# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_th01065a
_database_code_depnum_ccdc_archive 'CCDC 2314227'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H22 B20 S2'
_chemical_formula_sum            'C4 H22 B20 S2'
_chemical_formula_weight         350.53
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6040(16)
_cell_length_b                   9.2193(19)
_cell_length_c                   13.110(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.532(5)
_cell_angle_gamma                90
_cell_volume                     914.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.419
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.8642.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1407
_reflns_number_total             1859
_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+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.7280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
S1 S 0.18431(9) 0.25382(8) 0.50263(5) 0.0204(2) Uani 1 1 d . . . . .
H1A H 0.271(5) 0.170(5) 0.569(3) 0.068(12) Uiso 1 1 d . . . . .
C1 C 0.3624(3) 0.2916(3) 0.43017(18) 0.0141(5) Uani 1 1 d . . . . .
C2 C 0.5129(3) 0.4490(3) 0.45526(17) 0.0119(5) Uani 1 1 d . . . . .
B1 B 0.5785(4) 0.2709(3) 0.4822(2) 0.0134(6) Uani 1 1 d . . . . .
H1 H 0.604(4) 0.237(3) 0.560(2) 0.016(7) Uiso 1 1 d . . . . .
B2 B 0.4771(4) 0.1541(3) 0.3831(2) 0.0158(6) Uani 1 1 d . . . . .
H2 H 0.440(3) 0.052(3) 0.4050(19) 0.012(6) Uiso 1 1 d . . . . .
B3 B 0.3311(4) 0.2656(3) 0.3015(2) 0.0149(6) Uani 1 1 d . . . . .
H3 H 0.204(4) 0.238(3) 0.275(2) 0.015(7) Uiso 1 1 d . . . . .
B4 B 0.3486(4) 0.4457(3) 0.3540(2) 0.0150(6) Uani 1 1 d . . . . .
H4 H 0.232(3) 0.516(3) 0.3572(16) 0.005(6) Uiso 1 1 d . . . . .
B5 B 0.7144(4) 0.3982(3) 0.4225(2) 0.0145(6) Uani 1 1 d . . . . .
H5 H 0.826(3) 0.436(3) 0.4668(19) 0.014(7) Uiso 1 1 d . . . . .
B6 B 0.6949(4) 0.2174(3) 0.3762(2) 0.0167(6) Uani 1 1 d . . . . .
H6 H 0.807(4) 0.144(4) 0.393(2) 0.035(9) Uiso 1 1 d . . . . .
B7 B 0.5412(4) 0.2174(3) 0.2641(2) 0.0163(6) Uani 1 1 d . . . . .
H7 H 0.545(4) 0.146(4) 0.202(2) 0.037(9) Uiso 1 1 d . . . . .
B8 B 0.4584(4) 0.3972(3) 0.2441(2) 0.0159(6) Uani 1 1 d . . . . .
H8 H 0.419(3) 0.439(3) 0.1715(19) 0.013(6) Uiso 1 1 d . . . . .
B9 B 0.5682(4) 0.5096(3) 0.3406(2) 0.0142(6) Uani 1 1 d . . . . .
H9 H 0.584(4) 0.618(3) 0.331(2) 0.025(8) Uiso 1 1 d . . . . .
B10 B 0.6867(4) 0.3656(3) 0.2882(2) 0.0165(6) Uani 1 1 d . . . . .
H10 H 0.791(4) 0.387(3) 0.242(2) 0.024(7) Uiso 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
S1 H1A 1.30(4) . ?
S1 C1 1.762(3) . ?
C1 C2 1.858(3) . ?
C1 B1 1.728(4) . ?
C1 B2 1.688(4) . ?
C1 B3 1.698(4) . ?
C1 B4 1.734(4) . ?
C2 C2 1.530(5) 3_666 ?
C2 B1 1.742(4) . ?
C2 B4 1.734(4) . ?
C2 B5 1.697(3) . ?
C2 B9 1.694(3) . ?
B1 H1 1.07(3) . ?
B1 B2 1.803(4) . ?
B1 B5 1.793(4) . ?
B1 B6 1.788(4) . ?
B2 H2 1.03(3) . ?
B2 B3 1.790(4) . ?
B2 B6 1.767(4) . ?
B2 B7 1.778(4) . ?
B3 H3 1.03(3) . ?
B3 B4 1.798(4) . ?
B3 B7 1.772(4) . ?
B3 B8 1.765(4) . ?
B4 H4 1.10(2) . ?
B4 B8 1.790(4) . ?
B4 B9 1.796(4) . ?
B5 H5 1.04(3) . ?
B5 B6 1.775(4) . ?
B5 B9 1.792(4) . ?
B5 B10 1.778(4) . ?
B6 H6 1.09(3) . ?
B6 B7 1.788(4) . ?
B6 B10 1.785(4) . ?
B7 H7 1.05(3) . ?
B7 B8 1.783(4) . ?
B7 B10 1.767(4) . ?
B8 H8 1.04(3) . ?
B8 B9 1.780(4) . ?
B8 B10 1.799(4) . ?
B9 H9 1.02(3) . ?
B9 B10 1.779(4) . ?
B10 H10 1.06(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 H1A 96.4(17) . . ?
S1 C1 C2 123.45(15) . . ?
B1 C1 S1 121.08(16) . . ?
B1 C1 C2 58.01(14) . . ?
B1 C1 B4 108.70(18) . . ?
B2 C1 S1 119.94(17) . . ?
B2 C1 C2 108.68(18) . . ?
B2 C1 B1 63.68(16) . . ?
B2 C1 B3 63.81(16) . . ?
B2 C1 B4 114.17(19) . . ?
B3 C1 S1 117.78(17) . . ?
B3 C1 C2 108.14(17) . . ?
B3 C1 B1 114.44(19) . . ?
B3 C1 B4 63.17(16) . . ?
B4 C1 S1 117.73(17) . . ?
B4 C1 C2 57.60(14) . . ?
C2 C2 C1 119.5(2) 3_666 . ?
C2 C2 B1 118.6(2) 3_666 . ?
C2 C2 B4 117.5(2) 3_666 . ?
C2 C2 B5 123.3(2) 3_666 . ?
C2 C2 B9 122.6(3) 3_666 . ?
B1 C2 C1 57.25(14) . . ?
B4 C2 C1 57.61(14) . . ?
B4 C2 B1 108.05(18) . . ?
B5 C2 C1 107.18(17) . . ?
B5 C2 B1 62.84(16) . . ?
B5 C2 B4 113.76(18) . . ?
B9 C2 C1 107.59(17) . . ?
B9 C2 B1 113.59(19) . . ?
B9 C2 B4 63.18(15) . . ?
B9 C2 B5 63.81(15) . . ?
C1 B1 C2 64.74(15) . . ?
C1 B1 H1 119.1(15) . . ?
C1 B1 B2 57.09(15) . . ?
C1 B1 B5 108.75(19) . . ?
C1 B1 B6 104.28(19) . . ?
C2 B1 H1 119.4(15) . . ?
C2 B1 B2 108.81(19) . . ?
C2 B1 B5 57.34(14) . . ?
C2 B1 B6 104.83(18) . . ?
B2 B1 H1 122.7(15) . . ?
B5 B1 H1 123.4(15) . . ?
B5 B1 B2 107.50(19) . . ?
B6 B1 H1 127.4(15) . . ?
B6 B1 B2 58.95(16) . . ?
B6 B1 B5 59.44(16) . . ?
C1 B2 B1 59.23(15) . . ?
C1 B2 H2 114.9(14) . . ?
C1 B2 B3 58.35(15) . . ?
C1 B2 B6 106.9(2) . . ?
C1 B2 B7 105.6(2) . . ?
B1 B2 H2 117.1(14) . . ?
B3 B2 B1 106.6(2) . . ?
B3 B2 H2 121.4(14) . . ?
B6 B2 B1 60.11(16) . . ?
B6 B2 H2 126.6(14) . . ?
B6 B2 B3 108.1(2) . . ?
B6 B2 B7 60.59(16) . . ?
B7 B2 B1 107.6(2) . . ?
B7 B2 H2 130.3(14) . . ?
B7 B2 B3 59.56(16) . . ?
C1 B3 B2 57.83(15) . . ?
C1 B3 H3 114.3(15) . . ?
C1 B3 B4 59.40(15) . . ?
C1 B3 B7 105.5(2) . . ?
C1 B3 B8 107.22(19) . . ?
B2 B3 H3 125.0(15) . . ?
B2 B3 B4 106.43(19) . . ?
B4 B3 H3 112.8(15) . . ?
B7 B3 B2 59.89(16) . . ?
B7 B3 H3 133.4(15) . . ?
B7 B3 B4 107.6(2) . . ?
B8 B3 B2 108.4(2) . . ?
B8 B3 H3 123.9(15) . . ?
B8 B3 B4 60.31(15) . . ?
B8 B3 B7 60.55(16) . . ?
C1 B4 B3 57.43(15) . . ?
C1 B4 H4 117.7(12) . . ?
C1 B4 B8 104.57(19) . . ?
C1 B4 B9 108.63(19) . . ?
C2 B4 C1 64.79(15) . . ?
C2 B4 B3 109.30(19) . . ?
C2 B4 H4 118.8(12) . . ?
C2 B4 B8 105.23(19) . . ?
C2 B4 B9 57.32(14) . . ?
B3 B4 H4 122.0(13) . . ?
B8 B4 B3 58.95(16) . . ?
B8 B4 H4 128.1(11) . . ?
B8 B4 B9 59.54(15) . . ?
B9 B4 B3 107.5(2) . . ?
B9 B4 H4 124.6(13) . . ?
C2 B5 B1 59.82(15) . . ?
C2 B5 H5 118.3(14) . . ?
C2 B5 B6 107.34(19) . . ?
C2 B5 B9 58.01(15) . . ?
C2 B5 B10 105.88(19) . . ?
B1 B5 H5 116.7(14) . . ?
B6 B5 B1 60.13(16) . . ?
B6 B5 H5 122.8(15) . . ?
B6 B5 B9 107.9(2) . . ?
B6 B5 B10 60.33(17) . . ?
B9 B5 B1 106.64(19) . . ?
B9 B5 H5 124.5(15) . . ?
B10 B5 B1 107.7(2) . . ?
B10 B5 H5 128.4(14) . . ?
B10 B5 B9 59.80(16) . . ?
B1 B6 H6 117.0(16) . . ?
B1 B6 B7 107.8(2) . . ?
B2 B6 B1 60.94(16) . . ?
B2 B6 B5 109.9(2) . . ?
B2 B6 H6 120.1(17) . . ?
B2 B6 B7 60.02(16) . . ?
B2 B6 B10 108.1(2) . . ?
B5 B6 B1 60.43(15) . . ?
B5 B6 H6 118.6(17) . . ?
B5 B6 B7 107.9(2) . . ?
B5 B6 B10 59.91(16) . . ?
B7 B6 H6 126.5(16) . . ?
B10 B6 B1 107.6(2) . . ?
B10 B6 H6 125.4(16) . . ?
B10 B6 B7 59.28(16) . . ?
B2 B7 B6 59.39(16) . . ?
B2 B7 H7 120.4(18) . . ?
B2 B7 B8 108.11(19) . . ?
B3 B7 B2 60.54(16) . . ?
B3 B7 B6 107.90(19) . . ?
B3 B7 H7 117.9(17) . . ?
B3 B7 B8 59.54(16) . . ?
B6 B7 H7 124.8(18) . . ?
B8 B7 B6 108.3(2) . . ?
B8 B7 H7 120.4(18) . . ?
B10 B7 B2 108.4(2) . . ?
B10 B7 B3 108.8(2) . . ?
B10 B7 B6 60.28(16) . . ?
B10 B7 H7 124.0(17) . . ?
B10 B7 B8 60.89(17) . . ?
B3 B8 B4 60.74(15) . . ?
B3 B8 B7 59.91(16) . . ?
B3 B8 H8 121.2(14) . . ?
B3 B8 B9 109.66(19) . . ?
B3 B8 B10 107.7(2) . . ?
B4 B8 H8 121.7(14) . . ?
B4 B8 B10 107.01(19) . . ?
B7 B8 B4 107.45(19) . . ?
B7 B8 H8 122.8(14) . . ?
B7 B8 B10 59.12(16) . . ?
B9 B8 B4 60.39(15) . . ?
B9 B8 B7 107.6(2) . . ?
B9 B8 H8 120.7(15) . . ?
B9 B8 B10 59.62(16) . . ?
B10 B8 H8 122.6(14) . . ?
C2 B9 B4 59.50(15) . . ?
C2 B9 B5 58.18(15) . . ?
C2 B9 B8 107.4(2) . . ?
C2 B9 H9 118.6(15) . . ?
C2 B9 B10 105.9(2) . . ?
B4 B9 H9 117.2(16) . . ?
B5 B9 B4 106.42(19) . . ?
B5 B9 H9 124.4(16) . . ?
B8 B9 B4 60.07(16) . . ?
B8 B9 B5 108.2(2) . . ?
B8 B9 H9 122.4(16) . . ?
B10 B9 B4 107.6(2) . . ?
B10 B9 B5 59.71(16) . . ?
B10 B9 B8 60.72(16) . . ?
B10 B9 H9 127.9(16) . . ?
B5 B10 B6 59.77(16) . . ?
B5 B10 B8 108.02(19) . . ?
B5 B10 B9 60.49(15) . . ?
B5 B10 H10 120.6(15) . . ?
B6 B10 B8 107.7(2) . . ?
B6 B10 H10 121.9(16) . . ?
B7 B10 B5 108.7(2) . . ?
B7 B10 B6 60.44(16) . . ?
B7 B10 B8 59.99(16) . . ?
B7 B10 B9 108.4(2) . . ?
B7 B10 H10 122.1(16) . . ?
B8 B10 H10 122.5(15) . . ?
B9 B10 B6 108.00(19) . . ?
B9 B10 B8 59.66(16) . . ?
B9 B10 H10 121.0(16) . . ?

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
S1 C1 C2 C2 1.7(3) . . . 3_666 ?
S1 C1 C2 B1 108.5(2) . . . . ?
S1 C1 C2 B4 -104.0(2) . . . . ?
S1 C1 C2 B5 148.39(18) . . . . ?
S1 C1 C2 B9 -144.36(18) . . . . ?
S1 C1 B1 C2 -112.49(19) . . . . ?
S1 C1 B1 B2 110.6(2) . . . . ?
S1 C1 B1 B5 -150.27(18) . . . . ?
S1 C1 B1 B6 147.61(18) . . . . ?
S1 C1 B2 B1 -112.3(2) . . . . ?
S1 C1 B2 B3 108.4(2) . . . . ?
S1 C1 B2 B6 -150.40(18) . . . . ?
S1 C1 B2 B7 146.21(17) . . . . ?
S1 C1 B3 B2 -111.7(2) . . . . ?
S1 C1 B3 B4 108.8(2) . . . . ?
S1 C1 B3 B7 -149.59(18) . . . . ?
S1 C1 B3 B8 147.05(18) . . . . ?
S1 C1 B4 C2 113.83(18) . . . . ?
S1 C1 B4 B3 -108.9(2) . . . . ?
S1 C1 B4 B8 -145.94(17) . . . . ?
S1 C1 B4 B9 151.78(17) . . . . ?
C1 C2 B1 B2 37.30(17) . . . . ?
C1 C2 B1 B5 136.44(19) . . . . ?
C1 C2 B1 B6 99.04(19) . . . . ?
C1 C2 B4 B3 -37.31(17) . . . . ?
C1 C2 B4 B8 -99.2(2) . . . . ?
C1 C2 B4 B9 -136.18(19) . . . . ?
C1 C2 B5 B1 -37.35(16) . . . . ?
C1 C2 B5 B6 0.9(2) . . . . ?
C1 C2 B5 B9 101.56(19) . . . . ?
C1 C2 B5 B10 64.2(2) . . . . ?
C1 C2 B9 B4 37.83(17) . . . . ?
C1 C2 B9 B5 -100.92(19) . . . . ?
C1 C2 B9 B8 0.1(2) . . . . ?
C1 C2 B9 B10 -63.5(2) . . . . ?
C1 B1 B2 B3 35.44(17) . . . . ?
C1 B1 B2 B6 137.1(2) . . . . ?
C1 B1 B2 B7 98.1(2) . . . . ?
C1 B1 B5 C2 41.16(18) . . . . ?
C1 B1 B5 B6 -95.9(2) . . . . ?
C1 B1 B5 B9 5.6(3) . . . . ?
C1 B1 B5 B10 -57.3(2) . . . . ?
C1 B1 B6 B2 -36.14(18) . . . . ?
C1 B1 B6 B5 103.6(2) . . . . ?
C1 B1 B6 B7 2.7(2) . . . . ?
C1 B1 B6 B10 65.2(2) . . . . ?
C1 B2 B3 B4 35.67(18) . . . . ?
C1 B2 B3 B7 136.8(2) . . . . ?
C1 B2 B3 B8 99.2(2) . . . . ?
C1 B2 B6 B1 37.68(18) . . . . ?
C1 B2 B6 B5 1.0(3) . . . . ?
C1 B2 B6 B7 -98.7(2) . . . . ?
C1 B2 B6 B10 -62.8(2) . . . . ?
C1 B2 B7 B3 -37.22(18) . . . . ?
C1 B2 B7 B6 100.9(2) . . . . ?
C1 B2 B7 B8 -0.1(3) . . . . ?
C1 B2 B7 B10 64.4(2) . . . . ?
C1 B3 B4 C2 40.60(18) . . . . ?
C1 B3 B4 B8 137.1(2) . . . . ?
C1 B3 B4 B9 101.3(2) . . . . ?
C1 B3 B7 B2 36.95(18) . . . . ?
C1 B3 B7 B6 -0.2(3) . . . . ?
C1 B3 B7 B8 -101.3(2) . . . . ?
C1 B3 B7 B10 -64.1(2) . . . . ?
C1 B3 B8 B4 -37.80(18) . . . . ?
C1 B3 B8 B7 98.4(2) . . . . ?
C1 B3 B8 B9 -1.1(3) . . . . ?
C1 B3 B8 B10 62.2(2) . . . . ?
C1 B4 B8 B3 36.32(17) . . . . ?
C1 B4 B8 B7 -2.6(2) . . . . ?
C1 B4 B8 B9 -103.3(2) . . . . ?
C1 B4 B8 B10 -64.8(2) . . . . ?
C1 B4 B9 C2 -41.38(18) . . . . ?
C1 B4 B9 B5 -5.6(2) . . . . ?
C1 B4 B9 B8 96.3(2) . . . . ?
C1 B4 B9 B10 57.1(2) . . . . ?
C2 C1 B1 B2 -136.90(19) . . . . ?
C2 C1 B1 B5 -37.78(16) . . . . ?
C2 C1 B1 B6 -99.90(19) . . . . ?
C2 C1 B2 B1 37.71(17) . . . . ?
C2 C1 B2 B3 -101.54(19) . . . . ?
C2 C1 B2 B6 -0.4(2) . . . . ?
C2 C1 B2 B7 -63.8(2) . . . . ?
C2 C1 B3 B2 102.4(2) . . . . ?
C2 C1 B3 B4 -37.09(17) . . . . ?
C2 C1 B3 B7 64.5(2) . . . . ?
C2 C1 B3 B8 1.1(2) . . . . ?
C2 C1 B4 B3 137.25(19) . . . . ?
C2 C1 B4 B8 100.23(19) . . . . ?
C2 C1 B4 B9 37.95(16) . . . . ?
C2 C2 B1 C1 108.5(3) 3_666 . . . ?
C2 C2 B1 B2 145.8(2) 3_666 . . . ?
C2 C2 B1 B5 -115.1(3) 3_666 . . . ?
C2 C2 B1 B6 -152.5(2) 3_666 . . . ?
C2 C2 B4 C1 -109.1(3) 3_666 . . . ?
C2 C2 B4 B3 -146.5(3) 3_666 . . . ?
C2 C2 B4 B8 151.6(3) 3_666 . . . ?
C2 C2 B4 B9 114.7(3) 3_666 . . . ?
C2 C2 B5 B1 107.8(3) 3_666 . . . ?
C2 C2 B5 B6 146.1(3) 3_666 . . . ?
C2 C2 B5 B9 -113.3(3) 3_666 . . . ?
C2 C2 B5 B10 -150.7(3) 3_666 . . . ?
C2 C2 B9 B4 -106.9(3) 3_666 . . . ?
C2 C2 B9 B5 114.3(3) 3_666 . . . ?
C2 C2 B9 B8 -144.6(3) 3_666 . . . ?
C2 C2 B9 B10 151.7(3) 3_666 . . . ?
C2 B1 B2 C1 -40.75(18) . . . . ?
C2 B1 B2 B3 -5.3(2) . . . . ?
C2 B1 B2 B6 96.3(2) . . . . ?
C2 B1 B2 B7 57.3(2) . . . . ?
C2 B1 B5 B6 -137.0(2) . . . . ?
C2 B1 B5 B9 -35.58(17) . . . . ?
C2 B1 B5 B10 -98.5(2) . . . . ?
C2 B1 B6 B2 -103.3(2) . . . . ?
C2 B1 B6 B5 36.43(17) . . . . ?
C2 B1 B6 B7 -64.5(2) . . . . ?
C2 B1 B6 B10 -1.9(2) . . . . ?
C2 B4 B8 B3 103.7(2) . . . . ?
C2 B4 B8 B7 64.8(2) . . . . ?
C2 B4 B8 B9 -35.97(18) . . . . ?
C2 B4 B8 B10 2.6(2) . . . . ?
C2 B4 B9 B5 35.74(17) . . . . ?
C2 B4 B9 B8 137.7(2) . . . . ?
C2 B4 B9 B10 98.5(2) . . . . ?
C2 B5 B6 B1 -38.13(18) . . . . ?
C2 B5 B6 B2 -1.2(3) . . . . ?
C2 B5 B6 B7 62.6(2) . . . . ?
C2 B5 B6 B10 98.7(2) . . . . ?
C2 B5 B9 B4 -36.32(17) . . . . ?
C2 B5 B9 B8 -99.5(2) . . . . ?
C2 B5 B9 B10 -137.5(2) . . . . ?
C2 B5 B10 B6 -101.2(2) . . . . ?
C2 B5 B10 B7 -64.4(2) . . . . ?
C2 B5 B10 B8 -0.8(3) . . . . ?
C2 B5 B10 B9 36.59(18) . . . . ?
C2 B9 B10 B5 -36.68(18) . . . . ?
C2 B9 B10 B6 0.9(3) . . . . ?
C2 B9 B10 B7 64.9(2) . . . . ?
C2 B9 B10 B8 101.3(2) . . . . ?
B1 C1 C2 C2 -106.8(3) . . . 3_666 ?
B1 C1 C2 B4 147.58(19) . . . . ?
B1 C1 C2 B5 39.92(18) . . . . ?
B1 C1 C2 B9 107.2(2) . . . . ?
B1 C1 B2 B3 -139.3(2) . . . . ?
B1 C1 B2 B6 -38.08(18) . . . . ?
B1 C1 B2 B7 -101.5(2) . . . . ?
B1 C1 B3 B2 40.0(2) . . . . ?
B1 C1 B3 B4 -99.5(2) . . . . ?
B1 C1 B3 B7 2.1(3) . . . . ?
B1 C1 B3 B8 -61.3(2) . . . . ?
B1 C1 B4 C2 -28.69(17) . . . . ?
B1 C1 B4 B3 108.6(2) . . . . ?
B1 C1 B4 B8 71.5(2) . . . . ?
B1 C1 B4 B9 9.3(2) . . . . ?
B1 C2 B4 C1 28.31(17) . . . . ?
B1 C2 B4 B3 -9.0(2) . . . . ?
B1 C2 B4 B8 -70.9(2) . . . . ?
B1 C2 B4 B9 -107.9(2) . . . . ?
B1 C2 B5 B6 38.27(18) . . . . ?
B1 C2 B5 B9 138.9(2) . . . . ?
B1 C2 B5 B10 101.5(2) . . . . ?
B1 C2 B9 B4 99.1(2) . . . . ?
B1 C2 B9 B5 -39.65(19) . . . . ?
B1 C2 B9 B8 61.4(2) . . . . ?
B1 C2 B9 B10 -2.3(3) . . . . ?
B1 B2 B3 C1 -35.82(17) . . . . ?
B1 B2 B3 B4 -0.1(2) . . . . ?
B1 B2 B3 B7 101.0(2) . . . . ?
B1 B2 B3 B8 63.4(2) . . . . ?
B1 B2 B6 B5 -36.73(19) . . . . ?
B1 B2 B6 B7 -136.4(2) . . . . ?
B1 B2 B6 B10 -100.5(2) . . . . ?
B1 B2 B7 B3 -99.3(2) . . . . ?
B1 B2 B7 B6 38.82(18) . . . . ?
B1 B2 B7 B8 -62.1(2) . . . . ?
B1 B2 B7 B10 2.4(3) . . . . ?
B1 B5 B6 B2 36.94(19) . . . . ?
B1 B5 B6 B7 100.7(2) . . . . ?
B1 B5 B6 B10 136.9(2) . . . . ?
B1 B5 B9 C2 36.37(18) . . . . ?
B1 B5 B9 B4 0.1(2) . . . . ?
B1 B5 B9 B8 -63.2(2) . . . . ?
B1 B5 B9 B10 -101.1(2) . . . . ?
B1 B5 B10 B6 -38.46(18) . . . . ?
B1 B5 B10 B7 -1.6(3) . . . . ?
B1 B5 B10 B8 61.9(2) . . . . ?
B1 B5 B10 B9 99.3(2) . . . . ?
B1 B6 B7 B2 -39.26(19) . . . . ?
B1 B6 B7 B3 -1.6(3) . . . . ?
B1 B6 B7 B8 61.4(2) . . . . ?
B1 B6 B7 B10 100.2(2) . . . . ?
B1 B6 B10 B5 38.58(18) . . . . ?
B1 B6 B10 B7 -100.7(2) . . . . ?
B1 B6 B10 B8 -62.4(2) . . . . ?
B1 B6 B10 B9 0.7(3) . . . . ?
B2 C1 C2 C2 -147.1(3) . . . 3_666 ?
B2 C1 C2 B1 -40.28(18) . . . . ?
B2 C1 C2 B4 107.3(2) . . . . ?
B2 C1 C2 B5 -0.4(2) . . . . ?
B2 C1 C2 B9 66.9(2) . . . . ?
B2 C1 B1 C2 136.90(19) . . . . ?
B2 C1 B1 B5 99.1(2) . . . . ?
B2 C1 B1 B6 37.00(18) . . . . ?
B2 C1 B3 B4 -139.5(2) . . . . ?
B2 C1 B3 B7 -37.90(19) . . . . ?
B2 C1 B3 B8 -101.3(2) . . . . ?
B2 C1 B4 C2 -97.5(2) . . . . ?
B2 C1 B4 B3 39.73(19) . . . . ?
B2 C1 B4 B8 2.7(3) . . . . ?
B2 C1 B4 B9 -59.6(2) . . . . ?
B2 B1 B5 C2 101.5(2) . . . . ?
B2 B1 B5 B6 -35.50(19) . . . . ?
B2 B1 B5 B9 65.9(2) . . . . ?
B2 B1 B5 B10 3.1(3) . . . . ?
B2 B1 B6 B5 139.7(2) . . . . ?
B2 B1 B6 B7 38.84(19) . . . . ?
B2 B1 B6 B10 101.4(2) . . . . ?
B2 B3 B4 C1 -34.99(17) . . . . ?
B2 B3 B4 C2 5.6(2) . . . . ?
B2 B3 B4 B8 102.2(2) . . . . ?
B2 B3 B4 B9 66.3(2) . . . . ?
B2 B3 B7 B6 -37.16(19) . . . . ?
B2 B3 B7 B8 -138.3(2) . . . . ?
B2 B3 B7 B10 -101.0(2) . . . . ?
B2 B3 B8 B4 -98.8(2) . . . . ?
B2 B3 B8 B7 37.36(19) . . . . ?
B2 B3 B8 B9 -62.1(2) . . . . ?
B2 B3 B8 B10 1.2(3) . . . . ?
B2 B6 B7 B3 37.67(19) . . . . ?
B2 B6 B7 B8 100.6(2) . . . . ?
B2 B6 B7 B10 139.5(2) . . . . ?
B2 B6 B10 B5 103.0(2) . . . . ?
B2 B6 B10 B7 -36.29(19) . . . . ?
B2 B6 B10 B8 2.0(3) . . . . ?
B2 B6 B10 B9 65.0(2) . . . . ?
B2 B7 B8 B3 -37.58(19) . . . . ?
B2 B7 B8 B4 1.7(3) . . . . ?
B2 B7 B8 B9 65.4(2) . . . . ?
B2 B7 B8 B10 101.4(2) . . . . ?
B2 B7 B10 B5 -0.5(3) . . . . ?
B2 B7 B10 B6 36.09(19) . . . . ?
B2 B7 B10 B8 -100.9(2) . . . . ?
B2 B7 B10 B9 -64.6(2) . . . . ?
B3 C1 C2 C2 145.2(3) . . . 3_666 ?
B3 C1 C2 B1 -108.0(2) . . . . ?
B3 C1 C2 B4 39.60(18) . . . . ?
B3 C1 C2 B5 -68.1(2) . . . . ?
B3 C1 C2 B9 -0.8(2) . . . . ?
B3 C1 B1 C2 96.9(2) . . . . ?
B3 C1 B1 B2 -40.04(19) . . . . ?
B3 C1 B1 B5 59.1(3) . . . . ?
B3 C1 B1 B6 -3.0(3) . . . . ?
B3 C1 B2 B1 139.3(2) . . . . ?
B3 C1 B2 B6 101.2(2) . . . . ?
B3 C1 B2 B7 37.78(19) . . . . ?
B3 C1 B4 C2 -137.25(19) . . . . ?
B3 C1 B4 B8 -37.02(18) . . . . ?
B3 C1 B4 B9 -99.3(2) . . . . ?
B3 B2 B6 B1 99.2(2) . . . . ?
B3 B2 B6 B5 62.4(2) . . . . ?
B3 B2 B6 B7 -37.28(18) . . . . ?
B3 B2 B6 B10 -1.3(3) . . . . ?
B3 B2 B7 B6 138.1(2) . . . . ?
B3 B2 B7 B8 37.13(19) . . . . ?
B3 B2 B7 B10 101.6(2) . . . . ?
B3 B4 B8 B7 -38.89(19) . . . . ?
B3 B4 B8 B9 -139.6(2) . . . . ?
B3 B4 B8 B10 -101.1(2) . . . . ?
B3 B4 B9 C2 -102.1(2) . . . . ?
B3 B4 B9 B5 -66.3(2) . . . . ?
B3 B4 B9 B8 35.59(18) . . . . ?
B3 B4 B9 B10 -3.6(3) . . . . ?
B3 B7 B8 B4 39.27(18) . . . . ?
B3 B7 B8 B9 102.9(2) . . . . ?
B3 B7 B8 B10 139.0(2) . . . . ?
B3 B7 B10 B5 63.8(3) . . . . ?
B3 B7 B10 B6 100.4(2) . . . . ?
B3 B7 B10 B8 -36.66(18) . . . . ?
B3 B7 B10 B9 -0.4(3) . . . . ?
B3 B8 B9 C2 0.6(3) . . . . ?
B3 B8 B9 B4 -36.88(19) . . . . ?
B3 B8 B9 B5 62.0(2) . . . . ?
B3 B8 B9 B10 99.4(2) . . . . ?
B3 B8 B10 B5 -65.1(2) . . . . ?
B3 B8 B10 B6 -2.0(3) . . . . ?
B3 B8 B10 B7 36.54(18) . . . . ?
B3 B8 B10 B9 -102.9(2) . . . . ?
B4 C1 C2 C2 105.6(3) . . . 3_666 ?
B4 C1 C2 B1 -147.58(19) . . . . ?
B4 C1 C2 B5 -107.7(2) . . . . ?
B4 C1 C2 B9 -40.40(18) . . . . ?
B4 C1 B1 C2 28.55(17) . . . . ?
B4 C1 B1 B2 -108.4(2) . . . . ?
B4 C1 B1 B5 -9.2(2) . . . . ?
B4 C1 B1 B6 -71.4(2) . . . . ?
B4 C1 B2 B1 99.8(2) . . . . ?
B4 C1 B2 B3 -39.46(19) . . . . ?
B4 C1 B2 B6 61.7(2) . . . . ?
B4 C1 B2 B7 -1.7(3) . . . . ?
B4 C1 B3 B2 139.5(2) . . . . ?
B4 C1 B3 B7 101.6(2) . . . . ?
B4 C1 B3 B8 38.21(18) . . . . ?
B4 C2 B1 C1 -28.44(17) . . . . ?
B4 C2 B1 B2 8.9(2) . . . . ?
B4 C2 B1 B5 108.0(2) . . . . ?
B4 C2 B1 B6 70.6(2) . . . . ?
B4 C2 B5 B1 -98.9(2) . . . . ?
B4 C2 B5 B6 -60.6(2) . . . . ?
B4 C2 B5 B9 40.01(19) . . . . ?
B4 C2 B5 B10 2.6(3) . . . . ?
B4 C2 B9 B5 -138.7(2) . . . . ?
B4 C2 B9 B8 -37.69(18) . . . . ?
B4 C2 B9 B10 -101.4(2) . . . . ?
B4 B3 B7 B2 99.2(2) . . . . ?
B4 B3 B7 B6 62.0(2) . . . . ?
B4 B3 B7 B8 -39.11(18) . . . . ?
B4 B3 B7 B10 -1.9(3) . . . . ?
B4 B3 B8 B7 136.2(2) . . . . ?
B4 B3 B8 B9 36.73(19) . . . . ?
B4 B3 B8 B10 100.0(2) . . . . ?
B4 B8 B9 C2 37.44(18) . . . . ?
B4 B8 B9 B5 98.8(2) . . . . ?
B4 B8 B9 B10 136.3(2) . . . . ?
B4 B8 B10 B5 -1.1(3) . . . . ?
B4 B8 B10 B6 62.0(2) . . . . ?
B4 B8 B10 B7 100.5(2) . . . . ?
B4 B8 B10 B9 -38.90(19) . . . . ?
B4 B9 B10 B5 -99.1(2) . . . . ?
B4 B9 B10 B6 -61.5(2) . . . . ?
B4 B9 B10 B7 2.5(3) . . . . ?
B4 B9 B10 B8 38.90(18) . . . . ?
B5 C2 B1 C1 -136.44(19) . . . . ?
B5 C2 B1 B2 -99.1(2) . . . . ?
B5 C2 B1 B6 -37.40(18) . . . . ?
B5 C2 B4 C1 95.9(2) . . . . ?
B5 C2 B4 B3 58.6(2) . . . . ?
B5 C2 B4 B8 -3.3(3) . . . . ?
B5 C2 B4 B9 -40.28(19) . . . . ?
B5 C2 B9 B4 138.7(2) . . . . ?
B5 C2 B9 B8 101.1(2) . . . . ?
B5 C2 B9 B10 37.38(19) . . . . ?
B5 B1 B2 C1 -101.4(2) . . . . ?
B5 B1 B2 B3 -65.9(2) . . . . ?
B5 B1 B2 B6 35.71(19) . . . . ?
B5 B1 B2 B7 -3.3(3) . . . . ?
B5 B1 B6 B2 -139.7(2) . . . . ?
B5 B1 B6 B7 -100.9(2) . . . . ?
B5 B1 B6 B10 -38.34(18) . . . . ?
B5 B6 B7 B2 -103.1(2) . . . . ?
B5 B6 B7 B3 -65.4(2) . . . . ?
B5 B6 B7 B8 -2.5(3) . . . . ?
B5 B6 B7 B10 36.41(19) . . . . ?
B5 B6 B10 B7 -139.2(2) . . . . ?
B5 B6 B10 B8 -100.9(2) . . . . ?
B5 B6 B10 B9 -37.92(18) . . . . ?
B5 B9 B10 B6 37.60(18) . . . . ?
B5 B9 B10 B7 101.6(2) . . . . ?
B5 B9 B10 B8 138.0(2) . . . . ?
B6 B1 B2 C1 -137.1(2) . . . . ?
B6 B1 B2 B3 -101.7(2) . . . . ?
B6 B1 B2 B7 -39.05(19) . . . . ?
B6 B1 B5 C2 137.0(2) . . . . ?
B6 B1 B5 B9 101.4(2) . . . . ?
B6 B1 B5 B10 38.55(19) . . . . ?
B6 B2 B3 C1 -99.1(2) . . . . ?
B6 B2 B3 B4 -63.4(2) . . . . ?
B6 B2 B3 B7 37.73(19) . . . . ?
B6 B2 B3 B8 0.1(3) . . . . ?
B6 B2 B7 B3 -138.1(2) . . . . ?
B6 B2 B7 B8 -101.0(2) . . . . ?
B6 B2 B7 B10 -36.47(19) . . . . ?
B6 B5 B9 C2 99.6(2) . . . . ?
B6 B5 B9 B4 63.3(2) . . . . ?
B6 B5 B9 B8 0.1(2) . . . . ?
B6 B5 B9 B10 -37.82(19) . . . . ?
B6 B5 B10 B7 36.8(2) . . . . ?
B6 B5 B10 B8 100.4(2) . . . . ?
B6 B5 B10 B9 137.8(2) . . . . ?
B6 B7 B8 B3 -100.4(2) . . . . ?
B6 B7 B8 B4 -61.2(2) . . . . ?
B6 B7 B8 B9 2.5(3) . . . . ?
B6 B7 B8 B10 38.59(18) . . . . ?
B6 B7 B10 B5 -36.55(19) . . . . ?
B6 B7 B10 B8 -137.0(2) . . . . ?
B6 B7 B10 B9 -100.7(2) . . . . ?
B7 B2 B3 C1 -136.8(2) . . . . ?
B7 B2 B3 B4 -101.2(2) . . . . ?
B7 B2 B3 B8 -37.65(19) . . . . ?
B7 B2 B6 B1 136.4(2) . . . . ?
B7 B2 B6 B5 99.7(2) . . . . ?
B7 B2 B6 B10 35.97(19) . . . . ?
B7 B3 B4 C1 -97.9(2) . . . . ?
B7 B3 B4 C2 -57.3(2) . . . . ?
B7 B3 B4 B8 39.22(19) . . . . ?
B7 B3 B4 B9 3.4(3) . . . . ?
B7 B3 B8 B4 -136.2(2) . . . . ?
B7 B3 B8 B9 -99.5(2) . . . . ?
B7 B3 B8 B10 -36.20(18) . . . . ?
B7 B6 B10 B5 139.2(2) . . . . ?
B7 B6 B10 B8 38.30(18) . . . . ?
B7 B6 B10 B9 101.3(2) . . . . ?
B7 B8 B9 C2 -63.0(2) . . . . ?
B7 B8 B9 B4 -100.5(2) . . . . ?
B7 B8 B9 B5 -1.6(2) . . . . ?
B7 B8 B9 B10 35.87(18) . . . . ?
B7 B8 B10 B5 -101.6(2) . . . . ?
B7 B8 B10 B6 -38.51(18) . . . . ?
B7 B8 B10 B9 -139.4(2) . . . . ?
B8 B3 B4 C1 -137.1(2) . . . . ?
B8 B3 B4 C2 -96.5(2) . . . . ?
B8 B3 B4 B9 -35.84(18) . . . . ?
B8 B3 B7 B2 138.3(2) . . . . ?
B8 B3 B7 B6 101.1(2) . . . . ?
B8 B3 B7 B10 37.24(19) . . . . ?
B8 B4 B9 C2 -137.7(2) . . . . ?
B8 B4 B9 B5 -101.9(2) . . . . ?
B8 B4 B9 B10 -39.20(19) . . . . ?
B8 B7 B10 B5 100.5(2) . . . . ?
B8 B7 B10 B6 137.0(2) . . . . ?
B8 B7 B10 B9 36.28(18) . . . . ?
B8 B9 B10 B5 -138.0(2) . . . . ?
B8 B9 B10 B6 -100.4(2) . . . . ?
B8 B9 B10 B7 -36.42(19) . . . . ?
B9 C2 B1 C1 -96.4(2) . . . . ?
B9 C2 B1 B2 -59.1(2) . . . . ?
B9 C2 B1 B5 40.06(19) . . . . ?
B9 C2 B1 B6 2.7(3) . . . . ?
B9 C2 B4 C1 136.18(19) . . . . ?
B9 C2 B4 B3 98.9(2) . . . . ?
B9 C2 B4 B8 36.98(18) . . . . ?
B9 C2 B5 B1 -138.9(2) . . . . ?
B9 C2 B5 B6 -100.6(2) . . . . ?
B9 C2 B5 B10 -37.40(19) . . . . ?
B9 B4 B8 B3 139.6(2) . . . . ?
B9 B4 B8 B7 100.7(2) . . . . ?
B9 B4 B8 B10 38.54(19) . . . . ?
B9 B5 B6 B1 -99.3(2) . . . . ?
B9 B5 B6 B2 -62.4(2) . . . . ?
B9 B5 B6 B7 1.4(3) . . . . ?
B9 B5 B6 B10 37.59(18) . . . . ?
B9 B5 B10 B6 -137.8(2) . . . . ?
B9 B5 B10 B7 -101.0(2) . . . . ?
B9 B5 B10 B8 -37.40(19) . . . . ?
B9 B8 B10 B5 37.77(19) . . . . ?
B9 B8 B10 B6 100.9(2) . . . . ?
B9 B8 B10 B7 139.4(2) . . . . ?
B10 B5 B6 B1 -136.9(2) . . . . ?
B10 B5 B6 B2 -99.9(2) . . . . ?
B10 B5 B6 B7 -36.14(19) . . . . ?
B10 B5 B9 C2 137.5(2) . . . . ?
B10 B5 B9 B4 101.1(2) . . . . ?
B10 B5 B9 B8 37.92(18) . . . . ?
B10 B6 B7 B2 -139.5(2) . . . . ?
B10 B6 B7 B3 -101.8(2) . . . . ?
B10 B6 B7 B8 -38.86(18) . . . . ?
B10 B7 B8 B3 -139.0(2) . . . . ?
B10 B7 B8 B4 -99.8(2) . . . . ?
B10 B7 B8 B9 -36.08(18) . . . . ?
B10 B8 B9 C2 -98.9(2) . . . . ?
B10 B8 B9 B4 -136.3(2) . . . . ?
B10 B8 B9 B5 -37.48(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jrxr_02_soa
_database_code_depnum_ccdc_archive 'CCDC 2314228'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H26 B20 S2'
_chemical_formula_sum            'C6 H26 B20 S2'
_chemical_formula_weight         378.59
_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'
S S 0.1246 0.1234 '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                   6.9280(5)
_cell_length_b                   8.0128(6)
_cell_length_c                   10.0978(7)
_cell_angle_alpha                79.295(2)
_cell_angle_beta                 70.057(2)
_cell_angle_gamma                70.854(2)
_cell_volume                     496.07(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.035
_cell_measurement_theta_min      2.700
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.2721
_exptl_absorpt_correction_T_min  0.2244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1460 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.8247.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.068
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PHOTON-II
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3876
_reflns_number_total             4378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.101
_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)+(0.0398P)²+0.0619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S1 S 0.61558(3) 0.27086(2) 0.22757(2) 0.01520(5) Uani 1 1 d . . . . .
C1 C 0.52693(11) 0.49539(9) 0.26072(7) 0.01252(11) Uani 1 1 d . . . . .
C2 C 0.47555(10) 0.56932(8) 0.44074(6) 0.01001(10) Uani 1 1 d . . . . .
C3 C 0.89473(12) 0.23526(10) 0.12898(8) 0.01860(13) Uani 1 1 d . . . . .
H3A H 0.971145 0.254434 0.187921 0.031(3) Uiso 1 1 calc R . . . .
H3B H 0.908774 0.318505 0.044229 0.039(4) Uiso 1 1 calc R . . . .
H3C H 0.956191 0.113476 0.101125 0.037(4) Uiso 1 1 calc R . . . .
B1 B 0.68483(12) 0.60142(9) 0.29520(7) 0.01142(11) Uani 1 1 d . . . . .
H1 H 0.8504(18) 0.5243(15) 0.2915(12) 0.022(3) Uiso 1 1 d . . . . .
B2 B 0.59794(12) 0.65517(10) 0.13941(8) 0.01352(12) Uani 1 1 d . . . . .
H2 H 0.7174(19) 0.6124(15) 0.0413(12) 0.022(3) Uiso 1 1 d . . . . .
B3 B 0.33315(13) 0.63359(11) 0.19335(8) 0.01434(12) Uani 1 1 d . . . . .
H3 H 0.2767(19) 0.5720(16) 0.1355(13) 0.025(3) Uiso 1 1 d . . . . .
B4 B 0.27358(12) 0.56445(10) 0.37835(7) 0.01207(11) Uani 1 1 d . . . . .
H4 H 0.1923(19) 0.4695(15) 0.4232(12) 0.024(3) Uiso 1 1 d . . . . .
B5 B 0.52072(12) 0.76957(9) 0.41344(7) 0.01179(12) Uani 1 1 d . . . . .
H5 H 0.5938(19) 0.7966(16) 0.4772(13) 0.025(3) Uiso 1 1 d . . . . .
B6 B 0.59393(12) 0.82607(10) 0.22854(8) 0.01296(12) Uani 1 1 d . . . . .
H6 H 0.7084(19) 0.9018(15) 0.1783(12) 0.021(3) Uiso 1 1 d . . . . .
B7 B 0.37115(13) 0.84712(10) 0.16911(8) 0.01505(13) Uani 1 1 d . . . . .
H7 H 0.332(2) 0.9344(18) 0.0853(14) 0.032(3) Uiso 1 1 d . . . . .
B8 B 0.16635(12) 0.78980(10) 0.31694(8) 0.01407(12) Uani 1 1 d . . . . .
H8 H -0.005(2) 0.8454(17) 0.3294(13) 0.029(3) Uiso 1 1 d . . . . .
B9 B 0.25634(12) 0.74535(9) 0.46792(7) 0.01200(12) Uani 1 1 d . . . . .
H9 H 0.152(2) 0.7585(16) 0.5715(13) 0.027(3) Uiso 1 1 d . . . . .
B10 B 0.32427(12) 0.91558(10) 0.33658(8) 0.01400(12) Uani 1 1 d . . . . .
H10 H 0.261(2) 1.0506(17) 0.3615(13) 0.029(3) Uiso 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
S1 C1 1.7563(7) . ?
S1 C3 1.8008(8) . ?
C1 C2 1.8981(9) . ?
C1 B1 1.7376(10) . ?
C1 B2 1.6737(10) . ?
C1 B3 1.6910(10) . ?
C1 B4 1.7271(10) . ?
C2 C2 1.5221(12) 2_666 ?
C2 B1 1.7259(9) . ?
C2 B4 1.7328(9) . ?
C2 B5 1.6896(10) . ?
C2 B9 1.6809(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B1 H1 1.102(11) . ?
B1 B2 1.8019(10) . ?
B1 B5 1.7889(10) . ?
B1 B6 1.7847(10) . ?
B2 H2 1.079(11) . ?
B2 B3 1.7842(11) . ?
B2 B6 1.7612(11) . ?
B2 B7 1.7858(11) . ?
B3 H3 1.062(12) . ?
B3 B4 1.7907(10) . ?
B3 B7 1.7756(11) . ?
B3 B8 1.7627(11) . ?
B4 H4 1.039(12) . ?
B4 B8 1.7931(10) . ?
B4 B9 1.7981(10) . ?
B5 H5 1.031(13) . ?
B5 B6 1.7717(10) . ?
B5 B9 1.7892(10) . ?
B5 B10 1.7783(10) . ?
B6 H6 1.087(11) . ?
B6 B7 1.7873(11) . ?
B6 B10 1.7934(11) . ?
B7 H7 1.044(13) . ?
B7 B8 1.7834(11) . ?
B7 B10 1.7662(11) . ?
B8 H8 1.096(13) . ?
B8 B9 1.7723(10) . ?
B8 B10 1.7882(11) . ?
B9 H9 1.050(12) . ?
B9 B10 1.7789(10) . ?
B10 H10 1.068(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 103.84(3) . . ?
S1 C1 C2 122.41(4) . . ?
B1 C1 S1 123.15(5) . . ?
B1 C1 C2 56.47(4) . . ?
B2 C1 S1 123.13(5) . . ?
B2 C1 C2 107.33(5) . . ?
B2 C1 B1 63.74(4) . . ?
B2 C1 B3 64.04(4) . . ?
B2 C1 B4 113.84(5) . . ?
B3 C1 S1 118.23(5) . . ?
