# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc29j4ss
_database_code_depnum_ccdc_archive 'CCDC 2130685'
loop_
_audit_author_name
_audit_author_address
Q-a
;Fuzhou University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H22 B10 O2)'
_chemical_formula_sum            'C40 H44 B20 O4'
_chemical_formula_weight         804.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   16.2542(2)
_cell_length_b                   13.27296(18)
_cell_length_c                   20.1916(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.8398(15)
_cell_angle_gamma                90
_cell_volume                     4146.72(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2400
_cell_measurement_theta_min      4.0250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.722
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7497
_reflns_number_total             8430
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00047(9)
_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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.050
_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)+(0.0639P)²+1.2318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C31(H31A,H31B), C64(H64A,H64B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C16(H16), C29(H29), C9(H9), C12(H12), C11(H11), C30(H30),
 C41(H41), C62(H62), C37(H37), C40(H40), C38(H38), C35(H35), C33(H33), C61(H61)
2.c Boron cage BH refined with riding coordinates:
 B22(H22), B24(H24), B23(H23), B19(H19), B25(H25), B27(H27), B28(H28),
 B21(H21), B26(H26), B20(H20), B51(H51), B52(H52), B53(H53), B57(H57), B59(H59),
  B54(H54), B60(H60), B58(H58), B56(H56), B55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O32 O 0.50223(5) 0.64239(6) 0.03035(4) 0.01847(18) Uani 1 1 d . . . . .
O1 O 0.96002(5) 0.60504(6) 0.21395(4) 0.01864(18) Uani 1 1 d . . . . .
C8 C 0.60324(7) 0.88351(8) 0.02206(6) 0.0169(2) Uani 1 1 d . . . . .
H8 H 0.607384 0.929246 -0.012970 0.020 Uiso 1 1 calc R U . . .
C15 C 0.87555(7) 0.72220(8) 0.12531(6) 0.0167(2) Uani 1 1 d . . . . .
H15 H 0.869287 0.674672 0.088919 0.020 Uiso 1 1 calc R U . . .
C16 C 0.83916(7) 0.81744(8) 0.11070(6) 0.0160(2) Uani 1 1 d . . . . .
H16 H 0.808090 0.834472 0.064035 0.019 Uiso 1 1 calc R U . . .
C17 C 0.92117(7) 0.69677(8) 0.19344(6) 0.0157(2) Uani 1 1 d . . . . .
C29 C 0.89307(7) 0.86140(8) 0.23146(6) 0.0166(2) Uani 1 1 d . . . . .
H29 H 0.898665 0.908376 0.268082 0.020 Uiso 1 1 calc R U . . .
C6 C 0.64553(6) 0.90544(8) 0.09207(6) 0.0141(2) Uani 1 1 d . . . . .
C3 C 0.93980(7) 0.52462(8) 0.16376(6) 0.0190(2) Uani 1 1 d . . . . .
H3A H 0.972290 0.463423 0.184648 0.023 Uiso 1 1 calc R U . . .
H3B H 0.958094 0.543880 0.123027 0.023 Uiso 1 1 calc R U . . .
C31 C 0.51595(7) 0.55844(8) 0.07732(6) 0.0181(2) Uani 1 1 d . . . . .
H31A H 0.476183 0.502987 0.055400 0.022 Uiso 1 1 calc R U . . .
H31B H 0.502986 0.578880 0.120219 0.022 Uiso 1 1 calc R U . . .
C13 C 0.60536(7) 0.52291(8) 0.09521(6) 0.0193(2) Uani 1 1 d . . . . .
C9 C 0.63858(7) 0.83701(8) 0.14230(6) 0.0163(2) Uani 1 1 d . . . . .
H9 H 0.666278 0.851217 0.190064 0.020 Uiso 1 1 calc R U . . .
C14 C 0.55030(6) 0.72760(8) 0.05405(6) 0.0151(2) Uani 1 1 d . . . . .
C18 C 0.84728(6) 0.88851(8) 0.16307(5) 0.0142(2) Uani 1 1 d . . . . .
C7 C 0.76979(7) 0.49888(8) 0.12514(6) 0.0186(2) Uani 1 1 d . . . . .
C12 C 0.59182(7) 0.74828(8) 0.12379(6) 0.0173(2) Uani 1 1 d . . . . .
H12 H 0.588238 0.701940 0.158661 0.021 Uiso 1 1 calc R U . . .
C10 C 0.68129(7) 0.50660(8) 0.10794(6) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.80799(7) 0.99172(8) 0.14790(6) 0.0149(2) Uani 1 1 d . . . . .
C4 C 0.69748(7) 1.00047(8) 0.11140(6) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.55546(7) 0.79601(8) 0.00327(6) 0.0175(2) Uani 1 1 d . . . . .
H11 H 0.526158 0.782651 -0.044353 0.021 Uiso 1 1 calc R U . . .
C5 C 0.84718(7) 0.50237(8) 0.14089(6) 0.0183(2) Uani 1 1 d . . . . .
B22 B 0.85757(8) 1.09049(10) 0.12028(7) 0.0184(3) Uani 1 1 d . . . . .
H22 H 0.922904 1.085688 0.112730 0.022 Uiso 1 1 calc R U . . .
B24 B 0.74406(8) 1.02980(9) 0.19812(6) 0.0165(2) Uani 1 1 d . . . . .
H24 H 0.734658 0.983421 0.241580 0.020 Uiso 1 1 calc R U . . .
B23 B 0.76557(8) 1.03065(9) 0.06277(7) 0.0169(2) Uani 1 1 d . . . . .
H23 H 0.770067 0.984738 0.017460 0.020 Uiso 1 1 calc R U . . .
B19 B 0.65948(8) 1.10406(10) 0.14333(7) 0.0192(3) Uani 1 1 d . . . . .
H19 H 0.594090 1.108178 0.150837 0.023 Uiso 1 1 calc R U . . .
C30 C 0.93027(7) 0.76700(8) 0.24634(6) 0.0165(2) Uani 1 1 d . . . . .
H30 H 0.962133 0.750089 0.292844 0.020 Uiso 1 1 calc R U . . .
B25 B 0.75153(8) 1.16260(10) 0.20181(7) 0.0208(3) Uani 1 1 d . . . . .
H25 H 0.747140 1.205721 0.248288 0.025 Uiso 1 1 calc R U . . .
B27 B 0.67309(8) 1.10425(9) 0.05938(7) 0.0186(3) Uani 1 1 d . . . . .
H27 H 0.616309 1.108306 0.011071 0.022 Uiso 1 1 calc R U . . .
B28 B 0.77274(8) 1.16374(10) 0.06461(7) 0.0212(3) Uani 1 1 d . . . . .
H28 H 0.781937 1.207620 0.020022 0.025 Uiso 1 1 calc R U . . .
B21 B 0.82149(8) 1.20094(10) 0.15313(7) 0.0216(3) Uani 1 1 d . . . . .
H21 H 0.862954 1.269842 0.167281 0.026 Uiso 1 1 calc R U . . .
B26 B 0.84389(8) 1.08953(9) 0.20409(7) 0.0178(3) Uani 1 1 d . . . . .
H26 H 0.900757 1.083814 0.252226 0.021 Uiso 1 1 calc R U . . .
B20 B 0.70737(8) 1.20975(10) 0.11524(8) 0.0224(3) Uani 1 1 d . . . . .
H20 H 0.673788 1.284387 0.104265 0.027 Uiso 1 1 calc R U . . .
O63 O 0.46052(5) 0.86288(6) 0.20725(4) 0.01810(18) Uani 1 1 d . . . . .
O50 O 0.00430(5) 0.81484(6) 0.01999(4) 0.02145(19) Uani 1 1 d . . . . .
C36 C 0.42301(7) 0.76974(8) 0.18979(6) 0.0155(2) Uani 1 1 d . . . . .
C41 C 0.39856(7) 0.60775(8) 0.23343(6) 0.0158(2) Uani 1 1 d . . . . .
H41 H 0.405857 0.563031 0.271539 0.019 Uiso 1 1 calc R U . . .
C44 C 0.17798(7) 0.95525(9) 0.10045(6) 0.0191(2) Uani 1 1 d . . . . .
C45 C 0.31213(7) 0.47284(8) 0.15586(5) 0.0145(2) Uani 1 1 d . . . . .
C47 C 0.20169(7) 0.46367(8) 0.11973(5) 0.0148(2) Uani 1 1 d . . . . .
C62 C 0.11586(7) 0.57755(9) 0.02425(6) 0.0191(2) Uani 1 1 d . . . . .
H62 H 0.125938 0.531325 -0.008343 0.023 Uiso 1 1 calc R U . . .
C64 C 0.43710(7) 0.94099(8) 0.15550(6) 0.0189(2) Uani 1 1 d . . . . .
H64A H 0.454181 0.920531 0.114410 0.023 Uiso 1 1 calc R U . . .
H64B H 0.468819 1.003483 0.174532 0.023 Uiso 1 1 calc R U . . .
C37 C 0.37590(7) 0.74027(8) 0.12268(6) 0.0167(2) Uani 1 1 d . . . . .
H37 H 0.368076 0.785539 0.084806 0.020 Uiso 1 1 calc R U . . .
C42 C 0.26667(7) 0.96364(9) 0.11890(6) 0.0185(2) Uani 1 1 d . . . . .
C40 C 0.34041(7) 0.64409(8) 0.11152(6) 0.0162(2) Uani 1 1 d . . . . .
H40 H 0.308361 0.624096 0.065699 0.019 Uiso 1 1 calc R U . . .
B51 B 0.16293(8) 0.36609(9) 0.15707(7) 0.0174(2) Uani 1 1 d . . . . .
H51 H 0.097574 0.365666 0.164791 0.021 Uiso 1 1 calc R U . . .
C39 C 0.34396(7) 0.96091(8) 0.13406(6) 0.0185(2) Uani 1 1 d . . . . .
C34 C 0.05322(7) 0.73195(8) 0.04799(6) 0.0173(2) Uani 1 1 d . . . . .
C38 C 0.43494(7) 0.70274(8) 0.24487(6) 0.0168(2) Uani 1 1 d . . . . .
H38 H 0.468174 0.722320 0.290476 0.020 Uiso 1 1 calc R U . . .
C43 C 0.35098(6) 0.57656(8) 0.16626(5) 0.0145(2) Uani 1 1 d . . . . .
C46 C 0.10184(7) 0.93898(9) 0.08518(6) 0.0199(2) Uani 1 1 d . . . . .
C49 C 0.15001(6) 0.55757(8) 0.09563(6) 0.0151(2) Uani 1 1 d . . . . .
B52 B 0.24811(8) 0.44344(9) 0.20794(6) 0.0157(2) Uani 1 1 d . . . . .
H52 H 0.239155 0.495403 0.248894 0.019 Uiso 1 1 calc R U . . .
B53 B 0.36092(8) 0.36883(9) 0.13346(7) 0.0170(2) Uani 1 1 d . . . . .
H53 H 0.426232 0.370137 0.125666 0.020 Uiso 1 1 calc R U . . .
C35 C 0.08650(7) 0.71339(8) 0.11885(6) 0.0179(2) Uani 1 1 d . . . . .
H35 H 0.076742 0.759993 0.151354 0.021 Uiso 1 1 calc R U . . .
C48 C 0.01273(7) 0.90126(9) 0.06442(6) 0.0207(2) Uani 1 1 d . . . . .
H48A H -0.003220 0.882656 0.106364 0.025 Uiso 1 1 calc R U . . .
H48B H -0.027148 0.954910 0.039545 0.025 Uiso 1 1 calc R U . . .
C33 C 0.13420(7) 0.62632(8) 0.14209(6) 0.0162(2) Uani 1 1 d . . . . .
H33 H 0.156360 0.613667 0.190639 0.019 Uiso 1 1 calc R U . . .
C61 C 0.06779(7) 0.66338(9) 0.00054(6) 0.0206(2) Uani 1 1 d . . . . .
H61 H 0.044727 0.675620 -0.047998 0.025 Uiso 1 1 calc R U . . .
B57 B 0.26952(8) 0.42487(10) 0.07299(6) 0.0166(2) Uani 1 1 d . . . . .
H57 H 0.274462 0.464700 0.025456 0.020 Uiso 1 1 calc R U . . .
B59 B 0.27556(8) 0.29220(10) 0.08198(7) 0.0193(3) Uani 1 1 d . . . . .
H59 H 0.284478 0.242369 0.039938 0.023 Uiso 1 1 calc R U . . .
B54 B 0.32398(8) 0.26412(10) 0.17199(7) 0.0194(3) Uani 1 1 d . . . . .
H54 H 0.364894 0.195492 0.189749 0.023 Uiso 1 1 calc R U . . .
B60 B 0.25439(8) 0.31129(9) 0.21847(7) 0.0182(3) Uani 1 1 d . . . . .
H60 H 0.249626 0.274360 0.267031 0.022 Uiso 1 1 calc R U . . .
B58 B 0.34752(8) 0.38052(9) 0.21702(7) 0.0165(2) Uani 1 1 d . . . . .
H58 H 0.404558 0.389731 0.264697 0.020 Uiso 1 1 calc R U . . .
B56 B 0.17617(8) 0.35491(10) 0.07313(7) 0.0180(3) Uani 1 1 d . . . . .
H56 H 0.119355 0.347275 0.025114 0.022 Uiso 1 1 calc R U . . .
B55 B 0.20974(8) 0.25512(10) 0.13447(7) 0.0201(3) Uani 1 1 d . . . . .
H55 H 0.175551 0.180765 0.127301 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O32 C31 1.4356(13) . ?
O32 C14 1.3746(13) . ?
O1 C17 1.3758(13) . ?
O1 C3 1.4388(13) . ?
C8 H8 0.9500 . ?
C8 C6 1.4000(15) . ?
C8 C11 1.3839(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3884(15) . ?
C15 C17 1.3897(15) . ?
C16 H16 0.9500 . ?
C16 C18 1.3927(15) . ?
C17 C30 1.3910(15) . ?
C29 H29 0.9500 . ?
C29 C18 1.4004(15) . ?
C29 C30 1.3836(15) . ?
C6 C9 1.3916(15) . ?
C6 C4 1.5015(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.4633(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C13 1.4640(15) . ?
C13 C10 1.2008(17) . ?
C9 H9 0.9500 . ?
C9 C12 1.3894(15) . ?
C14 C12 1.3897(15) . ?
C14 C11 1.3913(15) . ?
C18 C2 1.5028(14) . ?
C7 C10 1.3763(16) . ?
C7 C5 1.2002(17) . ?
C12 H12 0.9500 . ?
C2 C4 1.7239(14) . ?
C2 B22 1.7190(16) . ?
C2 B24 1.7346(16) . ?
C2 B23 1.7238(16) . ?
C2 B26 1.7051(16) . ?
C4 B24 1.7259(16) . ?
C4 B23 1.7366(16) . ?
C4 B19 1.7121(16) . ?
C4 B27 1.7037(16) . ?
C11 H11 0.9500 . ?
B22 H22 1.1200 . ?
B22 B23 1.7752(18) . ?
B22 B28 1.7776(18) . ?
B22 B21 1.7807(19) . ?
B22 B26 1.7730(18) . ?
B24 H24 1.1200 . ?
B24 B19 1.7759(18) . ?
B24 B25 1.7669(18) . ?
B24 B26 1.7766(17) . ?
B23 H23 1.1200 . ?
B23 B27 1.7765(18) . ?
B23 B28 1.7700(18) . ?
B19 H19 1.1200 . ?
B19 B25 1.7760(18) . ?
B19 B27 1.7754(19) . ?
B19 B20 1.7793(19) . ?
C30 H30 0.9500 . ?
B25 H25 1.1200 . ?
B25 B21 1.7897(19) . ?
B25 B26 1.7760(18) . ?
B25 B20 1.787(2) . ?
B27 H27 1.1200 . ?
B27 B28 1.7759(18) . ?
B27 B20 1.7772(19) . ?
B28 H28 1.1200 . ?
