3) Uani 1 1 d . U . . .
C39 C 0.0028(15) 0.7300(7) 0.3956(10) 0.100(6) Uani 1 1 d D U . . .
H39A H 0.0027 0.7125 0.4321 0.120 Uiso 1 1 d R U . . .
H39B H 0.0562 0.7067 0.3753 0.120 Uiso 1 1 d R U . . .
O12 O 0.5143(10) 0.4888(5) 0.2256(5) 0.080(3) Uani 1 1 d . U . . .
C122 C 0.3038(15) 0.5290(11) 0.3573(9) 0.092(6) Uani 1 1 d . U . . .
122A H 0.3329 0.5525 0.3862 0.111 Uiso 1 1 d R U . . .
122B H 0.3019 0.4836 0.3687 0.111 Uiso 1 1 d R U . . .
C33 C 0.3789(15) 0.9534(8) 0.2581(6) 0.075(4) Uani 1 1 d D U . . .
H33A H 0.3916 0.9464 0.2960 0.090 Uiso 1 1 d R U . . .
H33B H 0.4423 0.9467 0.2378 0.090 Uiso 1 1 d R U . . .
C21 C -0.102(2) 0.9093(15) 0.1939(11) 0.132(7) Uani 1 1 d D U . . .
H21A H -0.1351 0.9183 0.1604 0.158 Uiso 1 1 d R U . . .
H21B H -0.0627 0.8689 0.1882 0.158 Uiso 1 1 d R U . . .
C29 C 0.2493(17) 0.7875(8) 0.2312(8) 0.084(4) Uani 1 1 d . U . . .
H29A H 0.2654 0.7744 0.1946 0.101 Uiso 1 1 d R U . . .
H29B H 0.3002 0.7664 0.2536 0.101 Uiso 1 1 d R U . . .
C25 C 0.0056(15) 1.0768(9) 0.1992(7) 0.079(4) Uani 1 1 d . U . . .
H25A H -0.0649 1.0899 0.1944 0.095 Uiso 1 1 d R U . . .
H25B H 0.0233 1.0907 0.2346 0.095 Uiso 1 1 d R U . . .
C26 C 0.0674(18) 1.1129(9) 0.1610(8) 0.092(5) Uani 1 1 d . U . . .
H26A H 0.0510 1.0987 0.1255 0.110 Uiso 1 1 d R U . . .
H26B H 0.1382 1.1011 0.1663 0.110 Uiso 1 1 d R U . . .
C17 C 0.2754(12) 1.0135(7) 0.0756(5) 0.057(3) Uani 1 1 d . U . . .
H17A H 0.2828 1.0422 0.1057 0.068 Uiso 1 1 d R U . . .
H17B H 0.3431 0.9999 0.0631 0.068 Uiso 1 1 d R U . . .
C119 C 0.8328(14) 0.3462(11) 0.4508(9) 0.095(6) Uani 1 1 d . U . . .
119A H 0.8461 0.2995 0.4482 0.114 Uiso 1 1 d R U . . .
119B H 0.8149 0.3558 0.4880 0.114 Uiso 1 1 d R U . . .
C55 C 0.0990(12) 0.9407(8) 0.3154(5) 0.064(4) Uani 1 1 d . U . . .
C115 C 0.2154(12) 0.3855(11) 0.4811(8) 0.082(5) Uani 1 1 d . U . . .
115A H 0.2048 0.3405 0.4921 0.098 Uiso 1 1 d R U . . .
115B H 0.1752 0.3950 0.4498 0.098 Uiso 1 1 d R U . . .
C113 C 0.3602(10) 0.3487(7) 0.4200(6) 0.056(3) Uani 1 1 d . U . . .
113A H 0.3166 0.3577 0.3899 0.067 Uiso 1 1 d R U . . .
113B H 0.3504 0.3039 0.4317 0.067 Uiso 1 1 d R U . . .
C145 C 0.2937(13) 0.5631(11) -0.0367(9) 0.114(5) Uani 1 1 d D U . . .
145A H 0.2894 0.5207 -0.0530 0.136 Uiso 1 1 d R U . . .
145B H 0.2521 0.5623 -0.0039 0.136 Uiso 1 1 d R U . . .
O6 O 0.0757(9) 0.9512(6) 0.3654(4) 0.070(3) Uani 1 1 d . U . . .
C56 C 0.2452(15) 0.8546(9) 0.5483(7) 0.083(5) Uani 1 1 d . U . . .
H56A H 0.2092 0.8435 0.5812 0.099 Uiso 1 1 d R U . . .
H56B H 0.3101 0.8708 0.5563 0.099 Uiso 1 1 d R U . . .
H56C H 0.2544 0.8165 0.5266 0.099 Uiso 1 1 d R U . . .
C14 C 0.075(3) 0.8079(16) 0.0886(14) 0.156(12) Uani 1 1 d . U . . .
H14A H 0.0149 0.8362 0.0843 0.187 Uiso 1 1 d R U . . .
H14B H 0.0828 0.7990 0.1267 0.187 Uiso 1 1 d R U . . .
C137 C 0.312(2) 0.5299(14) 0.1491(11) 0.129(6) Uani 1 1 d . U . . .
137A H 0.3161 0.4845 0.1608 0.155 Uiso 1 1 d R U . . .
137B H 0.2971 0.5554 0.1810 0.155 Uiso 1 1 d R U . . .
C41 C 0.2947(14) 0.9641(9) 0.4123(8) 0.080(4) Uani 1 1 d . U . . .
H41A H 0.3515 0.9327 0.4113 0.096 Uiso 1 1 d R U . . .
H41B H 0.2889 0.9820 0.3761 0.096 Uiso 1 1 d R U . . .
C120 C 0.9289(15) 0.3844(13) 0.4353(12) 0.119(8) Uani 1 1 d . U . . .
120A H 0.9406 0.3858 0.3970 0.142 Uiso 1 1 d R U . . .
120B H 0.9845 0.3612 0.4518 0.142 Uiso 1 1 d R U . . .
120C H 0.9233 0.4280 0.4486 0.142 Uiso 1 1 d R U . . .
C30 C 0.156(2) 0.7614(12) 0.2444(11) 0.112(7) Uani 1 1 d . U . . .
H30A H 0.1030 0.7879 0.2276 0.134 Uiso 1 1 d R U . . .
H30B H 0.1462 0.7667 0.2829 0.134 Uiso 1 1 d R U . . .
C18 C 0.2268(12) 1.0537(7) 0.0303(5) 0.060(3) Uani 1 1 d . U . . .
H18A H 0.2157 1.0254 0.0004 0.071 Uiso 1 1 d R U . . .
H18B H 0.1612 1.0710 0.0431 0.071 Uiso 1 1 d R U . . .
C123 C 0.1966(14) 0.5551(10) 0.3514(9) 0.089(5) Uani 1 1 d . U . . .
123A H 0.1987 0.6009 0.3410 0.107 Uiso 1 1 d R U . . .
123B H 0.1684 0.5326 0.3217 0.107 Uiso 1 1 d R U . . .
C153 C 0.547(2) 0.4999(11) 0.4396(9) 0.104(7) Uani 1 1 d . U . . .
153A H 0.5675 0.4727 0.4695 0.125 Uiso 1 1 d R U . . .
153B H 0.4885 0.5262 0.4500 0.125 Uiso 1 1 d R U . . .
153C H 0.6015 0.5276 0.4287 0.125 Uiso 1 1 d R U . . .
C146 C 0.2547(18) 0.6174(11) -0.0740(10) 0.106(6) Uani 1 1 d . U . . .
146A H 0.2637 0.6597 -0.0583 0.127 Uiso 1 1 d R U . . .
146B H 0.2958 0.6164 -0.1071 0.127 Uiso 1 1 d R U . . .
C156 C 0.378(3) 0.6896(12) 0.0595(11) 0.143(10) Uani 1 1 d . U . . .
156A H 0.4212 0.7138 0.0354 0.172 Uiso 1 1 d R U . . .
156B H 0.3819 0.7058 0.0953 0.172 Uiso 1 1 d R U . . .
156C H 0.3089 0.6946 0.0481 0.172 Uiso 1 1 d R U . . .
C38 C 0.0284(11) 0.8005(7) 0.3973(7) 0.073(4) Uani 1 1 d D U . . .
H38A H 0.0316 0.8180 0.3608 0.088 Uiso 1 1 d R U . . .
H38B H -0.0252 0.8244 0.4169 0.088 Uiso 1 1 d R U . . .
C155 C 0.5495(14) 0.4480(8) 0.1900(7) 0.074(4) Uani 1 1 d . U . . .
C133 C 0.7133(12) 0.2886(7) 0.2586(6) 0.062(3) Uani 1 1 d . U . . .
133A H 0.7332 0.2784 0.2217 0.074 Uiso 1 1 d R U . . .
133B H 0.7529 0.3250 0.2689 0.074 Uiso 1 1 d R U . . .
C19 C 0.2898(15) 1.1090(9) 0.0103(7) 0.080(5) Uani 1 1 d . U . . .
H19A H 0.3546 1.0917 -0.0035 0.096 Uiso 1 1 d R U . . .
H19B H 0.3025 1.1366 0.0404 0.096 Uiso 1 1 d R U . . .
C134 C 0.7446(13) 0.2299(8) 0.2946(6) 0.070(4) Uani 1 1 d . U . . .
134A H 0.7346 0.2414 0.3321 0.084 Uiso 1 1 d R U . . .
134B H 0.7006 0.1943 0.2877 0.084 Uiso 1 1 d R U . . .
C135 C 0.8542(14) 0.2067(10) 0.2868(7) 0.084(5) Uani 1 1 d . U . . .
135A H 0.8674 0.1676 0.3084 0.101 Uiso 1 1 d R U . . .
135B H 0.8633 0.1950 0.2493 0.101 Uiso 1 1 d R U . . .
C116 C 0.1772(14) 0.4315(12) 0.5245(8) 0.092(6) Uani 1 1 d . U . . .
116A H 0.2103 0.4182 0.5569 0.111 Uiso 1 1 d R U . . .
116B H 0.1052 0.4284 0.5299 0.111 Uiso 1 1 d R U . . .
116C H 0.1930 0.4758 0.5155 0.111 Uiso 1 1 d R U . . .
C51 C 0.2410(16) 0.9797(9) 0.6561(7) 0.082(5) Uani 1 1 d . U . . .
H51A H 0.2066 0.9404 0.6475 0.098 Uiso 1 1 d R U . . .
H51B H 0.1969 1.0044 0.6809 0.098 Uiso 1 1 d R U . . .
B111 B 0.6078(18) 0.1436(11) 0.1718(8) 0.079(4) Uani 1 1 d . U . . .
H111 H 0.5891 0.1536 0.2144 0.095 Uiso 1 1 d R U . . .
C52 C 0.3402(17) 0.9615(12) 0.6841(9) 0.103(7) Uani 1 1 d . U . . .
H52A H 0.3723 0.9244 0.6668 0.123 Uiso 1 1 d R U . . .
H52B H 0.3242 0.9507 0.7211 0.123 Uiso 1 1 d R U . . .
H52C H 0.3853 0.9973 0.6823 0.123 Uiso 1 1 d R U . . .
C42 C 0.3203(17) 1.0141(11) 0.4481(8) 0.092(6) Uani 1 1 d . U . . .
H42A H 0.3269 0.9963 0.4843 0.111 Uiso 1 1 d R U . . .
H42B H 0.2637 1.0455 0.4492 0.111 Uiso 1 1 d R U . . .
C20 C 0.2380(19) 1.1503(12) -0.0338(10) 0.117(8) Uani 1 1 d . U . . .
H20A H 0.2003 1.1227 -0.0560 0.140 Uiso 1 1 d R U . . .
H20B H 0.2883 1.1720 -0.0557 0.140 Uiso 1 1 d R U . . .
H20C H 0.1927 1.1823 -0.0173 0.140 Uiso 1 1 d R U . . .
C27 C 0.0564(19) 1.1848(10) 0.1623(9) 0.099(6) Uani 1 1 d . U . . .
H27A H 0.0747 1.1995 0.1974 0.119 Uiso 1 1 d R U . . .
H27B H -0.0145 1.1969 0.1576 0.119 Uiso 1 1 d R U . . .
B106 B 0.6017(17) 0.2043(12) 0.1202(8) 0.078(4) Uani 1 1 d . U . . .
H106 H 0.5828 0.2556 0.1293 0.094 Uiso 1 1 d R U . . .
C129 C 0.4246(13) 0.2991(10) 0.2240(7) 0.083(4) Uani 1 1 d D U . . .
129A H 0.4285 0.3117 0.1862 0.099 Uiso 1 1 d R U . . .
129B H 0.4166 0.2522 0.2261 0.099 Uiso 1 1 d R U . . .
B104 B 0.6835(18) 0.1843(11) 0.0666(8) 0.076(4) Uani 1 1 d . U . . .
H101 H 0.7173 0.2204 0.0388 0.092 Uiso 1 1 d R U . . .
C130 C 0.3317(12) 0.3317(12) 0.2503(8) 0.102(6) Uani 1 1 d D U . . .
130A H 0.3194 0.3128 0.2858 0.122 Uiso 1 1 d R U . . .
130B H 0.3442 0.3777 0.2544 0.122 Uiso 1 1 d R U . . .
C46 C -0.062(2) 0.8475(10) 0.5519(8) 0.113(7) Uani 1 1 d D U . . .