B3 C1 C2 107.10(5) . . ?
B3 C1 B1 113.90(5) . . ?
B3 C1 B4 63.18(4) . . ?
B4 C1 S1 115.51(4) . . ?
B4 C1 C2 56.88(4) . . ?
B4 C1 B1 106.83(5) . . ?
C2 C2 C1 119.29(6) 2_666 . ?
C2 C2 B1 118.92(6) 2_666 . ?
C2 C2 B4 117.11(6) 2_666 . ?
C2 C2 B5 123.86(6) 2_666 . ?
C2 C2 B9 122.49(6) 2_666 . ?
B1 C2 C1 57.06(4) . . ?
B1 C2 B4 107.09(5) . . ?
B4 C2 C1 56.58(4) . . ?
B5 C2 C1 107.24(4) . . ?
B5 C2 B1 63.16(4) . . ?
B5 C2 B4 113.95(5) . . ?
B9 C2 C1 107.26(4) . . ?
B9 C2 B1 113.89(5) . . ?
B9 C2 B4 63.55(4) . . ?
B9 C2 B5 64.13(4) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 B1 H1 117.7(6) . . ?
C1 B1 B2 56.40(4) . . ?
C1 B1 B5 110.12(5) . . ?
C1 B1 B6 104.20(5) . . ?
C2 B1 C1 66.46(4) . . ?
C2 B1 H1 119.4(6) . . ?
C2 B1 B2 109.44(5) . . ?
C2 B1 B5 57.43(4) . . ?
C2 B1 B6 105.08(5) . . ?
B2 B1 H1 121.8(6) . . ?
B5 B1 H1 124.2(6) . . ?
B5 B1 B2 107.58(5) . . ?
B6 B1 H1 127.5(6) . . ?
B6 B1 B2 58.82(4) . . ?
B6 B1 B5 59.44(4) . . ?
C1 B2 B1 59.86(4) . . ?
C1 B2 H2 116.5(6) . . ?
C1 B2 B3 58.45(4) . . ?
C1 B2 B6 108.01(5) . . ?
C1 B2 B7 106.43(5) . . ?
B1 B2 H2 116.8(6) . . ?
B3 B2 B1 106.53(5) . . ?
B3 B2 H2 123.7(6) . . ?
B3 B2 B7 59.65(4) . . ?
B6 B2 B1 60.10(4) . . ?
B6 B2 H2 123.7(6) . . ?
B6 B2 B3 108.11(5) . . ?
B6 B2 B7 60.51(4) . . ?
B7 B2 B1 107.49(5) . . ?
B7 B2 H2 129.2(6) . . ?
C1 B3 B2 57.51(4) . . ?
C1 B3 H3 114.8(6) . . ?
C1 B3 B4 59.40(4) . . ?
C1 B3 B7 106.14(5) . . ?
C1 B3 B8 107.84(5) . . ?
B2 B3 H3 124.2(6) . . ?
B2 B3 B4 105.72(5) . . ?
B4 B3 H3 114.8(7) . . ?
B7 B3 B2 60.22(4) . . ?
B7 B3 H3 131.5(7) . . ?
B7 B3 B4 107.80(5) . . ?
B8 B3 B2 108.28(6) . . ?
B8 B3 H3 124.3(6) . . ?
B8 B3 B4 60.60(4) . . ?
B8 B3 B7 60.53(4) . . ?
C1 B4 C2 66.54(4) . . ?
C1 B4 B3 57.43(4) . . ?
C1 B4 H4 117.2(6) . . ?
C1 B4 B8 104.92(5) . . ?
C1 B4 B9 109.82(5) . . ?
C2 B4 B3 110.17(5) . . ?
C2 B4 H4 119.2(6) . . ?
C2 B4 B8 104.72(5) . . ?
C2 B4 B9 56.82(4) . . ?
B3 B4 H4 121.5(7) . . ?
B3 B4 B8 58.93(4) . . ?
B3 B4 B9 107.50(5) . . ?
B8 B4 H4 127.7(6) . . ?
B8 B4 B9 59.14(4) . . ?
B9 B4 H4 124.6(7) . . ?
C2 B5 B1 59.41(4) . . ?
C2 B5 H5 118.0(7) . . ?
C2 B5 B6 107.23(5) . . ?
C2 B5 B9 57.70(4) . . ?
C2 B5 B10 105.90(5) . . ?
B1 B5 H5 115.5(7) . . ?
B1 B5 B9 105.89(5) . . ?
B6 B5 B1 60.16(4) . . ?
B6 B5 H5 122.0(7) . . ?
B6 B5 B9 107.88(5) . . ?
B6 B5 B10 60.69(4) . . ?
B9 B5 H5 126.1(7) . . ?
B10 B5 B1 107.78(5) . . ?
B10 B5 H5 129.3(7) . . ?
B10 B5 B9 59.82(4) . . ?
B1 B6 H6 119.6(6) . . ?
B1 B6 B7 108.18(5) . . ?
B1 B6 B10 107.30(5) . . ?
B2 B6 B1 61.08(4) . . ?
B2 B6 B5 110.19(5) . . ?
B2 B6 H6 118.8(6) . . ?
B2 B6 B7 60.43(4) . . ?
B2 B6 B10 108.15(5) . . ?
B5 B6 B1 60.40(4) . . ?
B5 B6 H6 121.2(6) . . ?
B5 B6 B7 108.09(5) . . ?
B5 B6 B10 59.84(4) . . ?
B7 B6 H6 123.0(6) . . ?
B7 B6 B10 59.11(4) . . ?
B10 B6 H6 124.8(6) . . ?
B2 B7 B6 59.07(4) . . ?
B2 B7 H7 121.4(7) . . ?
B3 B7 B2 60.13(4) . . ?
B3 B7 B6 107.34(5) . . ?
B3 B7 H7 118.7(8) . . ?
B3 B7 B8 59.38(4) . . ?
B6 B7 H7 124.9(7) . . ?
B8 B7 B2 107.30(5) . . ?
B8 B7 B6 107.78(5) . . ?
B8 B7 H7 120.7(7) . . ?
B10 B7 B2 108.27(5) . . ?
B10 B7 B3 108.51(5) . . ?
B10 B7 B6 60.62(4) . . ?
B10 B7 H7 123.3(7) . . ?
B10 B7 B8 60.50(4) . . ?
B3 B8 B4 60.47(4) . . ?
B3 B8 B7 60.09(4) . . ?
B3 B8 H8 121.5(7) . . ?
B3 B8 B9 109.91(5) . . ?
B3 B8 B10 108.10(5) . . ?
B4 B8 H8 120.9(7) . . ?
B7 B8 B4 107.36(5) . . ?
B7 B8 H8 123.9(7) . . ?
B7 B8 B10 59.27(4) . . ?
B9 B8 B4 60.57(4) . . ?
B9 B8 B7 108.02(5) . . ?
B9 B8 H8 119.4(7) . . ?
B9 B8 B10 59.95(4) . . ?
B10 B8 B4 107.33(5) . . ?
B10 B8 H8 122.6(7) . . ?
C2 B9 B4 59.63(4) . . ?
C2 B9 B5 58.17(4) . . ?
C2 B9 B8 107.89(5) . . ?
C2 B9 H9 117.5(7) . . ?
C2 B9 B10 106.25(5) . . ?
B4 B9 H9 117.5(7) . . ?
B5 B9 B4 106.25(5) . . ?
B5 B9 H9 123.8(7) . . ?
B8 B9 B4 60.29(4) . . ?
B8 B9 B5 108.13(5) . . ?
B8 B9 H9 123.3(7) . . ?
B8 B9 B10 60.47(4) . . ?
B10 B9 B4 107.52(5) . . ?
B10 B9 B5 59.78(4) . . ?
B10 B9 H9 128.3(7) . . ?
B5 B10 B6 59.47(4) . . ?
B5 B10 B8 107.91(5) . . ?
B5 B10 B9 60.40(4) . . ?
B5 B10 H10 118.9(7) . . ?
B6 B10 H10 122.7(7) . . ?
B7 B10 B5 108.74(5) . . ?
B7 B10 B6 60.27(4) . . ?
B7 B10 B8 60.23(4) . . ?
B7 B10 B9 108.49(5) . . ?
B7 B10 H10 123.8(7) . . ?
B8 B10 B6 107.30(5) . . ?
B8 B10 H10 123.4(7) . . ?
B9 B10 B6 107.38(5) . . ?
B9 B10 B8 59.58(4) . . ?
B9 B10 H10 119.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C2 3.58(9) . . . 2_666 ?
S1 C1 C2 B1 110.88(5) . . . . ?
S1 C1 C2 B4 -101.24(5) . . . . ?
S1 C1 C2 B5 151.03(5) . . . . ?
S1 C1 C2 B9 -141.43(5) . . . . ?
S1 C1 B1 C2 -109.58(5) . . . . ?
S1 C1 B1 B2 113.93(6) . . . . ?
S1 C1 B1 B5 -147.86(5) . . . . ?
S1 C1 B1 B6 149.91(5) . . . . ?
S1 C1 B2 B1 -113.96(6) . . . . ?
S1 C1 B2 B3 108.09(6) . . . . ?
S1 C1 B2 B6 -151.32(5) . . . . ?
S1 C1 B2 B7 145.03(5) . . . . ?
S1 C1 B3 B2 -115.38(5) . . . . ?
S1 C1 B3 B4 106.04(5) . . . . ?
S1 C1 B3 B7 -152.50(5) . . . . ?
S1 C1 B3 B8 143.91(5) . . . . ?
S1 C1 B4 C2 113.43(5) . . . . ?
S1 C1 B4 B3 -110.24(5) . . . . ?
S1 C1 B4 B8 -146.72(4) . . . . ?
S1 C1 B4 B9 151.19(4) . . . . ?
C1 C2 B1 B2 37.46(4) . . . . ?
C1 C2 B1 B5 136.35(5) . . . . ?
C1 C2 B1 B6 99.19(5) . . . . ?
C1 C2 B4 B3 -38.31(5) . . . . ?
C1 C2 B4 B8 -100.15(5) . . . . ?
C1 C2 B4 B9 -136.50(5) . . . . ?
C1 C2 B5 B1 -37.34(4) . . . . ?
C1 C2 B5 B6 0.62(6) . . . . ?
C1 C2 B5 B9 101.23(5) . . . . ?
C1 C2 B5 B10 64.22(6) . . . . ?
C1 C2 B9 B4 36.99(4) . . . . ?
C1 C2 B9 B5 -101.20(5) . . . . ?
C1 C2 B9 B8 -0.57(6) . . . . ?
C1 C2 B9 B10 -64.12(6) . . . . ?
C1 B1 B2 B3 36.54(5) . . . . ?
C1 B1 B2 B6 138.27(5) . . . . ?
C1 B1 B2 B7 99.21(6) . . . . ?
C1 B1 B5 C2 42.37(5) . . . . ?
C1 B1 B5 B6 -94.99(5) . . . . ?
C1 B1 B5 B9 6.82(6) . . . . ?
C1 B1 B5 B10 -55.94(6) . . . . ?
C1 B1 B6 B2 -34.88(5) . . . . ?
C1 B1 B6 B5 105.23(5) . . . . ?
C1 B1 B6 B7 4.32(6) . . . . ?
C1 B1 B6 B10 66.69(6) . . . . ?
C1 B2 B3 B4 36.26(5) . . . . ?
C1 B2 B3 B7 138.09(5) . . . . ?
C1 B2 B3 B8 99.90(5) . . . . ?
C1 B2 B6 B1 37.25(5) . . . . ?
C1 B2 B6 B5 0.80(7) . . . . ?
C1 B2 B6 B7 -99.08(6) . . . . ?
C1 B2 B6 B10 -62.91(6) . . . . ?
C1 B2 B7 B3 -36.40(5) . . . . ?
C1 B2 B7 B6 101.75(5) . . . . ?
C1 B2 B7 B8 1.02(7) . . . . ?
C1 B2 B7 B10 64.90(7) . . . . ?
C1 B3 B4 C2 42.44(5) . . . . ?
C1 B3 B4 B8 137.87(6) . . . . ?
C1 B3 B4 B9 102.74(5) . . . . ?
C1 B3 B7 B2 35.91(5) . . . . ?
C1 B3 B7 B6 -0.93(7) . . . . ?
C1 B3 B7 B8 -101.70(5) . . . . ?
C1 B3 B7 B10 -64.98(6) . . . . ?
C1 B3 B8 B4 -37.34(5) . . . . ?
C1 B3 B8 B7 98.84(6) . . . . ?
C1 B3 B8 B9 -1.02(7) . . . . ?
C1 B3 B8 B10 62.75(6) . . . . ?
C1 B4 B8 B3 35.80(5) . . . . ?
C1 B4 B8 B7 -3.17(7) . . . . ?
C1 B4 B8 B9 -104.45(5) . . . . ?
C1 B4 B8 B10 -65.57(6) . . . . ?
C1 B4 B9 C2 -42.16(5) . . . . ?
C1 B4 B9 B5 -6.00(6) . . . . ?
C1 B4 B9 B8 95.94(5) . . . . ?
C1 B4 B9 B10 56.76(6) . . . . ?
C2 C1 B1 B2 -136.49(5) . . . . ?
C2 C1 B1 B5 -38.28(4) . . . . ?
C2 C1 B1 B6 -100.51(5) . . . . ?
C2 C1 B2 B1 36.96(4) . . . . ?
C2 C1 B2 B3 -100.99(5) . . . . ?
C2 C1 B2 B6 -0.40(6) . . . . ?
C2 C1 B2 B7 -64.05(6) . . . . ?
C2 C1 B3 B2 101.35(5) . . . . ?
C2 C1 B3 B4 -37.23(4) . . . . ?
C2 C1 B3 B7 64.22(6) . . . . ?
C2 C1 B3 B8 0.64(7) . . . . ?
C2 C1 B4 B3 136.33(5) . . . . ?
C2 C1 B4 B8 99.85(5) . . . . ?
C2 C1 B4 B9 37.76(4) . . . . ?
C2 C2 B1 C1 107.94(7) 2_666 . . . ?
C2 C2 B1 B2 145.40(7) 2_666 . . . ?
C2 C2 B1 B5 -115.71(8) 2_666 . . . ?
C2 C2 B1 B6 -152.87(7) 2_666 . . . ?
C2 C2 B4 C1 -108.71(7) 2_666 . . . ?
C2 C2 B4 B3 -147.02(7) 2_666 . . . ?
C2 C2 B4 B8 151.14(6) 2_666 . . . ?
C2 C2 B4 B9 114.79(7) 2_666 . . . ?
C2 C2 B5 B1 108.26(8) 2_666 . . . ?
C2 C2 B5 B6 146.22(7) 2_666 . . . ?
C2 C2 B5 B9 -113.17(8) 2_666 . . . ?
C2 C2 B5 B10 -150.18(7) 2_666 . . . ?
C2 C2 B9 B4 -106.65(8) 2_666 . . . ?
C2 C2 B9 B5 115.17(8) 2_666 . . . ?
C2 C2 B9 B8 -144.21(7) 2_666 . . . ?
C2 C2 B9 B10 152.24(7) 2_666 . . . ?
C2 B1 B2 C1 -42.02(5) . . . . ?
C2 B1 B2 B3 -5.48(7) . . . . ?
C2 B1 B2 B6 96.25(5) . . . . ?
C2 B1 B2 B7 57.19(6) . . . . ?
C2 B1 B5 B6 -137.37(5) . . . . ?
C2 B1 B5 B9 -35.55(4) . . . . ?
C2 B1 B5 B10 -98.32(5) . . . . ?
C2 B1 B6 B2 -103.88(5) . . . . ?
C2 B1 B6 B5 36.24(5) . . . . ?
C2 B1 B6 B7 -64.67(6) . . . . ?
C2 B1 B6 B10 -2.30(6) . . . . ?
C2 B4 B8 B3 104.95(5) . . . . ?
C2 B4 B8 B7 65.98(6) . . . . ?
C2 B4 B8 B9 -35.31(5) . . . . ?
C2 B4 B8 B10 3.58(6) . . . . ?
C2 B4 B9 B5 36.16(4) . . . . ?
C2 B4 B9 B8 138.10(5) . . . . ?
C2 B4 B9 B10 98.92(5) . . . . ?
C2 B5 B6 B1 -37.62(5) . . . . ?
C2 B5 B6 B2 -0.89(7) . . . . ?
C2 B5 B6 B7 63.44(6) . . . . ?
C2 B5 B6 B10 98.91(5) . . . . ?
C2 B5 B9 B4 -36.81(4) . . . . ?
C2 B5 B9 B8 -100.21(5) . . . . ?
C2 B5 B9 B10 -137.95(5) . . . . ?
C2 B5 B10 B6 -101.14(5) . . . . ?
C2 B5 B10 B7 -65.03(6) . . . . ?
C2 B5 B10 B8 -1.23(6) . . . . ?
C2 B5 B10 B9 36.06(5) . . . . ?
C2 B9 B10 B5 -36.35(5) . . . . ?
C2 B9 B10 B6 1.47(7) . . . . ?
C2 B9 B10 B7 65.16(6) . . . . ?
C2 B9 B10 B8 101.69(5) . . . . ?
C3 S1 C1 C2 -104.59(5) . . . . ?
C3 S1 C1 B1 -36.10(6) . . . . ?
C3 S1 C1 B2 42.08(6) . . . . ?
C3 S1 C1 B3 118.03(5) . . . . ?
C3 S1 C1 B4 -170.11(5) . . . . ?
B1 C1 C2 C2 -107.30(8) . . . 2_666 ?
B1 C1 C2 B4 147.88(5) . . . . ?
B1 C1 C2 B5 40.16(5) . . . . ?
B1 C1 C2 B9 107.69(5) . . . . ?
B1 C1 B2 B3 -137.95(5) . . . . ?
B1 C1 B2 B6 -37.36(5) . . . . ?
B1 C1 B2 B7 -101.01(5) . . . . ?
B1 C1 B3 B2 41.07(5) . . . . ?
B1 C1 B3 B4 -97.51(6) . . . . ?
B1 C1 B3 B7 3.94(7) . . . . ?
B1 C1 B3 B8 -59.64(7) . . . . ?
B1 C1 B4 C2 -27.58(4) . . . . ?
B1 C1 B4 B3 108.74(5) . . . . ?
B1 C1 B4 B8 72.26(6) . . . . ?
B1 C1 B4 B9 10.18(6) . . . . ?
B1 C2 B4 C1 27.83(5) . . . . ?
B1 C2 B4 B3 -10.48(6) . . . . ?
B1 C2 B4 B8 -72.32(6) . . . . ?
B1 C2 B4 B9 -108.67(5) . . . . ?
B1 C2 B5 B6 37.96(5) . . . . ?
B1 C2 B5 B9 138.58(5) . . . . ?
B1 C2 B5 B10 101.56(5) . . . . ?
B1 C2 B9 B4 97.97(5) . . . . ?
B1 C2 B9 B5 -40.21(5) . . . . ?
B1 C2 B9 B8 60.41(7) . . . . ?
B1 C2 B9 B10 -3.14(7) . . . . ?
B1 B2 B3 C1 -37.17(5) . . . . ?
B1 B2 B3 B4 -0.90(7) . . . . ?
B1 B2 B3 B7 100.92(5) . . . . ?
B1 B2 B3 B8 62.74(6) . . . . ?
B1 B2 B6 B5 -36.44(5) . . . . ?
B1 B2 B6 B7 -136.33(5) . . . . ?
B1 B2 B6 B10 -100.16(5) . . . . ?
B1 B2 B7 B3 -99.27(5) . . . . ?
B1 B2 B7 B6 38.87(5) . . . . ?
B1 B2 B7 B8 -61.85(7) . . . . ?
B1 B2 B7 B10 2.03(7) . . . . ?
B1 B5 B6 B2 36.73(5) . . . . ?
B1 B5 B6 B7 101.06(6) . . . . ?
B1 B5 B6 B10 136.53(5) . . . . ?
B1 B5 B9 C2 36.31(4) . . . . ?
B1 B5 B9 B4 -0.50(6) . . . . ?
B1 B5 B9 B8 -63.90(6) . . . . ?
B1 B5 B9 B10 -101.64(5) . . . . ?
B1 B5 B10 B6 -38.81(5) . . . . ?
B1 B5 B10 B7 -2.70(7) . . . . ?
B1 B5 B10 B8 61.11(6) . . . . ?
B1 B5 B10 B9 98.40(5) . . . . ?
B1 B6 B7 B2 -39.50(5) . . . . ?
B1 B6 B7 B3 -2.20(7) . . . . ?
B1 B6 B7 B8 60.40(6) . . . . ?
B1 B6 B7 B10 99.69(5) . . . . ?
B1 B6 B10 B5 38.80(5) . . . . ?
B1 B6 B10 B7 -101.21(6) . . . . ?
B1 B6 B10 B8 -62.17(6) . . . . ?
B1 B6 B10 B9 0.56(7) . . . . ?
B2 C1 C2 C2 -147.60(7) . . . 2_666 ?
B2 C1 C2 B1 -40.30(5) . . . . ?
B2 C1 C2 B4 107.58(6) . . . . ?
B2 C1 C2 B5 -0.15(6) . . . . ?
B2 C1 C2 B9 67.39(6) . . . . ?
B2 C1 B1 C2 136.49(5) . . . . ?
B2 C1 B1 B5 98.21(5) . . . . ?
B2 C1 B1 B6 35.97(5) . . . . ?
B2 C1 B3 B4 -138.58(5) . . . . ?
B2 C1 B3 B7 -37.12(5) . . . . ?
B2 C1 B3 B8 -100.71(6) . . . . ?
B2 C1 B4 C2 -95.76(5) . . . . ?
B2 C1 B4 B3 40.57(5) . . . . ?
B2 C1 B4 B8 4.08(7) . . . . ?
B2 C1 B4 B9 -58.00(7) . . . . ?
B2 B1 B5 C2 102.23(5) . . . . ?
B2 B1 B5 B6 -35.13(5) . . . . ?
B2 B1 B5 B9 66.68(6) . . . . ?
B2 B1 B5 B10 3.92(7) . . . . ?
B2 B1 B6 B5 140.11(5) . . . . ?
B2 B1 B6 B7 39.20(5) . . . . ?
B2 B1 B6 B10 101.58(6) . . . . ?
B2 B3 B4 C1 -35.43(5) . . . . ?
B2 B3 B4 C2 7.02(7) . . . . ?
B2 B3 B4 B8 102.45(6) . . . . ?
B2 B3 B4 B9 67.31(6) . . . . ?
B2 B3 B7 B6 -36.84(5) . . . . ?
B2 B3 B7 B8 -137.61(5) . . . . ?
B2 B3 B7 B10 -100.89(6) . . . . ?
B2 B3 B8 B4 -98.13(5) . . . . ?
B2 B3 B8 B7 38.05(5) . . . . ?
B2 B3 B8 B9 -61.81(7) . . . . ?
B2 B3 B8 B10 1.96(7) . . . . ?
B2 B6 B7 B3 37.31(5) . . . . ?
B2 B6 B7 B8 99.90(6) . . . . ?
B2 B6 B7 B10 139.19(5) . . . . ?
B2 B6 B10 B5 103.27(5) . . . . ?
B2 B6 B10 B7 -36.74(5) . . . . ?
B2 B6 B10 B8 2.30(6) . . . . ?
B2 B6 B10 B9 65.03(6) . . . . ?
B2 B7 B8 B3 -37.76(5) . . . . ?
B2 B7 B8 B4 1.38(7) . . . . ?
B2 B7 B8 B9 65.30(7) . . . . ?
B2 B7 B8 B10 101.60(6) . . . . ?
B2 B7 B10 B5 0.40(7) . . . . ?
B2 B7 B10 B6 36.18(5) . . . . ?
B2 B7 B10 B8 -99.97(6) . . . . ?
B2 B7 B10 B9 -63.71(7) . . . . ?
B3 C1 C2 C2 144.96(7) . . . 2_666 ?
B3 C1 C2 B1 -107.74(6) . . . . ?
B3 C1 C2 B4 40.15(5) . . . . ?
B3 C1 C2 B5 -67.58(6) . . . . ?
B3 C1 C2 B9 -0.04(6) . . . . ?
B3 C1 B1 C2 95.29(5) . . . . ?
B3 C1 B1 B2 -41.20(5) . . . . ?
B3 C1 B1 B5 57.01(7) . . . . ?
B3 C1 B1 B6 -5.23(7) . . . . ?
B3 C1 B2 B1 137.95(5) . . . . ?
B3 C1 B2 B6 100.59(6) . . . . ?
B3 C1 B2 B7 36.94(5) . . . . ?
B3 C1 B4 C2 -136.33(5) . . . . ?
B3 C1 B4 B8 -36.48(5) . . . . ?
B3 C1 B4 B9 -98.56(5) . . . . ?
B3 B2 B6 B1 99.05(5) . . . . ?
B3 B2 B6 B5 62.60(6) . . . . ?
B3 B2 B6 B7 -37.28(5) . . . . ?
B3 B2 B6 B10 -1.11(6) . . . . ?
B3 B2 B7 B6 138.15(5) . . . . ?
B3 B2 B7 B8 37.42(5) . . . . ?
B3 B2 B7 B10 101.30(6) . . . . ?
B3 B4 B8 B7 -38.97(5) . . . . ?
B3 B4 B8 B9 -140.25(6) . . . . ?
B3 B4 B8 B10 -101.37(6) . . . . ?
B3 B4 B9 C2 -103.05(5) . . . . ?
B3 B4 B9 B5 -66.89(6) . . . . ?
B3 B4 B9 B8 35.04(5) . . . . ?
B3 B4 B9 B10 -4.13(7) . . . . ?
B3 B7 B8 B4 39.14(5) . . . . ?
B3 B7 B8 B9 103.06(6) . . . . ?
B3 B7 B8 B10 139.36(5) . . . . ?
B3 B7 B10 B5 64.14(7) . . . . ?
B3 B7 B10 B6 99.91(6) . . . . ?
B3 B7 B10 B8 -36.24(5) . . . . ?
B3 B7 B10 B9 0.02(7) . . . . ?
B3 B8 B9 C2 0.99(7) . . . . ?
B3 B8 B9 B4 -36.27(5) . . . . ?
B3 B8 B9 B5 62.48(7) . . . . ?
B3 B8 B9 B10 99.91(6) . . . . ?
B3 B8 B10 B5 -65.34(6) . . . . ?
B3 B8 B10 B6 -2.62(7) . . . . ?
B3 B8 B10 B7 36.44(5) . . . . ?
B3 B8 B10 B9 -102.99(5) . . . . ?
B4 C1 C2 C2 104.82(8) . . . 2_666 ?
B4 C1 C2 B1 -147.88(5) . . . . ?
B4 C1 C2 B5 -107.73(5) . . . . ?
B4 C1 C2 B9 -40.19(5) . . . . ?
B4 C1 B1 C2 27.72(4) . . . . ?
B4 C1 B1 B2 -108.77(5) . . . . ?
B4 C1 B1 B5 -10.56(6) . . . . ?
B4 C1 B1 B6 -72.79(6) . . . . ?
B4 C1 B2 B1 97.75(6) . . . . ?
B4 C1 B2 B3 -40.20(5) . . . . ?
B4 C1 B2 B6 60.39(7) . . . . ?
B4 C1 B2 B7 -3.26(7) . . . . ?
B4 C1 B3 B2 138.58(5) . . . . ?
B4 C1 B3 B7 101.46(6) . . . . ?
B4 C1 B3 B8 37.87(5) . . . . ?
B4 C2 B1 C1 -27.66(5) . . . . ?
B4 C2 B1 B2 9.79(6) . . . . ?
B4 C2 B1 B5 108.69(5) . . . . ?
B4 C2 B1 B6 71.53(6) . . . . ?
B4 C2 B5 B1 -97.80(5) . . . . ?
B4 C2 B5 B6 -59.84(6) . . . . ?
B4 C2 B5 B9 40.78(5) . . . . ?
B4 C2 B5 B10 3.76(6) . . . . ?
B4 C2 B9 B5 -138.19(5) . . . . ?
B4 C2 B9 B8 -37.56(5) . . . . ?
B4 C2 B9 B10 -101.11(5) . . . . ?
B4 B3 B7 B2 98.28(5) . . . . ?
B4 B3 B7 B6 61.45(7) . . . . ?
B4 B3 B7 B8 -39.32(5) . . . . ?
B4 B3 B7 B10 -2.61(7) . . . . ?
B4 B3 B8 B7 136.17(5) . . . . ?
B4 B3 B8 B9 36.32(5) . . . . ?
B4 B3 B8 B10 100.08(5) . . . . ?
B4 B8 B9 C2 37.27(5) . . . . ?
B4 B8 B9 B5 98.75(5) . . . . ?
B4 B8 B9 B10 136.19(5) . . . . ?
B4 B8 B10 B5 -1.52(7) . . . . ?
B4 B8 B10 B6 61.20(6) . . . . ?
B4 B8 B10 B7 100.26(6) . . . . ?
B4 B8 B10 B9 -39.17(5) . . . . ?
B4 B9 B10 B5 -98.95(5) . . . . ?
B4 B9 B10 B6 -61.13(6) . . . . ?
B4 B9 B10 B7 2.56(7) . . . . ?
B4 B9 B10 B8 39.09(5) . . . . ?
B5 C2 B1 C1 -136.35(5) . . . . ?
B5 C2 B1 B2 -98.89(5) . . . . ?
B5 C2 B1 B6 -37.16(5) . . . . ?
B5 C2 B4 C1 95.48(5) . . . . ?
B5 C2 B4 B3 57.17(7) . . . . ?
B5 C2 B4 B8 -4.67(7) . . . . ?
B5 C2 B4 B9 -41.03(5) . . . . ?
B5 C2 B9 B4 138.19(5) . . . . ?
B5 C2 B9 B8 100.63(5) . . . . ?
B5 C2 B9 B10 37.08(5) . . . . ?
B5 B1 B2 C1 -102.87(5) . . . . ?
B5 B1 B2 B3 -66.34(6) . . . . ?
B5 B1 B2 B6 35.40(5) . . . . ?
B5 B1 B2 B7 -3.66(7) . . . . ?
B5 B1 B6 B2 -140.11(6) . . . . ?
B5 B1 B6 B7 -100.91(6) . . . . ?
B5 B1 B6 B10 -38.54(5) . . . . ?
B5 B6 B7 B2 -103.42(6) . . . . ?
B5 B6 B7 B3 -66.11(6) . . . . ?
B5 B6 B7 B8 -3.51(7) . . . . ?
B5 B6 B7 B10 35.77(5) . . . . ?
B5 B6 B10 B7 -140.01(5) . . . . ?
B5 B6 B10 B8 -100.97(5) . . . . ?
B5 B6 B10 B9 -38.24(5) . . . . ?
B5 B9 B10 B6 37.82(5) . . . . ?
B5 B9 B10 B7 101.51(6) . . . . ?
B5 B9 B10 B8 138.05(5) . . . . ?
B6 B1 B2 C1 -138.27(5) . . . . ?
B6 B1 B2 B3 -101.73(6) . . . . ?
B6 B1 B2 B7 -39.06(5) . . . . ?
B6 B1 B5 C2 137.37(5) . . . . ?
B6 B1 B5 B9 101.81(5) . . . . ?
B6 B1 B5 B10 39.05(5) . . . . ?
B6 B2 B3 C1 -100.43(5) . . . . ?
B6 B2 B3 B4 -64.16(6) . . . . ?
B6 B2 B3 B7 37.66(5) . . . . ?
B6 B2 B3 B8 -0.52(7) . . . . ?
B6 B2 B7 B3 -138.15(5) . . . . ?
B6 B2 B7 B8 -100.73(6) . . . . ?
B6 B2 B7 B10 -36.85(5) . . . . ?
B6 B5 B9 C2 99.46(5) . . . . ?
B6 B5 B9 B4 62.65(6) . . . . ?
B6 B5 B9 B8 -0.75(7) . . . . ?
B6 B5 B9 B10 -38.49(5) . . . . ?
B6 B5 B10 B7 36.11(5) . . . . ?
B6 B5 B10 B8 99.92(6) . . . . ?
B6 B5 B10 B9 137.21(5) . . . . ?
B6 B7 B8 B3 -100.01(6) . . . . ?
B6 B7 B8 B4 -60.87(7) . . . . ?
B6 B7 B8 B9 3.04(7) . . . . ?
B6 B7 B8 B10 39.34(5) . . . . ?
B6 B7 B10 B5 -35.78(5) . . . . ?
B6 B7 B10 B8 -136.15(5) . . . . ?
B6 B7 B10 B9 -99.89(6) . . . . ?
B7 B2 B3 C1 -138.09(5) . . . . ?
B7 B2 B3 B4 -101.83(6) . . . . ?
B7 B2 B3 B8 -38.19(5) . . . . ?
B7 B2 B6 B1 136.33(5) . . . . ?
B7 B2 B6 B5 99.89(6) . . . . ?
B7 B2 B6 B10 36.17(5) . . . . ?
B7 B3 B4 C1 -98.58(6) . . . . ?
B7 B3 B4 C2 -56.14(7) . . . . ?
B7 B3 B4 B8 39.29(5) . . . . ?
B7 B3 B4 B9 4.15(7) . . . . ?
B7 B3 B8 B4 -136.17(5) . . . . ?
B7 B3 B8 B9 -99.86(6) . . . . ?
B7 B3 B8 B10 -36.09(5) . . . . ?
B7 B6 B10 B5 140.01(5) . . . . ?
B7 B6 B10 B8 39.04(5) . . . . ?
B7 B6 B10 B9 101.77(6) . . . . ?
B7 B8 B9 C2 -62.91(7) . . . . ?
B7 B8 B9 B4 -100.18(6) . . . . ?
B7 B8 B9 B5 -1.43(7) . . . . ?
B7 B8 B9 B10 36.01(5) . . . . ?
B7 B8 B10 B5 -101.77(6) . . . . ?
B7 B8 B10 B6 -39.06(5) . . . . ?
B7 B8 B10 B9 -139.43(5) . . . . ?
B8 B3 B4 C1 -137.87(6) . . . . ?
B8 B3 B4 C2 -95.43(6) . . . . ?
B8 B3 B4 B9 -35.13(5) . . . . ?
B8 B3 B7 B2 137.61(5) . . . . ?
B8 B3 B7 B6 100.77(6) . . . . ?
B8 B3 B7 B10 36.71(5) . . . . ?
B8 B4 B9 C2 -138.10(5) . . . . ?
B8 B4 B9 B5 -101.94(5) . . . . ?
B8 B4 B9 B10 -39.18(5) . . . . ?
B8 B7 B10 B5 100.37(6) . . . . ?
B8 B7 B10 B6 136.15(5) . . . . ?
B8 B7 B10 B9 36.26(5) . . . . ?
B8 B9 B10 B5 -138.05(5) . . . . ?
B8 B9 B10 B6 -100.23(6) . . . . ?
B8 B9 B10 B7 -36.53(5) . . . . ?
B9 C2 B1 C1 -95.73(5) . . . . ?
B9 C2 B1 B2 -58.27(7) . . . . ?
B9 C2 B1 B5 40.62(5) . . . . ?
B9 C2 B1 B6 3.46(7) . . . . ?
B9 C2 B4 C1 136.50(5) . . . . ?
B9 C2 B4 B3 98.19(6) . . . . ?
B9 C2 B4 B8 36.36(5) . . . . ?
B9 C2 B5 B1 -138.58(5) . . . . ?
B9 C2 B5 B6 -100.62(5) . . . . ?
B9 C2 B5 B10 -37.02(5) . . . . ?
B9 B4 B8 B3 140.25(6) . . . . ?
B9 B4 B8 B7 101.29(6) . . . . ?
B9 B4 B8 B10 38.88(5) . . . . ?
B9 B5 B6 B1 -98.43(5) . . . . ?
B9 B5 B6 B2 -61.70(6) . . . . ?
B9 B5 B6 B7 2.63(7) . . . . ?
B9 B5 B6 B10 38.10(5) . . . . ?
B9 B5 B10 B6 -137.21(5) . . . . ?
B9 B5 B10 B7 -101.10(6) . . . . ?
B9 B5 B10 B8 -37.29(5) . . . . ?
B9 B8 B10 B5 37.65(5) . . . . ?
B9 B8 B10 B6 100.37(5) . . . . ?
B9 B8 B10 B7 139.43(5) . . . . ?
B10 B5 B6 B1 -136.53(5) . . . . ?
B10 B5 B6 B2 -99.80(6) . . . . ?
B10 B5 B6 B7 -35.47(5) . . . . ?
B10 B5 B9 C2 137.95(5) . . . . ?
B10 B5 B9 B4 101.14(5) . . . . ?
B10 B5 B9 B8 37.74(5) . . . . ?
B10 B6 B7 B2 -139.19(5) . . . . ?
B10 B6 B7 B3 -101.88(6) . . . . ?
B10 B6 B7 B8 -39.29(5) . . . . ?
B10 B7 B8 B3 -139.36(5) . . . . ?
B10 B7 B8 B4 -100.21(5) . . . . ?
B10 B7 B8 B9 -36.30(5) . . . . ?
B10 B8 B9 C2 -98.92(6) . . . . ?
B10 B8 B9 B4 -136.19(5) . . . . ?
B10 B8 B9 B5 -37.44(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_th01083a
_database_code_depnum_ccdc_archive 'CCDC 2314232'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H68 B20 K2 O6 S2'
_chemical_formula_sum            'C28 H68 B20 K2 O6 S2'
_chemical_formula_weight         859.34
_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'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8304(3)
_cell_length_b                   10.2692(4)
_cell_length_c                   12.8148(4)
_cell_angle_alpha                95.495(2)
_cell_angle_beta                 106.1310(10)
_cell_angle_gamma                107.5560(10)
_cell_volume                     1161.85(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.481
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.4935
_exptl_absorpt_correction_T_min  0.4522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1016 before and 0.0499 after correction. 
The Ratio of minimum to maximum transmission is 0.9163.
 The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.649
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5576
_reflns_number_total             7111
_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+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0053(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.020
_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)+(0.0369P)²+0.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Shared sites
{O3A, O3B}
{C31A, C31B}
{C34A, C34B}
3. Uiso/Uaniso restraints and constraints
Uanis(O3A) = Uanis(O3B)
Uanis(C31A) = Uanis(C31B)
Uanis(C34A) = Uanis(C34B)
Uanis(C33A) = Uanis(C33B)
4. Same fragment restrains
{O1, C11, C12, C13, C14} sigma for 1-2: 0.01, 1-3: 0.04
as
{O3A, C31A, C32A, C33A, C34A}
{O1, C11, C12, C13, C14} sigma for 1-2: 0.01, 1-3: 0.04
as
{O3B, C31B, C32B, C33B, C34B}
5. Others
 Sof(O3B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(O3A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C31A(H31A,H31B),
 C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C31B(H31C,H31D), C32B(H32C,
 H32D), C33B(H33C,H33D), C34B(H34C,H34D)
;
_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
K1 K 0.17764(3) 0.60638(3) 0.71570(2) 0.01557(7) Uani 1 1 d . . . . .
S1 S 0.14671(3) 0.50962(3) 0.45937(2) 0.01548(8) Uani 1 1 d . . . . .
O1 O 0.16688(12) 0.37745(10) 0.79870(8) 0.0270(2) Uani 1 1 d D . . . .
C11 C 0.27774(17) 0.38101(15) 0.89999(11) 0.0237(3) Uani 1 1 d D . . . .
H11A H 0.241517 0.394143 0.963663 0.028 Uiso 1 1 calc R . . . .
H11B H 0.373142 0.458319 0.912141 0.028 Uiso 1 1 calc R . . . .
C12 C 0.30146(18) 0.24252(16) 0.88746(13) 0.0297(3) Uani 1 1 d D . . . .
H12A H 0.330535 0.214439 0.959893 0.036 Uiso 1 1 calc R . . . .
H12B H 0.379399 0.244965 0.851883 0.036 Uiso 1 1 calc R . . . .
C13 C 0.14684(19) 0.14612(15) 0.81338(13) 0.0296(3) Uani 1 1 d D . . . .
H13A H 0.152831 0.062147 0.772731 0.035 Uiso 1 1 calc R . . . .
H13B H 0.077080 0.117376 0.856384 0.035 Uiso 1 1 calc R . . . .
C14 C 0.09891(19) 0.23791(16) 0.73555(12) 0.0302(3) Uani 1 1 d D . . . .
H14A H 0.134297 0.229598 0.670860 0.036 Uiso 1 1 calc R . . . .
H14B H -0.012283 0.211028 0.708729 0.036 Uiso 1 1 calc R . . . .
O2 O 0.22315(13) 0.71880(11) 0.92729(8) 0.0293(2) Uani 1 1 d . . . . .
C21 C 0.15837(17) 0.67007(15) 1.00995(11) 0.0251(3) Uani 1 1 d . . . . .
H21A H 0.189284 0.591813 1.034551 0.030 Uiso 1 1 calc R . . . .
H21B H 0.046940 0.637731 0.979956 0.030 Uiso 1 1 calc R . . . .
C22 C 0.2161(2) 0.79144(17) 1.10473(13) 0.0348(4) Uani 1 1 d . . . . .
H22A H 0.311987 0.794588 1.158480 0.042 Uiso 1 1 calc R . . . .
H22B H 0.141379 0.787941 1.143596 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2395(2) 0.91470(17) 1.04701(14) 0.0379(4) Uani 1 1 d . . . . .
H23A H 0.144030 0.932056 1.015457 0.045 Uiso 1 1 calc R . . . .
H23B H 0.315614 1.000251 1.097972 0.045 Uiso 1 1 calc R . . . .
C24 C 0.2947(2) 0.86619(17) 0.95779(14) 0.0402(4) Uani 1 1 d . . . . .
H24A H 0.267993 0.910083 0.893164 0.048 Uiso 1 1 calc R . . . .
H24B H 0.405670 0.891038 0.985573 0.048 Uiso 1 1 calc R . . . .
O3A O 0.23452(11) 0.86639(10) 0.67175(8) 0.0222(2) Uani 0.611(12) 1 d D . P A 1
C31A C 0.38296(15) 0.96760(15) 0.69826(12) 0.0228(3) Uani 0.611(12) 1 d D . P A
1
H31A H 0.458536 0.920833 0.703810 0.027 Uiso 0.611(12) 1 calc R . P A 1
H31B H 0.410055 1.030942 0.769803 0.027 Uiso 0.611(12) 1 calc R . P A 1
C32A C 0.3781(5) 1.0475(4) 0.6058(3) 0.0270(9) Uani 0.611(12) 1 d D . P A 1
H32A H 0.475212 1.074413 0.590684 0.032 Uiso 0.611(12) 1 calc R . P A 1
H32B H 0.354287 1.132406 0.623485 0.032 Uiso 0.611(12) 1 calc R . P A 1
C33A C 0.2516(6) 0.9438(8) 0.5076(4) 0.0284(12) Uani 0.611(12) 1 d D . P A 1
H33A H 0.206981 0.991437 0.450880 0.034 Uiso 0.611(12) 1 calc R . P A 1
H33B H 0.286784 0.875586 0.472880 0.034 Uiso 0.611(12) 1 calc R . P A 1
C34A C 0.14313(16) 0.87655(15) 0.56545(11) 0.0232(3) Uani 0.611(12) 1 d D . P A
1
H34A H 0.081016 0.934029 0.574796 0.028 Uiso 0.611(12) 1 calc R . P A 1
H34B H 0.075358 0.782951 0.522380 0.028 Uiso 0.611(12) 1 calc R . P A 1
O3B O 0.23452(11) 0.86639(10) 0.67175(8) 0.0222(2) Uani 0.389(12) 1 d D . P A 2
C31B C 0.38296(15) 0.96760(15) 0.69826(12) 0.0228(3) Uani 0.389(12) 1 d D . P A
2
H31C H 0.460075 0.927930 0.734087 0.027 Uiso 0.389(12) 1 calc R . P A 2
H31D H 0.394012 1.051038 0.749966 0.027 Uiso 0.389(12) 1 calc R . P A 2
C32B C 0.4036(8) 1.0072(9) 0.5897(5) 0.0373(18) Uani 0.389(12) 1 d D . P A 2
H32C H 0.419923 1.107354 0.590707 0.045 Uiso 0.389(12) 1 calc R . P A 2
H32D H 0.489675 0.985936 0.576154 0.045 Uiso 0.389(12) 1 calc R . P A 2
C33B C 0.2544(9) 0.9159(14) 0.5026(7) 0.0284(12) Uani 0.389(12) 1 d D . P A 2
H33C H 0.220838 0.968060 0.445384 0.034 Uiso 0.389(12) 1 calc R . P A 2
H33D H 0.264896 0.831733 0.466137 0.034 Uiso 0.389(12) 1 calc R . P A 2
C34B C 0.14313(16) 0.87655(15) 0.56545(11) 0.0232(3) Uani 0.389(12) 1 d D . P A
2
H34C H 0.097338 0.949071 0.573217 0.028 Uiso 0.389(12) 1 calc R . P A 2
H34D H 0.062037 0.786451 0.527805 0.028 Uiso 0.389(12) 1 calc R . P A 2
C1 C 0.23530(13) 0.44299(13) 0.38186(9) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.45524(13) 0.46264(12) 0.44117(9) 0.0107(2) Uani 1 1 d . . . . .
B1 B 0.30812(15) 0.30997(14) 0.41869(11) 0.0131(3) Uani 1 1 d . . . . .
H1 H 0.2898(16) 0.2684(15) 0.4903(12) 0.015(4) Uiso 1 1 d . . . . .
B2 B 0.15812(15) 0.28864(15) 0.29429(11) 0.0137(3) Uani 1 1 d . . . . .
H2 H 0.0433(18) 0.2265(16) 0.2885(13) 0.022(4) Uiso 1 1 d . . . . .
B3 B 0.20904(15) 0.45050(15) 0.24792(11) 0.0140(3) Uani 1 1 d . . . . .
H3 H 0.1303(17) 0.4970(15) 0.2129(12) 0.017(4) Uiso 1 1 d . . . . .
B4 B 0.38583(15) 0.55580(14) 0.34823(11) 0.0125(2) Uani 1 1 d . . . . .
H4 H 0.4103(17) 0.6643(15) 0.3728(12) 0.016(4) Uiso 1 1 d . . . . .
B5 B 0.47476(15) 0.31955(14) 0.38237(11) 0.0128(2) Uani 1 1 d . . . . .
H5 H 0.5543(18) 0.2810(16) 0.4308(13) 0.020(4) Uiso 1 1 d . . . . .
B6 B 0.29554(16) 0.21187(15) 0.29075(11) 0.0144(3) Uani 1 1 d . . . . .
H6 H 0.2664(18) 0.0989(17) 0.2772(13) 0.023(4) Uiso 1 1 d . . . . .
B7 B 0.23693(15) 0.30236(15) 0.18463(11) 0.0145(3) Uani 1 1 d . . . . .
H7 H 0.1657(17) 0.2486(16) 0.0983(13) 0.020(4) Uiso 1 1 d . . . . .
B8 B 0.37733(16) 0.47114(15) 0.21655(11) 0.0142(3) Uani 1 1 d . . . . .
H8 H 0.4025(18) 0.5285(16) 0.1540(13) 0.022(4) Uiso 1 1 d . . . . .
B9 B 0.52511(15) 0.48065(14) 0.33597(11) 0.0126(3) Uani 1 1 d . . . . .
H9 H 0.6388(17) 0.5491(15) 0.3548(12) 0.015(4) Uiso 1 1 d . . . . .
B10 B 0.42943(16) 0.32136(15) 0.23820(11) 0.0148(3) Uani 1 1 d . . . . .
H10 H 0.4882(17) 0.2829(16) 0.1883(13) 0.021(4) Uiso 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
K1 S1 3.1370(4) 2_566 ?
K1 S1 3.2415(4) . ?
K1 O1 2.6572(10) . ?
K1 O2 2.7019(10) . ?
K1 O3A 2.7059(10) . ?
K1 O3B 2.7059(10) . ?
K1 B9 3.5089(14) 2_666 ?
K1 H9 2.998(15) 2_666 ?
K1 B10 3.5690(14) 2_666 ?
K1 H10 2.971(16) 2_666 ?
S1 C1 1.7098(12) . ?
O1 C11 1.4334(16) . ?
O1 C14 1.4334(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.510(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.517(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 C21 1.4360(17) . ?
O2 C24 1.4248(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.500(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.517(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.500(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O3A C31A 1.4377(16) . ?
O3A C34A 1.4412(16) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.502(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.530(4) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.502(4) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
O3B C31B 1.4377(16) . ?
O3B C34B 1.4412(16) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.535(6) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.529(7) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.514(6) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C1 C2 2.0217(16) . ?