B28 B21 1.788(2) . ?
B28 B20 1.792(2) . ?
B21 H21 1.1200 . ?
B21 B26 1.7744(18) . ?
B21 B20 1.7805(18) . ?
B26 H26 1.1200 . ?
B20 H20 1.1200 . ?
O63 C36 1.3757(13) . ?
O63 C64 1.4382(13) . ?
O50 C34 1.3736(13) . ?
O50 C48 1.4366(14) . ?
C36 C37 1.3927(15) . ?
C36 C38 1.3905(15) . ?
C41 H41 0.9500 . ?
C41 C38 1.3816(15) . ?
C41 C43 1.4023(15) . ?
C44 C42 1.3785(16) . ?
C44 C46 1.1998(17) . ?
C45 C47 1.7226(14) . ?
C45 C43 1.5022(15) . ?
C45 B52 1.7354(16) . ?
C45 B53 1.7202(16) . ?
C45 B57 1.7247(16) . ?
C45 B58 1.7094(16) . ?
C47 B51 1.7128(16) . ?
C47 C49 1.4984(15) . ?
C47 B52 1.7293(16) . ?
C47 B57 1.7346(16) . ?
C47 B56 1.7035(16) . ?
C62 H62 0.9500 . ?
C62 C49 1.4019(15) . ?
C62 C61 1.3813(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C39 1.4655(16) . ?
C37 H37 0.9500 . ?
C37 C40 1.3905(15) . ?
C42 C39 1.1991(17) . ?
C40 H40 0.9500 . ?
C40 C43 1.3922(15) . ?
B51 H51 1.1200 . ?
B51 B52 1.7762(17) . ?
B51 B60 1.7738(18) . ?
B51 B56 1.7789(18) . ?
B51 B55 1.7802(18) . ?
C34 C35 1.3878(15) . ?
C34 C61 1.3934(16) . ?
C38 H38 0.9500 . ?
C46 C48 1.4670(16) . ?
C49 C33 1.3881(15) . ?
B52 H52 1.1200 . ?
B52 B60 1.7659(18) . ?
B52 B58 1.7777(17) . ?
B53 H53 1.1200 . ?
B53 B57 1.7719(17) . ?
B53 B59 1.7767(18) . ?
B53 B54 1.7842(18) . ?
B53 B58 1.7729(18) . ?
C35 H35 0.9500 . ?
C35 C33 1.3907(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C33 H33 0.9500 . ?
C61 H61 0.9500 . ?
B57 H57 1.1200 . ?
B57 B59 1.7700(18) . ?
B57 B56 1.7797(17) . ?
B59 H59 1.1200 . ?
B59 B54 1.7847(19) . ?
B59 B56 1.7770(18) . ?
B59 B55 1.7902(19) . ?
B54 H54 1.1200 . ?
B54 B60 1.7896(18) . ?
B54 B58 1.7739(18) . ?
B54 B55 1.7818(18) . ?
B60 H60 1.1200 . ?
B60 B58 1.7787(17) . ?
B60 B55 1.7903(19) . ?
B58 H58 1.1200 . ?
B56 H56 1.1200 . ?
B56 B55 1.7810(19) . ?
B55 H55 1.1200 . ?

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
C14 O32 C31 116.87(8) . . ?
C17 O1 C3 117.37(8) . . ?
C6 C8 H8 119.6 . . ?
C11 C8 H8 119.6 . . ?
C11 C8 C6 120.79(10) . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C17 119.66(10) . . ?
C17 C15 H15 120.2 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C18 121.35(10) . . ?
C18 C16 H16 119.3 . . ?
O1 C17 C15 124.72(10) . . ?
O1 C17 C30 115.52(9) . . ?
C15 C17 C30 119.76(10) . . ?
C18 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C18 120.77(10) . . ?
C8 C6 C4 120.02(10) . . ?
C9 C6 C8 118.41(10) . . ?
C9 C6 C4 121.57(10) . . ?
O1 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
O1 C3 C5 111.28(9) . . ?
H3A C3 H3B 108.0 . . ?
C5 C3 H3A 109.4 . . ?
C5 C3 H3B 109.4 . . ?
O32 C31 H31A 109.5 . . ?
O32 C31 H31B 109.5 . . ?
O32 C31 C13 110.76(9) . . ?
H31A C31 H31B 108.1 . . ?
C13 C31 H31A 109.5 . . ?
C13 C31 H31B 109.5 . . ?
C10 C13 C31 171.28(12) . . ?
C6 C9 H9 119.4 . . ?
C12 C9 C6 121.14(10) . . ?
C12 C9 H9 119.4 . . ?
O32 C14 C12 124.26(10) . . ?
O32 C14 C11 115.89(9) . . ?
C12 C14 C11 119.84(10) . . ?
C16 C18 C29 118.21(10) . . ?
C16 C18 C2 121.82(9) . . ?
C29 C18 C2 119.96(10) . . ?
C5 C7 C10 173.48(12) . . ?
C9 C12 C14 119.72(10) . . ?
C9 C12 H12 120.1 . . ?
C14 C12 H12 120.1 . . ?
C13 C10 C7 173.58(12) . . ?
C18 C2 C4 118.08(8) . . ?
C18 C2 B22 123.31(9) . . ?
C18 C2 B24 116.09(9) . . ?
C18 C2 B23 119.45(9) . . ?
C18 C2 B26 121.40(9) . . ?
C4 C2 B24 59.87(6) . . ?
B22 C2 C4 109.91(8) . . ?
B22 C2 B24 113.06(9) . . ?
B22 C2 B23 62.08(7) . . ?
B23 C2 C4 60.49(6) . . ?
B23 C2 B24 111.56(8) . . ?
B26 C2 C4 109.42(8) . . ?
B26 C2 B22 62.37(7) . . ?
B26 C2 B24 62.19(7) . . ?
B26 C2 B23 112.71(9) . . ?
C6 C4 C2 118.93(8) . . ?
C6 C4 B24 119.36(9) . . ?
C6 C4 B23 116.86(9) . . ?
C6 C4 B19 122.24(9) . . ?
C6 C4 B27 120.85(9) . . ?
C2 C4 B24 60.37(6) . . ?
C2 C4 B23 59.75(6) . . ?
B24 C4 B23 111.36(8) . . ?
B19 C4 C2 110.00(8) . . ?
B19 C4 B24 62.20(7) . . ?
B19 C4 B23 113.18(9) . . ?
B27 C4 C2 109.47(8) . . ?
B27 C4 B24 112.96(8) . . ?
B27 C4 B23 62.17(7) . . ?
B27 C4 B19 62.63(7) . . ?
C8 C11 C14 120.08(10) . . ?
C8 C11 H11 120.0 . . ?
C14 C11 H11 120.0 . . ?
C7 C5 C3 170.03(12) . . ?
C2 B22 H22 124.0 . . ?
C2 B22 B23 59.09(7) . . ?
C2 B22 B28 105.81(8) . . ?
C2 B22 B21 105.45(9) . . ?
C2 B22 B26 58.43(7) . . ?
B23 B22 H22 122.0 . . ?
B23 B22 B28 59.76(7) . . ?
B23 B22 B21 107.73(9) . . ?
B28 B22 H22 121.9 . . ?
B28 B22 B21 60.34(8) . . ?
B21 B22 H22 122.1 . . ?
B26 B22 H22 122.1 . . ?
B26 B22 B23 107.12(9) . . ?
B26 B22 B28 107.93(9) . . ?
B26 B22 B21 59.91(7) . . ?
C2 B24 H24 123.2 . . ?
C2 B24 B19 106.59(9) . . ?
C2 B24 B25 105.64(9) . . ?
C2 B24 B26 58.09(7) . . ?
C4 B24 C2 59.76(6) . . ?
C4 B24 H24 123.2 . . ?
C4 B24 B19 58.52(7) . . ?
C4 B24 B25 105.71(9) . . ?
C4 B24 B26 106.09(9) . . ?
B19 B24 H24 121.8 . . ?
B19 B24 B26 108.13(9) . . ?
B25 B24 H24 122.6 . . ?
B25 B24 B19 60.17(7) . . ?
B25 B24 B26 60.16(7) . . ?
B26 B24 H24 122.2 . . ?
C2 B23 C4 59.76(6) . . ?
C2 B23 B22 58.83(7) . . ?
C2 B23 H23 123.0 . . ?
C2 B23 B27 106.17(9) . . ?
C2 B23 B28 105.94(9) . . ?
C4 B23 B22 106.76(9) . . ?
C4 B23 H23 123.3 . . ?
C4 B23 B27 58.01(7) . . ?
C4 B23 B28 105.52(9) . . ?
B22 B23 H23 121.7 . . ?
B22 B23 B27 108.20(9) . . ?
B27 B23 H23 122.3 . . ?
B28 B23 B22 60.19(7) . . ?
B28 B23 H23 122.7 . . ?
B28 B23 B27 60.10(7) . . ?
C4 B19 B24 59.28(7) . . ?
C4 B19 H19 123.8 . . ?
C4 B19 B25 105.91(8) . . ?
C4 B19 B27 58.45(7) . . ?
C4 B19 B20 105.64(9) . . ?
B24 B19 H19 121.9 . . ?
B24 B19 B25 59.66(7) . . ?
B24 B19 B20 107.78(9) . . ?
B25 B19 H19 122.0 . . ?
B25 B19 B20 60.35(8) . . ?
B27 B19 B24 107.25(9) . . ?
B27 B19 H19 122.0 . . ?
B27 B19 B25 107.95(9) . . ?
B27 B19 B20 59.99(8) . . ?
B20 B19 H19 122.0 . . ?
C17 C30 H30 119.9 . . ?
C29 C30 C17 120.24(10) . . ?
C29 C30 H30 119.9 . . ?
B24 B25 B19 60.17(7) . . ?
B24 B25 H25 121.6 . . ?
B24 B25 B21 107.91(9) . . ?
B24 B25 B26 60.19(7) . . ?
B24 B25 B20 107.84(9) . . ?
B19 B25 H25 121.6 . . ?
B19 B25 B21 107.87(9) . . ?
B19 B25 B26 108.15(9) . . ?
B19 B25 B20 59.92(7) . . ?
B21 B25 H25 122.0 . . ?
B26 B25 H25 121.8 . . ?
B26 B25 B21 59.68(7) . . ?
B26 B25 B20 107.43(9) . . ?
B20 B25 H25 122.1 . . ?
B20 B25 B21 59.71(8) . . ?
C4 B27 B23 59.82(7) . . ?
C4 B27 B19 58.91(7) . . ?
C4 B27 H27 123.4 . . ?
C4 B27 B28 106.68(9) . . ?
C4 B27 B20 106.09(9) . . ?
B23 B27 H27 121.5 . . ?
B23 B27 B20 108.16(9) . . ?
B19 B27 B23 108.29(9) . . ?
B19 B27 H27 121.4 . . ?
B19 B27 B28 108.79(9) . . ?
B19 B27 B20 60.11(8) . . ?
B28 B27 B23 59.77(7) . . ?
B28 B27 H27 121.6 . . ?
B28 B27 B20 60.59(8) . . ?
B20 B27 H27 122.0 . . ?
B22 B28 H28 121.6 . . ?
B22 B28 B21 59.91(7) . . ?
B22 B28 B20 107.82(10) . . ?
B23 B28 B22 60.05(7) . . ?
B23 B28 B27 60.13(7) . . ?
B23 B28 H28 121.8 . . ?
B23 B28 B21 107.62(9) . . ?
B23 B28 B20 107.78(9) . . ?
B27 B28 B22 108.12(9) . . ?
B27 B28 H28 121.8 . . ?
B27 B28 B21 107.39(10) . . ?
B27 B28 B20 59.74(7) . . ?
B21 B28 H28 122.2 . . ?
B21 B28 B20 59.63(8) . . ?
B20 B28 H28 122.0 . . ?
B22 B21 B25 107.92(9) . . ?
B22 B21 B28 59.74(7) . . ?
B22 B21 H21 121.7 . . ?
B25 B21 H21 121.7 . . ?
B28 B21 B25 108.00(9) . . ?
B28 B21 H21 121.9 . . ?
B26 B21 B22 59.83(7) . . ?
B26 B21 B25 59.78(7) . . ?
B26 B21 B28 107.39(9) . . ?
B26 B21 H21 122.1 . . ?
B26 B21 B20 107.80(9) . . ?
B20 B21 B22 108.22(9) . . ?
B20 B21 B25 60.07(8) . . ?
B20 B21 B28 60.30(8) . . ?
B20 B21 H21 121.5 . . ?
C2 B26 B22 59.20(7) . . ?
C2 B26 B24 59.72(7) . . ?
C2 B26 B25 106.51(8) . . ?
C2 B26 B21 106.32(9) . . ?
C2 B26 H26 123.3 . . ?
B22 B26 B24 108.51(9) . . ?
B22 B26 B25 108.87(9) . . ?
B22 B26 B21 60.26(7) . . ?
B22 B26 H26 121.2 . . ?
B24 B26 H26 121.5 . . ?
B25 B26 B24 59.65(7) . . ?
B25 B26 H26 121.7 . . ?
B21 B26 B24 108.16(9) . . ?
B21 B26 B25 60.54(8) . . ?
B21 B26 H26 121.9 . . ?
B19 B20 B25 59.73(7) . . ?
B19 B20 B28 107.87(9) . . ?
B19 B20 B21 108.13(9) . . ?
B19 B20 H20 121.7 . . ?
B25 B20 B28 107.94(9) . . ?
B25 B20 H20 121.9 . . ?
B27 B20 B19 59.89(7) . . ?
B27 B20 B25 107.38(9) . . ?
B27 B20 B28 59.67(7) . . ?
B27 B20 B21 107.68(9) . . ?
B27 B20 H20 122.2 . . ?
B28 B20 H20 121.8 . . ?
B21 B20 B25 60.22(8) . . ?
B21 B20 B28 60.07(8) . . ?
B21 B20 H20 121.6 . . ?
C36 O63 C64 117.63(8) . . ?
C34 O50 C48 116.74(9) . . ?
O63 C36 C37 124.76(10) . . ?
O63 C36 C38 115.30(9) . . ?
C38 C36 C37 119.93(10) . . ?
C38 C41 H41 119.6 . . ?
C38 C41 C43 120.80(10) . . ?
C43 C41 H41 119.6 . . ?
C46 C44 C42 174.24(12) . . ?
C47 C45 B52 60.01(6) . . ?
C47 C45 B57 60.42(6) . . ?
C43 C45 C47 117.57(8) . . ?
C43 C45 B52 115.20(9) . . ?
C43 C45 B53 124.35(9) . . ?
C43 C45 B57 120.03(9) . . ?
C43 C45 B58 121.46(9) . . ?
B53 C45 C47 109.66(8) . . ?
B53 C45 B52 112.90(8) . . ?
B53 C45 B57 61.91(7) . . ?
B57 C45 B52 111.58(8) . . ?
B58 C45 C47 109.37(8) . . ?
B58 C45 B52 62.13(7) . . ?
B58 C45 B53 62.26(7) . . ?
B58 C45 B57 112.49(9) . . ?
C45 C47 B52 60.36(6) . . ?
C45 C47 B57 59.85(6) . . ?
B51 C47 C45 110.07(8) . . ?
B51 C47 B52 62.13(7) . . ?
B51 C47 B57 113.32(9) . . ?
C49 C47 C45 119.12(8) . . ?
C49 C47 B51 121.78(9) . . ?
C49 C47 B52 119.21(9) . . ?
C49 C47 B57 117.18(9) . . ?
C49 C47 B56 120.53(9) . . ?
B52 C47 B57 111.39(8) . . ?
B56 C47 C45 109.85(8) . . ?
B56 C47 B51 62.76(7) . . ?
B56 C47 B52 113.14(9) . . ?
B56 C47 B57 62.34(7) . . ?
C49 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C49 121.07(10) . . ?
O63 C64 H64A 109.4 . . ?
O63 C64 H64B 109.4 . . ?
O63 C64 C39 111.36(9) . . ?