H46A H -0.1185 0.8697 0.5341 0.135 Uiso 1 1 d R U . . .
H46B H -0.0116 0.8342 0.5248 0.135 Uiso 1 1 d R U . . .
B102 B 0.7183(19) 0.1726(12) 0.1354(8) 0.081(4) Uani 1 1 d . U . . .
H102 H 0.7748 0.2026 0.1538 0.097 Uiso 1 1 d R U . . .
C101 C 0.6491(18) 0.1105(11) 0.0449(9) 0.097(4) Uani 1 1 d . U . . .
H104 H 0.6608 0.0975 0.0024 0.116 Uiso 1 1 calc R U . . .
C31 C 0.138(2) 0.6858(12) 0.2306(11) 0.122(7) Uani 1 1 d . U . . .
H31A H 0.1496 0.6794 0.1922 0.147 Uiso 1 1 d R U . . .
H31B H 0.1884 0.6585 0.2489 0.147 Uiso 1 1 d R U . . .
C136 C 0.9246(18) 0.2526(14) 0.2964(11) 0.119(8) Uani 1 1 d . U . . .
136A H 0.9030 0.2946 0.2823 0.143 Uiso 1 1 d R U . . .
136B H 0.9888 0.2398 0.2799 0.143 Uiso 1 1 d R U . . .
136C H 0.9312 0.2551 0.3346 0.143 Uiso 1 1 d R U . . .
B109 B 0.552(2) 0.0875(13) 0.0805(10) 0.093(4) Uani 1 1 d . U . . .
H109 H 0.4924 0.0600 0.0622 0.112 Uiso 1 1 d R U . . .
B105 B 0.556(2) 0.1672(12) 0.0628(9) 0.089(4) Uani 1 1 d . U . . .
H105 H 0.5048 0.1933 0.0351 0.107 Uiso 1 1 d R U . . .
C127 C 0.8584(17) 0.5202(13) 0.2956(13) 0.127(8) Uani 1 1 d . U . . .
127A H 0.8595 0.5620 0.2767 0.152 Uiso 1 1 d R U . . .
127B H 0.8694 0.5275 0.3334 0.152 Uiso 1 1 d R U . . .
B12 B 0.609(2) 0.7026(15) 0.3939(12) 0.109(5) Uani 1 1 d . U . . .
H12 H 0.6733 0.6683 0.4009 0.131 Uiso 1 1 d R U . . .
B11 B 0.533(2) 0.7442(15) 0.4413(14) 0.114(5) Uani 1 1 d . U . . .
H11 H 0.5503 0.7399 0.4842 0.136 Uiso 1 1 d R U . . .
B107 B 0.704(2) 0.0877(12) 0.1525(10) 0.090(4) Uani 1 1 d . U . . .
H107 H 0.7515 0.0616 0.1820 0.108 Uiso 1 1 d R U . . .
C124 C 0.129(2) 0.5530(14) 0.3972(11) 0.120(7) Uani 1 1 d . U . . .
124A H 0.1023 0.5103 0.4019 0.144 Uiso 1 1 d R U . . .
124B H 0.0745 0.5848 0.3939 0.144 Uiso 1 1 d R U . . .
124C H 0.1680 0.5627 0.4279 0.144 Uiso 1 1 d R U . . .
C131 C 0.2334(14) 0.3273(14) 0.2221(10) 0.123(8) Uani 1 1 d D U . . .
131A H 0.2191 0.2817 0.2176 0.147 Uiso 1 1 d R U . . .
131B H 0.2429 0.3477 0.1869 0.147 Uiso 1 1 d R U . . .
B110 B 0.514(2) 0.1442(12) 0.1263(9) 0.087(4) Uani 1 1 d . U . . .
H110 H 0.4345 0.1544 0.1384 0.104 Uiso 1 1 d R U . . .
C28 C 0.119(2) 1.2206(13) 0.1199(10) 0.131(9) Uani 1 1 d . U . . .
H28A H 0.1881 1.2043 0.1205 0.158 Uiso 1 1 d R U . . .
H28B H 0.1165 1.2664 0.1274 0.158 Uiso 1 1 d R U . . .
H28C H 0.0925 1.2140 0.0851 0.158 Uiso 1 1 d R U . . .
C126 C 0.7534(15) 0.4899(11) 0.2884(11) 0.102(6) Uani 1 1 d . U . . .
126A H 0.7435 0.4821 0.2506 0.123 Uiso 1 1 d R U . . .
126B H 0.7531 0.4481 0.3074 0.123 Uiso 1 1 d R U . . .
C125 C 0.6709(15) 0.5321(10) 0.3112(11) 0.102(5) Uani 1 1 d . U . . .
125A H 0.6694 0.5724 0.2902 0.122 Uiso 1 1 d R U . . .
125B H 0.6854 0.5430 0.3478 0.122 Uiso 1 1 d R U . . .
B103 B 0.753(2) 0.1152(12) 0.0880(10) 0.089(4) Uani 1 1 d . U . . .
H103 H 0.8335 0.1073 0.0754 0.107 Uiso 1 1 d R U . . .
B7 B 0.478(2) 0.6885(16) 0.4164(14) 0.116(5) Uani 1 1 d . U . . .
H7 H 0.4564 0.6462 0.4414 0.139 Uiso 1 1 calc R U . . .
C128 C 0.9395(19) 0.4785(16) 0.2734(15) 0.156(12) Uani 1 1 d . U . . .
128A H 0.9106 0.4448 0.2531 0.188 Uiso 1 1 d R U . . .
128B H 0.9775 0.4590 0.3022 0.188 Uiso 1 1 d R U . . .
128C H 0.9836 0.5035 0.2503 0.188 Uiso 1 1 d R U . . .
B112 B 0.583(2) 0.0713(13) 0.1471(10) 0.091(4) Uani 1 1 d . U . . .
H112 H 0.5520 0.0321 0.1729 0.109 Uiso 1 1 d R U . . .
C149 C 0.542(2) 0.6378(12) -0.0490(10) 0.114(7) Uani 1.00(6) 1 d D U . . .
H14C H 0.5510 0.6232 -0.0858 0.136 Uiso 1 1 calc R U . A 1
H14D H 0.5002 0.6775 -0.0514 0.136 Uiso 1 1 calc R U . A 1
C40 C -0.0990(17) 0.7153(14) 0.3743(15) 0.157(13) Uani 1 1 d D U . . .
H40A H -0.1500 0.7468 0.3864 0.189 Uiso 1 1 d R U . . .
H40B H -0.1170 0.6726 0.3869 0.189 Uiso 1 1 d R U . . .
H40C H -0.0943 0.7161 0.3357 0.189 Uiso 1 1 d R U . . .
C1 C 0.4120(19) 0.7986(12) 0.3583(10) 0.106(4) Uani 1 1 d . U . . .
H1 H 0.3439 0.8254 0.3444 0.127 Uiso 1 1 d R U . . .
C132 C 0.149(2) 0.3632(16) 0.2537(13) 0.157(11) Uani 1 1 d D U . . .
132A H 0.1341 0.3404 0.2869 0.188 Uiso 1 1 d R U . . .
132B H 0.0911 0.3642 0.2316 0.188 Uiso 1 1 d R U . . .
132C H 0.1671 0.4071 0.2612 0.188 Uiso 1 1 d R U . . .
B108 B 0.664(2) 0.0487(13) 0.0938(10) 0.094(4) Uani 1 1 d . U . . .
H108 H 0.6841 -0.0023 0.0841 0.112 Uiso 1 1 calc R U . . .
C141 C 0.568(2) 0.6182(13) 0.1466(12) 0.138(7) Uani 1 1 d D U . . .
H14E H 0.5593 0.6582 0.1255 0.166 Uiso 1 1 calc R U . . .
H14F H 0.5467 0.6285 0.1832 0.166 Uiso 1 1 calc R U . . .
B9 B 0.604(3) 0.7549(16) 0.3426(13) 0.115(5) Uani 1 1 d . U . . .
H9 H 0.6713 0.7561 0.3153 0.138 Uiso 1 1 calc R U . . .
B10 B 0.611(3) 0.7865(16) 0.3982(13) 0.115(5) Uani 1 1 d . U . . .
H10 H 0.6828 0.8075 0.4085 0.138 Uiso 1 1 d R U . . .
C148 C 0.112(2) 0.6490(18) -0.1283(15) 0.169(14) Uani 1 1 d . U . . .
148A H 0.1161 0.6927 -0.1156 0.203 Uiso 1 1 d R U . . .
148B H 0.0436 0.6414 -0.1377 0.203 Uiso 1 1 d R U . . .
148C H 0.1562 0.6435 -0.1595 0.203 Uiso 1 1 d R U . . .
B2 B 0.416(3) 0.7642(15) 0.4223(13) 0.116(5) Uani 1 1 d . U . . .
H2 H 0.3540 0.7756 0.4517 0.139 Uiso 1 1 calc R U . . .
C47 C -0.100(3) 0.7851(13) 0.5760(14) 0.188(14) Uani 1 1 d D U . . .
H47A H -0.1266 0.7590 0.5479 0.225 Uiso 1 1 calc R U . . .
H47B H -0.0443 0.7605 0.5918 0.225 Uiso 1 1 calc R U . . .
B6 B 0.492(2) 0.8158(16) 0.4110(13) 0.115(5) Uani 1 1 d . U . . .
H6 H 0.4805 0.8610 0.4338 0.138 Uiso 1 1 calc R U . . .
C147 C 0.148(2) 0.6075(16) -0.0885(14) 0.145(10) Uani 1 1 d . U . . .
147A H 0.1351 0.5632 -0.0984 0.174 Uiso 1 1 d R U . . .
147B H 0.1062 0.6172 -0.0568 0.174 Uiso 1 1 d R U . . .
B5 B 0.534(2) 0.8212(17) 0.3523(13) 0.116(5) Uani 1 1 d . U . . .
H5 H 0.5500 0.8698 0.3353 0.139 Uiso 1 1 calc R U . . .
C36 C 0.294(3) 1.1358(11) 0.2605(12) 0.151(11) Uani 1 1 d D U . . .
H36A H 0.3489 1.1596 0.2450 0.182 Uiso 1 1 d R U . . .
H36B H 0.2736 1.1538 0.2948 0.182 Uiso 1 1 d R U . . .
H36C H 0.2374 1.1389 0.2370 0.182 Uiso 1 1 d R U . . .
C139 C 0.134(3) 0.5127(16) 0.1408(14) 0.154(9) Uani 1 1 d D U . . .
H13C H 0.1164 0.5364 0.1734 0.185 Uiso 1 1 calc R U . . .
H13D H 0.1452 0.4670 0.1504 0.185 Uiso 1 1 calc R U . . .
C138 C 0.225(3) 0.538(2) 0.1150(15) 0.175(13) Uani 1 1 d . U . . .
H13E H 0.2134 0.5845 0.1069 0.210 Uiso 1 1 calc R U . . .
H13F H 0.2390 0.5163 0.0814 0.210 Uiso 1 1 calc R U . . .
C32 C 0.039(3) 0.6645(18) 0.2494(17) 0.176(13) Uani 1 1 d . U . . .
B3 B 0.401(3) 0.7199(16) 0.3642(14) 0.118(5) Uani 1 1 d . U . . .
H3 H 0.3313 0.6961 0.3540 0.142 Uiso 1 1 calc R U . . .
C15 C 0.055(3) 0.7361(19) 0.0641(18) 0.190(15) Uani 1 1 d . U . . .
H15A H 0.1029 0.7031 0.0772 0.228 Uiso 1 1 calc R U . . .
H15B H -0.0137 0.7225 0.0725 0.228 Uiso 1 1 calc R U . . .
C24 C -0.320(3) 0.862(3) 0.2008(17) 0.26(2) Uani 1 1 d D U . . .
H24A H -0.3623 0.8281 0.1897 0.387 Uiso 1 1 calc R U . . .
H24B H -0.2998 0.8880 0.1699 0.387 Uiso 1 1 calc R U . . .
H24C H -0.3572 0.8894 0.2261 0.387 Uiso 1 1 calc R U . . .
C23 C -0.227(3) 0.8326(17) 0.227(2) 0.28(2) Uani 1 1 d D U . . .
H23A H -0.1930 0.8028 0.2018 0.330 Uiso 1 1 calc R U . . .
H23B H -0.2486 0.8074 0.2583 0.330 Uiso 1 1 calc R U . . .
C22 C -0.154(3) 0.882(3) 0.2433(13) 0.26(2) Uani 1 1 d D U . . .
H22A H -0.1894 0.9171 0.2628 0.317 Uiso 1 1 calc R U . . .
H22B H -0.1040 0.8619 0.2668 0.317 Uiso 1 1 calc R U . . .
C16 C 0.070(6) 0.749(3) 0.011(2) 0.30(4) Uani 1 1 d . U . . .
H16A H 0.0599 0.7097 -0.0088 0.455 Uiso 1 1 calc R U . . .
H16B H 0.1374 0.7629 0.0042 0.455 Uiso 1 1 calc R U . . .
H16C H 0.0220 0.7822 -0.0004 0.455 Uiso 1 1 calc R U . . .
B4 B 0.491(2) 0.7665(16) 0.3137(14) 0.112(5) Uani 1 1 d . U . . .
H4 H 0.4858 0.7743 0.2700 0.135 Uiso 1 1 calc R U . . .
B8 B 0.523(2) 0.6823(17) 0.3497(14) 0.120(5) Uani 1 1 d . U . . .