C1 B1 1.7683(19) . ?
C1 B2 1.6757(18) . ?
C1 B3 1.6762(18) . ?
C1 B4 1.7701(18) . ?
C2 C2 1.507(2) 2_666 ?
C2 B1 1.7166(18) . ?
C2 B4 1.7204(18) . ?
C2 B5 1.6740(18) . ?
C2 B9 1.6761(17) . ?
B1 H1 1.085(14) . ?
B1 B2 1.7876(19) . ?
B1 B5 1.8014(19) . ?
B1 B6 1.7927(19) . ?
B2 H2 1.094(16) . ?
B2 B3 1.794(2) . ?
B2 B6 1.766(2) . ?
B2 B7 1.7810(19) . ?
B3 H3 1.048(15) . ?
B3 B4 1.7891(19) . ?
B3 B7 1.785(2) . ?
B3 B8 1.766(2) . ?
B4 H4 1.062(15) . ?
B4 B8 1.7908(19) . ?
B4 B9 1.797(2) . ?
B5 H5 1.057(16) . ?
B5 B6 1.7697(19) . ?
B5 B9 1.787(2) . ?
B5 B10 1.7794(19) . ?
B6 H6 1.091(16) . ?
B6 B7 1.782(2) . ?
B6 B10 1.787(2) . ?
B7 H7 1.113(15) . ?
B7 B8 1.784(2) . ?
B7 B10 1.766(2) . ?
B8 H8 1.079(16) . ?
B8 B9 1.7642(19) . ?
B8 B10 1.784(2) . ?
B9 H9 1.070(15) . ?
B9 B10 1.7762(19) . ?
B10 H10 1.093(16) . ?

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
S1 K1 S1 62.023(11) 2_566 . ?
S1 K1 B9 62.60(2) . 2_666 ?
S1 K1 B9 120.64(2) 2_566 2_666 ?
S1 K1 B10 145.85(2) 2_566 2_666 ?
S1 K1 B10 83.86(2) . 2_666 ?
O1 K1 S1 97.27(2) . 2_566 ?
O1 K1 S1 103.55(2) . . ?
O1 K1 O2 82.66(3) . . ?
O1 K1 O3A 168.05(3) . . ?
O1 K1 O3B 168.05(3) . . ?
O1 K1 B9 76.41(3) . 2_666 ?
O1 K1 H9 66.1(3) . 2_666 ?
O1 K1 B10 88.97(3) . 2_666 ?
O1 K1 H10 90.9(3) . 2_666 ?
O2 K1 S1 121.08(3) . 2_566 ?
O2 K1 S1 172.93(3) . . ?
O2 K1 O3A 87.90(3) . . ?
O2 K1 O3B 87.90(3) . . ?
O2 K1 B9 116.50(3) . 2_666 ?
O2 K1 H9 124.9(3) . 2_666 ?
O2 K1 B10 92.97(3) . 2_666 ?
O2 K1 H10 77.3(3) . 2_666 ?
O3A K1 S1 85.50(2) . . ?
O3A K1 S1 93.86(2) . 2_566 ?
O3A K1 B9 101.55(3) . 2_666 ?
O3A K1 H9 114.5(3) . 2_666 ?
O3A K1 B10 84.21(3) . 2_666 ?
O3A K1 H10 79.9(3) . 2_666 ?
O3B K1 S1 85.50(2) . . ?
O3B K1 B10 84.21(3) . 2_666 ?
B9 K1 B10 29.05(3) 2_666 2_666 ?
H9 K1 S1 56.4(3) 2_666 . ?
H9 K1 S1 107.5(3) 2_666 2_566 ?
H9 K1 B9 16.7(3) 2_666 2_666 ?
H9 K1 B10 45.2(3) 2_666 2_666 ?
H10 K1 S1 160.6(3) 2_666 2_566 ?
H10 K1 S1 99.0(3) 2_666 . ?
H10 K1 B9 44.5(3) 2_666 2_666 ?
H10 K1 H9 60.0(4) 2_666 2_666 ?
H10 K1 B10 16.2(3) 2_666 2_666 ?
K1 S1 K1 117.976(10) 2_566 . ?
C1 S1 K1 140.51(4) . . ?
C1 S1 K1 97.24(4) . 2_566 ?
C11 O1 K1 120.94(8) . . ?
C11 O1 C14 109.49(11) . . ?
C14 O1 K1 125.22(8) . . ?
O1 C11 H11A 110.5 . . ?
O1 C11 H11B 110.5 . . ?
O1 C11 C12 106.11(11) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C11 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
C11 C12 C13 101.91(12) . . ?
H12A C12 H12B 109.3 . . ?
C13 C12 H12A 111.4 . . ?
C13 C12 H12B 111.4 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 C12 101.73(12) . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
O1 C14 C13 105.97(12) . . ?
O1 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C21 O2 K1 133.28(8) . . ?
C24 O2 K1 115.50(9) . . ?
C24 O2 C21 109.04(11) . . ?
O2 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
O2 C21 C22 106.34(12) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C21 C22 C23 102.35(12) . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C22 C23 H23A 111.5 . . ?
C22 C23 H23B 111.5 . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 C22 101.54(13) . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
O2 C24 C23 106.64(13) . . ?
O2 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C31A O3A K1 124.33(8) . . ?
C31A O3A C34A 108.59(10) . . ?
C34A O3A K1 115.43(8) . . ?
O3A C31A H31A 110.4 . . ?
O3A C31A H31B 110.4 . . ?
O3A C31A C32A 106.41(19) . . ?
H31A C31A H31B 108.6 . . ?
C32A C31A H31A 110.4 . . ?
C32A C31A H31B 110.4 . . ?
C31A C32A H32A 111.1 . . ?
C31A C32A H32B 111.1 . . ?
C31A C32A C33A 103.1(3) . . ?
H32A C32A H32B 109.1 . . ?
C33A C32A H32A 111.1 . . ?
C33A C32A H32B 111.1 . . ?
C32A C33A H33A 111.8 . . ?
C32A C33A H33B 111.8 . . ?
H33A C33A H33B 109.5 . . ?
C34A C33A C32A 100.1(3) . . ?
C34A C33A H33A 111.8 . . ?
C34A C33A H33B 111.8 . . ?
O3A C34A C33A 105.9(3) . . ?
O3A C34A H34A 110.6 . . ?
O3A C34A H34B 110.6 . . ?
C33A C34A H34A 110.6 . . ?
C33A C34A H34B 110.6 . . ?
H34A C34A H34B 108.7 . . ?
C31B O3B K1 124.33(8) . . ?
C31B O3B C34B 108.59(10) . . ?
C34B O3B K1 115.43(8) . . ?
O3B C31B H31C 110.2 . . ?
O3B C31B H31D 110.2 . . ?
O3B C31B C32B 107.8(3) . . ?
H31C C31B H31D 108.5 . . ?
C32B C31B H31C 110.2 . . ?
C32B C31B H31D 110.2 . . ?
C31B C32B H32C 111.2 . . ?
C31B C32B H32D 111.2 . . ?
H32C C32B H32D 109.1 . . ?
C33B C32B C31B 102.9(5) . . ?
C33B C32B H32C 111.2 . . ?
C33B C32B H32D 111.2 . . ?
C32B C33B H33C 110.7 . . ?
C32B C33B H33D 110.7 . . ?
H33C C33B H33D 108.8 . . ?
C34B C33B C32B 105.4(5) . . ?
C34B C33B H33C 110.7 . . ?
C34B C33B H33D 110.7 . . ?
O3B C34B C33B 103.4(4) . . ?
O3B C34B H34C 111.1 . . ?
O3B C34B H34D 111.1 . . ?
C33B C34B H34C 111.1 . . ?
C33B C34B H34D 111.1 . . ?
H34C C34B H34D 109.0 . . ?
S1 C1 C2 122.65(7) . . ?
S1 C1 B1 121.51(8) . . ?
S1 C1 B4 120.14(8) . . ?
B1 C1 C2 53.36(6) . . ?
B1 C1 B4 100.75(9) . . ?
B2 C1 S1 124.82(8) . . ?
B2 C1 C2 103.00(8) . . ?
B2 C1 B1 62.47(8) . . ?
B2 C1 B3 64.73(8) . . ?
B2 C1 B4 111.21(9) . . ?
B3 C1 S1 123.76(9) . . ?
B3 C1 C2 103.11(8) . . ?
B3 C1 B1 111.29(9) . . ?
B3 C1 B4 62.48(8) . . ?
B4 C1 C2 53.46(6) . . ?
C2 C2 C1 118.92(11) 2_666 . ?
C2 C2 B1 118.53(12) 2_666 . ?
C2 C2 B4 118.37(12) 2_666 . ?
C2 C2 B5 123.11(12) 2_666 . ?
C2 C2 B9 123.13(12) 2_666 . ?
B1 C2 C1 55.74(7) . . ?
B1 C2 B4 104.93(9) . . ?
B4 C2 C1 55.76(7) . . ?
B5 C2 C1 107.64(8) . . ?
B5 C2 B1 64.17(8) . . ?
B5 C2 B4 114.08(9) . . ?
B5 C2 B9 64.48(8) . . ?
B9 C2 C1 107.39(8) . . ?
B9 C2 B1 114.07(9) . . ?
B9 C2 B4 63.87(8) . . ?
C1 B1 H1 117.5(8) . . ?
C1 B1 B2 56.23(7) . . ?
C1 B1 B5 113.79(9) . . ?
C1 B1 B6 105.62(9) . . ?
C2 B1 C1 70.90(8) . . ?
C2 B1 H1 118.0(8) . . ?
C2 B1 B2 111.78(9) . . ?
C2 B1 B5 56.77(7) . . ?
C2 B1 B6 104.88(9) . . ?
B2 B1 H1 123.0(8) . . ?
B2 B1 B5 108.15(9) . . ?
B2 B1 B6 59.10(8) . . ?
B5 B1 H1 121.3(8) . . ?
B6 B1 H1 126.3(8) . . ?
B6 B1 B5 59.00(7) . . ?
C1 B2 B1 61.30(7) . . ?
C1 B2 H2 116.5(8) . . ?
C1 B2 B3 57.65(7) . . ?
C1 B2 B6 111.01(9) . . ?
C1 B2 B7 107.86(10) . . ?
B1 B2 H2 118.5(8) . . ?
B1 B2 B3 105.13(9) . . ?
B3 B2 H2 124.8(8) . . ?
B6 B2 B1 60.59(8) . . ?
B6 B2 H2 121.9(8) . . ?
B6 B2 B3 107.90(10) . . ?
B6 B2 B7 60.31(8) . . ?
B7 B2 B1 107.17(9) . . ?
B7 B2 H2 127.0(8) . . ?
B7 B2 B3 59.90(8) . . ?
C1 B3 B2 57.62(7) . . ?
C1 B3 H3 115.0(8) . . ?
C1 B3 B4 61.33(7) . . ?
C1 B3 B7 107.66(10) . . ?
C1 B3 B8 110.88(9) . . ?
B2 B3 H3 122.9(8) . . ?
B4 B3 B2 105.06(9) . . ?
B4 B3 H3 119.5(8) . . ?
B7 B3 B2 59.68(8) . . ?
B7 B3 H3 127.5(8) . . ?
B7 B3 B4 107.08(10) . . ?
B8 B3 B2 107.70(10) . . ?
B8 B3 H3 124.2(8) . . ?
B8 B3 B4 60.50(8) . . ?
B8 B3 B7 60.33(8) . . ?
C1 B4 B3 56.19(7) . . ?
C1 B4 H4 116.6(8) . . ?
C1 B4 B8 105.53(9) . . ?
C1 B4 B9 113.73(10) . . ?
C2 B4 C1 70.77(7) . . ?
C2 B4 B3 111.68(10) . . ?
C2 B4 H4 120.4(8) . . ?
C2 B4 B8 104.82(9) . . ?
C2 B4 B9 56.87(7) . . ?
B3 B4 H4 120.2(8) . . ?
B3 B4 B8 59.11(7) . . ?
B3 B4 B9 108.11(9) . . ?
B8 B4 H4 125.4(8) . . ?
B8 B4 B9 58.91(7) . . ?
B9 B4 H4 123.5(8) . . ?
C2 B5 B1 59.06(7) . . ?
C2 B5 H5 117.7(8) . . ?
C2 B5 B6 107.76(10) . . ?
C2 B5 B9 57.82(7) . . ?
C2 B5 B10 106.13(10) . . ?
B1 B5 H5 118.9(8) . . ?
B6 B5 B1 60.26(8) . . ?
B6 B5 H5 123.7(9) . . ?
B6 B5 B9 107.78(10) . . ?
B6 B5 B10 60.48(8) . . ?
B9 B5 B1 104.98(9) . . ?
B9 B5 H5 123.6(8) . . ?
B10 B5 B1 107.00(9) . . ?
B10 B5 H5 127.8(8) . . ?
B10 B5 B9 59.74(8) . . ?
B1 B6 H6 121.5(8) . . ?
B2 B6 B1 60.31(8) . . ?
B2 B6 B5 110.58(10) . . ?
B2 B6 H6 120.7(8) . . ?
B2 B6 B7 60.27(8) . . ?
B2 B6 B10 108.48(10) . . ?
B5 B6 B1 60.75(7) . . ?
B5 B6 H6 119.5(9) . . ?
B5 B6 B7 108.35(10) . . ?
B5 B6 B10 60.03(8) . . ?
B7 B6 B1 106.92(10) . . ?
B7 B6 H6 123.4(8) . . ?
B7 B6 B10 59.33(8) . . ?
B10 B6 B1 107.03(9) . . ?
B10 B6 H6 122.7(8) . . ?
B2 B7 B3 60.42(8) . . ?
B2 B7 B6 59.42(8) . . ?
B2 B7 H7 120.3(8) . . ?
B2 B7 B8 107.46(9) . . ?
B3 B7 H7 120.0(8) . . ?
B6 B7 B3 107.61(9) . . ?
B6 B7 H7 123.0(8) . . ?
B6 B7 B8 107.38(9) . . ?
B8 B7 B3 59.30(8) . . ?
B8 B7 H7 122.6(8) . . ?
B10 B7 B2 108.75(9) . . ?
B10 B7 B3 108.62(9) . . ?
B10 B7 B6 60.50(8) . . ?
B10 B7 H7 122.7(8) . . ?
B10 B7 B8 60.33(8) . . ?
B3 B8 B4 60.40(7) . . ?
B3 B8 B7 60.37(8) . . ?
B3 B8 H8 121.0(8) . . ?
B3 B8 B10 108.69(10) . . ?
B4 B8 H8 122.1(8) . . ?
B7 B8 B4 107.03(9) . . ?
B7 B8 H8 123.0(8) . . ?
B9 B8 B3 110.66(9) . . ?
B9 B8 B4 60.72(7) . . ?
B9 B8 B7 108.34(10) . . ?
B9 B8 H8 119.5(9) . . ?
B9 B8 B10 60.07(8) . . ?
B10 B8 B4 107.16(9) . . ?
B10 B8 B7 59.34(8) . . ?
B10 B8 H8 121.9(8) . . ?
K1 B9 H9 53.5(8) 2_666 . ?
C2 B9 K1 131.20(8) . 2_666 ?
C2 B9 B4 59.27(7) . . ?
C2 B9 B5 57.71(7) . . ?
C2 B9 B8 107.94(9) . . ?
C2 B9 H9 117.3(8) . . ?
C2 B9 B10 106.18(9) . . ?
B4 B9 K1 167.73(8) . 2_666 ?
B4 B9 H9 118.1(8) . . ?
B5 B9 K1 86.93(6) . 2_666 ?
B5 B9 B4 105.25(9) . . ?
B5 B9 H9 123.8(8) . . ?
B8 B9 K1 114.96(7) . 2_666 ?
B8 B9 B4 60.38(8) . . ?
B8 B9 B5 108.04(9) . . ?
B8 B9 H9 123.6(8) . . ?
B8 B9 B10 60.52(8) . . ?
B10 B9 K1 77.35(6) . 2_666 ?
B10 B9 B4 107.25(9) . . ?
B10 B9 B5 59.92(8) . . ?
B10 B9 H9 128.3(8) . . ?
K1 B10 H10 49.1(8) 2_666 . ?
B5 B10 K1 85.17(7) . 2_666 ?
B5 B10 B6 59.49(8) . . ?
B5 B10 B8 107.49(9) . . ?
B5 B10 H10 121.3(8) . . ?
B6 B10 K1 133.69(8) . 2_666 ?
B6 B10 H10 124.1(8) . . ?
B7 B10 K1 165.44(8) . 2_666 ?
B7 B10 B5 108.60(10) . . ?
B7 B10 B6 60.17(8) . . ?
B7 B10 B8 60.33(8) . . ?
B7 B10 B9 108.60(10) . . ?
B7 B10 H10 122.4(8) . . ?
B8 B10 K1 111.79(7) . 2_666 ?
B8 B10 B6 107.14(10) . . ?
B8 B10 H10 121.5(8) . . ?
B9 B10 K1 73.60(6) . 2_666 ?
B9 B10 B5 60.35(8) . . ?
B9 B10 B6 107.48(9) . . ?
B9 B10 B8 59.41(8) . . ?
B9 B10 H10 119.8(8) . . ?

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
K1 S1 C1 C2 -22.42(13) . . . . ?
K1 S1 C1 C2 -176.29(7) 2_566 . . . ?
K1 S1 C1 B1 41.56(12) . . . . ?
K1 S1 C1 B1 -112.31(8) 2_566 . . . ?
K1 S1 C1 B2 -35.84(10) 2_566 . . . ?
K1 S1 C1 B2 118.03(9) . . . . ?
K1 S1 C1 B3 -161.22(7) . . . . ?
K1 S1 C1 B3 44.92(10) 2_566 . . . ?
K1 S1 C1 B4 120.17(8) 2_566 . . . ?
K1 S1 C1 B4 -85.97(10) . . . . ?
K1 O1 C11 C12 -145.68(10) . . . . ?
K1 O1 C14 C13 169.14(9) . . . . ?
K1 O2 C21 C22 -171.66(10) . . . . ?
K1 O2 C24 C23 151.04(12) . . . . ?
K1 O3A C31A C32A 144.1(2) . . . . ?
K1 O3A C34A C33A -122.8(3) . . . . ?
K1 O3B C31B C32B 120.6(4) . . . . ?
K1 O3B C34B C33B -111.4(5) . . . . ?
K1 B9 B10 B5 93.82(7) 2_666 . . . ?
K1 B9 B10 B6 131.47(9) 2_666 . . . ?
K1 B9 B10 B7 -164.90(9) 2_666 . . . ?
K1 B9 B10 B8 -128.58(7) 2_666 . . . ?
S1 C1 B1 C2 -109.43(9) . . . . ?
S1 C1 B1 B2 115.83(10) . . . . ?
S1 C1 B1 B5 -147.58(9) . . . . ?
S1 C1 B1 B6 149.89(8) . . . . ?
S1 C1 B2 B1 -110.82(11) . . . . ?
S1 C1 B2 B3 114.84(11) . . . . ?
S1 C1 B2 B6 -146.73(9) . . . . ?
S1 C1 B2 B7 148.97(9) . . . . ?
S1 C1 B3 B2 -116.36(11) . . . . ?
S1 C1 B3 B4 109.44(11) . . . . ?
S1 C1 B3 B7 -150.35(9) . . . . ?
S1 C1 B3 B8 145.41(9) . . . . ?
S1 C1 B4 C2 110.26(9) . . . . ?
S1 C1 B4 B3 -114.96(10) . . . . ?
S1 C1 B4 B8 -149.12(9) . . . . ?
S1 C1 B4 B9 148.48(8) . . . . ?
O1 C11 C12 C13 -31.40(15) . . . . ?
C11 O1 C14 C13 12.60(16) . . . . ?
C11 C12 C13 C14 37.73(15) . . . . ?
C12 C13 C14 O1 -31.65(16) . . . . ?
C14 O1 C11 C12 12.05(16) . . . . ?
O2 C21 C22 C23 29.39(17) . . . . ?
C21 O2 C24 C23 -14.46(19) . . . . ?
C21 C22 C23 C24 -36.78(19) . . . . ?
C22 C23 C24 O2 32.1(2) . . . . ?
C24 O2 C21 C22 -9.75(18) . . . . ?
O3A C31A C32A C33A -26.2(4) . . . . ?
C31A O3A C34A C33A 22.1(4) . . . . ?
C31A C32A C33A C34A 37.9(5) . . . . ?
C32A C33A C34A O3A -37.1(5) . . . . ?
C34A O3A C31A C32A 3.0(3) . . . . ?
O3B C31B C32B C33B -1.2(8) . . . . ?
C31B O3B C34B C33B 33.6(5) . . . . ?
C31B C32B C33B C34B 21.0(10) . . . . ?
C32B C33B C34B O3B -33.5(9) . . . . ?
C34B O3B C31B C32B -20.5(4) . . . . ?
C1 C2 B1 B2 39.48(8) . . . . ?
C1 C2 B1 B5 137.49(9) . . . . ?
C1 C2 B1 B6 101.71(9) . . . . ?
C1 C2 B4 B3 -39.39(8) . . . . ?
C1 C2 B4 B8 -101.60(9) . . . . ?
C1 C2 B4 B9 -137.44(9) . . . . ?
C1 C2 B5 B1 -35.88(8) . . . . ?
C1 C2 B5 B6 1.07(11) . . . . ?
C1 C2 B5 B9 101.28(9) . . . . ?
C1 C2 B5 B10 64.58(10) . . . . ?
C1 C2 B9 K1 -152.08(7) . . . 2_666 ?
C1 C2 B9 B4 35.87(8) . . . . ?
C1 C2 B9 B5 -101.68(9) . . . . ?
C1 C2 B9 B8 -1.29(12) . . . . ?
C1 C2 B9 B10 -64.89(11) . . . . ?
C1 B1 B2 B3 38.75(8) . . . . ?
C1 B1 B2 B6 141.06(10) . . . . ?
C1 B1 B2 B7 101.35(10) . . . . ?
C1 B1 B5 C2 44.25(9) . . . . ?
C1 B1 B5 B6 -94.50(10) . . . . ?
C1 B1 B5 B9 7.69(12) . . . . ?
C1 B1 B5 B10 -54.68(12) . . . . ?
C1 B1 B6 B2 -32.86(9) . . . . ?
C1 B1 B6 B5 108.70(10) . . . . ?
C1 B1 B6 B7 6.77(12) . . . . ?
C1 B1 B6 B10 69.09(11) . . . . ?
C1 B2 B3 B4 40.64(9) . . . . ?
C1 B2 B3 B7 141.89(10) . . . . ?
C1 B2 B3 B8 103.93(10) . . . . ?
C1 B2 B6 B1 36.20(9) . . . . ?
C1 B2 B6 B5 0.79(14) . . . . ?
C1 B2 B6 B7 -99.16(11) . . . . ?
C1 B2 B6 B10 -63.29(12) . . . . ?
C1 B2 B7 B3 -33.22(9) . . . . ?
C1 B2 B7 B6 104.47(10) . . . . ?
C1 B2 B7 B8 4.22(13) . . . . ?
C1 B2 B7 B10 68.04(12) . . . . ?
C1 B3 B4 C2 46.16(9) . . . . ?
C1 B3 B4 B8 140.91(10) . . . . ?
C1 B3 B4 B9 106.89(10) . . . . ?
C1 B3 B7 B2 33.16(9) . . . . ?
C1 B3 B7 B6 -4.29(13) . . . . ?
C1 B3 B7 B8 -104.43(10) . . . . ?
C1 B3 B7 B10 -68.30(12) . . . . ?
C1 B3 B8 B4 -36.31(9) . . . . ?
C1 B3 B8 B7 98.99(11) . . . . ?
C1 B3 B8 B9 -0.93(14) . . . . ?
C1 B3 B8 B10 63.26(12) . . . . ?
C1 B4 B8 B3 32.94(9) . . . . ?
C1 B4 B8 B7 -6.82(12) . . . . ?
C1 B4 B8 B9 -108.67(10) . . . . ?
C1 B4 B8 B10 -69.20(11) . . . . ?
C1 B4 B9 K1 165.1(3) . . . 2_666 ?
C1 B4 B9 C2 -44.24(9) . . . . ?
C1 B4 B9 B5 -7.98(12) . . . . ?
C1 B4 B9 B8 94.38(10) . . . . ?
C1 B4 B9 B10 54.67(12) . . . . ?
C2 C1 B1 B2 -134.74(9) . . . . ?
C2 C1 B1 B5 -38.15(8) . . . . ?
C2 C1 B1 B6 -100.68(9) . . . . ?
C2 C1 B2 B1 35.80(7) . . . . ?
C2 C1 B2 B3 -98.54(9) . . . . ?
C2 C1 B2 B6 -0.12(11) . . . . ?
C2 C1 B2 B7 -64.41(10) . . . . ?
C2 C1 B3 B2 98.36(9) . . . . ?
C2 C1 B3 B4 -35.84(8) . . . . ?
C2 C1 B3 B7 64.37(10) . . . . ?
C2 C1 B3 B8 0.12(12) . . . . ?
C2 C1 B4 B3 134.78(9) . . . . ?
C2 C1 B4 B8 100.62(10) . . . . ?
C2 C1 B4 B9 38.22(8) . . . . ?
C2 C2 B1 C1 107.20(14) 2_666 . . . ?
C2 C2 B1 B2 146.68(13) 2_666 . . . ?
C2 C2 B1 B5 -115.31(15) 2_666 . . . ?
C2 C2 B1 B6 -151.10(13) 2_666 . . . ?
C2 C2 B4 C1 -107.29(13) 2_666 . . . ?
C2 C2 B4 B3 -146.68(13) 2_666 . . . ?
C2 C2 B4 B8 151.11(12) 2_666 . . . ?
C2 C2 B4 B9 115.27(14) 2_666 . . . ?
C2 C2 B5 B1 108.53(15) 2_666 . . . ?
C2 C2 B5 B6 145.48(13) 2_666 . . . ?
C2 C2 B5 B9 -114.31(15) 2_666 . . . ?
C2 C2 B5 B10 -151.01(13) 2_666 . . . ?
C2 C2 B9 K1 63.87(18) 2_666 . . 2_666 ?
C2 C2 B9 B4 -108.17(16) 2_666 . . . ?
C2 C2 B9 B5 114.28(16) 2_666 . . . ?
C2 C2 B9 B8 -145.33(14) 2_666 . . . ?
C2 C2 B9 B10 151.07(14) 2_666 . . . ?
C2 B1 B2 C1 -46.29(9) . . . . ?
C2 B1 B2 B3 -7.54(12) . . . . ?
C2 B1 B2 B6 94.77(10) . . . . ?
C2 B1 B2 B7 55.06(12) . . . . ?
C2 B1 B5 B6 -138.75(10) . . . . ?
C2 B1 B5 B9 -36.56(8) . . . . ?
C2 B1 B5 B10 -98.94(10) . . . . ?
C2 B1 B6 B2 -106.76(10) . . . . ?
C2 B1 B6 B5 34.79(9) . . . . ?
C2 B1 B6 B7 -67.14(11) . . . . ?
C2 B1 B6 B10 -4.82(12) . . . . ?
C2 B4 B8 B3 106.68(10) . . . . ?
C2 B4 B8 B7 66.92(11) . . . . ?
C2 B4 B8 B9 -34.93(8) . . . . ?
C2 B4 B8 B10 4.54(12) . . . . ?
C2 B4 B9 K1 -150.7(4) . . . 2_666 ?
C2 B4 B9 B5 36.26(8) . . . . ?
C2 B4 B9 B8 138.62(10) . . . . ?
C2 B4 B9 B10 98.91(10) . . . . ?
C2 B5 B6 B1 -36.43(9) . . . . ?
C2 B5 B6 B2 -1.19(13) . . . . ?
C2 B5 B6 B7 63.11(12) . . . . ?
C2 B5 B6 B10 98.85(10) . . . . ?
C2 B5 B9 K1 144.50(7) . . . 2_666 ?
C2 B5 B9 B4 -36.97(8) . . . . ?
C2 B5 B9 B8 -100.22(10) . . . . ?
C2 B5 B9 B10 -138.34(10) . . . . ?
C2 B5 B10 K1 109.70(8) . . . 2_666 ?
C2 B5 B10 B6 -101.60(10) . . . . ?
C2 B5 B10 B7 -65.44(12) . . . . ?
C2 B5 B10 B8 -1.64(12) . . . . ?
C2 B5 B10 B9 35.84(9) . . . . ?
C2 B9 B10 K1 -129.63(8) . . . 2_666 ?
C2 B9 B10 B5 -35.81(9) . . . . ?
C2 B9 B10 B6 1.85(13) . . . . ?
C2 B9 B10 B7 65.47(12) . . . . ?
C2 B9 B10 B8 101.79(10) . . . . ?
B1 C1 B2 B3 -134.34(9) . . . . ?
B1 C1 B2 B6 -35.91(9) . . . . ?
B1 C1 B2 B7 -100.21(10) . . . . ?
B1 C1 B3 B2 42.90(9) . . . . ?
B1 C1 B3 B4 -91.31(10) . . . . ?
B1 C1 B3 B7 8.90(12) . . . . ?
B1 C1 B3 B8 -55.34(12) . . . . ?
B1 C1 B4 C2 -26.26(8) . . . . ?
B1 C1 B4 B3 108.53(9) . . . . ?
B1 C1 B4 B8 74.36(10) . . . . ?
B1 C1 B4 B9 11.97(11) . . . . ?
B1 C2 B4 C1 27.60(8) . . . . ?
B1 C2 B4 B3 -11.79(12) . . . . ?
B1 C2 B4 B8 -73.99(10) . . . . ?
B1 C2 B4 B9 -109.84(10) . . . . ?
B1 C2 B5 B6 36.95(9) . . . . ?
B1 C2 B5 B9 137.16(9) . . . . ?
B1 C2 B5 B10 100.46(10) . . . . ?
B1 C2 B9 K1 -92.49(11) . . . 2_666 ?
B1 C2 B9 B4 95.46(10) . . . . ?
B1 C2 B9 B5 -42.09(10) . . . . ?
B1 C2 B9 B8 58.30(13) . . . . ?
B1 C2 B9 B10 -5.30(13) . . . . ?
B1 B2 B3 C1 -40.54(9) . . . . ?
B1 B2 B3 B4 0.11(12) . . . . ?
B1 B2 B3 B7 101.35(10) . . . . ?
B1 B2 B3 B8 63.40(11) . . . . ?
B1 B2 B6 B5 -35.41(9) . . . . ?
B1 B2 B6 B7 -135.36(10) . . . . ?
B1 B2 B6 B10 -99.49(10) . . . . ?
B1 B2 B7 B3 -97.85(10) . . . . ?
B1 B2 B7 B6 39.84(9) . . . . ?
B1 B2 B7 B8 -60.41(12) . . . . ?
B1 B2 B7 B10 3.40(13) . . . . ?
B1 B5 B6 B2 35.24(9) . . . . ?
B1 B5 B6 B7 99.54(10) . . . . ?
B1 B5 B6 B10 135.28(10) . . . . ?
B1 B5 B9 K1 -178.36(7) . . . 2_666 ?
B1 B5 B9 C2 37.14(8) . . . . ?
B1 B5 B9 B4 0.17(11) . . . . ?
B1 B5 B9 B8 -63.08(11) . . . . ?
B1 B5 B9 B10 -101.21(10) . . . . ?
B1 B5 B10 K1 171.59(8) . . . 2_666 ?
B1 B5 B10 B6 -39.71(9) . . . . ?
B1 B5 B10 B7 -3.55(13) . . . . ?
B1 B5 B10 B8 60.25(12) . . . . ?
B1 B5 B10 B9 97.73(10) . . . . ?
B1 B6 B7 B2 -39.64(9) . . . . ?
B1 B6 B7 B3 -1.75(12) . . . . ?
B1 B6 B7 B8 60.74(11) . . . . ?
B1 B6 B7 B10 100.10(10) . . . . ?
B1 B6 B10 K1 85.67(12) . . . 2_666 ?
B1 B6 B10 B5 39.95(9) . . . . ?
B1 B6 B10 B7 -99.92(10) . . . . ?
B1 B6 B10 B8 -60.62(12) . . . . ?
B1 B6 B10 B9 1.91(13) . . . . ?
B2 C1 B1 C2 134.74(9) . . . . ?
B2 C1 B1 B5 96.59(10) . . . . ?
B2 C1 B1 B6 34.06(9) . . . . ?
B2 C1 B3 B4 -134.21(10) . . . . ?
B2 C1 B3 B7 -33.99(9) . . . . ?
B2 C1 B3 B8 -98.24(11) . . . . ?
B2 C1 B4 C2 -90.73(9) . . . . ?
B2 C1 B4 B3 44.05(10) . . . . ?
B2 C1 B4 B8 9.89(12) . . . . ?
B2 C1 B4 B9 -52.50(12) . . . . ?
B2 B1 B5 C2 104.60(10) . . . . ?
B2 B1 B5 B6 -34.16(9) . . . . ?
B2 B1 B5 B9 68.03(11) . . . . ?
B2 B1 B5 B10 5.66(13) . . . . ?
B2 B1 B6 B5 141.55(10) . . . . ?
B2 B1 B6 B7 39.62(9) . . . . ?
B2 B1 B6 B10 101.94(11) . . . . ?
B2 B3 B4 C1 -38.82(8) . . . . ?
B2 B3 B4 C2 7.33(12) . . . . ?
B2 B3 B4 B8 102.09(10) . . . . ?
B2 B3 B4 B9 68.07(11) . . . . ?
B2 B3 B7 B6 -37.45(9) . . . . ?
B2 B3 B7 B8 -137.59(10) . . . . ?
B2 B3 B7 B10 -101.46(10) . . . . ?
B2 B3 B8 B4 -97.63(10) . . . . ?
B2 B3 B8 B7 37.67(9) . . . . ?
B2 B3 B8 B9 -62.26(12) . . . . ?
B2 B3 B8 B10 1.93(12) . . . . ?
B2 B6 B7 B3 37.89(9) . . . . ?
B2 B6 B7 B8 100.38(10) . . . . ?
B2 B6 B7 B10 139.74(10) . . . . ?
B2 B6 B10 K1 149.32(8) . . . 2_666 ?
B2 B6 B10 B5 103.59(10) . . . . ?
B2 B6 B10 B7 -36.27(9) . . . . ?
B2 B6 B10 B8 3.03(12) . . . . ?
B2 B6 B10 B9 65.56(12) . . . . ?
B2 B7 B8 B3 -37.94(9) . . . . ?
B2 B7 B8 B4 1.83(13) . . . . ?
B2 B7 B8 B9 65.89(12) . . . . ?
B2 B7 B8 B10 102.04(10) . . . . ?
B2 B7 B10 K1 -160.3(3) . . . 2_666 ?
B2 B7 B10 B5 0.11(13) . . . . ?
B2 B7 B10 B6 35.98(9) . . . . ?
B2 B7 B10 B8 -99.87(10) . . . . ?
B2 B7 B10 B9 -63.94(12) . . . . ?
B3 C1 B1 C2 90.78(9) . . . . ?
B3 C1 B1 B2 -43.96(9) . . . . ?
B3 C1 B1 B5 52.63(12) . . . . ?
B3 C1 B1 B6 -9.90(12) . . . . ?
B3 C1 B2 B1 134.34(9) . . . . ?
B3 C1 B2 B6 98.42(11) . . . . ?
B3 C1 B2 B7 34.13(9) . . . . ?
B3 C1 B4 C2 -134.78(9) . . . . ?
B3 C1 B4 B8 -34.16(9) . . . . ?
B3 C1 B4 B9 -96.56(11) . . . . ?
B3 B2 B6 B1 97.63(10) . . . . ?
B3 B2 B6 B5 62.21(12) . . . . ?
B3 B2 B6 B7 -37.74(9) . . . . ?
B3 B2 B6 B10 -1.86(12) . . . . ?
B3 B2 B7 B6 137.69(10) . . . . ?
B3 B2 B7 B8 37.44(9) . . . . ?
B3 B2 B7 B10 101.25(10) . . . . ?
B3 B4 B8 B7 -39.75(9) . . . . ?
B3 B4 B8 B9 -141.61(10) . . . . ?
B3 B4 B8 B10 -102.14(10) . . . . ?
B3 B4 B9 K1 104.8(4) . . . 2_666 ?
B3 B4 B9 C2 -104.52(10) . . . . ?
B3 B4 B9 B5 -68.26(11) . . . . ?
B3 B4 B9 B8 34.10(9) . . . . ?
B3 B4 B9 B10 -5.61(12) . . . . ?
B3 B7 B8 B4 39.77(9) . . . . ?
B3 B7 B8 B9 103.83(10) . . . . ?
B3 B7 B8 B10 139.97(10) . . . . ?
B3 B7 B10 K1 -96.1(3) . . . 2_666 ?
B3 B7 B10 B5 64.28(12) . . . . ?
B3 B7 B10 B6 100.15(10) . . . . ?
B3 B7 B10 B8 -35.70(9) . . . . ?
B3 B7 B10 B9 0.23(13) . . . . ?
B3 B8 B9 K1 157.54(8) . . . 2_666 ?
B3 B8 B9 C2 1.43(13) . . . . ?
B3 B8 B9 B4 -35.24(9) . . . . ?
B3 B8 B9 B5 62.41(12) . . . . ?
B3 B8 B9 B10 100.26(11) . . . . ?
B3 B8 B10 K1 -157.46(7) . . . 2_666 ?
B3 B8 B10 B5 -65.68(12) . . . . ?
B3 B8 B10 B6 -3.06(12) . . . . ?
B3 B8 B10 B7 36.17(9) . . . . ?
B3 B8 B10 B9 -103.59(10) . . . . ?
B4 C1 B1 C2 26.29(8) . . . . ?
B4 C1 B1 B2 -108.44(9) . . . . ?
B4 C1 B1 B5 -11.85(11) . . . . ?
B4 C1 B1 B6 -74.38(10) . . . . ?
B4 C1 B2 B1 91.34(10) . . . . ?
B4 C1 B2 B3 -43.00(9) . . . . ?
B4 C1 B2 B6 55.43(12) . . . . ?
B4 C1 B2 B7 -8.87(13) . . . . ?
B4 C1 B3 B2 134.21(10) . . . . ?
B4 C1 B3 B7 100.21(10) . . . . ?
B4 C1 B3 B8 35.97(9) . . . . ?
B4 C2 B1 C1 -27.61(8) . . . . ?
B4 C2 B1 B2 11.87(12) . . . . ?
B4 C2 B1 B5 109.88(9) . . . . ?
B4 C2 B1 B6 74.10(10) . . . . ?
B4 C2 B5 B1 -95.58(10) . . . . ?
B4 C2 B5 B6 -58.63(12) . . . . ?
B4 C2 B5 B9 41.58(9) . . . . ?
B4 C2 B5 B10 4.88(13) . . . . ?
B4 C2 B9 K1 172.05(11) . . . 2_666 ?
B4 C2 B9 B5 -137.55(9) . . . . ?
B4 C2 B9 B8 -37.16(9) . . . . ?
B4 C2 B9 B10 -100.76(10) . . . . ?
B4 B3 B7 B2 97.77(10) . . . . ?
B4 B3 B7 B6 60.32(12) . . . . ?
B4 B3 B7 B8 -39.83(9) . . . . ?
B4 B3 B7 B10 -3.69(13) . . . . ?
B4 B3 B8 B7 135.30(10) . . . . ?
B4 B3 B8 B9 35.37(10) . . . . ?
B4 B3 B8 B10 99.56(10) . . . . ?
B4 B8 B9 K1 -167.21(9) . . . 2_666 ?
B4 B8 B9 C2 36.67(9) . . . . ?
B4 B8 B9 B5 97.65(10) . . . . ?
B4 B8 B9 B10 135.50(10) . . . . ?
B4 B8 B10 K1 -93.64(9) . . . 2_666 ?
B4 B8 B10 B5 -1.87(12) . . . . ?
B4 B8 B10 B6 60.75(11) . . . . ?
B4 B8 B10 B7 99.98(10) . . . . ?
B4 B8 B10 B9 -39.78(9) . . . . ?
B4 B9 B10 K1 168.22(8) . . . 2_666 ?
B4 B9 B10 B5 -97.96(10) . . . . ?
B4 B9 B10 B6 -60.31(12) . . . . ?
B4 B9 B10 B7 3.32(12) . . . . ?
B4 B9 B10 B8 39.64(9) . . . . ?
B5 C2 B1 C1 -137.49(9) . . . . ?
B5 C2 B1 B2 -98.00(10) . . . . ?
B5 C2 B1 B6 -35.78(9) . . . . ?
B5 C2 B4 C1 95.59(10) . . . . ?
B5 C2 B4 B3 56.20(13) . . . . ?
B5 C2 B4 B8 -6.00(12) . . . . ?
B5 C2 B4 B9 -41.85(9) . . . . ?
B5 C2 B9 K1 -50.41(10) . . . 2_666 ?
B5 C2 B9 B4 137.55(9) . . . . ?
B5 C2 B9 B8 100.39(10) . . . . ?
B5 C2 B9 B10 36.79(9) . . . . ?
B5 B1 B2 C1 -106.94(10) . . . . ?
B5 B1 B2 B3 -68.19(11) . . . . ?
B5 B1 B2 B6 34.12(9) . . . . ?
B5 B1 B2 B7 -5.59(13) . . . . ?
B5 B1 B6 B2 -141.55(10) . . . . ?
B5 B1 B6 B7 -101.93(10) . . . . ?
B5 B1 B6 B10 -39.61(9) . . . . ?
B5 B6 B7 B2 -103.71(10) . . . . ?
B5 B6 B7 B3 -65.82(12) . . . . ?
B5 B6 B7 B8 -3.33(12) . . . . ?
B5 B6 B7 B10 36.03(9) . . . . ?
B5 B6 B10 K1 45.73(10) . . . 2_666 ?
B5 B6 B10 B7 -139.87(10) . . . . ?
B5 B6 B10 B8 -100.57(10) . . . . ?
B5 B6 B10 B9 -38.04(9) . . . . ?
B5 B9 B10 K1 -93.82(7) . . . 2_666 ?
B5 B9 B10 B6 37.65(9) . . . . ?
B5 B9 B10 B7 101.28(10) . . . . ?
B5 B9 B10 B8 137.60(10) . . . . ?
B6 B1 B2 C1 -141.06(10) . . . . ?
B6 B1 B2 B3 -102.31(10) . . . . ?
B6 B1 B2 B7 -39.71(9) . . . . ?
B6 B1 B5 C2 138.75(10) . . . . ?
B6 B1 B5 B9 102.19(10) . . . . ?
B6 B1 B5 B10 39.82(9) . . . . ?
B6 B2 B3 C1 -103.97(10) . . . . ?
B6 B2 B3 B4 -63.33(11) . . . . ?
B6 B2 B3 B7 37.92(9) . . . . ?
B6 B2 B3 B8 -0.04(12) . . . . ?
B6 B2 B7 B3 -137.69(10) . . . . ?
B6 B2 B7 B8 -100.25(10) . . . . ?
B6 B2 B7 B10 -36.44(9) . . . . ?
B6 B5 B9 K1 -115.32(8) . . . 2_666 ?
B6 B5 B9 C2 100.17(10) . . . . ?
B6 B5 B9 B4 63.20(11) . . . . ?
B6 B5 B9 B8 -0.05(12) . . . . ?
B6 B5 B9 B10 -38.17(9) . . . . ?
B6 B5 B10 K1 -148.70(8) . . . 2_666 ?
B6 B5 B10 B7 36.16(10) . . . . ?
B6 B5 B10 B8 99.96(10) . . . . ?
B6 B5 B10 B9 137.45(10) . . . . ?
B6 B7 B8 B3 -100.53(10) . . . . ?
B6 B7 B8 B4 -60.76(12) . . . . ?
B6 B7 B8 B9 3.30(12) . . . . ?
B6 B7 B8 B10 39.44(9) . . . . ?
B6 B7 B10 K1 163.7(3) . . . 2_666 ?
B6 B7 B10 B5 -35.87(9) . . . . ?
B6 B7 B10 B8 -135.85(9) . . . . ?
B6 B7 B10 B9 -99.92(10) . . . . ?
B7 B2 B3 C1 -141.89(10) . . . . ?
B7 B2 B3 B4 -101.25(10) . . . . ?
B7 B2 B3 B8 -37.96(9) . . . . ?
B7 B2 B6 B1 135.36(10) . . . . ?
B7 B2 B6 B5 99.95(11) . . . . ?
B7 B2 B6 B10 35.87(9) . . . . ?
B7 B3 B4 C1 -101.16(10) . . . . ?
B7 B3 B4 C2 -55.01(12) . . . . ?
B7 B3 B4 B8 39.75(9) . . . . ?
B7 B3 B4 B9 5.73(12) . . . . ?
B7 B3 B8 B4 -135.30(10) . . . . ?
B7 B3 B8 B9 -99.92(11) . . . . ?
B7 B3 B8 B10 -35.73(9) . . . . ?
B7 B6 B10 K1 -174.41(11) . . . 2_666 ?
B7 B6 B10 B5 139.87(10) . . . . ?
B7 B6 B10 B8 39.30(9) . . . . ?
B7 B6 B10 B9 101.83(10) . . . . ?
B7 B8 B9 K1 93.12(9) . . . 2_666 ?
B7 B8 B9 C2 -63.00(12) . . . . ?
B7 B8 B9 B4 -99.67(10) . . . . ?
B7 B8 B9 B5 -2.02(12) . . . . ?
B7 B8 B9 B10 35.83(9) . . . . ?
B7 B8 B10 K1 166.38(8) . . . 2_666 ?
B7 B8 B10 B5 -101.85(10) . . . . ?
B7 B8 B10 B6 -39.23(9) . . . . ?
B7 B8 B10 B9 -139.76(10) . . . . ?
B8 B3 B4 C1 -140.91(10) . . . . ?
B8 B3 B4 C2 -94.76(10) . . . . ?
B8 B3 B4 B9 -34.02(9) . . . . ?
B8 B3 B7 B2 137.59(10) . . . . ?
B8 B3 B7 B6 100.14(10) . . . . ?
B8 B3 B7 B10 36.13(9) . . . . ?
B8 B4 B9 K1 70.7(4) . . . 2_666 ?
B8 B4 B9 C2 -138.62(10) . . . . ?
B8 B4 B9 B5 -102.36(10) . . . . ?
B8 B4 B9 B10 -39.71(9) . . . . ?
B8 B7 B10 K1 -60.4(3) . . . 2_666 ?
B8 B7 B10 B5 99.98(10) . . . . ?
B8 B7 B10 B6 135.85(9) . . . . ?
B8 B7 B10 B9 35.93(9) . . . . ?
B8 B9 B10 K1 128.58(7) . . . 2_666 ?
B8 B9 B10 B5 -137.60(10) . . . . ?
B8 B9 B10 B6 -99.95(10) . . . . ?
B8 B9 B10 B7 -36.32(9) . . . . ?
B9 C2 B1 C1 -95.27(10) . . . . ?
B9 C2 B1 B2 -55.78(13) . . . . ?
B9 C2 B1 B5 42.22(10) . . . . ?
B9 C2 B1 B6 6.44(13) . . . . ?
B9 C2 B4 C1 137.44(9) . . . . ?
B9 C2 B4 B3 98.04(10) . . . . ?
B9 C2 B4 B8 35.84(9) . . . . ?
B9 C2 B5 B1 -137.16(9) . . . . ?
B9 C2 B5 B6 -100.22(10) . . . . ?
B9 C2 B5 B10 -36.70(9) . . . . ?
B9 B4 B8 B3 141.61(10) . . . . ?
B9 B4 B8 B7 101.86(10) . . . . ?
B9 B4 B8 B10 39.47(9) . . . . ?
B9 B5 B6 B1 -97.44(10) . . . . ?
B9 B5 B6 B2 -62.20(12) . . . . ?
B9 B5 B6 B7 2.10(12) . . . . ?
B9 B5 B6 B10 37.84(9) . . . . ?
B9 B5 B10 K1 73.86(6) . . . 2_666 ?
B9 B5 B10 B6 -137.45(10) . . . . ?
B9 B5 B10 B7 -101.29(11) . . . . ?
B9 B5 B10 B8 -37.49(9) . . . . ?
B9 B8 B10 K1 -53.87(7) . . . 2_666 ?
B9 B8 B10 B5 37.91(9) . . . . ?
B9 B8 B10 B6 100.53(10) . . . . ?
B9 B8 B10 B7 139.76(10) . . . . ?
B10 B5 B6 B1 -135.28(10) . . . . ?
B10 B5 B6 B2 -100.04(11) . . . . ?