H64A C64 H64B 108.0 . . ?
C39 C64 H64A 109.4 . . ?
C39 C64 H64B 109.4 . . ?
C36 C37 H37 120.2 . . ?
C40 C37 C36 119.52(10) . . ?
C40 C37 H37 120.2 . . ?
C39 C42 C44 173.57(12) . . ?
C37 C40 H40 119.4 . . ?
C37 C40 C43 121.21(10) . . ?
C43 C40 H40 119.4 . . ?
C47 B51 H51 123.9 . . ?
C47 B51 B52 59.39(7) . . ?
C47 B51 B60 105.97(8) . . ?
C47 B51 B56 58.37(7) . . ?
C47 B51 B55 105.61(9) . . ?
B52 B51 H51 121.8 . . ?
B52 B51 B56 107.39(8) . . ?
B52 B51 B55 107.93(9) . . ?
B60 B51 H51 121.9 . . ?
B60 B51 B52 59.66(7) . . ?
B60 B51 B56 108.16(9) . . ?
B60 B51 B55 60.49(7) . . ?
B56 B51 H51 121.9 . . ?
B56 B51 B55 60.06(7) . . ?
B55 B51 H51 122.0 . . ?
C42 C39 C64 170.97(12) . . ?
O50 C34 C35 124.07(10) . . ?
O50 C34 C61 116.05(10) . . ?
C35 C34 C61 119.87(10) . . ?
C36 C38 H38 119.9 . . ?
C41 C38 C36 120.15(10) . . ?
C41 C38 H38 119.9 . . ?
C41 C43 C45 119.30(10) . . ?
C40 C43 C41 118.37(10) . . ?
C40 C43 C45 122.32(9) . . ?
C44 C46 C48 170.14(12) . . ?
C62 C49 C47 119.82(10) . . ?
C33 C49 C47 121.92(10) . . ?
C33 C49 C62 118.26(10) . . ?
C45 B52 B51 106.58(8) . . ?
C45 B52 H52 123.1 . . ?
C45 B52 B60 105.84(8) . . ?
C45 B52 B58 58.22(6) . . ?
C47 B52 C45 59.63(6) . . ?
C47 B52 B51 58.48(7) . . ?
C47 B52 H52 123.4 . . ?
C47 B52 B60 105.61(9) . . ?
C47 B52 B58 105.97(8) . . ?
B51 B52 H52 121.9 . . ?
B51 B52 B58 108.12(9) . . ?
B60 B52 B51 60.10(7) . . ?
B60 B52 H52 122.6 . . ?
B60 B52 B58 60.26(7) . . ?
B58 B52 H52 122.2 . . ?
C45 B53 H53 123.9 . . ?
C45 B53 B57 59.17(7) . . ?
C45 B53 B59 105.84(8) . . ?
C45 B53 B54 105.46(8) . . ?
C45 B53 B58 58.57(7) . . ?
B57 B53 H53 121.8 . . ?
B57 B53 B59 59.84(7) . . ?
B57 B53 B54 107.72(9) . . ?
B57 B53 B58 107.31(8) . . ?
B59 B53 H53 122.0 . . ?
B59 B53 B54 60.16(7) . . ?
B54 B53 H53 122.2 . . ?
B58 B53 H53 122.0 . . ?
B58 B53 B59 107.78(9) . . ?
B58 B53 B54 59.83(7) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C33 119.77(10) . . ?
C33 C35 H35 120.1 . . ?
O50 C48 C46 110.36(9) . . ?
O50 C48 H48A 109.6 . . ?
O50 C48 H48B 109.6 . . ?
C46 C48 H48A 109.6 . . ?
C46 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C49 C33 C35 121.18(10) . . ?
C49 C33 H33 119.4 . . ?
C35 C33 H33 119.4 . . ?
C62 C61 C34 119.85(10) . . ?
C62 C61 H61 120.1 . . ?
C34 C61 H61 120.1 . . ?
C45 B57 C47 59.73(6) . . ?
C45 B57 B53 58.92(7) . . ?
C45 B57 H57 123.0 . . ?
C45 B57 B59 105.94(9) . . ?
C45 B57 B56 106.28(8) . . ?
C47 B57 B53 106.75(8) . . ?
C47 B57 H57 123.4 . . ?
C47 B57 B59 105.31(9) . . ?
C47 B57 B56 57.97(6) . . ?
B53 B57 H57 121.6 . . ?
B53 B57 B56 108.37(9) . . ?
B59 B57 B53 60.21(7) . . ?
B59 B57 H57 122.8 . . ?
B59 B57 B56 60.08(7) . . ?
B56 B57 H57 122.2 . . ?
B53 B59 H59 121.5 . . ?
B53 B59 B54 60.13(7) . . ?
B53 B59 B56 108.28(9) . . ?
B53 B59 B55 108.20(9) . . ?
B57 B59 B53 59.95(7) . . ?
B57 B59 H59 121.7 . . ?
B57 B59 B54 107.78(9) . . ?
B57 B59 B56 60.23(7) . . ?
B57 B59 B55 108.05(9) . . ?
B54 B59 H59 122.0 . . ?
B54 B59 B55 59.79(7) . . ?
B56 B59 H59 121.7 . . ?
B56 B59 B54 107.70(9) . . ?
B56 B59 B55 59.90(7) . . ?
B55 B59 H59 121.7 . . ?
B53 B54 B59 59.71(7) . . ?
B53 B54 H54 121.8 . . ?
B53 B54 B60 107.90(9) . . ?
B59 B54 H54 121.9 . . ?
B59 B54 B60 107.97(9) . . ?
B60 B54 H54 121.7 . . ?
B58 B54 B53 59.77(7) . . ?
B58 B54 B59 107.38(9) . . ?
B58 B54 H54 122.0 . . ?
B58 B54 B60 59.89(7) . . ?
B58 B54 B55 108.02(9) . . ?
B55 B54 B53 108.23(9) . . ?
B55 B54 B59 60.26(7) . . ?
B55 B54 H54 121.4 . . ?
B55 B54 B60 60.17(7) . . ?
B51 B60 B54 107.82(9) . . ?
B51 B60 H60 121.6 . . ?
B51 B60 B58 108.17(9) . . ?
B51 B60 B55 59.93(7) . . ?
B52 B60 B51 60.23(7) . . ?
B52 B60 B54 107.87(9) . . ?
B52 B60 H60 121.5 . . ?
B52 B60 B58 60.20(7) . . ?
B52 B60 B55 107.94(9) . . ?
B54 B60 H60 122.0 . . ?
B54 B60 B55 59.70(7) . . ?
B58 B60 B54 59.62(7) . . ?
B58 B60 H60 121.9 . . ?
B58 B60 B55 107.44(9) . . ?
B55 B60 H60 122.0 . . ?
C45 B58 B52 59.65(7) . . ?
C45 B58 B53 59.17(7) . . ?
C45 B58 B54 106.38(9) . . ?
C45 B58 B60 106.41(8) . . ?
C45 B58 H58 123.3 . . ?
B52 B58 B60 59.54(7) . . ?
B52 B58 H58 121.6 . . ?
B53 B58 B52 108.41(8) . . ?
B53 B58 B54 60.40(7) . . ?
B53 B58 B60 108.89(9) . . ?
B53 B58 H58 121.1 . . ?
B54 B58 B52 108.05(8) . . ?
B54 B58 B60 60.50(7) . . ?
B54 B58 H58 121.8 . . ?
B60 B58 H58 121.8 . . ?
C47 B56 B51 58.88(7) . . ?
C47 B56 B57 59.69(7) . . ?
C47 B56 B59 106.34(8) . . ?
C47 B56 H56 123.5 . . ?
C47 B56 B55 105.97(9) . . ?
B51 B56 B57 108.06(9) . . ?
B51 B56 H56 121.6 . . ?
B51 B56 B55 60.01(7) . . ?
B57 B56 H56 121.5 . . ?
B57 B56 B55 108.02(9) . . ?
B59 B56 B51 108.35(9) . . ?
B59 B56 B57 59.69(7) . . ?
B59 B56 H56 121.9 . . ?
B59 B56 B55 60.42(7) . . ?
B55 B56 H56 122.0 . . ?
B51 B55 B59 107.71(9) . . ?
B51 B55 B54 107.88(9) . . ?
B51 B55 B60 59.58(7) . . ?
B51 B55 B56 59.94(7) . . ?
B51 B55 H55 121.9 . . ?
B59 B55 B60 107.70(9) . . ?
B59 B55 H55 121.9 . . ?
B54 B55 B59 59.95(7) . . ?
B54 B55 B60 60.13(7) . . ?
B54 B55 H55 121.7 . . ?
B60 B55 H55 122.0 . . ?
B56 B55 B59 59.68(7) . . ?
B56 B55 B54 107.65(9) . . ?
B56 B55 B60 107.34(9) . . ?
B56 B55 H55 122.1 . . ?

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
O32 C14 C12 C9 -179.71(10) . . . . ?
O32 C14 C11 C8 -179.27(9) . . . . ?
O1 C17 C30 C29 -179.47(9) . . . . ?
C8 C6 C9 C12 0.81(16) . . . . ?
C8 C6 C4 C2 -113.38(11) . . . . ?
C8 C6 C4 B24 176.33(9) . . . . ?
C8 C6 C4 B23 -44.80(13) . . . . ?
C8 C6 C4 B19 102.46(12) . . . . ?
C8 C6 C4 B27 27.31(15) . . . . ?
C15 C16 C18 C29 -0.27(16) . . . . ?
C15 C16 C18 C2 -179.84(10) . . . . ?
C15 C17 C30 C29 0.90(16) . . . . ?
C16 C15 C17 O1 -179.84(9) . . . . ?
C16 C15 C17 C30 -0.24(16) . . . . ?
C16 C18 C2 C4 60.33(13) . . . . ?
C16 C18 C2 B22 -83.98(13) . . . . ?
C16 C18 C2 B24 128.48(10) . . . . ?
C16 C18 C2 B23 -9.79(14) . . . . ?
C16 C18 C2 B26 -159.56(10) . . . . ?
C17 O1 C3 C5 -59.79(12) . . . . ?
C17 C15 C16 C18 -0.07(16) . . . . ?
C29 C18 C2 C4 -119.23(11) . . . . ?
C29 C18 C2 B22 96.45(13) . . . . ?
C29 C18 C2 B24 -51.08(13) . . . . ?
C29 C18 C2 B23 170.64(9) . . . . ?
C29 C18 C2 B26 20.87(15) . . . . ?
C6 C8 C11 C14 -1.22(16) . . . . ?
C6 C9 C12 C14 -0.75(16) . . . . ?
C6 C4 B24 C2 108.58(10) . . . . ?
C6 C4 B24 B19 -113.29(10) . . . . ?
C6 C4 B24 B25 -152.20(9) . . . . ?
C6 C4 B24 B26 144.98(9) . . . . ?
C6 C4 B23 C2 -109.42(10) . . . . ?
C6 C4 B23 B22 -146.17(9) . . . . ?
C6 C4 B23 B27 112.50(10) . . . . ?
C6 C4 B23 B28 150.91(9) . . . . ?
C6 C4 B19 B24 108.82(11) . . . . ?
C6 C4 B19 B25 147.54(10) . . . . ?
C6 C4 B19 B27 -110.86(11) . . . . ?
C6 C4 B19 B20 -149.49(10) . . . . ?
C6 C4 B27 B23 -106.24(11) . . . . ?
C6 C4 B27 B19 112.99(11) . . . . ?
C6 C4 B27 B28 -144.78(10) . . . . ?
C6 C4 B27 B20 151.78(10) . . . . ?
C3 O1 C17 C15 -11.08(15) . . . . ?
C3 O1 C17 C30 169.31(9) . . . . ?
C31 O32 C14 C12 -18.44(15) . . . . ?
C31 O32 C14 C11 162.14(9) . . . . ?
C9 C6 C4 C2 66.09(13) . . . . ?
C9 C6 C4 B24 -4.21(15) . . . . ?
C9 C6 C4 B23 134.66(10) . . . . ?
C9 C6 C4 B19 -78.07(13) . . . . ?
C9 C6 C4 B27 -153.22(10) . . . . ?
C14 O32 C31 C13 -61.61(12) . . . . ?
C18 C29 C30 C17 -1.26(16) . . . . ?
C18 C2 C4 C6 -3.80(14) . . . . ?
C18 C2 C4 B24 105.47(10) . . . . ?
C18 C2 C4 B23 -109.77(10) . . . . ?
C18 C2 C4 B19 144.40(9) . . . . ?
C18 C2 C4 B27 -148.57(9) . . . . ?
C18 C2 B22 B23 108.51(11) . . . . ?
C18 C2 B22 B28 147.29(10) . . . . ?
C18 C2 B22 B21 -149.79(10) . . . . ?
C18 C2 B22 B26 -111.08(11) . . . . ?
C18 C2 B24 C4 -108.77(10) . . . . ?
C18 C2 B24 B19 -145.21(9) . . . . ?
C18 C2 B24 B25 151.89(9) . . . . ?
C18 C2 B24 B26 113.43(10) . . . . ?
C18 C2 B23 C4 107.55(10) . . . . ?
C18 C2 B23 B22 -114.49(10) . . . . ?
C18 C2 B23 B27 143.70(9) . . . . ?
C18 C2 B23 B28 -153.50(9) . . . . ?
C18 C2 B26 B22 113.99(11) . . . . ?
C18 C2 B26 B24 -105.11(11) . . . . ?
C18 C2 B26 B25 -143.53(10) . . . . ?
C18 C2 B26 B21 153.06(9) . . . . ?
C12 C14 C11 C8 1.28(16) . . . . ?
C2 C4 B24 B19 138.13(9) . . . . ?
C2 C4 B24 B25 99.22(9) . . . . ?
C2 C4 B24 B26 36.40(7) . . . . ?
C2 C4 B23 B22 -36.75(8) . . . . ?
C2 C4 B23 B27 -138.09(9) . . . . ?
C2 C4 B23 B28 -99.67(9) . . . . ?
C2 C4 B19 B24 -38.13(8) . . . . ?
C2 C4 B19 B25 0.58(11) . . . . ?
C2 C4 B19 B27 102.18(9) . . . . ?
C2 C4 B19 B20 63.56(10) . . . . ?
C2 C4 B27 B23 37.74(8) . . . . ?
C2 C4 B27 B19 -103.03(9) . . . . ?
C2 C4 B27 B28 -0.80(11) . . . . ?
C2 C4 B27 B20 -64.24(10) . . . . ?
C2 B22 B23 C4 37.17(8) . . . . ?
C2 B22 B23 B27 98.26(9) . . . . ?
C2 B22 B23 B28 135.77(9) . . . . ?
C2 B22 B28 B23 -38.46(8) . . . . ?
C2 B22 B28 B27 -0.96(12) . . . . ?
C2 B22 B28 B21 99.06(9) . . . . ?
C2 B22 B28 B20 62.19(11) . . . . ?
C2 B22 B21 B25 1.13(11) . . . . ?
C2 B22 B21 B28 -99.66(9) . . . . ?
C2 B22 B21 B26 38.01(8) . . . . ?
C2 B22 B21 B20 -62.41(11) . . . . ?
C2 B22 B26 B24 -35.05(8) . . . . ?
C2 B22 B26 B25 -98.39(9) . . . . ?
C2 B22 B26 B21 -135.84(9) . . . . ?
C2 B24 B19 C4 36.99(8) . . . . ?
C2 B24 B19 B25 -98.83(9) . . . . ?
C2 B24 B19 B27 2.25(11) . . . . ?
C2 B24 B19 B20 -60.98(11) . . . . ?
C2 B24 B25 B19 100.44(9) . . . . ?
C2 B24 B25 B21 -0.30(11) . . . . ?
C2 B24 B25 B26 -37.50(8) . . . . ?
C2 B24 B25 B20 62.77(10) . . . . ?
C2 B24 B26 B22 34.84(8) . . . . ?
C2 B24 B26 B25 136.33(9) . . . . ?
