# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3h
_database_code_depnum_ccdc_archive 'CCDC 2052100'
loop_
_audit_author_name
_audit_author_address
'Chan Hoishan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 B20'
_chemical_formula_weight         749.01

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   11.3287(4)
_cell_length_b                   11.3287(4)
_cell_length_c                   29.3678(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3264.1(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1583
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_T_max  0.7081
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115965
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5005
_reflns_number_gt                4675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5005
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.1060(2) 0.7362(2) 0.10557(7) 0.0319(4) Uani 1 1 d . . . . .
C1 C 0.2484(2) 0.7278(2) 0.10518(7) 0.0312(4) Uani 1 1 d . . . . .
C7 C 0.1099(2) 0.8450(2) 0.13602(7) 0.0305(4) Uani 1 1 d . . . . .
B7 B -0.0346(3) 0.5755(3) 0.10072(10) 0.0433(6) Uani 1 1 d . . . . .
H7 H -0.135818 0.543619 0.116768 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4649(2) 1.1850(2) 0.08826(7) 0.0370(5) Uani 1 1 d . . . . .
B8 B 0.0323(4) 0.4629(3) 0.09609(10) 0.0517(8) Uani 1 1 d . . . . .
H8 H -0.024754 0.355149 0.108651 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3452(3) 1.1830(3) 0.07851(9) 0.0466(6) Uani 1 1 d . . . . .
H9 H 0.261035 1.100845 0.082644 0.056 Uiso 1 1 calc R U . . .
B9 B 0.1345(4) 0.5081(3) 0.04576(10) 0.0501(7) Uani 1 1 d . . . . .
H9A H 0.144378 0.430211 0.025244 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3446(4) 1.2973(4) 0.06289(11) 0.0585(7) Uani 1 1 d . . . . .
H10 H 0.260326 1.293302 0.056855 0.070 Uiso 1 1 calc R U . . .
B10 B 0.1300(3) 0.6474(3) 0.01959(9) 0.0435(6) Uani 1 1 d . . . . .
H10A H 0.136988 0.661315 -0.018263 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4644(4) 1.4169(3) 0.05596(11) 0.0633(8) Uani 1 1 d . . . . .
H11 H 0.464195 1.496352 0.045787 0.076 Uiso 1 1 calc R U . . .
B11 B 0.0254(3) 0.6888(3) 0.05352(8) 0.0393(6) Uani 1 1 d . . . . .
H11A H -0.036592 0.731243 0.038628 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5858(4) 1.4189(3) 0.06417(11) 0.0600(8) Uani 1 1 d . . . . .
H12 H 0.669839 1.499784 0.058343 0.072 Uiso 1 1 calc R U . . .
B12 B -0.0193(4) 0.5166(3) 0.04631(10) 0.0491(7) Uani 1 1 d . . . . .
H12A H -0.111188 0.444139 0.026126 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5867(3) 1.3062(3) 0.08053(9) 0.0474(6) Uani 1 1 d . . . . .
H13 H 0.671169 1.310611 0.086686 0.057 Uiso 1 1 calc R U . . .
C14 C -0.0218(2) 0.8238(3) 0.15502(8) 0.0391(5) Uani 1 1 d . . . . .
H14A H -0.000896 0.889337 0.180239 0.047 Uiso 1 1 calc R U . . .
H14B H -0.072009 0.731031 0.168194 0.047 Uiso 1 1 calc R U . . .
C15 C -0.1159(3) 0.8397(3) 0.12152(9) 0.0415(5) Uani 1 1 d . . . . .
C16 C -0.0681(3) 0.9406(3) 0.08877(11) 0.0539(7) Uani 1 1 d . . . . .
H16 H 0.027318 1.000252 0.085749 0.065 Uiso 1 1 calc R U . . .
C17 C -0.1568(4) 0.9565(4) 0.06014(13) 0.0700(10) Uani 1 1 d . . . . .
H17 H -0.121762 1.028190 0.038399 0.084 Uiso 1 1 calc R U . . .
C18 C -0.2947(4) 0.8693(4) 0.06310(15) 0.0721(10) Uani 1 1 d . . . . .
H18 H -0.355399 0.879494 0.043344 0.087 Uiso 1 1 calc R U . . .
C19 C -0.3438(3) 0.7668(4) 0.09511(15) 0.0677(9) Uani 1 1 d . . . . .
H19 H -0.439250 0.706288 0.097584 0.081 Uiso 1 1 calc R U . . .
C20 C -0.2557(3) 0.7510(3) 0.12367(12) 0.0522(7) Uani 1 1 d . . . . .
H20 H -0.291282 0.678419 0.145089 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4695(2) 1.0589(2) 0.10322(8) 0.0353(4) Uani 1 1 d . . . . .
H6A H 0.564348 1.089539 0.112688 0.042 Uiso 1 1 calc R U . . .
H6AB H 0.451477 1.001269 0.075870 0.042 Uiso 1 1 calc R U . . .
B6 B 0.2054(3) 0.7870(3) 0.05698(8) 0.0340(5) Uani 1 1 d . . . . .
H6 H 0.262784 0.894731 0.044448 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3651(2) 0.8253(2) 0.13628(8) 0.0332(4) Uani 1 1 d . . . . .
H5A H 0.452275 0.839455 0.123613 0.040 Uiso 1 1 calc R U . . .
H5AB H 0.352681 0.782666 0.166639 0.040 Uiso 1 1 calc R U . . .
B5 B 0.2736(3) 0.6767(3) 0.05289(9) 0.0408(6) Uani 1 1 d . . . . .
H5 H 0.376290 0.711240 0.037569 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3742(2) 0.9643(2) 0.14186(7) 0.0291(4) Uani 1 1 d . . . . .
B4 B 0.2130(3) 0.5635(3) 0.10027(10) 0.0449(6) Uani 1 1 d . . . . .
H4 H 0.276256 0.523802 0.116118 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2324(2) 0.9485(2) 0.14822(7) 0.0289(4) Uani 1 1 d . . . . .
B3 B 0.1064(3) 0.6024(3) 0.13372(9) 0.0397(6) Uani 1 1 d . . . . .
H3 H 0.098461 0.588738 0.171583 0.048 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
C2 C7 1.505(3) . ?
C2 C1 1.663(3) . ?
C2 B11 1.723(3) . ?
C2 B7 1.724(3) . ?
C2 B6 1.728(3) . ?
C2 B3 1.728(3) . ?
C1 C5 1.530(3) . ?
C1 B4 1.703(3) . ?
C1 B5 1.714(3) . ?
C1 B6 1.737(3) . ?
C1 B3 1.739(4) . ?
C7 C3 1.342(3) . ?
C7 C14 1.496(3) . ?
B7 B3 1.759(4) . ?
B7 B12 1.773(4) . ?
B7 B11 1.777(4) . ?
B7 B8 1.784(5) . ?
B7 H7 1.1200 . ?
C8 C9 1.375(4) . ?
C8 C13 1.395(4) . ?
C8 C6 1.520(3) . ?
B8 B3 1.760(4) . ?
B8 B4 1.781(5) . ?
B8 B9 1.787(5) . ?
B8 B12 1.790(5) . ?
B8 H8 1.1200 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
B9 B10 1.778(5) . ?
B9 B5 1.779(4) . ?
B9 B4 1.786(4) . ?
B9 B12 1.791(5) . ?
B9 H9A 1.1200 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
B10 B6 1.757(4) . ?
B10 B12 1.779(5) . ?
B10 B11 1.781(4) . ?
B10 B5 1.782(4) . ?
B10 H10A 1.1200 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
B11 B12 1.766(4) . ?
B11 B6 1.771(4) . ?
B11 H11A 1.1200 . ?
C12 C13 1.369(5) . ?
C12 H12 0.9500 . ?
B12 H12A 1.1200 . ?
C13 H13 0.9500 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.380(4) . ?
C15 C20 1.390(4) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C6 C4 1.564(3) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
B6 B5 1.771(4) . ?
B6 H6 1.1200 . ?
C5 C4 1.535(3) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
B5 B4 1.781(4) . ?
B5 H5 1.1200 . ?
C4 C3 1.535(3) . ?
C4 C4 1.616(4) 5_675 ?
B4 B3 1.775(4) . ?
B4 H4 1.1200 . ?
C3 C3 1.482(4) 5_675 ?
B3 H3 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
C7 C2 C1 114.74(17) . . ?
C7 C2 B11 125.20(19) . . ?
C1 C2 B11 110.74(17) . . ?
C7 C2 B7 123.18(19) . . ?
C1 C2 B7 110.46(19) . . ?
B11 C2 B7 62.07(15) . . ?
C7 C2 B6 118.05(18) . . ?
C1 C2 B6 61.59(14) . . ?
B11 C2 B6 61.76(14) . . ?
B7 C2 B6 112.80(17) . . ?
C7 C2 B3 114.95(17) . . ?
C1 C2 B3 61.66(15) . . ?
B11 C2 B3 112.60(18) . . ?
B7 C2 B3 61.28(16) . . ?
B6 C2 B3 113.58(18) . . ?
C5 C1 C2 117.88(17) . . ?
C5 C1 B4 119.06(19) . . ?
C2 C1 B4 110.96(19) . . ?
C5 C1 B5 123.3(2) . . ?
C2 C1 B5 110.81(17) . . ?
B4 C1 B5 62.82(16) . . ?
C5 C1 B6 121.05(18) . . ?
C2 C1 B6 61.07(14) . . ?
B4 C1 B6 113.25(17) . . ?
B5 C1 B6 61.74(15) . . ?
C5 C1 B3 114.49(18) . . ?
C2 C1 B3 61.03(15) . . ?
B4 C1 B3 62.06(17) . . ?
B5 C1 B3 113.44(18) . . ?
B6 C1 B3 112.62(17) . . ?
C3 C7 C14 123.60(19) . . ?
C3 C7 C2 117.9(2) . . ?
C14 C7 C2 118.14(19) . . ?
C2 B7 B3 59.49(14) . . ?
C2 B7 B12 105.0(2) . . ?
B3 B7 B12 108.1(2) . . ?
C2 B7 B11 58.94(14) . . ?
B3 B7 B11 108.6(2) . . ?
B12 B7 B11 59.66(17) . . ?
C2 B7 B8 105.3(2) . . ?
B3 B7 B8 59.55(17) . . ?
B12 B7 B8 60.41(18) . . ?
B11 B7 B8 108.1(2) . . ?
C2 B7 H7 124.2 . . ?
B3 B7 H7 121.2 . . ?
B12 B7 H7 122.3 . . ?
B11 B7 H7 121.4 . . ?
B8 B7 H7 122.3 . . ?
C9 C8 C13 117.7(2) . . ?
C9 C8 C6 122.7(2) . . ?
C13 C8 C6 119.4(2) . . ?
B3 B8 B4 60.15(17) . . ?
B3 B8 B7 59.52(16) . . ?
B4 B8 B7 107.5(2) . . ?
B3 B8 B9 108.2(2) . . ?
B4 B8 B9 60.07(18) . . ?
B7 B8 B9 107.7(2) . . ?
B3 B8 B12 107.3(2) . . ?
B4 B8 B12 107.7(2) . . ?
B7 B8 B12 59.49(18) . . ?
B9 B8 B12 60.10(19) . . ?
B3 B8 H8 121.9 . . ?
B4 B8 H8 121.8 . . ?
B7 B8 H8 122.3 . . ?
B9 B8 H8 121.5 . . ?
B12 B8 H8 122.1 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
B10 B9 B5 60.11(17) . . ?
B10 B9 B4 107.8(2) . . ?
B5 B9 B4 59.94(16) . . ?
B10 B9 B8 108.1(2) . . ?
B5 B9 B8 108.0(2) . . ?
B4 B9 B8 59.80(18) . . ?
B10 B9 B12 59.79(18) . . ?
B5 B9 B12 107.8(2) . . ?
B4 B9 B12 107.5(2) . . ?
B8 B9 B12 60.0(2) . . ?
B10 B9 H9A 121.7 . . ?
B5 B9 H9A 121.7 . . ?
B4 B9 H9A 122.0 . . ?
B8 B9 H9A 121.6 . . ?
B12 B9 H9A 122.0 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
B6 B10 B9 108.16(19) . . ?
B6 B10 B12 107.83(19) . . ?
B9 B10 B12 60.47(19) . . ?
B6 B10 B11 60.10(15) . . ?
B9 B10 B11 108.0(2) . . ?
B12 B10 B11 59.49(18) . . ?
B6 B10 B5 60.07(15) . . ?
B9 B10 B5 59.97(17) . . ?
B12 B10 B5 108.2(2) . . ?
B11 B10 B5 108.02(18) . . ?
B6 B10 H10A 121.7 . . ?
B9 B10 H10A 121.5 . . ?
B12 B10 H10A 121.8 . . ?
B11 B10 H10A 121.9 . . ?
B5 B10 H10A 121.6 . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C2 B11 B12 105.39(19) . . ?
C2 B11 B6 59.28(13) . . ?
B12 B11 B6 107.8(2) . . ?
C2 B11 B7 58.99(14) . . ?
B12 B11 B7 60.06(17) . . ?
B6 B11 B7 108.26(19) . . ?
C2 B11 B10 105.07(18) . . ?
B12 B11 B10 60.21(18) . . ?
B6 B11 B10 59.28(15) . . ?
B7 B11 B10 108.1(2) . . ?
C2 B11 H11A 124.1 . . ?
B12 B11 H11A 122.2 . . ?
B6 B11 H11A 121.6 . . ?
B7 B11 H11A 121.3 . . ?
B10 B11 H11A 122.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
B11 B12 B7 60.28(16) . . ?
B11 B12 B10 60.30(17) . . ?
B7 B12 B10 108.4(2) . . ?
B11 B12 B8 108.38(19) . . ?
B7 B12 B8 60.11(18) . . ?
B10 B12 B8 107.9(2) . . ?
B11 B12 B9 108.1(2) . . ?
B7 B12 B9 108.0(2) . . ?
B10 B12 B9 59.7(2) . . ?
B8 B12 B9 59.88(19) . . ?
B11 B12 H12A 121.4 . . ?
B7 B12 H12A 121.5 . . ?
B10 B12 H12A 121.7 . . ?
B8 B12 H12A 121.7 . . ?
B9 B12 H12A 121.9 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C7 C14 C15 116.15(19) . . ?
C7 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C7 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C14 122.6(2) . . ?
C20 C15 C14 119.7(2) . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C8 C6 C4 121.18(18) . . ?
C8 C6 H6A 107.0 . . ?
C4 C6 H6A 107.0 . . ?
C8 C6 H6AB 107.0 . . ?
C4 C6 H6AB 107.0 . . ?
H6A C6 H6AB 106.8 . . ?
C2 B6 C1 57.35(12) . . ?
C2 B6 B10 105.87(19) . . ?
C1 B6 B10 105.43(18) . . ?
C2 B6 B5 105.20(18) . . ?
C1 B6 B5 58.50(14) . . ?
B10 B6 B5 60.66(16) . . ?
C2 B6 B11 58.96(14) . . ?
C1 B6 B11 105.14(18) . . ?
B10 B6 B11 60.62(16) . . ?
B5 B6 B11 108.90(19) . . ?
C2 B6 H6 124.1 . . ?
C1 B6 H6 124.5 . . ?
B10 B6 H6 122.1 . . ?
B5 B6 H6 121.8 . . ?
B11 B6 H6 121.6 . . ?
C1 C5 C4 113.23(17) . . ?
C1 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C1 C5 H5AB 108.9 . . ?
C4 C5 H5AB 108.9 . . ?
H5A C5 H5AB 107.7 . . ?
C1 B5 B6 59.76(13) . . ?
C1 B5 B9 105.1(2) . . ?
B6 B5 B9 107.5(2) . . ?
C1 B5 B4 58.28(15) . . ?
B6 B5 B4 107.95(19) . . ?
B9 B5 B4 60.22(17) . . ?
C1 B5 B10 105.32(19) . . ?
B6 B5 B10 59.27(15) . . ?
B9 B5 B10 59.92(18) . . ?
B4 B5 B10 107.9(2) . . ?
C1 B5 H5 124.1 . . ?
B6 B5 H5 121.6 . . ?
B9 B5 H5 122.4 . . ?
B4 B5 H5 121.6 . . ?
B10 B5 H5 122.5 . . ?
C3 C4 C5 111.31(17) . . ?
C3 C4 C6 119.47(18) . . ?
C5 C4 C6 107.13(18) . . ?
C3 C4 C4 86.23(11) . 5_675 ?
C5 C4 C4 118.75(19) . 5_675 ?
C6 C4 C4 113.41(19) . 5_675 ?
C1 B4 B3 59.96(15) . . ?
C1 B4 B5 58.90(15) . . ?
B3 B4 B5 108.58(19) . . ?
C1 B4 B8 105.8(2) . . ?
B3 B4 B8 59.33(18) . . ?
B5 B4 B8 108.2(2) . . ?
C1 B4 B9 105.3(2) . . ?
B3 B4 B9 107.6(2) . . ?
B5 B4 B9 59.83(18) . . ?
B8 B4 B9 60.13(18) . . ?
C1 B4 H4 123.7 . . ?
B3 B4 H4 121.4 . . ?
B5 B4 H4 121.3 . . ?
B8 B4 H4 122.2 . . ?
B9 B4 H4 122.5 . . ?
C7 C3 C3 135.34(16) . 5_675 ?
C7 C3 C4 129.35(19) . . ?
C3 C3 C4 91.13(11) 5_675 . ?
C2 B3 C1 57.31(12) . . ?
C2 B3 B7 59.23(15) . . ?
C1 B3 B7 105.36(18) . . ?
C2 B3 B8 106.13(19) . . ?
C1 B3 B8 105.2(2) . . ?
B7 B3 B8 60.93(18) . . ?
C2 B3 B4 104.68(19) . . ?
C1 B3 B4 57.97(15) . . ?
B7 B3 B4 108.9(2) . . ?
B8 B3 B4 60.52(19) . . ?
C2 B3 H3 124.1 . . ?
C1 B3 H3 124.7 . . ?
B7 B3 H3 121.3 . . ?
B8 B3 H3 122.0 . . ?
B4 B3 H3 122.2 . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_3l
_database_code_depnum_ccdc_archive 'CCDC 2052103'
loop_
_audit_author_name
_audit_author_address
'Chan Hoishan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H38 B20 Cl2'
_chemical_formula_weight         541.58

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.909(3)
_cell_length_b                   13.6784(11)
_cell_length_c                   13.6791(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.580(2)
_cell_angle_gamma                90
_cell_volume                     6013.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    577
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49974
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5443
_reflns_number_gt                3296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+7.5606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5443
_refine_ls_number_parameters     399
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Cl1 Cl 0.06277(5) 0.99824(11) 0.33096(11) 0.1365(7) Uani 1 1 d . . . . .
C1 C 0.21293(9) 0.9614(2) 0.1266(2) 0.0494(7) Uani 1 1 d . . . . .
C2 C 0.16633(9) 0.9951(2) 0.1290(2) 0.0475(7) Uani 1 1 d . . . . .
C11 C 0.21849(9) 0.8555(2) 0.1006(3) 0.0571(8) Uani 1 1 d . . . . .
H11A H 0.2403 0.8514 0.0690 0.068 Uiso 1 1 calc R U . . .
H11B H 0.2272 0.8175 0.1637 0.068 Uiso 1 1 calc R U . . .
C12 C 0.17887(9) 0.8125(2) 0.0281(2) 0.0510(7) Uani 1 1 d . . . . .
H12A H 0.1760 0.8285 -0.0437 0.061 Uiso 1 1 calc R U . . .
C13 C 0.13957(9) 0.8394(2) 0.0531(2) 0.0505(7) Uani 1 1 d . . . . .
C14 C 0.13297(8) 0.9182(2) 0.1039(2) 0.0479(7) Uani 1 1 d . . . . .
C15 C 0.09625(9) 0.9315(2) 0.1414(2) 0.0523(8) Uani 1 1 d . . . . .
H15A H 0.0711 0.9142 0.0865 0.063 Uiso 1 1 calc R U . . .
H15B H 0.0942 0.9998 0.1581 0.063 Uiso 1 1 calc R U . . .
C16 C 0.09918(11) 0.8698(3) 0.2356(3) 0.0670(9) Uani 1 1 d . . . . .