B10 B5 B6 B7 -35.74(9) . . . . ?
B10 B5 B9 K1 -77.15(6) . . . 2_666 ?
B10 B5 B9 C2 138.34(10) . . . . ?
B10 B5 B9 B4 101.38(10) . . . . ?
B10 B5 B9 B8 38.12(9) . . . . ?
B10 B6 B7 B2 -139.74(10) . . . . ?
B10 B6 B7 B3 -101.85(10) . . . . ?
B10 B6 B7 B8 -39.36(9) . . . . ?
B10 B7 B8 B3 -139.97(10) . . . . ?
B10 B7 B8 B4 -100.21(10) . . . . ?
B10 B7 B8 B9 -36.14(9) . . . . ?
B10 B8 B9 K1 57.28(8) . . . 2_666 ?
B10 B8 B9 C2 -98.83(10) . . . . ?
B10 B8 B9 B4 -135.50(10) . . . . ?
B10 B8 B9 B5 -37.85(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jrxr01177a
_database_code_depnum_ccdc_archive 'CCDC 2314229'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H20 B20 S2'
_chemical_formula_sum            'C4 H20 B20 S2'
_chemical_formula_weight         348.52
_chemical_absolute_configuration ad
_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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.2698(8)
_cell_length_b                   6.9867(2)
_cell_length_c                   12.5238(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1861.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.618
_cell_measurement_theta_min      3.069
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.9481.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 PHOTON-II
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4067
_reflns_number_total             4612
_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+ Ver. 8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.097
_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)+(0.0394P)²+0.0530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S1 S 0.43264(3) 0.96245(9) 0.39677(6) 0.04811(18) Uani 1 1 d . . . . .
S2 S 0.38697(3) 0.80546(10) 0.28411(6) 0.04656(17) Uani 1 1 d . . . . .
C1 C 0.44677(11) 0.7860(3) 0.4976(2) 0.0376(5) Uani 1 1 d . . . . .
C2 C 0.38850(10) 0.6382(3) 0.53409(18) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.32401(10) 0.6482(3) 0.47941(17) 0.0287(4) Uani 1 1 d . . . . .
C4 C 0.31745(11) 0.7343(3) 0.35484(19) 0.0354(5) Uani 1 1 d . . . . .
B1 B 0.45384(13) 0.5493(4) 0.4635(3) 0.0387(6) Uani 1 1 d . . . . .
H1 H 0.4456(13) 0.500(4) 0.376(3) 0.046(7) Uiso 1 1 d . . . . .
B2 B 0.51899(15) 0.6813(5) 0.5110(3) 0.0501(8) Uani 1 1 d . . . . .
H2 H 0.5545(18) 0.725(5) 0.453(3) 0.079(11) Uiso 1 1 d . . . . .
B3 B 0.49076(16) 0.8511(5) 0.6062(3) 0.0518(8) Uani 1 1 d . . . . .
H3 H 0.5049(18) 0.998(5) 0.605(3) 0.070(10) Uiso 1 1 d . . . . .
B4 B 0.40780(15) 0.8237(4) 0.6200(2) 0.0411(6) Uani 1 1 d . . . . .
H4 H 0.3763(12) 0.946(4) 0.624(2) 0.037(7) Uiso 1 1 d . . . . .
B5 B 0.42057(13) 0.4229(4) 0.5722(2) 0.0371(6) Uani 1 1 d . . . . .
H5 H 0.3936(13) 0.287(4) 0.557(2) 0.046(8) Uiso 1 1 d . . . . .
B6 B 0.50356(15) 0.4489(5) 0.5605(3) 0.0509(8) Uani 1 1 d . . . . .
H6 H 0.5338(16) 0.315(5) 0.541(3) 0.071(10) Uiso 1 1 d . . . . .
B7 B 0.52666(16) 0.6355(6) 0.6491(3) 0.0565(9) Uani 1 1 d . . . . .
H7 H 0.5733(16) 0.637(5) 0.682(3) 0.078(11) Uiso 1 1 d . . . . .
B8 B 0.45828(17) 0.7235(5) 0.7155(3) 0.0512(8) Uani 1 1 d . . . . .
H8 H 0.4592(13) 0.793(4) 0.794(3) 0.055(8) Uiso 1 1 d . . . . .
B9 B 0.39303(14) 0.5900(4) 0.6688(2) 0.0384(6) Uani 1 1 d . . . . .
H9 H 0.3500(14) 0.564(4) 0.710(3) 0.057(9) Uiso 1 1 d . . . . .
B10 B 0.46639(16) 0.4737(5) 0.6868(3) 0.0485(7) Uani 1 1 d . . . . .
H10 H 0.4729(14) 0.374(4) 0.753(2) 0.052(8) Uiso 1 1 d . . . . .
B11 B 0.30981(14) 0.4880(4) 0.3765(2) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.3464(13) 0.402(4) 0.350(2) 0.043(7) Uiso 1 1 d . . . . .
B12 B 0.26942(13) 0.4701(4) 0.5002(3) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.2817(13) 0.364(4) 0.553(2) 0.045(7) Uiso 1 1 d . . . . .
B13 B 0.25718(13) 0.7064(4) 0.5496(3) 0.0400(6) Uani 1 1 d . . . . .
H13 H 0.2637(13) 0.747(4) 0.634(2) 0.046(7) Uiso 1 1 d . . . . .
B14 B 0.28859(14) 0.8727(4) 0.4575(3) 0.0393(6) Uani 1 1 d . . . . .
H14 H 0.3163(13) 1.002(4) 0.483(2) 0.041(7) Uiso 1 1 d . . . . .
B15 B 0.26117(15) 0.6147(4) 0.2853(3) 0.0455(7) Uani 1 1 d . . . . .
H15 H 0.2723(14) 0.595(4) 0.202(3) 0.057(9) Uiso 1 1 d . . . . .
B16 B 0.22861(15) 0.4488(4) 0.3767(3) 0.0477(7) Uani 1 1 d . . . . .
H16 H 0.2105(14) 0.311(4) 0.353(3) 0.060(9) Uiso 1 1 d . . . . .
B17 B 0.19501(14) 0.5816(5) 0.4849(3) 0.0477(7) Uani 1 1 d . . . . .
H17 H 0.1541(14) 0.528(4) 0.526(3) 0.054(8) Uiso 1 1 d . . . . .
B18 B 0.20744(15) 0.8291(5) 0.4588(3) 0.0489(7) Uani 1 1 d . . . . .
H18 H 0.1772(15) 0.940(4) 0.490(3) 0.059(9) Uiso 1 1 d . . . . .
B19 B 0.24782(15) 0.8496(5) 0.3354(3) 0.0465(7) Uani 1 1 d . . . . .
H19 H 0.2523(15) 0.966(5) 0.290(3) 0.067(10) Uiso 1 1 d . . . . .
B20 B 0.18985(16) 0.6691(5) 0.3514(3) 0.0529(8) Uani 1 1 d . . . . .
H20 H 0.1454(15) 0.692(4) 0.314(3) 0.067(9) Uiso 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
S1 S2 2.0341(11) . ?
S1 C1 1.790(2) . ?
S2 C4 1.794(2) . ?
C1 C2 1.676(3) . ?
C1 B1 1.715(4) . ?
C1 B2 1.710(4) . ?
C1 B3 1.712(4) . ?
C1 B4 1.761(4) . ?
C2 C3 1.535(3) . ?
C2 B1 1.760(4) . ?
C2 B4 1.733(3) . ?
C2 B5 1.719(3) . ?
C2 B9 1.723(4) . ?
C3 C4 1.678(3) . ?
C3 B11 1.734(3) . ?
C3 B12 1.722(3) . ?
C3 B13 1.720(4) . ?
C3 B14 1.762(3) . ?
C4 B11 1.750(3) . ?
C4 B14 1.722(4) . ?
C4 B15 1.700(4) . ?
C4 B19 1.703(4) . ?
B1 H1 1.17(3) . ?
B1 B2 1.768(4) . ?
B1 B5 1.770(4) . ?
B1 B6 1.757(4) . ?
B2 H2 1.09(4) . ?
B2 B3 1.786(5) . ?
B2 B6 1.769(5) . ?
B2 B7 1.767(5) . ?
B3 H3 1.07(4) . ?
B3 B4 1.783(4) . ?
B3 B7 1.772(5) . ?
B3 B8 1.774(5) . ?
B4 H4 1.09(3) . ?
B4 B8 1.753(4) . ?
B4 B9 1.772(4) . ?
B5 H5 1.13(3) . ?
B5 B6 1.780(4) . ?
B5 B9 1.781(4) . ?
B5 B10 1.771(4) . ?
B6 H6 1.16(3) . ?
B6 B7 1.781(5) . ?
B6 B10 1.777(5) . ?
B7 H7 1.07(4) . ?
B7 B8 1.784(5) . ?
B7 B10 1.773(5) . ?
B8 H8 1.10(3) . ?
B8 B9 1.772(4) . ?
B8 B10 1.790(5) . ?
B9 H9 1.07(3) . ?
B9 B10 1.773(5) . ?
B10 H10 1.09(3) . ?
B11 H11 1.04(3) . ?
B11 B12 1.776(4) . ?
B11 B15 1.777(4) . ?
B11 B16 1.749(4) . ?
B12 H12 1.03(3) . ?
B12 B13 1.782(4) . ?
B12 B16 1.780(4) . ?
B12 B17 1.774(4) . ?
B13 H13 1.10(3) . ?
B13 B14 1.769(4) . ?
B13 B17 1.779(4) . ?
B13 B18 1.775(4) . ?
B14 H14 1.13(3) . ?
B14 B18 1.753(5) . ?
B14 B19 1.766(4) . ?
B15 H15 1.08(3) . ?
B15 B16 1.770(5) . ?
B15 B19 1.781(4) . ?
B15 B20 1.770(5) . ?
B16 H16 1.08(3) . ?
B16 B17 1.792(5) . ?
B16 B20 1.775(5) . ?
B17 H17 1.08(3) . ?
B17 B18 1.780(5) . ?
B17 B20 1.784(5) . ?
B18 H18 1.08(3) . ?
B18 B19 1.773(5) . ?
B18 B20 1.788(5) . ?
B19 H19 1.00(4) . ?
B19 B20 1.775(5) . ?
B20 H20 1.07(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S2 101.44(9) . . ?
C4 S2 S1 101.57(9) . . ?
C2 C1 S1 119.48(16) . . ?
C2 C1 B1 62.53(15) . . ?
C2 C1 B2 111.97(18) . . ?
C2 C1 B3 110.58(19) . . ?
C2 C1 B4 60.49(14) . . ?
B1 C1 S1 120.18(18) . . ?
B1 C1 B4 113.72(19) . . ?
B2 C1 S1 120.95(18) . . ?
B2 C1 B1 62.15(17) . . ?
B2 C1 B3 62.9(2) . . ?
B2 C1 B4 113.7(2) . . ?
B3 C1 S1 117.99(17) . . ?
B3 C1 B1 114.0(2) . . ?
B3 C1 B4 61.77(18) . . ?
B4 C1 S1 115.59(17) . . ?
C1 C2 B1 59.81(15) . . ?
C1 C2 B4 62.18(15) . . ?
C1 C2 B5 108.73(18) . . ?
C1 C2 B9 110.23(18) . . ?
C3 C2 C1 120.75(18) . . ?
C3 C2 B1 119.84(19) . . ?
C3 C2 B4 117.04(19) . . ?
C3 C2 B5 121.21(18) . . ?
C3 C2 B9 119.72(19) . . ?
B4 C2 B1 112.85(19) . . ?
B5 C2 B1 61.13(16) . . ?
B5 C2 B4 112.84(19) . . ?
B5 C2 B9 62.29(16) . . ?
B9 C2 B1 112.23(19) . . ?
B9 C2 B4 61.68(16) . . ?
C2 C3 C4 120.37(18) . . ?
C2 C3 B11 117.27(18) . . ?
C2 C3 B12 120.15(18) . . ?
C2 C3 B13 121.41(18) . . ?
C2 C3 B14 119.47(18) . . ?
C4 C3 B11 61.68(14) . . ?
C4 C3 B12 110.11(18) . . ?
C4 C3 B13 108.78(18) . . ?
C4 C3 B14 60.04(14) . . ?
B11 C3 B14 112.63(18) . . ?
B12 C3 B11 61.86(16) . . ?
B12 C3 B14 112.26(19) . . ?
B13 C3 B11 112.87(19) . . ?
B13 C3 B12 62.37(16) . . ?
B13 C3 B14 61.04(16) . . ?
C3 C4 S2 119.33(16) . . ?
C3 C4 B11 60.73(13) . . ?
C3 C4 B14 62.39(14) . . ?
C3 C4 B15 111.0(2) . . ?
C3 C4 B19 112.0(2) . . ?
B11 C4 S2 115.18(16) . . ?
B14 C4 S2 120.46(17) . . ?
B14 C4 B11 113.79(18) . . ?
B15 C4 S2 117.61(19) . . ?
B15 C4 B11 61.99(16) . . ?
B15 C4 B14 114.1(2) . . ?
B15 C4 B19 63.08(17) . . ?
B19 C4 S2 121.01(18) . . ?
B19 C4 B11 114.0(2) . . ?
B19 C4 B14 62.05(17) . . ?
C1 B1 C2 57.66(14) . . ?
C1 B1 H1 120.6(14) . . ?
C1 B1 B2 58.78(17) . . ?
C1 B1 B5 104.7(2) . . ?
C1 B1 B6 105.4(2) . . ?
C2 B1 H1 117.4(14) . . ?
C2 B1 B2 105.4(2) . . ?
C2 B1 B5 58.29(15) . . ?
B2 B1 H1 126.1(14) . . ?
B2 B1 B5 108.4(2) . . ?
B5 B1 H1 121.1(13) . . ?
B6 B1 C2 105.6(2) . . ?
B6 B1 H1 128.6(14) . . ?
B6 B1 B2 60.26(19) . . ?
B6 B1 B5 60.64(17) . . ?
C1 B2 B1 59.07(16) . . ?
C1 B2 H2 116(2) . . ?
C1 B2 B3 58.59(18) . . ?
C1 B2 B6 105.1(2) . . ?
C1 B2 B7 104.8(3) . . ?
B1 B2 H2 118(2) . . ?
B1 B2 B3 107.9(2) . . ?
B1 B2 B6 59.57(18) . . ?
B3 B2 H2 119.6(19) . . ?
B6 B2 H2 128.1(19) . . ?
B6 B2 B3 108.2(2) . . ?
B7 B2 B1 107.9(2) . . ?
B7 B2 H2 130(2) . . ?
B7 B2 B3 59.8(2) . . ?
B7 B2 B6 60.5(2) . . ?
C1 B3 B2 58.48(18) . . ?
C1 B3 H3 113.3(19) . . ?
C1 B3 B4 60.49(17) . . ?
C1 B3 B7 104.5(2) . . ?
C1 B3 B8 105.5(2) . . ?
B2 B3 H3 122.2(19) . . ?
B4 B3 B2 109.0(2) . . ?
B4 B3 H3 112(2) . . ?
B7 B3 B2 59.6(2) . . ?
B7 B3 H3 134(2) . . ?
B7 B3 B4 107.8(2) . . ?
B7 B3 B8 60.4(2) . . ?
B8 B3 B2 108.2(2) . . ?
B8 B3 H3 127.2(19) . . ?
B8 B3 B4 59.07(18) . . ?
C1 B4 B3 57.75(17) . . ?
C1 B4 H4 116.9(14) . . ?
C1 B4 B9 104.2(2) . . ?
C2 B4 C1 57.33(14) . . ?
C2 B4 B3 104.7(2) . . ?
C2 B4 H4 118.3(14) . . ?
C2 B4 B8 105.7(2) . . ?
C2 B4 B9 58.88(15) . . ?
B3 B4 H4 122.1(13) . . ?
B8 B4 C1 104.2(2) . . ?
B8 B4 B3 60.19(19) . . ?
B8 B4 H4 131.0(14) . . ?
B8 B4 B9 60.33(17) . . ?
B9 B4 B3 107.9(2) . . ?
B9 B4 H4 126.6(14) . . ?
C2 B5 B1 60.58(15) . . ?
C2 B5 H5 119.2(14) . . ?
C2 B5 B6 106.4(2) . . ?
C2 B5 B9 58.96(15) . . ?
C2 B5 B10 105.5(2) . . ?
B1 B5 H5 119.4(15) . . ?
B1 B5 B6 59.33(17) . . ?
B1 B5 B9 109.10(19) . . ?
B1 B5 B10 107.7(2) . . ?
B6 B5 H5 125.2(14) . . ?
B6 B5 B9 108.4(2) . . ?
B9 B5 H5 120.2(15) . . ?
B10 B5 H5 126.1(15) . . ?
B10 B5 B6 60.03(19) . . ?
B10 B5 B9 59.90(18) . . ?
B1 B6 B2 60.17(18) . . ?
B1 B6 B5 60.03(16) . . ?
B1 B6 H6 120.8(19) . . ?
B1 B6 B7 107.7(2) . . ?
B1 B6 B10 108.0(2) . . ?
B2 B6 B5 107.8(2) . . ?
B2 B6 H6 124.4(17) . . ?
B2 B6 B7 59.7(2) . . ?
B2 B6 B10 107.8(3) . . ?
B5 B6 H6 119.0(17) . . ?
B5 B6 B7 107.3(2) . . ?
B7 B6 H6 124.5(18) . . ?
B10 B6 B5 59.73(18) . . ?
B10 B6 H6 120.6(18) . . ?
B10 B6 B7 59.8(2) . . ?
B2 B7 B3 60.6(2) . . ?
B2 B7 B6 59.8(2) . . ?
B2 B7 H7 117(2) . . ?
B2 B7 B8 108.6(2) . . ?
B2 B7 B10 108.0(2) . . ?
B3 B7 B6 108.3(2) . . ?
B3 B7 H7 121(2) . . ?
B3 B7 B8 59.8(2) . . ?
B3 B7 B10 108.1(2) . . ?
B6 B7 H7 120(2) . . ?
B6 B7 B8 108.5(2) . . ?
B8 B7 H7 125(2) . . ?
B10 B7 B6 60.0(2) . . ?
B10 B7 H7 125(2) . . ?
B10 B7 B8 60.42(19) . . ?
B3 B8 B7 59.8(2) . . ?
B3 B8 H8 117.4(16) . . ?
B3 B8 B10 107.3(3) . . ?
B4 B8 B3 60.74(18) . . ?
B4 B8 B7 108.6(2) . . ?
B4 B8 H8 116.4(15) . . ?
B4 B8 B9 60.35(17) . . ?
B4 B8 B10 108.2(2) . . ?
B7 B8 H8 123.8(15) . . ?
B7 B8 B10 59.5(2) . . ?
B9 B8 B3 108.4(2) . . ?
B9 B8 B7 107.7(2) . . ?
B9 B8 H8 122.9(15) . . ?
B9 B8 B10 59.73(18) . . ?
B10 B8 H8 127.7(16) . . ?
C2 B9 B4 59.44(15) . . ?
C2 B9 B5 58.74(15) . . ?
C2 B9 B8 105.3(2) . . ?
C2 B9 H9 117.2(17) . . ?
C2 B9 B10 105.3(2) . . ?
B4 B9 B5 108.1(2) . . ?
B4 B9 H9 118.3(16) . . ?
B4 B9 B10 108.1(2) . . ?
B5 B9 H9 120.0(16) . . ?
B8 B9 B4 59.31(17) . . ?
B8 B9 B5 108.2(2) . . ?
B8 B9 H9 127.1(17) . . ?
B8 B9 B10 60.65(19) . . ?
B10 B9 B5 59.79(18) . . ?
B10 B9 H9 128.1(16) . . ?
B5 B10 B6 60.23(18) . . ?
B5 B10 B7 108.0(2) . . ?
B5 B10 B8 107.8(2) . . ?
B5 B10 B9 60.30(17) . . ?
B5 B10 H10 124.0(16) . . ?
B6 B10 B8 108.5(2) . . ?
B6 B10 H10 123.9(16) . . ?
B7 B10 B6 60.2(2) . . ?
B7 B10 B8 60.1(2) . . ?
B7 B10 B9 108.1(2) . . ?
B7 B10 H10 121.1(16) . . ?
B8 B10 H10 118.7(16) . . ?
B9 B10 B6 108.8(2) . . ?
B9 B10 B8 59.62(18) . . ?
B9 B10 H10 120.0(16) . . ?
C3 B11 C4 57.59(13) . . ?
C3 B11 H11 118.6(15) . . ?
C3 B11 B12 58.75(14) . . ?
C3 B11 B15 104.95(18) . . ?
C3 B11 B16 105.8(2) . . ?
C4 B11 H11 116.6(14) . . ?
C4 B11 B12 104.45(18) . . ?
C4 B11 B15 57.64(15) . . ?
B12 B11 H11 127.0(15) . . ?
B12 B11 B15 108.3(2) . . ?
B15 B11 H11 121.3(15) . . ?
B16 B11 C4 104.25(19) . . ?
B16 B11 H11 130.7(15) . . ?
B16 B11 B12 60.65(17) . . ?
B16 B11 B15 60.27(18) . . ?
C3 B12 B11 59.39(14) . . ?
C3 B12 H12 116.7(15) . . ?
C3 B12 B13 58.77(15) . . ?
C3 B12 B16 104.9(2) . . ?
C3 B12 B17 105.5(2) . . ?
B11 B12 H12 119.3(16) . . ?
B11 B12 B13 107.9(2) . . ?
B11 B12 B16 58.90(17) . . ?
B13 B12 H12 118.9(16) . . ?
B16 B12 H12 128.4(16) . . ?
B16 B12 B13 107.9(2) . . ?
B17 B12 B11 107.8(2) . . ?
B17 B12 H12 127.8(16) . . ?
B17 B12 B13 60.02(17) . . ?
B17 B12 B16 60.53(18) . . ?
C3 B13 B12 58.86(14) . . ?
C3 B13 H13 116.6(14) . . ?
C3 B13 B14 60.63(15) . . ?
C3 B13 B17 105.4(2) . . ?
C3 B13 B18 106.2(2) . . ?
B12 B13 H13 123.4(15) . . ?
B14 B13 B12 109.1(2) . . ?
B14 B13 H13 114.3(15) . . ?
B14 B13 B17 107.8(2) . . ?
B14 B13 B18 59.30(18) . . ?
B17 B13 B12 59.77(17) . . ?
B17 B13 H13 130.8(15) . . ?
B18 B13 B12 108.2(2) . . ?
B18 B13 H13 124.5(15) . . ?
B18 B13 B17 60.11(18) . . ?
C3 B14 B13 58.33(15) . . ?
C3 B14 H14 116.7(14) . . ?
C3 B14 B19 105.3(2) . . ?
C4 B14 C3 57.58(13) . . ?
C4 B14 B13 104.64(18) . . ?
C4 B14 H14 118.2(14) . . ?
C4 B14 B18 105.1(2) . . ?
C4 B14 B19 58.45(16) . . ?
B13 B14 H14 123.0(14) . . ?
B18 B14 C3 105.4(2) . . ?
B18 B14 B13 60.53(18) . . ?
B18 B14 H14 130.8(14) . . ?
B18 B14 B19 60.53(19) . . ?
B19 B14 B13 108.6(2) . . ?
B19 B14 H14 124.9(14) . . ?
C4 B15 B11 60.37(15) . . ?
C4 B15 H15 113.9(17) . . ?
C4 B15 B16 105.4(2) . . ?
C4 B15 B19 58.54(16) . . ?
C4 B15 B20 104.9(2) . . ?
B11 B15 H15 115.5(16) . . ?
B11 B15 B19 109.0(2) . . ?
B16 B15 B11 59.07(17) . . ?
B16 B15 H15 128.8(17) . . ?
B16 B15 B19 108.2(2) . . ?
B19 B15 H15 119.7(16) . . ?
B20 B15 B11 107.8(2) . . ?
B20 B15 H15 131.9(17) . . ?
B20 B15 B16 60.2(2) . . ?
B20 B15 B19 59.99(19) . . ?
B11 B16 B12 60.44(16) . . ?
B11 B16 B15 60.66(17) . . ?
B11 B16 H16 119.4(16) . . ?
B11 B16 B17 108.3(2) . . ?
B11 B16 B20 108.8(2) . . ?
B12 B16 H16 119.3(17) . . ?
B12 B16 B17 59.58(17) . . ?
B15 B16 B12 108.5(2) . . ?
B15 B16 H16 123.0(17) . . ?
B15 B16 B17 107.8(2) . . ?
B15 B16 B20 59.90(19) . . ?
B17 B16 H16 122.0(17) . . ?
B20 B16 B12 108.0(2) . . ?
B20 B16 H16 124.0(16) . . ?
B20 B16 B17 60.01(19) . . ?
B12 B17 B13 60.21(16) . . ?
B12 B17 B16 59.89(17) . . ?
B12 B17 H17 120.9(16) . . ?
B12 B17 B18 108.3(2) . . ?
B12 B17 B20 107.9(2) . . ?
B13 B17 B16 107.6(2) . . ?
B13 B17 H17 123.5(16) . . ?
B13 B17 B18 59.83(18) . . ?
B13 B17 B20 107.7(2) . . ?
B16 B17 H17 120.2(16) . . ?
B18 B17 B16 107.7(2) . . ?
B18 B17 H17 123.1(15) . . ?
B18 B17 B20 60.23(19) . . ?
B20 B17 B16 59.53(19) . . ?
B20 B17 H17 121.2(16) . . ?
B13 B18 B17 60.06(18) . . ?
B13 B18 H18 118.3(18) . . ?
B13 B18 B20 107.7(2) . . ?
B14 B18 B13 60.17(17) . . ?
B14 B18 B17 108.5(2) . . ?
B14 B18 H18 117.8(16) . . ?
B14 B18 B19 60.09(18) . . ?
B14 B18 B20 107.9(2) . . ?
B17 B18 H18 122.9(17) . . ?
B17 B18 B20 59.99(19) . . ?
B19 B18 B13 108.0(2) . . ?
B19 B18 B17 108.1(2) . . ?
B19 B18 H18 122.9(17) . . ?
B19 B18 B20 59.8(2) . . ?
B20 B18 H18 126.3(17) . . ?
C4 B19 B14 59.50(15) . . ?
C4 B19 B15 58.38(16) . . ?
C4 B19 B18 105.0(2) . . ?
C4 B19 H19 112.7(19) . . ?
C4 B19 B20 104.6(2) . . ?
B14 B19 B15 108.1(2) . . ?
B14 B19 B18 59.38(19) . . ?
B14 B19 H19 112(2) . . ?
B14 B19 B20 107.9(2) . . ?
B15 B19 H19 123(2) . . ?
B18 B19 B15 108.1(2) . . ?
B18 B19 H19 127(2) . . ?
B18 B19 B20 60.5(2) . . ?
B20 B19 B15 59.71(19) . . ?
B20 B19 H19 135(2) . . ?
B15 B20 B16 59.92(19) . . ?
B15 B20 B17 108.2(2) . . ?
B15 B20 B18 107.9(2) . . ?
B15 B20 B19 60.30(19) . . ?
B15 B20 H20 126.0(19) . . ?
B16 B20 B17 60.46(19) . . ?
B16 B20 B18 108.1(2) . . ?
B16 B20 B19 108.3(2) . . ?
B16 B20 H20 128.3(17) . . ?
B17 B20 B18 59.78(19) . . ?
B17 B20 H20 121.0(18) . . ?
B18 B20 H20 114.9(18) . . ?
B19 B20 B17 107.9(2) . . ?
B19 B20 B18 59.7(2) . . ?
B19 B20 H20 117.4(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 S2 C4 C3 -46.35(16) . . . . ?
S1 S2 C4 B11 -115.52(15) . . . . ?
S1 S2 C4 B14 27.01(19) . . . . ?
S1 S2 C4 B15 174.34(16) . . . . ?
S1 S2 C4 B19 100.7(2) . . . . ?
S1 C1 C2 C3 2.0(3) . . . . ?
S1 C1 C2 B1 110.9(2) . . . . ?
S1 C1 C2 B4 -104.5(2) . . . . ?
S1 C1 C2 B5 148.99(18) . . . . ?
S1 C1 C2 B9 -144.48(19) . . . . ?
S1 C1 B1 C2 -109.8(2) . . . . ?
S1 C1 B1 B2 111.4(2) . . . . ?
S1 C1 B1 B5 -145.75(18) . . . . ?
S1 C1 B1 B6 151.21(18) . . . . ?
S1 C1 B2 B1 -110.3(2) . . . . ?
S1 C1 B2 B3 107.9(2) . . . . ?
S1 C1 B2 B6 -149.6(2) . . . . ?
S1 C1 B2 B7 147.5(2) . . . . ?
S1 C1 B3 B2 -112.5(2) . . . . ?
S1 C1 B3 B4 105.6(2) . . . . ?
S1 C1 B3 B7 -151.9(2) . . . . ?
S1 C1 B3 B8 145.4(2) . . . . ?
S1 C1 B4 C2 110.85(18) . . . . ?
S1 C1 B4 B3 -109.5(2) . . . . ?
S1 C1 B4 B8 -149.46(18) . . . . ?
S1 C1 B4 B9 148.09(17) . . . . ?
S2 S1 C1 C2 -45.88(19) . . . . ?
S2 S1 C1 B1 27.61(19) . . . . ?
S2 S1 C1 B2 101.3(2) . . . . ?
S2 S1 C1 B3 174.86(19) . . . . ?
S2 S1 C1 B4 -114.99(16) . . . . ?
S2 C4 B11 C3 110.91(18) . . . . ?
S2 C4 B11 B12 147.95(17) . . . . ?
S2 C4 B11 B15 -109.3(2) . . . . ?
S2 C4 B11 B16 -149.22(18) . . . . ?
S2 C4 B14 C3 -109.49(19) . . . . ?
S2 C4 B14 B13 -145.51(18) . . . . ?
S2 C4 B14 B18 151.64(19) . . . . ?
S2 C4 B14 B19 111.4(2) . . . . ?
S2 C4 B15 B11 105.4(2) . . . . ?
S2 C4 B15 B16 145.02(18) . . . . ?
S2 C4 B15 B19 -112.7(2) . . . . ?
S2 C4 B15 B20 -152.39(19) . . . . ?
S2 C4 B19 B14 -110.5(2) . . . . ?
S2 C4 B19 B15 107.5(2) . . . . ?
S2 C4 B19 B18 -150.21(19) . . . . ?
S2 C4 B19 B20 147.0(2) . . . . ?
C1 C2 C3 C4 25.2(3) . . . . ?
C1 C2 C3 B11 96.7(2) . . . . ?
C1 C2 C3 B12 168.4(2) . . . . ?
C1 C2 C3 B13 -117.4(2) . . . . ?
C1 C2 C3 B14 -45.3(3) . . . . ?
C1 C2 B1 B2 35.81(18) . . . . ?
C1 C2 B1 B5 138.2(2) . . . . ?
C1 C2 B1 B6 98.6(2) . . . . ?
C1 C2 B4 B3 -34.47(18) . . . . ?
C1 C2 B4 B8 -97.1(2) . . . . ?
C1 C2 B4 B9 -136.8(2) . . . . ?
C1 C2 B5 B1 -37.50(19) . . . . ?
C1 C2 B5 B6 1.6(3) . . . . ?
C1 C2 B5 B9 103.5(2) . . . . ?
C1 C2 B5 B10 64.3(2) . . . . ?
C1 C2 B9 B4 40.22(19) . . . . ?
C1 C2 B9 B5 -101.1(2) . . . . ?
C1 C2 B9 B8 1.1(3) . . . . ?
C1 C2 B9 B10 -62.0(2) . . . . ?
C1 B1 B2 B3 33.7(2) . . . . ?
C1 B1 B2 B6 134.7(2) . . . . ?
C1 B1 B2 B7 96.9(3) . . . . ?
C1 B1 B5 C2 35.64(17) . . . . ?
C1 B1 B5 B6 -99.6(2) . . . . ?
C1 B1 B5 B9 0.9(3) . . . . ?
C1 B1 B5 B10 -62.6(3) . . . . ?
C1 B1 B6 B2 -39.1(2) . . . . ?
C1 B1 B6 B5 98.5(2) . . . . ?
C1 B1 B6 B7 -1.6(3) . . . . ?
C1 B1 B6 B10 61.5(3) . . . . ?
C1 B2 B3 B4 34.6(2) . . . . ?
C1 B2 B3 B7 134.6(2) . . . . ?
C1 B2 B3 B8 97.3(2) . . . . ?
C1 B2 B6 B1 39.1(2) . . . . ?
C1 B2 B6 B5 1.2(3) . . . . ?
C1 B2 B6 B7 -98.7(3) . . . . ?
C1 B2 B6 B10 -61.8(3) . . . . ?
C1 B2 B7 B3 -39.0(2) . . . . ?
C1 B2 B7 B6 99.2(2) . . . . ?
C1 B2 B7 B8 -1.9(3) . . . . ?
C1 B2 B7 B10 62.1(3) . . . . ?
C1 B3 B4 C2 34.29(17) . . . . ?
C1 B3 B4 B8 134.1(2) . . . . ?
C1 B3 B4 B9 95.8(2) . . . . ?
C1 B3 B7 B2 38.9(2) . . . . ?
C1 B3 B7 B6 1.5(3) . . . . ?
C1 B3 B7 B8 -99.8(2) . . . . ?
C1 B3 B7 B10 -62.0(3) . . . . ?
C1 B3 B8 B4 -40.4(2) . . . . ?
C1 B3 B8 B7 98.2(3) . . . . ?
C1 B3 B8 B9 -2.0(3) . . . . ?
C1 B3 B8 B10 61.1(3) . . . . ?
C1 B4 B8 B3 38.8(2) . . . . ?
C1 B4 B8 B7 1.7(3) . . . . ?
C1 B4 B8 B9 -98.5(2) . . . . ?
C1 B4 B8 B10 -61.3(3) . . . . ?
C1 B4 B9 C2 -36.51(17) . . . . ?
C1 B4 B9 B5 -2.3(3) . . . . ?
C1 B4 B9 B8 98.5(2) . . . . ?
C1 B4 B9 B10 60.9(2) . . . . ?
C2 C1 B1 B2 -138.7(2) . . . . ?
C2 C1 B1 B5 -35.92(17) . . . . ?
C2 C1 B1 B6 -99.0(2) . . . . ?
C2 C1 B2 B1 39.1(2) . . . . ?
C2 C1 B2 B3 -102.7(2) . . . . ?
C2 C1 B2 B6 -0.2(3) . . . . ?
C2 C1 B2 B7 -63.1(3) . . . . ?
C2 C1 B3 B2 104.9(2) . . . . ?
C2 C1 B3 B4 -36.99(19) . . . . ?
C2 C1 B3 B7 65.5(3) . . . . ?
C2 C1 B3 B8 2.7(3) . . . . ?
C2 C1 B4 B3 139.7(2) . . . . ?
C2 C1 B4 B8 99.7(2) . . . . ?
C2 C1 B4 B9 37.23(17) . . . . ?
C2 C3 C4 S2 2.6(3) . . . . ?
C2 C3 C4 B11 106.7(2) . . . . ?
C2 C3 C4 B14 -108.7(2) . . . . ?
C2 C3 C4 B15 144.3(2) . . . . ?
C2 C3 C4 B19 -147.3(2) . . . . ?
C2 C3 B11 C4 -111.6(2) . . . . ?
C2 C3 B11 B12 111.4(2) . . . . ?
C2 C3 B11 B15 -146.0(2) . . . . ?
C2 C3 B11 B16 151.3(2) . . . . ?
C2 C3 B12 B11 -106.9(2) . . . . ?
C2 C3 B12 B13 112.1(2) . . . . ?
C2 C3 B12 B16 -145.7(2) . . . . ?
C2 C3 B12 B17 151.3(2) . . . . ?
C2 C3 B13 B12 -110.2(2) . . . . ?
C2 C3 B13 B14 108.7(2) . . . . ?
C2 C3 B13 B17 -149.2(2) . . . . ?
C2 C3 B13 B18 148.1(2) . . . . ?
C2 C3 B14 C4 110.1(2) . . . . ?
C2 C3 B14 B13 -111.8(2) . . . . ?
C2 C3 B14 B18 -151.5(2) . . . . ?
C2 C3 B14 B19 145.5(2) . . . . ?
C2 B1 B2 C1 -35.32(18) . . . . ?
C2 B1 B2 B3 -1.6(3) . . . . ?
C2 B1 B2 B6 99.4(2) . . . . ?
C2 B1 B2 B7 61.6(3) . . . . ?
C2 B1 B5 B6 -135.3(2) . . . . ?
C2 B1 B5 B9 -34.75(18) . . . . ?
C2 B1 B5 B10 -98.2(2) . . . . ?
C2 B1 B6 B2 -99.1(2) . . . . ?
C2 B1 B6 B5 38.45(19) . . . . ?
C2 B1 B6 B7 -61.7(3) . . . . ?
C2 B1 B6 B10 1.5(3) . . . . ?
C2 B4 B8 B3 98.3(2) . . . . ?
C2 B4 B8 B7 61.2(3) . . . . ?
C2 B4 B8 B9 -39.0(2) . . . . ?
C2 B4 B8 B10 -1.8(3) . . . . ?
C2 B4 B9 B5 34.18(18) . . . . ?
C2 B4 B9 B8 135.0(2) . . . . ?
C2 B4 B9 B10 97.4(2) . . . . ?
C2 B5 B6 B1 -39.7(2) . . . . ?
C2 B5 B6 B2 -1.8(3) . . . . ?
C2 B5 B6 B7 61.2(3) . . . . ?
C2 B5 B6 B10 98.8(2) . . . . ?
C2 B5 B9 B4 -34.46(18) . . . . ?
C2 B5 B9 B8 -97.2(2) . . . . ?
C2 B5 B9 B10 -135.2(2) . . . . ?
C2 B5 B10 B6 -100.2(2) . . . . ?
C2 B5 B10 B7 -62.2(3) . . . . ?
C2 B5 B10 B8 1.3(3) . . . . ?
C2 B5 B10 B9 38.78(18) . . . . ?
C2 B9 B10 B5 -38.61(18) . . . . ?
C2 B9 B10 B6 -1.6(3) . . . . ?
C2 B9 B10 B7 62.3(3) . . . . ?
C2 B9 B10 B8 99.2(2) . . . . ?
C3 C2 B1 C1 110.4(2) . . . . ?
C3 C2 B1 B2 146.2(2) . . . . ?
C3 C2 B1 B5 -111.5(2) . . . . ?
C3 C2 B1 B6 -151.0(2) . . . . ?
C3 C2 B4 C1 -112.3(2) . . . . ?
C3 C2 B4 B3 -146.8(2) . . . . ?
C3 C2 B4 B8 150.6(2) . . . . ?
C3 C2 B4 B9 110.9(2) . . . . ?
C3 C2 B5 B1 109.3(2) . . . . ?
C3 C2 B5 B6 148.4(2) . . . . ?
C3 C2 B5 B9 -109.7(2) . . . . ?
C3 C2 B5 B10 -148.9(2) . . . . ?
C3 C2 B9 B4 -106.7(2) . . . . ?
C3 C2 B9 B5 112.0(2) . . . . ?
C3 C2 B9 B8 -145.8(2) . . . . ?
C3 C2 B9 B10 151.1(2) . . . . ?
C3 C4 B11 B12 37.04(16) . . . . ?
C3 C4 B11 B15 139.8(2) . . . . ?
C3 C4 B11 B16 99.9(2) . . . . ?
C3 C4 B14 B13 -36.02(18) . . . . ?
C3 C4 B14 B18 -98.9(2) . . . . ?
C3 C4 B14 B19 -139.1(2) . . . . ?
C3 C4 B15 B11 -37.08(18) . . . . ?
C3 C4 B15 B16 2.5(3) . . . . ?
C3 C4 B15 B19 104.8(2) . . . . ?
C3 C4 B15 B20 65.1(2) . . . . ?
C3 C4 B19 B14 38.71(19) . . . . ?
C3 C4 B19 B15 -103.2(2) . . . . ?
C3 C4 B19 B18 -1.0(3) . . . . ?
C3 C4 B19 B20 -63.8(3) . . . . ?
C3 B11 B12 B13 34.42(18) . . . . ?
C3 B11 B12 B16 134.9(2) . . . . ?
C3 B11 B12 B17 97.8(2) . . . . ?
C3 B11 B15 C4 34.32(18) . . . . ?
C3 B11 B15 B16 -99.9(2) . . . . ?
C3 B11 B15 B19 0.5(3) . . . . ?
C3 B11 B15 B20 -63.1(2) . . . . ?
C3 B11 B16 B12 -38.96(17) . . . . ?
C3 B11 B16 B15 98.5(2) . . . . ?
C3 B11 B16 B17 -2.2(3) . . . . ?
C3 B11 B16 B20 61.5(3) . . . . ?
C3 B12 B13 B14 35.37(18) . . . . ?
C3 B12 B13 B17 135.3(2) . . . . ?
C3 B12 B13 B18 98.3(2) . . . . ?
C3 B12 B16 B11 39.08(17) . . . . ?
C3 B12 B16 B15 0.6(3) . . . . ?
C3 B12 B16 B17 -99.6(2) . . . . ?
C3 B12 B16 B20 -62.8(3) . . . . ?
C3 B12 B17 B13 -38.61(19) . . . . ?
C3 B12 B17 B16 98.6(2) . . . . ?
C3 B12 B17 B18 -1.7(3) . . . . ?
C3 B12 B17 B20 62.0(3) . . . . ?
C3 B13 B14 C4 35.68(17) . . . . ?
C3 B13 B14 B18 134.9(2) . . . . ?
C3 B13 B14 B19 96.8(2) . . . . ?
C3 B13 B17 B12 38.63(19) . . . . ?
C3 B13 B17 B16 0.6(3) . . . . ?
C3 B13 B17 B18 -100.1(2) . . . . ?
C3 B13 B17 B20 -62.2(3) . . . . ?
C3 B13 B18 B14 -39.97(19) . . . . ?
C3 B13 B18 B17 98.7(2) . . . . ?
C3 B13 B18 B19 -2.2(3) . . . . ?
C3 B13 B18 B20 61.0(3) . . . . ?
C3 B14 B18 B13 38.67(19) . . . . ?
C3 B14 B18 B17 1.6(3) . . . . ?
C3 B14 B18 B19 -99.1(2) . . . . ?
C3 B14 B18 B20 -61.9(3) . . . . ?
C3 B14 B19 C4 -34.93(18) . . . . ?
C3 B14 B19 B15 -1.4(3) . . . . ?
C3 B14 B19 B18 99.3(2) . . . . ?
C3 B14 B19 B20 61.8(3) . . . . ?
C4 C3 B11 B12 -136.97(19) . . . . ?
C4 C3 B11 B15 -34.34(18) . . . . ?
C4 C3 B11 B16 -97.1(2) . . . . ?
C4 C3 B12 B11 39.77(17) . . . . ?
C4 C3 B12 B13 -101.26(19) . . . . ?
C4 C3 B12 B16 0.9(2) . . . . ?
C4 C3 B12 B17 -62.1(2) . . . . ?
C4 C3 B13 B12 103.4(2) . . . . ?
C4 C3 B13 B14 -37.71(18) . . . . ?
C4 C3 B13 B17 64.3(2) . . . . ?
C4 C3 B13 B18 1.6(2) . . . . ?
C4 C3 B14 B13 138.1(2) . . . . ?
C4 C3 B14 B18 98.3(2) . . . . ?
C4 C3 B14 B19 35.31(19) . . . . ?
C4 B11 B12 C3 -36.51(16) . . . . ?
C4 B11 B12 B13 -2.1(3) . . . . ?
C4 B11 B12 B16 98.4(2) . . . . ?
C4 B11 B12 B17 61.3(2) . . . . ?
C4 B11 B15 B16 -134.2(2) . . . . ?
C4 B11 B15 B19 -33.9(2) . . . . ?
C4 B11 B15 B20 -97.4(2) . . . . ?
C4 B11 B16 B12 -98.8(2) . . . . ?
C4 B11 B16 B15 38.65(19) . . . . ?
C4 B11 B16 B17 -62.0(2) . . . . ?
C4 B11 B16 B20 1.7(3) . . . . ?
C4 B14 B18 B13 98.5(2) . . . . ?
C4 B14 B18 B17 61.5(3) . . . . ?
C4 B14 B18 B19 -39.24(19) . . . . ?
C4 B14 B18 B20 -2.0(3) . . . . ?
C4 B14 B19 B15 33.5(2) . . . . ?
C4 B14 B19 B18 134.2(2) . . . . ?
C4 B14 B19 B20 96.7(2) . . . . ?
C4 B15 B16 B11 -40.26(18) . . . . ?
C4 B15 B16 B12 -1.9(3) . . . . ?
C4 B15 B16 B17 61.1(2) . . . . ?
C4 B15 B16 B20 98.6(2) . . . . ?
C4 B15 B19 B14 -34.0(2) . . . . ?
C4 B15 B19 B18 -96.8(2) . . . . ?
C4 B15 B19 B20 -134.6(2) . . . . ?
C4 B15 B20 B16 -99.5(2) . . . . ?
C4 B15 B20 B17 -61.7(3) . . . . ?
C4 B15 B20 B18 1.5(3) . . . . ?
C4 B15 B20 B19 38.9(2) . . . . ?
C4 B19 B20 B15 -38.8(2) . . . . ?
C4 B19 B20 B16 -1.6(3) . . . . ?
C4 B19 B20 B17 62.4(3) . . . . ?
C4 B19 B20 B18 99.2(2) . . . . ?
B1 C1 C2 C3 -108.9(2) . . . . ?
B1 C1 C2 B4 144.6(2) . . . . ?
B1 C1 C2 B5 38.08(19) . . . . ?
B1 C1 C2 B9 104.6(2) . . . . ?
B1 C1 B2 B3 -141.8(2) . . . . ?
B1 C1 B2 B6 -39.4(2) . . . . ?
B1 C1 B2 B7 -102.2(2) . . . . ?
B1 C1 B3 B2 36.7(2) . . . . ?
B1 C1 B3 B4 -105.1(2) . . . . ?
B1 C1 B3 B7 -2.6(3) . . . . ?
B1 C1 B3 B8 -65.4(3) . . . . ?
B1 C1 B4 C2 -34.15(19) . . . . ?
B1 C1 B4 B3 105.5(2) . . . . ?
B1 C1 B4 B8 65.5(2) . . . . ?
B1 C1 B4 B9 3.1(3) . . . . ?
B1 C2 C3 C4 -45.3(3) . . . . ?
B1 C2 C3 B11 26.2(3) . . . . ?
B1 C2 C3 B12 97.9(2) . . . . ?
B1 C2 C3 B13 172.0(2) . . . . ?
B1 C2 C3 B14 -115.8(2) . . . . ?
B1 C2 B4 C1 32.91(19) . . . . ?
B1 C2 B4 B3 -1.6(3) . . . . ?
B1 C2 B4 B8 -64.2(2) . . . . ?
B1 C2 B4 B9 -103.8(2) . . . . ?
B1 C2 B5 B6 39.1(2) . . . . ?
B1 C2 B5 B9 141.0(2) . . . . ?
B1 C2 B5 B10 101.8(2) . . . . ?
B1 C2 B9 B4 104.9(2) . . . . ?
B1 C2 B9 B5 -36.50(18) . . . . ?
B1 C2 B9 B8 65.7(3) . . . . ?
B1 C2 B9 B10 2.6(3) . . . . ?
B1 B2 B3 C1 -33.9(2) . . . . ?
B1 B2 B3 B4 0.8(3) . . . . ?
B1 B2 B3 B7 100.7(2) . . . . ?
B1 B2 B3 B8 63.4(3) . . . . ?
B1 B2 B6 B5 -37.9(2) . . . . ?
B1 B2 B6 B7 -137.9(3) . . . . ?
B1 B2 B6 B10 -101.0(2) . . . . ?
B1 B2 B7 B3 -100.7(2) . . . . ?
B1 B2 B7 B6 37.4(2) . . . . ?
B1 B2 B7 B8 -63.7(3) . . . . ?
B1 B2 B7 B10 0.3(3) . . . . ?
B1 B5 B6 B2 37.9(2) . . . . ?
B1 B5 B6 B7 100.9(2) . . . . ?
B1 B5 B6 B10 138.5(2) . . . . ?
B1 B5 B9 C2 35.42(18) . . . . ?
B1 B5 B9 B4 1.0(3) . . . . ?
B1 B5 B9 B8 -61.8(3) . . . . ?
B1 B5 B9 B10 -99.8(2) . . . . ?
B1 B5 B10 B6 -36.7(2) . . . . ?
B1 B5 B10 B7 1.3(3) . . . . ?