C2 B24 B26 B21 98.69(9) . . . . ?
C2 B23 B27 C4 -36.93(8) . . . . ?
C2 B23 B27 B19 -2.14(11) . . . . ?
C2 B23 B27 B28 99.39(9) . . . . ?
C2 B23 B27 B20 61.51(11) . . . . ?
C2 B23 B28 B22 38.37(8) . . . . ?
C2 B23 B28 B27 -99.77(9) . . . . ?
C2 B23 B28 B21 0.55(11) . . . . ?
C2 B23 B28 B20 -62.37(11) . . . . ?
C4 C6 C9 C12 -178.66(10) . . . . ?
C4 C2 B22 B23 -38.30(8) . . . . ?
C4 C2 B22 B28 0.48(11) . . . . ?
C4 C2 B22 B21 63.39(10) . . . . ?
C4 C2 B22 B26 102.10(9) . . . . ?
C4 C2 B24 B19 -36.44(8) . . . . ?
C4 C2 B24 B25 -99.34(9) . . . . ?
C4 C2 B24 B26 -137.80(9) . . . . ?
C4 C2 B23 B22 137.96(9) . . . . ?
C4 C2 B23 B27 36.15(7) . . . . ?
C4 C2 B23 B28 98.95(9) . . . . ?
C4 C2 B26 B22 -102.88(9) . . . . ?
C4 C2 B26 B24 38.02(8) . . . . ?
C4 C2 B26 B25 -0.40(11) . . . . ?
C4 C2 B26 B21 -63.81(10) . . . . ?
C4 B24 B19 B25 -135.82(9) . . . . ?
C4 B24 B19 B27 -34.74(8) . . . . ?
C4 B24 B19 B20 -97.97(10) . . . . ?
C4 B24 B25 B19 38.13(8) . . . . ?
C4 B24 B25 B21 -62.61(10) . . . . ?
C4 B24 B25 B26 -99.82(9) . . . . ?
C4 B24 B25 B20 0.46(11) . . . . ?
C4 B24 B26 C2 -37.15(7) . . . . ?
C4 B24 B26 B22 -2.31(11) . . . . ?
C4 B24 B26 B25 99.18(9) . . . . ?
C4 B24 B26 B21 61.54(11) . . . . ?
C4 B23 B27 B19 34.79(8) . . . . ?
C4 B23 B27 B28 136.32(9) . . . . ?
C4 B23 B27 B20 98.44(10) . . . . ?
C4 B23 B28 B22 100.70(9) . . . . ?
C4 B23 B28 B27 -37.44(8) . . . . ?
C4 B23 B28 B21 62.89(10) . . . . ?
C4 B23 B28 B20 -0.03(11) . . . . ?
C4 B19 B25 B24 -38.53(8) . . . . ?
C4 B19 B25 B21 62.28(11) . . . . ?
C4 B19 B25 B26 -0.82(12) . . . . ?
C4 B19 B25 B20 99.22(10) . . . . ?
C4 B19 B27 B23 -35.16(8) . . . . ?
C4 B19 B27 B28 -98.57(9) . . . . ?
C4 B19 B27 B20 -136.04(9) . . . . ?
C4 B19 B20 B25 -99.68(9) . . . . ?
C4 B19 B20 B27 37.90(8) . . . . ?
C4 B19 B20 B28 1.06(12) . . . . ?
C4 B19 B20 B21 -62.45(11) . . . . ?
C4 B27 B28 B22 1.09(12) . . . . ?
C4 B27 B28 B23 38.56(8) . . . . ?
C4 B27 B28 B21 -62.16(11) . . . . ?
C4 B27 B28 B20 -99.40(10) . . . . ?
C4 B27 B20 B19 -38.22(8) . . . . ?
C4 B27 B20 B25 -0.60(11) . . . . ?
C4 B27 B20 B28 100.39(9) . . . . ?
C4 B27 B20 B21 62.88(11) . . . . ?
C11 C8 C6 C9 0.17(16) . . . . ?
C11 C8 C6 C4 179.65(10) . . . . ?
C11 C14 C12 C9 -0.31(16) . . . . ?
B22 C2 C4 C6 144.97(9) . . . . ?
B22 C2 C4 B24 -105.76(9) . . . . ?
B22 C2 C4 B23 39.00(8) . . . . ?
B22 C2 C4 B19 -66.83(11) . . . . ?
B22 C2 C4 B27 0.20(11) . . . . ?
B22 C2 B24 C4 100.41(9) . . . . ?
B22 C2 B24 B19 63.97(11) . . . . ?
B22 C2 B24 B25 1.07(11) . . . . ?
B22 C2 B24 B26 -37.39(9) . . . . ?
B22 C2 B23 C4 -137.96(9) . . . . ?
B22 C2 B23 B27 -101.81(9) . . . . ?
B22 C2 B23 B28 -39.01(8) . . . . ?
B22 C2 B26 B24 140.90(9) . . . . ?
B22 C2 B26 B25 102.48(10) . . . . ?
B22 C2 B26 B21 39.07(8) . . . . ?
B22 B23 B27 C4 -98.77(9) . . . . ?
B22 B23 B27 B19 -63.98(11) . . . . ?
B22 B23 B27 B28 37.55(9) . . . . ?
B22 B23 B27 B20 -0.33(12) . . . . ?
B22 B23 B28 B27 -138.14(10) . . . . ?
B22 B23 B28 B21 -37.81(8) . . . . ?
B22 B23 B28 B20 -100.74(10) . . . . ?
B22 B28 B21 B25 -100.66(10) . . . . ?
B22 B28 B21 B26 -37.59(8) . . . . ?
B22 B28 B21 B20 -138.55(9) . . . . ?
B22 B28 B20 B19 -64.06(11) . . . . ?
B22 B28 B20 B25 -0.95(12) . . . . ?
B22 B28 B20 B27 -100.99(10) . . . . ?
B22 B28 B20 B21 36.99(8) . . . . ?
B22 B21 B26 C2 -38.57(8) . . . . ?
B22 B21 B26 B24 -101.39(9) . . . . ?
B22 B21 B26 B25 -138.64(9) . . . . ?
B22 B21 B20 B19 63.60(12) . . . . ?
B22 B21 B20 B25 100.62(10) . . . . ?
B22 B21 B20 B27 0.31(13) . . . . ?
B22 B21 B20 B28 -37.01(9) . . . . ?
B24 C2 C4 C6 -109.27(10) . . . . ?
B24 C2 C4 B23 144.76(9) . . . . ?
B24 C2 C4 B19 38.93(8) . . . . ?
B24 C2 C4 B27 105.96(9) . . . . ?
B24 C2 B22 B23 -103.09(9) . . . . ?
B24 C2 B22 B28 -64.31(11) . . . . ?
B24 C2 B22 B21 -1.39(11) . . . . ?
B24 C2 B22 B26 37.32(8) . . . . ?
B24 C2 B23 C4 -32.46(8) . . . . ?
B24 C2 B23 B22 105.50(9) . . . . ?
B24 C2 B23 B27 3.69(11) . . . . ?
B24 C2 B23 B28 66.49(10) . . . . ?
B24 C2 B26 B22 -140.90(9) . . . . ?
B24 C2 B26 B25 -38.43(9) . . . . ?
B24 C2 B26 B21 -101.83(9) . . . . ?
B24 C4 B23 C2 32.59(8) . . . . ?
B24 C4 B23 B22 -4.16(11) . . . . ?
B24 C4 B23 B27 -105.50(9) . . . . ?
B24 C4 B23 B28 -67.08(10) . . . . ?
B24 C4 B19 B25 38.71(8) . . . . ?
B24 C4 B19 B27 140.31(9) . . . . ?
B24 C4 B19 B20 101.69(9) . . . . ?
B24 C4 B27 B23 102.92(9) . . . . ?
B24 C4 B27 B19 -37.84(8) . . . . ?
B24 C4 B27 B28 64.39(11) . . . . ?
B24 C4 B27 B20 0.94(11) . . . . ?
B24 B19 B25 B21 100.81(10) . . . . ?
B24 B19 B25 B26 37.71(9) . . . . ?
B24 B19 B25 B20 137.76(9) . . . . ?
B24 B19 B27 C4 35.09(8) . . . . ?
B24 B19 B27 B23 -0.07(11) . . . . ?
B24 B19 B27 B28 -63.48(11) . . . . ?
B24 B19 B27 B20 -100.95(9) . . . . ?
B24 B19 B20 B25 -37.54(8) . . . . ?
B24 B19 B20 B27 100.04(9) . . . . ?
B24 B19 B20 B28 63.21(11) . . . . ?
B24 B19 B20 B21 -0.31(12) . . . . ?
B24 B25 B21 B22 -0.52(12) . . . . ?
B24 B25 B21 B28 62.62(11) . . . . ?
B24 B25 B21 B26 -37.43(8) . . . . ?
B24 B25 B21 B20 100.60(10) . . . . ?
B24 B25 B26 C2 38.46(8) . . . . ?
B24 B25 B26 B22 100.87(9) . . . . ?
B24 B25 B26 B21 138.20(9) . . . . ?
B24 B25 B20 B19 37.78(8) . . . . ?
B24 B25 B20 B27 0.09(12) . . . . ?
B24 B25 B20 B28 -62.86(11) . . . . ?
B24 B25 B20 B21 -100.73(10) . . . . ?
B23 C2 C4 C6 105.97(10) . . . . ?
B23 C2 C4 B24 -144.76(9) . . . . ?
B23 C2 C4 B19 -105.83(9) . . . . ?
B23 C2 C4 B27 -38.80(8) . . . . ?
B23 C2 B22 B28 38.78(8) . . . . ?
B23 C2 B22 B21 101.70(9) . . . . ?
B23 C2 B22 B26 140.40(9) . . . . ?
B23 C2 B24 C4 32.68(8) . . . . ?
B23 C2 B24 B19 -3.76(11) . . . . ?
B23 C2 B24 B25 -66.66(10) . . . . ?
B23 C2 B24 B26 -105.12(9) . . . . ?
B23 C2 B26 B22 -37.63(8) . . . . ?
B23 C2 B26 B24 103.28(9) . . . . ?
B23 C2 B26 B25 64.85(11) . . . . ?
B23 C2 B26 B21 1.44(11) . . . . ?
B23 C4 B24 C2 -32.36(8) . . . . ?
B23 C4 B24 B19 105.77(9) . . . . ?
B23 C4 B24 B25 66.86(10) . . . . ?
B23 C4 B24 B26 4.04(11) . . . . ?
B23 C4 B19 B24 -102.83(9) . . . . ?
B23 C4 B19 B25 -64.12(11) . . . . ?
B23 C4 B19 B27 37.48(8) . . . . ?
B23 C4 B19 B20 -1.14(11) . . . . ?
B23 C4 B27 B19 -140.76(9) . . . . ?
B23 C4 B27 B28 -38.53(9) . . . . ?
B23 C4 B27 B20 -101.98(9) . . . . ?
B23 B22 B28 B27 37.51(9) . . . . ?
B23 B22 B28 B21 137.52(9) . . . . ?
B23 B22 B28 B20 100.65(10) . . . . ?
B23 B22 B21 B25 63.02(11) . . . . ?
B23 B22 B21 B28 -37.77(8) . . . . ?
B23 B22 B21 B26 99.90(9) . . . . ?
B23 B22 B21 B20 -0.52(12) . . . . ?
B23 B22 B26 C2 34.91(8) . . . . ?
B23 B22 B26 B24 -0.15(11) . . . . ?
B23 B22 B26 B25 -63.49(11) . . . . ?
B23 B22 B26 B21 -100.94(9) . . . . ?
B23 B27 B28 B22 -37.47(9) . . . . ?
B23 B27 B28 B21 -100.71(10) . . . . ?
B23 B27 B28 B20 -137.95(10) . . . . ?
B23 B27 B20 B19 -101.10(9) . . . . ?
B23 B27 B20 B25 -63.48(11) . . . . ?
B23 B27 B20 B28 37.52(9) . . . . ?
B23 B27 B20 B21 0.01(12) . . . . ?
B23 B28 B21 B22 37.88(8) . . . . ?
B23 B28 B21 B25 -62.78(11) . . . . ?
B23 B28 B21 B26 0.29(12) . . . . ?
B23 B28 B21 B20 -100.67(10) . . . . ?
B23 B28 B20 B19 -0.64(12) . . . . ?
B23 B28 B20 B25 62.47(11) . . . . ?
B23 B28 B20 B27 -37.58(8) . . . . ?
B23 B28 B20 B21 100.40(10) . . . . ?
B19 C4 B24 C2 -138.13(9) . . . . ?
B19 C4 B24 B25 -38.91(8) . . . . ?
B19 C4 B24 B26 -101.73(9) . . . . ?
B19 C4 B23 C2 100.42(9) . . . . ?
B19 C4 B23 B22 63.67(11) . . . . ?
B19 C4 B23 B27 -37.67(9) . . . . ?
B19 C4 B23 B28 0.75(11) . . . . ?
B19 C4 B27 B23 140.76(9) . . . . ?
B19 C4 B27 B28 102.23(10) . . . . ?
B19 C4 B27 B20 38.78(8) . . . . ?
B19 B24 B25 B21 -100.74(10) . . . . ?
B19 B24 B25 B26 -137.94(10) . . . . ?
B19 B24 B25 B20 -37.67(9) . . . . ?
B19 B24 B26 C2 -98.63(9) . . . . ?
B19 B24 B26 B22 -63.79(11) . . . . ?
B19 B24 B26 B25 37.70(9) . . . . ?
B19 B24 B26 B21 0.06(12) . . . . ?
B19 B25 B21 B22 -64.09(11) . . . . ?
B19 B25 B21 B28 -0.95(12) . . . . ?
B19 B25 B21 B26 -100.99(9) . . . . ?
B19 B25 B21 B20 37.04(8) . . . . ?
B19 B25 B26 C2 0.76(12) . . . . ?
B19 B25 B26 B22 63.17(11) . . . . ?
B19 B25 B26 B24 -37.70(9) . . . . ?
B19 B25 B26 B21 100.50(10) . . . . ?
B19 B25 B20 B27 -37.69(8) . . . . ?
B19 B25 B20 B28 -100.64(10) . . . . ?
B19 B25 B20 B21 -138.51(9) . . . . ?
B19 B27 B28 B22 63.22(11) . . . . ?
B19 B27 B28 B23 100.69(9) . . . . ?
B19 B27 B28 B21 -0.02(12) . . . . ?
B19 B27 B28 B20 -37.26(9) . . . . ?
B19 B27 B20 B25 37.62(8) . . . . ?
B19 B27 B20 B28 138.61(9) . . . . ?
B19 B27 B20 B21 101.11(10) . . . . ?
C30 C29 C18 C16 0.93(16) . . . . ?
C30 C29 C18 C2 -179.49(9) . . . . ?
B25 B24 B19 C4 135.82(9) . . . . ?
B25 B24 B19 B27 101.08(10) . . . . ?
B25 B24 B19 B20 37.85(9) . . . . ?
B25 B24 B26 C2 -136.33(9) . . . . ?
B25 B24 B26 B22 -101.49(10) . . . . ?
B25 B24 B26 B21 -37.64(9) . . . . ?
B25 B19 B27 C4 98.00(9) . . . . ?
B25 B19 B27 B23 62.84(11) . . . . ?
B25 B19 B27 B28 -0.57(12) . . . . ?
B25 B19 B27 B20 -38.04(8) . . . . ?
B25 B19 B20 B27 137.58(9) . . . . ?
B25 B19 B20 B28 100.75(10) . . . . ?
B25 B19 B20 B21 37.23(9) . . . . ?
B25 B21 B26 C2 100.06(9) . . . . ?
B25 B21 B26 B22 138.64(9) . . . . ?
B25 B21 B26 B24 37.25(8) . . . . ?
B25 B21 B20 B19 -37.02(9) . . . . ?
B25 B21 B20 B27 -100.30(10) . . . . ?
B25 B21 B20 B28 -137.63(9) . . . . ?