H16A H 0.1013 0.8015 0.2188 0.080 Uiso 1 1 calc R U . . .
H16B H 0.1243 0.8872 0.2905 0.080 Uiso 1 1 calc R U . . .
C17 C 0.06231(14) 0.8824(3) 0.2737(3) 0.0899(13) Uani 1 1 d . . . . .
H17A H 0.0628 0.8318 0.3238 0.108 Uiso 1 1 calc R U . . .
H17B H 0.0368 0.8751 0.2163 0.108 Uiso 1 1 calc R U . . .
C18 C 0.16861(10) 0.6280(2) -0.0411(3) 0.0577(8) Uani 1 1 d . . . . .
H18A H 0.1960 0.5982 -0.0207 0.069 Uiso 1 1 calc R U . . .
H18B H 0.1640 0.6596 -0.1073 0.069 Uiso 1 1 calc R U . . .
C19 C 0.16695(8) 0.7035(2) 0.0380(2) 0.0475(7) Uani 1 1 d . . . . .
H19A H 0.1812 0.6792 0.1078 0.057 Uiso 1 1 calc R U . . .
C20 C 0.12374(9) 0.7382(2) 0.0294(2) 0.0495(7) Uani 1 1 d . . . . .
C21 C 0.08815(9) 0.6897(3) -0.0081(3) 0.0672(10) Uani 1 1 d D . . . .
Cl2 Cl -0.02384(6) 0.88024(17) -0.01835(17) 0.0998(8) Uani 0.637(4) 1 d . . P A
1
C22 C 0.04419(16) 0.7179(4) -0.0045(4) 0.0566(14) Uani 0.637(4) 1 d D . P A 1
H22A H 0.0286 0.6599 0.0013 0.068 Uiso 0.637(4) 1 calc R U P A 1
H22B H 0.0463 0.7604 0.0537 0.068 Uiso 0.637(4) 1 calc R U P A 1
C23 C 0.02344(19) 0.7700(5) -0.1045(4) 0.0741(17) Uani 0.637(4) 1 d D . P A 1
H23A H 0.0233 0.7285 -0.1621 0.089 Uiso 0.637(4) 1 calc R U P A 1
H23B H 0.0386 0.8294 -0.1081 0.089 Uiso 0.637(4) 1 calc R U P A 1
C24 C -0.0212(2) 0.7952(7) -0.1105(7) 0.105(3) Uani 0.637(4) 1 d D . P A 1
H24A H -0.0353 0.7359 -0.1014 0.125 Uiso 0.637(4) 1 calc R U P A 1
H24B H -0.0357 0.8209 -0.1785 0.125 Uiso 0.637(4) 1 calc R U P A 1
Cl2' Cl -0.04902(12) 0.7970(3) -0.1581(3) 0.1076(15) Uani 0.363(4) 1 d . . P A
2
C22' C 0.0498(2) 0.7533(6) -0.0652(7) 0.047(2) Uani 0.363(4) 1 d D . P A 2
H22C H 0.0575 0.8217 -0.0622 0.057 Uiso 0.363(4) 1 calc R U P A 2
H22D H 0.0387 0.7339 -0.1370 0.057 Uiso 0.363(4) 1 calc R U P A 2
C23' C 0.0169(3) 0.7368(8) -0.0102(8) 0.070(3) Uani 0.363(4) 1 d D . P A 2
H23C H 0.0045 0.6729 -0.0298 0.084 Uiso 0.363(4) 1 calc R U P A 2
H23D H 0.0311 0.7355 0.0636 0.084 Uiso 0.363(4) 1 calc R U P A 2
C24' C -0.0182(4) 0.8130(10) -0.0326(13) 0.091(4) Uani 0.363(4) 1 d D . P A 2
H24C H -0.0067 0.8785 -0.0228 0.109 Uiso 0.363(4) 1 calc R U P A 2
H24D H -0.0344 0.8038 0.0137 0.109 Uiso 0.363(4) 1 calc R U P A 2
C31 C 0.13587(9) 0.5495(2) -0.0514(2) 0.0504(7) Uani 1 1 d . . . . .
C32 C 0.09113(9) 0.5841(2) -0.0358(2) 0.0535(8) Uani 1 1 d . . . . .
B3 B 0.20650(11) 0.9820(3) 0.2448(3) 0.0568(9) Uani 1 1 d . . . . .
H3 H 0.2076 0.9251 0.3024 0.068 Uiso 1 1 calc R U . . .
B4 B 0.25151(12) 1.0215(3) 0.2176(3) 0.0627(10) Uani 1 1 d . . . . .
H4 H 0.2822 0.9900 0.2581 0.075 Uiso 1 1 calc R U . . .
B5 B 0.23689(12) 1.0548(3) 0.0849(3) 0.0602(10) Uani 1 1 d . . . . .
H5 H 0.2581 1.0450 0.0394 0.072 Uiso 1 1 calc R U . . .
B6 B 0.18311(12) 1.0358(3) 0.0301(3) 0.0560(9) Uani 1 1 d . . . . .
H6 H 0.1692 1.0129 -0.0507 0.067 Uiso 1 1 calc R U . . .
B7 B 0.17143(12) 1.0818(3) 0.2236(3) 0.0590(10) Uani 1 1 d . . . . .
H7 H 0.1497 1.0901 0.2682 0.071 Uiso 1 1 calc R U . . .
B8 B 0.22554(13) 1.1013(3) 0.2785(3) 0.0676(11) Uani 1 1 d . . . . .
H8 H 0.2394 1.1232 0.3596 0.081 Uiso 1 1 calc R U . . .
B9 B 0.24474(13) 1.1462(3) 0.1809(3) 0.0678(11) Uani 1 1 d . . . . .
H9 H 0.2712 1.1971 0.1982 0.081 Uiso 1 1 calc R U . . .
B10 B 0.20226(13) 1.1546(3) 0.0650(3) 0.0679(11) Uani 1 1 d . . . . .
H10 H 0.2009 1.2111 0.0068 0.082 Uiso 1 1 calc R U . . .
B11 B 0.15678(12) 1.1147(3) 0.0908(3) 0.0582(10) Uani 1 1 d . . . . .
H11 H 0.1257 1.1440 0.0496 0.070 Uiso 1 1 calc R U . . .
B12 B 0.19535(13) 1.1831(3) 0.1849(3) 0.0690(11) Uani 1 1 d . . . . .
H12 H 0.1895 1.2584 0.2050 0.083 Uiso 1 1 calc R U . . .
B33 B 0.09212(13) 0.5575(3) -0.1588(3) 0.0682(11) Uani 1 1 d . . . . .
H33 H 0.0874 0.6121 -0.2206 0.082 Uiso 1 1 calc R U . . .
B34 B 0.12848(14) 0.4605(3) -0.1409(3) 0.0650(11) Uani 1 1 d . . . . .
H34 H 0.1477 0.4515 -0.1917 0.078 Uiso 1 1 calc R U . . .
B35 B 0.14852(13) 0.4332(3) -0.0078(3) 0.0602(10) Uani 1 1 d . . . . .
H35 H 0.1805 0.4066 0.0280 0.072 Uiso 1 1 calc R U . . .
B36 B 0.12518(11) 0.5133(3) 0.0577(3) 0.0542(9) Uani 1 1 d . . . . .
H36 H 0.1420 0.5396 0.1358 0.065 Uiso 1 1 calc R U . . .
B37 B 0.05101(13) 0.5177(3) -0.1165(3) 0.0714(12) Uani 1 1 d . . . . .
H37 H 0.0193 0.5462 -0.1511 0.086 Uiso 1 1 calc R U . . .
B38 B 0.07447(15) 0.4369(3) -0.1828(3) 0.0751(12) Uani 1 1 d . . . . .
H38 H 0.0581 0.4116 -0.2616 0.090 Uiso 1 1 calc R U . . .
B39 B 0.10880(14) 0.3598(3) -0.0903(3) 0.0688(11) Uani 1 1 d . . . . .
H39 H 0.1147 0.2840 -0.1086 0.083 Uiso 1 1 calc R U . . .
B40 B 0.10685(14) 0.3931(3) 0.0326(3) 0.0695(11) Uani 1 1 d . . . . .
H40 H 0.1114 0.3391 0.0948 0.083 Uiso 1 1 calc R U . . .
B41 B 0.07109(13) 0.4902(3) 0.0168(3) 0.0693(11) Uani 1 1 d . . . . .
H41 H 0.0524 0.5007 0.0686 0.083 Uiso 1 1 calc R U . . .
B42 B 0.06085(14) 0.3949(3) -0.0755(3) 0.0744(12) Uani 1 1 d . . . . .
H42 H 0.0354 0.3424 -0.0841 0.089 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
Cl1 C17 1.765(4) . ?
C1 C11 1.518(4) . ?
C1 C2 1.657(4) . ?
C1 B4 1.702(5) . ?
C1 B5 1.707(5) . ?
C1 B6 1.716(4) . ?
C1 B3 1.723(5) . ?
C2 C14 1.502(4) . ?
C2 B11 1.716(5) . ?
C2 B6 1.718(5) . ?
C2 B7 1.723(4) . ?
C2 B3 1.738(4) . ?
C11 C12 1.512(4) . ?
C12 C13 1.523(4) . ?
C12 C19 1.561(4) . ?
C13 C14 1.340(4) . ?
C13 C20 1.482(4) . ?
C14 C15 1.502(4) . ?
C15 C16 1.516(4) . ?
C16 C17 1.510(5) . ?
C18 C19 1.509(4) . ?
C18 C31 1.518(4) . ?
C19 C20 1.509(4) . ?
C20 C21 1.329(4) . ?
C21 C32 1.505(4) . ?
C21 C22' 1.553(7) . ?
C21 C22 1.555(6) . ?
Cl2 C24 1.738(9) . ?
C22 C23 1.504(6) . ?
C23 C24 1.528(7) . ?
Cl2' C24' 1.715(16) . ?
C22' C23' 1.546(8) . ?
C23' C24' 1.539(9) . ?
C31 C32 1.666(4) . ?
C31 B34 1.689(5) . ?
C31 B35 1.706(5) . ?
C31 B36 1.717(4) . ?
C31 B33 1.727(5) . ?
C32 B37 1.714(5) . ?
C32 B41 1.715(5) . ?
C32 B36 1.722(5) . ?
C32 B33 1.733(5) . ?
B3 B8 1.761(6) . ?
B3 B4 1.767(6) . ?
B3 B7 1.773(5) . ?
B4 B8 1.769(6) . ?
B4 B9 1.773(6) . ?
B4 B5 1.782(5) . ?
B5 B6 1.756(5) . ?
B5 B10 1.763(6) . ?
B5 B9 1.770(6) . ?
B6 B10 1.759(6) . ?
B6 B11 1.767(5) . ?
B7 B8 1.767(6) . ?
B7 B12 1.769(6) . ?
B7 B11 1.782(5) . ?
B8 B12 1.762(6) . ?
B8 B9 1.772(6) . ?
B9 B12 1.766(6) . ?
B9 B10 1.774(6) . ?
B10 B12 1.772(6) . ?
B10 B11 1.774(6) . ?
B11 B12 1.781(5) . ?
B33 B38 1.750(6) . ?
B33 B37 1.758(7) . ?
B33 B34 1.775(6) . ?
B34 B39 1.765(6) . ?
B34 B38 1.765(6) . ?
B34 B35 1.769(5) . ?
B35 B36 1.754(5) . ?
B35 B40 1.761(6) . ?
B35 B39 1.769(6) . ?
B36 B40 1.752(6) . ?
B36 B41 1.767(5) . ?
B37 B42 1.768(7) . ?
B37 B38 1.770(6) . ?
B37 B41 1.772(6) . ?
B38 B39 1.770(6) . ?
B38 B42 1.769(6) . ?
B39 B40 1.763(6) . ?
B39 B42 1.768(6) . ?
B40 B41 1.765(7) . ?
B40 B42 1.775(6) . ?
B41 B42 1.770(6) . ?

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
C11 C1 C2 117.4(2) . . ?
C11 C1 B4 120.5(2) . . ?
C2 C1 B4 111.5(2) . . ?
C11 C1 B5 121.9(3) . . ?
C2 C1 B5 110.9(2) . . ?
B4 C1 B5 63.0(2) . . ?
C11 C1 B6 118.2(3) . . ?
C2 C1 B6 61.22(19) . . ?
B4 C1 B6 113.8(3) . . ?
B5 C1 B6 61.7(2) . . ?
C11 C1 B3 116.0(3) . . ?
C2 C1 B3 61.87(18) . . ?
B4 C1 B3 62.1(2) . . ?
B5 C1 B3 114.0(2) . . ?
B6 C1 B3 113.9(2) . . ?
C14 C2 C1 117.0(2) . . ?
C14 C2 B11 122.9(2) . . ?
C1 C2 B11 110.3(2) . . ?
C14 C2 B6 117.4(2) . . ?
C1 C2 B6 61.10(19) . . ?
B11 C2 B6 61.9(2) . . ?
C14 C2 B7 122.8(3) . . ?
C1 C2 B7 109.8(2) . . ?
B11 C2 B7 62.4(2) . . ?
B6 C2 B7 112.9(2) . . ?
C14 C2 B3 116.8(2) . . ?
C1 C2 B3 60.93(18) . . ?
B11 C2 B3 113.2(2) . . ?
B6 C2 B3 113.0(2) . . ?
B7 C2 B3 61.6(2) . . ?
C12 C11 C1 112.0(2) . . ?
C11 C12 C13 114.6(2) . . ?
C11 C12 C19 121.0(2) . . ?
C13 C12 C19 86.7(2) . . ?
C14 C13 C20 139.1(3) . . ?
C14 C13 C12 127.9(3) . . ?
C20 C13 C12 90.4(2) . . ?
C13 C14 C15 124.6(3) . . ?
C13 C14 C2 116.4(3) . . ?
C15 C14 C2 118.9(3) . . ?
C14 C15 C16 112.7(2) . . ?
C17 C16 C15 113.1(3) . . ?
C16 C17 Cl1 111.4(3) . . ?
C19 C18 C31 110.9(2) . . ?
C20 C19 C18 114.6(2) . . ?
C20 C19 C12 88.0(2) . . ?
C18 C19 C12 121.4(3) . . ?
C21 C20 C13 140.5(3) . . ?
C21 C20 C19 127.8(3) . . ?
C13 C20 C19 90.1(2) . . ?
C20 C21 C32 116.8(3) . . ?
C20 C21 C22' 115.3(4) . . ?
C32 C21 C22' 121.6(4) . . ?
C20 C21 C22 128.8(3) . . ?
C32 C21 C22 112.8(3) . . ?
C23 C22 C21 105.3(5) . . ?
C22 C23 C24 108.9(5) . . ?
C23 C24 Cl2 113.0(6) . . ?
C23' C22' C21 107.0(6) . . ?
C24' C23' C22' 115.9(8) . . ?
C23' C24' Cl2' 107.4(11) . . ?
C18 C31 C32 117.1(2) . . ?
C18 C31 B34 120.8(3) . . ?
C32 C31 B34 111.5(2) . . ?
C18 C31 B35 122.2(3) . . ?
C32 C31 B35 111.0(2) . . ?
B34 C31 B35 62.8(2) . . ?
C18 C31 B36 118.3(2) . . ?
C32 C31 B36 61.18(19) . . ?
B34 C31 B36 113.4(3) . . ?
B35 C31 B36 61.7(2) . . ?
C18 C31 B33 116.0(3) . . ?
C32 C31 B33 61.4(2) . . ?
B34 C31 B33 62.6(2) . . ?
B35 C31 B33 114.1(3) . . ?
B36 C31 B33 113.3(3) . . ?
C21 C32 C31 116.2(2) . . ?
C21 C32 B37 124.6(3) . . ?
C31 C32 B37 109.6(2) . . ?
C21 C32 B41 123.1(3) . . ?
C31 C32 B41 109.9(3) . . ?
B37 C32 B41 62.2(2) . . ?
C21 C32 B36 115.8(2) . . ?
C31 C32 B36 60.86(18) . . ?
B37 C32 B36 112.8(3) . . ?
B41 C32 B36 61.9(2) . . ?
C21 C32 B33 118.0(3) . . ?
C31 C32 B33 61.06(19) . . ?
B37 C32 B33 61.3(2) . . ?
B41 C32 B33 112.6(3) . . ?
B36 C32 B33 112.8(2) . . ?
C1 B3 C2 57.20(17) . . ?
C1 B3 B8 104.6(3) . . ?
C2 B3 B8 105.0(3) . . ?
C1 B3 B4 58.4(2) . . ?
C2 B3 B4 104.8(3) . . ?
B8 B3 B4 60.2(2) . . ?
C1 B3 B7 104.6(2) . . ?
C2 B3 B7 58.76(18) . . ?
B8 B3 B7 60.0(2) . . ?
B4 B3 B7 108.0(3) . . ?
C1 B4 B3 59.51(19) . . ?
C1 B4 B8 105.1(3) . . ?
B3 B4 B8 59.7(2) . . ?
C1 B4 B9 104.9(3) . . ?
B3 B4 B9 108.1(3) . . ?
B8 B4 B9 60.0(2) . . ?
C1 B4 B5 58.6(2) . . ?
B3 B4 B5 108.3(3) . . ?
B8 B4 B5 107.6(3) . . ?
B9 B4 B5 59.7(2) . . ?
C1 B5 B6 59.40(19) . . ?
C1 B5 B10 105.4(3) . . ?
B6 B5 B10 60.0(2) . . ?
C1 B5 B9 104.8(3) . . ?
B6 B5 B9 108.2(3) . . ?
B10 B5 B9 60.3(2) . . ?
C1 B5 B4 58.4(2) . . ?
B6 B5 B4 108.1(3) . . ?
B10 B5 B4 108.1(3) . . ?
B9 B5 B4 59.9(2) . . ?
C1 B6 C2 57.68(18) . . ?
C1 B6 B5 58.86(19) . . ?
C2 B6 B5 105.8(2) . . ?
C1 B6 B10 105.2(3) . . ?
C2 B6 B10 105.8(3) . . ?
B5 B6 B10 60.2(2) . . ?
C1 B6 B11 105.3(2) . . ?
C2 B6 B11 59.0(2) . . ?
B5 B6 B11 108.7(3) . . ?
B10 B6 B11 60.4(2) . . ?
C2 B7 B8 105.4(3) . . ?
C2 B7 B12 105.1(3) . . ?
B8 B7 B12 59.8(2) . . ?
C2 B7 B3 59.61(19) . . ?
B8 B7 B3 59.7(2) . . ?
B12 B7 B3 107.7(3) . . ?
C2 B7 B11 58.59(19) . . ?
B8 B7 B11 108.0(3) . . ?
B12 B7 B11 60.2(2) . . ?
B3 B7 B11 108.4(3) . . ?
B3 B8 B12 108.6(3) . . ?
B3 B8 B7 60.3(2) . . ?
B12 B8 B7 60.2(2) . . ?
B3 B8 B4 60.1(2) . . ?
B12 B8 B4 108.1(3) . . ?
B7 B8 B4 108.2(3) . . ?
B3 B8 B9 108.4(3) . . ?
B12 B8 B9 60.0(2) . . ?
B7 B8 B9 108.3(3) . . ?
B4 B8 B9 60.1(2) . . ?
B12 B9 B5 107.7(3) . . ?
B12 B9 B8 59.7(2) . . ?
B5 B9 B8 108.0(3) . . ?
B12 B9 B10 60.1(2) . . ?
B5 B9 B10 59.7(2) . . ?
B8 B9 B10 107.9(3) . . ?
B12 B9 B4 107.7(3) . . ?
B5 B9 B4 60.4(2) . . ?
B8 B9 B4 59.9(2) . . ?
B10 B9 B4 108.1(3) . . ?
B6 B10 B5 59.8(2) . . ?
B6 B10 B12 107.9(3) . . ?
B5 B10 B12 107.8(3) . . ?
B6 B10 B9 107.9(3) . . ?
B5 B10 B9 60.1(2) . . ?
B12 B10 B9 59.8(2) . . ?
B6 B10 B11 60.0(2) . . ?
B5 B10 B11 108.0(3) . . ?
B12 B10 B11 60.3(2) . . ?
B9 B10 B11 108.2(3) . . ?
C2 B11 B6 59.11(19) . . ?
C2 B11 B10 105.2(3) . . ?
B6 B11 B10 59.6(2) . . ?