H8 H 0.5288 0.6350 0.3294 0.144 Uiso 1 1 calc R U . . .
C61 C 0.728(5) 0.614(4) -0.025(4) 0.125(9) Uani 0.30(3) 1 d D U P B 1
H61A H 0.7287 0.5868 -0.0569 0.150 Uiso 0.30(3) 1 calc R U P B 1
H61B H 0.6975 0.5879 0.0031 0.150 Uiso 0.30(3) 1 calc R U P B 1
C62 C 0.838(6) 0.610(6) -0.011(5) 0.157(14) Uani 0.30(3) 1 d D U P B 1
H62A H 0.8596 0.5648 -0.0074 0.236 Uiso 0.30(3) 1 calc R U P B 1
H62B H 0.8462 0.6314 0.0222 0.236 Uiso 0.30(3) 1 calc R U P B 1
H62C H 0.8781 0.6304 -0.0391 0.236 Uiso 0.30(3) 1 calc R U P B 1
C60 C 0.644(3) 0.663(3) -0.037(4) 0.123(8) Uani 0.30(3) 1 d D U P B 1
H60A H 0.6663 0.6892 -0.0680 0.147 Uiso 0.30(3) 1 calc R U P B 1
H60B H 0.6360 0.6915 -0.0069 0.147 Uiso 0.30(3) 1 calc R U P B 1
C61A C 0.729(2) 0.6633(18) -0.0433(16) 0.125(9) Uani 0.70(3) 1 d D U P B 2
H61C H 0.7389 0.6506 -0.0805 0.150 Uiso 0.70(3) 1 calc R U P B 2
H61D H 0.7117 0.7097 -0.0434 0.150 Uiso 0.70(3) 1 calc R U P B 2
C62A C 0.829(3) 0.653(3) -0.016(2) 0.157(14) Uani 0.70(3) 1 d D U P B 2
H62D H 0.8800 0.6772 -0.0344 0.236 Uiso 0.70(3) 1 calc R U P B 2
H62E H 0.8483 0.6071 -0.0160 0.236 Uiso 0.70(3) 1 calc R U P B 2
H62F H 0.8215 0.6669 0.0208 0.236 Uiso 0.70(3) 1 calc R U P B 2
C60A C 0.639(3) 0.627(2) -0.0194(16) 0.123(8) Uani 0.70(3) 1 d D U P B 2
H60C H 0.6563 0.5811 -0.0184 0.147 Uiso 0.70(3) 1 calc R U P B 2
H60D H 0.6269 0.6412 0.0174 0.147 Uiso 0.70(3) 1 calc R U P B 2
C143 C 0.748(4) 0.653(2) 0.1669(19) 0.270(19) Uani 1 1 d D U . . .
H14J H 0.7288 0.6951 0.1507 0.324 Uiso 1 1 calc R U . . .
H14K H 0.7372 0.6568 0.2055 0.324 Uiso 1 1 calc R U . . .
C48 C -0.181(4) 0.797(2) 0.618(2) 0.28(3) Uani 1 1 d D U . . .
H48A H -0.2043 0.7565 0.6324 0.418 Uiso 1 1 calc R U . . .
H48B H -0.2371 0.8214 0.6025 0.418 Uiso 1 1 calc R U . . .
H48C H -0.1549 0.8222 0.6465 0.418 Uiso 1 1 calc R U . . .
C144 C 0.859(3) 0.640(5) 0.155(5) 0.60(9) Uani 1 1 d D U . . .
H14L H 0.8971 0.6746 0.1689 0.897 Uiso 1 1 calc R U . . .
H14M H 0.8712 0.6372 0.1170 0.897 Uiso 1 1 calc R U . . .
H14N H 0.8798 0.5994 0.1721 0.897 Uiso 1 1 calc R U . . .
C142 C 0.680(2) 0.603(2) 0.147(2) 0.230(16) Uani 1 1 d D U . . .
H14O H 0.7020 0.5920 0.1107 0.276 Uiso 1 1 calc R U . . .
H14P H 0.6897 0.5635 0.1691 0.276 Uiso 1 1 calc R U . . .
C35 C 0.281(3) 1.0634(12) 0.2677(16) 0.181(13) Uani 1 1 d D U . . .
H35A H 0.2738 1.0534 0.3059 0.217 Uiso 1 1 calc R U . . .
H35B H 0.2185 1.0521 0.2513 0.217 Uiso 1 1 calc R U . . .
C34 C 0.362(2) 1.0234(9) 0.2455(11) 0.138(8) Uani 1 1 d D U . . .
H34A H 0.4238 1.0443 0.2539 0.165 Uiso 1 1 calc R U . . .
H34B H 0.3562 1.0269 0.2067 0.165 Uiso 1 1 calc R U . . .
C43 C 0.415(2) 1.0512(13) 0.4325(10) 0.114(7) Uani 1 1 d . U . . .
H43A H 0.4683 1.0195 0.4232 0.137 Uiso 1 1 calc R U . . .
H43B H 0.4005 1.0768 0.4003 0.137 Uiso 1 1 calc R U . . .
C44 C 0.451(3) 1.0926(18) 0.4704(13) 0.176(13) Uani 1 1 d . U . . .
H44A H 0.5110 1.1125 0.4560 0.264 Uiso 1 1 calc R U . . .
H44B H 0.4666 1.0680 0.5025 0.264 Uiso 1 1 calc R U . . .
H44C H 0.4001 1.1258 0.4788 0.264 Uiso 1 1 calc R U . . .
C140 C 0.048(3) 0.520(3) 0.1021(18) 0.233(15) Uani 1 1 d D U . . .
H14G H -0.0129 0.5033 0.1188 0.350 Uiso 1 1 calc R U . . .
H14H H 0.0650 0.4960 0.0701 0.350 Uiso 1 1 calc R U . . .
H14I H 0.0366 0.5653 0.0928 0.350 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
Sn5 O7 2.037(7) . ?
Sn5 C49 2.111(15) . ?
Sn5 O7 2.131(8) 2_576 ?
Sn5 O8 2.179(9) . ?
Sn5 C45 2.183(15) . ?
Sn3 O1 2.048(9) . ?
Sn3 C33 2.097(18) . ?
Sn3 C29 2.121(17) . ?
Sn3 O5 2.158(9) . ?
Sn3 O3 2.199(9) . ?
Sn4 O7 1.999(8) . ?
Sn4 C41 2.118(17) . ?
Sn4 C37 2.128(14) . ?
Sn4 O6 2.178(10) . ?
Sn4 O8 2.219(9) . ?
Sn6 O9 2.058(10) . ?
Sn6 O11 2.143(10) . ?
Sn6 C117 2.147(15) . ?
Sn6 O10 2.148(10) . ?
Sn6 C113 2.150(14) . ?
Sn1 O1 2.080(8) . ?
Sn1 O3 2.117(10) . ?
Sn1 C17 2.120(14) . ?
Sn1 C13 2.137(16) . ?
Sn1 O2 2.140(10) . ?
Sn2 O1 2.024(9) . ?
Sn2 O4 2.106(11) . ?
Sn2 C21 2.11(3) . ?
Sn2 C25 2.122(18) . ?
Sn2 O2 2.165(10) . ?
Sn8 O9 2.035(10) . ?
Sn8 C129 2.083(19) . ?
Sn8 C133 2.124(15) . ?
Sn8 O13 2.144(10) . ?
Sn8 O11 2.193(9) . ?
Sn7 O9 2.043(9) . ?
Sn7 C125 2.13(2) . ?
Sn7 C121 2.136(16) . ?
Sn7 O12 2.142(13) . ?
Sn7 O10 2.188(12) . ?
Sn10 O15 2.029(11) . ?
Sn10 C149 2.04(2) . ?
Sn10 C145 2.090(17) . ?
Sn10 O15 2.151(15) 2_665 ?
Sn10 O16 2.223(16) . ?
Sn9 O15 1.990(15) . ?
Sn9 C141 2.03(3) . ?
Sn9 O14 2.160(11) . ?
Sn9 O16 2.195(12) . ?
Sn9 C137 2.21(3) . ?
O7 Sn5 2.131(8) 2_576 ?
O5 C55 1.238(16) . ?
C117 C118 1.48(2) . ?
C117 117A 0.9700 . ?
C117 117B 0.9699 . ?
C49 C50 1.518(19) . ?
C49 H49A 0.9699 . ?
C49 H49B 0.9700 . ?
O14 C155 1.27(2) . ?
O8 C56 1.432(16) . ?
O3 C54 1.423(17) . ?
O2 C53 1.411(18) . ?
O11 C154 1.405(17) . ?
C121 C122 1.40(2) . ?
C121 121A 0.9704 . ?
C121 121B 0.9698 . ?
C114 C115 1.50(2) . ?
C114 C113 1.53(2) . ?
C114 114A 0.9699 . ?
C114 114B 0.9701 . ?
O4 C55 1.278(17) . ?
C13 C14 1.47(3) . ?
C13 H13A 0.9701 . ?
C13 H13B 0.9700 . ?
C53 H53A 0.9599 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9599 . ?
C118 C119 1.53(2) . ?
C118 118A 0.9700 . ?
C118 118B 0.9701 . ?
C37 C38 1.491(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9703 . ?
O16 C156 1.35(2) . ?
C54 H54A 0.9598 . ?
C54 H54B 0.9602 . ?
C54 H54C 0.9599 . ?
C45 C46 1.517(10) . ?
C45 H45A 0.9699 . ?
C45 H45B 0.9701 . ?
C50 C51 1.46(2) . ?
C50 H50A 0.9699 . ?
C50 H50B 0.9700 . ?
C154 154A 0.9600 . ?
C154 154B 0.9597 . ?
C154 154C 0.9601 . ?
O15 Sn10 2.151(15) 2_665 ?
O10 C153 1.40(2) . ?
O13 C155 1.262(17) . ?
C39 C38 1.498(10) . ?
C39 C40 1.504(10) . ?
C39 H39A 0.9696 . ?
C39 H39B 0.9703 . ?
O12 C155 1.29(2) . ?
C122 C123 1.51(2) . ?
C122 122A 0.9700 . ?
C122 122B 0.9701 . ?
C33 C34 1.475(17) . ?
C33 H33A 0.9698 . ?
C33 H33B 0.9701 . ?
C21 C22 1.494(10) . ?
C21 H21A 0.9699 . ?
C21 H21B 0.9699 . ?
C29 C30 1.39(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9703 . ?
C25 C26 1.44(3) . ?
C25 H25A 0.9698 . ?
C25 H25B 0.9702 . ?
C26 C27 1.48(3) . ?
C26 H26A 0.9698 . ?
C26 H26B 0.9699 . ?
C17 C18 1.528(18) . ?
C17 H17A 0.9702 . ?
C17 H17B 0.9699 . ?
C119 C120 1.55(3) . ?
C119 119A 0.9700 . ?
C119 119B 0.9702 . ?
C55 O6 1.292(16) . ?
C115 C116 1.51(3) . ?
C115 115A 0.9699 . ?
C115 115B 0.9701 . ?
C113 113A 0.9700 . ?
C113 113B 0.9701 . ?
C145 C146 1.52(3) . ?
C145 145A 0.9701 . ?
C145 145B 0.9699 . ?
C56 H56A 0.9598 . ?
C56 H56B 0.9601 . ?
C56 H56C 0.9600 . ?
C14 C15 1.64(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9701 . ?
C137 C138 1.46(4) . ?
C137 137A 0.9700 . ?
C137 137B 0.9699 . ?
C41 C42 1.43(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C120 120A 0.9602 . ?
C120 120B 0.9598 . ?
C120 120C 0.9600 . ?
C30 C31 1.62(3) . ?
C30 H30A 0.9699 . ?
C30 H30B 0.9702 . ?
C18 C19 1.50(2) . ?
C18 H18A 0.9699 . ?
C18 H18B 0.9700 . ?
C123 C124 1.42(3) . ?
C123 123A 0.9702 . ?
C123 123B 0.9701 . ?
C153 153A 0.9601 . ?
C153 153B 0.9599 . ?
C153 153C 0.9599 . ?
C146 C147 1.48(4) . ?
C146 146A 0.9703 . ?
C146 146B 0.9698 . ?
C156 156A 0.9601 . ?
C156 156B 0.9599 . ?
C156 156C 0.9602 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C133 C134 1.54(2) . ?
C133 133A 0.9700 . ?
C133 133B 0.9701 . ?
C19 C20 1.54(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C134 C135 1.51(2) . ?
C134 134A 0.9702 . ?
C134 134B 0.9699 . ?
C135 C136 1.38(3) . ?
C135 135A 0.9701 . ?
C135 135B 0.9699 . ?
C116 116A 0.9600 . ?
C116 116B 0.9600 . ?
C116 116C 0.9601 . ?
C51 C52 1.53(3) . ?
C51 H51A 0.9699 . ?
C51 H51B 0.9700 . ?
B111 B112 1.66(3) . ?
B111 B110 1.70(3) . ?
B111 B107 1.74(3) . ?
B111 B106 1.77(3) . ?
B111 B102 1.80(3) . ?
B111 H111 1.1001 . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9599 . ?
C42 C43 1.52(3) . ?
C42 H42A 0.9699 . ?
C42 H42B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9601 . ?
C20 H20C 0.9599 . ?
C27 C28 1.51(3) . ?
C27 H27A 0.9699 . ?
C27 H27B 0.9700 . ?
B106 B102 1.70(3) . ?