B27 C4 B24 C2 -100.11(9) . . . . ?
B27 C4 B24 B19 38.02(9) . . . . ?
B27 C4 B24 B25 -0.89(11) . . . . ?
B27 C4 B24 B26 -63.71(11) . . . . ?
B27 C4 B23 C2 138.09(9) . . . . ?
B27 C4 B23 B22 101.34(9) . . . . ?
B27 C4 B23 B28 38.42(8) . . . . ?
B27 C4 B19 B24 -140.31(9) . . . . ?
B27 C4 B19 B25 -101.60(10) . . . . ?
B27 C4 B19 B20 -38.62(8) . . . . ?
B27 B23 B28 B22 138.14(10) . . . . ?
B27 B23 B28 B21 100.33(10) . . . . ?
B27 B23 B28 B20 37.41(9) . . . . ?
B27 B19 B25 B24 -99.88(9) . . . . ?
B27 B19 B25 B21 0.93(12) . . . . ?
B27 B19 B25 B26 -62.17(11) . . . . ?
B27 B19 B25 B20 37.88(8) . . . . ?
B27 B19 B20 B25 -137.58(9) . . . . ?
B27 B19 B20 B28 -36.84(9) . . . . ?
B27 B19 B20 B21 -100.35(10) . . . . ?
B27 B28 B21 B22 101.26(9) . . . . ?
B27 B28 B21 B25 0.60(12) . . . . ?
B27 B28 B21 B26 63.67(11) . . . . ?
B27 B28 B21 B20 -37.29(8) . . . . ?
B27 B28 B20 B19 36.94(8) . . . . ?
B27 B28 B20 B25 100.05(10) . . . . ?
B27 B28 B20 B21 137.98(9) . . . . ?
B28 B22 B23 C2 -135.77(9) . . . . ?
B28 B22 B23 C4 -98.60(9) . . . . ?
B28 B22 B23 B27 -37.51(9) . . . . ?
B28 B22 B21 B25 100.79(10) . . . . ?
B28 B22 B21 B26 137.67(9) . . . . ?
B28 B22 B21 B20 37.25(9) . . . . ?
B28 B22 B26 C2 97.89(9) . . . . ?
B28 B22 B26 B24 62.84(11) . . . . ?
B28 B22 B26 B25 -0.50(11) . . . . ?
B28 B22 B26 B21 -37.95(8) . . . . ?
B28 B23 B27 C4 -136.32(9) . . . . ?
B28 B23 B27 B19 -101.53(10) . . . . ?
B28 B23 B27 B20 -37.88(9) . . . . ?
B28 B27 B20 B19 -138.61(9) . . . . ?
B28 B27 B20 B25 -100.99(10) . . . . ?
B28 B27 B20 B21 -37.51(9) . . . . ?
B28 B21 B26 C2 -1.02(11) . . . . ?
B28 B21 B26 B22 37.55(8) . . . . ?
B28 B21 B26 B24 -63.83(11) . . . . ?
B28 B21 B26 B25 -101.08(10) . . . . ?
B28 B21 B20 B19 100.61(10) . . . . ?
B28 B21 B20 B25 137.63(9) . . . . ?
B28 B21 B20 B27 37.33(9) . . . . ?
B21 B22 B23 C2 -97.73(9) . . . . ?
B21 B22 B23 C4 -60.56(11) . . . . ?
B21 B22 B23 B27 0.52(12) . . . . ?
B21 B22 B23 B28 38.03(9) . . . . ?
B21 B22 B28 B23 -137.52(9) . . . . ?
B21 B22 B28 B27 -100.01(10) . . . . ?
B21 B22 B28 B20 -36.87(9) . . . . ?
B21 B22 B26 C2 135.84(9) . . . . ?
B21 B22 B26 B24 100.79(9) . . . . ?
B21 B22 B26 B25 37.45(8) . . . . ?
B21 B25 B26 C2 -99.74(9) . . . . ?
B21 B25 B26 B22 -37.33(8) . . . . ?
B21 B25 B26 B24 -138.20(9) . . . . ?
B21 B25 B20 B19 138.51(9) . . . . ?
B21 B25 B20 B27 100.81(10) . . . . ?
B21 B25 B20 B28 37.87(9) . . . . ?
B21 B28 B20 B19 -101.05(10) . . . . ?
B21 B28 B20 B25 -37.94(9) . . . . ?
B21 B28 B20 B27 -137.98(9) . . . . ?
B26 C2 C4 C6 -148.31(9) . . . . ?
B26 C2 C4 B24 -39.04(8) . . . . ?
B26 C2 C4 B23 105.71(9) . . . . ?
B26 C2 C4 B19 -0.12(11) . . . . ?
B26 C2 C4 B27 66.92(11) . . . . ?
B26 C2 B22 B23 -140.40(9) . . . . ?
B26 C2 B22 B28 -101.62(10) . . . . ?
B26 C2 B22 B21 -38.71(8) . . . . ?
B26 C2 B24 C4 137.80(9) . . . . ?
B26 C2 B24 B19 101.36(9) . . . . ?
B26 C2 B24 B25 38.46(8) . . . . ?
B26 C2 B23 C4 -100.22(9) . . . . ?
B26 C2 B23 B22 37.74(8) . . . . ?
B26 C2 B23 B27 -64.07(11) . . . . ?
B26 C2 B23 B28 -1.26(11) . . . . ?
B26 B22 B23 C2 -34.63(8) . . . . ?
B26 B22 B23 C4 2.54(11) . . . . ?
B26 B22 B23 B27 63.63(11) . . . . ?
B26 B22 B23 B28 101.14(10) . . . . ?
B26 B22 B28 B23 -99.76(9) . . . . ?
B26 B22 B28 B27 -62.25(11) . . . . ?
B26 B22 B28 B21 37.76(8) . . . . ?
B26 B22 B28 B20 0.89(12) . . . . ?
B26 B22 B21 B25 -36.88(8) . . . . ?
B26 B22 B21 B28 -137.67(9) . . . . ?
B26 B22 B21 B20 -100.42(10) . . . . ?
B26 B24 B19 C4 98.13(9) . . . . ?
B26 B24 B19 B25 -37.69(9) . . . . ?
B26 B24 B19 B27 63.39(11) . . . . ?
B26 B24 B19 B20 0.15(12) . . . . ?
B26 B24 B25 B19 137.94(10) . . . . ?
B26 B24 B25 B21 37.20(8) . . . . ?
B26 B24 B25 B20 100.27(10) . . . . ?
B26 B25 B21 B22 36.90(8) . . . . ?
B26 B25 B21 B28 100.05(10) . . . . ?
B26 B25 B21 B20 138.03(9) . . . . ?
B26 B25 B20 B19 101.27(9) . . . . ?
B26 B25 B20 B27 63.58(11) . . . . ?
B26 B25 B20 B28 0.64(12) . . . . ?
B26 B25 B20 B21 -37.23(8) . . . . ?
B26 B21 B20 B19 0.34(13) . . . . ?
B26 B21 B20 B25 37.36(9) . . . . ?
B26 B21 B20 B27 -62.94(12) . . . . ?
B26 B21 B20 B28 -100.27(10) . . . . ?
B20 B19 B25 B24 -137.76(9) . . . . ?
B20 B19 B25 B21 -36.95(9) . . . . ?
B20 B19 B25 B26 -100.05(10) . . . . ?
B20 B19 B27 C4 136.04(9) . . . . ?
B20 B19 B27 B23 100.88(10) . . . . ?
B20 B19 B27 B28 37.47(9) . . . . ?
B20 B25 B21 B22 -101.13(10) . . . . ?
B20 B25 B21 B28 -37.99(9) . . . . ?
B20 B25 B21 B26 -138.03(9) . . . . ?
B20 B25 B26 C2 -62.50(11) . . . . ?
B20 B25 B26 B22 -0.09(12) . . . . ?
B20 B25 B26 B24 -100.96(9) . . . . ?
B20 B25 B26 B21 37.24(9) . . . . ?
B20 B27 B28 B22 100.48(10) . . . . ?
B20 B27 B28 B23 137.95(10) . . . . ?
B20 B27 B28 B21 37.24(9) . . . . ?
B20 B28 B21 B22 138.55(9) . . . . ?
B20 B28 B21 B25 37.89(9) . . . . ?
B20 B28 B21 B26 100.96(10) . . . . ?
B20 B21 B26 C2 62.57(11) . . . . ?
B20 B21 B26 B22 101.14(10) . . . . ?
B20 B21 B26 B24 -0.25(12) . . . . ?
B20 B21 B26 B25 -37.50(9) . . . . ?
O63 C36 C37 C40 -179.50(9) . . . . ?
O63 C36 C38 C41 178.70(9) . . . . ?
O50 C34 C35 C33 178.96(10) . . . . ?
O50 C34 C61 C62 -179.56(10) . . . . ?
C36 O63 C64 C39 59.48(12) . . . . ?
C36 C37 C40 C43 0.08(16) . . . . ?
C45 C47 B51 B52 37.93(8) . . . . ?
C45 C47 B51 B60 -0.84(11) . . . . ?
C45 C47 B51 B56 -102.63(9) . . . . ?
C45 C47 B51 B55 -63.97(10) . . . . ?
C45 C47 C49 C62 106.33(11) . . . . ?
C45 C47 C49 C33 -73.93(13) . . . . ?
C45 C47 B52 B51 -138.37(9) . . . . ?
C45 C47 B52 B60 -99.49(9) . . . . ?
C45 C47 B52 B58 -36.61(7) . . . . ?
C45 C47 B57 B53 36.88(8) . . . . ?
C45 C47 B57 B59 99.78(9) . . . . ?
C45 C47 B57 B56 138.41(9) . . . . ?
C45 C47 B56 B51 102.97(9) . . . . ?
C45 C47 B56 B57 -37.61(8) . . . . ?
C45 C47 B56 B59 1.07(11) . . . . ?
C45 C47 B56 B55 64.25(10) . . . . ?
C45 B52 B60 B51 -100.31(9) . . . . ?
C45 B52 B60 B54 0.40(11) . . . . ?
C45 B52 B60 B58 37.56(8) . . . . ?
C45 B52 B60 B55 -62.67(10) . . . . ?
C45 B52 B58 B53 -34.84(8) . . . . ?
C45 B52 B58 B54 -98.80(9) . . . . ?
C45 B52 B58 B60 -136.38(9) . . . . ?
C45 B53 B57 C47 -37.24(8) . . . . ?
C45 B53 B57 B59 -135.60(9) . . . . ?
C45 B53 B57 B56 -98.32(9) . . . . ?
C45 B53 B59 B57 38.65(8) . . . . ?
C45 B53 B59 B54 -99.02(9) . . . . ?
C45 B53 B59 B56 1.32(12) . . . . ?
C45 B53 B59 B55 -62.11(11) . . . . ?
C45 B53 B54 B59 99.66(9) . . . . ?
C45 B53 B54 B60 -1.10(11) . . . . ?
C45 B53 B54 B58 -38.13(8) . . . . ?
C45 B53 B54 B55 62.54(11) . . . . ?
C45 B53 B58 B52 35.04(8) . . . . ?
C45 B53 B58 B54 135.79(9) . . . . ?
C45 B53 B58 B60 98.25(9) . . . . ?
C45 B57 B59 B53 -38.55(8) . . . . ?
C45 B57 B59 B54 -0.72(11) . . . . ?
C45 B57 B59 B56 99.90(9) . . . . ?
C45 B57 B59 B55 62.46(10) . . . . ?
C45 B57 B56 C47 36.67(8) . . . . ?
C45 B57 B56 B51 1.80(11) . . . . ?
C45 B57 B56 B59 -99.33(9) . . . . ?
C45 B57 B56 B55 -61.66(10) . . . . ?
C47 C45 C43 C41 121.02(10) . . . . ?
C47 C45 C43 C40 -57.96(13) . . . . ?
C47 C45 B52 B51 36.22(8) . . . . ?
C47 C45 B52 B60 99.08(9) . . . . ?
C47 C45 B52 B58 137.59(9) . . . . ?
C47 C45 B53 B57 38.29(8) . . . . ?
C47 C45 B53 B59 -0.68(11) . . . . ?
C47 C45 B53 B54 -63.41(10) . . . . ?
C47 C45 B53 B58 -102.12(9) . . . . ?
C47 C45 B57 B53 -137.86(9) . . . . ?
C47 C45 B57 B59 -98.70(9) . . . . ?
C47 C45 B57 B56 -35.89(8) . . . . ?
C47 C45 B58 B52 -38.26(8) . . . . ?
C47 C45 B58 B53 102.60(9) . . . . ?
C47 C45 B58 B54 63.40(10) . . . . ?
C47 C45 B58 B60 0.05(11) . . . . ?
C47 B51 B52 C45 -36.72(7) . . . . ?
C47 B51 B52 B60 -135.78(9) . . . . ?
C47 B51 B52 B58 -97.99(9) . . . . ?
C47 B51 B60 B52 38.64(8) . . . . ?
C47 B51 B60 B54 -62.17(10) . . . . ?
C47 B51 B60 B58 0.85(11) . . . . ?
C47 B51 B60 B55 -99.19(9) . . . . ?
C47 B51 B56 B57 35.21(8) . . . . ?
C47 B51 B56 B59 98.40(9) . . . . ?
C47 B51 B56 B55 136.02(9) . . . . ?
C47 B51 B55 B59 -0.72(11) . . . . ?
C47 B51 B55 B54 62.58(11) . . . . ?
C47 B51 B55 B60 99.80(9) . . . . ?
C47 B51 B55 B56 -37.87(8) . . . . ?
C47 C49 C33 C35 179.64(10) . . . . ?
C47 B52 B60 B51 -38.12(8) . . . . ?
C47 B52 B60 B54 62.60(10) . . . . ?
C47 B52 B60 B58 99.75(9) . . . . ?
C47 B52 B60 B55 -0.47(11) . . . . ?
C47 B52 B58 C45 37.25(7) . . . . ?
C47 B52 B58 B53 2.40(11) . . . . ?
C47 B52 B58 B54 -61.55(10) . . . . ?
C47 B52 B58 B60 -99.14(9) . . . . ?
C47 B57 B59 B53 -100.82(9) . . . . ?
C47 B57 B59 B54 -62.99(10) . . . . ?
C47 B57 B59 B56 37.63(8) . . . . ?
C47 B57 B59 B55 0.19(11) . . . . ?
C47 B57 B56 B51 -34.87(8) . . . . ?
C47 B57 B56 B59 -136.00(9) . . . . ?
C47 B57 B56 B55 -98.34(9) . . . . ?
C47 B56 B55 B51 38.19(8) . . . . ?
C47 B56 B55 B59 -100.02(9) . . . . ?
C47 B56 B55 B54 -62.66(11) . . . . ?
C47 B56 B55 B60 0.72(11) . . . . ?
C62 C49 C33 C35 -0.61(16) . . . . ?
C64 O63 C36 C37 11.54(15) . . . . ?
C64 O63 C36 C38 -168.59(9) . . . . ?
C37 C36 C38 C41 -1.43(16) . . . . ?
C37 C40 C43 C41 -0.01(15) . . . . ?
C37 C40 C43 C45 178.98(10) . . . . ?
B51 C47 C49 C62 -109.86(12) . . . . ?
B51 C47 C49 C33 69.89(14) . . . . ?
B51 C47 B52 C45 138.37(9) . . . . ?
B51 C47 B52 B60 38.89(8) . . . . ?
B51 C47 B52 B58 101.77(9) . . . . ?
B51 C47 B57 C45 -100.47(9) . . . . ?
B51 C47 B57 B53 -63.59(10) . . . . ?
B51 C47 B57 B59 -0.69(11) . . . . ?
B51 C47 B57 B56 37.94(9) . . . . ?
B51 C47 B56 B57 -140.58(9) . . . . ?
B51 C47 B56 B59 -101.90(9) . . . . ?
B51 C47 B56 B55 -38.72(8) . . . . ?
B51 B52 B60 B54 100.72(10) . . . . ?