C2 B11 B12 104.9(3) . . ?
B6 B11 B12 107.2(3) . . ?
B10 B11 B12 59.8(2) . . ?
C2 B11 B7 58.99(19) . . ?
B6 B11 B7 107.8(3) . . ?
B10 B11 B7 107.6(3) . . ?
B12 B11 B7 59.5(2) . . ?
B8 B12 B9 60.3(2) . . ?
B8 B12 B7 60.1(2) . . ?
B9 B12 B7 108.4(3) . . ?
B8 B12 B10 108.4(3) . . ?
B9 B12 B10 60.2(2) . . ?
B7 B12 B10 108.3(3) . . ?
B8 B12 B11 108.3(3) . . ?
B9 B12 B11 108.2(3) . . ?
B7 B12 B11 60.3(2) . . ?
B10 B12 B11 59.9(2) . . ?
C31 B33 C32 57.57(17) . . ?
C31 B33 B38 104.4(3) . . ?
C32 B33 B38 105.5(3) . . ?
C31 B33 B37 104.8(3) . . ?
C32 B33 B37 58.8(2) . . ?
B38 B33 B37 60.6(3) . . ?
C31 B33 B34 57.6(2) . . ?
C32 B33 B34 104.5(3) . . ?
B38 B33 B34 60.1(2) . . ?
B37 B33 B34 108.1(3) . . ?
C31 B34 B39 105.4(3) . . ?
C31 B34 B38 105.4(3) . . ?
B39 B34 B38 60.2(2) . . ?
C31 B34 B35 59.1(2) . . ?
B39 B34 B35 60.1(2) . . ?
B38 B34 B35 108.3(3) . . ?
C31 B34 B33 59.8(2) . . ?
B39 B34 B33 107.8(3) . . ?
B38 B34 B33 59.2(2) . . ?
B35 B34 B33 108.8(3) . . ?
C31 B35 B36 59.47(19) . . ?
C31 B35 B40 105.2(3) . . ?
B36 B35 B40 59.8(2) . . ?
C31 B35 B39 104.5(3) . . ?
B36 B35 B39 107.7(3) . . ?
B40 B35 B39 59.9(2) . . ?
C31 B35 B34 58.1(2) . . ?
B36 B35 B34 107.8(3) . . ?
B40 B35 B34 107.8(3) . . ?
B39 B35 B34 59.9(2) . . ?
C31 B36 C32 57.96(18) . . ?
C31 B36 B40 105.1(2) . . ?
C32 B36 B40 105.7(3) . . ?
C31 B36 B35 58.85(19) . . ?
C32 B36 B35 106.1(2) . . ?
B40 B36 B35 60.3(2) . . ?
C31 B36 B41 105.2(2) . . ?
C32 B36 B41 58.9(2) . . ?
B40 B36 B41 60.2(2) . . ?
B35 B36 B41 108.6(3) . . ?
C32 B37 B33 59.9(2) . . ?
C32 B37 B42 105.5(3) . . ?
B33 B37 B42 108.1(3) . . ?
C32 B37 B38 105.5(3) . . ?
B33 B37 B38 59.5(3) . . ?
B42 B37 B38 60.0(2) . . ?
C32 B37 B41 58.9(2) . . ?
B33 B37 B41 108.7(3) . . ?
B42 B37 B41 60.0(2) . . ?
B38 B37 B41 107.9(3) . . ?
B33 B38 B34 60.7(2) . . ?
B33 B38 B37 59.9(2) . . ?
B34 B38 B37 108.0(3) . . ?
B33 B38 B39 108.7(3) . . ?
B34 B38 B39 59.9(2) . . ?
B37 B38 B39 107.9(3) . . ?
B33 B38 B42 108.4(3) . . ?
B34 B38 B42 108.0(3) . . ?
B37 B38 B42 59.9(3) . . ?
B39 B38 B42 60.0(3) . . ?
B40 B39 B34 107.8(3) . . ?
B40 B39 B35 59.8(2) . . ?
B34 B39 B35 60.1(2) . . ?
B40 B39 B42 60.3(2) . . ?
B34 B39 B42 108.0(3) . . ?
B35 B39 B42 108.2(3) . . ?
B40 B39 B38 108.1(3) . . ?
B34 B39 B38 59.9(2) . . ?
B35 B39 B38 108.1(3) . . ?
B42 B39 B38 60.0(3) . . ?
B36 B40 B35 59.9(2) . . ?
B36 B40 B39 108.1(3) . . ?
B35 B40 B39 60.3(2) . . ?
B36 B40 B41 60.3(2) . . ?
B35 B40 B41 108.4(3) . . ?
B39 B40 B41 108.1(3) . . ?
B36 B40 B42 108.2(3) . . ?
B35 B40 B42 108.3(3) . . ?
B39 B40 B42 60.0(2) . . ?
B41 B40 B42 60.0(2) . . ?
C32 B41 B40 105.4(3) . . ?
C32 B41 B36 59.3(2) . . ?
B40 B41 B36 59.5(2) . . ?
C32 B41 B42 105.4(3) . . ?
B40 B41 B42 60.3(2) . . ?
B36 B41 B42 107.7(3) . . ?
C32 B41 B37 58.9(2) . . ?
B40 B41 B37 108.0(3) . . ?
B36 B41 B37 107.9(3) . . ?
B42 B41 B37 59.9(2) . . ?
B37 B42 B39 108.0(3) . . ?
B37 B42 B41 60.1(2) . . ?
B39 B42 B41 107.7(3) . . ?
B37 B42 B38 60.1(3) . . ?
B39 B42 B38 60.0(3) . . ?
B41 B42 B38 108.0(3) . . ?
B37 B42 B40 107.8(3) . . ?
B39 B42 B40 59.7(2) . . ?
B41 B42 B40 59.7(2) . . ?
B38 B42 B40 107.6(3) . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_3q
_database_code_depnum_ccdc_archive 'CCDC 2052105'
loop_
_audit_author_name
_audit_author_address
'Chan Hoishan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H46 B20 Cl2'
_chemical_formula_weight         597.69

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7538(5)
_cell_length_b                   12.8616(6)
_cell_length_c                   21.8976(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3310.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    553
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73864
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5990
_reflns_number_gt                5240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.4948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.519(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5990
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.43007(9) 0.87875(8) 0.12196(4) 0.0664(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08425(10) 0.65742(10) 0.04925(4) 0.0806(4) Uani 1 1 d . . . . .
C1 C 0.3163(2) 0.7988(2) 0.44200(11) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.3099(2) 0.8611(2) 0.37378(11) 0.0291(5) Uani 1 1 d . . . . .
C11 C 0.3133(2) 0.6773(2) 0.44185(11) 0.0312(6) Uani 1 1 d . . . . .
C12 C 0.4333(3) 0.6318(2) 0.43740(15) 0.0456(7) Uani 1 1 d . . . . .
H12A H 0.4689 0.6557 0.4005 0.068 Uiso 1 1 calc R U . . .
H12B H 0.4773 0.6540 0.4720 0.068 Uiso 1 1 calc R U . . .
H12C H 0.4290 0.5573 0.4369 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2596(3) 0.6373(3) 0.50117(13) 0.0507(8) Uani 1 1 d . . . . .
H13A H 0.1840 0.6648 0.5051 0.076 Uiso 1 1 calc R U . . .
H13B H 0.2565 0.5627 0.5003 0.076 Uiso 1 1 calc R U . . .
H13C H 0.3048 0.6594 0.5353 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2382(2) 0.6437(2) 0.38757(11) 0.0282(5) Uani 1 1 d . . . . .
H14A H 0.1576 0.6524 0.3979 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2638(2) 0.6961(2) 0.32699(11) 0.0278(5) Uani 1 1 d . . . . .
C16 C 0.3053(2) 0.7917(2) 0.31821(11) 0.0287(5) Uani 1 1 d . . . . .
C17 C 0.3611(2) 0.8276(2) 0.25982(12) 0.0345(6) Uani 1 1 d . . . . .
H17A H 0.3717 0.7676 0.2336 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4359 0.8546 0.2697 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2965(3) 0.9107(2) 0.22387(14) 0.0454(7) Uani 1 1 d . . . . .
H18A H 0.2320 0.8785 0.2037 0.055 Uiso 1 1 calc R U . . .
H18B H 0.2672 0.9621 0.2522 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3688(3) 0.9651(3) 0.17634(16) 0.0575(9) Uani 1 1 d . . . . .
H19A H 0.4294 1.0026 0.1968 0.069 Uiso 1 1 calc R U . . .
H19B H 0.3222 1.0156 0.1550 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1711(3) 0.4469(2) 0.36062(12) 0.0351(6) Uani 1 1 d . . . . .
C21 C 0.2068(4) 0.3774(3) 0.41437(13) 0.0602(10) Uani 1 1 d . . . . .
H21A H 0.2821 0.3511 0.4073 0.090 Uiso 1 1 calc R U . . .
H21B H 0.2060 0.4173 0.4514 0.090 Uiso 1 1 calc R U . . .
H21C H 0.1546 0.3203 0.4180 0.090 Uiso 1 1 calc R U . . .
C22 C 0.0506(3) 0.4880(3) 0.37288(16) 0.0510(8) Uani 1 1 d . . . . .
H22A H 0.0271 0.5316 0.3396 0.077 Uiso 1 1 calc R U . . .
H22B H -0.0010 0.4305 0.3766 0.077 Uiso 1 1 calc R U . . .
H22C H 0.0503 0.5275 0.4101 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2569(2) 0.5367(2) 0.35407(11) 0.0294(6) Uani 1 1 d . . . . .
H23A H 0.3344 0.5114 0.3613 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2518(2) 0.59625(19) 0.29422(11) 0.0264(5) Uani 1 1 d . . . . .
C25 C 0.2170(2) 0.56249(19) 0.23997(11) 0.0275(5) Uani 1 1 d . . . . .
C26 C 0.1818(2) 0.6313(2) 0.18766(11) 0.0335(6) Uani 1 1 d . . . . .
H26A H 0.1771 0.7021 0.2027 0.040 Uiso 1 1 calc R U . . .
H26B H 0.1058 0.6110 0.1752 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2579(3) 0.6313(3) 0.13084(12) 0.0432(7) Uani 1 1 d . . . . .
H27A H 0.3342 0.6524 0.1425 0.052 Uiso 1 1 calc R U . . .
H27B H 0.2624 0.5611 0.1147 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2150(3) 0.7029(3) 0.08158(14) 0.0571(9) Uani 1 1 d . . . . .
H28A H 0.2719 0.7083 0.0496 0.069 Uiso 1 1 calc R U . . .
H28B H 0.2035 0.7717 0.0986 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1746(2) 0.3831(2) 0.30018(11) 0.0306(6) Uani 1 1 d . . . . .
C32 C 0.1996(2) 0.44698(19) 0.23371(11) 0.0275(5) Uani 1 1 d . . . . .
B3 B 0.1926(3) 0.8643(3) 0.42171(14) 0.0348(7) Uani 1 1 d . . . . .
H3 H 0.1116 0.8250 0.4115 0.042 Uiso 1 1 calc R U . . .
B4 B 0.2485(3) 0.8721(3) 0.49704(14) 0.0362(7) Uani 1 1 d . . . . .
H4 H 0.2033 0.8386 0.5364 0.043 Uiso 1 1 calc R U . . .
B5 B 0.3992(3) 0.8685(3) 0.49139(14) 0.0343(7) Uani 1 1 d . . . . .
H5 H 0.4518 0.8321 0.5270 0.041 Uiso 1 1 calc R U . . .
B6 B 0.4372(3) 0.8604(3) 0.41319(14) 0.0349(7) Uani 1 1 d . . . . .
H6 H 0.5136 0.8189 0.3975 0.042 Uiso 1 1 calc R U . . .
B7 B 0.2361(3) 0.9762(3) 0.38109(16) 0.0423(8) Uani 1 1 d . . . . .
H7 H 0.1831 1.0101 0.3448 0.051 Uiso 1 1 calc R U . . .
B8 B 0.1991(3) 0.9853(3) 0.45987(16) 0.0472(9) Uani 1 1 d . . . . .
H8 H 0.1218 1.0260 0.4750 0.057 Uiso 1 1 calc R U . . .
B9 B 0.3274(3) 0.9885(3) 0.50291(16) 0.0434(8) Uani 1 1 d . . . . .
H9 H 0.3337 1.0317 0.5461 0.052 Uiso 1 1 calc R U . . .
B10 B 0.4442(3) 0.9807(3) 0.45146(16) 0.0443(8) Uani 1 1 d . . . . .
H10 H 0.5261 1.0184 0.4613 0.053 Uiso 1 1 calc R U . . .
B11 B 0.3876(3) 0.9743(3) 0.37622(17) 0.0426(8) Uani 1 1 d . . . . .
H11 H 0.4323 1.0076 0.3367 0.051 Uiso 1 1 calc R U . . .
B12 B 0.3202(4) 1.0534(3) 0.43179(17) 0.0517(10) Uani 1 1 d . . . . .
H12 H 0.3216 1.1388 0.4287 0.062 Uiso 1 1 calc R U . . .
B33 B 0.3043(3) 0.3676(2) 0.26347(15) 0.0354(7) Uani 1 1 d . . . . .
H33 H 0.3853 0.3966 0.2820 0.042 Uiso 1 1 calc R U . . .
B34 B 0.2324(3) 0.2601(3) 0.29592(16) 0.0415(8) Uani 1 1 d . . . . .
H34 H 0.2671 0.2177 0.3354 0.050 Uiso 1 1 calc R U . . .
B35 B 0.0841(3) 0.2821(3) 0.28723(15) 0.0405(8) Uani 1 1 d . . . . .
H35 H 0.0224 0.2548 0.3215 0.049 Uiso 1 1 calc R U . . .
B36 B 0.0640(3) 0.4008(3) 0.24772(14) 0.0343(7) Uani 1 1 d . . . . .
H36 H -0.0101 0.4512 0.2558 0.041 Uiso 1 1 calc R U . . .
B37 B 0.2739(3) 0.3700(3) 0.18415(15) 0.0392(7) Uani 1 1 d . . . . .
H37 H 0.3355 0.4002 0.1507 0.047 Uiso 1 1 calc R U . . .
B38 B 0.2944(3) 0.2499(3) 0.22269(17) 0.0456(9) Uani 1 1 d . . . . .
H38 H 0.3696 0.2011 0.2142 0.055 Uiso 1 1 calc R U . . .
B39 B 0.1567(3) 0.1962(3) 0.23724(16) 0.0463(9) Uani 1 1 d . . . . .
H39 H 0.1418 0.1118 0.2383 0.056 Uiso 1 1 calc R U . . .
B40 B 0.0531(3) 0.2826(3) 0.20783(15) 0.0414(8) Uani 1 1 d . . . . .
H40 H -0.0288 0.2547 0.1899 0.050 Uiso 1 1 calc R U . . .
B41 B 0.1259(3) 0.3897(3) 0.17457(15) 0.0358(7) Uani 1 1 d . . . . .
H41 H 0.0919 0.4322 0.1350 0.043 Uiso 1 1 calc R U . . .
B42 B 0.1833(3) 0.2624(3) 0.16823(16) 0.0436(8) Uani 1 1 d . . . . .
H42 H 0.1864 0.2209 0.1243 0.052 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
Cl1 C19 1.780(4) . ?
Cl2 C28 1.790(4) . ?
C1 C11 1.564(4) . ?
C1 C2 1.697(3) . ?
C1 B5 1.710(4) . ?
C1 B4 1.725(4) . ?
C1 B3 1.738(4) . ?
C1 B6 1.744(4) . ?
C2 C16 1.510(4) . ?
C2 B11 1.719(4) . ?
C2 B7 1.723(4) . ?
C2 B6 1.727(4) . ?
C2 B3 1.734(4) . ?
C11 C12 1.530(4) . ?
C11 C13 1.533(4) . ?
C11 C14 1.542(3) . ?
C14 C15 1.518(3) . ?
C14 C23 1.575(4) . ?
C15 C16 1.336(4) . ?
C15 C24 1.478(3) . ?
C16 C17 1.509(4) . ?
C17 C18 1.529(4) . ?
C18 C19 1.515(5) . ?
C20 C22 1.535(4) . ?
C20 C21 1.537(4) . ?
C20 C23 1.540(4) . ?
C20 C31 1.558(4) . ?
C23 C24 1.519(3) . ?
C24 C25 1.329(4) . ?
C25 C26 1.505(4) . ?
C25 C32 1.506(4) . ?
C26 C27 1.533(4) . ?
C27 C28 1.506(4) . ?
C31 C32 1.697(3) . ?
C31 B35 1.704(4) . ?
C31 B34 1.725(4) . ?
C31 B33 1.735(4) . ?
C31 B36 1.750(4) . ?
C32 B37 1.709(4) . ?
C32 B41 1.724(4) . ?
C32 B33 1.727(4) . ?
C32 B36 1.729(4) . ?
B3 B7 1.767(5) . ?
B3 B8 1.768(5) . ?
B3 B4 1.779(4) . ?
B4 B9 1.766(5) . ?
B4 B8 1.766(5) . ?
B4 B5 1.776(4) . ?
B5 B10 1.768(5) . ?
B5 B6 1.773(4) . ?
B5 B9 1.777(5) . ?
B6 B10 1.762(5) . ?
B6 B11 1.772(5) . ?
B7 B8 1.783(5) . ?
B7 B11 1.784(5) . ?
B7 B12 1.788(5) . ?
B8 B9 1.779(5) . ?
B8 B12 1.781(6) . ?
B9 B12 1.769(5) . ?
B9 B10 1.778(5) . ?
B10 B11 1.779(5) . ?
B10 B12 1.785(5) . ?
B11 B12 1.774(5) . ?
B33 B38 1.761(5) . ?
B33 B34 1.769(5) . ?
B33 B37 1.773(5) . ?
B34 B39 1.766(5) . ?
B34 B38 1.767(5) . ?
B34 B35 1.777(5) . ?
B35 B36 1.771(5) . ?
B35 B39 1.774(5) . ?
B35 B40 1.776(5) . ?
B36 B40 1.758(5) . ?
B36 B41 1.765(4) . ?
B37 B41 1.771(5) . ?
B37 B38 1.776(5) . ?
B37 B42 1.780(5) . ?
B38 B42 1.776(5) . ?
B38 B39 1.789(5) . ?
B39 B42 1.763(5) . ?
B39 B40 1.770(5) . ?
B40 B41 1.777(5) . ?
B40 B42 1.778(5) . ?
B41 B42 1.776(5) . ?

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
C11 C1 C2 118.0(2) . . ?
C11 C1 B5 122.6(2) . . ?
C2 C1 B5 109.6(2) . . ?
C11 C1 B4 122.5(2) . . ?
C2 C1 B4 109.7(2) . . ?
B5 C1 B4 62.28(17) . . ?
C11 C1 B3 117.7(2) . . ?
C2 C1 B3 60.60(16) . . ?
B5 C1 B3 112.6(2) . . ?
B4 C1 B3 61.80(17) . . ?
C11 C1 B6 118.1(2) . . ?
C2 C1 B6 60.24(16) . . ?
B5 C1 B6 61.75(17) . . ?
B4 C1 B6 112.4(2) . . ?
B3 C1 B6 111.7(2) . . ?
C16 C2 C1 115.6(2) . . ?
C16 C2 B11 123.0(2) . . ?
C1 C2 B11 110.4(2) . . ?
C16 C2 B7 124.4(2) . . ?
C1 C2 B7 110.2(2) . . ?
B11 C2 B7 62.44(19) . . ?
C16 C2 B6 115.5(2) . . ?
C1 C2 B6 61.25(15) . . ?
B11 C2 B6 61.88(18) . . ?
B7 C2 B6 113.2(2) . . ?
C16 C2 B3 118.3(2) . . ?
C1 C2 B3 60.89(16) . . ?
B11 C2 B3 112.6(2) . . ?
B7 C2 B3 61.49(19) . . ?
B6 C2 B3 112.75(19) . . ?
C12 C11 C13 107.8(3) . . ?
C12 C11 C14 111.8(2) . . ?
C13 C11 C14 108.9(2) . . ?
C12 C11 C1 111.2(2) . . ?
C13 C11 C1 110.0(2) . . ?
C14 C11 C1 107.1(2) . . ?
C15 C14 C11 115.8(2) . . ?