B106 B110 1.72(3) . ?
B106 B104 1.73(3) . ?
B106 B105 1.76(3) . ?
B106 H106 1.1000 . ?
C129 C130 1.512(10) . ?
C129 129A 0.9698 . ?
C129 129B 0.9702 . ?
B104 C101 1.70(3) . ?
B104 B105 1.74(3) . ?
B104 B103 1.75(3) . ?
B104 B102 1.80(3) . ?
B104 H101 1.1000 . ?
C130 C131 1.502(10) . ?
C130 130A 0.9698 . ?
C130 130B 0.9700 . ?
C46 C47 1.497(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9699 . ?
B102 B103 1.72(3) . ?
B102 B107 1.80(3) . ?
B102 H102 1.0999 . ?
C101 B109 1.61(3) . ?
C101 B105 1.71(4) . ?
C101 B108 1.75(3) . ?
C101 B103 1.78(4) . ?
C101 H104 1.1000 . ?
C31 C32 1.45(4) . ?
C31 H31A 0.9701 . ?
C31 H31B 0.9699 . ?
C136 136A 0.9601 . ?
C136 136B 0.9601 . ?
C136 136C 0.9600 . ?
B109 B105 1.69(3) . ?
B109 B110 1.69(4) . ?
B109 B108 1.69(4) . ?
B109 B112 1.74(3) . ?
B109 H109 1.0999 . ?
B105 B110 1.72(3) . ?
B105 H105 1.1000 . ?
C127 C128 1.45(3) . ?
C127 C126 1.56(3) . ?
C127 127A 0.9701 . ?
C127 127B 0.9700 . ?
B12 B9 1.65(4) . ?
B12 B8 1.68(5) . ?
B12 B10 1.73(4) . ?
B12 B11 1.74(4) . ?
B12 B7 1.82(4) . ?
B12 H12 1.1000 . ?
B11 B7 1.52(5) . ?
B11 B2 1.66(4) . ?
B11 B10 1.71(4) . ?
B11 B6 1.72(4) . ?
B11 H11 1.0999 . ?
B107 B112 1.66(4) . ?
B107 B108 1.78(4) . ?
B107 B103 1.80(3) . ?
B107 H107 1.1001 . ?
C124 124A 0.9599 . ?
C124 124B 0.9601 . ?
C124 124C 0.9601 . ?
C131 C132 1.515(10) . ?
C131 131A 0.9697 . ?
C131 131B 0.9699 . ?
B110 B112 1.80(4) . ?
B110 H110 1.1000 . ?
C28 H28A 0.9598 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9602 . ?
C126 C125 1.47(3) . ?
C126 126A 0.9700 . ?
C126 126B 0.9702 . ?
C125 125A 0.9701 . ?
C125 125B 0.9700 . ?
B103 B108 1.84(4) . ?
B103 H103 1.1002 . ?
B7 B2 1.74(4) . ?
B7 B8 1.75(5) . ?
B7 B3 1.77(4) . ?
B7 H7 1.1000 . ?
C128 128A 0.9599 . ?
C128 128B 0.9602 . ?
C128 128C 0.9600 . ?
B112 B108 1.74(3) . ?
B112 H112 1.1000 . ?
C149 C60 1.501(10) . ?
C149 C60A 1.50(5) . ?
C149 H14C 0.9700 . ?
C149 H14D 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9599 . ?
C1 B3 1.63(4) . ?
C1 B4 1.63(4) . ?
C1 B5 1.69(4) . ?
C1 B2 1.73(4) . ?
C1 B6 1.76(4) . ?
C1 H1 1.0998 . ?
C132 132A 0.9599 . ?
C132 132B 0.9601 . ?
C132 132C 0.9601 . ?
B108 H108 1.1000 . ?
C141 C142 1.499(10) . ?
C141 H14E 0.9700 . ?
C141 H14F 0.9700 . ?
B9 B10 1.54(5) . ?
B9 B5 1.63(4) . ?
B9 B4 1.68(4) . ?
B9 B8 1.87(5) . ?
B9 H9 1.1000 . ?
B10 B6 1.68(4) . ?
B10 B5 1.68(4) . ?
B10 H10 1.1001 . ?
C148 C147 1.38(4) . ?
C148 148A 0.9601 . ?
C148 148B 0.9599 . ?
C148 148C 0.9600 . ?
B2 B6 1.50(4) . ?
B2 B3 1.74(5) . ?
B2 H2 1.1000 . ?
B2 H2 1.1000 . ?
C47 C48 1.491(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
B6 B5 1.55(4) . ?
B6 H6 1.1000 . ?
C147 147A 0.9706 . ?
C147 147B 0.9700 . ?
B5 B4 1.62(5) . ?
B5 H5 1.1000 . ?
C36 C35 1.505(18) . ?
C36 H36A 0.9602 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9601 . ?
C139 C138 1.46(4) . ?
C139 C140 1.515(19) . ?
C139 H13C 0.9700 . ?
C139 H13D 0.9700 . ?
C138 H13E 0.9700 . ?
C138 H13F 0.9700 . ?
B3 B8 1.79(4) . ?
B3 B4 1.96(5) . ?
B3 H3 1.1000 . ?
C15 C16 1.35(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C24 C23 1.507(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 C22 1.508(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B4 B8 1.97(4) . ?
B4 H4 1.1000 . ?
B8 H8 1.1000 . ?
C61 C60 1.500(10) . ?
C61 C62 1.501(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61A C62A 1.514(19) . ?
C61A C60A 1.519(19) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C143 C144 1.501(10) . ?
C143 C142 1.502(10) . ?
C143 H14J 0.9700 . ?
C143 H14K 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C144 H14L 0.9600 . ?
C144 H14M 0.9600 . ?
C144 H14N 0.9600 . ?
C142 H14O 0.9700 . ?
C142 H14P 0.9700 . ?
C35 C34 1.425(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C43 C44 1.39(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C140 H14G 0.9600 . ?
C140 H14H 0.9600 . ?
C140 H14I 0.9600 . ?

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
O7 Sn5 C49 115.2(5) . . ?
O7 Sn5 O7 72.9(3) . 2_576 ?
C49 Sn5 O7 97.9(5) . 2_576 ?
O7 Sn5 O8 71.8(3) . . ?
C49 Sn5 O8 97.5(5) . . ?
O7 Sn5 O8 144.8(3) 2_576 . ?
O7 Sn5 C45 112.8(5) . . ?
C49 Sn5 C45 132.0(6) . . ?
O7 Sn5 C45 98.2(5) 2_576 . ?
O8 Sn5 C45 94.6(5) . . ?
O1 Sn3 C33 113.0(5) . . ?
O1 Sn3 C29 108.0(6) . . ?
C33 Sn3 C29 138.4(7) . . ?
O1 Sn3 O5 88.5(3) . . ?
C33 Sn3 O5 93.5(6) . . ?
C29 Sn3 O5 94.1(6) . . ?
O1 Sn3 O3 72.1(3) . . ?
C33 Sn3 O3 94.4(5) . . ?
C29 Sn3 O3 91.7(6) . . ?
O5 Sn3 O3 160.6(3) . . ?
O7 Sn4 C41 110.9(6) . . ?
O7 Sn4 C37 116.3(5) . . ?
C41 Sn4 C37 132.8(6) . . ?
O7 Sn4 O6 77.6(3) . . ?
C41 Sn4 O6 95.3(7) . . ?
C37 Sn4 O6 97.0(5) . . ?
O7 Sn4 O8 71.7(3) . . ?
C41 Sn4 O8 96.1(6) . . ?
C37 Sn4 O8 95.9(5) . . ?
O6 Sn4 O8 149.3(3) . . ?
O9 Sn6 O11 72.2(4) . . ?
O9 Sn6 C117 118.0(5) . . ?
O11 Sn6 C117 98.0(6) . . ?
O9 Sn6 O10 72.4(4) . . ?
O11 Sn6 O10 144.5(4) . . ?
C117 Sn6 O10 97.6(5) . . ?
O9 Sn6 C113 114.8(5) . . ?
O11 Sn6 C113 96.7(5) . . ?
C117 Sn6 C113 127.2(6) . . ?
O10 Sn6 C113 98.8(5) . . ?
O1 Sn1 O3 73.2(3) . . ?
O1 Sn1 C17 112.9(5) . . ?
O3 Sn1 C17 95.7(5) . . ?
O1 Sn1 C13 115.5(5) . . ?
O3 Sn1 C13 97.1(6) . . ?
C17 Sn1 C13 131.7(6) . . ?
O1 Sn1 O2 71.8(4) . . ?
O3 Sn1 O2 144.9(4) . . ?
C17 Sn1 O2 99.8(5) . . ?
C13 Sn1 O2 95.7(6) . . ?
O1 Sn2 O4 88.8(4) . . ?
O1 Sn2 C21 117.0(9) . . ?
O4 Sn2 C21 102.2(9) . . ?
O1 Sn2 C25 116.2(6) . . ?
O4 Sn2 C25 89.5(6) . . ?
C21 Sn2 C25 125.6(10) . . ?
O1 Sn2 O2 72.4(3) . . ?
O4 Sn2 O2 160.6(4) . . ?
C21 Sn2 O2 90.8(8) . . ?
C25 Sn2 O2 94.6(6) . . ?
O9 Sn8 C129 110.3(6) . . ?
O9 Sn8 C133 111.2(6) . . ?
C129 Sn8 C133 138.5(7) . . ?
O9 Sn8 O13 86.9(4) . . ?
C129 Sn8 O13 94.3(7) . . ?
C133 Sn8 O13 88.7(5) . . ?
O9 Sn8 O11 71.5(4) . . ?
C129 Sn8 O11 96.2(6) . . ?
C133 Sn8 O11 96.0(5) . . ?
O13 Sn8 O11 158.2(4) . . ?
O9 Sn7 C125 110.9(6) . . ?
O9 Sn7 C121 113.6(6) . . ?
C125 Sn7 C121 135.4(8) . . ?
O9 Sn7 O12 89.0(4) . . ?
C125 Sn7 O12 96.2(8) . . ?
C121 Sn7 O12 87.7(6) . . ?
O9 Sn7 O10 71.8(4) . . ?
C125 Sn7 O10 94.8(8) . . ?
C121 Sn7 O10 95.9(6) . . ?
O12 Sn7 O10 160.3(4) . . ?
O15 Sn10 C149 118.0(9) . . ?
O15 Sn10 C145 116.2(7) . . ?
C149 Sn10 C145 125.6(9) . . ?
O15 Sn10 O15 73.0(6) . 2_665 ?
C149 Sn10 O15 100.5(8) . 2_665 ?
C145 Sn10 O15 99.4(9) . 2_665 ?
O15 Sn10 O16 71.1(5) . . ?
C149 Sn10 O16 96.7(9) . . ?
C145 Sn10 O16 95.7(9) . . ?
O15 Sn10 O16 144.1(4) 2_665 . ?
O15 Sn9 C141 118.0(10) . . ?
O15 Sn9 O14 78.6(5) . . ?
C141 Sn9 O14 99.3(9) . . ?
O15 Sn9 O16 72.4(5) . . ?
C141 Sn9 O16 92.9(8) . . ?
O14 Sn9 O16 150.9(5) . . ?
O15 Sn9 C137 108.4(10) . . ?
C141 Sn9 C137 132.9(12) . . ?
O14 Sn9 C137 97.0(8) . . ?
O16 Sn9 C137 93.7(8) . . ?
Sn2 O1 Sn3 137.3(4) . . ?
Sn2 O1 Sn1 111.6(4) . . ?
Sn3 O1 Sn1 110.6(4) . . ?
Sn4 O7 Sn5 115.0(4) . . ?
Sn4 O7 Sn5 137.9(4) . 2_576 ?
Sn5 O7 Sn5 107.1(3) . 2_576 ?
C55 O5 Sn3 137.0(8) . . ?
Sn8 O9 Sn7 136.0(5) . . ?
Sn8 O9 Sn6 112.2(4) . . ?
Sn7 O9 Sn6 111.8(5) . . ?
C118 C117 Sn6 115.8(10) . . ?
C118 C117 117A 108.7 . . ?
Sn6 C117 117A 108.7 . . ?
C118 C117 117B 108.1 . . ?
Sn6 C117 117B 107.7 . . ?
117A C117 117B 107.5 . . ?
C50 C49 Sn5 119.0(10) . . ?
C50 C49 H49A 106.5 . . ?
Sn5 C49 H49A 107.0 . . ?
C50 C49 H49B 108.3 . . ?
Sn5 C49 H49B 108.5 . . ?
H49A C49 H49B 107.0 . . ?
C155 O14 Sn9 119.4(11) . . ?
C56 O8 Sn5 128.1(10) . . ?
C56 O8 Sn4 128.0(10) . . ?
Sn5 O8 Sn4 101.4(3) . . ?
C54 O3 Sn1 128.5(9) . . ?
C54 O3 Sn3 127.8(9) . . ?
Sn1 O3 Sn3 103.6(4) . . ?
C53 O2 Sn1 128.2(10) . . ?
C53 O2 Sn2 127.3(10) . . ?
Sn1 O2 Sn2 104.1(4) . . ?
C154 O11 Sn6 126.4(10) . . ?
C154 O11 Sn8 130.4(10) . . ?
Sn6 O11 Sn8 103.1(4) . . ?
C122 C121 Sn7 125.1(13) . . ?
C122 C121 121A 106.1 . . ?