B51 B52 B60 B58 137.87(9) . . . . ?
B51 B52 B60 B55 37.64(8) . . . . ?
B51 B52 B58 C45 98.66(9) . . . . ?
B51 B52 B58 B53 63.81(11) . . . . ?
B51 B52 B58 B54 -0.14(11) . . . . ?
B51 B52 B58 B60 -37.73(8) . . . . ?
B51 B60 B58 C45 -0.56(11) . . . . ?
B51 B60 B58 B52 37.80(8) . . . . ?
B51 B60 B58 B53 -62.92(11) . . . . ?
B51 B60 B58 B54 -100.42(10) . . . . ?
B51 B60 B55 B59 100.54(10) . . . . ?
B51 B60 B55 B54 138.41(9) . . . . ?
B51 B60 B55 B56 37.63(8) . . . . ?
B51 B56 B55 B59 -138.21(9) . . . . ?
B51 B56 B55 B54 -100.85(9) . . . . ?
B51 B56 B55 B60 -37.47(8) . . . . ?
C34 O50 C48 C46 61.69(12) . . . . ?
C34 C35 C33 C49 0.61(16) . . . . ?
C38 C36 C37 C40 0.64(16) . . . . ?
C38 C41 C43 C45 -179.80(9) . . . . ?
C38 C41 C43 C40 -0.78(16) . . . . ?
C43 C41 C38 C36 1.51(16) . . . . ?
C43 C45 C47 B51 -143.37(9) . . . . ?
C43 C45 C47 C49 4.34(13) . . . . ?
C43 C45 C47 B52 -104.67(10) . . . . ?
C43 C45 C47 B57 110.66(10) . . . . ?
C43 C45 C47 B56 149.35(9) . . . . ?
C43 C45 B52 C47 108.61(9) . . . . ?
C43 C45 B52 B51 144.82(9) . . . . ?
C43 C45 B52 B60 -152.31(9) . . . . ?
C43 C45 B52 B58 -113.81(10) . . . . ?
C43 C45 B53 B57 -108.81(11) . . . . ?
C43 C45 B53 B59 -147.77(10) . . . . ?
C43 C45 B53 B54 149.50(10) . . . . ?
C43 C45 B53 B58 110.78(11) . . . . ?
C43 C45 B57 C47 -106.66(10) . . . . ?
C43 C45 B57 B53 115.48(10) . . . . ?
C43 C45 B57 B59 154.64(9) . . . . ?
C43 C45 B57 B56 -142.55(9) . . . . ?
C43 C45 B58 B52 103.96(10) . . . . ?
C43 C45 B58 B53 -115.19(10) . . . . ?
C43 C45 B58 B54 -154.39(9) . . . . ?
C43 C45 B58 B60 142.26(9) . . . . ?
C49 C47 B51 B52 -108.77(11) . . . . ?
C49 C47 B51 B60 -147.53(9) . . . . ?
C49 C47 B51 B56 110.68(11) . . . . ?
C49 C47 B51 B55 149.34(9) . . . . ?
C49 C47 B52 C45 -108.86(10) . . . . ?
C49 C47 B52 B51 112.76(10) . . . . ?
C49 C47 B52 B60 151.65(9) . . . . ?
C49 C47 B52 B58 -145.47(9) . . . . ?
C49 C47 B57 C45 109.53(10) . . . . ?
C49 C47 B57 B53 146.41(9) . . . . ?
C49 C47 B57 B59 -150.69(9) . . . . ?
C49 C47 B57 B56 -112.06(10) . . . . ?
C49 C47 B56 B51 -112.59(10) . . . . ?
C49 C47 B56 B57 106.83(10) . . . . ?
C49 C47 B56 B59 145.51(10) . . . . ?
C49 C47 B56 B55 -151.31(9) . . . . ?
C49 C62 C61 C34 0.46(17) . . . . ?
B52 C45 C47 B51 -38.69(8) . . . . ?
B52 C45 C47 C49 109.01(10) . . . . ?
B52 C45 C47 B57 -144.66(9) . . . . ?
B52 C45 C47 B56 -105.97(9) . . . . ?
B52 C45 C43 C41 53.19(13) . . . . ?
B52 C45 C43 C40 -125.79(10) . . . . ?
B52 C45 B53 B57 103.12(9) . . . . ?
B52 C45 B53 B59 64.16(11) . . . . ?
B52 C45 B53 B54 1.43(11) . . . . ?
B52 C45 B53 B58 -37.29(8) . . . . ?
B52 C45 B57 C47 32.60(8) . . . . ?
B52 C45 B57 B53 -105.27(9) . . . . ?
B52 C45 B57 B59 -66.11(10) . . . . ?
B52 C45 B57 B56 -3.30(11) . . . . ?
B52 C45 B58 B53 140.85(9) . . . . ?
B52 C45 B58 B54 101.66(9) . . . . ?
B52 C45 B58 B60 38.31(8) . . . . ?
B52 C47 B51 B60 -38.76(8) . . . . ?
B52 C47 B51 B56 -140.56(9) . . . . ?
B52 C47 B51 B55 -101.89(9) . . . . ?
B52 C47 C49 C62 176.62(9) . . . . ?
B52 C47 C49 C33 -3.63(15) . . . . ?
B52 C47 B57 C45 -32.68(8) . . . . ?
B52 C47 B57 B53 4.20(11) . . . . ?
B52 C47 B57 B59 67.11(10) . . . . ?
B52 C47 B57 B56 105.73(9) . . . . ?
B52 C47 B56 B51 37.64(8) . . . . ?
B52 C47 B56 B57 -102.94(9) . . . . ?
B52 C47 B56 B59 -64.26(11) . . . . ?
B52 C47 B56 B55 -1.08(11) . . . . ?
B52 B51 B60 B54 -100.81(9) . . . . ?
B52 B51 B60 B58 -37.78(8) . . . . ?
B52 B51 B60 B55 -137.82(9) . . . . ?
B52 B51 B56 C47 -34.96(8) . . . . ?
B52 B51 B56 B57 0.25(11) . . . . ?
B52 B51 B56 B59 63.43(11) . . . . ?
B52 B51 B56 B55 101.06(9) . . . . ?
B52 B51 B55 B59 -63.00(11) . . . . ?
B52 B51 B55 B54 0.30(12) . . . . ?
B52 B51 B55 B60 37.52(8) . . . . ?
B52 B51 B55 B56 -100.14(9) . . . . ?
B52 B60 B58 C45 -38.36(8) . . . . ?
B52 B60 B58 B53 -100.72(9) . . . . ?
B52 B60 B58 B54 -138.22(9) . . . . ?
B52 B60 B55 B51 -37.78(8) . . . . ?
B52 B60 B55 B59 62.76(11) . . . . ?
B52 B60 B55 B54 100.63(9) . . . . ?
B52 B60 B55 B56 -0.15(11) . . . . ?
B53 C45 C47 B51 67.03(10) . . . . ?
B53 C45 C47 C49 -145.27(9) . . . . ?
B53 C45 C47 B52 105.72(9) . . . . ?
B53 C45 C47 B57 -38.94(8) . . . . ?
B53 C45 C47 B56 -0.25(11) . . . . ?
B53 C45 C43 C41 -94.23(13) . . . . ?
B53 C45 C43 C40 86.79(13) . . . . ?
B53 C45 B52 C47 -100.25(9) . . . . ?
B53 C45 B52 B51 -64.03(10) . . . . ?
B53 C45 B52 B60 -1.17(11) . . . . ?
B53 C45 B52 B58 37.34(8) . . . . ?
B53 C45 B57 C47 137.86(9) . . . . ?
B53 C45 B57 B59 39.16(8) . . . . ?
B53 C45 B57 B56 101.97(9) . . . . ?
B53 C45 B58 B52 -140.85(9) . . . . ?
B53 C45 B58 B54 -39.20(8) . . . . ?
B53 C45 B58 B60 -102.55(9) . . . . ?
B53 B57 B59 B54 37.83(8) . . . . ?
B53 B57 B59 B56 138.45(9) . . . . ?
B53 B57 B59 B55 101.01(10) . . . . ?
B53 B57 B56 C47 98.66(9) . . . . ?
B53 B57 B56 B51 63.79(11) . . . . ?
B53 B57 B56 B59 -37.34(8) . . . . ?
B53 B57 B56 B55 0.32(11) . . . . ?
B53 B59 B54 B60 100.64(9) . . . . ?
B53 B59 B54 B58 37.46(8) . . . . ?
B53 B59 B54 B55 138.68(9) . . . . ?
B53 B59 B56 C47 -1.48(12) . . . . ?
B53 B59 B56 B51 -63.43(11) . . . . ?
B53 B59 B56 B57 37.20(8) . . . . ?
B53 B59 B56 B55 -100.87(10) . . . . ?
B53 B59 B55 B51 63.76(11) . . . . ?
B53 B59 B55 B54 -37.06(8) . . . . ?
B53 B59 B55 B60 0.89(12) . . . . ?
B53 B59 B55 B56 101.01(9) . . . . ?
B53 B54 B60 B51 64.06(11) . . . . ?
B53 B54 B60 B52 0.44(12) . . . . ?
B53 B54 B60 B58 -36.97(8) . . . . ?
B53 B54 B60 B55 101.18(10) . . . . ?
B53 B54 B58 C45 38.62(8) . . . . ?
B53 B54 B58 B52 101.36(9) . . . . ?
B53 B54 B58 B60 138.52(9) . . . . ?
B53 B54 B55 B51 -63.63(11) . . . . ?
B53 B54 B55 B59 36.89(8) . . . . ?
B53 B54 B55 B60 -100.61(9) . . . . ?
B53 B54 B55 B56 -0.36(12) . . . . ?
C35 C34 C61 C62 -0.47(17) . . . . ?
C48 O50 C34 C35 21.86(15) . . . . ?
C48 O50 C34 C61 -159.09(10) . . . . ?
C61 C62 C49 C47 179.83(10) . . . . ?
C61 C62 C49 C33 0.08(16) . . . . ?
C61 C34 C35 C33 -0.05(16) . . . . ?
B57 C45 C47 B51 105.97(9) . . . . ?
B57 C45 C47 C49 -106.32(10) . . . . ?
B57 C45 C47 B52 144.66(9) . . . . ?
B57 C45 C47 B56 38.69(8) . . . . ?
B57 C45 C43 C41 -168.94(9) . . . . ?
B57 C45 C43 C40 12.08(14) . . . . ?
B57 C45 B52 C47 -32.75(8) . . . . ?
B57 C45 B52 B51 3.47(11) . . . . ?
B57 C45 B52 B60 66.33(10) . . . . ?
B57 C45 B52 B58 104.84(9) . . . . ?
B57 C45 B53 B59 -38.96(8) . . . . ?
B57 C45 B53 B54 -101.69(9) . . . . ?
B57 C45 B53 B58 -140.41(9) . . . . ?
B57 C45 B58 B52 -103.38(9) . . . . ?
B57 C45 B58 B53 37.48(8) . . . . ?
B57 C45 B58 B54 -1.72(11) . . . . ?
B57 C45 B58 B60 -65.07(10) . . . . ?
B57 C47 B51 B52 102.79(9) . . . . ?
B57 C47 B51 B60 64.02(11) . . . . ?
B57 C47 B51 B56 -37.77(8) . . . . ?
B57 C47 B51 B55 0.89(11) . . . . ?
B57 C47 C49 C62 37.45(14) . . . . ?
B57 C47 C49 C33 -142.81(10) . . . . ?
B57 C47 B52 C45 32.49(8) . . . . ?
B57 C47 B52 B51 -105.89(9) . . . . ?
B57 C47 B52 B60 -67.00(10) . . . . ?
B57 C47 B52 B58 -4.12(11) . . . . ?
B57 C47 B56 B51 140.58(9) . . . . ?
B57 C47 B56 B59 38.68(8) . . . . ?
B57 C47 B56 B55 101.86(9) . . . . ?
B57 B53 B59 B54 -137.66(9) . . . . ?
B57 B53 B59 B56 -37.33(8) . . . . ?
B57 B53 B59 B55 -100.75(9) . . . . ?
B57 B53 B54 B59 37.68(8) . . . . ?
B57 B53 B54 B60 -63.08(11) . . . . ?
B57 B53 B54 B58 -100.10(9) . . . . ?
B57 B53 B54 B55 0.56(12) . . . . ?
B57 B53 B58 C45 -34.97(8) . . . . ?
B57 B53 B58 B52 0.07(11) . . . . ?
B57 B53 B58 B54 100.82(9) . . . . ?
B57 B53 B58 B60 63.28(11) . . . . ?
B57 B59 B54 B53 -37.75(8) . . . . ?
B57 B59 B54 B60 62.90(11) . . . . ?
B57 B59 B54 B58 -0.28(11) . . . . ?
B57 B59 B54 B55 100.93(9) . . . . ?
B57 B59 B56 C47 -38.68(8) . . . . ?
B57 B59 B56 B51 -100.63(9) . . . . ?
B57 B59 B56 B55 -138.08(9) . . . . ?
B57 B59 B55 B51 0.33(12) . . . . ?
B57 B59 B55 B54 -100.49(9) . . . . ?
B57 B59 B55 B60 -62.53(11) . . . . ?
B57 B59 B55 B56 37.59(8) . . . . ?
B57 B56 B55 B51 100.87(9) . . . . ?
B57 B56 B55 B59 -37.34(8) . . . . ?
B57 B56 B55 B54 0.02(11) . . . . ?
B57 B56 B55 B60 63.40(10) . . . . ?
B59 B53 B57 C45 135.60(9) . . . . ?
B59 B53 B57 C47 98.36(9) . . . . ?
B59 B53 B57 B56 37.28(8) . . . . ?
B59 B53 B54 B60 -100.77(9) . . . . ?
B59 B53 B54 B58 -137.79(9) . . . . ?
B59 B53 B54 B55 -37.13(8) . . . . ?
B59 B53 B58 C45 -98.05(9) . . . . ?
B59 B53 B58 B52 -63.01(11) . . . . ?
B59 B53 B58 B54 37.73(8) . . . . ?
B59 B53 B58 B60 0.20(11) . . . . ?
B59 B57 B56 C47 136.00(9) . . . . ?
B59 B57 B56 B51 101.13(10) . . . . ?
B59 B57 B56 B55 37.66(8) . . . . ?
B59 B54 B60 B51 0.96(11) . . . . ?
B59 B54 B60 B52 -62.66(11) . . . . ?
B59 B54 B60 B58 -100.07(9) . . . . ?
B59 B54 B60 B55 38.08(8) . . . . ?
B59 B54 B58 C45 1.18(11) . . . . ?
B59 B54 B58 B52 63.92(11) . . . . ?
B59 B54 B58 B53 -37.44(8) . . . . ?
B59 B54 B58 B60 101.08(9) . . . . ?
B59 B54 B55 B51 -100.52(10) . . . . ?
B59 B54 B55 B60 -137.50(9) . . . . ?
B59 B54 B55 B56 -37.25(8) . . . . ?
B59 B56 B55 B51 138.21(9) . . . . ?
B59 B56 B55 B54 37.37(8) . . . . ?
B59 B56 B55 B60 100.74(9) . . . . ?
B54 B53 B57 C45 97.77(9) . . . . ?
B54 B53 B57 C47 60.54(10) . . . . ?
B54 B53 B57 B59 -37.83(8) . . . . ?
B54 B53 B57 B56 -0.54(11) . . . . ?
B54 B53 B59 B57 137.66(9) . . . . ?
B54 B53 B59 B56 100.34(10) . . . . ?
B54 B53 B59 B55 36.91(8) . . . . ?
B54 B53 B58 C45 -135.79(9) . . . . ?
B54 B53 B58 B52 -100.74(9) . . . . ?
B54 B53 B58 B60 -37.54(8) . . . . ?
B54 B59 B56 C47 62.09(11) . . . . ?
B54 B59 B56 B51 0.14(12) . . . . ?
B54 B59 B56 B57 100.77(9) . . . . ?