C15 C14 C23 87.34(18) . . ?
C11 C14 C23 121.6(2) . . ?
C16 C15 C24 139.8(2) . . ?
C16 C15 C14 127.4(2) . . ?
C24 C15 C14 91.09(19) . . ?
C15 C16 C17 124.2(2) . . ?
C15 C16 C2 116.2(2) . . ?
C17 C16 C2 119.1(2) . . ?
C16 C17 C18 115.8(2) . . ?
C19 C18 C17 113.5(3) . . ?
C18 C19 Cl1 113.5(2) . . ?
C22 C20 C21 108.6(3) . . ?
C22 C20 C23 111.3(2) . . ?
C21 C20 C23 109.2(2) . . ?
C22 C20 C31 110.8(2) . . ?
C21 C20 C31 109.7(2) . . ?
C23 C20 C31 107.3(2) . . ?
C24 C23 C20 115.6(2) . . ?
C24 C23 C14 87.45(18) . . ?
C20 C23 C14 121.3(2) . . ?
C25 C24 C15 138.3(2) . . ?
C25 C24 C23 128.2(2) . . ?
C15 C24 C23 90.91(19) . . ?
C24 C25 C26 124.9(2) . . ?
C24 C25 C32 116.4(2) . . ?
C26 C25 C32 118.3(2) . . ?
C25 C26 C27 117.2(2) . . ?
C28 C27 C26 112.7(3) . . ?
C27 C28 Cl2 111.8(2) . . ?
C20 C31 C32 118.59(19) . . ?
C20 C31 B35 121.8(2) . . ?
C32 C31 B35 109.5(2) . . ?
C20 C31 B34 122.7(2) . . ?
C32 C31 B34 109.2(2) . . ?
B35 C31 B34 62.41(19) . . ?
C20 C31 B33 118.6(2) . . ?
C32 C31 B33 60.42(16) . . ?
B35 C31 B33 112.6(2) . . ?
B34 C31 B33 61.52(18) . . ?
C20 C31 B36 118.0(2) . . ?
C32 C31 B36 60.19(16) . . ?
B35 C31 B36 61.66(18) . . ?
B34 C31 B36 112.1(2) . . ?
B33 C31 B36 111.3(2) . . ?
C25 C32 C31 115.0(2) . . ?
C25 C32 B37 124.1(2) . . ?
C31 C32 B37 110.6(2) . . ?
C25 C32 B41 123.9(2) . . ?
C31 C32 B41 110.5(2) . . ?
B37 C32 B41 62.11(18) . . ?
C25 C32 B33 116.9(2) . . ?
C31 C32 B33 60.88(16) . . ?
B37 C32 B33 62.14(18) . . ?
B41 C32 B33 112.9(2) . . ?
C25 C32 B36 116.6(2) . . ?
C31 C32 B36 61.44(16) . . ?
B37 C32 B36 112.6(2) . . ?
B41 C32 B36 61.48(17) . . ?
B33 C32 B36 112.8(2) . . ?
C2 B3 C1 58.50(15) . . ?
C2 B3 B7 58.96(18) . . ?
C1 B3 B7 106.3(2) . . ?
C2 B3 B8 105.8(2) . . ?
C1 B3 B8 105.6(2) . . ?
B7 B3 B8 60.6(2) . . ?
C2 B3 B4 105.6(2) . . ?
C1 B3 B4 58.73(16) . . ?
B7 B3 B4 108.3(2) . . ?
B8 B3 B4 59.73(19) . . ?
C1 B4 B9 105.8(2) . . ?
C1 B4 B8 106.3(2) . . ?
B9 B4 B8 60.5(2) . . ?
C1 B4 B5 58.44(17) . . ?
B9 B4 B5 60.23(19) . . ?
B8 B4 B5 108.5(3) . . ?
C1 B4 B3 59.47(16) . . ?
B9 B4 B3 108.0(2) . . ?
B8 B4 B3 59.83(19) . . ?
B5 B4 B3 107.6(2) . . ?
C1 B5 B10 106.6(2) . . ?
C1 B5 B6 60.09(16) . . ?
B10 B5 B6 59.68(19) . . ?
C1 B5 B4 59.28(16) . . ?
B10 B5 B4 108.1(2) . . ?
B6 B5 B4 108.6(2) . . ?
C1 B5 B9 105.9(2) . . ?
B10 B5 B9 60.2(2) . . ?
B6 B5 B9 107.9(2) . . ?
B4 B5 B9 59.6(2) . . ?
C2 B6 C1 58.51(15) . . ?
C2 B6 B10 105.9(2) . . ?
C1 B6 B10 105.3(2) . . ?
C2 B6 B11 58.84(17) . . ?
C1 B6 B11 105.8(2) . . ?
B10 B6 B11 60.4(2) . . ?
C2 B6 B5 105.3(2) . . ?
C1 B6 B5 58.16(16) . . ?
B10 B6 B5 60.03(19) . . ?
B11 B6 B5 108.1(2) . . ?
C2 B7 B3 59.55(17) . . ?
C2 B7 B8 105.6(2) . . ?
B3 B7 B8 59.7(2) . . ?
C2 B7 B11 58.68(18) . . ?
B3 B7 B11 107.9(2) . . ?
B8 B7 B11 107.6(3) . . ?
C2 B7 B12 104.9(2) . . ?
B3 B7 B12 107.5(2) . . ?
B8 B7 B12 59.8(2) . . ?
B11 B7 B12 59.5(2) . . ?
B4 B8 B3 60.44(18) . . ?
B4 B8 B9 59.75(19) . . ?
B3 B8 B9 107.9(2) . . ?
B4 B8 B12 107.6(2) . . ?
B3 B8 B12 107.7(2) . . ?
B9 B8 B12 59.6(2) . . ?
B4 B8 B7 108.1(2) . . ?
B3 B8 B7 59.69(18) . . ?
B9 B8 B7 107.9(3) . . ?
B12 B8 B7 60.2(2) . . ?
B4 B9 B12 108.1(2) . . ?
B4 B9 B5 60.17(18) . . ?
B12 B9 B5 107.9(2) . . ?
B4 B9 B10 108.1(2) . . ?
B12 B9 B10 60.4(2) . . ?
B5 B9 B10 59.6(2) . . ?
B4 B9 B8 59.7(2) . . ?
B12 B9 B8 60.3(2) . . ?
B5 B9 B8 107.9(2) . . ?
B10 B9 B8 108.5(2) . . ?
B6 B10 B5 60.29(18) . . ?
B6 B10 B9 108.4(2) . . ?
B5 B10 B9 60.15(19) . . ?
B6 B10 B11 60.06(18) . . ?
B5 B10 B11 108.0(2) . . ?
B9 B10 B11 107.5(3) . . ?
B6 B10 B12 107.9(2) . . ?
B5 B10 B12 107.7(3) . . ?
B9 B10 B12 59.5(2) . . ?
B11 B10 B12 59.7(2) . . ?
C2 B11 B6 59.28(17) . . ?
C2 B11 B12 105.7(2) . . ?
B6 B11 B12 107.9(3) . . ?
C2 B11 B10 105.5(2) . . ?
B6 B11 B10 59.50(19) . . ?
B12 B11 B10 60.3(2) . . ?
C2 B11 B7 58.88(18) . . ?
B6 B11 B7 108.2(2) . . ?
B12 B11 B7 60.3(2) . . ?
B10 B11 B7 108.5(3) . . ?
B9 B12 B11 108.1(2) . . ?
B9 B12 B8 60.2(2) . . ?
B11 B12 B8 108.1(2) . . ?
B9 B12 B10 60.0(2) . . ?
B11 B12 B10 60.0(2) . . ?
B8 B12 B10 108.1(2) . . ?
B9 B12 B7 108.1(3) . . ?
B11 B12 B7 60.12(19) . . ?
B8 B12 B7 59.9(2) . . ?
B10 B12 B7 108.0(2) . . ?
C32 B33 C31 58.70(15) . . ?
C32 B33 B38 105.6(2) . . ?
C31 B33 B38 106.0(2) . . ?
C32 B33 B34 105.8(2) . . ?
C31 B33 B34 58.95(18) . . ?
B38 B33 B34 60.1(2) . . ?
C32 B33 B37 58.43(17) . . ?
C31 B33 B37 105.9(2) . . ?
B38 B33 B37 60.3(2) . . ?
B34 B33 B37 108.1(2) . . ?
C31 B34 B39 105.5(2) . . ?
C31 B34 B38 106.2(2) . . ?
B39 B34 B38 60.9(2) . . ?
C31 B34 B33 59.53(17) . . ?
B39 B34 B33 108.2(2) . . ?
B38 B34 B33 59.7(2) . . ?
C31 B34 B35 58.23(17) . . ?
B39 B34 B35 60.1(2) . . ?
B38 B34 B35 108.6(2) . . ?
B33 B34 B35 107.6(2) . . ?
C31 B35 B36 60.45(17) . . ?
C31 B35 B39 106.1(2) . . ?
B36 B35 B39 107.4(2) . . ?
C31 B35 B40 106.7(2) . . ?
B36 B35 B40 59.40(18) . . ?
B39 B35 B40 59.8(2) . . ?
C31 B35 B34 59.36(18) . . ?
B36 B35 B34 108.7(2) . . ?
B39 B35 B34 59.7(2) . . ?
B40 B35 B34 107.9(3) . . ?
C32 B36 C31 58.38(15) . . ?
C32 B36 B40 106.0(2) . . ?
C31 B36 B40 105.6(2) . . ?
C32 B36 B41 59.12(16) . . ?
C31 B36 B41 106.2(2) . . ?
B40 B36 B41 60.61(19) . . ?
C32 B36 B35 105.1(2) . . ?
C31 B36 B35 57.89(17) . . ?
B40 B36 B35 60.46(19) . . ?
B41 B36 B35 108.6(2) . . ?
C32 B37 B41 59.35(17) . . ?
C32 B37 B33 59.43(17) . . ?
B41 B37 B33 108.5(2) . . ?
C32 B37 B38 105.8(2) . . ?
B41 B37 B38 108.3(3) . . ?
B33 B37 B38 59.48(19) . . ?
C32 B37 B42 105.6(2) . . ?
B41 B37 B42 60.02(19) . . ?
B33 B37 B42 107.4(2) . . ?
B38 B37 B42 59.9(2) . . ?
B33 B38 B34 60.22(19) . . ?
B33 B38 B42 108.2(2) . . ?
B34 B38 B42 107.4(3) . . ?
B33 B38 B37 60.20(19) . . ?
B34 B38 B37 108.1(2) . . ?
B42 B38 B37 60.17(19) . . ?
B33 B38 B39 107.5(3) . . ?
B34 B38 B39 59.6(2) . . ?
B42 B38 B39 59.3(2) . . ?
B37 B38 B39 107.3(2) . . ?
B42 B39 B34 108.0(2) . . ?
B42 B39 B40 60.5(2) . . ?
B34 B39 B40 108.6(2) . . ?
B42 B39 B35 108.3(2) . . ?
B34 B39 B35 60.25(19) . . ?
B40 B39 B35 60.2(2) . . ?
B42 B39 B38 60.0(2) . . ?
B34 B39 B38 59.6(2) . . ?
B40 B39 B38 108.4(2) . . ?
B35 B39 B38 107.7(2) . . ?
B36 B40 B39 108.2(2) . . ?
B36 B40 B35 60.13(18) . . ?
B39 B40 B35 60.0(2) . . ?
B36 B40 B41 59.90(18) . . ?
B39 B40 B41 107.7(2) . . ?
B35 B40 B41 107.8(2) . . ?
B36 B40 B42 107.8(2) . . ?
B39 B40 B42 59.6(2) . . ?
B35 B40 B42 107.5(2) . . ?
B41 B40 B42 59.94(19) . . ?
C32 B41 B36 59.40(16) . . ?
C32 B41 B37 58.54(17) . . ?
B36 B41 B37 108.0(2) . . ?
C32 B41 B42 105.2(2) . . ?
B36 B41 B42 107.6(2) . . ?
B37 B41 B42 60.3(2) . . ?
C32 B41 B40 105.4(2) . . ?
B36 B41 B40 59.49(19) . . ?
B37 B41 B40 108.3(2) . . ?
B42 B41 B40 60.1(2) . . ?
B39 B42 B38 60.7(2) . . ?
B39 B42 B41 108.1(2) . . ?
B38 B42 B41 108.1(2) . . ?
B39 B42 B40 60.0(2) . . ?
B38 B42 B40 108.6(3) . . ?
B41 B42 B40 60.00(19) . . ?
B39 B42 B37 108.3(2) . . ?
B38 B42 B37 59.9(2) . . ?
B41 B42 B37 59.73(18) . . ?
B40 B42 B37 107.8(2) . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.051

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_3i
_database_code_depnum_ccdc_archive 'CCDC 2052101'
loop_
_audit_author_name
_audit_author_address
'Chan Hoishan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H60 B20'
_chemical_formula_weight         805.12

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4361(6)
_cell_length_b                   19.1205(10)
_cell_length_c                   21.4742(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.0010(14)
_cell_angle_gamma                90
_cell_volume                     4684.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    800
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111051
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8457
_reflns_number_gt                6767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²+1.2953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8457
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.03808(13) 0.77190(8) 0.08174(7) 0.0374(4) Uani 1 1 d . . . . .
C2 C 0.95322(13) 0.83806(8) 0.05691(7) 0.0368(4) Uani 1 1 d . . . . .
C11 C 0.62728(14) 0.62518(9) 0.21205(7) 0.0394(4) Uani 1 1 d . . . . .
C12 C 0.52780(14) 0.67902(9) 0.17932(7) 0.0405(4) Uani 1 1 d . . . . .
C21 C 0.97672(13) 0.71318(8) 0.11262(7) 0.0365(3) Uani 1 1 d . . . . .
C22 C 1.03807(15) 0.64297(9) 0.11604(9) 0.0496(4) Uani 1 1 d . . . . .
H22A H 1.0070 0.6161 0.1494 0.060 Uiso 1 1 calc R U . . .
H22B H 1.1206 0.6509 0.1273 0.060 Uiso 1 1 calc R U . . .
C23 C 1.02733(18) 0.59846(11) 0.05593(11) 0.0650(6) Uani 1 1 d . . . . .
H23A H 1.0507 0.6272 0.0217 0.078 Uiso 1 1 calc R U . . .
H23B H 1.0830 0.5602 0.0609 0.078 Uiso 1 1 calc R U . . .
C24 C 0.90905(18) 0.56814(9) 0.03749(10) 0.0549(5) Uani 1 1 d . . . . .
C25 C 0.8554(2) 0.58168(11) -0.02058(10) 0.0680(6) Uani 1 1 d . . . . .
H25A H 0.8914 0.6121 -0.0472 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7510(2) 0.55187(14) -0.04034(13) 0.0798(7) Uani 1 1 d . . . . .
H26A H 0.7165 0.5624 -0.0797 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6973(2) 0.50671(15) -0.00258(14) 0.0869(8) Uani 1 1 d . . . . .
H27A H 0.6267 0.4857 -0.0162 0.104 Uiso 1 1 calc R U . . .
C28 C 0.7490(2) 0.49222(14) 0.05657(14) 0.0859(8) Uani 1 1 d . . . . .
H28A H 0.7127 0.4616 0.0828 0.103 Uiso 1 1 calc R U . . .
C29 C 0.8538(2) 0.52317(11) 0.07642(11) 0.0691(6) Uani 1 1 d . . . . .
H29A H 0.8875 0.5138 0.1162 0.083 Uiso 1 1 calc R U . . .
C30 C 0.82177(13) 0.83278(8) 0.06421(7) 0.0382(4) Uani 1 1 d . . . . .
H30A H 0.7844 0.8126 0.0265 0.046 Uiso 1 1 calc R U . . .
H30B H 0.7906 0.8796 0.0685 0.046 Uiso 1 1 calc R U . . .
C31 C 0.78923(13) 0.78866(8) 0.12038(7) 0.0348(3) Uani 1 1 d . . . . .
C32 C 0.77387(15) 0.83320(9) 0.17887(8) 0.0424(4) Uani 1 1 d . . . . .
H32A H 0.8495 0.8523 0.1934 0.051 Uiso 1 1 calc R U . . .
H32B H 0.7478 0.8031 0.2116 0.051 Uiso 1 1 calc R U . . .
C33 C 0.68521(18) 0.89430(10) 0.16827(9) 0.0541(5) Uani 1 1 d . . . . .
H33A H 0.7290 0.9374 0.1650 0.065 Uiso 1 1 calc R U . . .
H33B H 0.6410 0.8869 0.1286 0.065 Uiso 1 1 calc R U . . .
C34 C 0.59953(17) 0.90370(9) 0.21801(9) 0.0501(4) Uani 1 1 d . . . . .
C35 C 0.4909(2) 0.93238(13) 0.20172(11) 0.0706(6) Uani 1 1 d . . . . .
H35A H 0.4729 0.9464 0.1607 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4089(2) 0.94067(16) 0.24481(13) 0.0895(8) Uani 1 1 d . . . . .
H36A H 0.3365 0.9605 0.2328 0.107 Uiso 1 1 calc R U . . .
C37 C 0.4329(2) 0.92010(16) 0.30500(13) 0.0886(8) Uani 1 1 d . . . . .
H37A H 0.3767 0.9251 0.3340 0.106 Uiso 1 1 calc R U . . .
C38 C 0.5406(2) 0.89200(14) 0.32267(11) 0.0805(7) Uani 1 1 d . . . . .
H38A H 0.5576 0.8780 0.3638 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6239(2) 0.88439(12) 0.27950(10) 0.0644(6) Uani 1 1 d . . . . .
H39A H 0.6971 0.8661 0.2920 0.077 Uiso 1 1 calc R U . . .
C40 C 0.87092(13) 0.72588(8) 0.13307(6) 0.0334(3) Uani 1 1 d . . . . .
C41 C 0.77168(13) 0.68354(8) 0.15225(7) 0.0342(3) Uani 1 1 d . . . . .
C42 C 0.75216(14) 0.64062(8) 0.19933(7) 0.0368(3) Uani 1 1 d . . . . .
C43 C 0.84533(15) 0.61076(9) 0.24505(7) 0.0417(4) Uani 1 1 d . . . . .
H43A H 0.9128 0.5976 0.2227 0.050 Uiso 1 1 calc R U . . .
H43B H 0.8152 0.5688 0.2636 0.050 Uiso 1 1 calc R U . . .
C44 C 0.88448(17) 0.66227(10) 0.29707(9) 0.0515(4) Uani 1 1 d . . . . .
H44A H 0.9244 0.7015 0.2792 0.062 Uiso 1 1 calc R U . . .
H44B H 0.8161 0.6802 0.3161 0.062 Uiso 1 1 calc R U . . .
C45 C 0.96538(15) 0.62807(9) 0.34647(8) 0.0435(4) Uani 1 1 d . . . . .
C46 C 1.08128(16) 0.61562(11) 0.33664(10) 0.0576(5) Uani 1 1 d . . . . .
H46A H 1.1105 0.6296 0.2993 0.069 Uiso 1 1 calc R U . . .
C47 C 1.15459(17) 0.58291(12) 0.38108(12) 0.0671(6) Uani 1 1 d . . . . .
H47A H 1.2324 0.5746 0.3734 0.081 Uiso 1 1 calc R U . . .
C48 C 1.1134(2) 0.56264(11) 0.43639(11) 0.0676(6) Uani 1 1 d . . . . .
H48A H 1.1628 0.5406 0.4665 0.081 Uiso 1 1 calc R U . . .
C49 C 0.9989(2) 0.57495(12) 0.44707(10) 0.0680(6) Uani 1 1 d . . . . .
H49A H 0.9705 0.5614 0.4848 0.082 Uiso 1 1 calc R U . . .
C50 C 0.92518(17) 0.60725(11) 0.40246(9) 0.0567(5) Uani 1 1 d . . . . .
H50A H 0.8473 0.6151 0.4103 0.068 Uiso 1 1 calc R U . . .
C51 C 0.68552(13) 0.72952(8) 0.11253(7) 0.0347(3) Uani 1 1 d . . . . .
C52 C 0.56895(14) 0.74156(9) 0.14245(7) 0.0398(4) Uani 1 1 d . . . . .
H52A H 0.5775 0.7816 0.1702 0.048 Uiso 1 1 calc R U . . .