B1 B5 B10 B8 64.8(3) . . . . ?
B1 B5 B10 B9 102.3(2) . . . . ?
B1 B6 B7 B2 -37.6(2) . . . . ?
B1 B6 B7 B3 0.1(3) . . . . ?
B1 B6 B7 B8 63.5(3) . . . . ?
B1 B6 B7 B10 100.9(2) . . . . ?
B1 B6 B10 B5 37.1(2) . . . . ?
B1 B6 B10 B7 -100.5(3) . . . . ?
B1 B6 B10 B8 -63.2(3) . . . . ?
B1 B6 B10 B9 0.1(3) . . . . ?
B2 C1 C2 C3 -147.9(2) . . . . ?
B2 C1 C2 B1 -39.0(2) . . . . ?
B2 C1 C2 B4 105.6(2) . . . . ?
B2 C1 C2 B5 -0.9(3) . . . . ?
B2 C1 C2 B9 65.6(3) . . . . ?
B2 C1 B1 C2 138.7(2) . . . . ?
B2 C1 B1 B5 102.8(2) . . . . ?
B2 C1 B1 B6 39.8(2) . . . . ?
B2 C1 B3 B4 -141.9(2) . . . . ?
B2 C1 B3 B7 -39.4(2) . . . . ?
B2 C1 B3 B8 -102.2(3) . . . . ?
B2 C1 B4 C2 -102.8(2) . . . . ?
B2 C1 B4 B3 36.9(2) . . . . ?
B2 C1 B4 B8 -3.1(3) . . . . ?
B2 C1 B4 B9 -65.5(2) . . . . ?
B2 B1 B5 C2 97.1(2) . . . . ?
B2 B1 B5 B6 -38.1(2) . . . . ?
B2 B1 B5 B9 62.4(3) . . . . ?
B2 B1 B5 B10 -1.1(3) . . . . ?
B2 B1 B6 B5 137.6(2) . . . . ?
B2 B1 B6 B7 37.4(2) . . . . ?
B2 B1 B6 B10 100.6(3) . . . . ?
B2 B3 B4 C1 -33.8(2) . . . . ?
B2 B3 B4 C2 0.5(3) . . . . ?
B2 B3 B4 B8 100.3(3) . . . . ?
B2 B3 B4 B9 62.0(3) . . . . ?
B2 B3 B7 B6 -37.4(2) . . . . ?
B2 B3 B7 B8 -138.6(2) . . . . ?
B2 B3 B7 B10 -100.9(3) . . . . ?
B2 B3 B8 B4 -101.7(2) . . . . ?
B2 B3 B8 B7 36.9(2) . . . . ?
B2 B3 B8 B9 -63.3(3) . . . . ?
B2 B3 B8 B10 -0.2(3) . . . . ?
B2 B6 B7 B3 37.7(2) . . . . ?
B2 B6 B7 B8 101.2(3) . . . . ?
B2 B6 B7 B10 138.5(2) . . . . ?
B2 B6 B10 B5 100.7(2) . . . . ?
B2 B6 B10 B7 -36.9(2) . . . . ?
B2 B6 B10 B8 0.3(3) . . . . ?
B2 B6 B10 B9 63.6(3) . . . . ?
B2 B7 B8 B3 -37.4(2) . . . . ?
B2 B7 B8 B4 0.1(3) . . . . ?
B2 B7 B8 B9 64.0(3) . . . . ?
B2 B7 B8 B10 100.6(3) . . . . ?
B2 B7 B10 B5 -1.0(3) . . . . ?
B2 B7 B10 B6 37.0(2) . . . . ?
B2 B7 B10 B8 -101.5(3) . . . . ?
B2 B7 B10 B9 -64.8(3) . . . . ?
B3 C1 C2 C3 144.0(2) . . . . ?
B3 C1 C2 B1 -107.1(2) . . . . ?
B3 C1 C2 B4 37.5(2) . . . . ?
B3 C1 C2 B5 -69.0(3) . . . . ?
B3 C1 C2 B9 -2.5(3) . . . . ?
B3 C1 B1 C2 101.7(2) . . . . ?
B3 C1 B1 B2 -37.0(2) . . . . ?
B3 C1 B1 B5 65.8(3) . . . . ?
B3 C1 B1 B6 2.7(3) . . . . ?
B3 C1 B2 B1 141.8(2) . . . . ?
B3 C1 B2 B6 102.4(3) . . . . ?
B3 C1 B2 B7 39.6(2) . . . . ?
B3 C1 B4 C2 -139.7(2) . . . . ?
B3 C1 B4 B8 -40.0(2) . . . . ?
B3 C1 B4 B9 -102.4(2) . . . . ?
B3 B2 B6 B1 100.5(2) . . . . ?
B3 B2 B6 B5 62.6(3) . . . . ?
B3 B2 B6 B7 -37.4(2) . . . . ?
B3 B2 B6 B10 -0.5(3) . . . . ?
B3 B2 B7 B6 138.2(2) . . . . ?
B3 B2 B7 B8 37.1(2) . . . . ?
B3 B2 B7 B10 101.1(3) . . . . ?
B3 B4 B8 B7 -37.1(2) . . . . ?
B3 B4 B8 B9 -137.3(2) . . . . ?
B3 B4 B8 B10 -100.1(3) . . . . ?
B3 B4 B9 C2 -96.7(2) . . . . ?
B3 B4 B9 B5 -62.6(3) . . . . ?
B3 B4 B9 B8 38.2(2) . . . . ?
B3 B4 B9 B10 0.7(3) . . . . ?
B3 B7 B8 B4 37.5(2) . . . . ?
B3 B7 B8 B9 101.4(2) . . . . ?
B3 B7 B8 B10 138.1(2) . . . . ?
B3 B7 B10 B5 63.1(3) . . . . ?
B3 B7 B10 B6 101.1(3) . . . . ?
B3 B7 B10 B8 -37.4(2) . . . . ?
B3 B7 B10 B9 -0.7(3) . . . . ?
B3 B8 B9 C2 0.6(3) . . . . ?
B3 B8 B9 B4 -38.6(2) . . . . ?
B3 B8 B9 B5 62.1(3) . . . . ?
B3 B8 B9 B10 99.8(3) . . . . ?
B3 B8 B10 B5 -63.8(3) . . . . ?
B3 B8 B10 B6 -0.1(3) . . . . ?
B3 B8 B10 B7 37.2(2) . . . . ?
B3 B8 B10 B9 -101.5(2) . . . . ?
B4 C1 C2 C3 106.5(2) . . . . ?
B4 C1 C2 B1 -144.6(2) . . . . ?
B4 C1 C2 B5 -106.5(2) . . . . ?
B4 C1 C2 B9 -40.0(2) . . . . ?
B4 C1 B1 C2 33.41(19) . . . . ?
B4 C1 B1 B2 -105.3(2) . . . . ?
B4 C1 B1 B5 -2.5(3) . . . . ?
B4 C1 B1 B6 -65.5(3) . . . . ?
B4 C1 B2 B1 105.4(2) . . . . ?
B4 C1 B2 B3 -36.4(2) . . . . ?
B4 C1 B2 B6 66.0(3) . . . . ?
B4 C1 B2 B7 3.1(3) . . . . ?
B4 C1 B3 B2 141.9(2) . . . . ?
B4 C1 B3 B7 102.5(2) . . . . ?
B4 C1 B3 B8 39.7(2) . . . . ?
B4 C2 C3 C4 97.4(2) . . . . ?
B4 C2 C3 B11 168.93(19) . . . . ?
B4 C2 C3 B12 -119.4(2) . . . . ?
B4 C2 C3 B13 -45.3(3) . . . . ?
B4 C2 C3 B14 26.9(3) . . . . ?
B4 C2 B1 C1 -33.78(19) . . . . ?
B4 C2 B1 B2 2.0(3) . . . . ?
B4 C2 B1 B5 104.4(2) . . . . ?
B4 C2 B1 B6 64.8(2) . . . . ?
B4 C2 B5 B1 -104.4(2) . . . . ?
B4 C2 B5 B6 -65.3(3) . . . . ?
B4 C2 B5 B9 36.62(19) . . . . ?
B4 C2 B5 B10 -2.6(3) . . . . ?
B4 C2 B9 B5 -141.3(2) . . . . ?
B4 C2 B9 B8 -39.1(2) . . . . ?
B4 C2 B9 B10 -102.2(2) . . . . ?
B4 B3 B7 B2 102.0(2) . . . . ?
B4 B3 B7 B6 64.6(3) . . . . ?
B4 B3 B7 B8 -36.6(2) . . . . ?
B4 B3 B7 B10 1.1(3) . . . . ?
B4 B3 B8 B7 138.6(2) . . . . ?
B4 B3 B8 B9 38.4(2) . . . . ?
B4 B3 B8 B10 101.5(2) . . . . ?
B4 B8 B9 C2 39.2(2) . . . . ?
B4 B8 B9 B5 100.7(2) . . . . ?
B4 B8 B9 B10 138.4(2) . . . . ?
B4 B8 B10 B5 0.3(3) . . . . ?
B4 B8 B10 B6 64.0(3) . . . . ?
B4 B8 B10 B7 101.3(3) . . . . ?
B4 B8 B10 B9 -37.4(2) . . . . ?
B4 B9 B10 B5 -100.9(2) . . . . ?
B4 B9 B10 B6 -63.9(3) . . . . ?
B4 B9 B10 B7 0.0(3) . . . . ?
B4 B9 B10 B8 37.0(2) . . . . ?
B5 C2 C3 C4 -117.7(2) . . . . ?
B5 C2 C3 B11 -46.1(3) . . . . ?
B5 C2 C3 B12 25.6(3) . . . . ?
B5 C2 C3 B13 99.7(3) . . . . ?
B5 C2 C3 B14 171.8(2) . . . . ?
B5 C2 B1 C1 -138.2(2) . . . . ?
B5 C2 B1 B2 -102.4(2) . . . . ?
B5 C2 B1 B6 -39.6(2) . . . . ?
B5 C2 B4 C1 99.9(2) . . . . ?
B5 C2 B4 B3 65.4(2) . . . . ?
B5 C2 B4 B8 2.8(3) . . . . ?
B5 C2 B4 B9 -36.9(2) . . . . ?
B5 C2 B9 B4 141.3(2) . . . . ?
B5 C2 B9 B8 102.2(2) . . . . ?
B5 C2 B9 B10 39.12(19) . . . . ?
B5 B1 B2 C1 -96.4(2) . . . . ?
B5 B1 B2 B3 -62.8(3) . . . . ?
B5 B1 B2 B6 38.3(2) . . . . ?
B5 B1 B2 B7 0.5(3) . . . . ?
B5 B1 B6 B2 -137.6(2) . . . . ?
B5 B1 B6 B7 -100.1(3) . . . . ?
B5 B1 B6 B10 -37.0(2) . . . . ?
B5 B6 B7 B2 -100.9(2) . . . . ?
B5 B6 B7 B3 -63.2(3) . . . . ?
B5 B6 B7 B8 0.2(3) . . . . ?
B5 B6 B7 B10 37.6(2) . . . . ?
B5 B6 B10 B7 -137.6(2) . . . . ?
B5 B6 B10 B8 -100.3(2) . . . . ?
B5 B6 B10 B9 -37.0(2) . . . . ?
B5 B9 B10 B6 37.0(2) . . . . ?
B5 B9 B10 B7 100.9(3) . . . . ?
B5 B9 B10 B8 137.8(2) . . . . ?
B6 B1 B2 C1 -134.7(2) . . . . ?
B6 B1 B2 B3 -101.1(3) . . . . ?
B6 B1 B2 B7 -37.8(2) . . . . ?
B6 B1 B5 C2 135.3(2) . . . . ?
B6 B1 B5 B9 100.5(2) . . . . ?
B6 B1 B5 B10 37.0(2) . . . . ?
B6 B2 B3 C1 -96.9(2) . . . . ?
B6 B2 B3 B4 -62.3(3) . . . . ?
B6 B2 B3 B7 37.7(2) . . . . ?
B6 B2 B3 B8 0.4(3) . . . . ?
B6 B2 B7 B3 -138.2(2) . . . . ?
B6 B2 B7 B8 -101.1(2) . . . . ?
B6 B2 B7 B10 -37.1(2) . . . . ?
B6 B5 B9 C2 98.4(2) . . . . ?
B6 B5 B9 B4 64.0(3) . . . . ?
B6 B5 B9 B8 1.2(3) . . . . ?
B6 B5 B9 B10 -36.8(2) . . . . ?
B6 B5 B10 B7 38.0(2) . . . . ?
B6 B5 B10 B8 101.5(3) . . . . ?
B6 B5 B10 B9 139.0(2) . . . . ?
B6 B7 B8 B3 -100.9(3) . . . . ?
B6 B7 B8 B4 -63.4(3) . . . . ?
B6 B7 B8 B9 0.5(3) . . . . ?
B6 B7 B8 B10 37.2(2) . . . . ?
B6 B7 B10 B5 -38.0(2) . . . . ?
B6 B7 B10 B8 -138.6(2) . . . . ?
B6 B7 B10 B9 -101.8(2) . . . . ?
B7 B2 B3 C1 -134.6(2) . . . . ?
B7 B2 B3 B4 -99.9(2) . . . . ?
B7 B2 B3 B8 -37.2(2) . . . . ?
B7 B2 B6 B1 137.9(3) . . . . ?
B7 B2 B6 B5 100.0(3) . . . . ?
B7 B2 B6 B10 36.9(2) . . . . ?
B7 B3 B4 C1 -97.0(3) . . . . ?
B7 B3 B4 C2 -62.7(3) . . . . ?
B7 B3 B4 B8 37.2(2) . . . . ?
B7 B3 B4 B9 -1.1(3) . . . . ?
B7 B3 B8 B4 -138.6(2) . . . . ?
B7 B3 B8 B9 -100.2(3) . . . . ?
B7 B3 B8 B10 -37.1(2) . . . . ?
B7 B6 B10 B5 137.6(2) . . . . ?
B7 B6 B10 B8 37.2(2) . . . . ?
B7 B6 B10 B9 100.5(3) . . . . ?
B7 B8 B9 C2 -62.6(3) . . . . ?
B7 B8 B9 B4 -101.8(2) . . . . ?
B7 B8 B9 B5 -1.0(3) . . . . ?
B7 B8 B9 B10 36.6(2) . . . . ?
B7 B8 B10 B5 -101.0(2) . . . . ?
B7 B8 B10 B6 -37.3(2) . . . . ?
B7 B8 B10 B9 -138.8(2) . . . . ?
B8 B3 B4 C1 -134.1(2) . . . . ?
B8 B3 B4 C2 -99.8(2) . . . . ?
B8 B3 B4 B9 -38.3(2) . . . . ?
B8 B3 B7 B2 138.6(2) . . . . ?
B8 B3 B7 B6 101.2(3) . . . . ?
B8 B3 B7 B10 37.7(2) . . . . ?
B8 B4 B9 C2 -135.0(2) . . . . ?
B8 B4 B9 B5 -100.8(2) . . . . ?
B8 B4 B9 B10 -37.5(2) . . . . ?
B8 B7 B10 B5 100.5(2) . . . . ?
B8 B7 B10 B6 138.6(2) . . . . ?
B8 B7 B10 B9 36.7(2) . . . . ?
B8 B9 B10 B5 -137.8(2) . . . . ?
B8 B9 B10 B6 -100.8(3) . . . . ?
B8 B9 B10 B7 -36.9(2) . . . . ?
B9 C2 C3 C4 168.60(18) . . . . ?
B9 C2 C3 B11 -119.9(2) . . . . ?
B9 C2 C3 B12 -48.2(3) . . . . ?
B9 C2 C3 B13 26.0(3) . . . . ?
B9 C2 C3 B14 98.1(2) . . . . ?
B9 C2 B1 C1 -101.2(2) . . . . ?
B9 C2 B1 B2 -65.4(2) . . . . ?
B9 C2 B1 B5 36.96(19) . . . . ?
B9 C2 B1 B6 -2.6(3) . . . . ?
B9 C2 B4 C1 136.8(2) . . . . ?
B9 C2 B4 B3 102.3(2) . . . . ?
B9 C2 B4 B8 39.7(2) . . . . ?
B9 C2 B5 B1 -141.0(2) . . . . ?
B9 C2 B5 B6 -101.9(2) . . . . ?
B9 C2 B5 B10 -39.2(2) . . . . ?
B9 B4 B8 B3 137.3(2) . . . . ?
B9 B4 B8 B7 100.2(3) . . . . ?
B9 B4 B8 B10 37.2(2) . . . . ?
B9 B5 B6 B1 -101.8(2) . . . . ?
B9 B5 B6 B2 -63.8(3) . . . . ?
B9 B5 B6 B7 -0.9(3) . . . . ?
B9 B5 B6 B10 36.8(2) . . . . ?
B9 B5 B10 B6 -139.0(2) . . . . ?
B9 B5 B10 B7 -100.9(3) . . . . ?
B9 B5 B10 B8 -37.5(2) . . . . ?
B9 B8 B10 B5 37.8(2) . . . . ?
B9 B8 B10 B6 101.5(2) . . . . ?
B9 B8 B10 B7 138.8(2) . . . . ?
B10 B5 B6 B1 -138.5(2) . . . . ?
B10 B5 B6 B2 -100.6(3) . . . . ?
B10 B5 B6 B7 -37.6(2) . . . . ?
B10 B5 B9 C2 135.2(2) . . . . ?
B10 B5 B9 B4 100.8(2) . . . . ?
B10 B5 B9 B8 38.0(2) . . . . ?
B10 B6 B7 B2 -138.5(2) . . . . ?
B10 B6 B7 B3 -100.8(3) . . . . ?
B10 B6 B7 B8 -37.4(2) . . . . ?
B10 B7 B8 B3 -138.1(2) . . . . ?
B10 B7 B8 B4 -100.6(2) . . . . ?
B10 B7 B8 B9 -36.7(2) . . . . ?
B10 B8 B9 C2 -99.2(2) . . . . ?
B10 B8 B9 B4 -138.4(2) . . . . ?
B10 B8 B9 B5 -37.6(2) . . . . ?
B11 C3 C4 S2 -104.15(19) . . . . ?
B11 C3 C4 B14 144.6(2) . . . . ?
B11 C3 C4 B15 37.61(19) . . . . ?
B11 C3 C4 B19 106.0(2) . . . . ?
B11 C3 B12 B13 -141.0(2) . . . . ?
B11 C3 B12 B16 -38.85(18) . . . . ?
B11 C3 B12 B17 -101.8(2) . . . . ?
B11 C3 B13 B12 37.01(19) . . . . ?
B11 C3 B13 B14 -104.1(2) . . . . ?
B11 C3 B13 B17 -2.1(3) . . . . ?
B11 C3 B13 B18 -64.8(2) . . . . ?
B11 C3 B14 C4 -33.54(19) . . . . ?
B11 C3 B14 B13 104.5(2) . . . . ?
B11 C3 B14 B18 64.8(3) . . . . ?
B11 C3 B14 B19 1.8(3) . . . . ?
B11 C4 B14 C3 33.52(18) . . . . ?
B11 C4 B14 B13 -2.5(3) . . . . ?
B11 C4 B14 B18 -65.4(3) . . . . ?
B11 C4 B14 B19 -105.6(2) . . . . ?
B11 C4 B15 B16 39.62(19) . . . . ?
B11 C4 B15 B19 141.9(2) . . . . ?
B11 C4 B15 B20 102.2(2) . . . . ?
B11 C4 B19 B14 105.3(2) . . . . ?
B11 C4 B19 B15 -36.6(2) . . . . ?
B11 C4 B19 B18 65.6(3) . . . . ?
B11 C4 B19 B20 2.8(3) . . . . ?
B11 B12 B13 C3 -34.68(18) . . . . ?
B11 B12 B13 B14 0.7(3) . . . . ?
B11 B12 B13 B17 100.6(2) . . . . ?
B11 B12 B13 B18 63.6(3) . . . . ?
B11 B12 B16 B15 -38.4(2) . . . . ?
B11 B12 B16 B17 -138.7(2) . . . . ?
B11 B12 B16 B20 -101.9(2) . . . . ?
B11 B12 B17 B13 -100.8(2) . . . . ?
B11 B12 B17 B16 36.40(19) . . . . ?
B11 B12 B17 B18 -63.9(3) . . . . ?
B11 B12 B17 B20 -0.2(3) . . . . ?
B11 B15 B16 B12 38.35(19) . . . . ?
B11 B15 B16 B17 101.4(2) . . . . ?
B11 B15 B16 B20 138.9(2) . . . . ?
B11 B15 B19 C4 34.6(2) . . . . ?
B11 B15 B19 B14 0.6(3) . . . . ?
B11 B15 B19 B18 -62.2(3) . . . . ?
B11 B15 B19 B20 -100.0(3) . . . . ?
B11 B15 B20 B16 -36.3(2) . . . . ?
B11 B15 B20 B17 1.5(3) . . . . ?
B11 B15 B20 B18 64.7(3) . . . . ?
B11 B15 B20 B19 102.1(2) . . . . ?
B11 B16 B17 B12 -37.2(2) . . . . ?
B11 B16 B17 B13 1.0(3) . . . . ?
B11 B16 B17 B18 64.1(3) . . . . ?
B11 B16 B17 B20 101.6(2) . . . . ?
B11 B16 B20 B15 37.3(2) . . . . ?
B11 B16 B20 B17 -100.7(2) . . . . ?
B11 B16 B20 B18 -63.3(3) . . . . ?
B11 B16 B20 B19 -0.1(3) . . . . ?
B12 C3 C4 S2 -144.01(17) . . . . ?
B12 C3 C4 B11 -39.85(18) . . . . ?
B12 C3 C4 B14 104.7(2) . . . . ?
B12 C3 C4 B15 -2.2(2) . . . . ?
B12 C3 C4 B19 66.2(2) . . . . ?
B12 C3 B11 C4 136.97(19) . . . . ?
B12 C3 B11 B15 102.6(2) . . . . ?
B12 C3 B11 B16 39.88(19) . . . . ?
B12 C3 B13 B14 -141.1(2) . . . . ?
B12 C3 B13 B17 -39.1(2) . . . . ?
B12 C3 B13 B18 -101.8(2) . . . . ?
B12 C3 B14 C4 -101.1(2) . . . . ?
B12 C3 B14 B13 36.9(2) . . . . ?
B12 C3 B14 B18 -2.8(3) . . . . ?
B12 C3 B14 B19 -65.8(3) . . . . ?
B12 B11 B15 C4 95.8(2) . . . . ?
B12 B11 B15 B16 -38.4(2) . . . . ?
B12 B11 B15 B19 62.0(3) . . . . ?
B12 B11 B15 B20 -1.6(3) . . . . ?
B12 B11 B16 B15 137.4(2) . . . . ?
B12 B11 B16 B17 36.8(2) . . . . ?
B12 B11 B16 B20 100.5(2) . . . . ?
B12 B13 B14 C3 -34.65(18) . . . . ?
B12 B13 B14 C4 1.0(3) . . . . ?
B12 B13 B14 B18 100.3(2) . . . . ?
B12 B13 B14 B19 62.2(3) . . . . ?
B12 B13 B17 B16 -38.0(2) . . . . ?
B12 B13 B17 B18 -138.7(2) . . . . ?
B12 B13 B17 B20 -100.8(2) . . . . ?
B12 B13 B18 B14 -101.8(2) . . . . ?
B12 B13 B18 B17 36.9(2) . . . . ?
B12 B13 B18 B19 -64.1(3) . . . . ?
B12 B13 B18 B20 -0.9(3) . . . . ?
B12 B16 B17 B13 38.2(2) . . . . ?
B12 B16 B17 B18 101.3(2) . . . . ?
B12 B16 B17 B20 138.8(2) . . . . ?
B12 B16 B20 B15 101.3(2) . . . . ?
B12 B16 B20 B17 -36.7(2) . . . . ?
B12 B16 B20 B18 0.8(3) . . . . ?
B12 B16 B20 B19 63.9(3) . . . . ?
B12 B17 B18 B13 -37.1(2) . . . . ?
B12 B17 B18 B14 0.0(3) . . . . ?
B12 B17 B18 B19 63.7(3) . . . . ?
B12 B17 B18 B20 100.5(3) . . . . ?
B12 B17 B20 B15 -0.8(3) . . . . ?
B12 B17 B20 B16 36.8(2) . . . . ?
B12 B17 B20 B18 -101.3(2) . . . . ?
B12 B17 B20 B19 -64.5(3) . . . . ?
B13 C3 C4 S2 149.40(17) . . . . ?
B13 C3 C4 B11 -106.4(2) . . . . ?
B13 C3 C4 B14 38.15(18) . . . . ?
B13 C3 C4 B15 -68.8(2) . . . . ?
B13 C3 C4 B19 -0.4(3) . . . . ?
B13 C3 B11 C4 99.8(2) . . . . ?
B13 C3 B11 B12 -37.21(19) . . . . ?
B13 C3 B11 B15 65.4(2) . . . . ?
B13 C3 B11 B16 2.7(3) . . . . ?
B13 C3 B12 B11 141.0(2) . . . . ?
B13 C3 B12 B16 102.2(2) . . . . ?
B13 C3 B12 B17 39.2(2) . . . . ?
B13 C3 B14 C4 -138.1(2) . . . . ?
B13 C3 B14 B18 -39.7(2) . . . . ?
B13 C3 B14 B19 -102.7(2) . . . . ?
B13 B12 B16 B11 100.5(2) . . . . ?
B13 B12 B16 B15 62.1(3) . . . . ?
B13 B12 B16 B17 -38.2(2) . . . . ?
B13 B12 B16 B20 -1.3(3) . . . . ?
B13 B12 B17 B16 137.2(2) . . . . ?
B13 B12 B17 B18 36.9(2) . . . . ?
B13 B12 B17 B20 100.6(2) . . . . ?
B13 B14 B18 B17 -37.1(2) . . . . ?
B13 B14 B18 B19 -137.8(2) . . . . ?
B13 B14 B18 B20 -100.6(2) . . . . ?
B13 B14 B19 C4 -96.1(2) . . . . ?
B13 B14 B19 B15 -62.6(3) . . . . ?
B13 B14 B19 B18 38.1(2) . . . . ?
B13 B14 B19 B20 0.6(3) . . . . ?
B13 B17 B18 B14 37.1(2) . . . . ?
B13 B17 B18 B19 100.8(2) . . . . ?
B13 B17 B18 B20 137.6(2) . . . . ?
B13 B17 B20 B15 62.8(3) . . . . ?
B13 B17 B20 B16 100.4(2) . . . . ?
B13 B17 B20 B18 -37.7(2) . . . . ?
B13 B17 B20 B19 -1.0(3) . . . . ?
B13 B18 B19 C4 1.9(3) . . . . ?
B13 B18 B19 B14 -37.8(2) . . . . ?
B13 B18 B19 B15 63.0(3) . . . . ?
B13 B18 B19 B20 100.5(2) . . . . ?
B13 B18 B20 B15 -63.2(3) . . . . ?
B13 B18 B20 B16 0.1(3) . . . . ?
B13 B18 B20 B17 37.8(2) . . . . ?
B13 B18 B20 B19 -100.9(2) . . . . ?
B14 C3 C4 S2 111.25(19) . . . . ?
B14 C3 C4 B11 -144.6(2) . . . . ?
B14 C3 C4 B15 -107.0(2) . . . . ?
B14 C3 C4 B19 -38.6(2) . . . . ?
B14 C3 B11 C4 32.94(18) . . . . ?
B14 C3 B11 B12 -104.0(2) . . . . ?
B14 C3 B11 B15 -1.4(3) . . . . ?
B14 C3 B11 B16 -64.2(2) . . . . ?
B14 C3 B12 B11 104.6(2) . . . . ?
B14 C3 B12 B13 -36.4(2) . . . . ?
B14 C3 B12 B16 65.8(2) . . . . ?
B14 C3 B12 B17 2.8(3) . . . . ?
B14 C3 B13 B12 141.1(2) . . . . ?
B14 C3 B13 B17 102.1(2) . . . . ?
B14 C3 B13 B18 39.3(2) . . . . ?
B14 C4 B11 C3 -34.12(19) . . . . ?
B14 C4 B11 B12 2.9(3) . . . . ?
B14 C4 B11 B15 105.7(2) . . . . ?
B14 C4 B11 B16 65.7(2) . . . . ?
B14 C4 B15 B11 -105.2(2) . . . . ?
B14 C4 B15 B16 -65.6(3) . . . . ?
B14 C4 B15 B19 36.6(2) . . . . ?
B14 C4 B15 B20 -3.0(3) . . . . ?
B14 C4 B19 B15 -141.9(2) . . . . ?
B14 C4 B19 B18 -39.7(2) . . . . ?
B14 C4 B19 B20 -102.5(3) . . . . ?
B14 B13 B17 B12 102.1(2) . . . . ?
B14 B13 B17 B16 64.1(3) . . . . ?
B14 B13 B17 B18 -36.6(2) . . . . ?
B14 B13 B17 B20 1.3(3) . . . . ?
B14 B13 B18 B17 138.7(2) . . . . ?
B14 B13 B18 B19 37.8(2) . . . . ?
B14 B13 B18 B20 100.9(3) . . . . ?
B14 B18 B19 C4 39.74(19) . . . . ?
B14 B18 B19 B15 100.8(2) . . . . ?
B14 B18 B19 B20 138.3(2) . . . . ?
B14 B18 B20 B15 0.3(3) . . . . ?
B14 B18 B20 B16 63.7(3) . . . . ?
B14 B18 B20 B17 101.4(2) . . . . ?
B14 B18 B20 B19 -37.3(2) . . . . ?
B14 B19 B20 B15 -101.0(2) . . . . ?
B14 B19 B20 B16 -63.7(3) . . . . ?
B14 B19 B20 B17 0.2(3) . . . . ?
B14 B19 B20 B18 37.0(2) . . . . ?
B15 C4 B11 C3 -139.8(2) . . . . ?
B15 C4 B11 B12 -102.8(2) . . . . ?
B15 C4 B11 B16 -39.9(2) . . . . ?
B15 C4 B14 C3 102.1(2) . . . . ?
B15 C4 B14 B13 66.1(3) . . . . ?
B15 C4 B14 B18 3.2(3) . . . . ?
B15 C4 B14 B19 -37.0(2) . . . . ?
B15 C4 B19 B14 141.9(2) . . . . ?
B15 C4 B19 B18 102.3(3) . . . . ?
B15 C4 B19 B20 39.4(2) . . . . ?
B15 B11 B12 C3 -96.71(19) . . . . ?
B15 B11 B12 B13 -62.3(2) . . . . ?
B15 B11 B12 B16 38.2(2) . . . . ?
B15 B11 B12 B17 1.1(3) . . . . ?
B15 B11 B16 B12 -137.4(2) . . . . ?
B15 B11 B16 B17 -100.6(2) . . . . ?
B15 B11 B16 B20 -36.9(2) . . . . ?
B15 B16 B17 B12 -101.4(2) . . . . ?
B15 B16 B17 B13 -63.2(3) . . . . ?
B15 B16 B17 B18 -0.1(3) . . . . ?
B15 B16 B17 B20 37.5(2) . . . . ?
B15 B16 B20 B17 -138.0(2) . . . . ?
B15 B16 B20 B18 -100.6(3) . . . . ?
B15 B16 B20 B19 -37.4(2) . . . . ?
B15 B19 B20 B16 37.2(2) . . . . ?
B15 B19 B20 B17 101.2(3) . . . . ?
B15 B19 B20 B18 138.0(2) . . . . ?
B16 B11 B12 C3 -134.9(2) . . . . ?
B16 B11 B12 B13 -100.5(2) . . . . ?
B16 B11 B12 B17 -37.11(19) . . . . ?
B16 B11 B15 C4 134.2(2) . . . . ?
B16 B11 B15 B19 100.4(3) . . . . ?
B16 B11 B15 B20 36.8(2) . . . . ?
B16 B12 B13 C3 -96.9(2) . . . . ?
B16 B12 B13 B14 -61.5(3) . . . . ?
B16 B12 B13 B17 38.4(2) . . . . ?
B16 B12 B13 B18 1.4(3) . . . . ?
B16 B12 B17 B13 -137.2(2) . . . . ?
B16 B12 B17 B18 -100.3(3) . . . . ?
B16 B12 B17 B20 -36.6(2) . . . . ?
B16 B15 B19 C4 97.3(2) . . . . ?
B16 B15 B19 B14 63.3(3) . . . . ?
B16 B15 B19 B18 0.5(3) . . . . ?
B16 B15 B19 B20 -37.3(2) . . . . ?
B16 B15 B20 B17 37.8(2) . . . . ?
B16 B15 B20 B18 101.0(3) . . . . ?
B16 B15 B20 B19 138.4(2) . . . . ?
B16 B17 B18 B13 -100.4(2) . . . . ?
B16 B17 B18 B14 -63.3(3) . . . . ?
B16 B17 B18 B19 0.4(3) . . . . ?
B16 B17 B18 B20 37.2(2) . . . . ?
B16 B17 B20 B15 -37.5(2) . . . . ?
B16 B17 B20 B18 -138.1(2) . . . . ?
B16 B17 B20 B19 -101.3(2) . . . . ?
B17 B12 B13 C3 -135.3(2) . . . . ?
B17 B12 B13 B14 -99.9(2) . . . . ?
B17 B12 B13 B18 -37.0(2) . . . . ?
B17 B12 B16 B11 138.7(2) . . . . ?
B17 B12 B16 B15 100.3(2) . . . . ?
B17 B12 B16 B20 36.9(2) . . . . ?
B17 B13 B14 C3 -98.0(2) . . . . ?
B17 B13 B14 C4 -62.3(2) . . . . ?
B17 B13 B14 B18 36.9(2) . . . . ?
B17 B13 B14 B19 -1.2(3) . . . . ?
B17 B13 B18 B14 -138.7(2) . . . . ?
B17 B13 B18 B19 -100.9(3) . . . . ?
B17 B13 B18 B20 -37.8(2) . . . . ?
B17 B16 B20 B15 138.0(2) . . . . ?
B17 B16 B20 B18 37.4(2) . . . . ?
B17 B16 B20 B19 100.6(3) . . . . ?
B17 B18 B19 C4 -61.6(3) . . . . ?
B17 B18 B19 B14 -101.3(2) . . . . ?
B17 B18 B19 B15 -0.5(3) . . . . ?
B17 B18 B19 B20 36.9(2) . . . . ?
B17 B18 B20 B15 -101.1(3) . . . . ?
B17 B18 B20 B16 -37.7(2) . . . . ?
B17 B18 B20 B19 -138.7(2) . . . . ?
B18 B13 B14 C3 -134.9(2) . . . . ?
B18 B13 B14 C4 -99.3(2) . . . . ?
B18 B13 B14 B19 -38.1(2) . . . . ?
B18 B13 B17 B12 138.7(2) . . . . ?
B18 B13 B17 B16 100.7(3) . . . . ?
B18 B13 B17 B20 37.9(2) . . . . ?
B18 B14 B19 C4 -134.2(2) . . . . ?
B18 B14 B19 B15 -100.7(3) . . . . ?
B18 B14 B19 B20 -37.5(2) . . . . ?
B18 B17 B20 B15 100.5(2) . . . . ?
B18 B17 B20 B16 138.1(2) . . . . ?
B18 B17 B20 B19 36.8(2) . . . . ?
B18 B19 B20 B15 -138.0(2) . . . . ?
B18 B19 B20 B16 -100.7(3) . . . . ?
B18 B19 B20 B17 -36.8(2) . . . . ?
B19 C4 B11 C3 -102.8(2) . . . . ?
B19 C4 B11 B12 -65.7(2) . . . . ?
B19 C4 B11 B15 37.1(2) . . . . ?
B19 C4 B11 B16 -2.9(3) . . . . ?
B19 C4 B14 C3 139.1(2) . . . . ?
B19 C4 B14 B13 103.1(2) . . . . ?
B19 C4 B14 B18 40.3(2) . . . . ?
B19 C4 B15 B11 -141.9(2) . . . . ?
B19 C4 B15 B16 -102.2(2) . . . . ?
B19 C4 B15 B20 -39.7(2) . . . . ?
B19 B14 B18 B13 137.8(2) . . . . ?
B19 B14 B18 B17 100.7(3) . . . . ?
B19 B14 B18 B20 37.2(2) . . . . ?
B19 B15 B16 B11 -101.6(2) . . . . ?
B19 B15 B16 B12 -63.3(3) . . . . ?
B19 B15 B16 B17 -0.2(3) . . . . ?
B19 B15 B16 B20 37.3(2) . . . . ?
B19 B15 B20 B16 -138.4(2) . . . . ?
B19 B15 B20 B17 -100.6(2) . . . . ?
B19 B15 B20 B18 -37.4(2) . . . . ?
B19 B18 B20 B15 37.7(2) . . . . ?
B19 B18 B20 B16 101.0(3) . . . . ?
B19 B18 B20 B17 138.7(2) . . . . ?
B20 B15 B16 B11 -138.9(2) . . . . ?
B20 B15 B16 B12 -100.5(2) . . . . ?
B20 B15 B16 B17 -37.5(2) . . . . ?
B20 B15 B19 C4 134.6(2) . . . . ?
B20 B15 B19 B14 100.6(3) . . . . ?
B20 B15 B19 B18 37.8(2) . . . . ?
B20 B16 B17 B12 -138.8(2) . . . . ?
B20 B16 B17 B13 -100.6(2) . . . . ?
B20 B16 B17 B18 -37.5(2) . . . . ?
B20 B17 B18 B13 -137.6(2) . . . . ?
B20 B17 B18 B14 -100.5(3) . . . . ?
B20 B17 B18 B19 -36.9(2) . . . . ?
B20 B18 B19 C4 -98.5(2) . . . . ?
B20 B18 B19 B14 -138.3(2) . . . . ?
B20 B18 B19 B15 -37.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jrxr01186y
_database_code_depnum_ccdc_archive 'CCDC 2314231'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H20 B20 S2, 2(C6 H16 N)'
_chemical_formula_sum            'C16 H52 B20 N2 S2'
_chemical_formula_weight         552.91
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.5322(6)
_cell_length_b                   7.1970(2)
_cell_length_c                   23.6579(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.9640(10)
_cell_angle_gamma                90
_cell_volume                     3343.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.5629
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.9357.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61183
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 PHOTON-II
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3119
_reflns_number_total             3842
_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+ Ver. 8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.075
_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)+(0.0548P)²+1.3645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(N1B)
Uanis(C14A) = Uanis(C14B)
3. Same fragment restrains
{N1A, C11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.015, 1-3: 0.04
as in
{N1B, C11B, C12B, C13B, C14B, C15B, C16B}
4. Others
 Sof(N1B)=Sof(H1B)=Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=1-FVAR(1)
 Sof(N1A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(H1A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N1B(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C13A(H13A,H13B), C15A(H15A,H15B), C11B(H11C,H11D), C13B(H13C,
 H13D), C15B(H15C,H15D)
5.c Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C14A(H14A,H14B,H14C), C16A(H16A,H16B,H16C), C12B(H12D,
 H12E,H12F), C14B(H14D,H14E,H14F), C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S1 S 0.35964(2) 0.85516(5) 0.16998(2) 0.04664(13) Uani 1 1 d . . . . .
C1 C 0.27314(7) 0.86074(19) 0.15735(6) 0.0405(3) Uani 1 1 d . . . . .
C2 C 0.22833(6) 0.78411(17) 0.22049(5) 0.0335(3) Uani 1 1 d . . . . .
B1 B 0.23894(8) 1.0101(2) 0.20067(7) 0.0391(3) Uani 1 1 d . . . . .
H1 H 0.2747(7) 1.0977(19) 0.2331(6) 0.035(3) Uiso 1 1 d . . . . .
B2 B 0.22355(9) 1.0345(2) 0.12275(7) 0.0467(4) Uani 1 1 d . . . . .
H2 H 0.2479(9) 1.141(2) 0.1057(8) 0.064(5) Uiso 1 1 d . . . . .
B3 B 0.21451(9) 0.8014(3) 0.09474(7) 0.0470(4) Uani 1 1 d . . . . .
H3 H 0.2338(8) 0.760(2) 0.0583(7) 0.057(4) Uiso 1 1 d . . . . .
B4 B 0.22485(8) 0.6565(2) 0.15852(7) 0.0385(3) Uani 1 1 d . . . . .
H4 H 0.2501(7) 0.528(2) 0.1624(6) 0.045(4) Uiso 1 1 d . . . . .
B5 B 0.16193(7) 0.9252(2) 0.21329(7) 0.0409(3) Uani 1 1 d . . . . .
H5 H 0.1501(7) 0.964(2) 0.2529(6) 0.046(4) Uiso 1 1 d . . . . .
B6 B 0.15669(8) 1.0770(2) 0.15373(8) 0.0480(4) Uani 1 1 d . . . . .
H6 H 0.1398(8) 1.214(2) 0.1558(7) 0.053(4) Uiso 1 1 d . . . . .
B7 B 0.14114(9) 0.9413(3) 0.08835(8) 0.0510(4) Uani 1 1 d . . . . .
H7 H 0.1124(8) 0.987(2) 0.0445(8) 0.063(5) Uiso 1 1 d . . . . .
B8 B 0.14217(8) 0.7041(3) 0.10907(7) 0.0464(4) Uani 1 1 d . . . . .
H8 H 0.1151(8) 0.597(2) 0.0801(7) 0.054(4) Uiso 1 1 d . . . . .
B9 B 0.15235(7) 0.6928(2) 0.18544(7) 0.0392(3) Uani 1 1 d . . . . .
H9 H 0.1362(7) 0.577(2) 0.2045(6) 0.045(4) Uiso 1 1 d . . . . .
B10 B 0.10385(8) 0.8759(2) 0.14325(8) 0.0476(4) Uani 1 1 d . . . . .
H10 H 0.0492(9) 0.884(2) 0.1371(7) 0.059(5) Uiso 1 1 d . . . . .
N1A N 0.40716(9) 0.4920(3) 0.11806(8) 0.0468(4) Uani 0.885(3) 1 d D . P A 1
C11A C 0.47418(9) 0.5418(3) 0.10790(10) 0.0632(6) Uani 0.885(3) 1 d D . P A 1
H11A H 0.507772 0.562653 0.145786 0.076 Uiso 0.885(3) 1 calc R U P A 1
H11B H 0.489576 0.437892 0.089026 0.076 Uiso 0.885(3) 1 calc R U P A 1
C12A C 0.46995(16) 0.7117(5) 0.07022(14) 0.0821(8) Uani 0.885(3) 1 d D . P A 1
H12A H 0.445739 0.682422 0.029986 0.123 Uiso 0.885(3) 1 calc R U P A 1
H12B H 0.515057 0.753124 0.072385 0.123 Uiso 0.885(3) 1 calc R U P A 1
H12C H 0.446330 0.808360 0.084200 0.123 Uiso 0.885(3) 1 calc R U P A 1
C13A C 0.35022(10) 0.4604(4) 0.06276(10) 0.0650(6) Uani 0.885(3) 1 d D . P A 1
H13A H 0.308566 0.441709 0.073506 0.078 Uiso 0.885(3) 1 calc R U P A 1
H13B H 0.344407 0.572068 0.038842 0.078 Uiso 0.885(3) 1 calc R U P A 1
C14A C 0.3592(2) 0.3009(5) 0.02612(14) 0.1034(11) Uani 0.885(3) 1 d D . P A 1
H14A H 0.324259 0.303503 -0.011082 0.155 Uiso 0.885(3) 1 calc R U P A 1
H14B H 0.356187 0.186945 0.046311 0.155 Uiso 0.885(3) 1 calc R U P A 1
H14C H 0.403044 0.308833 0.019406 0.155 Uiso 0.885(3) 1 calc R U P A 1
C15A C 0.41376(11) 0.3333(3) 0.16030(10) 0.0618(6) Uani 0.885(3) 1 d D . P A 1
H15A H 0.427329 0.223164 0.142953 0.074 Uiso 0.885(3) 1 calc R U P A 1
H15B H 0.369546 0.308756 0.165790 0.074 Uiso 0.885(3) 1 calc R U P A 1
C16A C 0.46412(17) 0.3668(6) 0.21949(19) 0.0751(9) Uani 0.885(3) 1 d D . P A 1
H16A H 0.459422 0.272058 0.246586 0.113 Uiso 0.885(3) 1 calc R U P A 1
H16B H 0.455800 0.486282 0.234056 0.113 Uiso 0.885(3) 1 calc R U P A 1
H16C H 0.509428 0.363613 0.215751 0.113 Uiso 0.885(3) 1 calc R U P A 1
H1A H 0.3933(10) 0.601(3) 0.1358(9) 0.065(6) Uiso 0.885(3) 1 d . . P A 1
N1B N 0.4164(8) 0.520(3) 0.1064(7) 0.0468(4) Uani 0.115(3) 1 d D . P A 2
H1B H 0.397482 0.612280 0.127768 0.056 Uiso 0.115(3) 1 calc R U P A 2
C11B C 0.4246(10) 0.629(3) 0.0540(8) 0.084(6) Uiso 0.115(3) 1 d D . P A 2
H11C H 0.418317 0.544091 0.021119 0.101 Uiso 0.115(3) 1 calc R U P A 2
H11D H 0.387995 0.719725 0.042905 0.101 Uiso 0.115(3) 1 calc R U P A 2
C12B C 0.4890(15) 0.728(5) 0.0616(16) 0.118(14) Uiso 0.115(3) 1 d D . P A 2
H12D H 0.510881 0.747710 0.102926 0.177 Uiso 0.115(3) 1 calc R U P A 2
H12E H 0.480179 0.845767 0.041752 0.177 Uiso 0.115(3) 1 calc R U P A 2
H12F H 0.518130 0.655257 0.045065 0.177 Uiso 0.115(3) 1 calc R U P A 2
C13B C 0.3601(12) 0.379(3) 0.0876(13) 0.132(12) Uiso 0.115(3) 1 d D . P A 2
H13C H 0.353562 0.321605 0.122666 0.159 Uiso 0.115(3) 1 calc R U P A 2
H13D H 0.318229 0.442463 0.067181 0.159 Uiso 0.115(3) 1 calc R U P A 2
C14B C 0.3725(18) 0.230(4) 0.0486(12) 0.1034(11) Uani 0.115(3) 1 d D . P A 2
H14D H 0.420263 0.202513 0.059411 0.155 Uiso 0.115(3) 1 calc R U P A 2
H14E H 0.357614 0.271750 0.008295 0.155 Uiso 0.115(3) 1 calc R U P A 2
H14F H 0.347630 0.120983 0.052869 0.155 Uiso 0.115(3) 1 calc R U P A 2
C15B C 0.4795(7) 0.460(3) 0.1509(7) 0.075(5) Uiso 0.115(3) 1 d D . P A 2
H15C H 0.507501 0.568959 0.165189 0.090 Uiso 0.115(3) 1 calc R U P A 2
H15D H 0.504649 0.379178 0.132147 0.090 Uiso 0.115(3) 1 calc R U P A 2
C16B C 0.467(2) 0.361(5) 0.2027(12) 0.092(13) Uiso 0.115(3) 1 d D . P A 2
H16D H 0.456426 0.449581 0.228835 0.137 Uiso 0.115(3) 1 calc R U P A 2
H16E H 0.507891 0.294347 0.223545 0.137 Uiso 0.115(3) 1 calc R U P A 2
H16F H 0.430442 0.275020 0.189003 0.137 Uiso 0.115(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7134(14) . ?
C1 C2 2.0456(18) . ?
C1 B1 1.766(2) . ?
C1 B2 1.669(2) . ?
C1 B3 1.669(2) . ?
C1 B4 1.778(2) . ?
C2 C2 1.502(2) 7_565 ?
C2 B1 1.7242(19) . ?
C2 B4 1.7139(19) . ?
C2 B5 1.6685(18) . ?
C2 B9 1.6727(18) . ?
B1 H1 1.093(13) . ?
B1 B2 1.786(2) . ?
B1 B5 1.799(2) . ?
B1 B6 1.795(2) . ?
B2 H2 1.059(18) . ?
B2 B3 1.794(3) . ?
B2 B6 1.761(2) . ?
B2 B7 1.781(2) . ?
B3 H3 1.091(16) . ?
B3 B4 1.795(2) . ?
B3 B7 1.781(3) . ?
B3 B8 1.762(2) . ?
B4 H4 1.053(15) . ?
B4 B8 1.791(2) . ?
B4 B9 1.801(2) . ?
B5 H5 1.071(15) . ?
B5 B6 1.761(2) . ?
B5 B9 1.787(2) . ?
B5 B10 1.772(2) . ?
B6 H6 1.048(17) . ?