B54 B59 B56 B55 -37.31(8) . . . . ?
B54 B59 B55 B51 100.82(9) . . . . ?
B54 B59 B55 B60 37.95(8) . . . . ?
B54 B59 B55 B56 138.08(9) . . . . ?
B54 B60 B58 C45 99.86(9) . . . . ?
B54 B60 B58 B52 138.22(9) . . . . ?
B54 B60 B58 B53 37.50(8) . . . . ?
B54 B60 B55 B51 -138.41(9) . . . . ?
B54 B60 B55 B59 -37.87(8) . . . . ?
B54 B60 B55 B56 -100.78(9) . . . . ?
B60 B51 B52 C45 99.06(9) . . . . ?
B60 B51 B52 C47 135.78(9) . . . . ?
B60 B51 B52 B58 37.79(8) . . . . ?
B60 B51 B56 C47 -97.94(9) . . . . ?
B60 B51 B56 B57 -62.73(11) . . . . ?
B60 B51 B56 B59 0.46(11) . . . . ?
B60 B51 B56 B55 38.08(8) . . . . ?
B60 B51 B55 B59 -100.52(9) . . . . ?
B60 B51 B55 B54 -37.22(9) . . . . ?
B60 B51 B55 B56 -137.67(9) . . . . ?
B60 B52 B58 C45 136.38(9) . . . . ?
B60 B52 B58 B53 101.54(10) . . . . ?
B60 B52 B58 B54 37.58(9) . . . . ?
B60 B54 B58 C45 -99.90(9) . . . . ?
B60 B54 B58 B52 -37.16(8) . . . . ?
B60 B54 B58 B53 -138.52(9) . . . . ?
B60 B54 B55 B51 36.98(8) . . . . ?
B60 B54 B55 B59 137.50(9) . . . . ?
B60 B54 B55 B56 100.25(10) . . . . ?
B58 C45 C47 B51 0.51(11) . . . . ?
B58 C45 C47 C49 148.21(9) . . . . ?
B58 C45 C47 B52 39.20(8) . . . . ?
B58 C45 C47 B57 -105.46(9) . . . . ?
B58 C45 C47 B56 -66.77(10) . . . . ?
B58 C45 C43 C41 -18.29(14) . . . . ?
B58 C45 C43 C40 162.74(10) . . . . ?
B58 C45 B52 C47 -137.59(9) . . . . ?
B58 C45 B52 B51 -101.37(9) . . . . ?
B58 C45 B52 B60 -38.51(8) . . . . ?
B58 C45 B53 B57 140.41(9) . . . . ?
B58 C45 B53 B59 101.45(9) . . . . ?
B58 C45 B53 B54 38.72(8) . . . . ?
B58 C45 B57 C47 100.24(9) . . . . ?
B58 C45 B57 B53 -37.62(8) . . . . ?
B58 C45 B57 B59 1.54(11) . . . . ?
B58 C45 B57 B56 64.35(10) . . . . ?
B58 B52 B60 B51 -137.87(9) . . . . ?
B58 B52 B60 B54 -37.15(8) . . . . ?
B58 B52 B60 B55 -100.23(9) . . . . ?
B58 B53 B57 C45 34.72(8) . . . . ?
B58 B53 B57 C47 -2.52(11) . . . . ?
B58 B53 B57 B59 -100.88(9) . . . . ?
B58 B53 B57 B56 -63.60(10) . . . . ?
B58 B53 B59 B57 100.08(9) . . . . ?
B58 B53 B59 B54 -37.59(8) . . . . ?
B58 B53 B59 B56 62.75(11) . . . . ?
B58 B53 B59 B55 -0.67(11) . . . . ?
B58 B53 B54 B59 137.79(9) . . . . ?
B58 B53 B54 B60 37.02(8) . . . . ?
B58 B53 B54 B55 100.66(9) . . . . ?
B58 B54 B60 B51 101.03(9) . . . . ?
B58 B54 B60 B52 37.41(8) . . . . ?
B58 B54 B60 B55 138.15(9) . . . . ?
B58 B54 B55 B51 -0.39(12) . . . . ?
B58 B54 B55 B59 100.13(10) . . . . ?
B58 B54 B55 B60 -37.37(8) . . . . ?
B58 B54 B55 B56 62.88(11) . . . . ?
B58 B60 B55 B51 -101.30(9) . . . . ?
B58 B60 B55 B59 -0.76(11) . . . . ?
B58 B60 B55 B54 37.11(8) . . . . ?
B58 B60 B55 B56 -63.67(10) . . . . ?
B56 C47 B51 B52 140.56(9) . . . . ?
B56 C47 B51 B60 101.79(9) . . . . ?
B56 C47 B51 B55 38.66(8) . . . . ?
B56 C47 C49 C62 -34.91(14) . . . . ?
B56 C47 C49 C33 144.83(10) . . . . ?
B56 C47 B52 C45 100.48(9) . . . . ?
B56 C47 B52 B51 -37.90(8) . . . . ?
B56 C47 B52 B60 0.99(11) . . . . ?
B56 C47 B52 B58 63.87(10) . . . . ?
B56 C47 B57 C45 -138.41(9) . . . . ?
B56 C47 B57 B53 -101.53(9) . . . . ?
B56 C47 B57 B59 -38.63(8) . . . . ?
B56 B51 B52 C45 -2.19(11) . . . . ?
B56 B51 B52 C47 34.53(8) . . . . ?
B56 B51 B52 B60 -101.25(9) . . . . ?
B56 B51 B52 B58 -63.46(10) . . . . ?
B56 B51 B60 B52 99.93(9) . . . . ?
B56 B51 B60 B54 -0.87(11) . . . . ?
B56 B51 B60 B58 62.15(11) . . . . ?
B56 B51 B60 B55 -37.89(8) . . . . ?
B56 B51 B55 B59 37.14(8) . . . . ?
B56 B51 B55 B54 100.45(10) . . . . ?
B56 B51 B55 B60 137.67(9) . . . . ?
B56 B57 B59 B53 -138.45(9) . . . . ?
B56 B57 B59 B54 -100.62(9) . . . . ?
B56 B57 B59 B55 -37.44(8) . . . . ?
B56 B59 B54 B53 -101.33(9) . . . . ?
B56 B59 B54 B60 -0.68(12) . . . . ?
B56 B59 B54 B58 -63.86(11) . . . . ?
B56 B59 B54 B55 37.36(8) . . . . ?
B56 B59 B55 B51 -37.26(8) . . . . ?
B56 B59 B55 B54 -138.08(9) . . . . ?
B56 B59 B55 B60 -100.12(9) . . . . ?
B55 B51 B52 C45 61.16(10) . . . . ?
B55 B51 B52 C47 97.89(9) . . . . ?
B55 B51 B52 B60 -37.89(8) . . . . ?
B55 B51 B52 B58 -0.10(11) . . . . ?
B55 B51 B60 B52 137.82(9) . . . . ?
B55 B51 B60 B54 37.01(8) . . . . ?
B55 B51 B60 B58 100.04(10) . . . . ?
B55 B51 B56 C47 -136.02(9) . . . . ?
B55 B51 B56 B57 -100.81(9) . . . . ?
B55 B51 B56 B59 -37.63(8) . . . . ?
B55 B59 B54 B53 -138.68(9) . . . . ?
B55 B59 B54 B60 -38.04(8) . . . . ?
B55 B59 B54 B58 -101.22(9) . . . . ?
B55 B59 B56 C47 99.40(9) . . . . ?
B55 B59 B56 B51 37.45(8) . . . . ?
B55 B59 B56 B57 138.08(9) . . . . ?
B55 B54 B60 B51 -37.12(8) . . . . ?
B55 B54 B60 B52 -100.74(10) . . . . ?
B55 B54 B60 B58 -138.15(9) . . . . ?
B55 B54 B58 C45 -62.41(11) . . . . ?
B55 B54 B58 B52 0.33(12) . . . . ?
B55 B54 B58 B53 -101.03(10) . . . . ?
B55 B54 B58 B60 37.49(8) . . . . ?
B55 B60 B58 C45 62.72(10) . . . . ?
B55 B60 B58 B52 101.08(9) . . . . ?
B55 B60 B58 B53 0.35(11) . . . . ?
B55 B60 B58 B54 -37.14(8) . . . . ?

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

data_2-2_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2130906'
loop_
_audit_author_name
_audit_author_address
cbmc-b
;Fuzhou University
China
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C40 H44 B20 O4, 1.5[CH2Cl2]'
_chemical_formula_sum            'C41.5 H47 B20 Cl3 O4'
_chemical_formula_weight         932.676
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00925 0.00394 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.8158(3)
_cell_length_b                   27.3194(6)
_cell_length_c                   9.4186(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.082(3)
_cell_angle_gamma                90
_cell_volume                     2560.22(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2140
_cell_measurement_theta_min      3.2280
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       needle
_exptl_crystal_F_000             962.693
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9515
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18953
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9515
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.79
_diffrn_reflns_theta_min         4.44
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9515
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                4476
_reflns_number_total             5137
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2576
_refine_diff_density_min         -0.3195
_refine_diff_density_rms         0.0660
_refine_ls_d_res_high            0.7919
_refine_ls_d_res_low             9.9499
_refine_ls_goodness_of_fit_ref   1.0367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.0367
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+3.0477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1735
_olex2_refinement_description    
;
;
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_refinement_flags_posn
O31 O 0.75864(18) 0.47444(6) 0.27436(19) 0.0428(4) Uani 1.000000 .
O18 O 0.96595(18) 0.63441(6) 1.0211(2) 0.0455(4) Uani 1.000000 .
C17 C 0.7209(2) 0.63760(8) 1.2685(2) 0.0325(5) Uani 1.000000 .
C2 C 0.8835(2) 0.63198(8) 1.0998(3) 0.0363(5) Uani 1.000000 .
C11 C 0.5777(2) 0.40300(8) -0.1476(3) 0.0365(5) Uani 1.000000 .
C29 C 0.7817(3) 0.59390(8) 1.2560(3) 0.0381(5) Uani 1.000000 .
H29 H 0.7690(3) 0.56561(8) 1.3074(3) 0.0457(6) Uiso 1.000000 R
C30 C 0.8602(2) 0.59061(8) 1.1706(3) 0.0392(5) Uani 1.000000 .
H30 H 0.8981(2) 0.56008(8) 1.1606(3) 0.0470(6) Uiso 1.000000 R
C4 C 0.7004(3) 0.44880(8) 0.1392(3) 0.0386(5) Uani 1.000000 .
C1 C 0.7412(3) 0.67848(8) 1.1912(3) 0.0378(5) Uani 1.000000 .
C3 C 0.8211(3) 0.67568(8) 1.1080(3) 0.0393(5) Uani 1.000000 .
C15 C 0.6436(3) 0.64236(8) 1.3694(2) 0.0368(5) Uani 1.000000 .
C12 C 0.9449(3) 0.53437(9) 0.7856(3) 0.0399(5) Uani 1.000000 .
C10 C 0.8981(3) 0.50509(9) 0.6558(3) 0.0394(5) Uani 1.000000 .
C7 C 0.8637(3) 0.47957(9) 0.5439(3) 0.0410(6) Uani 1.000000 .
C13 C 0.5195(3) 0.37859(9) -0.3025(3) 0.0402(5) Uani 1.000000 .
C9 C 0.5915(3) 0.45375(9) -0.1368(3) 0.0457(6) Uani 1.000000 .
C5 C 0.6884(3) 0.39828(9) 0.1304(3) 0.0458(6) Uani 1.000000 .
C14 C 0.9887(3) 0.55982(9) 0.8975(3) 0.0415(6) Uani 1.000000 .
C16 C 1.0503(3) 0.59335(10) 1.0277(3) 0.0484(6) Uani 1.000000 .
H16a H 1.1368(3) 0.60527(10) 1.0281(3) 0.0581(8) Uiso 1.000000 R
H16b H 1.0695(3) 0.57535(10) 1.1253(3) 0.0581(8) Uiso 1.000000 R
C8 C 0.6272(3) 0.37610(9) -0.0127(3) 0.0459(6) Uani 1.000000 .
C32 C 0.8207(3) 0.44611(9) 0.4124(3) 0.0436(6) Uani 1.000000 .
H32a H 0.7560(3) 0.42198(9) 0.4217(3) 0.0523(7) Uiso 1.000000 R
H32b H 0.8991(3) 0.42814(9) 0.4094(3) 0.0523(7) Uiso 1.000000 R
C6 C 0.6521(3) 0.47637(9) 0.0052(3) 0.0471(6) Uani 1.000000 .
H6 H 0.6606(3) 0.51100(9) 0.0108(3) 0.0565(8) Uiso 1.000000 R
B19 B 0.4888(3) 0.31647(10) -0.3111(3) 0.0398(6) Uani 1.000000 .
H19 H 0.5152(3) 0.29285(10) -0.2061(3) 0.0477(7) Uiso 1.000000 R
B28 B 0.6588(3) 0.69344(11) 1.4794(3) 0.0459(7) Uani 1.000000 .
H28 H 0.7299(3) 0.72413(11) 1.4874(3) 0.0551(9) Uiso 1.000000 R
B23 B 0.3941(3) 0.40954(11) -0.4482(3) 0.0468(7) Uani 1.000000 .
H23 H 0.3587(3) 0.44699(11) -0.4335(3) 0.0562(9) Uiso 1.000000 R
B22 B 0.7194(4) 0.63563(12) 1.5660(3) 0.0535(8) Uani 1.000000 .
H22 H 0.8290(4) 0.62794(12) 1.6308(3) 0.0642(10) Uiso 1.000000 R
B24 B 0.6153(4) 0.34157(12) -0.3663(4) 0.0551(9) Uani 1.000000 .
H24 H 0.7250(4) 0.33436(12) -0.3002(4) 0.0661(10) Uiso 1.000000 R
B26 B 0.5543(4) 0.39923(13) -0.4525(4) 0.0575(9) Uani 1.000000 .
H26 H 0.6245(4) 0.43036(13) -0.4431(4) 0.0690(11) Uiso 1.000000 R
B20 B 0.5023(4) 0.29577(13) -0.4813(4) 0.0586(9) Uani 1.000000 .
H20 H 0.5378(4) 0.25789(13) -0.4910(4) 0.0703(11) Uiso 1.000000 R
B21 B 0.6247(5) 0.67453(13) 1.6399(4) 0.0647(11) Uani 1.000000 .
H21 H 0.6726(5) 0.69265(13) 1.7553(4) 0.0776(13) Uiso 1.000000 R
B25 B 0.4081(5) 0.38975(14) -0.6214(4) 0.0679(11) Uani 1.000000 .
H25 H 0.3821(5) 0.41426(14) -0.7244(4) 0.0815(14) Uiso 1.000000 R
B27 B 0.5432(5) 0.34710(14) -0.5704(4) 0.0695(12) Uani 1.000000 .
H27 H 0.6059(5) 0.34324(14) -0.6402(4) 0.0834(14) Uiso 1.000000 R
H9 H 0.5588(3) 0.47303(9) -0.2281(3) 0.0549(7) Uiso 1.000000 R
H8 H 0.6191(3) 0.34146(9) -0.0181(3) 0.0551(8) Uiso 1.000000 R
H5 H 0.7219(3) 0.37901(9) 0.2216(3) 0.0549(8) Uiso 1.000000 R
H3 H 0.8336(3) 0.70383(8) 1.0559(3) 0.0471(6) Uiso 1.000000 R
H1 H 0.6993(3) 0.70864(8) 1.1960(3) 0.0454(6) Uiso 1.000000 R


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
O31 C4 1.371(3) . ?
O31 C32 1.434(3) . ?
O18 C2 1.366(3) . ?
O18 C16 1.432(3) . ?
C17 C29 1.390(3) . ?
C17 C1 1.397(3) . ?
C17 C15 1.497(3) . ?
C2 C30 1.385(3) . ?
C2 C3 1.388(3) . ?
C11 C13 1.499(3) . ?
C11 C9 1.394(3) . ?