H52B H 0.5090 0.7529 0.1098 0.048 Uiso 1 1 calc R U . . .
C53 C 0.66842(14) 0.70288(9) 0.04471(7) 0.0384(4) Uani 1 1 d . . . . .
H53A H 0.7441 0.7034 0.0269 0.046 Uiso 1 1 calc R U . . .
H53B H 0.6429 0.6545 0.0458 0.046 Uiso 1 1 calc R U . . .
C54 C 0.58138(15) 0.74329(10) 0.00077(8) 0.0474(4) Uani 1 1 d . . . . .
H54A H 0.5031 0.7385 0.0150 0.057 Uiso 1 1 calc R U . . .
H54B H 0.6017 0.7926 0.0017 0.057 Uiso 1 1 calc R U . . .
C55 C 0.58261(17) 0.71643(9) -0.06510(8) 0.0491(4) Uani 1 1 d . . . . .
C56 C 0.6758(2) 0.72966(12) -0.10073(9) 0.0676(6) Uani 1 1 d . . . . .
H56A H 0.7378 0.7571 -0.0844 0.081 Uiso 1 1 calc R U . . .
C57 C 0.6786(3) 0.70306(18) -0.15994(12) 0.1016(10) Uani 1 1 d . . . . .
H57A H 0.7421 0.7128 -0.1834 0.122 Uiso 1 1 calc R U . . .
C58 C 0.5894(5) 0.6626(2) -0.18457(13) 0.1213(15) Uani 1 1 d . . . . .
H58A H 0.5926 0.6438 -0.2243 0.146 Uiso 1 1 calc R U . . .
C59 C 0.4954(4) 0.64975(18) -0.15086(17) 0.1162(12) Uani 1 1 d . . . . .
H59A H 0.4333 0.6231 -0.1682 0.139 Uiso 1 1 calc R U . . .
C60 C 0.4913(2) 0.67594(13) -0.09086(11) 0.0794(7) Uani 1 1 d . . . . .
H60A H 0.4272 0.6663 -0.0679 0.095 Uiso 1 1 calc R U . . .
B3 B 1.04920(17) 0.85093(11) 0.12140(9) 0.0443(4) Uani 1 1 d . . . . .
H3 H 1.0222 0.8588 0.1691 0.053 Uiso 1 1 calc R U . . .
B4 B 1.17488(17) 0.80218(12) 0.10667(10) 0.0506(5) Uani 1 1 d . . . . .
H4 H 1.2300 0.7781 0.1448 0.061 Uiso 1 1 calc R U . . .
B5 B 1.15055(17) 0.76032(12) 0.03331(10) 0.0487(5) Uani 1 1 d . . . . .
H5 H 1.1905 0.7094 0.0240 0.058 Uiso 1 1 calc R U . . .
B6 B 1.00802(17) 0.78218(11) 0.00238(9) 0.0429(4) Uani 1 1 d . . . . .
H6 H 0.9544 0.7456 -0.0270 0.051 Uiso 1 1 calc R U . . .
B7 B 1.02758(18) 0.91592(11) 0.06343(10) 0.0489(5) Uani 1 1 d . . . . .
H7 H 0.9864 0.9664 0.0732 0.059 Uiso 1 1 calc R U . . .
B8 B 1.1708(2) 0.89412(13) 0.09400(11) 0.0568(6) Uani 1 1 d . . . . .
H8 H 1.2243 0.9306 0.1236 0.068 Uiso 1 1 calc R U . . .
B9 B 1.23405(19) 0.83818(13) 0.03962(11) 0.0580(6) Uani 1 1 d . . . . .
H9 H 1.3289 0.8383 0.0340 0.070 Uiso 1 1 calc R U . . .
B10 B 1.12954(19) 0.82559(13) -0.02522(10) 0.0543(5) Uani 1 1 d . . . . .
H10 H 1.1559 0.8176 -0.0730 0.065 Uiso 1 1 calc R U . . .
B11 B 1.00183(18) 0.87380(11) -0.00965(9) 0.0470(5) Uani 1 1 d . . . . .
H11 H 0.9437 0.8970 -0.0471 0.056 Uiso 1 1 calc R U . . .
B12 B 1.14253(19) 0.90855(13) 0.01242(11) 0.0573(6) Uani 1 1 d . . . . .
H12 H 1.1776 0.9543 -0.0111 0.069 Uiso 1 1 calc R U . . .
B13 B 0.53621(18) 0.59510(11) 0.15000(9) 0.0461(5) Uani 1 1 d . . . . .
H13 H 0.5657 0.5821 0.1037 0.055 Uiso 1 1 calc R U . . .
B14 B 0.5719(2) 0.54198(12) 0.21620(10) 0.0529(5) Uani 1 1 d . . . . .
H14 H 0.6252 0.4944 0.2130 0.064 Uiso 1 1 calc R U . . .
B15 B 0.58482(19) 0.59633(12) 0.28350(10) 0.0528(5) Uani 1 1 d . . . . .
H15 H 0.6459 0.5834 0.3237 0.063 Uiso 1 1 calc R U . . .
B16 B 0.55943(18) 0.68396(12) 0.25953(9) 0.0465(5) Uani 1 1 d . . . . .
H16 H 0.6042 0.7281 0.2839 0.056 Uiso 1 1 calc R U . . .
B17 B 0.40044(18) 0.63536(13) 0.15879(10) 0.0537(5) Uani 1 1 d . . . . .
H17 H 0.3412 0.6486 0.1179 0.064 Uiso 1 1 calc R U . . .
B18 B 0.4245(2) 0.54789(14) 0.18368(11) 0.0629(6) Uani 1 1 d . . . . .
H18 H 0.3801 0.5034 0.1596 0.075 Uiso 1 1 calc R U . . .
B19 B 0.4538(2) 0.54852(15) 0.26590(12) 0.0676(7) Uani 1 1 d . . . . .
H19 H 0.4285 0.5045 0.2951 0.081 Uiso 1 1 calc R U . . .
B20 B 0.4470(2) 0.63680(15) 0.29208(10) 0.0626(6) Uani 1 1 d . . . . .
H20 H 0.4172 0.6502 0.3382 0.075 Uiso 1 1 calc R U . . .
B21 B 0.41399(19) 0.69050(14) 0.22593(10) 0.0556(6) Uani 1 1 d . . . . .
H21 H 0.3636 0.7393 0.2285 0.067 Uiso 1 1 calc R U . . .
B22 B 0.3482(2) 0.60667(16) 0.23021(11) 0.0676(7) Uani 1 1 d . . . . .
H22 H 0.2540 0.6006 0.2361 0.081 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
C1 C21 1.503(2) . ?
C1 C2 1.660(2) . ?
C1 B4 1.718(3) . ?
C1 B5 1.724(2) . ?
C1 B6 1.726(2) . ?
C1 B3 1.735(3) . ?
C2 C30 1.526(2) . ?
C2 B11 1.712(2) . ?
C2 B7 1.715(2) . ?
C2 B3 1.724(2) . ?
C2 B6 1.734(2) . ?
C11 C42 1.502(2) . ?
C11 C12 1.654(2) . ?
C11 B14 1.717(3) . ?
C11 B13 1.731(2) . ?
C11 B15 1.732(2) . ?
C11 B16 1.737(3) . ?
C12 C52 1.527(2) . ?
C12 B17 1.710(3) . ?
C12 B21 1.710(2) . ?
C12 B13 1.729(3) . ?
C12 B16 1.738(2) . ?
C21 C40 1.338(2) . ?
C21 C22 1.514(2) . ?
C22 C23 1.544(3) . ?
C23 C24 1.499(3) . ?
C24 C25 1.375(3) . ?
C24 C29 1.382(3) . ?
C25 C26 1.364(4) . ?
C26 C27 1.360(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.377(3) . ?
C30 C31 1.539(2) . ?
C31 C40 1.534(2) . ?
C31 C32 1.538(2) . ?
C31 C51 1.639(2) . ?
C32 C33 1.553(2) . ?
C33 C34 1.510(2) . ?
C34 C35 1.380(3) . ?
C34 C39 1.381(3) . ?
C35 C36 1.372(3) . ?
C36 C37 1.361(4) . ?
C37 C38 1.373(4) . ?
C38 C39 1.382(3) . ?
C40 C41 1.476(2) . ?
C41 C42 1.333(2) . ?
C41 C51 1.534(2) . ?
C42 C43 1.510(2) . ?
C43 C44 1.533(2) . ?
C44 C45 1.507(2) . ?
C45 C50 1.376(3) . ?
C45 C46 1.377(3) . ?
C46 C47 1.376(3) . ?
C47 C48 1.364(3) . ?
C48 C49 1.365(3) . ?
C49 C50 1.377(3) . ?
C51 C52 1.537(2) . ?
C51 C53 1.542(2) . ?
C53 C54 1.532(2) . ?
C54 C55 1.506(2) . ?
C55 C56 1.378(3) . ?
C55 C60 1.384(3) . ?
C56 C57 1.372(3) . ?
C57 C58 1.358(5) . ?
C58 C59 1.360(5) . ?
C59 C60 1.386(4) . ?
B3 B8 1.754(3) . ?
B3 B4 1.760(3) . ?
B3 B7 1.764(3) . ?
B4 B5 1.772(3) . ?
B4 B9 1.772(3) . ?
B4 B8 1.779(3) . ?
B5 B6 1.767(3) . ?
B5 B9 1.769(3) . ?
B5 B10 1.776(3) . ?
B6 B10 1.757(3) . ?
B6 B11 1.771(3) . ?
B7 B11 1.770(3) . ?
B7 B8 1.772(3) . ?
B7 B12 1.775(3) . ?
B8 B9 1.774(4) . ?
B8 B12 1.781(3) . ?
B9 B12 1.778(3) . ?
B9 B10 1.787(3) . ?
B10 B11 1.778(3) . ?
B10 B12 1.782(4) . ?
B11 B12 1.774(3) . ?
B13 B17 1.755(3) . ?
B13 B18 1.761(3) . ?
B13 B14 1.772(3) . ?
B14 B15 1.778(3) . ?
B14 B18 1.784(3) . ?
B14 B19 1.784(3) . ?
B15 B16 1.771(3) . ?
B15 B19 1.773(3) . ?
B15 B20 1.777(3) . ?
B16 B20 1.755(3) . ?
B16 B21 1.771(3) . ?
B17 B18 1.771(4) . ?
B17 B22 1.771(3) . ?
B17 B21 1.784(3) . ?
B18 B22 1.773(4) . ?
B18 B19 1.774(3) . ?
B19 B22 1.776(4) . ?
B19 B20 1.783(4) . ?
B20 B21 1.772(3) . ?
B20 B22 1.779(4) . ?
B21 B22 1.776(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C1 C2 115.51(12) . . ?
C21 C1 B4 123.87(13) . . ?
C2 C1 B4 110.03(13) . . ?
C21 C1 B5 124.15(14) . . ?
C2 C1 B5 110.38(12) . . ?
B4 C1 B5 61.96(12) . . ?
C21 C1 B6 116.99(13) . . ?
C2 C1 B6 61.59(10) . . ?
B4 C1 B6 112.56(13) . . ?
B5 C1 B6 61.62(11) . . ?
C21 C1 B3 117.04(13) . . ?
C2 C1 B3 60.98(10) . . ?
B4 C1 B3 61.29(11) . . ?
B5 C1 B3 112.08(13) . . ?
B6 C1 B3 112.84(13) . . ?
C30 C2 C1 118.35(13) . . ?
C30 C2 B11 119.47(13) . . ?
C1 C2 B11 110.85(12) . . ?
C30 C2 B7 122.37(14) . . ?
C1 C2 B7 111.09(12) . . ?
B11 C2 B7 62.20(11) . . ?
C30 C2 B3 120.24(13) . . ?
C1 C2 B3 61.67(10) . . ?
B11 C2 B3 112.85(13) . . ?
B7 C2 B3 61.72(11) . . ?
C30 C2 B6 115.70(13) . . ?
C1 C2 B6 61.09(10) . . ?
B11 C2 B6 61.86(11) . . ?
B7 C2 B6 112.92(13) . . ?
B3 C2 B6 112.99(13) . . ?
C42 C11 C12 115.78(13) . . ?
C42 C11 B14 123.39(14) . . ?
C12 C11 B14 110.71(13) . . ?
C42 C11 B13 117.00(13) . . ?
C12 C11 B13 61.37(11) . . ?
B14 C11 B13 61.84(11) . . ?
C42 C11 B15 123.56(14) . . ?
C12 C11 B15 110.34(13) . . ?
B14 C11 B15 62.07(12) . . ?
B13 C11 B15 112.67(14) . . ?
C42 C11 B16 116.68(14) . . ?
C12 C11 B16 61.60(10) . . ?
B14 C11 B16 112.82(14) . . ?
B13 C11 B16 113.42(13) . . ?
B15 C11 B16 61.41(12) . . ?
C52 C12 C11 118.69(13) . . ?
C52 C12 B17 122.45(14) . . ?
C11 C12 B17 110.73(14) . . ?
C52 C12 B21 118.53(15) . . ?
C11 C12 B21 111.11(13) . . ?
B17 C12 B21 62.89(12) . . ?
C52 C12 B13 120.74(13) . . ?
C11 C12 B13 61.51(10) . . ?
B17 C12 B13 61.38(12) . . ?
B21 C12 B13 113.34(15) . . ?
C52 C12 B16 114.90(14) . . ?
C11 C12 B16 61.53(10) . . ?
B17 C12 B16 113.38(13) . . ?
B21 C12 B16 61.79(11) . . ?
B13 C12 B16 113.49(13) . . ?
C40 C21 C1 118.04(14) . . ?
C40 C21 C22 124.87(15) . . ?
C1 C21 C22 117.05(13) . . ?
C21 C22 C23 116.02(16) . . ?
C24 C23 C22 116.84(16) . . ?
C25 C24 C29 118.1(2) . . ?
C25 C24 C23 120.2(2) . . ?
C29 C24 C23 121.5(2) . . ?
C26 C25 C24 121.9(2) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C28 119.3(2) . . ?
C29 C28 C27 120.2(2) . . ?
C28 C29 C24 120.3(2) . . ?
C2 C30 C31 114.26(12) . . ?
C40 C31 C32 113.04(12) . . ?
C40 C31 C30 113.00(12) . . ?
C32 C31 C30 112.59(13) . . ?
C40 C31 C51 84.59(11) . . ?
C32 C31 C51 110.06(12) . . ?
C30 C31 C51 120.70(12) . . ?
C31 C32 C33 114.04(14) . . ?
C34 C33 C32 115.79(15) . . ?
C35 C34 C39 117.81(18) . . ?
C35 C34 C33 119.01(18) . . ?
C39 C34 C33 123.18(18) . . ?
C36 C35 C34 121.4(2) . . ?
C37 C36 C35 120.4(2) . . ?
C36 C37 C38 119.6(2) . . ?
C37 C38 C39 120.2(2) . . ?
C34 C39 C38 120.7(2) . . ?
C21 C40 C41 136.27(14) . . ?
C21 C40 C31 129.60(14) . . ?
C41 C40 C31 90.47(11) . . ?
C42 C41 C40 136.23(14) . . ?
C42 C41 C51 129.74(14) . . ?
C40 C41 C51 90.40(11) . . ?
C41 C42 C11 118.08(14) . . ?
C41 C42 C43 125.32(15) . . ?
C11 C42 C43 116.37(13) . . ?
C42 C43 C44 112.83(14) . . ?
C45 C44 C43 111.58(14) . . ?
C50 C45 C46 117.88(17) . . ?
C50 C45 C44 120.97(17) . . ?
C46 C45 C44 121.14(17) . . ?
C47 C46 C45 121.24(19) . . ?
C48 C47 C46 120.1(2) . . ?
C47 C48 C49 119.39(19) . . ?
C48 C49 C50 120.5(2) . . ?
C45 C50 C49 120.80(19) . . ?
C41 C51 C52 113.30(12) . . ?
C41 C51 C53 111.71(12) . . ?
C52 C51 C53 112.81(13) . . ?
C41 C51 C31 84.61(11) . . ?
C52 C51 C31 119.75(13) . . ?
C53 C51 C31 111.60(12) . . ?
C12 C52 C51 114.02(13) . . ?
C54 C53 C51 116.69(13) . . ?
C55 C54 C53 110.99(14) . . ?
C56 C55 C60 118.2(2) . . ?
C56 C55 C54 121.14(18) . . ?
C60 C55 C54 120.7(2) . . ?
C57 C56 C55 121.0(3) . . ?
C58 C57 C56 120.4(3) . . ?
C57 C58 C59 119.7(3) . . ?
C58 C59 C60 120.6(3) . . ?
C55 C60 C59 120.0(3) . . ?
C2 B3 C1 57.35(9) . . ?
C2 B3 B8 105.85(14) . . ?
C1 B3 B8 106.14(15) . . ?
C2 B3 B4 105.20(14) . . ?
C1 B3 B4 58.89(11) . . ?
B8 B3 B4 60.82(13) . . ?
C2 B3 B7 58.91(10) . . ?
C1 B3 B7 105.38(13) . . ?
B8 B3 B7 60.47(12) . . ?
B4 B3 B7 108.80(15) . . ?
C1 B4 B3 59.83(10) . . ?
C1 B4 B5 59.17(11) . . ?
B3 B4 B5 108.63(14) . . ?
C1 B4 B9 105.58(14) . . ?
B3 B4 B9 107.65(15) . . ?
B5 B4 B9 59.88(13) . . ?
C1 B4 B8 105.78(14) . . ?
B3 B4 B8 59.42(12) . . ?
B5 B4 B8 108.04(15) . . ?
B9 B4 B8 59.95(13) . . ?
C1 B5 B6 59.26(10) . . ?
C1 B5 B9 105.50(15) . . ?
B6 B5 B9 107.98(16) . . ?
C1 B5 B4 58.87(11) . . ?
B6 B5 B4 108.11(14) . . ?
B9 B5 B4 60.08(13) . . ?
C1 B5 B10 105.49(14) . . ?
B6 B5 B10 59.46(12) . . ?
B9 B5 B10 60.55(13) . . ?
B4 B5 B10 108.48(16) . . ?
C1 B6 C2 57.32(9) . . ?
C1 B6 B10 106.21(14) . . ?
C2 B6 B10 105.57(14) . . ?
C1 B6 B5 59.13(10) . . ?
C2 B6 B5 105.03(13) . . ?
B10 B6 B5 60.51(12) . . ?
C1 B6 B11 105.06(13) . . ?
C2 B6 B11 58.44(10) . . ?
B10 B6 B11 60.54(12) . . ?
B5 B6 B11 108.37(15) . . ?
C2 B7 B3 59.37(10) . . ?
C2 B7 B11 58.80(10) . . ?
B3 B7 B11 108.15(14) . . ?
C2 B7 B8 105.45(14) . . ?
B3 B7 B8 59.49(12) . . ?
B11 B7 B8 108.29(16) . . ?
C2 B7 B12 105.37(15) . . ?
B3 B7 B12 107.84(15) . . ?
B11 B7 B12 60.08(12) . . ?
B8 B7 B12 60.29(13) . . ?
B3 B8 B7 60.04(11) . . ?
B3 B8 B9 107.82(16) . . ?
B7 B8 B9 107.86(16) . . ?
B3 B8 B4 59.75(12) . . ?
B7 B8 B4 107.62(15) . . ?
B9 B8 B4 59.84(13) . . ?
B3 B8 B12 108.00(15) . . ?
B7 B8 B12 59.94(12) . . ?
B9 B8 B12 60.02(13) . . ?
B4 B8 B12 107.73(17) . . ?
B5 B9 B4 60.04(12) . . ?
B5 B9 B8 108.37(15) . . ?
B4 B9 B8 60.21(13) . . ?
B5 B9 B12 108.03(15) . . ?
B4 B9 B12 108.14(16) . . ?
B8 B9 B12 60.17(14) . . ?
B5 B9 B10 59.91(13) . . ?
B4 B9 B10 107.95(15) . . ?
B8 B9 B10 108.24(16) . . ?
B12 B9 B10 59.97(13) . . ?
B6 B10 B5 60.02(11) . . ?
B6 B10 B11 60.13(11) . . ?
B5 B10 B11 107.67(14) . . ?
B6 B10 B12 108.08(15) . . ?
B5 B10 B12 107.56(16) . . ?