B6 B7 1.778(3) . ?
B6 B10 1.782(2) . ?
B7 H7 1.084(17) . ?
B7 B8 1.775(3) . ?
B7 B10 1.754(3) . ?
B8 H8 1.073(16) . ?
B8 B9 1.759(2) . ?
B8 B10 1.781(3) . ?
B9 H9 1.046(16) . ?
B9 B10 1.773(2) . ?
B10 H10 1.091(17) . ?
N1A C11A 1.508(2) . ?
N1A C13A 1.496(3) . ?
N1A C15A 1.498(3) . ?
N1A H1A 0.97(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.501(4) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A C14A 1.482(3) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.498(5) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
N1B H1B 0.9800 . ?
N1B C11B 1.517(13) . ?
N1B C13B 1.506(13) . ?
N1B C15B 1.476(13) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.466(14) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B C14B 1.480(14) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C15B C16B 1.501(15) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 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
S1 C1 C2 122.05(8) . . ?
S1 C1 B1 118.72(9) . . ?
S1 C1 B4 122.16(9) . . ?
B1 C1 C2 53.18(7) . . ?
B1 C1 B4 100.16(10) . . ?
B2 C1 S1 123.79(10) . . ?
B2 C1 C2 102.72(9) . . ?
B2 C1 B1 62.57(9) . . ?
B2 C1 B3 65.02(10) . . ?
B2 C1 B4 111.35(11) . . ?
B3 C1 S1 126.25(10) . . ?
B3 C1 C2 102.56(9) . . ?
B3 C1 B1 111.40(11) . . ?
B3 C1 B4 62.67(9) . . ?
B4 C1 C2 52.70(7) . . ?
C2 C2 C1 119.74(11) 7_565 . ?
C2 C2 B1 118.26(13) 7_565 . ?
C2 C2 B4 119.04(13) 7_565 . ?
C2 C2 B5 122.59(13) 7_565 . ?
C2 C2 B9 123.11(13) 7_565 . ?
B1 C2 C1 55.07(7) . . ?
B4 C2 C1 55.60(7) . . ?
B4 C2 B1 104.46(10) . . ?
B5 C2 C1 106.83(9) . . ?
B5 C2 B1 64.04(9) . . ?
B5 C2 B4 114.21(10) . . ?
B5 C2 B9 64.69(9) . . ?
B9 C2 C1 107.28(9) . . ?
B9 C2 B1 114.16(10) . . ?
B9 C2 B4 64.24(8) . . ?
C1 B1 H1 117.3(7) . . ?
C1 B1 B2 56.05(9) . . ?
C1 B1 B5 114.03(11) . . ?
C1 B1 B6 105.42(11) . . ?
C2 B1 C1 71.75(8) . . ?
C2 B1 H1 117.7(7) . . ?
C2 B1 B2 112.05(11) . . ?
C2 B1 B5 56.48(8) . . ?
C2 B1 B6 104.50(10) . . ?
B2 B1 H1 123.2(7) . . ?
B2 B1 B5 107.78(11) . . ?
B2 B1 B6 58.93(9) . . ?
B5 B1 H1 121.5(7) . . ?
B6 B1 H1 126.7(7) . . ?
B6 B1 B5 58.67(9) . . ?
C1 B2 B1 61.38(9) . . ?
C1 B2 H2 116.2(9) . . ?
C1 B2 B3 57.50(9) . . ?
C1 B2 B6 111.34(12) . . ?
C1 B2 B7 107.70(12) . . ?
B1 B2 H2 120.3(9) . . ?
B1 B2 B3 104.91(11) . . ?
B3 B2 H2 123.1(9) . . ?
B6 B2 B1 60.80(9) . . ?
B6 B2 H2 123.1(9) . . ?
B6 B2 B3 107.87(12) . . ?
B6 B2 B7 60.24(10) . . ?
B7 B2 B1 107.04(12) . . ?
B7 B2 H2 126.2(9) . . ?
B7 B2 B3 59.77(10) . . ?
C1 B3 B2 57.48(9) . . ?
C1 B3 H3 115.9(8) . . ?
C1 B3 B4 61.63(9) . . ?
C1 B3 B7 107.68(12) . . ?
C1 B3 B8 111.17(11) . . ?
B2 B3 H3 121.7(9) . . ?
B2 B3 B4 104.99(11) . . ?
B4 B3 H3 121.7(9) . . ?
B7 B3 B2 59.75(10) . . ?
B7 B3 H3 125.5(9) . . ?
B7 B3 B4 106.82(12) . . ?
B8 B3 B2 107.63(12) . . ?
B8 B3 H3 124.4(9) . . ?
B8 B3 B4 60.47(9) . . ?
B8 B3 B7 60.11(10) . . ?
C1 B4 B3 55.70(8) . . ?
C1 B4 H4 117.8(8) . . ?
C1 B4 B8 104.98(11) . . ?
C1 B4 B9 114.06(11) . . ?
C2 B4 C1 71.70(8) . . ?
C2 B4 B3 111.91(11) . . ?
C2 B4 H4 120.0(8) . . ?
C2 B4 B8 104.55(11) . . ?
C2 B4 B9 56.77(8) . . ?
B3 B4 H4 121.3(8) . . ?
B3 B4 B9 107.80(11) . . ?
B8 B4 B3 58.86(9) . . ?
B8 B4 H4 125.1(8) . . ?
B8 B4 B9 58.64(9) . . ?
B9 B4 H4 122.3(8) . . ?
C2 B5 B1 59.48(8) . . ?
C2 B5 H5 117.2(8) . . ?
C2 B5 B6 108.45(11) . . ?
C2 B5 B9 57.77(8) . . ?
C2 B5 B10 106.27(11) . . ?
B1 B5 H5 119.4(8) . . ?
B6 B5 B1 60.54(9) . . ?
B6 B5 H5 124.2(8) . . ?
B6 B5 B9 108.11(12) . . ?
B6 B5 B10 60.58(10) . . ?
B9 B5 B1 105.30(10) . . ?
B9 B5 H5 122.5(8) . . ?
B10 B5 B1 107.27(12) . . ?
B10 B5 H5 127.4(8) . . ?
B10 B5 B9 59.74(9) . . ?
B1 B6 H6 119.1(9) . . ?
B2 B6 B1 60.27(9) . . ?
B2 B6 H6 119.3(9) . . ?
B2 B6 B7 60.43(10) . . ?
B2 B6 B10 108.54(13) . . ?
B5 B6 B1 60.79(9) . . ?
B5 B6 B2 110.64(11) . . ?
B5 B6 H6 119.2(9) . . ?
B5 B6 B7 108.01(12) . . ?
B5 B6 B10 60.03(9) . . ?
B7 B6 B1 106.78(12) . . ?
B7 B6 H6 125.3(9) . . ?
B7 B6 B10 59.02(10) . . ?
B10 B6 B1 107.04(11) . . ?
B10 B6 H6 124.9(9) . . ?
B2 B7 B3 60.47(10) . . ?
B2 B7 H7 120.2(9) . . ?
B3 B7 H7 117.5(9) . . ?
B6 B7 B2 59.33(10) . . ?
B6 B7 B3 107.70(11) . . ?
B6 B7 H7 125.2(9) . . ?
B8 B7 B2 107.65(12) . . ?
B8 B7 B3 59.41(10) . . ?
B8 B7 B6 107.67(12) . . ?
B8 B7 H7 120.9(9) . . ?
B10 B7 B2 108.94(12) . . ?
B10 B7 B3 109.06(12) . . ?
B10 B7 B6 60.62(10) . . ?
B10 B7 H7 123.8(9) . . ?
B10 B7 B8 60.64(10) . . ?
B3 B8 B4 60.67(9) . . ?
B3 B8 B7 60.48(10) . . ?
B3 B8 H8 118.2(8) . . ?
B3 B8 B10 108.68(12) . . ?
B4 B8 H8 119.6(9) . . ?
B7 B8 B4 107.27(11) . . ?
B7 B8 H8 123.6(9) . . ?
B7 B8 B10 59.09(10) . . ?
B9 B8 B3 111.20(11) . . ?
B9 B8 B4 60.95(9) . . ?
B9 B8 B7 108.43(12) . . ?
B9 B8 H8 120.4(9) . . ?
B9 B8 B10 60.10(9) . . ?
B10 B8 B4 107.23(11) . . ?
B10 B8 H8 125.0(8) . . ?
C2 B9 B4 58.99(8) . . ?
C2 B9 B5 57.54(8) . . ?
C2 B9 B8 107.78(11) . . ?
C2 B9 H9 117.8(8) . . ?
C2 B9 B10 106.06(11) . . ?
B4 B9 H9 115.9(8) . . ?
B5 B9 B4 104.64(10) . . ?
B5 B9 H9 126.9(8) . . ?
B8 B9 B4 60.40(9) . . ?
B8 B9 B5 107.64(11) . . ?
B8 B9 H9 121.5(8) . . ?
B8 B9 B10 60.57(10) . . ?
B10 B9 B4 107.17(11) . . ?
B10 B9 B5 59.71(9) . . ?
B10 B9 H9 129.6(8) . . ?
B5 B10 B6 59.39(9) . . ?
B5 B10 B8 107.32(11) . . ?
B5 B10 B9 60.55(9) . . ?
B5 B10 H10 119.9(9) . . ?
B6 B10 H10 122.3(9) . . ?
B7 B10 B5 108.58(12) . . ?
B7 B10 B6 60.36(10) . . ?
B7 B10 B8 60.26(10) . . ?
B7 B10 B9 108.76(12) . . ?
B7 B10 H10 122.8(9) . . ?
B8 B10 B6 107.17(12) . . ?
B8 B10 H10 123.5(9) . . ?
B9 B10 B6 107.81(11) . . ?
B9 B10 B8 59.33(9) . . ?
B9 B10 H10 120.2(9) . . ?
C11A N1A H1A 105.7(12) . . ?
C13A N1A C11A 114.43(19) . . ?
C13A N1A C15A 111.28(18) . . ?
C13A N1A H1A 104.4(12) . . ?
C15A N1A C11A 112.25(17) . . ?
C15A N1A H1A 108.1(12) . . ?
N1A C11A H11A 109.0 . . ?
N1A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C12A C11A N1A 113.01(19) . . ?
C12A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1A C13A H13A 108.4 . . ?
N1A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
C14A C13A N1A 115.5(2) . . ?
C14A C13A H13A 108.4 . . ?
C14A C13A H13B 108.4 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1A C15A H15A 108.8 . . ?
N1A C15A H15B 108.8 . . ?
N1A C15A C16A 113.8(2) . . ?
H15A C15A H15B 107.7 . . ?
C16A C15A H15A 108.8 . . ?
C16A C15A H15B 108.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11B N1B H1B 103.0 . . ?
C13B N1B H1B 103.0 . . ?
C13B N1B C11B 111.5(16) . . ?
C15B N1B H1B 103.0 . . ?
C15B N1B C11B 116.7(13) . . ?
C15B N1B C13B 116.9(17) . . ?
N1B C11B H11C 107.9 . . ?
N1B C11B H11D 107.9 . . ?
H11C C11B H11D 107.2 . . ?
C12B C11B N1B 117.6(18) . . ?
C12B C11B H11C 107.9 . . ?
C12B C11B H11D 107.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1B C13B H13C 108.6 . . ?
N1B C13B H13D 108.6 . . ?
H13C C13B H13D 107.6 . . ?
C14B C13B N1B 114.5(19) . . ?
C14B C13B H13C 108.6 . . ?
C14B C13B H13D 108.6 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1B C15B H15C 108.8 . . ?
N1B C15B H15D 108.8 . . ?
N1B C15B C16B 113.7(18) . . ?
H15C C15B H15D 107.7 . . ?
C16B C15B H15C 108.8 . . ?
C16B C15B H15D 108.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A S1 0.97(2) 2.19(2) 3.161(2) 176.3(17) . yes
N1B H1B S1 0.98 2.26 3.23(2) 171.9 . yes

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
S1 C1 B1 C2 -110.21(10) . . . . ?
S1 C1 B1 B2 115.48(12) . . . . ?
S1 C1 B1 B5 -148.61(10) . . . . ?
S1 C1 B1 B6 149.27(10) . . . . ?
S1 C1 B2 B1 -107.71(12) . . . . ?
S1 C1 B2 B3 118.24(13) . . . . ?
S1 C1 B2 B6 -143.62(11) . . . . ?
S1 C1 B2 B7 152.14(11) . . . . ?
S1 C1 B3 B2 -114.79(13) . . . . ?
S1 C1 B3 B4 111.35(12) . . . . ?
S1 C1 B3 B7 -148.68(11) . . . . ?
S1 C1 B3 B8 147.27(11) . . . . ?
S1 C1 B4 C2 107.99(11) . . . . ?
S1 C1 B4 B3 -117.47(13) . . . . ?
S1 C1 B4 B8 -151.32(10) . . . . ?
S1 C1 B4 B9 146.75(10) . . . . ?
C1 C2 B1 B2 39.82(10) . . . . ?
C1 C2 B1 B5 137.12(10) . . . . ?
C1 C2 B1 B6 101.76(11) . . . . ?
C1 C2 B4 B3 -39.40(9) . . . . ?
C1 C2 B4 B8 -101.27(11) . . . . ?
C1 C2 B4 B9 -136.89(10) . . . . ?
C1 C2 B5 B1 -35.66(9) . . . . ?
C1 C2 B5 B6 1.35(13) . . . . ?
C1 C2 B5 B9 101.55(10) . . . . ?
C1 C2 B5 B10 65.12(12) . . . . ?
C1 C2 B9 B4 36.19(9) . . . . ?
C1 C2 B9 B5 -100.85(10) . . . . ?
C1 C2 B9 B8 -0.88(13) . . . . ?
C1 C2 B9 B10 -64.49(12) . . . . ?
C1 B1 B2 B3 38.85(10) . . . . ?
C1 B1 B2 B6 141.26(12) . . . . ?
C1 B1 B2 B7 101.25(13) . . . . ?
C1 B1 B5 C2 45.04(10) . . . . ?
C1 B1 B5 B6 -93.98(13) . . . . ?
C1 B1 B5 B9 8.46(14) . . . . ?
C1 B1 B5 B10 -54.02(14) . . . . ?
C1 B1 B6 B2 -32.58(10) . . . . ?
C1 B1 B6 B5 109.06(11) . . . . ?
C1 B1 B6 B7 7.44(14) . . . . ?
C1 B1 B6 B10 69.42(14) . . . . ?
C1 B2 B3 B4 41.06(10) . . . . ?
C1 B2 B3 B7 142.05(12) . . . . ?
C1 B2 B3 B8 104.29(12) . . . . ?
C1 B2 B6 B1 36.14(11) . . . . ?
C1 B2 B6 B5 0.78(17) . . . . ?
C1 B2 B6 B7 -98.78(13) . . . . ?
C1 B2 B6 B10 -63.32(15) . . . . ?
C1 B2 B7 B3 -32.99(11) . . . . ?
C1 B2 B7 B6 104.92(13) . . . . ?
C1 B2 B7 B8 4.46(16) . . . . ?
C1 B2 B7 B10 68.69(16) . . . . ?
C1 B3 B4 C2 46.84(10) . . . . ?
C1 B3 B4 B8 141.05(12) . . . . ?
C1 B3 B4 B9 107.42(11) . . . . ?
C1 B3 B7 B2 32.98(11) . . . . ?
C1 B3 B7 B6 -4.27(16) . . . . ?
C1 B3 B7 B8 -104.72(13) . . . . ?
C1 B3 B7 B10 -68.50(15) . . . . ?
C1 B3 B8 B4 -36.38(12) . . . . ?
C1 B3 B8 B7 98.80(14) . . . . ?
C1 B3 B8 B9 -0.99(18) . . . . ?
C1 B3 B8 B10 63.33(15) . . . . ?
C1 B4 B8 B3 32.52(10) . . . . ?
C1 B4 B8 B7 -7.45(14) . . . . ?
C1 B4 B8 B9 -109.34(11) . . . . ?
C1 B4 B8 B10 -69.63(13) . . . . ?
C1 B4 B9 C2 -45.28(10) . . . . ?
C1 B4 B9 B5 -8.82(14) . . . . ?
C1 B4 B9 B8 93.40(12) . . . . ?
C1 B4 B9 B10 53.47(14) . . . . ?
C2 C1 B1 B2 -134.31(11) . . . . ?
C2 C1 B1 B5 -38.40(9) . . . . ?
C2 C1 B1 B6 -100.52(11) . . . . ?
C2 C1 B2 B1 35.96(8) . . . . ?
C2 C1 B2 B3 -98.09(10) . . . . ?
C2 C1 B2 B6 0.05(14) . . . . ?
C2 C1 B2 B7 -64.19(13) . . . . ?
C2 C1 B3 B2 98.34(10) . . . . ?
C2 C1 B3 B4 -35.51(9) . . . . ?
C2 C1 B3 B7 64.45(12) . . . . ?
C2 C1 B3 B8 0.40(15) . . . . ?
C2 C1 B4 B3 134.54(11) . . . . ?
C2 C1 B4 B8 100.69(11) . . . . ?
C2 C1 B4 B9 38.76(9) . . . . ?
C2 C2 B1 C1 108.15(14) 7_565 . . . ?
C2 C2 B1 B2 147.97(13) 7_565 . . . ?
C2 C2 B1 B5 -114.73(15) 7_565 . . . ?
C2 C2 B1 B6 -150.09(14) 7_565 . . . ?
C2 C2 B4 C1 -107.90(14) 7_565 . . . ?
C2 C2 B4 B3 -147.30(14) 7_565 . . . ?
C2 C2 B4 B8 150.83(14) 7_565 . . . ?
C2 C2 B4 B9 115.20(16) 7_565 . . . ?
C2 C2 B5 B1 108.29(16) 7_565 . . . ?
C2 C2 B5 B6 145.29(15) 7_565 . . . ?
C2 C2 B5 B9 -114.51(17) 7_565 . . . ?
C2 C2 B5 B10 -150.94(15) 7_565 . . . ?
C2 C2 B9 B4 -109.20(16) 7_565 . . . ?
C2 C2 B9 B5 113.76(16) 7_565 . . . ?
C2 C2 B9 B8 -146.27(15) 7_565 . . . ?
C2 C2 B9 B10 150.12(15) 7_565 . . . ?
C2 B1 B2 C1 -47.16(10) . . . . ?
C2 B1 B2 B3 -8.31(15) . . . . ?
C2 B1 B2 B6 94.10(12) . . . . ?
C2 B1 B2 B7 54.09(15) . . . . ?
C2 B1 B5 B6 -139.02(12) . . . . ?
C2 B1 B5 B9 -36.57(9) . . . . ?
C2 B1 B5 B10 -99.05(12) . . . . ?
C2 B1 B6 B2 -107.26(12) . . . . ?
C2 B1 B6 B5 34.38(10) . . . . ?
C2 B1 B6 B7 -67.24(13) . . . . ?
C2 B1 B6 B10 -5.26(15) . . . . ?
C2 B4 B8 B3 107.07(12) . . . . ?
C2 B4 B8 B7 67.10(13) . . . . ?
C2 B4 B8 B9 -34.79(10) . . . . ?
C2 B4 B8 B10 4.93(14) . . . . ?
C2 B4 B9 B5 36.46(9) . . . . ?
C2 B4 B9 B8 138.68(12) . . . . ?
C2 B4 B9 B10 98.75(12) . . . . ?
C2 B5 B6 B1 -36.55(10) . . . . ?
C2 B5 B6 B2 -1.39(16) . . . . ?
C2 B5 B6 B7 63.01(14) . . . . ?
C2 B5 B6 B10 98.69(12) . . . . ?
C2 B5 B9 B4 -37.13(9) . . . . ?
C2 B5 B9 B8 -100.22(11) . . . . ?
C2 B5 B9 B10 -138.71(12) . . . . ?
C2 B5 B10 B6 -102.35(12) . . . . ?
C2 B5 B10 B7 -65.97(15) . . . . ?
C2 B5 B10 B8 -2.28(15) . . . . ?
C2 B5 B10 B9 35.56(10) . . . . ?
C2 B9 B10 B5 -35.41(10) . . . . ?
C2 B9 B10 B6 1.88(15) . . . . ?
C2 B9 B10 B7 65.81(14) . . . . ?
C2 B9 B10 B8 101.67(11) . . . . ?
B1 C1 B2 B3 -134.05(11) . . . . ?
B1 C1 B2 B6 -35.91(11) . . . . ?
B1 C1 B2 B7 -100.15(13) . . . . ?
B1 C1 B3 B2 43.25(11) . . . . ?
B1 C1 B3 B4 -90.61(11) . . . . ?
B1 C1 B3 B7 9.36(15) . . . . ?
B1 C1 B3 B8 -54.70(16) . . . . ?
B1 C1 B4 C2 -25.59(9) . . . . ?
B1 C1 B4 B3 108.95(11) . . . . ?
B1 C1 B4 B8 75.10(12) . . . . ?
B1 C1 B4 B9 13.17(13) . . . . ?
B1 C2 B4 C1 26.73(9) . . . . ?
B1 C2 B4 B3 -12.67(13) . . . . ?
B1 C2 B4 B8 -74.54(12) . . . . ?
B1 C2 B4 B9 -110.17(10) . . . . ?
B1 C2 B5 B6 37.01(11) . . . . ?
B1 C2 B5 B9 137.20(11) . . . . ?
B1 C2 B5 B10 100.78(12) . . . . ?
B1 C2 B9 B4 95.02(11) . . . . ?
B1 C2 B9 B5 -42.03(11) . . . . ?
B1 C2 B9 B8 57.95(14) . . . . ?
B1 C2 B9 B10 -5.66(14) . . . . ?
B1 B2 B3 C1 -40.76(10) . . . . ?
B1 B2 B3 B4 0.30(14) . . . . ?
B1 B2 B3 B7 101.29(12) . . . . ?
B1 B2 B3 B8 63.53(14) . . . . ?
B1 B2 B6 B5 -35.37(11) . . . . ?
B1 B2 B6 B7 -134.93(12) . . . . ?
B1 B2 B6 B10 -99.47(12) . . . . ?
B1 B2 B7 B3 -97.64(12) . . . . ?
B1 B2 B7 B6 40.27(11) . . . . ?
B1 B2 B7 B8 -60.19(15) . . . . ?
B1 B2 B7 B10 4.04(17) . . . . ?
B1 B5 B6 B2 35.16(11) . . . . ?
B1 B5 B6 B7 99.56(12) . . . . ?
B1 B5 B6 B10 135.24(12) . . . . ?
B1 B5 B9 C2 37.36(9) . . . . ?
B1 B5 B9 B4 0.23(13) . . . . ?
B1 B5 B9 B8 -62.86(13) . . . . ?
B1 B5 B9 B10 -101.35(12) . . . . ?
B1 B5 B10 B6 -39.94(11) . . . . ?
B1 B5 B10 B7 -3.56(15) . . . . ?
B1 B5 B10 B8 60.13(14) . . . . ?
B1 B5 B10 B9 97.97(11) . . . . ?
B1 B6 B7 B2 -39.95(11) . . . . ?
B1 B6 B7 B3 -2.20(16) . . . . ?
B1 B6 B7 B8 60.47(15) . . . . ?
B1 B6 B7 B10 100.14(12) . . . . ?
B1 B6 B10 B5 40.01(11) . . . . ?
B1 B6 B10 B7 -99.68(13) . . . . ?
B1 B6 B10 B8 -60.32(15) . . . . ?
B1 B6 B10 B9 2.19(16) . . . . ?
B2 C1 B1 C2 134.31(11) . . . . ?
B2 C1 B1 B5 95.91(12) . . . . ?
B2 C1 B1 B6 33.79(11) . . . . ?
B2 C1 B3 B4 -133.86(11) . . . . ?
B2 C1 B3 B7 -33.89(12) . . . . ?
B2 C1 B3 B8 -97.95(14) . . . . ?
B2 C1 B4 C2 -89.97(11) . . . . ?
B2 C1 B4 B3 44.57(12) . . . . ?
B2 C1 B4 B8 10.72(14) . . . . ?
B2 C1 B4 B9 -51.21(15) . . . . ?
B2 B1 B5 C2 105.09(12) . . . . ?
B2 B1 B5 B6 -33.93(11) . . . . ?
B2 B1 B5 B9 68.52(13) . . . . ?
B2 B1 B5 B10 6.04(14) . . . . ?
B2 B1 B6 B5 141.64(12) . . . . ?
B2 B1 B6 B7 40.03(11) . . . . ?
B2 B1 B6 B10 102.00(14) . . . . ?
B2 B3 B4 C1 -39.01(10) . . . . ?
B2 B3 B4 C2 7.83(15) . . . . ?
B2 B3 B4 B8 102.04(13) . . . . ?
B2 B3 B4 B9 68.41(13) . . . . ?
B2 B3 B7 B6 -37.24(11) . . . . ?
B2 B3 B7 B8 -137.69(12) . . . . ?
B2 B3 B7 B10 -101.48(13) . . . . ?
B2 B3 B8 B4 -97.58(12) . . . . ?
B2 B3 B8 B7 37.60(11) . . . . ?
B2 B3 B8 B9 -62.19(15) . . . . ?
B2 B3 B8 B10 2.13(15) . . . . ?
B2 B6 B7 B3 37.75(11) . . . . ?
B2 B6 B7 B8 100.43(13) . . . . ?
B2 B6 B7 B10 140.09(12) . . . . ?
B2 B6 B10 B5 103.63(12) . . . . ?
B2 B6 B10 B7 -36.05(12) . . . . ?
B2 B6 B10 B8 3.31(15) . . . . ?
B2 B6 B10 B9 65.82(15) . . . . ?
B2 B7 B8 B3 -37.92(11) . . . . ?
B2 B7 B8 B4 2.14(16) . . . . ?
B2 B7 B8 B9 66.52(15) . . . . ?
B2 B7 B8 B10 102.23(13) . . . . ?
B2 B7 B10 B5 -0.28(17) . . . . ?
B2 B7 B10 B6 35.69(12) . . . . ?
B2 B7 B10 B8 -100.06(13) . . . . ?
B2 B7 B10 B9 -64.59(16) . . . . ?
B3 C1 B1 C2 89.90(11) . . . . ?
B3 C1 B1 B2 -44.40(11) . . . . ?
B3 C1 B1 B5 51.50(15) . . . . ?
B3 C1 B1 B6 -10.62(14) . . . . ?
B3 C1 B2 B1 134.05(11) . . . . ?
B3 C1 B2 B6 98.14(13) . . . . ?
B3 C1 B2 B7 33.90(12) . . . . ?
B3 C1 B4 C2 -134.54(11) . . . . ?
B3 C1 B4 B8 -33.85(11) . . . . ?
B3 C1 B4 B9 -95.78(13) . . . . ?
B3 B2 B6 B1 97.45(12) . . . . ?
B3 B2 B6 B5 62.08(15) . . . . ?
B3 B2 B6 B7 -37.48(11) . . . . ?
B3 B2 B6 B10 -2.02(15) . . . . ?
B3 B2 B7 B6 137.91(12) . . . . ?
B3 B2 B7 B8 37.45(11) . . . . ?
B3 B2 B7 B10 101.68(13) . . . . ?
B3 B4 B8 B7 -39.97(11) . . . . ?
B3 B4 B8 B9 -141.86(12) . . . . ?
B3 B4 B8 B10 -102.14(13) . . . . ?
B3 B4 B9 C2 -104.96(11) . . . . ?
B3 B4 B9 B5 -68.50(13) . . . . ?
B3 B4 B9 B8 33.72(11) . . . . ?
B3 B4 B9 B10 -6.21(14) . . . . ?
B3 B7 B8 B4 40.06(11) . . . . ?
B3 B7 B8 B9 104.44(12) . . . . ?
B3 B7 B8 B10 140.16(12) . . . . ?
B3 B7 B10 B5 64.08(16) . . . . ?
B3 B7 B10 B6 100.05(13) . . . . ?
B3 B7 B10 B8 -35.70(11) . . . . ?
B3 B7 B10 B9 -0.23(16) . . . . ?
B3 B8 B9 C2 1.18(16) . . . . ?
B3 B8 B9 B4 -35.28(12) . . . . ?
B3 B8 B9 B5 61.88(15) . . . . ?
B3 B8 B9 B10 99.97(14) . . . . ?
B3 B8 B10 B5 -65.84(14) . . . . ?
B3 B8 B10 B6 -3.35(15) . . . . ?
B3 B8 B10 B7 36.05(11) . . . . ?
B3 B8 B10 B9 -104.24(12) . . . . ?
B4 C1 B1 C2 25.42(9) . . . . ?
B4 C1 B1 B2 -108.89(11) . . . . ?
B4 C1 B1 B5 -12.98(13) . . . . ?
B4 C1 B1 B6 -75.10(12) . . . . ?
B4 C1 B2 B1 90.60(11) . . . . ?
B4 C1 B2 B3 -43.45(11) . . . . ?
B4 C1 B2 B6 54.69(15) . . . . ?
B4 C1 B2 B7 -9.55(15) . . . . ?
B4 C1 B3 B2 133.86(11) . . . . ?
B4 C1 B3 B7 99.97(12) . . . . ?
B4 C1 B3 B8 35.91(12) . . . . ?
B4 C2 B1 C1 -26.91(9) . . . . ?
B4 C2 B1 B2 12.92(13) . . . . ?
B4 C2 B1 B5 110.21(11) . . . . ?
B4 C2 B1 B6 74.86(12) . . . . ?
B4 C2 B5 B1 -94.92(11) . . . . ?
B4 C2 B5 B6 -57.91(14) . . . . ?
B4 C2 B5 B9 42.29(11) . . . . ?
B4 C2 B5 B10 5.86(15) . . . . ?
B4 C2 B9 B5 -137.05(11) . . . . ?
B4 C2 B9 B8 -37.08(11) . . . . ?
B4 C2 B9 B10 -100.68(12) . . . . ?
B4 B3 B7 B2 97.85(12) . . . . ?
B4 B3 B7 B6 60.61(15) . . . . ?
B4 B3 B7 B8 -39.85(11) . . . . ?
B4 B3 B7 B10 -3.63(16) . . . . ?
B4 B3 B8 B7 135.18(12) . . . . ?
B4 B3 B8 B9 35.39(11) . . . . ?
B4 B3 B8 B10 99.71(12) . . . . ?
B4 B8 B9 C2 36.46(10) . . . . ?
B4 B8 B9 B5 97.15(11) . . . . ?
B4 B8 B9 B10 135.25(12) . . . . ?
B4 B8 B10 B5 -1.73(15) . . . . ?
B4 B8 B10 B6 60.77(14) . . . . ?
B4 B8 B10 B7 100.17(12) . . . . ?
B4 B8 B10 B9 -40.12(10) . . . . ?
B4 B9 B10 B5 -97.24(11) . . . . ?
B4 B9 B10 B6 -59.94(14) . . . . ?
B4 B9 B10 B7 3.99(15) . . . . ?
B4 B9 B10 B8 39.85(10) . . . . ?
B5 C2 B1 C1 -137.12(10) . . . . ?
B5 C2 B1 B2 -97.29(12) . . . . ?
B5 C2 B1 B6 -35.35(11) . . . . ?
B5 C2 B4 C1 94.41(11) . . . . ?
B5 C2 B4 B3 55.01(14) . . . . ?
B5 C2 B4 B8 -6.86(14) . . . . ?
B5 C2 B4 B9 -42.48(11) . . . . ?
B5 C2 B9 B4 137.05(11) . . . . ?
B5 C2 B9 B8 99.97(12) . . . . ?
B5 C2 B9 B10 36.37(11) . . . . ?
B5 B1 B2 C1 -107.43(11) . . . . ?
B5 B1 B2 B3 -68.58(13) . . . . ?
B5 B1 B2 B6 33.82(11) . . . . ?
B5 B1 B2 B7 -6.18(15) . . . . ?
B5 B1 B6 B2 -141.64(12) . . . . ?
B5 B1 B6 B7 -101.62(13) . . . . ?
B5 B1 B6 B10 -39.64(11) . . . . ?
B5 B6 B7 B2 -103.98(12) . . . . ?
B5 B6 B7 B3 -66.23(14) . . . . ?
B5 B6 B7 B8 -3.56(15) . . . . ?
B5 B6 B7 B10 36.11(11) . . . . ?
B5 B6 B10 B7 -139.69(12) . . . . ?
B5 B6 B10 B8 -100.33(12) . . . . ?
B5 B6 B10 B9 -37.81(11) . . . . ?
B5 B9 B10 B6 37.30(11) . . . . ?
B5 B9 B10 B7 101.22(13) . . . . ?
B5 B9 B10 B8 137.09(12) . . . . ?
B6 B1 B2 C1 -141.26(12) . . . . ?
B6 B1 B2 B3 -102.41(13) . . . . ?
B6 B1 B2 B7 -40.00(12) . . . . ?
B6 B1 B5 C2 139.02(12) . . . . ?
B6 B1 B5 B9 102.45(12) . . . . ?
B6 B1 B5 B10 39.97(11) . . . . ?
B6 B2 B3 C1 -104.36(12) . . . . ?
B6 B2 B3 B4 -63.30(14) . . . . ?
B6 B2 B3 B7 37.69(11) . . . . ?
B6 B2 B3 B8 -0.06(15) . . . . ?
B6 B2 B7 B3 -137.91(12) . . . . ?
B6 B2 B7 B8 -100.46(13) . . . . ?
B6 B2 B7 B10 -36.23(12) . . . . ?
B6 B5 B9 C2 100.81(11) . . . . ?
B6 B5 B9 B4 63.68(13) . . . . ?
B6 B5 B9 B8 0.58(14) . . . . ?
B6 B5 B9 B10 -37.90(11) . . . . ?
B6 B5 B10 B7 36.39(12) . . . . ?
B6 B5 B10 B8 100.07(13) . . . . ?
B6 B5 B10 B9 137.91(12) . . . . ?
B6 B7 B8 B3 -100.50(12) . . . . ?
B6 B7 B8 B4 -60.45(15) . . . . ?
B6 B7 B8 B9 3.94(16) . . . . ?
B6 B7 B8 B10 39.65(11) . . . . ?
B6 B7 B10 B5 -35.97(11) . . . . ?
B6 B7 B10 B8 -135.75(12) . . . . ?
B6 B7 B10 B9 -100.28(12) . . . . ?
B7 B2 B3 C1 -142.05(12) . . . . ?
B7 B2 B3 B4 -100.99(12) . . . . ?
B7 B2 B3 B8 -37.76(11) . . . . ?
B7 B2 B6 B1 134.93(12) . . . . ?
B7 B2 B6 B5 99.56(14) . . . . ?
B7 B2 B6 B10 35.46(11) . . . . ?
B7 B3 B4 C1 -101.38(13) . . . . ?
B7 B3 B4 C2 -54.54(14) . . . . ?
B7 B3 B4 B8 39.68(11) . . . . ?
B7 B3 B4 B9 6.04(15) . . . . ?
B7 B3 B8 B4 -135.18(12) . . . . ?
B7 B3 B8 B9 -99.79(14) . . . . ?
B7 B3 B8 B10 -35.47(11) . . . . ?
B7 B6 B10 B5 139.69(12) . . . . ?
B7 B6 B10 B8 39.36(11) . . . . ?
B7 B6 B10 B9 101.88(13) . . . . ?
B7 B8 B9 C2 -63.50(14) . . . . ?
B7 B8 B9 B4 -99.95(12) . . . . ?
B7 B8 B9 B5 -2.80(15) . . . . ?
B7 B8 B9 B10 35.29(11) . . . . ?
B7 B8 B10 B5 -101.90(13) . . . . ?
B7 B8 B10 B6 -39.41(11) . . . . ?
B7 B8 B10 B9 -140.29(12) . . . . ?
B8 B3 B4 C1 -141.05(12) . . . . ?
B8 B3 B4 C2 -94.21(12) . . . . ?
B8 B3 B4 B9 -33.63(11) . . . . ?
B8 B3 B7 B2 137.69(12) . . . . ?
B8 B3 B7 B6 100.45(13) . . . . ?
B8 B3 B7 B10 36.21(12) . . . . ?
B8 B4 B9 C2 -138.68(12) . . . . ?
B8 B4 B9 B5 -102.22(12) . . . . ?
B8 B4 B9 B10 -39.93(11) . . . . ?
B8 B7 B10 B5 99.77(12) . . . . ?
B8 B7 B10 B6 135.75(12) . . . . ?
B8 B7 B10 B9 35.47(11) . . . . ?
B8 B9 B10 B5 -137.09(12) . . . . ?
B8 B9 B10 B6 -99.79(13) . . . . ?
B8 B9 B10 B7 -35.86(12) . . . . ?
B9 C2 B1 C1 -94.81(11) . . . . ?
B9 C2 B1 B2 -54.99(14) . . . . ?
B9 C2 B1 B5 42.31(11) . . . . ?
B9 C2 B1 B6 6.95(14) . . . . ?
B9 C2 B4 C1 136.89(10) . . . . ?
B9 C2 B4 B3 97.50(12) . . . . ?
B9 C2 B4 B8 35.62(10) . . . . ?
B9 C2 B5 B1 -137.20(11) . . . . ?
B9 C2 B5 B6 -100.20(12) . . . . ?
B9 C2 B5 B10 -36.43(11) . . . . ?
B9 B4 B8 B3 141.86(12) . . . . ?
B9 B4 B8 B7 101.89(13) . . . . ?
B9 B4 B8 B10 39.72(11) . . . . ?
B9 B5 B6 B1 -97.71(11) . . . . ?
B9 B5 B6 B2 -62.55(14) . . . . ?
B9 B5 B6 B7 1.85(14) . . . . ?
B9 B5 B6 B10 37.53(10) . . . . ?
B9 B5 B10 B6 -137.91(12) . . . . ?
B9 B5 B10 B7 -101.52(13) . . . . ?
B9 B5 B10 B8 -37.84(11) . . . . ?
B9 B8 B10 B5 38.40(11) . . . . ?
B9 B8 B10 B6 100.89(12) . . . . ?
B9 B8 B10 B7 140.29(12) . . . . ?
B10 B5 B6 B1 -135.24(12) . . . . ?
B10 B5 B6 B2 -100.08(14) . . . . ?
B10 B5 B6 B7 -35.68(11) . . . . ?
B10 B5 B9 C2 138.71(12) . . . . ?
B10 B5 B9 B4 101.58(12) . . . . ?
B10 B5 B9 B8 38.49(11) . . . . ?
B10 B6 B7 B2 -140.09(12) . . . . ?
B10 B6 B7 B3 -102.34(13) . . . . ?
B10 B6 B7 B8 -39.67(11) . . . . ?
B10 B7 B8 B3 -140.16(12) . . . . ?
B10 B7 B8 B4 -100.10(12) . . . . ?
B10 B7 B8 B9 -35.71(11) . . . . ?
B10 B8 B9 C2 -98.79(12) . . . . ?
B10 B8 B9 B4 -135.25(12) . . . . ?
B10 B8 B9 B5 -38.09(10) . . . . ?
C11A N1A C13A C14A 63.8(3) . . . . ?
C11A N1A C15A C16A 57.4(3) . . . . ?
C13A N1A C11A C12A 57.4(3) . . . . ?
C13A N1A C15A C16A -172.9(2) . . . . ?
C15A N1A C11A C12A -174.6(2) . . . . ?
C15A N1A C13A C14A -64.7(3) . . . . ?
C11B N1B C13B C14B 64(3) . . . . ?
C11B N1B C15B C16B 177(2) . . . . ?
C13B N1B C11B C12B -161(3) . . . . ?
C13B N1B C15B C16B -47(3) . . . . ?
C15B N1B C11B C12B -23(3) . . . . ?
C15B N1B C13B C14B -74(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_th01085b
_database_code_depnum_ccdc_archive 'CCDC 2314230'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H20 B20 S2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H92 B20 N2 S2'
_chemical_formula_weight         833.43
_chemical_absolute_configuration ad
_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'
S S 0.1246 0.1234 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   43.403(10)
_cell_length_b                   11.311(3)
_cell_length_c                   20.644(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.059(7)
_cell_angle_gamma                90
_cell_volume                     9873(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.577
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1497 before and 0.0575 after correction. 
The Ratio of minimum to maximum transmission is 0.9173. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70274
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                14050
_reflns_number_total             17370
_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+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_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         0.758
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 5581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         17370
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0964
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1779P)²+15.8968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N4A, N4B}
3. Restrained distances
 C48-C50B = C48-C50A = C47-C49A = C47-C49B
 2.5 with sigma of 0.015
 C41B-C40 \\sim C41A-C40 \\sim C33-C32 \\sim C29-C28 \\sim C36-C37A \\sim
C36-C37B \\sim C56A-C57A ~
 C56B-C57B \\sim C48-C49A \\sim C48-C49B
 with sigma of 0.01
 C42B-C41B \\sim C42A-C41A \\sim C34-C33 \\sim C30-C29 \\sim C37A-C38A \\sim
C37B-C38B \\sim C57A-C58A
 \\sim C57B-C58B \\sim C49A-C50A \\sim C49B-C50B
 with sigma of 0.01
 C56B-C55 \\sim C56A-C55 \\sim C44-C43 \\sim C52-C51 \\sim C47-C48
 with sigma of 0.01
 N3-C44 \\sim N3-C48 \\sim N3-C52 \\sim N3-C56A \\sim N3-C56B
 with sigma of 0.01
4. Rigid bond restraints
 C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uiso(N4A) = Uiso(N4B)
Uiso(C68A) = Uiso(C68B)
Uanis(C41A) = Uanis(C41B)
Uanis(C37A) = Uanis(C37B)
Uanis(C56A) = Uanis(C56B)
Uiso(C57A) = Uiso(C57B)
Uiso(C49A) = Uiso(C49B)
Uiso(C50A) = Uiso(C50B)
Uiso(C74B) = Uiso(C74A)
Uiso(C70B) = Uiso(C69A)
Uiso(C72B) = Uiso(C72A)
Uiso(C71A) = Uiso(C71B)
6. Same fragment restrains
{N1, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25,
C26} sigma for 1-2: 0.02, 1-3: 0.04
as
{N4A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, C69A, C70A,
C71A, C72A, C73A, C74A}
{N1, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25,
C26} sigma for 1-2: 0.02, 1-3: 0.04
as
{N4B, C59B, C60B, C61B, C62B, C63B, C64B, C65B, C66B, C67B, C68B, C69B, C70B,
C71B, C72B, C73B, C74B}
7. Others
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=FVAR(2)
 Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=Sof(C57B)=Sof(H57C)=
 Sof(H57D)=Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(3)
 Sof(H55A)=Sof(H55B)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(C57A)=Sof(H57A)=
 Sof(H57B)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3)
 Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=1-FVAR(4)
 Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=FVAR(4)
 Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=
 Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(5)
 Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=
 Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(5)
 Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C65B)=
 Sof(H65C)=Sof(H65D)=Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(6)
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C65A)=
 Sof(H65A)=Sof(H65B)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(6)
 Sof(C67B)=Sof(H67C)=Sof(H67D)=Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(C69B)=
 Sof(H69C)=Sof(H69D)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(7)
 Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(C69A)=
 Sof(H69A)=Sof(H69B)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(7)
 Sof(C71B)=Sof(H71C)=Sof(H71D)=Sof(C72B)=Sof(H72C)=Sof(H72D)=Sof(C73B)=
 Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(8)
 Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(C73A)=
 Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(8)
 Fixed Sof: N4A(0.5) N4B(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,
 H35B), C36(H36A,H36B), C36(H36C,H36D), C37A(H37A,H37B), C37B(H37C,H37D),
 C39(H39A,H39B), C40(H40A,H40B), C40(H40C,H40D), C41A(H41A,H41B), C41B(H41C,
 H41D), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B),
 C48(H48A,H48B), C48(H48C,H48D), C49A(H49A,H49B), C49B(H49C,H49D), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C55(H55C,H55D),
 C56A(H56A,H56B), C57A(H57A,H57B), C56B(H56C,H56D), C57B(H57C,H57D), C59A(H59A,
 H59B), C60A(H60A,H60B), C61A(H61A,H61B), C63A(H63A,H63B), C64A(H64A,H64B),
 C65A(H65A,H65B), C67A(H67A,H67B), C68A(H68A,H68B), C69A(H69A,H69B), C71A(H71A,
 H71B), C72A(H72A,H72B), C73A(H73A,H73B), C59B(H59C,H59D), C60B(H60C,H60D),
 C61B(H61C,H61D), C63B(H63C,H63D), C64B(H64C,H64D), C65B(H65C,H65D), C67B(H67C,
 H67D), C68B(H68C,H68D), C69B(H69C,H69D), C71B(H71C,H71D), C72B(H72C,H72D),
 C73B(H73C,H73D)
8.b Idealised Me refined with riding coordinates:
 C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F), C58A(H58A,H58B,H58C), C58B(H58D,
 H58E,H58F), C62A(H62A,H62B,H62C), C66A(H66A,H66B,H66C), C70A(H70A,H70B,H70C),
 C74A(H74A,H74B,H74C), C62B(H62D,H62E,H62F), C66B(H66D,H66E,H66F), C70B(H70D,
 H70E,H70F), C74B(H74D,H74E,H74F)
8.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C38A(H38A,H38B,H38C),
 C38B(H38D,H38E,H38F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C46(H46A,
 H46B,H46C), C54(H54A,H54B,H54C)
8.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16), B17(H17),
  B18(H18), B19(H19), B20(H20), B21(H21), B22(H22), B23(H23), B24(H24),
 B25(H25), B26(H26), B27(H27), B28(H28), B29(H29), B30(H30), B31(H31), B32(H32),
  B33(H33), B34(H34), B35(H35), B36(H36), B37(H37), B38(H38), B39(H39), B40(H40)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.35467(5) 0.50316(16) 0.48002(9) 0.0379(4) Uani 1 1 d . . . . .
S2 S 0.38943(5) 1.07308(16) 0.44410(9) 0.0415(4) Uani 1 1 d . . . . .
C1 C 0.34137(16) 0.6311(6) 0.5021(3) 0.0330(15) Uani 1 1 d . . . . .
C2 C 0.35975(14) 0.7880(5) 0.4815(3) 0.0222(12) Uani 1 1 d . . . . .
C3 C 0.38529(14) 0.7865(6) 0.4461(3) 0.0248(13) Uani 1 1 d . . . . .
C4 C 0.40339(18) 0.9467(7) 0.4248(3) 0.0373(16) Uani 1 1 d . . . . .
B1 B 0.32440(17) 0.7360(7) 0.4415(4) 0.0302(16) Uani 1 1 d . . . . .
H1 H 0.321337 0.710618 0.388009 0.036 Uiso 1 1 calc R . . . .
B2 B 0.30433(19) 0.6654(8) 0.4952(4) 0.0369(18) Uani 1 1 d . . . . .
H2 H 0.285491 0.597865 0.476971 0.044 Uiso 1 1 calc R . . . .
B3 B 0.3318(2) 0.6587(8) 0.5724(4) 0.0369(18) Uani 1 1 d . . . . .
H3 H 0.332629 0.586502 0.609916 0.044 Uiso 1 1 calc R . . . .
B4 B 0.36571(17) 0.7256(7) 0.5573(3) 0.0274(15) Uani 1 1 d . . . . .
H4 H 0.390081 0.692910 0.580240 0.033 Uiso 1 1 calc R . . . .
B5 B 0.33076(17) 0.8860(7) 0.4674(4) 0.0302(16) Uani 1 1 d . . . . .
H5 H 0.329632 0.961627 0.431915 0.036 Uiso 1 1 calc R . . . .
B6 B 0.29649(19) 0.8125(7) 0.4763(4) 0.0349(17) Uani 1 1 d . . . . .
H6 H 0.272774 0.839770 0.446017 0.042 Uiso 1 1 calc R . . . .
B7 B 0.3022(2) 0.7659(7) 0.5593(4) 0.0372(18) Uani 1 1 d . . . . .
H7 H 0.282573 0.763083 0.586346 0.045 Uiso 1 1 calc R . . . .
B8 B 0.34077(18) 0.8030(7) 0.5986(4) 0.0302(16) Uani 1 1 d . . . . .
H8 H 0.347804 0.824157 0.652987 0.036 Uiso 1 1 calc R . . . .
B9 B 0.35794(17) 0.8786(7) 0.5435(3) 0.0275(15) Uani 1 1 d . . . . .
H9 H 0.375960 0.949194 0.561201 0.033 Uiso 1 1 calc R . . . .
B10 B 0.31799(19) 0.8993(7) 0.5418(4) 0.0323(16) Uani 1 1 d . . . . .
H10 H 0.308675 0.984739 0.557070 0.039 Uiso 1 1 calc R . . . .