C11 C8 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C6 1.384(4) . ?
C1 C3 1.377(3) . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C15 C13 1.723(3) 3_666 ?
C15 B19 1.733(4) 3_666 ?
C15 B28 1.707(3) . ?
C15 B23 1.722(4) 3_666 ?
C15 B22 1.716(4) . ?
C12 C10 1.381(3) . ?
C12 C14 1.195(3) . ?
C10 C7 1.195(3) . ?
C7 C32 1.460(3) . ?
C13 B19 1.725(3) . ?
C13 B23 1.726(4) . ?
C13 B24 1.716(4) . ?
C13 B26 1.695(4) . ?
C9 C6 1.384(3) . ?
C9 H9 0.9500 . ?
C5 C8 1.386(3) . ?
C5 H5 0.9500 . ?
C14 C16 1.465(3) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C8 H8 0.9500 . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C6 H6 0.9500 . ?
B19 H19 1.1200 . ?
B19 B28 1.775(4) 3_666 ?
B19 B24 1.780(4) . ?
B19 B20 1.758(4) . ?
B28 H28 1.1200 . ?
B28 B22 1.781(5) . ?
B28 B20 1.774(5) 3_666 ?
B28 B21 1.768(4) . ?
B23 H23 1.1200 . ?
B23 B22 1.787(4) 3_666 ?
B23 B26 1.771(5) . ?
B23 B25 1.780(4) . ?
B22 H22 1.1200 . ?
B22 B21 1.795(6) . ?
B22 B25 1.795(5) 3_666 ?
B24 H24 1.1200 . ?
B24 B26 1.776(5) . ?
B24 B20 1.788(5) . ?
B24 B27 1.775(5) . ?
B26 H26 1.1200 . ?
B26 B25 1.768(6) . ?
B26 B27 1.781(5) . ?
B20 H20 1.1200 . ?
B20 B21 1.780(6) 3_666 ?
B20 B27 1.777(5) . ?
B21 H21 1.1200 . ?
B21 B25 1.786(5) 3_666 ?
B21 B27 1.773(6) 3_666 ?
B25 H25 1.1200 . ?
B25 B27 1.781(7) . ?
B27 H27 1.1200 . ?

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
C32 O31 C4 116.58(18) . . ?
C16 O18 C2 118.6(2) . . ?
C1 C17 C29 117.8(2) . . ?
C15 C17 C29 121.9(2) . . ?
C15 C17 C1 120.2(2) . . ?
C30 C2 O18 125.6(2) . . ?
C3 C2 O18 115.1(2) . . ?
C3 C2 C30 119.4(2) . . ?
C9 C11 C13 120.4(2) . . ?
C8 C11 C13 121.4(2) . . ?
C8 C11 C9 118.1(2) . . ?
H29 C29 C17 119.20(14) . . ?
C30 C29 C17 121.6(2) . . ?
C30 C29 H29 119.20(13) . . ?
C29 C30 C2 119.8(2) . . ?
H30 C30 C2 120.12(14) . . ?
H30 C30 C29 120.12(13) . . ?
C5 C4 O31 124.2(2) . . ?
C6 C4 O31 116.1(2) . . ?
C6 C4 C5 119.6(2) . . ?
C3 C1 C17 120.9(2) . . ?
H1 C1 C17 119.54(14) . . ?
H1 C1 C3 119.54(13) . . ?
C1 C3 C2 120.4(2) . . ?
H3 C3 C2 119.78(14) . . ?
H3 C3 C1 119.78(13) . . ?
C13 C15 C17 119.05(17) 3_666 . ?
B19 C15 C17 116.97(18) 3_666 . ?
B19 C15 C13 59.90(15) 3_666 3_666 ?
B28 C15 C17 120.8(2) . . ?
B28 C15 C13 109.6(2) . 3_666 ?
B28 C15 B19 62.13(16) . 3_666 ?
B23 C15 C17 119.2(2) 3_666 . ?
B23 C15 C13 60.14(16) 3_666 3_666 ?
B23 C15 B19 111.4(2) 3_666 3_666 ?
B23 C15 B28 113.21(19) 3_666 . ?
B22 C15 C17 121.7(2) . . ?
B22 C15 C13 110.30(19) . 3_666 ?
B22 C15 B19 113.4(2) . 3_666 ?
B22 C15 B28 62.69(17) . . ?
B22 C15 B23 62.64(16) . 3_666 ?
C14 C12 C10 178.2(3) . . ?
C7 C10 C12 176.9(3) . . ?
C32 C7 C10 176.7(3) . . ?
C15 C13 C11 118.86(19) 3_666 . ?
B19 C13 C11 118.9(2) . . ?
B19 C13 C15 60.34(15) . 3_666 ?
B23 C13 C11 117.1(2) . . ?
B23 C13 C15 59.92(15) . 3_666 ?
B23 C13 B19 111.57(19) . . ?
B24 C13 C11 121.5(2) . . ?
B24 C13 C15 110.39(19) . 3_666 ?
B24 C13 B19 62.30(16) . . ?
B24 C13 B23 113.8(2) . . ?
B26 C13 C11 121.2(2) . . ?
B26 C13 C15 109.6(2) . 3_666 ?
B26 C13 B19 112.91(19) . . ?
B26 C13 B23 62.35(19) . . ?
B26 C13 B24 62.8(2) . . ?
C6 C9 C11 120.8(2) . . ?
H9 C9 C11 119.62(15) . . ?
H9 C9 C6 119.62(15) . . ?
C8 C5 C4 119.4(2) . . ?
H5 C5 C4 120.28(15) . . ?
H5 C5 C8 120.28(15) . . ?
C16 C14 C12 174.5(3) . . ?
C14 C16 O18 112.4(2) . . ?
H16a C16 O18 109.13(14) . . ?
H16a C16 C14 109.13(15) . . ?
H16b C16 O18 109.13(13) . . ?
H16b C16 C14 109.13(15) . . ?
H16b C16 H16a 107.9 . . ?
C5 C8 C11 121.8(2) . . ?
H8 C8 C11 119.10(13) . . ?
H8 C8 C5 119.10(15) . . ?
C7 C32 O31 108.1(2) . . ?
H32a C32 O31 110.08(13) . . ?
H32a C32 C7 110.08(14) . . ?
H32b C32 O31 110.08(13) . . ?
H32b C32 C7 110.08(15) . . ?
H32b C32 H32a 108.4 . . ?
C9 C6 C4 120.3(2) . . ?
H6 C6 C4 119.83(13) . . ?
H6 C6 C9 119.83(15) . . ?
C13 B19 C15 59.76(15) . 3_666 ?
H19 B19 C15 123.13(12) . 3_666 ?
H19 B19 C13 123.18(13) . . ?
B28 B19 C15 58.23(16) 3_666 3_666 ?
B28 B19 C13 106.3(2) 3_666 . ?
B28 B19 H19 121.94(13) 3_666 . ?
B24 B19 C15 107.0(2) . 3_666 ?
B24 B19 C13 58.61(16) . . ?
B24 B19 H19 121.37(17) . . ?
B24 B19 B28 108.9(2) . 3_666 ?
B20 B19 C15 105.9(2) . 3_666 ?
B20 B19 C13 106.1(2) . . ?
B20 B19 H19 122.40(16) . . ?
B20 B19 B28 60.26(19) . 3_666 ?
B20 B19 B24 60.68(17) . . ?
B19 B28 C15 59.63(15) 3_666 . ?
H28 B28 C15 123.55(13) . . ?
H28 B28 B19 121.84(13) . 3_666 ?
B22 B28 C15 58.90(15) . . ?
B22 B28 B19 108.3(2) . 3_666 ?
B22 B28 H28 120.90(16) . . ?
B20 B28 C15 106.3(2) 3_666 . ?
B20 B28 B19 59.40(18) 3_666 3_666 ?
B20 B28 H28 121.74(14) 3_666 . ?
B20 B28 B22 109.2(2) 3_666 . ?
B21 B28 C15 106.1(2) . . ?
B21 B28 B19 107.6(2) . 3_666 ?
B21 B28 H28 121.98(14) . . ?
B21 B28 B22 60.8(2) . . ?
B21 B28 B20 60.3(2) . 3_666 ?
C13 B23 C15 59.93(15) . 3_666 ?
H23 B23 C15 123.25(14) . 3_666 ?
H23 B23 C13 123.34(12) . . ?
B22 B23 C15 58.51(15) 3_666 3_666 ?
B22 B23 C13 106.9(2) 3_666 . ?
B22 B23 H23 121.47(17) 3_666 . ?
B26 B23 C15 106.1(2) . 3_666 ?
B26 B23 C13 57.96(18) . . ?
B26 B23 H23 122.24(14) . . ?
B26 B23 B22 108.4(2) . 3_666 ?
B25 B23 C15 105.3(2) . 3_666 ?
B25 B23 C13 104.9(3) . . ?
B25 B23 H23 123.15(17) . . ?
B25 B23 B22 60.40(19) . 3_666 ?
B25 B23 B26 59.7(2) . . ?
B28 B22 C15 58.41(15) . . ?
B23 B22 C15 58.85(15) 3_666 . ?
B23 B22 B28 106.7(2) 3_666 . ?
H22 B22 C15 124.35(16) . . ?
H22 B22 B28 122.49(16) . . ?
H22 B22 B23 122.12(17) . 3_666 ?
B21 B22 C15 104.5(2) . . ?
B21 B22 B28 59.25(19) . . ?
B21 B22 B23 106.9(3) . 3_666 ?
B21 B22 H22 122.88(16) . . ?
B25 B22 C15 105.0(2) 3_666 . ?
B25 B22 B28 106.8(3) 3_666 . ?
B25 B22 B23 59.61(18) 3_666 3_666 ?
B25 B22 H22 122.62(18) 3_666 . ?
B25 B22 B21 59.7(2) 3_666 . ?
B19 B24 C13 59.09(15) . . ?
H24 B24 C13 124.21(15) . . ?
H24 B24 B19 122.54(17) . . ?
B26 B24 C13 58.03(17) . . ?
B26 B24 B19 106.5(2) . . ?
B26 B24 H24 122.18(17) . . ?
B20 B24 C13 105.2(2) . . ?
B20 B24 B19 59.06(17) . . ?
B20 B24 H24 122.51(18) . . ?
B20 B24 B26 107.5(3) . . ?
B27 B24 C13 105.1(3) . . ?
B27 B24 B19 106.7(3) . . ?
B27 B24 H24 122.45(18) . . ?
B27 B24 B26 60.2(2) . . ?
B27 B24 B20 59.8(2) . . ?
B23 B26 C13 59.68(17) . . ?
B24 B26 C13 59.20(17) . . ?
B24 B26 B23 108.8(2) . . ?
H26 B26 C13 123.46(14) . . ?
H26 B26 B23 121.05(14) . . ?
H26 B26 B24 121.23(17) . . ?
B25 B26 C13 106.8(2) . . ?
B25 B26 B23 60.4(2) . . ?
B25 B26 B24 108.8(2) . . ?
B25 B26 H26 121.45(15) . . ?
B27 B26 C13 105.7(2) . . ?
B27 B26 B23 108.3(3) . . ?
B27 B26 B24 59.9(2) . . ?
B27 B26 H26 122.33(16) . . ?
B27 B26 B25 60.3(2) . . ?
B28 B20 B19 60.34(17) 3_666 . ?
B24 B20 B19 60.26(16) . . ?
B24 B20 B28 108.6(2) . 3_666 ?
H20 B20 B19 121.69(16) . . ?
H20 B20 B28 121.60(14) . 3_666 ?
H20 B20 B24 121.42(18) . . ?
B21 B20 B19 107.8(3) 3_666 . ?
B21 B20 B28 59.7(2) 3_666 3_666 ?
B21 B20 B24 108.0(3) 3_666 . ?
B21 B20 H20 121.95(14) 3_666 . ?
B27 B20 B19 107.5(2) . . ?
B27 B20 B28 107.5(3) . 3_666 ?
B27 B20 B24 59.7(2) . . ?
B27 B20 H20 122.24(17) . . ?
B27 B20 B21 59.8(2) . 3_666 ?
B22 B21 B28 59.96(18) . . ?
B20 B21 B28 60.00(19) 3_666 . ?
B20 B21 B22 108.3(2) 3_666 . ?
H21 B21 B28 121.92(14) . . ?
H21 B21 B22 121.38(16) . . ?
H21 B21 B20 121.64(14) . 3_666 ?
B25 B21 B28 107.7(2) 3_666 . ?
B25 B21 B22 60.1(2) 3_666 . ?
B25 B21 B20 107.9(3) 3_666 3_666 ?
B25 B21 H21 121.84(15) 3_666 . ?
B27 B21 B28 108.0(2) 3_666 . ?
B27 B21 B22 108.5(2) 3_666 . ?
B27 B21 B20 60.0(2) 3_666 3_666 ?
B27 B21 H21 121.53(15) 3_666 . ?
B27 B21 B25 60.1(2) 3_666 3_666 ?
B22 B25 B23 59.99(18) 3_666 . ?
B26 B25 B23 59.89(18) . . ?
B26 B25 B22 108.3(2) . 3_666 ?
B21 B25 B23 107.6(2) 3_666 . ?
B21 B25 B22 60.2(2) 3_666 3_666 ?
B21 B25 B26 107.8(3) 3_666 . ?
H25 B25 B23 121.94(17) . . ?
H25 B25 B22 121.44(18) . 3_666 ?
H25 B25 B26 121.63(15) . . ?
H25 B25 B21 122.03(15) . 3_666 ?
B27 B25 B23 107.9(3) . . ?
B27 B25 B22 108.2(3) . 3_666 ?
B27 B25 B26 60.2(2) . . ?
B27 B25 B21 59.6(2) . 3_666 ?
B27 B25 H25 121.74(15) . . ?
B26 B27 B24 59.95(19) . . ?
B20 B27 B24 60.4(2) . . ?
B20 B27 B26 107.8(2) . . ?
B21 B27 B24 108.8(2) 3_666 . ?
B21 B27 B26 107.8(3) 3_666 . ?
B21 B27 B20 60.2(2) 3_666 . ?
B25 B27 B24 108.3(2) . . ?
B25 B27 B26 59.5(2) . . ?
B25 B27 B20 108.3(3) . . ?
B25 B27 B21 60.4(2) . 3_666 ?
H27 B27 B24 121.21(18) . . ?
H27 B27 B26 122.23(16) . . ?
H27 B27 B20 121.58(17) . . ?
H27 B27 B21 121.35(15) . 3_666 ?
H27 B27 B25 121.65(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O31 C4 C5 C8 179.8(3) . . . . ?
O31 C4 C6 C9 -179.9(2) . . . . ?
O18 C2 C30 C29 175.4(2) . . . . ?
O18 C2 C3 C1 -176.5(2) . . . . ?
C17 C29 C30 C2 2.3(3) . . . . ?
C17 C1 C3 C2 -0.1(3) . . . . ?
C11 C13 B26 B23 -106.5(3) . . . . ?
C11 C13 B26 B24 112.0(4) . . . . ?
C11 C13 B26 B25 -145.7(3) . . . . ?
C11 C13 B26 B27 151.2(3) . . . . ?
C11 C9 C6 C4 0.2(3) . . . . ?
C11 C8 C5 C4 0.1(3) . . . . ?
C15 C13 B26 B23 38.1(2) 3_666 . . . ?
C15 C13 B26 B24 -103.4(3) 3_666 . . . ?
C15 C13 B26 B25 -1.2(2) 3_666 . . . ?
C15 C13 B26 B27 -64.2(2) 3_666 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 138 electrons were 
found in a volume of 482Å³ in 1 void per unit cell. 
This is consistent with the presence of 1.5[CH2Cl2] per Formula Unit 
which account for 126 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.095 0.250 -0.724 241.4 69.3 '1.5 DCM'
2 0.095 0.750 0.362 241.4 69.3 '1.5 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2023-09-21_14-35-22
;
_olex2_submission_special_instructions 'No special instructions were received'
_refine_special_details          SQUEEZE