Sn7 C121 121A 105.3 . . ?
C122 C121 121B 105.0 . . ?
Sn7 C121 121B 107.5 . . ?
121A C121 121B 106.5 . . ?
C115 C114 C113 111.8(14) . . ?
C115 C114 114A 109.6 . . ?
C113 C114 114A 109.1 . . ?
C115 C114 114B 109.3 . . ?
C113 C114 114B 109.1 . . ?
114A C114 114B 108.0 . . ?
C55 O4 Sn2 137.4(10) . . ?
C14 C13 Sn1 117.3(16) . . ?
C14 C13 H13A 106.8 . . ?
Sn1 C13 H13A 108.6 . . ?
C14 C13 H13B 107.4 . . ?
Sn1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.6 . . ?
O2 C53 H53A 109.6 . . ?
O2 C53 H53B 108.5 . . ?
H53A C53 H53B 109.5 . . ?
O2 C53 H53C 110.3 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C117 C118 C119 112.4(15) . . ?
C117 C118 118A 109.3 . . ?
C119 C118 118A 109.4 . . ?
C117 C118 118B 109.9 . . ?
C119 C118 118B 107.5 . . ?
118A C118 118B 108.1 . . ?
C38 C37 Sn4 116.1(10) . . ?
C38 C37 H37A 108.5 . . ?
Sn4 C37 H37A 109.2 . . ?
C38 C37 H37B 107.7 . . ?
Sn4 C37 H37B 107.6 . . ?
H37A C37 H37B 107.4 . . ?
C156 O16 Sn9 135.7(17) . . ?
C156 O16 Sn10 122.4(15) . . ?
Sn9 O16 Sn10 100.8(5) . . ?
O3 C54 H54A 108.7 . . ?
O3 C54 H54B 110.0 . . ?
H54A C54 H54B 109.5 . . ?
O3 C54 H54C 109.7 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C45 Sn5 111.5(11) . . ?
C46 C45 H45A 109.5 . . ?
Sn5 C45 H45A 108.5 . . ?
C46 C45 H45B 109.7 . . ?
Sn5 C45 H45B 109.3 . . ?
H45A C45 H45B 108.3 . . ?
C51 C50 C49 113.5(14) . . ?
C51 C50 H50A 108.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 110.1 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.4 . . ?
O11 C154 154A 108.7 . . ?
O11 C154 154B 111.0 . . ?
154A C154 154B 109.5 . . ?
O11 C154 154C 108.7 . . ?
154A C154 154C 109.5 . . ?
154B C154 154C 109.5 . . ?
Sn9 O15 Sn10 115.7(7) . . ?
Sn9 O15 Sn10 137.3(6) . 2_665 ?
Sn10 O15 Sn10 107.0(6) . 2_665 ?
C153 O10 Sn6 128.9(12) . . ?
C153 O10 Sn7 126.6(12) . . ?
Sn6 O10 Sn7 103.1(5) . . ?
C155 O13 Sn8 130.4(11) . . ?
C38 C39 C40 116.6(17) . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39A 105.7 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 107.3 . . ?
C155 O12 Sn7 133.5(10) . . ?
C121 C122 C123 119.0(18) . . ?
C121 C122 122A 106.6 . . ?
C123 C122 122A 107.5 . . ?
C121 C122 122B 107.4 . . ?
C123 C122 122B 108.6 . . ?
122A C122 122B 107.2 . . ?
C34 C33 Sn3 117.2(17) . . ?
C34 C33 H33A 110.9 . . ?
Sn3 C33 H33A 110.8 . . ?
C34 C33 H33B 98.2 . . ?
Sn3 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C22 C21 Sn2 121(2) . . ?
C22 C21 H21A 123.7 . . ?
Sn2 C21 H21A 108.4 . . ?
C22 C21 H21B 92.0 . . ?
Sn2 C21 H21B 99.0 . . ?
H21A C21 H21B 105.0 . . ?
C30 C29 Sn3 121.5(16) . . ?
C30 C29 H29A 105.6 . . ?
Sn3 C29 H29A 105.8 . . ?
C30 C29 H29B 108.9 . . ?
Sn3 C29 H29B 107.5 . . ?
H29A C29 H29B 106.6 . . ?
C26 C25 Sn2 118.0(12) . . ?
C26 C25 H25A 108.6 . . ?
Sn2 C25 H25A 108.8 . . ?
C26 C25 H25B 106.4 . . ?
Sn2 C25 H25B 107.5 . . ?
H25A C25 H25B 107.1 . . ?
C25 C26 C27 116.8(16) . . ?
C25 C26 H26A 106.9 . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 107.5 . . ?
H26A C26 H26B 107.5 . . ?
C18 C17 Sn1 118.6(10) . . ?
C18 C17 H17A 107.8 . . ?
Sn1 C17 H17A 107.6 . . ?
C18 C17 H17B 107.5 . . ?
Sn1 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C118 C119 C120 113.4(18) . . ?
C118 C119 119A 109.4 . . ?
C120 C119 119A 111.0 . . ?
C118 C119 119B 107.5 . . ?
C120 C119 119B 107.2 . . ?
119A C119 119B 108.1 . . ?
O5 C55 O4 124.7(12) . . ?
O5 C55 O6 120.6(13) . . ?
O4 C55 O6 114.6(13) . . ?
C114 C115 C116 113.0(16) . . ?
C114 C115 115A 109.3 . . ?
C116 C115 115A 110.6 . . ?
C114 C115 115B 109.0 . . ?
C116 C115 115B 106.9 . . ?
115A C115 115B 107.8 . . ?
C114 C113 Sn6 115.7(10) . . ?
C114 C113 113A 108.2 . . ?
Sn6 C113 113A 108.3 . . ?
C114 C113 113B 108.2 . . ?
Sn6 C113 113B 108.7 . . ?
113A C113 113B 107.5 . . ?
C146 C145 Sn10 113.7(14) . . ?
C146 C145 145A 111.3 . . ?
Sn10 C145 145A 107.0 . . ?
C146 C145 145B 109.5 . . ?
Sn10 C145 145B 108.0 . . ?
145A C145 145B 107.1 . . ?
C55 O6 Sn4 123.7(9) . . ?
O8 C56 H56A 109.1 . . ?
O8 C56 H56B 109.8 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C13 C14 C15 117(3) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 103.8 . . ?
H14A C14 H14B 108.5 . . ?
C138 C137 Sn9 121(2) . . ?
C138 C137 137A 107.4 . . ?
Sn9 C137 137A 107.3 . . ?
C138 C137 137B 106.6 . . ?
Sn9 C137 137B 106.5 . . ?
137A C137 137B 106.9 . . ?
C42 C41 Sn4 117.5(13) . . ?
C42 C41 H41A 106.6 . . ?
Sn4 C41 H41A 107.0 . . ?
C42 C41 H41B 109.9 . . ?
Sn4 C41 H41B 108.4 . . ?
H41A C41 H41B 106.8 . . ?
C119 C120 120A 111.1 . . ?
C119 C120 120B 106.3 . . ?
120A C120 120B 109.5 . . ?
C119 C120 120C 111.0 . . ?
120A C120 120C 109.5 . . ?
120B C120 120C 109.5 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 108.0 . . ?
C29 C30 H30B 105.5 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 106.7 . . ?
C19 C18 C17 113.4(14) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C124 C123 C122 118(2) . . ?
C124 C123 123A 105.1 . . ?
C122 C123 123A 108.4 . . ?
C124 C123 123B 110.3 . . ?
C122 C123 123B 107.3 . . ?
123A C123 123B 107.0 . . ?
O10 C153 153A 110.7 . . ?
O10 C153 153B 109.2 . . ?
153A C153 153B 109.5 . . ?
O10 C153 153C 108.6 . . ?
153A C153 153C 109.5 . . ?
153B C153 153C 109.5 . . ?
C147 C146 C145 111(2) . . ?
C147 C146 146A 112.7 . . ?
C145 C146 146A 110.4 . . ?
C147 C146 146B 107.4 . . ?
C145 C146 146B 108.2 . . ?
146A C146 146B 106.5 . . ?
O16 C156 156A 109.1 . . ?
O16 C156 156B 108.6 . . ?
156A C156 156B 109.5 . . ?
O16 C156 156C 110.7 . . ?
156A C156 156C 109.4 . . ?
156B C156 156C 109.5 . . ?
C37 C38 C39 114.0(13) . . ?
C37 C38 H38A 108.2 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.6 . . ?
O13 C155 O14 120.1(16) . . ?
O13 C155 O12 122.1(16) . . ?
O14 C155 O12 117.6(13) . . ?
C134 C133 Sn8 118.4(11) . . ?
C134 C133 133A 108.0 . . ?
Sn8 C133 133A 108.3 . . ?
C134 C133 133B 107.1 . . ?
Sn8 C133 133B 107.4 . . ?
133A C133 133B 107.2 . . ?
C18 C19 C20 112.6(16) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C135 C134 C133 114.5(14) . . ?
C135 C134 134A 107.1 . . ?
C133 C134 134A 109.4 . . ?
C135 C134 134B 109.4 . . ?
C133 C134 134B 108.3 . . ?
134A C134 134B 107.9 . . ?
C136 C135 C134 115.1(19) . . ?
C136 C135 135A 110.2 . . ?
C134 C135 135A 110.3 . . ?
C136 C135 135B 106.8 . . ?
C134 C135 135B 106.5 . . ?
135A C135 135B 107.6 . . ?
C115 C116 116A 107.0 . . ?
C115 C116 116B 110.0 . . ?
116A C116 116B 109.5 . . ?
C115 C116 116C 111.4 . . ?
116A C116 116C 109.5 . . ?
116B C116 116C 109.5 . . ?
C50 C51 C52 112.0(17) . . ?
C50 C51 H51A 110.4 . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.5 . . ?
B112 B111 B110 64.5(15) . . ?
B112 B111 B107 58.2(15) . . ?
B110 B111 B107 109.5(18) . . ?
B112 B111 B106 109.8(16) . . ?
B110 B111 B106 59.2(13) . . ?
B107 B111 B106 106.8(15) . . ?
B112 B111 B102 107.3(17) . . ?
B110 B111 B102 105.6(15) . . ?
B107 B111 B102 61.0(13) . . ?
B106 B111 B102 56.8(12) . . ?
B112 B111 H111 119.6 . . ?
B110 B111 H111 120.1 . . ?
B107 B111 H111 122.0 . . ?
B106 B111 H111 123.1 . . ?
B102 B111 H111 124.5 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 108.4 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 110.9 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C42 C43 116.0(19) . . ?
C41 C42 H42A 110.2 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 106.9 . . ?
C43 C42 H42B 107.3 . . ?
H42A C42 H42B 107.0 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.1 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 C28 115.0(19) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.0 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.7 . . ?
B102 B106 B110 109.5(18) . . ?
B102 B106 B104 63.1(13) . . ?
B110 B106 B104 107.3(17) . . ?
B102 B106 B105 110.9(18) . . ?
B110 B106 B105 59.1(13) . . ?
B104 B106 B105 59.6(14) . . ?
B102 B106 B111 62.5(13) . . ?
B110 B106 B111 58.4(13) . . ?
B104 B106 B111 111.0(17) . . ?
B105 B106 B111 107.2(17) . . ?
B102 B106 H106 119.0 . . ?
B110 B106 H106 122.6 . . ?
B104 B106 H106 120.5 . . ?
B105 B106 H106 121.5 . . ?
B111 B106 H106 121.4 . . ?
C130 C129 Sn8 113.1(13) . . ?
C130 C129 129A 109.3 . . ?
Sn8 C129 129A 109.9 . . ?
C130 C129 129B 108.1 . . ?
Sn8 C129 129B 108.7 . . ?
129A C129 129B 107.6 . . ?
C101 B104 B106 106.6(16) . . ?
C101 B104 B105 59.8(14) . . ?
B106 B104 B105 61.1(13) . . ?
C101 B104 B103 62.2(14) . . ?
B106 B104 B103 105.5(15) . . ?
B105 B104 B103 110.6(17) . . ?
C101 B104 B102 106.6(15) . . ?
B106 B104 B102 57.6(12) . . ?
B105 B104 B102 107.8(15) . . ?
B103 B104 B102 58.2(13) . . ?
C101 B104 H101 121.3 . . ?
B106 B104 H101 124.0 . . ?
B105 B104 H101 120.0 . . ?
B103 B104 H101 121.0 . . ?
B102 B104 H101 124.1 . . ?
C131 C130 C129 117.1(17) . . ?
C131 C130 130A 105.4 . . ?
C129 C130 130A 109.8 . . ?
C131 C130 130B 107.5 . . ?
C129 C130 130B 108.7 . . ?
130A C130 130B 107.9 . . ?
C47 C46 C45 114(2) . . ?
C47 C46 H46A 107.9 . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46B 105.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.7 . . ?
B106 B102 B103 108.0(18) . . ?
B106 B102 B104 59.3(12) . . ?
B103 B102 B104 59.5(13) . . ?
B106 B102 B107 107.3(18) . . ?
B103 B102 B107 61.5(13) . . ?
B104 B102 B107 107.5(17) . . ?
B106 B102 B111 60.7(12) . . ?
B103 B102 B111 107.4(18) . . ?
B104 B102 B111 106.7(16) . . ?
B107 B102 B111 57.8(13) . . ?
B106 B102 H102 121.2 . . ?
B103 B102 H102 121.3 . . ?
B104 B102 H102 122.0 . . ?