B11 B 0.3791(2) 0.8469(7) 0.3700(4) 0.0340(17) Uani 1 1 d . . . . .
H11 H 0.354481 0.877306 0.346718 0.041 Uiso 1 1 calc R . . . .
B12 B 0.4131(2) 0.9163(8) 0.3541(4) 0.0411(19) Uani 1 1 d . . . . .
H12 H 0.412125 0.987257 0.315838 0.049 Uiso 1 1 calc R . . . .
B13 B 0.4404(2) 0.9134(8) 0.4302(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.458887 0.982830 0.446420 0.050 Uiso 1 1 calc R . . . .
B14 B 0.42037(18) 0.8427(7) 0.4855(4) 0.0305(16) Uani 1 1 d . . . . .
H14 H 0.423150 0.870343 0.538633 0.037 Uiso 1 1 calc R . . . .
B15 B 0.38706(18) 0.6972(7) 0.3850(4) 0.0312(16) Uani 1 1 d . . . . .
H15 H 0.369030 0.626541 0.367363 0.037 Uiso 1 1 calc R . . . .
B16 B 0.4044(2) 0.7723(8) 0.3296(4) 0.0382(19) Uani 1 1 d . . . . .
H16 H 0.397658 0.751259 0.275251 0.046 Uiso 1 1 calc R . . . .
B17 B 0.4430(2) 0.8084(9) 0.3697(4) 0.0416(19) Uani 1 1 d . . . . .
H17 H 0.462959 0.808867 0.343443 0.050 Uiso 1 1 calc R . . . .
B18 B 0.44879(19) 0.7652(8) 0.4523(5) 0.0408(19) Uani 1 1 d . . . . .
H18 H 0.472540 0.739609 0.483102 0.049 Uiso 1 1 calc R . . . .
B19 B 0.41492(17) 0.6927(7) 0.4619(4) 0.0307(16) Uani 1 1 d . . . . .
H19 H 0.416564 0.618832 0.498681 0.037 Uiso 1 1 calc R . . . .
B20 B 0.4276(2) 0.6751(8) 0.3881(4) 0.0375(18) Uani 1 1 d . . . . .
H20 H 0.436914 0.588719 0.374192 0.045 Uiso 1 1 calc R . . . .
S3 S 0.61218(6) 0.8281(3) 0.03177(12) 0.0627(6) Uani 1 1 d . . . . .
S4 S 0.62776(7) 0.6614(3) 0.35187(13) 0.0730(8) Uani 1 1 d . . . . .
C5 C 0.5939(2) 0.7357(10) 0.0719(5) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.60670(15) 0.7141(7) 0.1709(4) 0.0376(16) Uani 1 1 d . . . . .
C7 C 0.63321(16) 0.7807(7) 0.2112(4) 0.0384(16) Uani 1 1 d . . . . .
C8 C 0.6465(3) 0.7524(11) 0.3121(5) 0.074(3) Uani 1 1 d . . . . .
B21 B 0.5742(2) 0.7867(11) 0.1325(6) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.573365 0.884797 0.139370 0.070 Uiso 1 1 calc R . . . .
B22 B 0.5557(3) 0.7154(18) 0.0611(8) 0.092(5) Uani 1 1 d . . . . .
H22 H 0.539576 0.763126 0.019293 0.110 Uiso 1 1 calc R . . . .
B23 B 0.5811(4) 0.6044(17) 0.0481(7) 0.100(6) Uani 1 1 d . . . . .
H23 H 0.584287 0.570910 -0.001062 0.121 Uiso 1 1 calc R . . . .
B24 B 0.6126(2) 0.6140(10) 0.1173(5) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.637652 0.594181 0.115249 0.064 Uiso 1 1 calc R . . . .
B25 B 0.5743(2) 0.6899(12) 0.1988(6) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.571558 0.719965 0.248825 0.073 Uiso 1 1 calc R . . . .
B26 B 0.5434(3) 0.6896(16) 0.1315(8) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.519554 0.720627 0.136769 0.101 Uiso 1 1 calc R . . . .
B27 B 0.5475(4) 0.579(2) 0.0806(8) 0.110(7) Uani 1 1 d . . . . .
H27 H 0.526442 0.530806 0.050950 0.131 Uiso 1 1 calc R . . . .
B28 B 0.5816(4) 0.5103(14) 0.1117(8) 0.089(5) Uani 1 1 d . . . . .
H28 H 0.584347 0.413706 0.102592 0.107 Uiso 1 1 calc R . . . .
B29 B 0.5992(3) 0.5782(10) 0.1880(6) 0.056(2) Uani 1 1 d . . . . .
H29 H 0.614206 0.528064 0.230418 0.067 Uiso 1 1 calc R . . . .
B30 B 0.5585(3) 0.5585(16) 0.1653(8) 0.087(5) Uani 1 1 d . . . . .
H30 H 0.545877 0.497086 0.193119 0.104 Uiso 1 1 calc R . . . .
B31 B 0.6281(3) 0.8759(11) 0.2684(6) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.603288 0.896246 0.271978 0.080 Uiso 1 1 calc R . . . .
B32 B 0.6604(4) 0.8780(17) 0.3355(7) 0.095(5) Uani 1 1 d . . . . .
H32 H 0.657690 0.910235 0.385225 0.114 Uiso 1 1 calc R . . . .
B33 B 0.6852(4) 0.7627(19) 0.3252(7) 0.101(6) Uani 1 1 d . . . . .
H33 H 0.700638 0.708986 0.365304 0.121 Uiso 1 1 calc R . . . .
B34 B 0.6645(2) 0.7025(15) 0.2502(6) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.663685 0.604783 0.241350 0.084 Uiso 1 1 calc R . . . .
B35 B 0.6412(3) 0.9179(11) 0.1958(6) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.626599 0.971388 0.154376 0.083 Uiso 1 1 calc R . . . .
B36 B 0.6604(5) 0.9763(15) 0.2743(8) 0.108(7) Uani 1 1 d . . . . .
H36 H 0.658377 1.072830 0.284684 0.129 Uiso 1 1 calc R . . . .
B37 B 0.6940(5) 0.905(2) 0.3065(8) 0.132(9) Uani 1 1 d . . . . .
H37 H 0.715210 0.949686 0.337836 0.158 Uiso 1 1 calc R . . . .
B38 B 0.6972(3) 0.8013(19) 0.2528(7) 0.105(7) Uani 1 1 d . . . . .
H38 H 0.721005 0.772548 0.246419 0.126 Uiso 1 1 calc R . . . .
B39 B 0.6662(2) 0.8039(14) 0.1851(6) 0.072(4) Uani 1 1 d . . . . .
H39 H 0.669337 0.775285 0.135066 0.087 Uiso 1 1 calc R . . . .
B40 B 0.6824(4) 0.930(2) 0.2216(8) 0.113(7) Uani 1 1 d . . . . .
H40 H 0.695408 0.992756 0.194980 0.136 Uiso 1 1 calc R . . . .
N1 N 0.42904(14) 0.3003(6) 0.5951(3) 0.0475(17) Uani 1 1 d D . . . .
C11 C 0.39489(18) 0.2774(8) 0.5683(4) 0.049(2) Uani 1 1 d D . . . .
H11A H 0.392116 0.193557 0.554443 0.059 Uiso 1 1 calc R . . . .
H11B H 0.387537 0.326681 0.528093 0.059 Uiso 1 1 calc R . . . .
C12 C 0.37463(19) 0.3024(8) 0.6161(4) 0.0497(19) Uani 1 1 d D . . . .
H12A H 0.384515 0.267953 0.659916 0.060 Uiso 1 1 calc R . . . .
H12B H 0.373046 0.388963 0.621684 0.060 Uiso 1 1 calc R . . . .
C13 C 0.3427(2) 0.2525(10) 0.5924(5) 0.064(3) Uani 1 1 d D . . . .
H13A H 0.334496 0.276534 0.545565 0.077 Uiso 1 1 calc R . . . .
H13B H 0.344233 0.165128 0.593397 0.077 Uiso 1 1 calc R . . . .
C14 C 0.3199(2) 0.2886(11) 0.6311(6) 0.072(3) Uani 1 1 d D . . . .
H14A H 0.327545 0.263840 0.677459 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.299426 0.251538 0.612646 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.317588 0.374824 0.629189 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.4314(2) 0.4308(7) 0.6114(5) 0.051(2) Uani 1 1 d D . . . .
H15A H 0.417107 0.473782 0.574820 0.061 Uiso 1 1 calc R . . . .
H15B H 0.423396 0.443447 0.652142 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4626(2) 0.4838(9) 0.6216(6) 0.066(3) Uani 1 1 d D . . . .
H16A H 0.469960 0.480197 0.579712 0.079 Uiso 1 1 calc R . . . .
H16B H 0.477596 0.438256 0.655790 0.079 Uiso 1 1 calc R . . . .
C17 C 0.4621(2) 0.6115(9) 0.6438(6) 0.069(3) Uani 1 1 d D . . . .
H17A H 0.446185 0.654982 0.610340 0.083 Uiso 1 1 calc R . . . .
H17B H 0.455061 0.613556 0.686239 0.083 Uiso 1 1 calc R . . . .
C18 C 0.4911(3) 0.6709(12) 0.6528(9) 0.094(4) Uani 1 1 d D . . . .
H18A H 0.507547 0.624425 0.682280 0.142 Uiso 1 1 calc GR . . . .
H18B H 0.489337 0.748448 0.672841 0.142 Uiso 1 1 calc GR . . . .
H18C H 0.496587 0.681214 0.609712 0.142 Uiso 1 1 calc GR . . . .
C19 C 0.4459(2) 0.2782(8) 0.5394(4) 0.057(2) Uani 1 1 d D . . . .
H19A H 0.468681 0.292866 0.557304 0.068 Uiso 1 1 calc R . . . .
H19B H 0.443488 0.193261 0.527806 0.068 Uiso 1 1 calc R . . . .
C20 C 0.4361(2) 0.3464(8) 0.4772(5) 0.062(2) Uani 1 1 d D . . . .
H20A H 0.416081 0.313409 0.450622 0.074 Uiso 1 1 calc R . . . .
H20B H 0.432114 0.429424 0.488100 0.074 Uiso 1 1 calc R . . . .
C21 C 0.4599(3) 0.3441(12) 0.4377(6) 0.087(4) Uani 1 1 d D . . . .
H21A H 0.451369 0.389646 0.396552 0.104 Uiso 1 1 calc R . . . .
H21B H 0.478535 0.387814 0.462763 0.104 Uiso 1 1 calc R . . . .
C22 C 0.4707(3) 0.2350(13) 0.4185(7) 0.092(4) Uani 1 1 d D . . . .
H22A H 0.480909 0.190285 0.458230 0.138 Uiso 1 1 calc GR . . . .
H22B H 0.485994 0.249121 0.390918 0.138 Uiso 1 1 calc GR . . . .
H22C H 0.452772 0.189691 0.393010 0.138 Uiso 1 1 calc GR . . . .
C23 C 0.4423(2) 0.2291(8) 0.6530(4) 0.055(2) Uani 1 1 d D . . . .
H23A H 0.435796 0.263557 0.691928 0.066 Uiso 1 1 calc R . . . .
H23B H 0.465677 0.234173 0.661644 0.066 Uiso 1 1 calc R . . . .
C24 C 0.4330(2) 0.1009(8) 0.6477(5) 0.074(3) Uani 1 1 d D . . . .
H24A H 0.409858 0.094733 0.643303 0.088 Uiso 1 1 calc R . . . .
H24B H 0.437945 0.067292 0.606954 0.088 Uiso 1 1 calc R . . . .
C25 C 0.4493(3) 0.0304(9) 0.7057(5) 0.068(3) Uani 1 1 d D . . . .
H25A H 0.472141 0.026901 0.706610 0.082 Uiso 1 1 calc R . . . .
H25B H 0.446692 0.069535 0.747029 0.082 Uiso 1 1 calc R . . . .
C26 C 0.4364(3) -0.0909(10) 0.7031(6) 0.091(4) Uani 1 1 d D . . . .
H26A H 0.413502 -0.087532 0.698765 0.136 Uiso 1 1 calc GR . . . .
H26B H 0.446273 -0.132992 0.744069 0.136 Uiso 1 1 calc GR . . . .
H26C H 0.441049 -0.132730 0.664807 0.136 Uiso 1 1 calc GR . . . .
N2 N 0.31211(14) 0.7141(6) 0.8136(3) 0.0382(14) Uani 1 1 d . . . . .
C27 C 0.30758(19) 0.8117(8) 0.7632(4) 0.0474(19) Uani 1 1 d . . . . .
H27A H 0.307799 0.777002 0.719288 0.057 Uiso 1 1 calc R . . . .
H27B H 0.286414 0.846978 0.760052 0.057 Uiso 1 1 calc R . . . .
C28 C 0.3313(2) 0.9066(7) 0.7770(4) 0.0462(18) Uani 1 1 d D . . . .
H28A H 0.351674 0.877519 0.769490 0.055 Uiso 1 1 calc R . . . .
H28B H 0.334532 0.931640 0.824029 0.055 Uiso 1 1 calc R . . . .
C29 C 0.3198(2) 1.0106(7) 0.7315(4) 0.051(2) Uani 1 1 d D . . . .
H29A H 0.337833 1.064439 0.731705 0.061 Uiso 1 1 calc R . . . .
H29B H 0.312073 0.981357 0.685511 0.061 Uiso 1 1 calc R . . . .
C30 C 0.2944(2) 1.0769(11) 0.7516(6) 0.074(3) Uani 1 1 d D . . . .
H30A H 0.276559 1.023988 0.751645 0.111 Uiso 1 1 calc GR . . . .
H30B H 0.287493 1.141722 0.720145 0.111 Uiso 1 1 calc GR . . . .
H30C H 0.302273 1.109293 0.796287 0.111 Uiso 1 1 calc GR . . . .
C31 C 0.3074(2) 0.7551(8) 0.8784(4) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.309532 0.686273 0.908760 0.058 Uiso 1 1 calc R . . . .
H31B H 0.324629 0.811134 0.897417 0.058 Uiso 1 1 calc R . . . .
C32 C 0.2769(2) 0.8131(9) 0.8771(4) 0.057(2) Uani 1 1 d D . . . .
H32A H 0.259655 0.765299 0.849860 0.068 Uiso 1 1 calc R . . . .
H32B H 0.276662 0.891747 0.855932 0.068 Uiso 1 1 calc R . . . .
C33 C 0.2712(3) 0.8276(9) 0.9466(5) 0.078(3) Uani 1 1 d D . . . .
H33A H 0.290793 0.855485 0.977399 0.094 Uiso 1 1 calc R . . . .
H33B H 0.254398 0.886895 0.946142 0.094 Uiso 1 1 calc R . . . .
C34 C 0.2618(3) 0.7141(11) 0.9688(6) 0.086(4) Uani 1 1 d D . . . .
H34A H 0.248433 0.672444 0.931042 0.129 Uiso 1 1 calc GR . . . .
H34B H 0.249891 0.726658 1.003277 0.129 Uiso 1 1 calc GR . . . .
H34C H 0.280652 0.666671 0.986908 0.129 Uiso 1 1 calc GR . . . .
C35 C 0.28888(19) 0.6201(8) 0.7847(4) 0.051(2) Uani 1 1 d . . . . .
H35A H 0.267523 0.655819 0.772844 0.061 Uiso 1 1 calc R . . . .
H35B H 0.294002 0.591157 0.743134 0.061 Uiso 1 1 calc R . . . .
C36 C 0.2879(2) 0.5185(9) 0.8284(5) 0.066(3) Uani 1 1 d D . . . .
H36A H 0.281538 0.546217 0.868944 0.079 Uiso 0.73(3) 1 calc R . P A 1
H36B H 0.309464 0.484766 0.842271 0.079 Uiso 0.73(3) 1 calc R . P A 1
H36C H 0.276747 0.536826 0.864023 0.079 Uiso 0.27(3) 1 calc R . P A 2
H36D H 0.309294 0.487239 0.848156 0.079 Uiso 0.27(3) 1 calc R . P A 2
C37A C 0.2653(6) 0.422(2) 0.7959(11) 0.072(6) Uani 0.73(3) 1 d D . P A 1
H37A H 0.263995 0.359068 0.828605 0.087 Uiso 0.73(3) 1 calc R . P A 1
H37B H 0.243859 0.454927 0.779050 0.087 Uiso 0.73(3) 1 calc R . P A 1
C38A C 0.2774(8) 0.3736(18) 0.7413(12) 0.139(12) Uani 0.73(3) 1 d D . P A 1
H38A H 0.285469 0.437951 0.717984 0.208 Uiso 0.73(3) 1 calc GR . P A 1
H38B H 0.260381 0.332293 0.710299 0.208 Uiso 0.73(3) 1 calc GR . P A 1
H38C H 0.294578 0.317881 0.758823 0.208 Uiso 0.73(3) 1 calc GR . P A 1
C37B C 0.269(2) 0.436(6) 0.7759(17) 0.072(6) Uani 0.27(3) 1 d D . P A 2
H37C H 0.252129 0.481582 0.745871 0.087 Uiso 0.27(3) 1 calc R . P A 2
H37D H 0.283047 0.402641 0.748957 0.087 Uiso 0.27(3) 1 calc R . P A 2
C38B C 0.2546(9) 0.340(3) 0.8056(18) 0.056(11) Uani 0.27(3) 1 d D . P A 2
H38D H 0.270341 0.306015 0.842731 0.084 Uiso 0.27(3) 1 calc GR . P A 2
H38E H 0.247297 0.278509 0.772160 0.084 Uiso 0.27(3) 1 calc GR . P A 2
H38F H 0.236670 0.370081 0.822052 0.084 Uiso 0.27(3) 1 calc GR . P A 2
C39 C 0.34534(17) 0.6688(8) 0.8271(4) 0.049(2) Uani 1 1 d . . . . .
H39A H 0.359775 0.735414 0.843686 0.059 Uiso 1 1 calc R . . . .
H39B H 0.347939 0.609613 0.863205 0.059 Uiso 1 1 calc R . . . .
C40 C 0.3553(2) 0.6159(9) 0.7719(5) 0.062(3) Uani 1 1 d D . . . .
H40A H 0.349040 0.664799 0.731225 0.075 Uiso 0.601(15) 1 calc R . P B 1
H40B H 0.346497 0.535304 0.762590 0.075 Uiso 0.601(15) 1 calc R . P B 1
H40C H 0.349941 0.674198 0.735257 0.075 Uiso 0.399(15) 1 calc R . P B 2
H40D H 0.340920 0.547866 0.758209 0.075 Uiso 0.399(15) 1 calc R . P B 2
C41A C 0.3911(2) 0.6134(14) 0.7977(6) 0.046(3) Uani 0.601(15) 1 d D . P B 1
H41A H 0.399673 0.694817 0.803928 0.056 Uiso 0.601(15) 1 calc R . P B 1
H41B H 0.396834 0.571281 0.840752 0.056 Uiso 0.601(15) 1 calc R . P B 1
C42A C 0.4038(4) 0.5514(16) 0.7474(7) 0.062(5) Uani 0.601(15) 1 d D . P B 1
H42A H 0.393270 0.474543 0.738082 0.093 Uiso 0.601(15) 1 calc GR . P B 1
H42B H 0.426551 0.539518 0.763697 0.093 Uiso 0.601(15) 1 calc GR . P B 1
H42C H 0.399907 0.598549 0.706478 0.093 Uiso 0.601(15) 1 calc GR . P B 1
C41B C 0.3882(3) 0.5711(17) 0.7708(12) 0.046(3) Uani 0.399(15) 1 d D . P B 2
H41C H 0.397525 0.527723 0.812266 0.056 Uiso 0.399(15) 1 calc R . P B 2
H41D H 0.387500 0.517955 0.732419 0.056 Uiso 0.399(15) 1 calc R . P B 2
C42B C 0.4062(5) 0.6767(18) 0.7652(12) 0.058(7) Uani 0.399(15) 1 d D . P B 2
H42D H 0.402010 0.701793 0.718545 0.087 Uiso 0.399(15) 1 calc GR . P B 2
H42E H 0.428843 0.660036 0.780949 0.087 Uiso 0.399(15) 1 calc GR . P B 2
H42F H 0.400061 0.739898 0.792170 0.087 Uiso 0.399(15) 1 calc GR . P B 2
N3 N 0.68181(15) 0.3100(6) 0.4335(3) 0.0549(18) Uani 1 1 d D . . . .
C43 C 0.6824(2) 0.1902(10) 0.4617(5) 0.064(2) Uani 1 1 d D . . . .
H43A H 0.666565 0.186135 0.489320 0.077 Uiso 1 1 calc R . . . .
H43B H 0.675968 0.133232 0.424699 0.077 Uiso 1 1 calc R . . . .
C44 C 0.7127(2) 0.1536(13) 0.5018(8) 0.102(5) Uani 1 1 d D . . . .
H44A H 0.719536 0.209277 0.539273 0.122 Uiso 1 1 calc R . . . .
H44B H 0.728795 0.154604 0.474539 0.122 Uiso 1 1 calc R . . . .
C45 C 0.7100(3) 0.0273(14) 0.5289(8) 0.098(5) Uani 1 1 d . . . . .
H45A H 0.690809 0.021676 0.547103 0.117 Uiso 1 1 calc R . . . .
H45B H 0.708046 -0.030749 0.492351 0.117 Uiso 1 1 calc R . . . .
C46 C 0.7373(4) 0.0007(17) 0.5799(9) 0.123(6) Uani 1 1 d . . . . .
H46A H 0.751906 -0.047809 0.561348 0.185 Uiso 1 1 calc GR . . . .
H46B H 0.730875 -0.042765 0.615751 0.185 Uiso 1 1 calc GR . . . .
H46C H 0.747780 0.074397 0.597525 0.185 Uiso 1 1 calc GR . . . .
C47 C 0.6483(2) 0.3503(12) 0.4071(5) 0.081(3) Uani 1 1 d D . . . .
H47A H 0.636797 0.343541 0.443238 0.097 Uiso 1 1 calc R . . . .
H47B H 0.648668 0.435037 0.395243 0.097 Uiso 1 1 calc R . . . .
C48 C 0.6312(2) 0.2873(11) 0.3507(6) 0.099(5) Uani 1 1 d D . . . .
H48A H 0.628731 0.205602 0.366122 0.119 Uiso 0.45(3) 1 calc R . P C 1
H48B H 0.645268 0.282091 0.319270 0.119 Uiso 0.45(3) 1 calc R . P C 1
H48C H 0.632040 0.201175 0.359646 0.119 Uiso 0.55(3) 1 calc R . P C 2
H48D H 0.640140 0.302737 0.311536 0.119 Uiso 0.55(3) 1 calc R . P C 2
C49A C 0.5992(5) 0.323(2) 0.3101(14) 0.085(5) Uiso 0.45(3) 1 d D . P C 1
H49A H 0.583450 0.313138 0.337733 0.102 Uiso 0.45(3) 1 calc R . P C 1
H49B H 0.599869 0.408427 0.299440 0.102 Uiso 0.45(3) 1 calc R . P C 1
C50A C 0.5883(8) 0.258(3) 0.2483(14) 0.110(7) Uiso 0.45(3) 1 d D . P C 1
H50A H 0.602868 0.271863 0.219122 0.166 Uiso 0.45(3) 1 calc R . P C 1
H50B H 0.567087 0.285636 0.226259 0.166 Uiso 0.45(3) 1 calc R . P C 1
H50C H 0.587569 0.173675 0.258043 0.166 Uiso 0.45(3) 1 calc R . P C 1
C49B C 0.5967(3) 0.332(2) 0.3382(13) 0.085(5) Uiso 0.55(3) 1 d D . P C 2
H49C H 0.587248 0.308928 0.375739 0.102 Uiso 0.55(3) 1 calc R . P C 2
H49D H 0.596395 0.419636 0.335326 0.102 Uiso 0.55(3) 1 calc R . P C 2
C50B C 0.5781(6) 0.282(3) 0.2765(14) 0.110(7) Uiso 0.55(3) 1 d D . P C 2
H50D H 0.587148 0.307394 0.239245 0.166 Uiso 0.55(3) 1 calc R . P C 2
H50E H 0.556218 0.310424 0.269204 0.166 Uiso 0.55(3) 1 calc R . P C 2
H50F H 0.578455 0.195936 0.279418 0.166 Uiso 0.55(3) 1 calc R . P C 2
C51 C 0.6995(2) 0.3113(10) 0.3811(6) 0.069(3) Uani 1 1 d D . . . .
H51A H 0.721510 0.288101 0.401487 0.083 Uiso 1 1 calc R . . . .
H51B H 0.690496 0.248758 0.348738 0.083 Uiso 1 1 calc R . . . .
C52 C 0.7006(3) 0.4183(12) 0.3443(7) 0.097(4) Uani 1 1 d D . . . .
H52A H 0.714135 0.476660 0.373396 0.116 Uiso 1 1 calc R . . . .
H52B H 0.679089 0.451860 0.330708 0.116 Uiso 1 1 calc R . . . .
C53 C 0.7137(4) 0.3971(18) 0.2827(9) 0.122(5) Uani 1 1 d . U . . .
H53A H 0.718695 0.474935 0.265590 0.146 Uiso 1 1 calc R . . . .
H53B H 0.733940 0.353498 0.296537 0.146 Uiso 1 1 calc R . . . .
C54 C 0.6936(8) 0.332(2) 0.2276(9) 0.184(12) Uani 1 1 d . U . . .
H54A H 0.685350 0.260919 0.244883 0.276 Uiso 1 1 calc GR . . . .
H54B H 0.705972 0.309581 0.195393 0.276 Uiso 1 1 calc GR . . . .
H54C H 0.675878 0.382536 0.205850 0.276 Uiso 1 1 calc GR . . . .
C55 C 0.6995(3) 0.4015(12) 0.4819(7) 0.091(4) Uani 1 1 d D . . . .
H55A H 0.720640 0.370329 0.503184 0.110 Uiso 0.40(2) 1 calc R . P D 1
H55B H 0.702467 0.473901 0.457038 0.110 Uiso 0.40(2) 1 calc R . P D 1
H55C H 0.722326 0.382729 0.491563 0.110 Uiso 0.60(2) 1 calc R . P D 2
H55D H 0.696587 0.480031 0.460136 0.110 Uiso 0.60(2) 1 calc R . P D 2
C56A C 0.6827(11) 0.432(6) 0.533(2) 0.130(13) Uani 0.40(2) 1 d D . P D 1
H56A H 0.675473 0.358012 0.550731 0.156 Uiso 0.40(2) 1 calc R . P D 1
H56B H 0.663802 0.478972 0.512771 0.156 Uiso 0.40(2) 1 calc R . P D 1
C57A C 0.7033(7) 0.501(3) 0.5891(16) 0.088(5) Uiso 0.40(2) 1 d D . P D 1
H57A H 0.709638 0.576509 0.571803 0.106 Uiso 0.40(2) 1 calc R . P D 1
H57B H 0.691131 0.519122 0.623020 0.106 Uiso 0.40(2) 1 calc R . P D 1
C58A C 0.7314(9) 0.434(3) 0.620(2) 0.098(12) Uiso 0.40(2) 1 d D . P D 1
H58A H 0.725355 0.364668 0.642518 0.147 Uiso 0.40(2) 1 calc R . P D 1
H58B H 0.745779 0.483779 0.651676 0.147 Uiso 0.40(2) 1 calc R . P D 1
H58C H 0.742151 0.407459 0.585101 0.147 Uiso 0.40(2) 1 calc R . P D 1
C56B C 0.6896(6) 0.409(3) 0.5435(11) 0.130(13) Uani 0.60(2) 1 d D . P D 2
H56C H 0.683466 0.328861 0.556024 0.156 Uiso 0.60(2) 1 calc R . P D 2
H56D H 0.670785 0.460477 0.537881 0.156 Uiso 0.60(2) 1 calc R . P D 2
C57B C 0.7160(6) 0.457(2) 0.5991(11) 0.088(5) Uiso 0.60(2) 1 d D . P D 2
H57C H 0.706816 0.475285 0.637741 0.106 Uiso 0.60(2) 1 calc R . P D 2
H57D H 0.731787 0.393669 0.612994 0.106 Uiso 0.60(2) 1 calc R . P D 2
C58B C 0.7330(6) 0.563(2) 0.5850(14) 0.106(8) Uiso 0.60(2) 1 d D . P D 2
H58D H 0.753036 0.539329 0.574616 0.159 Uiso 0.60(2) 1 calc R . P D 2
H58E H 0.737171 0.614767 0.624047 0.159 Uiso 0.60(2) 1 calc R . P D 2
H58F H 0.720022 0.605018 0.546998 0.159 Uiso 0.60(2) 1 calc R . P D 2
N4A N 0.56256(18) 0.8204(7) 0.4644(4) 0.0578(19) Uiso 0.5 1 d D . P E 1
C59A C 0.5478(5) 0.809(2) 0.5224(9) 0.078(7) Uiso 0.53(3) 1 d D . P E 1
H59A H 0.524688 0.820548 0.506827 0.093 Uiso 0.53(3) 1 calc R . P E 1
H59B H 0.551150 0.726808 0.539535 0.093 Uiso 0.53(3) 1 calc R . P E 1
C60A C 0.5596(8) 0.891(3) 0.5775(15) 0.146(15) Uiso 0.53(3) 1 d D . P E 1
H60A H 0.557772 0.972330 0.559715 0.175 Uiso 0.53(3) 1 calc R . P E 1
H60B H 0.582358 0.874550 0.595425 0.175 Uiso 0.53(3) 1 calc R . P E 1
C61A C 0.5426(9) 0.884(4) 0.6347(16) 0.123(14) Uiso 0.53(3) 1 d D . P E 1
H61A H 0.535753 0.802943 0.641628 0.148 Uiso 0.53(3) 1 calc R . P E 1
H61B H 0.556044 0.914865 0.676640 0.148 Uiso 0.53(3) 1 calc R . P E 1
C62A C 0.5151(8) 0.964(3) 0.6087(18) 0.094(9) Uiso 0.53(3) 1 d D . P E 1
H62A H 0.522833 1.043116 0.601385 0.142 Uiso 0.53(3) 1 calc R . P E 1
H62B H 0.501789 0.968203 0.641057 0.142 Uiso 0.53(3) 1 calc R . P E 1
H62C H 0.502776 0.932370 0.566559 0.142 Uiso 0.53(3) 1 calc R . P E 1
C63A C 0.5460(5) 0.9092(17) 0.4154(9) 0.078(6) Uiso 0.59(2) 1 d D . P E 1
H63A H 0.523495 0.885555 0.400837 0.093 Uiso 0.59(2) 1 calc R . P E 1
H63B H 0.546533 0.986468 0.438145 0.093 Uiso 0.59(2) 1 calc R . P E 1
C64A C 0.5588(5) 0.925(2) 0.3561(10) 0.094(7) Uiso 0.59(2) 1 d D . P E 1
H64A H 0.565308 0.847052 0.341838 0.112 Uiso 0.59(2) 1 calc R . P E 1
H64B H 0.577945 0.975439 0.367594 0.112 Uiso 0.59(2) 1 calc R . P E 1
C65A C 0.5354(6) 0.981(2) 0.2994(11) 0.093(7) Uiso 0.59(2) 1 d D . P E 1
H65A H 0.546112 0.998030 0.262861 0.111 Uiso 0.59(2) 1 calc R . P E 1
H65B H 0.518208 0.923531 0.282414 0.111 Uiso 0.59(2) 1 calc R . P E 1
C66A C 0.5225(9) 1.085(3) 0.318(2) 0.142(13) Uiso 0.59(2) 1 d D . P E 1
H66A H 0.511351 1.067415 0.353203 0.213 Uiso 0.59(2) 1 calc R . P E 1
H66B H 0.507564 1.117740 0.279368 0.213 Uiso 0.59(2) 1 calc R . P E 1
H66C H 0.539421 1.141800 0.334237 0.213 Uiso 0.59(2) 1 calc R . P E 1
C67A C 0.5964(4) 0.853(2) 0.4822(11) 0.076(7) Uiso 0.53(2) 1 d D . P E 1
H67A H 0.604403 0.845358 0.441133 0.091 Uiso 0.53(2) 1 calc R . P E 1
H67B H 0.597364 0.938031 0.493719 0.091 Uiso 0.53(2) 1 calc R . P E 1
C68A C 0.6179(7) 0.796(4) 0.5321(18) 0.131(8) Uiso 0.53(2) 1 d D . P E 1
H68A H 0.616632 0.844811 0.571211 0.157 Uiso 0.53(2) 1 calc R . P E 1
H68B H 0.606314 0.722801 0.537353 0.157 Uiso 0.53(2) 1 calc R . P E 1
C69A C 0.6488(8) 0.758(4) 0.549(2) 0.160(12) Uiso 0.53(2) 1 d D . P E 1
H69A H 0.659621 0.779511 0.513703 0.192 Uiso 0.53(2) 1 calc R . P E 1
H69B H 0.648934 0.670204 0.552570 0.192 Uiso 0.53(2) 1 calc R . P E 1
C70A C 0.6662(8) 0.805(3) 0.6106(17) 0.126(12) Uiso 0.53(2) 1 d D . P E 1
H70A H 0.666225 0.891201 0.607979 0.189 Uiso 0.53(2) 1 calc R . P E 1
H70B H 0.688004 0.775501 0.619313 0.189 Uiso 0.53(2) 1 calc R . P E 1
H70C H 0.656335 0.779921 0.646656 0.189 Uiso 0.53(2) 1 calc R . P E 1
C71A C 0.5601(4) 0.7061(13) 0.4298(8) 0.063(3) Uiso 0.624(14) 1 d D . P E 1
H71A H 0.575831 0.706030 0.401770 0.076 Uiso 0.624(14) 1 calc R . P E 1
H71B H 0.566630 0.643969 0.463982 0.076 Uiso 0.624(14) 1 calc R . P E 1
C72A C 0.5301(5) 0.6709(19) 0.3883(12) 0.093(6) Uiso 0.624(14) 1 d D . P E 1
H72A H 0.527933 0.709797 0.344558 0.111 Uiso 0.624(14) 1 calc R . P E 1
H72B H 0.513167 0.703007 0.408425 0.111 Uiso 0.624(14) 1 calc R . P E 1
C73A C 0.5239(9) 0.544(2) 0.3763(19) 0.153(14) Uiso 0.624(14) 1 d D . P E 1
H73A H 0.544633 0.505847 0.378788 0.184 Uiso 0.624(14) 1 calc R . P E 1
H73B H 0.515861 0.513732 0.414373 0.184 Uiso 0.624(14) 1 calc R . P E 1
C74A C 0.5030(8) 0.501(3) 0.3172(16) 0.135(9) Uiso 0.624(14) 1 d D . P E 1
H74A H 0.486288 0.559372 0.301284 0.203 Uiso 0.624(14) 1 calc R . P E 1
H74B H 0.493392 0.426508 0.326975 0.203 Uiso 0.624(14) 1 calc R . P E 1
H74C H 0.514878 0.487463 0.282798 0.203 Uiso 0.624(14) 1 calc R . P E 1
N4B N 0.56256(18) 0.8204(7) 0.4644(4) 0.0578(19) Uiso 0.5 1 d D . P E 2
C59B C 0.5495(7) 0.890(2) 0.5148(12) 0.098(10) Uiso 0.47(3) 1 d D . P E 2
H59C H 0.564523 0.954544 0.532838 0.118 Uiso 0.47(3) 1 calc R . P E 2
H59D H 0.529284 0.927366 0.492120 0.118 Uiso 0.47(3) 1 calc R . P E 2
C60B C 0.5441(8) 0.817(2) 0.5706(13) 0.099(11) Uiso 0.47(3) 1 d D . P E 2
H60C H 0.563501 0.772422 0.591681 0.119 Uiso 0.47(3) 1 calc R . P E 2
H60D H 0.526711 0.759571 0.555061 0.119 Uiso 0.47(3) 1 calc R . P E 2
C61B C 0.5354(7) 0.906(3) 0.6191(14) 0.075(8) Uiso 0.47(3) 1 d D . P E 2
H61C H 0.532583 0.864561 0.659728 0.091 Uiso 0.47(3) 1 calc R . P E 2
H61D H 0.552473 0.964764 0.632127 0.091 Uiso 0.47(3) 1 calc R . P E 2
C62B C 0.5060(8) 0.964(3) 0.587(2) 0.097(11) Uiso 0.47(3) 1 d D . P E 2
H62D H 0.508901 1.003881 0.546267 0.145 Uiso 0.47(3) 1 calc R . P E 2
H62E H 0.500400 1.022871 0.617049 0.145 Uiso 0.47(3) 1 calc R . P E 2
H62F H 0.489100 0.905525 0.575077 0.145 Uiso 0.47(3) 1 calc R . P E 2
C63B C 0.5685(5) 0.910(2) 0.4160(11) 0.070(8) Uiso 0.41(2) 1 d D . P E 2
H63C H 0.585820 0.962276 0.438867 0.083 Uiso 0.41(2) 1 calc R . P E 2
H63D H 0.575929 0.868251 0.380150 0.083 Uiso 0.41(2) 1 calc R . P E 2
C64B C 0.5410(5) 0.984(2) 0.3854(12) 0.065(7) Uiso 0.41(2) 1 d D . P E 2
H64C H 0.535699 1.036864 0.419477 0.078 Uiso 0.41(2) 1 calc R . P E 2
H64D H 0.522428 0.932440 0.368274 0.078 Uiso 0.41(2) 1 calc R . P E 2
C65B C 0.5479(8) 1.055(3) 0.3303(16) 0.095(10) Uiso 0.41(2) 1 d D . P E 2
H65C H 0.568432 1.095706 0.346407 0.114 Uiso 0.41(2) 1 calc R . P E 2
H65D H 0.550310 1.000975 0.294024 0.114 Uiso 0.41(2) 1 calc R . P E 2
C66B C 0.5251(16) 1.139(6) 0.304(4) 0.20(3) Uiso 0.41(2) 1 d D . P E 2
H66D H 0.504604 1.100278 0.288464 0.301 Uiso 0.41(2) 1 calc R . P E 2
H66E H 0.531076 1.180476 0.267289 0.301 Uiso 0.41(2) 1 calc R . P E 2
H66F H 0.523459 1.196534 0.339095 0.301 Uiso 0.41(2) 1 calc R . P E 2
C67B C 0.5932(4) 0.7619(19) 0.4901(10) 0.065(7) Uiso 0.47(2) 1 d D . P E 2
H67C H 0.589576 0.684406 0.509341 0.078 Uiso 0.47(2) 1 calc R . P E 2
H67D H 0.603615 0.747293 0.452798 0.078 Uiso 0.47(2) 1 calc R . P E 2
C68B C 0.6138(7) 0.831(4) 0.540(2) 0.131(8) Uiso 0.47(2) 1 d D . P E 2
H68C H 0.606976 0.913379 0.529115 0.157 Uiso 0.47(2) 1 calc R . P E 2
H68D H 0.607381 0.811443 0.581442 0.157 Uiso 0.47(2) 1 calc R . P E 2
C69B C 0.6465(7) 0.837(3) 0.5578(19) 0.112(12) Uiso 0.47(2) 1 d D . P E 2
H69C H 0.653598 0.832858 0.606845 0.135 Uiso 0.47(2) 1 calc R . P E 2
H69D H 0.653722 0.913378 0.542951 0.135 Uiso 0.47(2) 1 calc R . P E 2
C70B C 0.6601(11) 0.741(4) 0.528(3) 0.160(12) Uiso 0.47(2) 1 d D . P E 2
H70D H 0.650532 0.666088 0.537450 0.240 Uiso 0.47(2) 1 calc R . P E 2
H70E H 0.682965 0.738070 0.546407 0.240 Uiso 0.47(2) 1 calc R . P E 2
H70F H 0.656018 0.752592 0.479751 0.240 Uiso 0.47(2) 1 calc R . P E 2
C71B C 0.5392(5) 0.728(2) 0.4402(12) 0.063(3) Uiso 0.376(14) 1 d D . P E 2
H71C H 0.518404 0.765549 0.422849 0.076 Uiso 0.376(14) 1 calc R . P E 2
H71D H 0.537353 0.676872 0.478021 0.076 Uiso 0.376(14) 1 calc R . P E 2
C72B C 0.5472(9) 0.654(3) 0.3876(17) 0.093(6) Uiso 0.376(14) 1 d D . P E 2
H72C H 0.547386 0.709868 0.350785 0.111 Uiso 0.376(14) 1 calc R . P E 2
H72D H 0.569564 0.631607 0.405294 0.111 Uiso 0.376(14) 1 calc R . P E 2
C73B C 0.5326(8) 0.548(2) 0.3549(17) 0.078(9) Uiso 0.376(14) 1 d D . P E 2
H73C H 0.527083 0.495644 0.388913 0.094 Uiso 0.376(14) 1 calc R . P E 2
H73D H 0.548481 0.506084 0.335633 0.094 Uiso 0.376(14) 1 calc R . P E 2
C74B C 0.5042(11) 0.567(5) 0.302(2) 0.135(9) Uiso 0.376(14) 1 d D . P E 2
H74D H 0.488991 0.614536 0.319340 0.203 Uiso 0.376(14) 1 calc R . P E 2
H74E H 0.494717 0.490311 0.286862 0.203 Uiso 0.376(14) 1 calc R . P E 2
H74F H 0.509941 0.608309 0.264817 0.203 Uiso 0.376(14) 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.660(7) . ?
S2 C4 1.636(8) . ?
C1 C2 2.030(9) . ?
C1 B1 1.761(10) . ?
C1 B2 1.629(10) . ?
C1 B3 1.628(10) . ?
C1 B4 1.735(10) . ?
C2 C3 1.459(8) . ?
C2 B1 1.676(9) . ?
C2 B4 1.682(9) . ?
C2 B5 1.652(9) . ?
C2 B9 1.654(9) . ?
C3 C4 2.062(10) . ?
C3 B11 1.679(10) . ?
C3 B14 1.681(9) . ?
C3 B15 1.632(9) . ?
C3 B19 1.642(10) . ?
C4 B11 1.770(10) . ?
C4 B12 1.646(11) . ?
C4 B13 1.627(11) . ?
C4 B14 1.755(11) . ?
B1 H1 1.1200 . ?
B1 B2 1.751(11) . ?
B1 B5 1.780(11) . ?
B1 B6 1.767(10) . ?
B2 H2 1.1200 . ?
B2 B3 1.762(12) . ?
B2 B6 1.726(12) . ?
B2 B7 1.762(11) . ?
B3 H3 1.1200 . ?
B3 B4 1.746(11) . ?
B3 B7 1.740(12) . ?
B3 B8 1.735(11) . ?
B4 H4 1.1200 . ?
B4 B8 1.756(10) . ?
B4 B9 1.773(10) . ?
B5 H5 1.1200 . ?
B5 B6 1.750(11) . ?
B5 B9 1.741(10) . ?
B5 B10 1.754(10) . ?
B6 H6 1.1200 . ?
B6 B7 1.757(12) . ?
B6 B10 1.759(11) . ?
B7 H7 1.1200 . ?
B7 B8 1.738(12) . ?
B7 B10 1.729(12) . ?
B8 H8 1.1200 . ?
B8 B9 1.723(10) . ?
B8 B10 1.737(11) . ?
B9 H9 1.1200 . ?
B9 B10 1.742(10) . ?
B10 H10 1.1200 . ?
B11 H11 1.1200 . ?
B11 B12 1.769(12) . ?
B11 B15 1.743(12) . ?
B11 B16 1.742(11) . ?
B12 H12 1.1200 . ?
B12 B13 1.739(13) . ?
B12 B16 1.721(13) . ?
B12 B17 1.757(13) . ?
B13 H13 1.1200 . ?
B13 B14 1.773(11) . ?
B13 B17 1.746(13) . ?
B13 B18 1.754(13) . ?
B14 H14 1.1200 . ?
B14 B18 1.773(11) . ?
B14 B19 1.767(11) . ?
B15 H15 1.1200 . ?
B15 B16 1.729(11) . ?
B15 B19 1.766(10) . ?
B15 B20 1.763(11) . ?
B16 H16 1.1200 . ?
B16 B17 1.740(12) . ?
B16 B20 1.769(12) . ?
B17 H17 1.1200 . ?
B17 B18 1.737(13) . ?
B17 B20 1.727(12) . ?
B18 H18 1.1200 . ?
B18 B19 1.734(11) . ?
B18 B20 1.758(13) . ?
B19 H19 1.1200 . ?
B19 B20 1.743(11) . ?
B20 H20 1.1200 . ?
S3 C5 1.646(10) . ?
S4 C8 1.641(11) . ?
C5 C6 2.007(12) . ?
C5 B21 1.763(14) . ?
C5 B22 1.637(16) . ?
C5 B23 1.622(19) . ?
C5 B24 1.756(17) . ?
C6 C7 1.466(9) . ?
C6 B21 1.668(12) . ?
C6 B24 1.644(11) . ?
C6 B25 1.657(11) . ?
C6 B29 1.626(13) . ?
C7 C8 2.058(13) . ?
C7 B31 1.650(13) . ?
C7 B34 1.668(14) . ?
C7 B35 1.637(14) . ?
C7 B39 1.660(12) . ?
C8 B31 1.75(2) . ?
C8 B32 1.58(2) . ?
C8 B33 1.644(19) . ?
C8 B34 1.737(18) . ?
B21 H21 1.1200 . ?
B21 B22 1.71(2) . ?
B21 B25 1.752(17) . ?
B21 B26 1.730(17) . ?
B22 H22 1.1200 . ?
B22 B23 1.73(3) . ?
B22 B26 1.68(2) . ?
B22 B27 1.66(3) . ?
B23 H23 1.1200 . ?
B23 B24 1.742(18) . ?
B23 B27 1.76(2) . ?
B23 B28 1.69(2) . ?
B24 H24 1.1200 . ?
B24 B28 1.770(15) . ?
B24 B29 1.736(16) . ?
B25 H25 1.1200 . ?
B25 B26 1.701(17) . ?
B25 B29 1.709(16) . ?
B25 B30 1.715(19) . ?
B26 H26 1.1200 . ?
B26 B27 1.67(3) . ?
B26 B30 1.71(3) . ?
B27 H27 1.1200 . ?
B27 B28 1.66(3) . ?
B27 B30 1.72(2) . ?
B28 H28 1.1200 . ?
B28 B29 1.765(17) . ?
B28 B30 1.74(2) . ?
B29 H29 1.1200 . ?
B29 B30 1.737(15) . ?
B30 H30 1.1200 . ?
B31 H31 1.1200 . ?
B31 B32 1.74(2) . ?
B31 B35 1.784(16) . ?
B31 B36 1.785(19) . ?
B32 H32 1.1200 . ?
B32 B33 1.73(3) . ?
B32 B36 1.68(2) . ?
B32 B37 1.72(3) . ?
B33 H33 1.1200 . ?
B33 B34 1.743(19) . ?
B33 B37 1.72(3) . ?
B33 B38 1.75(2) . ?
B34 H34 1.1200 . ?
B34 B38 1.797(17) . ?
B34 B39 1.780(19) . ?
B35 H35 1.1200 . ?
B35 B36 1.774(18) . ?
B35 B39 1.73(2) . ?
B35 B40 1.75(2) . ?
B36 H36 1.1200 . ?
B36 B37 1.67(3) . ?
B36 B40 1.69(3) . ?
B37 H37 1.1200 . ?
B37 B38 1.64(3) . ?
B37 B40 1.73(2) . ?
B38 H38 1.1200 . ?
B38 B39 1.706(16) . ?
B38 B40 1.67(3) . ?
B39 H39 1.1200 . ?
B39 B40 1.70(2) . ?
B40 H40 1.1200 . ?
N1 C11 1.483(10) . ?
N1 C15 1.512(10) . ?
N1 C19 1.515(11) . ?
N1 C23 1.448(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.490(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.476(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.461(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.450(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.401(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.476(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.452(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.409(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.477(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.477(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N2 C27 1.500(10) . ?
N2 C31 1.472(10) . ?
N2 C35 1.494(10) . ?
N2 C39 1.496(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.468(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.468(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.472(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.453(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.467(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37A 1.521(10) . ?
C36 C37B 1.524(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.454(13) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.455(14) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.436(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41A 1.528(11) . ?
C40 C41B 1.522(12) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.459(11) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.448(13) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
N3 C43 1.473(12) . ?
N3 C47 1.503(11) . ?
N3 C51 1.460(12) . ?
N3 C55 1.520(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.447(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.549(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.43(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.424(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49A 1.507(12) . ?
C48 C49B 1.547(12) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.455(13) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.459(13) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.435(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.53(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.47(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C56A 1.447(14) . ?