B11 B10 B12 59.79(13) . . ?
B6 B10 B9 107.62(15) . . ?
B5 B10 B9 59.54(12) . . ?
B11 B10 B9 107.28(16) . . ?
B12 B10 B9 59.77(13) . . ?
C2 B11 B7 59.00(10) . . ?
C2 B11 B6 59.70(10) . . ?
B7 B11 B6 108.55(13) . . ?
C2 B11 B12 105.53(14) . . ?
B7 B11 B12 60.08(12) . . ?
B6 B11 B12 107.77(15) . . ?
C2 B11 B10 105.60(14) . . ?
B7 B11 B10 108.33(15) . . ?
B6 B11 B10 59.33(12) . . ?
B12 B11 B10 60.20(13) . . ?
B11 B12 B7 59.84(12) . . ?
B11 B12 B9 107.84(16) . . ?
B7 B12 B9 107.56(15) . . ?
B11 B12 B8 107.69(15) . . ?
B7 B12 B8 59.77(12) . . ?
B9 B12 B8 59.82(14) . . ?
B11 B12 B10 60.01(12) . . ?
B7 B12 B10 107.99(15) . . ?
B9 B12 B10 60.26(14) . . ?
B8 B12 B10 108.18(16) . . ?
C12 B13 C11 57.12(10) . . ?
C12 B13 B17 58.77(11) . . ?
C11 B13 B17 105.11(14) . . ?
C12 B13 B18 105.41(15) . . ?
C11 B13 B18 105.61(14) . . ?
B17 B13 B18 60.51(14) . . ?
C12 B13 B14 104.80(14) . . ?
C11 B13 B14 58.68(11) . . ?
B17 B13 B14 108.75(15) . . ?
B18 B13 B14 60.65(13) . . ?
C11 B14 B13 59.49(11) . . ?
C11 B14 B15 59.38(11) . . ?
B13 B14 B15 108.58(15) . . ?
C11 B14 B18 105.24(16) . . ?
B13 B14 B18 59.37(12) . . ?
B15 B14 B18 107.69(17) . . ?
C11 B14 B19 105.28(17) . . ?
B13 B14 B19 107.34(16) . . ?
B15 B14 B19 59.73(13) . . ?
B18 B14 B19 59.65(13) . . ?
C11 B15 B16 59.43(10) . . ?
C11 B15 B19 105.09(15) . . ?
B16 B15 B19 107.87(16) . . ?
C11 B15 B20 104.99(14) . . ?
B16 B15 B20 59.29(13) . . ?
B19 B15 B20 60.27(15) . . ?
C11 B15 B14 58.55(11) . . ?
B16 B15 B14 108.31(14) . . ?
B19 B15 B14 60.30(14) . . ?
B20 B15 B14 108.36(16) . . ?
C11 B16 C12 56.86(9) . . ?
C11 B16 B20 105.73(16) . . ?
C12 B16 B20 105.02(15) . . ?
C11 B16 B21 104.58(14) . . ?
C12 B16 B21 58.34(10) . . ?
B20 B16 B21 60.34(13) . . ?
C11 B16 B15 59.15(11) . . ?
C12 B16 B15 104.78(14) . . ?
B20 B16 B15 60.53(13) . . ?
B21 B16 B15 108.39(16) . . ?
C12 B17 B13 59.85(11) . . ?
C12 B17 B18 105.77(15) . . ?
B13 B17 B18 59.91(13) . . ?
C12 B17 B22 105.11(15) . . ?
B13 B17 B22 108.17(16) . . ?
B18 B17 B22 60.07(15) . . ?
C12 B17 B21 58.58(11) . . ?
B13 B17 B21 108.57(14) . . ?
B18 B17 B21 108.13(16) . . ?
B22 B17 B21 59.92(14) . . ?
B13 B18 B17 59.58(12) . . ?
B13 B18 B22 107.83(17) . . ?
B17 B18 B22 59.97(14) . . ?
B13 B18 B19 108.24(16) . . ?
B17 B18 B19 107.96(19) . . ?
B22 B18 B19 60.07(15) . . ?
B13 B18 B14 59.98(12) . . ?
B17 B18 B14 107.48(16) . . ?
B22 B18 B14 107.96(17) . . ?
B19 B18 B14 60.18(13) . . ?
B15 B19 B18 108.30(15) . . ?
B15 B19 B22 107.96(18) . . ?
B18 B19 B22 59.94(15) . . ?
B15 B19 B20 59.97(14) . . ?
B18 B19 B20 108.12(18) . . ?
B22 B19 B20 59.99(15) . . ?
B15 B19 B14 59.97(12) . . ?
B18 B19 B14 60.17(13) . . ?
B22 B19 B14 107.85(16) . . ?
B20 B19 B14 107.86(16) . . ?
B16 B20 B21 60.27(12) . . ?
B16 B20 B15 60.18(12) . . ?
B21 B20 B15 108.06(14) . . ?
B16 B20 B22 108.29(15) . . ?
B21 B20 B22 60.02(14) . . ?
B15 B20 B22 107.66(18) . . ?
B16 B20 B19 108.16(16) . . ?
B21 B20 B19 107.90(17) . . ?
B15 B20 B19 59.76(14) . . ?
B22 B20 B19 59.81(16) . . ?
C12 B21 B16 59.87(10) . . ?
C12 B21 B20 105.46(15) . . ?
B16 B21 B20 59.40(12) . . ?
C12 B21 B22 104.89(17) . . ?
B16 B21 B22 107.73(17) . . ?
B20 B21 B22 60.19(14) . . ?
C12 B21 B17 58.53(11) . . ?
B16 B21 B17 108.29(15) . . ?
B20 B21 B17 107.88(18) . . ?
B22 B21 B17 59.68(13) . . ?
B17 B22 B18 59.96(14) . . ?
B17 B22 B19 107.89(17) . . ?
B18 B22 B19 59.99(15) . . ?
B17 B22 B21 60.39(13) . . ?
B18 B22 B21 108.42(15) . . ?
B19 B22 B21 108.04(17) . . ?
B17 B22 B20 108.14(16) . . ?
B18 B22 B20 108.32(17) . . ?
B19 B22 B20 60.20(15) . . ?
B21 B22 B20 59.80(14) . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_3m
_database_code_depnum_ccdc_archive 'CCDC 2052104'
loop_
_audit_author_name
_audit_author_address
'Chan Hoishan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H54.50 B20 O0.25'
_chemical_formula_weight         599.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3453(7)
_cell_length_b                   16.5248(7)
_cell_length_c                   18.4539(9)
_cell_angle_alpha                82.5401(13)
_cell_angle_beta                 78.3148(14)
_cell_angle_gamma                83.5363(14)
_cell_volume                     3935.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    285(2)
_cell_measurement_reflns_used    596
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             1274
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.049
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      285(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144757
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14210
_reflns_number_gt                9776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1442P)²+1.3806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14210
_refine_ls_number_parameters     874
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2450
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.05875(19) 0.21796(14) 0.36560(13) 0.0478(6) Uani 1 1 d . . . . .
C2 C -0.12705(19) 0.27649(17) 0.42811(15) 0.0571(7) Uani 1 1 d . . . . .
C11 C 0.04345(17) 0.24584(13) 0.32532(13) 0.0424(5) Uani 1 1 d . . . . .
C12 C 0.08707(18) 0.21926(14) 0.24970(13) 0.0482(6) Uani 1 1 d . . . . .
H12A H 0.070721 0.163556 0.249592 0.058 Uiso 1 1 calc R U . . .
H12B H 0.161283 0.218523 0.241399 0.058 Uiso 1 1 calc R U . . .
C13 C 0.04927(19) 0.27244(16) 0.18447(13) 0.0524(6) Uani 1 1 d . . . . .
H13A H -0.025724 0.272961 0.193397 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0924(3) 0.2344(2) 0.11269(16) 0.0818(9) Uani 1 1 d . . . . .
H14A H 0.166812 0.230134 0.104466 0.098 Uiso 1 1 calc R U . . .
H14B H 0.070924 0.179503 0.117605 0.098 Uiso 1 1 calc R U . . .
C15 C 0.0571(4) 0.2840(3) 0.04607(19) 0.1129(15) Uani 1 1 d . . . . .
H15A H -0.016441 0.282524 0.051208 0.136 Uiso 1 1 calc R U . . .
H15B H 0.090377 0.259586 0.001246 0.136 Uiso 1 1 calc R U . . .
C16 C 0.0826(4) 0.3733(3) 0.0386(2) 0.1252(16) Uani 1 1 d . . . . .
H16A H 0.156501 0.375447 0.026994 0.150 Uiso 1 1 calc R U . . .
H16B H 0.054050 0.404495 -0.001920 0.150 Uiso 1 1 calc R U . . .
C17 C 0.0395(4) 0.4108(2) 0.1093(2) 0.1137(14) Uani 1 1 d . . . . .
H17A H -0.034962 0.414652 0.117548 0.136 Uiso 1 1 calc R U . . .
H17B H 0.060467 0.465830 0.104546 0.136 Uiso 1 1 calc R U . . .
C18 C 0.0756(3) 0.36051(19) 0.17650(18) 0.0849(10) Uani 1 1 d . . . . .
H18A H 0.149393 0.361358 0.170766 0.102 Uiso 1 1 calc R U . . .
H18B H 0.043418 0.385207 0.221362 0.102 Uiso 1 1 calc R U . . .
C19 C 0.08559(17) 0.29546(13) 0.35942(12) 0.0396(5) Uani 1 1 d . . . . .
C20 C 0.03453(17) 0.34200(14) 0.42507(13) 0.0446(5) Uani 1 1 d . . . . .
H20A H 0.056361 0.316083 0.470873 0.054 Uiso 1 1 calc R U . . .
C21 C -0.08158(19) 0.35453(16) 0.43636(16) 0.0579(7) Uani 1 1 d . . . . .
H21A H -0.101381 0.398166 0.400103 0.069 Uiso 1 1 calc R U . . .
H21B H -0.108992 0.370983 0.485614 0.069 Uiso 1 1 calc R U . . .
C22 C 0.17165(16) 0.34857(12) 0.34326(11) 0.0370(5) Uani 1 1 d . . . . .
C23 C 0.10315(16) 0.41226(13) 0.38751(12) 0.0398(5) Uani 1 1 d . . . . .
H23A H 0.067198 0.451829 0.355060 0.048 Uiso 1 1 calc R U . . .
C24 C 0.15743(17) 0.45589(14) 0.43431(12) 0.0419(5) Uani 1 1 d . . . . .
H24A H 0.115719 0.505375 0.448479 0.050 Uiso 1 1 calc R U . . .
H24B H 0.165359 0.420634 0.479468 0.050 Uiso 1 1 calc R U . . .
C25 C 0.27346(16) 0.34216(12) 0.32322(11) 0.0363(5) Uani 1 1 d . . . . .
C26 C 0.33943(17) 0.26842(13) 0.29542(12) 0.0421(5) Uani 1 1 d . . . . .
H26A H 0.398968 0.287200 0.260388 0.051 Uiso 1 1 calc R U . . .
H26B H 0.300812 0.240783 0.268326 0.051 Uiso 1 1 calc R U . . .
C27 C 0.37711(18) 0.20568(13) 0.35528(14) 0.0479(6) Uani 1 1 d . . . . .
H27A H 0.411752 0.234549 0.384924 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2900(2) 0.16399(18) 0.40754(17) 0.0698(8) Uani 1 1 d . . . . .
H28A H 0.251554 0.138491 0.378753 0.084 Uiso 1 1 calc R U . . .
H28B H 0.243701 0.204717 0.433873 0.084 Uiso 1 1 calc R U . . .
C29 C 0.3308(3) 0.0991(2) 0.4638(2) 0.0973(12) Uani 1 1 d . . . . .
H29A H 0.363638 0.125367 0.495636 0.117 Uiso 1 1 calc R U . . .
H29B H 0.273804 0.072015 0.494881 0.117 Uiso 1 1 calc R U . . .
C30 C 0.4066(3) 0.03637(19) 0.4256(2) 0.0940(12) Uani 1 1 d . . . . .
H30A H 0.372100 0.006266 0.397583 0.113 Uiso 1 1 calc R U . . .
H30B H 0.433609 -0.002302 0.462639 0.113 Uiso 1 1 calc R U . . .
C31 C 0.4939(3) 0.07633(19) 0.3737(2) 0.0909(11) Uani 1 1 d . . . . .
H31A H 0.538855 0.035062 0.347152 0.109 Uiso 1 1 calc R U . . .
H31B H 0.533508 0.100670 0.402464 0.109 Uiso 1 1 calc R U . . .
C32 C 0.4548(2) 0.14206(16) 0.31800(18) 0.0675(8) Uani 1 1 d . . . . .
H32A H 0.423328 0.116388 0.284920 0.081 Uiso 1 1 calc R U . . .
H32B H 0.512582 0.169173 0.288057 0.081 Uiso 1 1 calc R U . . .
C41 C 0.32726(16) 0.41467(12) 0.33237(11) 0.0374(5) Uani 1 1 d . . . . .
C42 C 0.26229(17) 0.47796(12) 0.39171(11) 0.0379(5) Uani 1 1 d . . . . .
B3 B -0.1684(2) 0.2754(2) 0.34582(19) 0.0580(8) Uani 1 1 d . . . . .
H3 H -0.168537 0.327590 0.302232 0.070 Uiso 1 1 calc R U . . .
B4 B -0.1395(3) 0.1728(2) 0.32447(19) 0.0613(8) Uani 1 1 d . . . . .
H4 H -0.120920 0.158067 0.266533 0.074 Uiso 1 1 calc R U . . .
B5 B -0.0772(3) 0.1165(2) 0.39365(19) 0.0662(9) Uani 1 1 d . . . . .
H5 H -0.018442 0.065532 0.380487 0.079 Uiso 1 1 calc R U . . .
B6 B -0.0684(3) 0.1835(2) 0.45931(18) 0.0652(9) Uani 1 1 d . . . . .
H6 H -0.003809 0.176591 0.488990 0.078 Uiso 1 1 calc R U . . .
B7 B -0.2545(3) 0.2745(3) 0.4323(2) 0.0787(11) Uani 1 1 d . . . . .
H7 H -0.311572 0.326630 0.445082 0.094 Uiso 1 1 calc R U . . .
B8 B -0.2653(3) 0.2069(2) 0.3676(2) 0.0759(10) Uani 1 1 d . . . . .
H8 H -0.330148 0.214121 0.338056 0.091 Uiso 1 1 calc R U . . .
B9 B -0.2094(3) 0.1094(2) 0.3970(2) 0.0794(11) Uani 1 1 d . . . . .
H9 H -0.237832 0.052858 0.386478 0.095 Uiso 1 1 calc R U . . .
B10 B -0.1651(4) 0.1160(3) 0.4802(2) 0.0877(13) Uani 1 1 d . . . . .
H10 H -0.164499 0.064046 0.523915 0.105 Uiso 1 1 calc R U . . .
B11 B -0.1926(3) 0.2182(3) 0.5014(2) 0.0829(12) Uani 1 1 d . . . . .
H11 H -0.209347 0.233868 0.559004 0.100 Uiso 1 1 calc R U . . .
B12 B -0.2802(3) 0.1720(3) 0.4636(2) 0.0921(13) Uani 1 1 d . . . . .
H12 H -0.355104 0.156459 0.496766 0.110 Uiso 1 1 calc R U . . .
B43 B 0.3664(2) 0.41551(16) 0.41602(15) 0.0428(6) Uani 1 1 d . . . . .
H43 H 0.361399 0.364075 0.460500 0.051 Uiso 1 1 calc R U . . .
B44 B 0.4563(2) 0.41102(18) 0.33203(17) 0.0517(7) Uani 1 1 d . . . . .
H44 H 0.510454 0.356593 0.321746 0.062 Uiso 1 1 calc R U . . .
B45 B 0.4013(2) 0.46856(18) 0.25961(16) 0.0550(7) Uani 1 1 d . . . . .
H45 H 0.419912 0.451175 0.202538 0.066 Uiso 1 1 calc R U . . .
B46 B 0.2764(2) 0.51000(15) 0.29790(15) 0.0482(7) Uani 1 1 d . . . . .
H46 H 0.213478 0.519371 0.266437 0.058 Uiso 1 1 calc R U . . .
B47 B 0.3424(2) 0.51907(16) 0.43516(15) 0.0474(6) Uani 1 1 d . . . . .
H47 H 0.321534 0.535056 0.492666 0.057 Uiso 1 1 calc R U . . .
B48 B 0.4677(2) 0.47903(19) 0.39664(18) 0.0569(7) Uani 1 1 d . . . . .
H48 H 0.529994 0.469533 0.428686 0.068 Uiso 1 1 calc R U . . .
B49 B 0.4904(3) 0.5118(2) 0.29957(19) 0.0658(9) Uani 1 1 d . . . . .
H49 H 0.567736 0.523507 0.268268 0.079 Uiso 1 1 calc R U . . .
B50 B 0.3790(3) 0.57240(19) 0.27888(17) 0.0631(9) Uani 1 1 d . . . . .
H50 H 0.383961 0.623525 0.234108 0.076 Uiso 1 1 calc R U . . .
B51 B 0.2879(2) 0.57718(16) 0.36233(16) 0.0526(7) Uani 1 1 d . . . . .
H51 H 0.232311 0.630811 0.372580 0.063 Uiso 1 1 calc R U . . .
B52 B 0.4199(3) 0.57856(19) 0.36345(18) 0.0592(8) Uani 1 1 d . . . . .
H52 H 0.451201 0.633773 0.373970 0.071 Uiso 1 1 calc R U . . .
C1' C 0.40515(17) 0.89423(13) 0.15203(12) 0.0416(5) Uani 1 1 d . . . . .
C2' C 0.33840(17) 0.87130(14) 0.23730(13) 0.0453(5) Uani 1 1 d . . . . .
C11' C 0.51402(16) 0.85764(12) 0.13672(11) 0.0373(5) Uani 1 1 d . . . . .
C12' C 0.56335(19) 0.84335(15) 0.05843(12) 0.0475(6) Uani 1 1 d . . . . .
H12C H 0.637273 0.841674 0.053612 0.057 Uiso 1 1 calc R U . . .
H12D H 0.542185 0.889528 0.025073 0.057 Uiso 1 1 calc R U . . .
C13' C 0.5376(2) 0.76434(15) 0.03338(13) 0.0515(6) Uani 1 1 d . . . . .
H13B H 0.462658 0.765911 0.040496 0.062 Uiso 1 1 calc R U . . .
C14' C 0.5805(3) 0.7598(2) -0.04835(16) 0.0962(12) Uani 1 1 d . . . . .
H14C H 0.654431 0.761501 -0.057345 0.115 Uiso 1 1 calc R U . . .
H14D H 0.552164 0.807145 -0.076980 0.115 Uiso 1 1 calc R U . . .
C15' C 0.5555(5) 0.6817(3) -0.0748(2) 0.1270(18) Uani 1 1 d . . . . .
H15C H 0.481972 0.683384 -0.071999 0.152 Uiso 1 1 calc R U . . .
H15D H 0.588817 0.679170 -0.126405 0.152 Uiso 1 1 calc R U . . .
C16' C 0.5907(4) 0.6062(3) -0.0285(3) 0.1199(16) Uani 1 1 d . . . . .
H16C H 0.569582 0.558237 -0.044552 0.144 Uiso 1 1 calc R U . . .
H16D H 0.665046 0.601020 -0.035793 0.144 Uiso 1 1 calc R U . . .
C17' C 0.5460(4) 0.6104(2) 0.0525(2) 0.1019(12) Uani 1 1 d . . . . .
H17C H 0.571851 0.562305 0.081588 0.122 Uiso 1 1 calc R U . . .
H17D H 0.471858 0.611028 0.060533 0.122 Uiso 1 1 calc R U . . .
C18' C 0.5748(3) 0.68765(17) 0.07839(18) 0.0777(9) Uani 1 1 d . . . . .
H18C H 0.544479 0.689868 0.130590 0.093 Uiso 1 1 calc R U . . .
H18D H 0.648793 0.685209 0.073276 0.093 Uiso 1 1 calc R U . . .
C19' C 0.55833(16) 0.83718(12) 0.19570(11) 0.0356(5) Uani 1 1 d . . . . .