B107 B102 H102 122.8 . . ?
B111 B102 H102 123.1 . . ?
B109 C101 B104 108.8(18) . . ?
B109 C101 B105 60.9(15) . . ?
B104 C101 B105 61.1(14) . . ?
B109 C101 B108 60.4(15) . . ?
B104 C101 B108 112.5(17) . . ?
B105 C101 B108 112.4(17) . . ?
B109 C101 B103 108.4(17) . . ?
B104 C101 B103 60.2(13) . . ?
B105 C101 B103 110.0(17) . . ?
B108 C101 B103 62.6(14) . . ?
B109 C101 H104 122.2 . . ?
B104 C101 H104 120.4 . . ?
B105 C101 H104 119.6 . . ?
B108 C101 H104 118.2 . . ?
B103 C101 H104 121.0 . . ?
C32 C31 C30 112(3) . . ?
C32 C31 H31A 112.0 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 106.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.2 . . ?
C135 C136 136A 110.6 . . ?
C135 C136 136B 109.8 . . ?
136A C136 136B 109.5 . . ?
C135 C136 136C 108.0 . . ?
136A C136 136C 109.5 . . ?
136B C136 136C 109.5 . . ?
C101 B109 B105 62.5(15) . . ?
C101 B109 B110 111(2) . . ?
B105 B109 B110 61.0(14) . . ?
C101 B109 B108 63.8(15) . . ?
B105 B109 B108 117(2) . . ?
B110 B109 B108 114(2) . . ?
C101 B109 B112 112(2) . . ?
B105 B109 B112 114(2) . . ?
B110 B109 B112 63.1(15) . . ?
B108 B109 B112 60.7(15) . . ?
C101 B109 H109 120.5 . . ?
B105 B109 H109 115.9 . . ?
B110 B109 H109 117.2 . . ?
B108 B109 H109 119.0 . . ?
B112 B109 H109 119.8 . . ?
B109 B105 C101 56.6(14) . . ?
B109 B105 B110 59.7(14) . . ?
C101 B105 B110 105.5(18) . . ?
B109 B105 B104 103.8(19) . . ?
C101 B105 B104 59.1(14) . . ?
B110 B105 B104 107.2(17) . . ?
B109 B105 B106 104.0(17) . . ?
C101 B105 B106 104.6(18) . . ?
B110 B105 B106 59.2(13) . . ?
B104 B105 B106 59.3(13) . . ?
B109 B105 H105 125.7 . . ?
C101 B105 H105 125.8 . . ?
B110 B105 H105 120.7 . . ?
B104 B105 H105 122.9 . . ?
B106 B105 H105 122.2 . . ?
C128 C127 C126 111(2) . . ?
C128 C127 127A 108.5 . . ?
C126 C127 127A 108.8 . . ?
C128 C127 127B 109.8 . . ?
C126 C127 127B 110.5 . . ?
127A C127 127B 108.3 . . ?
B9 B12 B8 68(2) . . ?
B9 B12 B10 54.3(18) . . ?
B8 B12 B10 110(2) . . ?
B9 B12 B11 100(2) . . ?
B8 B12 B11 101(2) . . ?
B10 B12 B11 59.0(18) . . ?
B9 B12 B7 107(2) . . ?
B8 B12 B7 59.7(19) . . ?
B10 B12 B7 100(2) . . ?
B11 B12 B7 50.5(17) . . ?
B9 B12 H12 123.8 . . ?
B8 B12 H12 118.1 . . ?
B10 B12 H12 126.0 . . ?
B11 B12 H12 128.4 . . ?
B7 B12 H12 124.3 . . ?
B7 B11 B2 66(2) . . ?
B7 B11 B10 115(3) . . ?
B2 B11 B10 105(2) . . ?
B7 B11 B6 108(3) . . ?
B2 B11 B6 52.7(17) . . ?
B10 B11 B6 58.8(18) . . ?
B7 B11 B12 68(2) . . ?
B2 B11 B12 115(3) . . ?
B10 B11 B12 60.1(18) . . ?
B6 B11 B12 107(2) . . ?
B7 B11 H11 118.0 . . ?
B2 B11 H11 120.9 . . ?
B10 B11 H11 119.7 . . ?
B6 B11 H11 123.4 . . ?
B12 B11 H11 119.6 . . ?
B112 B107 B111 58.6(15) . . ?
B112 B107 B108 60.5(15) . . ?
B111 B107 B108 107.3(19) . . ?
B112 B107 B102 107.8(19) . . ?
B111 B107 B102 61.2(13) . . ?
B108 B107 B102 107.3(17) . . ?
B112 B107 B103 108.9(19) . . ?
B111 B107 B103 106.7(17) . . ?
B108 B107 B103 61.6(14) . . ?
B102 B107 B103 57.2(13) . . ?
B112 B107 H107 121.3 . . ?
B111 B107 H107 122.1 . . ?
B108 B107 H107 121.4 . . ?
B102 B107 H107 122.5 . . ?
B103 B107 H107 122.4 . . ?
C123 C124 124A 110.4 . . ?
C123 C124 124B 111.0 . . ?
124A C124 124B 109.5 . . ?
C123 C124 124C 107.0 . . ?
124A C124 124C 109.5 . . ?
124B C124 124C 109.4 . . ?
C130 C131 C132 109.8(19) . . ?
C130 C131 131A 109.0 . . ?
C132 C131 131A 112.1 . . ?
C130 C131 131B 107.0 . . ?
C132 C131 131B 110.0 . . ?
131A C131 131B 108.8 . . ?
B109 B110 B111 105(2) . . ?
B109 B110 B105 59.3(14) . . ?
B111 B110 B105 112.6(19) . . ?
B109 B110 B106 105.6(18) . . ?
B111 B110 B106 62.4(13) . . ?
B105 B110 B106 61.7(13) . . ?
B109 B110 B112 59.7(15) . . ?
B111 B110 B112 56.7(14) . . ?
B105 B110 B112 109.4(19) . . ?
B106 B110 B112 106.3(18) . . ?
B109 B110 H110 123.4 . . ?
B111 B110 H110 121.4 . . ?
B105 B110 H110 119.0 . . ?
B106 B110 H110 122.7 . . ?
B112 B110 H110 122.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C125 C126 C127 111(2) . . ?
C125 C126 126A 110.9 . . ?
C127 C126 126A 109.9 . . ?
C125 C126 126B 108.7 . . ?
C127 C126 126B 108.3 . . ?
126A C126 126B 107.9 . . ?
C126 C125 Sn7 115.6(16) . . ?
C126 C125 125A 107.5 . . ?
Sn7 C125 125A 108.0 . . ?
C126 C125 125B 109.9 . . ?
Sn7 C125 125B 108.1 . . ?
125A C125 125B 107.3 . . ?
B102 B103 B104 62.3(13) . . ?
B102 B103 C101 106.3(18) . . ?
B104 B103 C101 57.6(13) . . ?
B102 B103 B107 61.4(13) . . ?
B104 B103 B107 109.5(18) . . ?
C101 B103 B107 104.0(18) . . ?
B102 B103 B108 108.2(18) . . ?
B104 B103 B108 106.3(19) . . ?
C101 B103 B108 57.9(14) . . ?
B107 B103 B108 58.7(14) . . ?
B102 B103 H103 120.7 . . ?
B104 B103 H103 121.2 . . ?
C101 B103 H103 125.0 . . ?
B107 B103 H103 122.3 . . ?
B108 B103 H103 122.8 . . ?
B11 B7 B2 61(2) . . ?
B11 B7 B8 107(3) . . ?
B2 B7 B8 107(2) . . ?
B11 B7 B3 109(2) . . ?
B2 B7 B3 59.4(18) . . ?
B8 B7 B3 61.0(18) . . ?
B11 B7 B12 62(2) . . ?
B2 B7 B12 108(2) . . ?
B8 B7 B12 56.0(18) . . ?
B3 B7 B12 106(2) . . ?
B11 B7 H7 120.0 . . ?
B2 B7 H7 121.9 . . ?
B8 B7 H7 123.2 . . ?
B3 B7 H7 121.6 . . ?
B12 B7 H7 123.3 . . ?
C127 C128 128A 109.0 . . ?
C127 C128 128B 109.4 . . ?
128A C128 128B 109.5 . . ?
C127 C128 128C 110.0 . . ?
128A C128 128C 109.5 . . ?
128B C128 128C 109.5 . . ?
B107 B112 B111 63.2(16) . . ?
B107 B112 B108 63.3(16) . . ?
B111 B112 B108 113.1(19) . . ?
B107 B112 B109 107.2(18) . . ?
B111 B112 B109 105.0(17) . . ?
B108 B112 B109 58.4(15) . . ?
B107 B112 B110 109.0(18) . . ?
B111 B112 B110 58.8(14) . . ?
B108 B112 B110 107.1(17) . . ?
B109 B112 B110 57.2(14) . . ?
B107 B112 H112 117.8 . . ?
B111 B112 H112 121.4 . . ?
B108 B112 H112 117.5 . . ?
B109 B112 H112 125.6 . . ?
B110 B112 H112 125.6 . . ?
C60 C149 Sn10 137(3) . . ?
C60A C149 Sn10 105.7(16) . . ?
C60 C149 H14C 102.8 . . ?
Sn10 C149 H14C 102.8 . . ?
C60 C149 H14D 102.8 . . ?
Sn10 C149 H14D 102.8 . . ?
H14C C149 H14D 105.0 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 108.8 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
B3 C1 B4 73.9(19) . . ?
B3 C1 B5 113(2) . . ?
B4 C1 B5 58.2(18) . . ?
B3 C1 B2 62.3(18) . . ?
B4 C1 B2 116(2) . . ?
B5 C1 B2 98(2) . . ?
B3 C1 B6 103(2) . . ?
B4 C1 B6 102(2) . . ?
B5 C1 B6 53.2(17) . . ?
B2 C1 B6 51.0(16) . . ?
B3 C1 H1 114.8 . . ?
B4 C1 H1 118.8 . . ?
B5 C1 H1 128.0 . . ?
B2 C1 H1 121.2 . . ?
B6 C1 H1 129.9 . . ?
C131 C132 132A 110.5 . . ?
C131 C132 132B 106.3 . . ?
132A C132 132B 109.5 . . ?
C131 C132 132C 111.6 . . ?
132A C132 132C 109.5 . . ?
132B C132 132C 109.5 . . ?
B109 B108 B112 61.0(15) . . ?
B109 B108 C101 55.8(14) . . ?
B112 B108 C101 105.4(19) . . ?
B109 B108 B107 103.7(19) . . ?
B112 B108 B107 56.2(15) . . ?
C101 B108 B107 106.1(18) . . ?
B109 B108 B103 102.4(18) . . ?
B112 B108 B103 104.0(18) . . ?
C101 B108 B103 59.5(13) . . ?
B107 B108 B103 59.7(14) . . ?
B109 B108 H108 124.9 . . ?
B112 B108 H108 123.4 . . ?
C101 B108 H108 123.2 . . ?
B107 B108 H108 123.7 . . ?
B103 B108 H108 123.9 . . ?
C142 C141 Sn9 123(3) . . ?
C142 C141 H14E 106.5 . . ?
Sn9 C141 H14E 106.5 . . ?
C142 C141 H14F 106.5 . . ?
Sn9 C141 H14F 106.5 . . ?
H14E C141 H14F 106.5 . . ?
B10 B9 B5 64(2) . . ?
B10 B9 B12 65(2) . . ?
B5 B9 B12 116(3) . . ?
B10 B9 B4 114(3) . . ?
B5 B9 B4 58.4(19) . . ?
B12 B9 B4 117(3) . . ?
B10 B9 B8 109(3) . . ?
B5 B9 B8 109(2) . . ?
B12 B9 B8 56.5(18) . . ?
B4 B9 B8 67.1(19) . . ?
B10 B9 H9 118.0 . . ?
B5 B9 H9 120.0 . . ?
B12 B9 H9 116.8 . . ?
B4 B9 H9 115.9 . . ?
B8 B9 H9 122.5 . . ?
B9 B10 B6 104(3) . . ?
B9 B10 B5 61(2) . . ?
B6 B10 B5 54.8(18) . . ?
B9 B10 B11 107(3) . . ?
B6 B10 B11 60.9(18) . . ?
B5 B10 B11 105(3) . . ?
B9 B10 B12 60(2) . . ?
B6 B10 B12 109(3) . . ?
B5 B10 B12 110(3) . . ?
B11 B10 B12 60.9(18) . . ?
B9 B10 H10 117.9 . . ?
B6 B10 H10 128.7 . . ?
B5 B10 H10 122.4 . . ?
B11 B10 H10 125.7 . . ?
B12 B10 H10 116.9 . . ?
C147 C148 148A 107.2 . . ?
C147 C148 148B 114.0 . . ?
148A C148 148B 109.5 . . ?
C147 C148 148C 107.2 . . ?
148A C148 148C 109.5 . . ?
148B C148 148C 109.5 . . ?
B6 B2 B11 65(2) . . ?
B6 B2 C1 65.5(19) . . ?
B11 B2 C1 113(2) . . ?
B6 B2 B7 108(3) . . ?
B11 B2 B7 53.1(18) . . ?
C1 B2 B7 107(2) . . ?
B6 B2 B3 109(3) . . ?
B11 B2 B3 105(2) . . ?
C1 B2 B3 56.0(17) . . ?
B7 B2 B3 61.3(19) . . ?
B6 B2 H2 117.3 . . ?