C55 C56B 1.435(13) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.516(12) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.454(14) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.532(12) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.464(13) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
N4A C59A 1.486(17) . ?
N4A C63A 1.491(17) . ?
N4A C67A 1.477(17) . ?
N4A C71A 1.470(15) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.47(2) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.53(3) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.49(3) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.47(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A C65A 1.50(2) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.40(3) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67A C68A 1.38(2) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A C69A 1.38(3) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69A C70A 1.42(3) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A C72A 1.45(2) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C72A C73A 1.47(2) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.43(3) . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
N4B C59B 1.514(19) . ?
N4B C63B 1.484(18) . ?
N4B C67B 1.475(17) . ?
N4B C71B 1.461(19) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.48(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.53(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.46(3) . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.48(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B C65B 1.48(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.39(3) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.43(3) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C68B C69B 1.38(3) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C69B C70B 1.44(3) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71B C72B 1.47(2) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C72B C73B 1.45(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.47(3) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 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
S1 C1 C2 121.8(4) . . ?
S1 C1 B1 120.5(5) . . ?
S1 C1 B4 121.3(5) . . ?
B1 C1 C2 51.9(3) . . ?
B2 C1 S1 125.5(5) . . ?
B2 C1 C2 101.6(5) . . ?
B2 C1 B1 62.1(5) . . ?
B2 C1 B3 65.5(5) . . ?
B2 C1 B4 110.7(5) . . ?
B3 C1 S1 126.0(6) . . ?
B3 C1 C2 102.2(5) . . ?
B3 C1 B1 110.7(6) . . ?
B3 C1 B4 62.4(4) . . ?
B4 C1 C2 52.3(3) . . ?
B4 C1 B1 98.4(5) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 B1 117.6(5) . . ?
C3 C2 B4 119.1(5) . . ?
C3 C2 B5 123.7(5) . . ?
C3 C2 B9 124.7(5) . . ?
B1 C2 C1 55.7(4) . . ?
B1 C2 B4 104.0(5) . . ?
B4 C2 C1 54.8(4) . . ?
B5 C2 C1 107.7(5) . . ?
B5 C2 B1 64.7(4) . . ?
B5 C2 B4 113.4(5) . . ?
B5 C2 B9 63.5(4) . . ?
B9 C2 C1 106.8(4) . . ?
B9 C2 B1 113.6(5) . . ?
B9 C2 B4 64.2(4) . . ?
C2 C3 C4 117.7(5) . . ?
C2 C3 B11 118.9(5) . . ?
C2 C3 B14 117.4(5) . . ?
C2 C3 B15 124.6(5) . . ?
C2 C3 B19 123.9(5) . . ?
B11 C3 C4 55.3(4) . . ?
B11 C3 B14 103.6(5) . . ?
B14 C3 C4 54.8(4) . . ?
B15 C3 C4 107.0(5) . . ?
B15 C3 B11 63.5(5) . . ?
B15 C3 B14 114.4(5) . . ?
B15 C3 B19 65.3(4) . . ?
B19 C3 C4 106.9(5) . . ?
B19 C3 B11 113.7(5) . . ?
B19 C3 B14 64.2(4) . . ?
S2 C4 C3 122.4(4) . . ?
S2 C4 B11 120.8(5) . . ?
S2 C4 B12 125.6(6) . . ?
S2 C4 B14 122.1(5) . . ?
B11 C4 C3 51.3(4) . . ?
B12 C4 C3 101.1(5) . . ?
B12 C4 B11 62.3(5) . . ?
B12 C4 B14 110.0(6) . . ?
B13 C4 S2 126.8(6) . . ?
B13 C4 C3 101.5(5) . . ?
B13 C4 B11 109.4(6) . . ?
B13 C4 B12 64.2(5) . . ?
B13 C4 B14 63.1(5) . . ?
B14 C4 C3 51.5(3) . . ?
B14 C4 B11 97.1(5) . . ?
C1 B1 H1 117.7 . . ?
C1 B1 B5 114.7(5) . . ?
C1 B1 B6 104.9(5) . . ?
C2 B1 C1 72.4(4) . . ?
C2 B1 H1 117.9 . . ?
C2 B1 B2 112.3(5) . . ?
C2 B1 B5 57.0(4) . . ?
C2 B1 B6 105.3(5) . . ?
B2 B1 C1 55.3(4) . . ?
B2 B1 H1 122.9 . . ?
B2 B1 B5 108.1(5) . . ?
B2 B1 B6 58.8(5) . . ?
B5 B1 H1 121.1 . . ?
B6 B1 H1 125.9 . . ?
B6 B1 B5 59.1(4) . . ?
C1 B2 B1 62.7(4) . . ?
C1 B2 H2 119.9 . . ?
C1 B2 B3 57.2(4) . . ?
C1 B2 B6 112.9(6) . . ?
C1 B2 B7 107.8(6) . . ?
B1 B2 H2 121.9 . . ?
B1 B2 B3 105.1(6) . . ?
B1 B2 B7 107.4(6) . . ?
B3 B2 H2 124.6 . . ?
B6 B2 B1 61.1(5) . . ?
B6 B2 H2 119.3 . . ?
B6 B2 B3 107.7(6) . . ?
B6 B2 B7 60.5(5) . . ?
B7 B2 H2 122.3 . . ?
B7 B2 B3 59.2(5) . . ?
C1 B3 B2 57.2(4) . . ?
C1 B3 H3 120.0 . . ?
C1 B3 B4 61.8(4) . . ?
C1 B3 B7 108.8(6) . . ?
C1 B3 B8 111.9(6) . . ?
B2 B3 H3 124.5 . . ?
B4 B3 B2 104.2(6) . . ?
B4 B3 H3 122.8 . . ?
B7 B3 B2 60.4(5) . . ?
B7 B3 H3 121.6 . . ?
B7 B3 B4 107.0(6) . . ?
B8 B3 B2 107.5(6) . . ?
B8 B3 H3 120.0 . . ?
B8 B3 B4 60.6(4) . . ?
B8 B3 B7 60.0(5) . . ?
C1 B4 B3 55.8(4) . . ?
C1 B4 H4 116.8 . . ?
C1 B4 B8 106.0(5) . . ?
C1 B4 B9 115.5(5) . . ?
C2 B4 C1 72.9(4) . . ?
C2 B4 B3 113.0(5) . . ?
C2 B4 H4 117.7 . . ?
C2 B4 B8 105.1(5) . . ?
C2 B4 B9 57.1(4) . . ?
B3 B4 H4 122.4 . . ?
B3 B4 B8 59.4(4) . . ?
B3 B4 B9 108.3(5) . . ?
B8 B4 H4 125.9 . . ?
B8 B4 B9 58.4(4) . . ?
B9 B4 H4 121.2 . . ?
C2 B5 B1 58.3(4) . . ?
C2 B5 H5 123.2 . . ?
C2 B5 B6 107.1(6) . . ?
C2 B5 B9 58.3(4) . . ?
C2 B5 B10 106.4(5) . . ?
B1 B5 H5 123.4 . . ?
B6 B5 B1 60.1(4) . . ?
B6 B5 H5 121.3 . . ?
B6 B5 B10 60.3(5) . . ?
B9 B5 B1 104.6(5) . . ?
B9 B5 H5 123.2 . . ?
B9 B5 B6 107.5(6) . . ?
B9 B5 B10 59.8(4) . . ?
B10 B5 B1 106.6(6) . . ?
B10 B5 H5 122.1 . . ?
B1 B6 H6 122.4 . . ?
B2 B6 B1 60.1(4) . . ?
B2 B6 B5 110.7(6) . . ?
B2 B6 H6 120.1 . . ?
B2 B6 B7 60.8(5) . . ?
B2 B6 B10 108.7(6) . . ?
B5 B6 B1 60.8(4) . . ?
B5 B6 H6 120.4 . . ?
B5 B6 B7 108.0(6) . . ?
B5 B6 B10 60.0(4) . . ?
B7 B6 B1 106.9(5) . . ?
B7 B6 H6 122.5 . . ?
B7 B6 B10 58.9(5) . . ?
B10 B6 B1 107.0(5) . . ?
B10 B6 H6 122.4 . . ?
B2 B7 H7 122.0 . . ?
B3 B7 B2 60.4(5) . . ?
B3 B7 B6 107.3(6) . . ?
B3 B7 H7 121.3 . . ?
B6 B7 B2 58.7(5) . . ?
B6 B7 H7 122.6 . . ?
B8 B7 B2 107.4(5) . . ?
B8 B7 B3 59.9(5) . . ?
B8 B7 B6 107.0(6) . . ?
B8 B7 H7 122.3 . . ?
B10 B7 B2 108.4(6) . . ?
B10 B7 B3 109.1(6) . . ?
B10 B7 B6 60.6(5) . . ?
B10 B7 H7 120.7 . . ?
B10 B7 B8 60.1(5) . . ?
B3 B8 B4 60.0(4) . . ?
B3 B8 B7 60.1(5) . . ?
B3 B8 H8 120.3 . . ?
B3 B8 B10 109.0(6) . . ?
B4 B8 H8 122.4 . . ?
B7 B8 B4 106.7(5) . . ?
B7 B8 H8 122.4 . . ?
B9 B8 B3 111.2(5) . . ?
B9 B8 B4 61.3(4) . . ?
B9 B8 B7 109.0(5) . . ?
B9 B8 H8 119.7 . . ?
B9 B8 B10 60.5(4) . . ?
B10 B8 B4 107.7(5) . . ?
B10 B8 B7 59.7(5) . . ?
B10 B8 H8 121.8 . . ?
C2 B9 B4 58.7(4) . . ?
C2 B9 B5 58.2(4) . . ?
C2 B9 B8 107.9(5) . . ?
C2 B9 H9 122.8 . . ?
C2 B9 B10 106.8(5) . . ?
B4 B9 H9 123.4 . . ?
B5 B9 B4 104.9(5) . . ?
B5 B9 H9 122.8 . . ?
B5 B9 B10 60.5(4) . . ?
B8 B9 B4 60.3(4) . . ?
B8 B9 B5 108.3(6) . . ?
B8 B9 H9 120.8 . . ?
B8 B9 B10 60.2(4) . . ?
B10 B9 B4 106.7(5) . . ?
B10 B9 H9 121.9 . . ?
B5 B10 B6 59.7(4) . . ?
B5 B10 H10 121.7 . . ?
B6 B10 H10 122.4 . . ?
B7 B10 B5 109.0(6) . . ?
B7 B10 B6 60.5(5) . . ?
B7 B10 B8 60.2(5) . . ?
B7 B10 B9 108.5(6) . . ?
B7 B10 H10 120.6 . . ?
B8 B10 B5 107.1(5) . . ?
B8 B10 B6 106.9(6) . . ?
B8 B10 B9 59.4(4) . . ?
B8 B10 H10 122.6 . . ?
B9 B10 B5 59.7(4) . . ?
B9 B10 B6 107.0(5) . . ?
B9 B10 H10 122.1 . . ?
C3 B11 C4 73.4(4) . . ?
C3 B11 H11 117.5 . . ?
C3 B11 B12 112.9(6) . . ?
C3 B11 B15 56.9(4) . . ?
C3 B11 B16 105.3(6) . . ?
C4 B11 H11 116.8 . . ?
B12 B11 C4 55.4(4) . . ?
B12 B11 H11 122.7 . . ?
B15 B11 C4 116.1(6) . . ?
B15 B11 H11 120.4 . . ?
B15 B11 B12 108.8(6) . . ?
B16 B11 C4 105.3(6) . . ?
B16 B11 H11 126.0 . . ?
B16 B11 B12 58.7(5) . . ?
B16 B11 B15 59.5(5) . . ?
C4 B12 B11 62.3(4) . . ?
C4 B12 H12 119.9 . . ?
C4 B12 B13 57.4(5) . . ?
C4 B12 B16 112.0(6) . . ?
C4 B12 B17 108.1(6) . . ?
B11 B12 H12 123.2 . . ?
B13 B12 B11 104.5(6) . . ?
B13 B12 H12 124.1 . . ?
B13 B12 B17 59.9(5) . . ?
B16 B12 B11 59.8(5) . . ?
B16 B12 H12 120.0 . . ?
B16 B12 B13 107.8(7) . . ?
B16 B12 B17 60.0(5) . . ?
B17 B12 B11 105.7(6) . . ?
B17 B12 H12 122.5 . . ?
C4 B13 B12 58.4(5) . . ?
C4 B13 H13 119.2 . . ?
C4 B13 B14 62.0(5) . . ?
C4 B13 B17 109.4(6) . . ?
C4 B13 B18 112.6(6) . . ?
B12 B13 H13 123.5 . . ?
B12 B13 B14 105.0(6) . . ?
B12 B13 B17 60.5(5) . . ?
B12 B13 B18 108.2(7) . . ?
B14 B13 H13 123.1 . . ?
B17 B13 H13 122.1 . . ?
B17 B13 B14 106.0(6) . . ?
B17 B13 B18 59.5(5) . . ?
B18 B13 H13 119.9 . . ?
B18 B13 B14 60.4(5) . . ?
C3 B14 C4 73.7(4) . . ?
C3 B14 B13 112.4(5) . . ?
C3 B14 H14 117.7 . . ?
C3 B14 B18 105.0(5) . . ?
C3 B14 B19 56.8(4) . . ?
C4 B14 B13 54.9(4) . . ?
C4 B14 H14 116.6 . . ?
C4 B14 B18 105.8(5) . . ?
C4 B14 B19 116.0(5) . . ?
B13 B14 H14 123.0 . . ?
B13 B14 B18 59.3(5) . . ?
B18 B14 H14 125.9 . . ?
B19 B14 B13 108.1(6) . . ?
B19 B14 H14 121.0 . . ?
B19 B14 B18 58.6(4) . . ?
C3 B15 B11 59.6(4) . . ?
C3 B15 H15 122.8 . . ?
C3 B15 B16 108.1(6) . . ?
C3 B15 B19 57.6(4) . . ?
C3 B15 B20 106.3(5) . . ?
B11 B15 H15 122.6 . . ?
B11 B15 B19 104.9(6) . . ?
B11 B15 B20 107.5(6) . . ?
B16 B15 B11 60.2(5) . . ?
B16 B15 H15 120.9 . . ?
B16 B15 B19 107.2(6) . . ?
B16 B15 B20 60.9(5) . . ?
B19 B15 H15 123.9 . . ?
B20 B15 H15 121.9 . . ?
B20 B15 B19 59.2(4) . . ?
B11 B16 H16 122.1 . . ?
B11 B16 B20 107.3(6) . . ?
B12 B16 B11 61.5(5) . . ?
B12 B16 B15 111.8(6) . . ?
B12 B16 H16 119.1 . . ?
B12 B16 B17 61.0(5) . . ?
B12 B16 B20 109.6(6) . . ?
B15 B16 B11 60.3(5) . . ?
B15 B16 H16 120.2 . . ?
B15 B16 B17 108.5(6) . . ?
B15 B16 B20 60.5(5) . . ?
B17 B16 B11 107.7(6) . . ?
B17 B16 H16 122.2 . . ?
B17 B16 B20 59.0(5) . . ?
B20 B16 H16 122.1 . . ?
B12 B17 H17 121.8 . . ?
B13 B17 B12 59.5(5) . . ?
B13 B17 H17 121.7 . . ?
B16 B17 B12 59.0(5) . . ?
B16 B17 B13 106.7(6) . . ?
B16 B17 H17 122.5 . . ?
B18 B17 B12 108.2(6) . . ?
B18 B17 B13 60.5(5) . . ?
B18 B17 B16 108.1(6) . . ?
B18 B17 H17 121.4 . . ?
B20 B17 B12 109.9(6) . . ?
B20 B17 B13 110.1(6) . . ?
B20 B17 B16 61.4(5) . . ?
B20 B17 H17 119.5 . . ?
B20 B17 B18 61.0(5) . . ?
B13 B18 B14 60.3(5) . . ?
B13 B18 H18 120.4 . . ?
B13 B18 B20 108.4(7) . . ?
B14 B18 H18 122.6 . . ?
B17 B18 B13 60.0(5) . . ?
B17 B18 B14 106.4(6) . . ?
B17 B18 H18 122.7 . . ?
B17 B18 B20 59.2(5) . . ?
B19 B18 B13 110.4(6) . . ?
B19 B18 B14 60.5(4) . . ?
B19 B18 B17 107.9(6) . . ?
B19 B18 H18 120.5 . . ?
B19 B18 B20 59.9(5) . . ?
B20 B18 B14 106.7(6) . . ?
B20 B18 H18 122.4 . . ?
C3 B19 B14 59.0(4) . . ?
C3 B19 B15 57.1(4) . . ?
C3 B19 B18 108.5(6) . . ?
C3 B19 H19 123.0 . . ?
C3 B19 B20 106.7(6) . . ?
B14 B19 H19 123.1 . . ?
B15 B19 B14 104.0(6) . . ?
B15 B19 H19 123.8 . . ?
B18 B19 B14 60.9(5) . . ?
B18 B19 B15 108.0(6) . . ?
B18 B19 H19 120.3 . . ?
B18 B19 B20 60.7(5) . . ?
B20 B19 B14 107.6(6) . . ?
B20 B19 B15 60.3(4) . . ?
B20 B19 H19 121.5 . . ?
B15 B20 B16 58.6(4) . . ?
B15 B20 H20 122.0 . . ?
B16 B20 H20 123.3 . . ?
B17 B20 B15 107.6(6) . . ?
B17 B20 B16 59.7(5) . . ?
B17 B20 B18 59.8(5) . . ?
B17 B20 B19 107.9(6) . . ?
B17 B20 H20 121.6 . . ?
B18 B20 B15 107.1(6) . . ?
B18 B20 B16 105.9(6) . . ?
B18 B20 H20 122.7 . . ?
B19 B20 B15 60.5(4) . . ?
B19 B20 B16 106.5(6) . . ?
B19 B20 B18 59.4(4) . . ?
B19 B20 H20 121.9 . . ?
S3 C5 C6 122.4(6) . . ?
S3 C5 B21 121.0(8) . . ?
S3 C5 B24 123.3(7) . . ?
B21 C5 C6 52.0(4) . . ?
B22 C5 S3 127.5(9) . . ?
B22 C5 C6 99.3(7) . . ?
B22 C5 B21 60.4(8) . . ?
B22 C5 B24 107.1(9) . . ?
B23 C5 S3 126.8(8) . . ?
B23 C5 C6 101.2(8) . . ?
B23 C5 B21 109.2(9) . . ?
B23 C5 B22 64.2(11) . . ?
B23 C5 B24 61.9(8) . . ?
B24 C5 C6 51.3(5) . . ?
B24 C5 B21 96.8(7) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 B21 119.1(7) . . ?
C7 C6 B24 120.9(6) . . ?
C7 C6 B25 120.4(7) . . ?
C7 C6 B29 122.1(7) . . ?
B21 C6 C5 56.4(5) . . ?
B24 C6 C5 56.5(6) . . ?
B24 C6 B21 105.2(7) . . ?
B24 C6 B25 113.1(7) . . ?
B25 C6 C5 108.2(6) . . ?
B25 C6 B21 63.6(6) . . ?
B29 C6 C5 108.2(7) . . ?
B29 C6 B21 112.3(7) . . ?
B29 C6 B24 64.1(6) . . ?
B29 C6 B25 62.7(6) . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 B31 121.7(7) . . ?
C6 C7 B34 116.8(8) . . ?
C6 C7 B35 123.4(8) . . ?
C6 C7 B39 121.4(7) . . ?
B31 C7 C8 55.1(7) . . ?
B31 C7 B34 103.1(8) . . ?
B31 C7 B39 113.2(8) . . ?
B34 C7 C8 54.4(6) . . ?
B35 C7 C8 108.7(6) . . ?
B35 C7 B31 65.8(7) . . ?
B35 C7 B34 114.2(8) . . ?
B35 C7 B39 63.3(8) . . ?
B39 C7 C8 106.8(6) . . ?
B39 C7 B34 64.7(7) . . ?
S4 C8 C7 123.2(6) . . ?
S4 C8 B31 122.6(9) . . ?
S4 C8 B33 124.4(10) . . ?
S4 C8 B34 121.3(9) . . ?
B31 C8 C7 50.5(5) . . ?
B32 C8 S4 127.7(9) . . ?
B32 C8 C7 99.8(8) . . ?
B32 C8 B31 62.6(9) . . ?
B32 C8 B33 65.0(11) . . ?
B32 C8 B34 108.2(10) . . ?
B33 C8 C7 101.4(7) . . ?
B33 C8 B31 110.9(10) . . ?
B33 C8 B34 62.0(8) . . ?
B34 C8 C7 51.3(5) . . ?
B34 C8 B31 96.2(8) . . ?
C5 B21 H21 116.7 . . ?
C6 B21 C5 71.5(6) . . ?
C6 B21 H21 118.5 . . ?
C6 B21 B22 111.0(9) . . ?
C6 B21 B25 57.9(5) . . ?
C6 B21 B26 105.2(9) . . ?
B22 B21 C5 56.2(7) . . ?
B22 B21 H21 123.6 . . ?
B22 B21 B25 107.2(10) . . ?
B22 B21 B26 58.6(8) . . ?
B25 B21 C5 115.6(8) . . ?
B25 B21 H21 121.0 . . ?
B26 B21 C5 106.3(9) . . ?
B26 B21 H21 125.6 . . ?
B26 B21 B25 58.5(7) . . ?
C5 B22 B21 63.4(7) . . ?
C5 B22 H22 118.4 . . ?
C5 B22 B23 57.5(8) . . ?
C5 B22 B26 114.6(10) . . ?
C5 B22 B27 111.4(13) . . ?
B21 B22 H22 121.7 . . ?
B21 B22 B23 106.5(9) . . ?
B23 B22 H22 122.7 . . ?
B26 B22 B21 61.2(8) . . ?
B26 B22 H22 118.8 . . ?
B26 B22 B23 110.3(13) . . ?
B27 B22 B21 108.4(11) . . ?
B27 B22 H22 120.4 . . ?
B27 B22 B23 62.7(12) . . ?
B27 B22 B26 60.0(11) . . ?
C5 B23 B22 58.3(9) . . ?
C5 B23 H23 118.7 . . ?
C5 B23 B24 62.8(7) . . ?
C5 B23 B27 106.8(13) . . ?
C5 B23 B28 113.5(9) . . ?
B22 B23 H23 126.7 . . ?
B22 B23 B24 103.7(9) . . ?
B22 B23 B27 56.5(12) . . ?
B24 B23 H23 122.0 . . ?
B24 B23 B27 105.1(9) . . ?
B27 B23 H23 124.8 . . ?
B28 B23 B22 103.4(12) . . ?
B28 B23 H23 120.7 . . ?
B28 B23 B24 62.1(8) . . ?
B28 B23 B27 57.6(10) . . ?
C5 B24 H24 118.2 . . ?
C5 B24 B28 103.4(9) . . ?
C6 B24 C5 72.3(6) . . ?
C6 B24 B23 112.5(9) . . ?
C6 B24 H24 117.6 . . ?
C6 B24 B28 105.6(8) . . ?
C6 B24 B29 57.4(6) . . ?
B23 B24 C5 55.3(8) . . ?
B23 B24 H24 123.0 . . ?
B23 B24 B28 57.4(9) . . ?
B28 B24 H24 126.6 . . ?
B29 B24 C5 115.4(7) . . ?
B29 B24 B23 109.0(8) . . ?
B29 B24 H24 119.8 . . ?
B29 B24 B28 60.4(7) . . ?
C6 B25 B21 58.5(5) . . ?
C6 B25 H25 123.1 . . ?
C6 B25 B26 107.0(8) . . ?
C6 B25 B29 57.8(5) . . ?
C6 B25 B30 107.3(8) . . ?
B21 B25 H25 123.3 . . ?
B26 B25 B21 60.1(7) . . ?
B26 B25 H25 121.6 . . ?
B26 B25 B29 107.4(10) . . ?
B26 B25 B30 59.9(9) . . ?
B29 B25 B21 104.5(8) . . ?
B29 B25 H25 123.2 . . ?
B29 B25 B30 61.0(7) . . ?
B30 B25 B21 107.3(10) . . ?
B30 B25 H25 121.2 . . ?
B21 B26 H26 121.9 . . ?
B22 B26 B21 60.2(8) . . ?
B22 B26 B25 110.9(8) . . ?
B22 B26 H26 120.7 . . ?
B22 B26 B30 109.6(13) . . ?
B25 B26 B21 61.4(7) . . ?
B25 B26 H26 119.7 . . ?
B25 B26 B30 60.4(8) . . ?
B27 B26 B21 106.9(10) . . ?
B27 B26 B22 59.1(11) . . ?
B27 B26 B25 109.7(11) . . ?
B27 B26 H26 122.0 . . ?
B27 B26 B30 61.3(10) . . ?
B30 B26 B21 108.7(8) . . ?
B30 B26 H26 120.7 . . ?
B22 B27 B23 60.8(10) . . ?
B22 B27 B26 60.9(11) . . ?
B22 B27 H27 120.9 . . ?
B22 B27 B28 107.9(10) . . ?
B22 B27 B30 110.3(12) . . ?
B23 B27 H27 121.0 . . ?
B26 B27 B23 109.5(10) . . ?
B26 B27 H27 121.1 . . ?
B26 B27 B30 60.4(10) . . ?
B28 B27 B23 58.9(10) . . ?
B28 B27 B26 108.7(10) . . ?
B28 B27 H27 122.0 . . ?
B28 B27 B30 61.8(9) . . ?
B30 B27 B23 110.2(10) . . ?
B30 B27 H27 119.7 . . ?
B23 B28 B24 60.5(8) . . ?
B23 B28 H28 117.9 . . ?
B23 B28 B29 110.3(9) . . ?
B23 B28 B30 113.0(14) . . ?
B24 B28 H28 123.2 . . ?
B27 B28 B23 63.5(11) . . ?
B27 B28 B24 108.2(12) . . ?
B27 B28 H28 120.7 . . ?
B27 B28 B29 108.1(11) . . ?
B27 B28 B30 60.7(10) . . ?
B29 B28 B24 58.8(6) . . ?
B29 B28 H28 122.2 . . ?
B30 B28 B24 106.8(9) . . ?
B30 B28 H28 120.8 . . ?
B30 B28 B29 59.4(7) . . ?
C6 B29 B24 58.4(5) . . ?
C6 B29 B25 59.5(6) . . ?
C6 B29 B28 106.6(9) . . ?
C6 B29 H29 122.7 . . ?
C6 B29 B30 107.7(9) . . ?
B24 B29 B28 60.8(7) . . ?
B24 B29 H29 122.0 . . ?
B24 B29 B30 108.5(9) . . ?
B25 B29 B24 106.2(8) . . ?
B25 B29 B28 106.1(10) . . ?
B25 B29 H29 123.0 . . ?
B25 B29 B30 59.7(8) . . ?
B28 B29 H29 122.4 . . ?
B30 B29 B28 59.5(8) . . ?
B30 B29 H29 121.4 . . ?
B25 B30 B27 106.7(12) . . ?
B25 B30 B28 107.0(9) . . ?
B25 B30 B29 59.3(6) . . ?
B25 B30 H30 121.9 . . ?
B26 B30 B25 59.6(9) . . ?
B26 B30 B27 58.3(11) . . ?
B26 B30 B28 103.6(12) . . ?
B26 B30 B29 105.8(10) . . ?
B26 B30 H30 124.1 . . ?
B27 B30 B28 57.5(11) . . ?
B27 B30 B29 106.7(10) . . ?
B27 B30 H30 123.2 . . ?
B28 B30 H30 123.4 . . ?
B29 B30 B28 61.0(8) . . ?
B29 B30 H30 121.9 . . ?
C7 B31 C8 74.3(7) . . ?
C7 B31 H31 117.9 . . ?
C7 B31 B32 111.4(11) . . ?
C7 B31 B35 56.8(6) . . ?
C7 B31 B36 103.6(9) . . ?
C8 B31 H31 117.4 . . ?
C8 B31 B35 116.8(10) . . ?
C8 B31 B36 102.3(11) . . ?
B32 B31 C8 53.7(8) . . ?
B32 B31 H31 124.1 . . ?
B32 B31 B35 108.3(10) . . ?
B32 B31 B36 57.1(9) . . ?
B35 B31 H31 119.7 . . ?
B35 B31 B36 59.6(7) . . ?
B36 B31 H31 128.0 . . ?
C8 B32 B31 63.7(8) . . ?
C8 B32 H32 117.5 . . ?
C8 B32 B33 59.4(10) . . ?
C8 B32 B36 115.4(10) . . ?
C8 B32 B37 110.5(14) . . ?
B31 B32 H32 120.1 . . ?
B33 B32 B31 107.7(10) . . ?
B33 B32 H32 123.7 . . ?
B36 B32 B31 62.9(9) . . ?
B36 B32 H32 119.3 . . ?
B36 B32 B33 107.5(12) . . ?
B36 B32 B37 58.6(12) . . ?
B37 B32 B31 108.6(10) . . ?
B37 B32 H32 122.3 . . ?
B37 B32 B33 59.7(13) . . ?
C8 B33 B32 55.6(9) . . ?
C8 B33 H33 120.2 . . ?
C8 B33 B34 61.6(7) . . ?
C8 B33 B37 107.5(15) . . ?
C8 B33 B38 111.6(10) . . ?
B32 B33 H33 127.1 . . ?
B32 B33 B34 101.2(11) . . ?
B32 B33 B38 103.3(13) . . ?
B34 B33 H33 123.1 . . ?
B34 B33 B38 62.0(8) . . ?
B37 B33 B32 59.9(13) . . ?
B37 B33 H33 123.2 . . ?
B37 B33 B34 105.2(11) . . ?
B37 B33 B38 56.5(12) . . ?
B38 B33 H33 121.5 . . ?
C7 B34 C8 74.3(7) . . ?
C7 B34 B33 114.9(12) . . ?
C7 B34 H34 116.9 . . ?
C7 B34 B38 103.6(10) . . ?
C7 B34 B39 57.4(6) . . ?
C8 B34 B33 56.4(8) . . ?
C8 B34 H34 116.0 . . ?
C8 B34 B38 105.1(11) . . ?
C8 B34 B39 116.6(11) . . ?
B33 B34 H34 121.4 . . ?
B33 B34 B38 59.1(8) . . ?
B33 B34 B39 108.6(11) . . ?
B38 B34 H34 127.9 . . ?
B39 B34 H34 121.2 . . ?
B39 B34 B38 57.0(7) . . ?
C7 B35 B31 57.5(6) . . ?
C7 B35 H35 123.4 . . ?
C7 B35 B36 104.6(9) . . ?
C7 B35 B39 59.0(7) . . ?
C7 B35 B40 105.4(11) . . ?
B31 B35 H35 123.4 . . ?
B36 B35 B31 60.2(7) . . ?
B36 B35 H35 124.3 . . ?
B39 B35 B31 103.7(9) . . ?
B39 B35 H35 124.7 . . ?
B39 B35 B36 102.5(12) . . ?
B39 B35 B40 58.3(10) . . ?
B40 B35 B31 105.3(10) . . ?
B40 B35 H35 123.5 . . ?
B40 B35 B36 57.1(11) . . ?
B31 B36 H36 122.7 . . ?
B32 B36 B31 60.0(8) . . ?
B32 B36 B35 111.2(9) . . ?
B32 B36 H36 119.2 . . ?
B32 B36 B40 112.2(16) . . ?
B35 B36 B31 60.2(7) . . ?
B35 B36 H36 119.8 . . ?
B37 B36 B31 108.8(12) . . ?
B37 B36 B32 61.9(12) . . ?
B37 B36 B35 111.7(14) . . ?
B37 B36 H36 119.6 . . ?
B37 B36 B40 62.3(13) . . ?
B40 B36 B31 108.1(10) . . ?
B40 B36 B35 60.8(8) . . ?
B40 B36 H36 120.1 . . ?
B32 B37 H37 121.9 . . ?
B32 B37 B40 107.9(12) . . ?
B33 B37 B32 60.4(11) . . ?
B33 B37 H37 119.3 . . ?
B33 B37 B40 110.8(13) . . ?
B36 B37 B32 59.5(12) . . ?
B36 B37 B33 108.8(12) . . ?
B36 B37 H37 122.9 . . ?
B36 B37 B40 59.4(12) . . ?
B38 B37 B32 108.4(11) . . ?
B38 B37 B33 62.6(12) . . ?
B38 B37 B36 106.1(11) . . ?
B38 B37 H37 122.0 . . ?
B38 B37 B40 59.0(12) . . ?
B40 B37 H37 121.4 . . ?
B33 B38 B34 58.9(7) . . ?
B33 B38 H38 119.3 . . ?
B34 B38 H38 124.0 . . ?
B37 B38 B33 60.9(11) . . ?
B37 B38 B34 106.1(11) . . ?
B37 B38 H38 120.5 . . ?
B37 B38 B39 111.7(15) . . ?
B37 B38 B40 63.3(13) . . ?
B39 B38 B33 111.9(9) . . ?
B39 B38 B34 61.0(7) . . ?
B39 B38 H38 119.2 . . ?
B40 B38 B33 112.8(16) . . ?
B40 B38 B34 107.6(10) . . ?
B40 B38 H38 119.6 . . ?
B40 B38 B39 60.4(9) . . ?
C7 B39 B34 57.9(6) . . ?
C7 B39 B35 57.7(6) . . ?
C7 B39 B38 108.1(9) . . ?
C7 B39 H39 123.2 . . ?
C7 B39 B40 107.0(11) . . ?
B34 B39 H39 123.0 . . ?
B35 B39 B34 104.5(9) . . ?
B35 B39 H39 122.9 . . ?
B38 B39 B34 62.0(7) . . ?
B38 B39 B35 108.0(12) . . ?
B38 B39 H39 120.8 . . ?
B40 B39 B34 107.0(10) . . ?
B40 B39 B35 61.5(10) . . ?
B40 B39 B38 58.6(11) . . ?
B40 B39 H39 121.9 . . ?
B35 B40 H40 119.6 . . ?
B36 B40 B35 62.1(10) . . ?
B36 B40 B37 58.3(13) . . ?
B36 B40 B39 107.8(10) . . ?
B36 B40 H40 123.1 . . ?
B37 B40 B35 109.6(12) . . ?
B37 B40 H40 122.5 . . ?
B38 B40 B35 108.8(10) . . ?
B38 B40 B36 104.1(12) . . ?
B38 B40 B37 57.7(13) . . ?
B38 B40 B39 61.0(10) . . ?
B38 B40 H40 123.3 . . ?
B39 B40 B35 60.2(7) . . ?
B39 B40 B37 107.7(13) . . ?
B39 B40 H40 121.2 . . ?
C11 N1 C15 105.4(6) . . ?
C11 N1 C19 107.4(6) . . ?
C15 N1 C19 108.0(7) . . ?
C23 N1 C11 113.0(7) . . ?
C23 N1 C15 111.4(6) . . ?
C23 N1 C19 111.4(6) . . ?
N1 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
N1 C11 C12 114.1(7) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(8) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.4(9) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N1 116.7(7) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(8) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C16 115.0(9) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 107.6 . . ?
N1 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C20 C19 N1 118.8(8) . . ?
C20 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.3(9) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 107.4 . . ?
C20 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C22 C21 C20 119.9(12) . . ?
C22 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.5 . . ?
N1 C23 H23B 108.5 . . ?
N1 C23 C24 115.2(7) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.9(8) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.4(9) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 N2 C27 112.0(7) . . ?
C31 N2 C35 111.6(6) . . ?
C31 N2 C39 105.3(6) . . ?
C35 N2 C27 106.1(6) . . ?
C35 N2 C39 111.5(7) . . ?
C39 N2 C27 110.5(6) . . ?
N2 C27 H27A 108.5 . . ?
N2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N2 115.3(6) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.3(7) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.5(8) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N2 115.5(7) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.6(9) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 C32 108.6(9) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N2 115.0(7) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 H36C 112.3 . . ?
C35 C36 H36D 112.3 . . ?
C35 C36 C37A 113.4(13) . . ?
C35 C36 C37B 97(2) . . ?
H36A C36 H36B 107.7 . . ?
H36C C36 H36D 109.9 . . ?
C37A C36 H36A 108.9 . . ?
C37A C36 H36B 108.9 . . ?
C37B C36 H36C 112.3 . . ?
C37B C36 H36D 112.3 . . ?
C36 C37A H37A 110.2 . . ?
C36 C37A H37B 110.2 . . ?
H37A C37A H37B 108.5 . . ?
C38A C37A C36 107.5(14) . . ?
C38A C37A H37A 110.2 . . ?
C38A C37A H37B 110.2 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36 C37B H37C 109.2 . . ?
C36 C37B H37D 109.2 . . ?
H37C C37B H37D 107.9 . . ?
C38B C37B C36 112(3) . . ?
C38B C37B H37C 109.2 . . ?
C38B C37B H37D 109.2 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N2 C39 H39A 108.2 . . ?
N2 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 N2 116.4(7) . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C39 C40 H40A 111.5 . . ?
C39 C40 H40B 111.5 . . ?
C39 C40 H40C 105.6 . . ?
C39 C40 H40D 105.6 . . ?
C39 C40 C41A 101.3(8) . . ?
C39 C40 C41B 126.9(12) . . ?
H40A C40 H40B 109.3 . . ?
H40C C40 H40D 106.1 . . ?
C41A C40 H40A 111.5 . . ?
C41A C40 H40B 111.5 . . ?
C41B C40 H40C 105.6 . . ?
C41B C40 H40D 105.6 . . ?
C40 C41A H41A 110.5 . . ?
C40 C41A H41B 110.5 . . ?
H41A C41A H41B 108.7 . . ?
C42A C41A C40 106.1(11) . . ?
C42A C41A H41A 110.5 . . ?
C42A C41A H41B 110.5 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C41B H41C 110.8 . . ?
C40 C41B H41D 110.8 . . ?
H41C C41B H41D 108.9 . . ?
C42B C41B C40 104.7(14) . . ?
C42B C41B H41C 110.8 . . ?
C42B C41B H41D 110.8 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C43 N3 C47 110.6(7) . . ?
C43 N3 C55 113.9(8) . . ?
C47 N3 C55 109.5(8) . . ?
C51 N3 C43 109.6(7) . . ?
C51 N3 C47 110.8(7) . . ?
C51 N3 C55 102.1(7) . . ?
N3 C43 H43A 108.5 . . ?
N3 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 N3 115.0(8) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C43 C44 C45 109.7(10) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 C44 110.1(13) . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 108.4 . . ?
N3 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 N3 115.4(9) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 106.2 . . ?
C47 C48 H48B 106.2 . . ?
C47 C48 H48C 110.5 . . ?
C47 C48 H48D 110.5 . . ?
C47 C48 C49A 124.4(13) . . ?
C47 C48 C49B 106.2(11) . . ?
H48A C48 H48B 106.4 . . ?
H48C C48 H48D 108.7 . . ?
C49A C48 H48A 106.2 . . ?
C49A C48 H48B 106.2 . . ?
C49B C48 H48C 110.5 . . ?
C49B C48 H48D 110.5 . . ?
C48 C49A H49A 108.5 . . ?
C48 C49A H49B 108.5 . . ?
H49A C49A H49B 107.5 . . ?
C50A C49A C48 115.3(16) . . ?
C50A C49A H49A 108.5 . . ?
C50A C49A H49B 108.5 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 C49B H49C 109.7 . . ?
C48 C49B H49D 109.7 . . ?
H49C C49B H49D 108.2 . . ?
C50B C49B C48 110.0(14) . . ?
C50B C49B H49C 109.7 . . ?
C50B C49B H49D 109.7 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
N3 C51 H51A 107.5 . . ?
N3 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
C52 C51 N3 119.2(10) . . ?
C52 C51 H51A 107.5 . . ?
C52 C51 H51B 107.5 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C51 C52 C53 111.9(13) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C52 C53 H53A 108.0 . . ?
C52 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 C52 117.1(15) . . ?
C54 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 H55A 109.2 . . ?
N3 C55 H55B 109.2 . . ?
N3 C55 H55C 108.7 . . ?
N3 C55 H55D 108.7 . . ?
H55A C55 H55B 107.9 . . ?
H55C C55 H55D 107.6 . . ?
C56A C55 N3 112.1(12) . . ?
C56A C55 H55A 109.2 . . ?
C56A C55 H55B 109.2 . . ?
C56B C55 N3 114.4(11) . . ?
C56B C55 H55C 108.7 . . ?
C56B C55 H55D 108.7 . . ?
C55 C56A H56A 109.2 . . ?
C55 C56A H56B 109.2 . . ?
C55 C56A C57A 112(2) . . ?
H56A C56A H56B 107.9 . . ?
C57A C56A H56A 109.2 . . ?
C57A C56A H56B 109.2 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 108.1 . . ?
C58A C57A C56A 111(5) . . ?
C58A C57A H57A 109.5 . . ?
C58A C57A H57B 109.5 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C55 C56B H56C 109.4 . . ?
C55 C56B H56D 109.4 . . ?
C55 C56B C57B 111.1(17) . . ?
H56C C56B H56D 108.0 . . ?
C57B C56B H56C 109.4 . . ?
C57B C56B H56D 109.4 . . ?
C56B C57B H57C 107.8 . . ?
C56B C57B H57D 107.8 . . ?
H57C C57B H57D 107.1 . . ?
C58B C57B C56B 118(2) . . ?
C58B C57B H57C 107.8 . . ?
C58B C57B H57D 107.8 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C59A N4A C63A 112.2(12) . . ?
C67A N4A C59A 114.1(13) . . ?
C67A N4A C63A 107.6(12) . . ?
C71A N4A C59A 108.4(12) . . ?
C71A N4A C63A 107.0(11) . . ?
C71A N4A C67A 107.4(12) . . ?
N4A C59A H59A 108.4 . . ?
N4A C59A H59B 108.4 . . ?
H59A C59A H59B 107.5 . . ?
C60A C59A N4A 115.3(18) . . ?
C60A C59A H59A 108.4 . . ?
C60A C59A H59B 108.4 . . ?
C59A C60A H60A 108.5 . . ?
C59A C60A H60B 108.5 . . ?
C59A C60A C61A 115(3) . . ?
H60A C60A H60B 107.5 . . ?
C61A C60A H60A 108.5 . . ?
C61A C60A H60B 108.5 . . ?
C60A C61A H61A 111.7 . . ?
C60A C61A H61B 111.7 . . ?
H61A C61A H61B 109.5 . . ?
C62A C61A C60A 100(2) . . ?
C62A C61A H61A 111.7 . . ?
C62A C61A H61B 111.7 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N4A C63A H63A 108.4 . . ?
N4A C63A H63B 108.4 . . ?
H63A C63A H63B 107.4 . . ?
C64A C63A N4A 115.6(14) . . ?
C64A C63A H63A 108.4 . . ?
C64A C63A H63B 108.4 . . ?
C63A C64A H64A 109.1 . . ?
C63A C64A H64B 109.1 . . ?
C63A C64A C65A 112.5(17) . . ?
H64A C64A H64B 107.8 . . ?
C65A C64A H64A 109.1 . . ?
C65A C64A H64B 109.1 . . ?
C64A C65A H65A 109.1 . . ?
C64A C65A H65B 109.1 . . ?
H65A C65A H65B 107.8 . . ?
C66A C65A C64A 112(2) . . ?
C66A C65A H65A 109.1 . . ?
C66A C65A H65B 109.1 . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
N4A C67A H67A 106.7 . . ?
N4A C67A H67B 106.7 . . ?
H67A C67A H67B 106.6 . . ?
C68A C67A N4A 122(2) . . ?
C68A C67A H67A 106.7 . . ?
C68A C67A H67B 106.7 . . ?
C67A C68A H68A 101.3 . . ?
C67A C68A H68B 101.3 . . ?
H68A C68A H68B 104.5 . . ?
C69A C68A C67A 143(4) . . ?
C69A C68A H68A 101.3 . . ?
C69A C68A H68B 101.3 . . ?
C68A C69A H69A 108.8 . . ?
C68A C69A H69B 108.8 . . ?
C68A C69A C70A 114(3) . . ?
H69A C69A H69B 107.7 . . ?
C70A C69A H69A 108.8 . . ?
C70A C69A H69B 108.8 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
N4A C71A H71A 107.5 . . ?
N4A C71A H71B 107.5 . . ?
H71A C71A H71B 107.0 . . ?
C72A C71A N4A 119.1(14) . . ?
C72A C71A H71A 107.5 . . ?
C72A C71A H71B 107.5 . . ?
C71A C72A H72A 107.7 . . ?
C71A C72A H72B 107.7 . . ?
C71A C72A C73A 118(2) . . ?
H72A C72A H72B 107.1 . . ?
C73A C72A H72A 107.7 . . ?
C73A C72A H72B 107.7 . . ?
C72A C73A H73A 106.8 . . ?
C72A C73A H73B 106.8 . . ?
H73A C73A H73B 106.6 . . ?
C74A C73A C72A 122(3) . . ?
C74A C73A H73A 106.8 . . ?
C74A C73A H73B 106.8 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C63B N4B C59B 104.8(14) . . ?
C67B N4B C59B 115.8(14) . . ?
C67B N4B C63B 105.5(13) . . ?
C71B N4B C59B 105.7(15) . . ?
C71B N4B C63B 117.9(15) . . ?
C71B N4B C67B 107.5(14) . . ?
N4B C59B H59C 109.0 . . ?
N4B C59B H59D 109.0 . . ?
H59C C59B H59D 107.8 . . ?
C60B C59B N4B 112.9(19) . . ?
C60B C59B H59C 109.0 . . ?
C60B C59B H59D 109.0 . . ?
C59B C60B H60C 110.9 . . ?
C59B C60B H60D 110.9 . . ?
C59B C60B C61B 104(2) . . ?
H60C C60B H60D 109.0 . . ?
C61B C60B H60C 110.9 . . ?
C61B C60B H60D 110.9 . . ?
C60B C61B H61C 109.9 . . ?
C60B C61B H61D 109.9 . . ?
H61C C61B H61D 108.3 . . ?
C62B C61B C60B 109(2) . . ?
C62B C61B H61C 109.9 . . ?
C62B C61B H61D 109.9 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N4B C63B H63C 108.5 . . ?
N4B C63B H63D 108.5 . . ?
H63C C63B H63D 107.5 . . ?
C64B C63B N4B 115.2(16) . . ?
C64B C63B H63C 108.5 . . ?
C64B C63B H63D 108.5 . . ?
C63B C64B H64C 109.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B C65B 110.5(19) . . ?
H64C C64B H64D 108.1 . . ?
C65B C64B H64C 109.5 . . ?
C65B C64B H64D 109.5 . . ?
C64B C65B H65C 108.6 . . ?
C64B C65B H65D 108.6 . . ?
H65C C65B H65D 107.6 . . ?
C66B C65B C64B 115(3) . . ?
C66B C65B H65C 108.6 . . ?
C66B C65B H65D 108.6 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
N4B C67B H67C 109.1 . . ?
N4B C67B H67D 109.1 . . ?
H67C C67B H67D 107.9 . . ?
C68B C67B N4B 112(2) . . ?
C68B C67B H67C 109.1 . . ?
C68B C67B H67D 109.1 . . ?
C67B C68B H68C 104.4 . . ?
C67B C68B H68D 104.4 . . ?
H68C C68B H68D 105.6 . . ?
C69B C68B C67B 131(3) . . ?
C69B C68B H68C 104.4 . . ?
C69B C68B H68D 104.4 . . ?
C68B C69B H69C 109.7 . . ?
C68B C69B H69D 109.7 . . ?
C68B C69B C70B 110(3) . . ?
H69C C69B H69D 108.2 . . ?
C70B C69B H69C 109.7 . . ?
C70B C69B H69D 109.7 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
N4B C71B H71C 108.9 . . ?
N4B C71B H71D 108.9 . . ?
N4B C71B C72B 113.5(18) . . ?
H71C C71B H71D 107.7 . . ?
C72B C71B H71C 108.9 . . ?
C72B C71B H71D 108.9 . . ?
C71B C72B H72C 104.3 . . ?
C71B C72B H72D 104.3 . . ?
H72C C72B H72D 105.6 . . ?
C73B C72B C71B 132(3) . . ?
C73B C72B H72C 104.3 . . ?
C73B C72B H72D 104.3 . . ?
C72B C73B H73C 108.4 . . ?
C72B C73B H73D 108.4 . . ?
C72B C73B C74B 116(3) . . ?
H73C C73B H73D 107.4 . . ?
C74B C73B H73C 108.4 . . ?
C74B C73B H73D 108.4 . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT340_th01085b            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01517 Ang.  
RESPONSE: Low bond precision caused by poor crystallinity of available
crystals, which are highly disordered requiring a restrained refinement.
;