C20' C 0.50630(16) 0.82608(13) 0.27724(11) 0.0379(5) Uani 1 1 d . . . . .
H20B H 0.516396 0.872074 0.302806 0.045 Uiso 1 1 calc R U . . .
C21' C 0.39336(17) 0.81229(15) 0.29010(13) 0.0466(6) Uani 1 1 d . . . . .
H21C H 0.361626 0.820107 0.341145 0.056 Uiso 1 1 calc R U . . .
H21D H 0.386447 0.756360 0.282460 0.056 Uiso 1 1 calc R U . . .
C22' C 0.65329(16) 0.79151(12) 0.21384(11) 0.0369(5) Uani 1 1 d . . . . .
C23' C 0.59124(16) 0.75340(13) 0.28648(11) 0.0384(5) Uani 1 1 d . . . . .
H23B H 0.567585 0.701424 0.279488 0.046 Uiso 1 1 calc R U . . .
C24' C 0.64445(17) 0.74290(15) 0.35291(12) 0.0465(6) Uani 1 1 d . . . . .
H24C H 0.610649 0.703818 0.391346 0.056 Uiso 1 1 calc R U . . .
H24D H 0.638835 0.794888 0.373169 0.056 Uiso 1 1 calc R U . . .
C25' C 0.75414(16) 0.79612(13) 0.19562(11) 0.0393(5) Uani 1 1 d . . . . .
C26' C 0.80859(18) 0.85127(15) 0.13207(12) 0.0466(6) Uani 1 1 d . . . . .
H26C H 0.770663 0.857389 0.091773 0.056 Uiso 1 1 calc R U . . .
H26D H 0.875970 0.824533 0.114183 0.056 Uiso 1 1 calc R U . . .
C27' C 0.82213(19) 0.93655(16) 0.15007(14) 0.0539(6) Uani 1 1 d . . . . .
H27B H 0.850611 0.929767 0.195665 0.065 Uiso 1 1 calc R U . . .
C28' C 0.7209(2) 0.98961(19) 0.1644(2) 0.0854(10) Uani 1 1 d . . . . .
H28C H 0.675933 0.964259 0.207364 0.102 Uiso 1 1 calc R U . . .
H28D H 0.687831 0.992703 0.121835 0.102 Uiso 1 1 calc R U . . .
C29' C 0.7358(3) 1.0758(2) 0.1784(3) 0.1116(14) Uani 1 1 d . . . . .
H29C H 0.670358 1.108719 0.183038 0.134 Uiso 1 1 calc R U . . .
H29D H 0.759806 1.073420 0.224895 0.134 Uiso 1 1 calc R U . . .
C30' C 0.8120(4) 1.1159(2) 0.1163(3) 0.1071(13) Uani 1 1 d . . . . .
H30C H 0.823255 1.169001 0.128764 0.129 Uiso 1 1 calc R U . . .
H30D H 0.784163 1.124563 0.070984 0.129 Uiso 1 1 calc R U . . .
C31' C 0.9133(3) 1.0638(2) 0.1032(2) 0.0904(11) Uani 1 1 d . . . . .
H31C H 0.959179 1.089396 0.060945 0.108 Uiso 1 1 calc R U . . .
H31D H 0.944952 1.060349 0.146539 0.108 Uiso 1 1 calc R U . . .
C32' C 0.8985(2) 0.97876(19) 0.08849(17) 0.0721(8) Uani 1 1 d . . . . .
H32C H 0.964159 0.946071 0.083314 0.087 Uiso 1 1 calc R U . . .
H32D H 0.874637 0.981995 0.041844 0.087 Uiso 1 1 calc R U . . .
C41' C 0.81807(17) 0.74456(14) 0.24533(12) 0.0435(5) Uani 1 1 d . . . . .
C42' C 0.75713(17) 0.71295(14) 0.33083(12) 0.0439(5) Uani 1 1 d . . . . .
B3' B 0.3800(2) 0.96794(17) 0.21340(17) 0.0527(7) Uani 1 1 d . . . . .
H3' H 0.438987 0.990959 0.237261 0.063 Uiso 1 1 calc R U . . .
B4' B 0.3706(3) 0.99289(18) 0.11914(18) 0.0607(8) Uani 1 1 d . . . . .
H4' H 0.423584 1.032822 0.081169 0.073 Uiso 1 1 calc R U . . .
B5' B 0.3257(2) 0.9085(2) 0.08807(18) 0.0594(8) Uani 1 1 d . . . . .
H5' H 0.349241 0.893971 0.030220 0.071 Uiso 1 1 calc R U . . .
B6' B 0.3081(2) 0.83030(19) 0.16367(17) 0.0525(7) Uani 1 1 d . . . . .
H6' H 0.320591 0.764934 0.155386 0.063 Uiso 1 1 calc R U . . .
B7' B 0.2569(2) 0.9532(2) 0.26539(19) 0.0651(9) Uani 1 1 d . . . . .
H7' H 0.234643 0.967001 0.323518 0.078 Uiso 1 1 calc R U . . .
B8' B 0.2745(3) 1.0312(2) 0.1900(2) 0.0746(10) Uani 1 1 d . . . . .
H8' H 0.263576 1.096570 0.198420 0.090 Uiso 1 1 calc R U . . .
B9' B 0.2404(3) 0.9945(2) 0.1127(2) 0.0769(11) Uani 1 1 d . . . . .
H9' H 0.206965 1.036175 0.070583 0.092 Uiso 1 1 calc R U . . .
B10' B 0.2012(3) 0.8940(2) 0.1404(2) 0.0707(9) Uani 1 1 d . . . . .
H10' H 0.142342 0.870357 0.116920 0.085 Uiso 1 1 calc R U . . .
B11' B 0.2122(2) 0.8678(2) 0.23535(19) 0.0651(9) Uani 1 1 d . . . . .
H11' H 0.161546 0.826534 0.273769 0.078 Uiso 1 1 calc R U . . .
B12' B 0.1698(3) 0.9707(3) 0.2033(2) 0.0820(11) Uani 1 1 d . . . . .
H12' H 0.090315 0.996819 0.220534 0.098 Uiso 1 1 calc R U . . .
B43' B 0.7913(3) 0.64282(18) 0.26689(16) 0.0545(7) Uani 1 1 d . . . . .
H43' H 0.736396 0.614443 0.243078 0.065 Uiso 1 1 calc R U . . .
B44' B 0.9119(2) 0.6714(2) 0.21376(18) 0.0660(9) Uani 1 1 d . . . . .
H44' H 0.935786 0.660896 0.154831 0.079 Uiso 1 1 calc R U . . .
B45' B 0.9431(2) 0.7591(2) 0.24716(17) 0.0630(9) Uani 1 1 d . . . . .
H45' H 0.987369 0.805524 0.209860 0.076 Uiso 1 1 calc R U . . .
B46' B 0.8431(2) 0.7871(2) 0.31983(15) 0.0517(7) Uani 1 1 d . . . . .
H46' H 0.821356 0.851485 0.329795 0.062 Uiso 1 1 calc R U . . .
B47' B 0.8056(3) 0.6170(2) 0.36038(17) 0.0605(8) Uani 1 1 d . . . . .
H47' H 0.760231 0.571145 0.397450 0.073 Uiso 1 1 calc R U . . .
B48' B 0.9068(3) 0.5897(2) 0.28698(19) 0.0773(11) Uani 1 1 d . . . . .
H48' H 0.928308 0.525534 0.276030 0.093 Uiso 1 1 calc R U . . .
B49' B 1.0002(3) 0.6622(3) 0.27488(19) 0.0813(12) Uani 1 1 d . . . . .
H49' H 1.082590 0.645027 0.256010 0.098 Uiso 1 1 calc R U . . .
B50' B 0.9570(2) 0.7331(3) 0.34108(18) 0.0707(10) Uani 1 1 d . . . . .
H50' H 1.010606 0.761867 0.365758 0.085 Uiso 1 1 calc R U . . .
B51' B 0.8364(2) 0.7060(2) 0.39318(16) 0.0564(8) Uani 1 1 d . . . . .
H51' H 0.810330 0.717822 0.451625 0.068 Uiso 1 1 calc R U . . .
B52' B 0.9346(3) 0.6285(2) 0.36545(18) 0.0717(10) Uani 1 1 d . . . . .
H52' H 0.974018 0.589273 0.405842 0.086 Uiso 1 1 calc R U . . .
O1 O 0.2479(7) 0.6118(7) 0.9618(7) 0.183(3) Uani 0.5 1 d . U P . .
C54 C 0.2074(7) 0.6265(7) 1.0926(5) 0.136(4) Uani 0.5 1 d D U P . .
H54A H 0.192628 0.670519 1.123415 0.204 Uiso 0.5 1 calc R U P . .
H54B H 0.150044 0.593864 1.102368 0.204 Uiso 0.5 1 calc R U P . .
H54C H 0.267332 0.592992 1.103409 0.204 Uiso 0.5 1 calc R U P . .
C52 C 0.2714(11) 0.6379(9) 0.8916(10) 0.174(5) Uani 0.5 1 d D U P . .
H52A H 0.336094 0.661948 0.885505 0.208 Uiso 0.5 1 calc R U P . .
H52B H 0.220529 0.683079 0.883198 0.208 Uiso 0.5 1 calc R U P . .
C53 C 0.2257(11) 0.6593(10) 1.0163(7) 0.182(5) Uani 0.5 1 d D U P . .
H53A H 0.165077 0.694938 1.008405 0.218 Uiso 0.5 1 calc R U P . .
H53B H 0.281494 0.694073 1.009439 0.218 Uiso 0.5 1 calc R U P . .
C51 C 0.2821(10) 0.5914(11) 0.8309(8) 0.224(7) Uani 0.5 1 d D U P . .
H51A H 0.299929 0.625983 0.785137 0.335 Uiso 0.5 1 calc R U P . .
H51B H 0.335299 0.547609 0.834417 0.335 Uiso 0.5 1 calc R U P . .
H51C H 0.218447 0.568975 0.832085 0.335 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.506(3) . ?
C1 C2 1.662(3) . ?
C1 B4 1.719(4) . ?
C1 B5 1.720(4) . ?
C1 B3 1.730(4) . ?
C1 B6 1.733(4) . ?
C2 C21 1.523(3) . ?
C2 B7 1.690(4) . ?
C2 B11 1.701(4) . ?
C2 B3 1.721(4) . ?
C2 B6 1.728(5) . ?
C11 C19 1.329(3) . ?
C11 C12 1.500(3) . ?
C12 C13 1.532(3) . ?
C13 C18 1.517(4) . ?
C13 C14 1.518(4) . ?
C14 C15 1.513(5) . ?
C15 C16 1.535(6) . ?
C16 C17 1.497(6) . ?
C17 C18 1.531(5) . ?
C19 C22 1.483(3) . ?
C19 C20 1.521(3) . ?
C20 C21 1.515(3) . ?
C20 C23 1.562(3) . ?
C22 C25 1.330(3) . ?
C22 C23 1.521(3) . ?
C23 C24 1.524(3) . ?
C24 C42 1.518(3) . ?
C25 C26 1.504(3) . ?
C25 C41 1.508(3) . ?
C26 C27 1.536(3) . ?
C27 C32 1.519(3) . ?
C27 C28 1.519(4) . ?
C28 C29 1.526(4) . ?
C29 C30 1.504(5) . ?
C30 C31 1.505(5) . ?
C31 C32 1.519(4) . ?
C41 C42 1.659(3) . ?
C41 B45 1.709(3) . ?
C41 B44 1.715(3) . ?
C41 B43 1.729(3) . ?
C41 B46 1.738(3) . ?
C42 B47 1.702(3) . ?
C42 B51 1.709(3) . ?
C42 B46 1.722(3) . ?
C42 B43 1.734(3) . ?
B3 B8 1.766(4) . ?
B3 B7 1.766(5) . ?
B3 B4 1.774(4) . ?
B4 B9 1.764(5) . ?
B4 B5 1.770(5) . ?
B4 B8 1.770(5) . ?
B5 B9 1.769(5) . ?
B5 B6 1.774(5) . ?
B5 B10 1.779(5) . ?
B6 B11 1.749(6) . ?
B6 B10 1.751(5) . ?
B7 B11 1.765(6) . ?
B7 B12 1.766(6) . ?
B7 B8 1.775(5) . ?
B8 B9 1.765(6) . ?
B8 B12 1.769(6) . ?
B9 B12 1.764(6) . ?
B9 B10 1.774(6) . ?
B10 B12 1.762(7) . ?
B10 B11 1.765(6) . ?
B11 B12 1.762(5) . ?
B43 B48 1.756(4) . ?
B43 B44 1.762(4) . ?
B43 B47 1.773(4) . ?
B44 B45 1.772(4) . ?
B44 B49 1.772(4) . ?
B44 B48 1.780(4) . ?
B45 B46 1.772(4) . ?
B45 B49 1.776(4) . ?
B45 B50 1.778(4) . ?
B46 B50 1.759(4) . ?
B46 B51 1.768(4) . ?
B47 B52 1.767(4) . ?
B47 B48 1.770(4) . ?
B47 B51 1.778(4) . ?
B48 B52 1.775(5) . ?
B48 B49 1.777(5) . ?
B49 B52 1.774(4) . ?
B49 B50 1.776(5) . ?
B50 B51 1.763(4) . ?
B50 B52 1.772(5) . ?
B51 B52 1.768(5) . ?
C1' C11' 1.496(3) . ?
C1' C2' 1.663(3) . ?
C1' B4' 1.710(3) . ?
C1' B5' 1.717(3) . ?
C1' B6' 1.725(4) . ?
C1' B3' 1.729(3) . ?
C2' C21' 1.523(3) . ?
C2' B11' 1.699(4) . ?
C2' B7' 1.705(4) . ?
C2' B3' 1.723(4) . ?
C2' B6' 1.730(4) . ?
C11' C19' 1.330(3) . ?
C11' C12' 1.498(3) . ?
C12' C13' 1.536(3) . ?
C13' C14' 1.509(4) . ?
C13' C18' 1.515(4) . ?
C14' C15' 1.530(5) . ?
C15' C16' 1.502(6) . ?
C16' C17' 1.501(5) . ?
C17' C18' 1.531(4) . ?
C19' C22' 1.476(3) . ?
C19' C20' 1.521(3) . ?
C20' C21' 1.516(3) . ?
C20' C23' 1.573(3) . ?
C22' C25' 1.328(3) . ?
C22' C23' 1.526(3) . ?
C23' C24' 1.519(3) . ?
C24' C42' 1.520(3) . ?
C25' C41' 1.499(3) . ?
C25' C26' 1.503(3) . ?
C26' C27' 1.527(3) . ?
C27' C32' 1.517(3) . ?
C27' C28' 1.521(4) . ?
C28' C29' 1.521(4) . ?
C29' C30' 1.506(5) . ?
C30' C31' 1.513(5) . ?
C31' C32' 1.507(4) . ?
C41' C42' 1.669(3) . ?
C41' B44' 1.708(4) . ?
C41' B45' 1.721(4) . ?
C41' B46' 1.728(4) . ?
C41' B43' 1.737(4) . ?
C42' B51' 1.699(3) . ?
C42' B47' 1.708(4) . ?
C42' B43' 1.721(4) . ?
C42' B46' 1.736(4) . ?
B3' B8' 1.748(4) . ?
B3' B7' 1.752(5) . ?
B3' B4' 1.761(4) . ?
B4' B9' 1.763(5) . ?
B4' B8' 1.764(5) . ?
B4' B5' 1.779(5) . ?
B5' B9' 1.765(5) . ?
B5' B10' 1.770(5) . ?
B5' B6' 1.772(4) . ?
B6' B10' 1.766(4) . ?
B6' B11' 1.766(4) . ?
B7' B12' 1.767(5) . ?
B7' B8' 1.767(5) . ?
B7' B11' 1.783(5) . ?
B8' B12' 1.768(6) . ?
B8' B9' 1.778(5) . ?
B9' B12' 1.764(6) . ?
B9' B10' 1.777(6) . ?
B10' B11' 1.781(5) . ?
B10' B12' 1.787(5) . ?
B11' B12' 1.793(5) . ?
B43' B47' 1.766(4) . ?
B43' B48' 1.769(4) . ?
B43' B44' 1.785(5) . ?
B44' B45' 1.769(5) . ?
B44' B49' 1.772(5) . ?
B44' B48' 1.778(5) . ?
B45' B49' 1.754(5) . ?
B45' B46' 1.758(4) . ?
B45' B50' 1.772(4) . ?
B46' B50' 1.762(4) . ?
B46' B51' 1.773(4) . ?
B47' B48' 1.773(5) . ?
B47' B52' 1.775(5) . ?
B47' B51' 1.779(5) . ?
B48' B52' 1.777(5) . ?
B48' B49' 1.788(6) . ?
B49' B50' 1.770(6) . ?
B49' B52' 1.774(5) . ?
B50' B51' 1.771(4) . ?
B50' B52' 1.772(6) . ?
B51' B52' 1.771(4) . ?
O1 C52 1.297(15) . ?
O1 C53 1.321(14) . ?
C54 C53 1.424(9) . ?
C52 C51 1.414(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C2 116.65(18) . . ?
C11 C1 B4 123.8(2) . . ?
C2 C1 B4 110.0(2) . . ?
C11 C1 B5 122.5(2) . . ?
C2 C1 B5 110.4(2) . . ?
B4 C1 B5 61.96(18) . . ?
C11 C1 B3 117.7(2) . . ?
C2 C1 B3 60.93(16) . . ?
B4 C1 B3 61.92(17) . . ?
B5 C1 B3 113.0(2) . . ?
C11 C1 B6 116.5(2) . . ?
C2 C1 B6 61.14(18) . . ?
B4 C1 B6 112.5(2) . . ?
B5 C1 B6 61.83(17) . . ?
B3 C1 B6 112.9(2) . . ?
C21 C2 C1 116.50(19) . . ?
C21 C2 B7 121.4(2) . . ?
C1 C2 B7 111.3(2) . . ?
C21 C2 B11 123.1(2) . . ?
C1 C2 B11 110.7(2) . . ?
B7 C2 B11 62.7(2) . . ?
C21 C2 B3 115.5(2) . . ?
C1 C2 B3 61.47(16) . . ?
B7 C2 B3 62.37(19) . . ?
B11 C2 B3 113.9(2) . . ?
C21 C2 B6 118.3(2) . . ?
C1 C2 B6 61.44(17) . . ?
B7 C2 B6 113.2(2) . . ?
B11 C2 B6 61.3(2) . . ?
B3 C2 B6 113.6(2) . . ?
C19 C11 C12 125.4(2) . . ?
C19 C11 C1 116.1(2) . . ?
C12 C11 C1 118.49(19) . . ?
C11 C12 C13 115.59(19) . . ?
C18 C13 C14 110.2(3) . . ?
C18 C13 C12 113.2(2) . . ?
C14 C13 C12 109.8(2) . . ?
C15 C14 C13 112.3(3) . . ?
C14 C15 C16 111.5(3) . . ?
C17 C16 C15 110.7(3) . . ?
C16 C17 C18 111.9(4) . . ?
C13 C18 C17 111.5(3) . . ?
C11 C19 C22 139.2(2) . . ?
C11 C19 C20 127.8(2) . . ?
C22 C19 C20 90.14(16) . . ?
C21 C20 C19 114.68(19) . . ?
C21 C20 C23 121.5(2) . . ?
C19 C20 C23 86.46(16) . . ?
C20 C21 C2 111.2(2) . . ?
C25 C22 C19 139.2(2) . . ?
C25 C22 C23 128.25(19) . . ?
C19 C22 C23 89.33(16) . . ?
C22 C23 C24 114.67(18) . . ?
C22 C23 C20 87.20(16) . . ?
C24 C23 C20 120.12(18) . . ?
C42 C24 C23 111.24(17) . . ?
C22 C25 C26 126.05(19) . . ?
C22 C25 C41 116.46(18) . . ?
C26 C25 C41 117.44(18) . . ?
C25 C26 C27 115.85(19) . . ?
C32 C27 C28 110.1(2) . . ?
C32 C27 C26 109.4(2) . . ?
C28 C27 C26 112.7(2) . . ?
C27 C28 C29 111.3(3) . . ?
C30 C29 C28 111.4(3) . . ?
C29 C30 C31 111.1(3) . . ?
C30 C31 C32 111.4(3) . . ?