B11 B2 H2 121.7 . . ?
C1 B2 H2 119.5 . . ?
B7 B2 H2 124.7 . . ?
B3 B2 H2 124.0 . . ?
B6 B2 H2 117.9 . . ?
B11 B2 H2 121.9 . . ?
C1 B2 H2 119.6 . . ?
B7 B2 H2 124.3 . . ?
B3 B2 H2 123.5 . . ?
H2 B2 H2 0.6 . . ?
C48 C47 C46 112(3) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
B2 B6 B5 116(3) . . ?
B2 B6 B10 114(3) . . ?
B5 B6 B10 63(2) . . ?
B2 B6 B11 62(2) . . ?
B5 B6 B11 111(3) . . ?
B10 B6 B11 60.3(18) . . ?
B2 B6 C1 64(2) . . ?
B5 B6 C1 61.2(19) . . ?
B10 B6 C1 111(2) . . ?
B11 B6 C1 110(2) . . ?
B2 B6 H6 116.0 . . ?
B5 B6 H6 118.0 . . ?
B10 B6 H6 119.2 . . ?
B11 B6 H6 121.5 . . ?
C1 B6 H6 120.6 . . ?
C148 C147 C146 115(3) . . ?
C148 C147 147A 108.0 . . ?
C146 C147 147A 114.2 . . ?
C148 C147 147B 105.0 . . ?
C146 C147 147B 106.8 . . ?
147A C147 147B 106.9 . . ?
B6 B5 B4 113(3) . . ?
B6 B5 B9 106(2) . . ?
B4 B5 B9 62(2) . . ?
B6 B5 B10 63(2) . . ?
B4 B5 B10 111(3) . . ?
B9 B5 B10 55.5(18) . . ?
B6 B5 C1 66(2) . . ?
B4 B5 C1 59.0(18) . . ?
B9 B5 C1 107(2) . . ?
B10 B5 C1 114(2) . . ?
B6 B5 H5 118.7 . . ?
B4 B5 H5 119.2 . . ?
B9 B5 H5 125.5 . . ?
B10 B5 H5 120.0 . . ?
C1 B5 H5 118.8 . . ?
C35 C36 H36A 130.6 . . ?
C35 C36 H36B 104.8 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 90.7 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C138 C139 C140 109(3) . . ?
C138 C139 H13C 109.9 . . ?
C140 C139 H13C 109.9 . . ?
C138 C139 H13D 109.9 . . ?
C140 C139 H13D 109.9 . . ?
H13C C139 H13D 108.3 . . ?
C139 C138 C137 112(3) . . ?
C139 C138 H13E 109.3 . . ?
C137 C138 H13E 109.3 . . ?
C139 C138 H13F 109.3 . . ?
C137 C138 H13F 109.3 . . ?
H13E C138 H13F 107.9 . . ?
C1 B3 B2 61.7(18) . . ?
C1 B3 B7 110(3) . . ?
B2 B3 B7 59.3(18) . . ?
C1 B3 B8 108(2) . . ?
B2 B3 B8 105(2) . . ?
B7 B3 B8 58.7(18) . . ?
C1 B3 B4 53.1(16) . . ?
B2 B3 B4 100(2) . . ?
B7 B3 B4 106(2) . . ?
B8 B3 B4 63.1(18) . . ?
C1 B3 H3 121.7 . . ?
B2 B3 H3 124.6 . . ?
B7 B3 H3 121.2 . . ?
B8 B3 H3 121.0 . . ?
B4 B3 H3 125.9 . . ?
C16 C15 C14 101(4) . . ?
C16 C15 H15A 111.7 . . ?
C14 C15 H15A 111.7 . . ?
C16 C15 H15B 111.7 . . ?
C14 C15 H15B 111.7 . . ?
H15A C15 H15B 109.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C23 C22 113.6(16) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C21 C22 C23 109(3) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B5 B4 C1 62.7(19) . . ?
B5 B4 B9 59.3(19) . . ?
C1 B4 B9 108(2) . . ?
B5 B4 B3 101(2) . . ?
C1 B4 B3 52.9(16) . . ?
B9 B4 B3 102(2) . . ?
B5 B4 B8 105(2) . . ?
C1 B4 B8 100(2) . . ?
B9 B4 B8 61.0(18) . . ?
B3 B4 B8 54.1(15) . . ?
B5 B4 H4 122.3 . . ?
C1 B4 H4 124.0 . . ?
B9 B4 H4 121.7 . . ?
B3 B4 H4 129.4 . . ?
B8 B4 H4 125.3 . . ?
B12 B8 B7 64(2) . . ?
B12 B8 B3 112(3) . . ?
B7 B8 B3 60.3(18) . . ?
B12 B8 B9 55.2(18) . . ?
B7 B8 B9 101(2) . . ?
B3 B8 B9 101(2) . . ?
B12 B8 B4 102(2) . . ?
B7 B8 B4 107(2) . . ?
B3 B8 B4 62.8(17) . . ?
B9 B8 B4 51.9(16) . . ?
B12 B8 H8 121.0 . . ?
B7 B8 H8 121.4 . . ?
B3 B8 H8 120.1 . . ?
B9 B8 H8 130.5 . . ?
B4 B8 H8 124.7 . . ?
C60 C61 C62 142(8) . . ?
C60 C61 H61A 101.6 . . ?
C62 C61 H61A 101.6 . . ?
C60 C61 H61B 101.6 . . ?
C62 C61 H61B 101.6 . . ?
H61A C61 H61B 104.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C60 C149 118(5) . . ?
C61 C60 H60A 107.7 . . ?
C149 C60 H60A 107.7 . . ?
C61 C60 H60B 107.7 . . ?
C149 C60 H60B 107.7 . . ?
H60A C60 H60B 107.1 . . ?
C62A C61A C60A 117(3) . . ?
C62A C61A H61C 108.1 . . ?
C60A C61A H61C 108.1 . . ?
C62A C61A H61D 108.1 . . ?
C60A C61A H61D 108.1 . . ?
H61C C61A H61D 107.3 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C149 C60A C61A 115(3) . . ?
C149 C60A H60C 108.5 . . ?
C61A C60A H60C 108.5 . . ?
C149 C60A H60D 108.5 . . ?
C61A C60A H60D 108.5 . . ?
H60C C60A H60D 107.5 . . ?
C144 C143 C142 115.0(16) . . ?
C144 C143 H14J 108.5 . . ?
C142 C143 H14J 108.5 . . ?
C144 C143 H14K 108.5 . . ?
C142 C143 H14K 108.5 . . ?
H14J C143 H14K 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C143 C144 H14L 109.5 . . ?
C143 C144 H14M 109.5 . . ?
H14L C144 H14M 109.5 . . ?
C143 C144 H14N 109.5 . . ?
H14L C144 H14N 109.5 . . ?
H14M C144 H14N 109.5 . . ?
C141 C142 C143 119(4) . . ?
C141 C142 H14O 107.7 . . ?
C143 C142 H14O 107.7 . . ?
C141 C142 H14P 107.7 . . ?
C143 C142 H14P 107.7 . . ?
H14O C142 H14P 107.1 . . ?
C34 C35 C36 115(2) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C34 C33 125(2) . . ?
C35 C34 H34A 106.1 . . ?
C33 C34 H34A 106.1 . . ?
C35 C34 H34B 106.1 . . ?
C33 C34 H34B 106.1 . . ?
H34A C34 H34B 106.3 . . ?
C44 C43 C42 117(3) . . ?
C44 C43 H43A 107.9 . . ?
C42 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
C42 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C139 C140 H14G 109.5 . . ?
C139 C140 H14H 109.5 . . ?
H14G C140 H14H 109.5 . . ?
C139 C140 H14I 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?

_refine_diff_density_max         4.058
_refine_diff_density_min         -3.380
_refine_diff_density_rms         0.357



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1590300'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: Atom F2              has ADP max/min Ratio .....        3.1 prolat
RESPONSE: minor disorder
;
_vrf_PLAT213_shelx_2             
;
PROBLEM: Atom F3              has ADP max/min Ratio .....        3.7 prolat
RESPONSE: minor disorder
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1  F   Ueq(max)/Ueq(min) Range         3.2 Ratio
RESPONSE: minor disorder
;
_vrf_PLAT223_shelx               
;
PROBLEM: Solv./Anion           H  Ueq(max)/Ueq(min) Range        4.3 Ratio
RESPONSE: minor disorder
;
_vrf_PLAT244_shelx               
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C37 Check
RESPONSE: minor disorder
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C36      - C37      .       1.39 Ang.
RESPONSE: minor disorder
;
_vrf_PLAT360_shelx_2             
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C38      - C38_a    .       1.35 Ang.
RESPONSE: minor disorder
;
# Added during the CSD deposition process: Monday 11 December 2017 06:27 AM
# end Validation Reply Form

_audit_creation_date             2017-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H31 B F15 N O Sn, C3 H7'
_chemical_formula_sum            'C38 H38 B F15 N O Sn'
_chemical_formula_weight         939.19
_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 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6540 1.4250 '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                   12.0570(6)
_cell_length_b                   12.2820(6)
_cell_length_c                   13.6270(12)
_cell_angle_alpha                103.857(6)
_cell_angle_beta                 105.667(6)
_cell_angle_gamma                94.144(5)
_cell_volume                     1866.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38020
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      27.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.1246 before and 0.0316 after correction. The Ratio of minimum to maximum transmission is 0.6284. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38020
_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         27.500
_diffrn_reflns_theta_min         1.726
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7609
_reflns_number_total             8558
_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_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8558
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.222
_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)+(0.0317P)²+2.5266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0810
_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. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C10(H10A,H10B), C38(H38A,H38B), C15(H15A,
 H15B), C16(H16A,H16B), C11(H11A,H11B), C7(H7A,H7B), C37(H37A,H37B)
3.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C),
 C36(H36A,H36B,H36C)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3)
;
_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
Sn1 Sn 0.95493(2) 0.12078(2) 0.27923(2) 0.01808(5) Uani 1 1 d . . . . .
F10 F 0.71581(12) 0.35040(12) 0.16868(12) 0.0247(3) Uani 1 1 d . . . . .
O1 O 0.77452(14) 0.17872(15) 0.25467(14) 0.0203(3) Uani 1 1 d . . . . .
F6 F 0.43492(12) 0.20461(13) 0.30715(12) 0.0277(3) Uani 1 1 d . . . . .
F9 F 0.57999(14) 0.49702(13) 0.11109(14) 0.0335(4) Uani 1 1 d . . . . .
F15 F 0.81184(13) 0.38278(12) 0.40759(12) 0.0299(3) Uani 1 1 d . . . . .
F7 F 0.29949(13) 0.35412(14) 0.24850(15) 0.0363(4) Uani 1 1 d . . . . .
F5 F 0.44847(15) 0.07689(13) 0.09505(13) 0.0366(4) Uani 1 1 d . . . . .
F8 F 0.36895(15) 0.50258(14) 0.14999(15) 0.0397(4) Uani 1 1 d . . . . .
F0AA F 0.74161(14) -0.01550(14) 0.35928(15) 0.0383(4) Uani 1 1 d . . . . .
F11 F 0.57415(15) 0.08085(15) 0.44653(14) 0.0396(4) Uani 1 1 d . . . . .
N1 N 1.12677(18) 0.03260(18) 0.27487(18) 0.0254(4) Uani 1 1 d . . . . .
C29 C 0.6122(2) 0.34635(19) 0.19061(19) 0.0195(4) Uani 1 1 d . . . . .
F2 F 0.6527(2) -0.23330(17) 0.2730(2) 0.0779(7) Uani 1 1 d . U . . .
F4 F 0.36211(16) -0.13843(15) 0.01412(16) 0.0497(5) Uani 1 1 d . . . . .
C14 C 1.0027(2) 0.2646(2) 0.2290(2) 0.0241(5) Uani 1 1 d . . . . .
H14A H 0.987008 0.331850 0.274323 0.029 Uiso 1 1 calc R . . . .
H14B H 1.085925 0.272932 0.238807 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6941(2) 0.2240(2) 0.41578(19) 0.0217(5) Uani 1 1 d . . . . .
F3 F 0.46232(19) -0.29835(15) 0.0993(2) 0.0770(9) Uani 1 1 d . . . . .
F14 F 0.87046(17) 0.47686(16) 0.61476(15) 0.0499(5) Uani 1 1 d . . . . .
C12 C 1.0802(2) 0.2813(2) 0.6292(2) 0.0246(5) Uani 1 1 d . . . . .
H12A H 1.005491 0.275145 0.643024 0.030 Uiso 1 1 calc R . . . .
H12B H 1.121011 0.222102 0.651708 0.030 Uiso 1 1 calc R . . . .
C1 C 0.8878(2) -0.0425(2) 0.17285(19) 0.0211(5) Uani 1 1 d . . . . .
C25 C 0.4749(2) 0.2769(2) 0.25909(19) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.9631(2) -0.1231(2) 0.1854(2) 0.0221(5) Uani 1 1 d . . . . .
F12 F 0.63618(19) 0.1763(2) 0.65337(16) 0.0547(5) Uani 1 1 d . . . . .
C10 C 0.9880(2) 0.1468(2) 0.44604(19) 0.0216(5) Uani 1 1 d . . . . .
H10A H 0.914253 0.140896 0.461711 0.026 Uiso 1 1 calc R . . . .
H10B H 1.029212 0.087365 0.467468 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5022(2) 0.0052(2) 0.1465(2) 0.0253(5) Uani 1 1 d . . . . .
C26 C 0.4036(2) 0.3530(2) 0.2297(2) 0.0251(5) Uani 1 1 d . . . . .
C28 C 0.5438(2) 0.4250(2) 0.1594(2) 0.0234(5) Uani 1 1 d . . . . .
B1 B 0.6623(2) 0.1763(2) 0.2853(2) 0.0181(5) Uani 1 1 d . . . . .
C24 C 0.58252(19) 0.26828(19) 0.24106(18) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.5974(2) 0.04464(19) 0.2357(2) 0.0212(5) Uani 1 1 d . . . . .
C38 C 0.5048(2) 0.4537(2) 0.5184(2) 0.0311(6) Uani 1 1 d . . . . .
H38A H 0.566399 0.471533 0.585006 0.037 Uiso 1 1 calc R . . . .
H38B H 0.524329 0.393452 0.468249 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9399(2) 0.2590(2) 0.1137(2) 0.0259(5) Uani 1 1 d . . . . .
H15A H 0.970600 0.204538 0.067481 0.031 Uiso 1 1 calc R . . . .
H15B H 0.857709 0.232520 0.098526 0.031 Uiso 1 1 calc R . . . .
C27 C 0.4380(2) 0.4282(2) 0.1796(2) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.7674(2) 0.3260(2) 0.4655(2) 0.0243(5) Uani 1 1 d . . . . .
C16 C 0.9538(3) 0.3737(2) 0.0900(2) 0.0344(6) Uani 1 1 d . . . . .
H16A H 0.947408 0.432594 0.149164 0.041 Uiso 1 1 calc R . . . .
H16B H 1.030827 0.388794 0.082672 0.041 Uiso 1 1 calc R . . . .
C11 C 1.0600(2) 0.2626(2) 0.5107(2) 0.0239(5) Uani 1 1 d . . . . .
H11A H 1.134625 0.267803 0.496682 0.029 Uiso 1 1 calc R . . . .
H11B H 1.019772 0.322088 0.488211 0.029 Uiso 1 1 calc R . . . .
C31 C 0.6508(2) 0.1777(2) 0.4836(2) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.7798(2) -0.0749(2) 0.0966(2) 0.0262(5) Uani 1 1 d . . . . .
H6 H 0.730321 -0.021330 0.086031 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7453(2) -0.1868(2) 0.0361(2) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.672939 -0.207830 -0.014991 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8181(3) -0.2670(2) 0.0516(2) 0.0328(6) Uani 1 1 d . . . . .
H4 H 0.793711 -0.342233 0.012470 0.039 Uiso 1 1 calc R . . . .
C32 C 0.6809(3) 0.2261(3) 0.5918(2) 0.0369(7) Uani 1 1 d . . . . .
C7 C 1.0821(2) -0.0863(2) 0.2658(2) 0.0274(5) Uani 1 1 d . . . . .
H7A H 1.077407 -0.092793 0.334118 0.033 Uiso 1 1 calc R . . . .
H7B H 1.135593 -0.135685 0.244612 0.033 Uiso 1 1 calc R . . . .
C9 C 1.2297(2) 0.0764(3) 0.3689(2) 0.0342(6) Uani 1 1 d . . . . .
H9A H 1.257460 0.153296 0.373584 0.051 Uiso 1 1 calc R . . . .
H9B H 1.208489 0.073846 0.431395 0.051 Uiso 1 1 calc R . . . .
H9C H 1.289923 0.030544 0.362666 0.051 Uiso 1 1 calc R . . . .
C13 C 1.1504(3) 0.3962(2) 0.6941(2) 0.0326(6) Uani 1 1 d . . . . .
H13A H 1.160709 0.403783 0.767864 0.049 Uiso 1 1 calc R . . . .
H13B H 1.225173 0.402184 0.681956 0.049 Uiso 1 1 calc R . . . .
H13C H 1.109649 0.455229 0.673271 0.049 Uiso 1 1 calc R . . . .
C8 C 1.1594(3) 0.0389(3) 0.1787(3) 0.0358(6) Uani 1 1 d . . . . .
H8A H 1.092684 0.010506 0.117481 0.054 Uiso 1 1 calc R . . . .
H8B H 1.186266 0.116304 0.184354 0.054 Uiso 1 1 calc R . . . .
H8C H 1.220213 -0.006011 0.171991 0.054 Uiso 1 1 calc R . . . .
C19 C 0.6443(2) -0.0413(2) 0.2748(2) 0.0299(6) Uani 1 1 d . . . . .
C3 C 0.9272(2) -0.2354(2) 0.1251(2) 0.0288(5) Uani 1 1 d . . . . .
H3 H 0.976697 -0.289223 0.134364 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8628(3) 0.3785(3) -0.0105(3) 0.0483(9) Uani 1 1 d . . . . .
H17A H 0.874882 0.451851 -0.022252 0.072 Uiso 1 1 calc R . . . .
H17B H 0.869849 0.321371 -0.069588 0.072 Uiso 1 1 calc R . . . .
H17C H 0.786452 0.365160 -0.003113 0.072 Uiso 1 1 calc R . . . .
C22 C 0.4549(2) -0.1078(2) 0.1011(2) 0.0341(6) Uani 1 1 d . . . . .
C34 C 0.7991(2) 0.3778(2) 0.5730(2) 0.0329(6) Uani 1 1 d . . . . .
C21 C 0.5048(3) -0.1885(2) 0.1438(3) 0.0461(9) Uani 1 1 d . . . . .
C20 C 0.6002(3) -0.1554(2) 0.2317(3) 0.0461(9) Uani 1 1 d . . . . .
C37 C 0.3939(3) 0.4165(3) 0.5339(3) 0.0530(9) Uani 1 1 d . . . . .
H37A H 0.373622 0.474685 0.585390 0.064 Uiso 1 1 calc R . . . .
H37B H 0.331246 0.396235 0.467890 0.064 Uiso 1 1 calc R . . . .
C36 C 0.4179(6) 0.3222(6) 0.5712(5) 0.107(2) Uani 1 1 d . . . . .
H36A H 0.350096 0.290199 0.584351 0.160 Uiso 1 1 calc R . . . .
H36B H 0.439116 0.266753 0.519280 0.160 Uiso 1 1 calc R . . . .
H36C H 0.481122 0.344516 0.635752 0.160 Uiso 1 1 calc R . . . .
H1 H 0.779(3) 0.229(3) 0.232(3) 0.034(9) Uiso 1 1 d . . . . .
F13 F 0.7864(2) 0.3735(2) 0.74143(14) 0.0617(6) Uani 1 1 d . . . . .
C33 C 0.7555(3) 0.3261(3) 0.6366(2) 0.0393(7) 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
Sn1 O1 2.3010(17) . ?
Sn1 N1 2.414(2) . ?
Sn1 C14 2.137(2) . ?
Sn1 C1 2.126(2) . ?
Sn1 C10 2.138(2) . ?
F10 C29 1.361(3) . ?
O1 B1 1.520(3) . ?
O1 H1 0.76(4) . ?
F6 C25 1.355(3) . ?
F9 C28 1.336(3) . ?
F15 C35 1.354(3) . ?
F7 C26 1.347(3) . ?
F5 C23 1.349(3) . ?
F8 C27 1.340(3) . ?
F0AA C19 1.358(3) . ?
F11 C31 1.351(3) . ?
N1 C7 1.483(3) . ?
N1 C9 1.478(3) . ?
N1 C8 1.483(4) . ?
C29 C28 1.385(3) . ?
C29 C24 1.385(3) . ?
F2 C20 1.336(3) . ?
F4 C22 1.345(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.531(4) . ?
C30 B1 1.659(4) . ?
C30 C35 1.386(4) . ?
C30 C31 1.386(4) . ?
F3 C21 1.338(3) . ?
F14 C34 1.341(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.524(3) . ?
C12 C13 1.522(4) . ?
C1 C2 1.399(3) . ?
C1 C6 1.389(3) . ?
C25 C26 1.372(3) . ?
C25 C24 1.391(3) . ?
C2 C7 1.511(4) . ?
C2 C3 1.394(4) . ?
F12 C32 1.347(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(3) . ?
C23 C18 1.384(3) . ?
C23 C22 1.385(4) . ?
C26 C27 1.375(4) . ?
C28 C27 1.377(4) . ?
B1 C24 1.653(3) . ?
B1 C18 1.641(3) . ?
C18 C19 1.383(3) . ?
C38 C38 1.348(6) 2_666 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.466(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.527(4) . ?
C35 C34 1.382(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.523(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C31 C32 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(4) . ?
C32 C33 1.369(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C19 C20 1.385(4) . ?
C3 H3 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 C21 1.363(4) . ?
C34 C33 1.376(5) . ?
C21 C20 1.371(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.391(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
F13 C33 1.342(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
O1 Sn1 N1 169.29(7) . . ?
C14 Sn1 O1 85.46(8) . . ?
C14 Sn1 N1 97.33(9) . . ?
C14 Sn1 C10 116.19(9) . . ?
C1 Sn1 O1 93.46(8) . . ?
C1 Sn1 N1 76.33(8) . . ?
C1 Sn1 C14 122.94(10) . . ?
C1 Sn1 C10 120.77(9) . . ?
C10 Sn1 O1 94.20(8) . . ?
C10 Sn1 N1 93.82(8) . . ?
Sn1 O1 H1 105(3) . . ?
B1 O1 Sn1 145.92(14) . . ?
B1 O1 H1 107(3) . . ?
C7 N1 Sn1 100.56(14) . . ?
C7 N1 C8 110.0(2) . . ?
C9 N1 Sn1 116.13(17) . . ?
C9 N1 C7 110.5(2) . . ?
C9 N1 C8 109.3(2) . . ?
C8 N1 Sn1 110.05(16) . . ?
F10 C29 C28 114.7(2) . . ?
F10 C29 C24 120.3(2) . . ?
C28 C29 C24 125.0(2) . . ?
Sn1 C14 H14A 108.6 . . ?
Sn1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 Sn1 114.84(17) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C35 C30 B1 118.1(2) . . ?
C35 C30 C31 113.8(2) . . ?
C31 C30 B1 128.0(2) . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C13 C12 C11 112.7(2) . . ?
C2 C1 Sn1 113.96(17) . . ?
C6 C1 Sn1 126.83(18) . . ?
C6 C1 C2 119.2(2) . . ?
F6 C25 C26 116.6(2) . . ?
F6 C25 C24 118.9(2) . . ?
C26 C25 C24 124.5(2) . . ?
C1 C2 C7 118.9(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 121.2(2) . . ?
Sn1 C10 H10A 109.0 . . ?
Sn1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 Sn1 112.77(16) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
F5 C23 C18 121.1(2) . . ?
F5 C23 C22 114.2(2) . . ?
C18 C23 C22 124.6(2) . . ?
F7 C26 C25 120.6(2) . . ?
F7 C26 C27 119.6(2) . . ?
C25 C26 C27 119.8(2) . . ?
F9 C28 C29 120.6(2) . . ?
F9 C28 C27 120.5(2) . . ?
C27 C28 C29 118.8(2) . . ?
O1 B1 C30 109.06(18) . . ?
O1 B1 C24 110.90(19) . . ?
O1 B1 C18 105.39(18) . . ?
C24 B1 C30 103.53(18) . . ?
C18 B1 C30 114.81(19) . . ?
C18 B1 C24 113.21(19) . . ?
C29 C24 C25 112.9(2) . . ?
C29 C24 B1 127.5(2) . . ?
C25 C24 B1 119.5(2) . . ?
C23 C18 B1 125.7(2) . . ?
C19 C18 C23 113.0(2) . . ?
C19 C18 B1 120.8(2) . . ?
C38 C38 H38A 109.8 2_666 . ?
C38 C38 H38B 109.8 2_666 . ?
C38 C38 C37 109.3(3) 2_666 . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.4(2) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
F8 C27 C26 120.4(2) . . ?
F8 C27 C28 120.6(2) . . ?
C26 C27 C28 119.0(2) . . ?
F15 C35 C30 119.8(2) . . ?
F15 C35 C34 115.5(2) . . ?
C34 C35 C30 124.7(3) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.4(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C12 C11 C10 112.2(2) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
F11 C31 C30 121.0(2) . . ?
F11 C31 C32 115.6(2) . . ?
C32 C31 C30 123.4(3) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
F12 C32 C31 120.5(3) . . ?
F12 C32 C33 119.5(3) . . ?
C33 C32 C31 120.0(3) . . ?
N1 C7 C2 110.8(2) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F0AA C19 C18 119.5(2) . . ?
F0AA C19 C20 116.2(2) . . ?
C18 C19 C20 124.3(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F4 C22 C23 120.5(3) . . ?
F4 C22 C21 119.9(2) . . ?
C21 C22 C23 119.5(3) . . ?
F14 C34 C35 120.9(3) . . ?
F14 C34 C33 120.3(3) . . ?
C33 C34 C35 118.8(3) . . ?
F3 C21 C22 120.4(3) . . ?
F3 C21 C20 120.7(3) . . ?
C22 C21 C20 118.9(3) . . ?
F2 C20 C19 120.4(3) . . ?
F2 C20 C21 119.9(3) . . ?
C21 C20 C19 119.7(3) . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C36 C37 C38 102.2(4) . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 C34 119.2(3) . . ?
F13 C33 C32 120.7(3) . . ?
F13 C33 C34 120.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