C31 C32 C27 112.6(3) . . ?
C25 C41 C42 116.23(17) . . ?
C25 C41 B45 123.00(18) . . ?
C42 C41 B45 109.93(17) . . ?
C25 C41 B44 123.99(18) . . ?
C42 C41 B44 110.15(17) . . ?
B45 C41 B44 62.31(17) . . ?
C25 C41 B43 117.56(17) . . ?
C42 C41 B43 61.51(13) . . ?
B45 C41 B43 112.83(18) . . ?
B44 C41 B43 61.52(15) . . ?
C25 C41 B46 115.97(18) . . ?
C42 C41 B46 60.85(13) . . ?
B45 C41 B46 61.85(16) . . ?
B44 C41 B46 113.07(18) . . ?
B43 C41 B46 113.29(17) . . ?
C24 C42 C41 117.68(16) . . ?
C24 C42 B47 119.94(18) . . ?
C41 C42 B47 111.24(17) . . ?
C24 C42 B51 121.98(19) . . ?
C41 C42 B51 111.42(17) . . ?
B47 C42 B51 62.83(15) . . ?
C24 C42 B46 118.60(18) . . ?
C41 C42 B46 61.83(13) . . ?
B47 C42 B46 113.99(18) . . ?
B51 C42 B46 62.04(15) . . ?
C24 C42 B43 115.73(17) . . ?
C41 C42 B43 61.23(13) . . ?
B47 C42 B43 62.12(15) . . ?
B51 C42 B43 113.84(18) . . ?
B46 C42 B43 113.87(18) . . ?
C2 B3 C1 57.60(15) . . ?
C2 B3 B8 104.7(2) . . ?
C1 B3 B8 105.2(2) . . ?
C2 B3 B7 57.98(18) . . ?
C1 B3 B7 104.7(2) . . ?
B8 B3 B7 60.32(19) . . ?
C2 B3 B4 104.8(2) . . ?
C1 B3 B4 58.73(16) . . ?
B8 B3 B4 60.02(19) . . ?
B7 B3 B4 107.9(2) . . ?
C1 B4 B9 105.4(2) . . ?
C1 B4 B5 59.05(16) . . ?
B9 B4 B5 60.1(2) . . ?
C1 B4 B8 105.4(2) . . ?
B9 B4 B8 59.9(2) . . ?
B5 B4 B8 108.2(3) . . ?
C1 B4 B3 59.34(16) . . ?
B9 B4 B3 107.9(2) . . ?
B5 B4 B3 108.5(2) . . ?
B8 B4 B3 59.75(19) . . ?
C1 B5 B9 105.1(3) . . ?
C1 B5 B4 58.98(16) . . ?
B9 B5 B4 59.8(2) . . ?
C1 B5 B6 59.44(16) . . ?
B9 B5 B6 107.1(3) . . ?
B4 B5 B6 108.1(2) . . ?
C1 B5 B10 105.1(2) . . ?
B9 B5 B10 60.0(2) . . ?
B4 B5 B10 107.9(3) . . ?
B6 B5 B10 59.06(19) . . ?
C2 B6 C1 57.42(15) . . ?
C2 B6 B11 58.6(2) . . ?
C1 B6 B11 105.3(3) . . ?
C2 B6 B10 105.4(3) . . ?
C1 B6 B10 105.8(2) . . ?
B11 B6 B10 60.6(2) . . ?
C2 B6 B5 104.9(2) . . ?
C1 B6 B5 58.73(16) . . ?
B11 B6 B5 108.7(2) . . ?
B10 B6 B5 60.6(2) . . ?
C2 B7 B11 58.9(2) . . ?
C2 B7 B12 105.2(3) . . ?
B11 B7 B12 59.9(2) . . ?
C2 B7 B3 59.65(17) . . ?
B11 B7 B3 108.6(3) . . ?
B12 B7 B3 108.0(3) . . ?
C2 B7 B8 105.6(2) . . ?
B11 B7 B8 108.0(3) . . ?
B12 B7 B8 59.9(2) . . ?
B3 B7 B8 59.82(19) . . ?
B9 B8 B3 108.2(3) . . ?
B9 B8 B12 59.9(2) . . ?
B3 B8 B12 107.9(2) . . ?
B9 B8 B4 59.9(2) . . ?
B3 B8 B4 60.23(18) . . ?
B12 B8 B4 107.6(3) . . ?
B9 B8 B7 107.7(3) . . ?
B3 B8 B7 59.86(18) . . ?
B12 B8 B7 59.8(2) . . ?
B4 B8 B7 107.7(2) . . ?
B4 B9 B12 108.2(3) . . ?
B4 B9 B8 60.2(2) . . ?
B12 B9 B8 60.2(2) . . ?
B4 B9 B5 60.13(19) . . ?
B12 B9 B5 108.0(3) . . ?
B8 B9 B5 108.5(2) . . ?
B4 B9 B10 108.4(2) . . ?
B12 B9 B10 59.7(3) . . ?
B8 B9 B10 108.3(3) . . ?
B5 B9 B10 60.3(2) . . ?
B6 B10 B12 107.7(3) . . ?
B6 B10 B11 59.7(2) . . ?
B12 B10 B11 60.0(2) . . ?
B6 B10 B9 107.9(3) . . ?
B12 B10 B9 59.8(2) . . ?
B11 B10 B9 107.7(3) . . ?
B6 B10 B5 60.31(19) . . ?
B12 B10 B5 107.7(3) . . ?
B11 B10 B5 107.8(2) . . ?
B9 B10 B5 59.7(2) . . ?
C2 B11 B6 60.09(18) . . ?
C2 B11 B12 105.0(3) . . ?
B6 B11 B12 107.9(3) . . ?
C2 B11 B10 105.9(2) . . ?
B6 B11 B10 59.8(2) . . ?
B12 B11 B10 60.0(2) . . ?
C2 B11 B7 58.34(19) . . ?
B6 B11 B7 108.5(2) . . ?
B12 B11 B7 60.1(2) . . ?
B10 B11 B7 108.3(3) . . ?
B10 B12 B11 60.1(2) . . ?
B10 B12 B9 60.4(2) . . ?
B11 B12 B9 108.2(3) . . ?
B10 B12 B7 108.4(3) . . ?
B11 B12 B7 60.1(2) . . ?
B9 B12 B7 108.1(3) . . ?
B10 B12 B8 108.6(3) . . ?
B11 B12 B8 108.4(3) . . ?
B9 B12 B8 59.9(2) . . ?
B7 B12 B8 60.3(2) . . ?
C41 B43 C42 57.26(12) . . ?
C41 B43 B48 105.81(19) . . ?
C42 B43 B48 104.72(19) . . ?
C41 B43 B44 58.84(14) . . ?
C42 B43 B44 104.66(18) . . ?
B48 B43 B44 60.79(16) . . ?
C41 B43 B47 104.77(17) . . ?
C42 B43 B47 58.06(14) . . ?
B48 B43 B47 60.21(16) . . ?
B44 B43 B47 108.42(19) . . ?
C41 B44 B43 59.64(14) . . ?
C41 B44 B45 58.69(15) . . ?
B43 B44 B45 108.4(2) . . ?
C41 B44 B49 105.3(2) . . ?
B43 B44 B49 107.8(2) . . ?
B45 B44 B49 60.13(18) . . ?
C41 B44 B48 105.4(2) . . ?
B43 B44 B48 59.46(16) . . ?
B45 B44 B48 108.1(2) . . ?
B49 B44 B48 60.04(17) . . ?
C41 B45 B44 59.00(15) . . ?
C41 B45 B46 59.87(14) . . ?
B44 B45 B46 108.8(2) . . ?
C41 B45 B49 105.4(2) . . ?
B44 B45 B49 59.96(18) . . ?
B46 B45 B49 107.8(2) . . ?
C41 B45 B50 105.5(2) . . ?
B44 B45 B50 108.0(2) . . ?
B46 B45 B50 59.40(17) . . ?
B49 B45 B50 59.97(19) . . ?
C42 B46 C41 57.31(12) . . ?
C42 B46 B50 104.62(19) . . ?
C41 B46 B50 105.1(2) . . ?
C42 B46 B51 58.61(14) . . ?
C41 B46 B51 105.06(18) . . ?
B50 B46 B51 59.99(17) . . ?
C42 B46 B45 104.28(19) . . ?
C41 B46 B45 58.28(14) . . ?
B50 B46 B45 60.46(17) . . ?
B51 B46 B45 108.1(2) . . ?
C42 B47 B52 104.95(19) . . ?
C42 B47 B48 105.46(19) . . ?
B52 B47 B48 60.21(18) . . ?
C42 B47 B43 59.82(13) . . ?
B52 B47 B43 107.8(2) . . ?
B48 B47 B43 59.43(16) . . ?
C42 B47 B51 58.76(14) . . ?
B52 B47 B51 59.83(17) . . ?
B48 B47 B51 108.2(2) . . ?
B43 B47 B51 108.65(18) . . ?
B43 B48 B47 60.36(15) . . ?
B43 B48 B52 108.2(2) . . ?
B47 B48 B52 59.81(17) . . ?
B43 B48 B49 107.8(2) . . ?
B47 B48 B49 107.7(2) . . ?
B52 B48 B49 59.93(18) . . ?
B43 B48 B44 59.75(15) . . ?
B47 B48 B44 107.71(19) . . ?
B52 B48 B44 107.7(2) . . ?
B49 B48 B44 59.77(17) . . ?
B44 B49 B52 108.0(2) . . ?
B44 B49 B45 59.91(16) . . ?
B52 B49 B45 107.9(2) . . ?
B44 B49 B50 108.1(2) . . ?
B52 B49 B50 59.90(19) . . ?
B45 B49 B50 60.07(19) . . ?
B44 B49 B48 60.19(17) . . ?
B52 B49 B48 59.96(18) . . ?
B45 B49 B48 108.0(2) . . ?
B50 B49 B48 108.0(2) . . ?
B46 B50 B51 60.26(16) . . ?
B46 B50 B52 108.4(2) . . ?
B51 B50 B52 60.02(17) . . ?
B46 B50 B49 108.4(2) . . ?
B51 B50 B49 108.2(2) . . ?
B52 B50 B49 60.00(19) . . ?
B46 B50 B45 60.14(16) . . ?
B51 B50 B45 108.1(2) . . ?
B52 B50 B45 107.9(2) . . ?
B49 B50 B45 59.96(18) . . ?
C42 B51 B50 105.01(19) . . ?
C42 B51 B46 59.36(13) . . ?
B50 B51 B46 59.75(17) . . ?
C42 B51 B52 104.7(2) . . ?
B50 B51 B52 60.25(19) . . ?
B46 B51 B52 108.1(2) . . ?
C42 B51 B47 58.41(14) . . ?
B50 B51 B47 107.9(2) . . ?
B46 B51 B47 108.18(19) . . ?
B52 B51 B47 59.80(17) . . ?
B47 B52 B51 60.37(16) . . ?
B47 B52 B50 108.0(2) . . ?
B51 B52 B50 59.73(18) . . ?
B47 B52 B49 107.9(2) . . ?
B51 B52 B49 108.0(2) . . ?
B50 B52 B49 60.1(2) . . ?
B47 B52 B48 59.97(17) . . ?
B51 B52 B48 108.49(19) . . ?
B50 B52 B48 108.3(2) . . ?
B49 B52 B48 60.12(19) . . ?
C11' C1' C2' 116.42(17) . . ?
C11' C1' B4' 121.8(2) . . ?
C2' C1' B4' 110.17(19) . . ?
C11' C1' B5' 124.1(2) . . ?
C2' C1' B5' 110.49(19) . . ?
B4' C1' B5' 62.54(17) . . ?
C11' C1' B6' 118.45(18) . . ?
C2' C1' B6' 61.36(15) . . ?
B4' C1' B6' 113.4(2) . . ?
B5' C1' B6' 61.96(17) . . ?
C11' C1' B3' 115.25(18) . . ?
C2' C1' B3' 61.02(15) . . ?
B4' C1' B3' 61.59(16) . . ?
B5' C1' B3' 113.03(19) . . ?
B6' C1' B3' 113.3(2) . . ?
C21' C2' C1' 116.41(18) . . ?
C21' C2' B11' 122.1(2) . . ?
C1' C2' B11' 110.78(19) . . ?
C21' C2' B7' 123.0(2) . . ?
C1' C2' B7' 110.52(19) . . ?
B11' C2' B7' 63.17(19) . . ?
C21' C2' B3' 117.38(19) . . ?
C1' C2' B3' 61.38(15) . . ?
B11' C2' B3' 113.6(2) . . ?
B7' C2' B3' 61.48(18) . . ?
C21' C2' B6' 116.3(2) . . ?
C1' C2' B6' 61.08(15) . . ?
B11' C2' B6' 62.00(17) . . ?
B7' C2' B6' 113.74(19) . . ?
B3' C2' B6' 113.35(19) . . ?
C19' C11' C1' 116.06(19) . . ?
C19' C11' C12' 125.0(2) . . ?
C1' C11' C12' 118.91(18) . . ?
C11' C12' C13' 114.67(18) . . ?
C14' C13' C18' 109.8(3) . . ?
C14' C13' C12' 111.0(2) . . ?
C18' C13' C12' 113.0(2) . . ?
C13' C14' C15' 112.0(3) . . ?
C16' C15' C14' 111.6(4) . . ?
C17' C16' C15' 110.9(3) . . ?
C16' C17' C18' 110.4(3) . . ?
C13' C18' C17' 111.3(3) . . ?
C11' C19' C22' 138.4(2) . . ?
C11' C19' C20' 127.76(19) . . ?
C22' C19' C20' 90.54(16) . . ?
C21' C20' C19' 114.37(18) . . ?
C21' C20' C23' 121.88(18) . . ?
C19' C20' C23' 86.24(15) . . ?
C20' C21' C2' 110.97(18) . . ?
C25' C22' C19' 138.74(19) . . ?
C25' C22' C23' 128.20(19) . . ?
C19' C22' C23' 89.60(16) . . ?
C24' C23' C22' 115.22(18) . . ?
C24' C23' C20' 120.57(19) . . ?
C22' C23' C20' 86.80(15) . . ?
C23' C24' C42' 111.09(18) . . ?
C22' C25' C41' 116.62(18) . . ?
C22' C25' C26' 125.72(19) . . ?
C41' C25' C26' 117.59(19) . . ?
C25' C26' C27' 115.56(19) . . ?
C32' C27' C28' 110.6(2) . . ?
C32' C27' C26' 110.6(2) . . ?
C28' C27' C26' 112.5(2) . . ?
C27' C28' C29' 112.1(3) . . ?
C30' C29' C28' 111.7(3) . . ?
C29' C30' C31' 111.3(3) . . ?
C32' C31' C30' 111.2(3) . . ?
C31' C32' C27' 112.6(3) . . ?
C25' C41' C42' 116.37(17) . . ?
C25' C41' B44' 122.64(19) . . ?
C42' C41' B44' 110.13(18) . . ?
C25' C41' B45' 124.3(2) . . ?
C42' C41' B45' 109.85(18) . . ?
B44' C41' B45' 62.13(19) . . ?
C25' C41' B46' 118.0(2) . . ?
C42' C41' B46' 61.46(15) . . ?
B44' C41' B46' 112.7(2) . . ?
B45' C41' B46' 61.31(16) . . ?
C25' C41' B43' 115.55(19) . . ?
C42' C41' B43' 60.66(15) . . ?
B44' C41' B43' 62.43(18) . . ?
B45' C41' B43' 113.2(2) . . ?
B46' C41' B43' 113.20(19) . . ?
C24' C42' C41' 117.64(17) . . ?
C24' C42' B51' 120.13(19) . . ?
C41' C42' B51' 110.86(18) . . ?
C24' C42' B47' 122.4(2) . . ?
C41' C42' B47' 111.07(18) . . ?
B51' C42' B47' 62.96(18) . . ?
C24' C42' B43' 118.7(2) . . ?
C41' C42' B43' 61.62(15) . . ?
B51' C42' B43' 113.99(19) . . ?
B47' C42' B43' 62.01(16) . . ?
C24' C42' B46' 115.5(2) . . ?
C41' C42' B46' 60.94(14) . . ?
B51' C42' B46' 62.11(16) . . ?
B47' C42' B46' 113.8(2) . . ?
B43' C42' B46' 113.57(19) . . ?
C2' B3' C1' 57.60(14) . . ?
C2' B3' B8' 105.8(2) . . ?
C1' B3' B8' 105.7(2) . . ?
C2' B3' B7' 58.73(17) . . ?
C1' B3' B7' 105.3(2) . . ?
B8' B3' B7' 60.6(2) . . ?
C2' B3' B4' 105.1(2) . . ?
C1' B3' B4' 58.68(15) . . ?
B8' B3' B4' 60.33(19) . . ?
B7' B3' B4' 108.4(2) . . ?
C1' B4' B3' 59.74(14) . . ?
C1' B4' B9' 105.2(2) . . ?
B3' B4' B9' 107.9(3) . . ?
C1' B4' B8' 105.8(2) . . ?
B3' B4' B8' 59.48(18) . . ?
B9' B4' B8' 60.6(2) . . ?
C1' B4' B5' 58.92(15) . . ?
B3' B4' B5' 108.6(2) . . ?
B9' B4' B5' 59.78(19) . . ?
B8' B4' B5' 108.6(3) . . ?
C1' B5' B9' 104.9(2) . . ?
C1' B5' B10' 105.3(2) . . ?
B9' B5' B10' 60.4(2) . . ?
C1' B5' B6' 59.24(15) . . ?
B9' B5' B6' 108.0(2) . . ?
B10' B5' B6' 59.82(18) . . ?
C1' B5' B4' 58.54(15) . . ?
B9' B5' B4' 59.7(2) . . ?
B10' B5' B4' 108.0(2) . . ?
B6' B5' B4' 107.9(2) . . ?
C1' B6' C2' 57.56(14) . . ?
C1' B6' B10' 105.2(2) . . ?
C2' B6' B10' 104.9(2) . . ?
C1' B6' B11' 104.8(2) . . ?
C2' B6' B11' 58.14(16) . . ?
B10' B6' B11' 60.55(18) . . ?
C1' B6' B5' 58.80(15) . . ?
C2' B6' B5' 105.0(2) . . ?
B10' B6' B5' 60.02(19) . . ?
B11' B6' B5' 108.3(2) . . ?
C2' B7' B3' 59.79(15) . . ?
C2' B7' B12' 105.3(2) . . ?
B3' B7' B12' 107.8(3) . . ?
C2' B7' B8' 105.8(2) . . ?
B3' B7' B8' 59.57(19) . . ?
B12' B7' B8' 60.0(2) . . ?
C2' B7' B11' 58.25(17) . . ?
B3' B7' B11' 108.2(2) . . ?
B12' B7' B11' 60.7(2) . . ?
B8' B7' B11' 108.7(2) . . ?
B3' B8' B4' 60.19(17) . . ?
B3' B8' B7' 59.79(18) . . ?
B4' B8' B7' 107.7(2) . . ?
B3' B8' B12' 107.9(2) . . ?
B4' B8' B12' 107.5(3) . . ?
B7' B8' B12' 60.0(2) . . ?
B3' B8' B9' 107.8(2) . . ?
B4' B8' B9' 59.7(2) . . ?
B7' B8' B9' 107.5(3) . . ?
B12' B8' B9' 59.7(2) . . ?
B4' B9' B12' 107.7(2) . . ?
B4' B9' B5' 60.56(18) . . ?
B12' B9' B5' 108.5(2) . . ?
B4' B9' B10' 108.4(2) . . ?
B12' B9' B10' 60.6(2) . . ?
B5' B9' B10' 59.9(2) . . ?
B4' B9' B8' 59.7(2) . . ?
B12' B9' B8' 59.9(2) . . ?
B5' B9' B8' 108.5(2) . . ?
B10' B9' B8' 108.6(3) . . ?
B6' B10' B5' 60.16(17) . . ?
B6' B10' B9' 107.8(2) . . ?
B5' B10' B9' 59.7(2) . . ?
B6' B10' B11' 59.73(17) . . ?
B5' B10' B11' 107.7(2) . . ?
B9' B10' B11' 107.6(3) . . ?
B6' B10' B12' 107.9(2) . . ?
B5' B10' B12' 107.3(3) . . ?
B9' B10' B12' 59.3(2) . . ?
B11' B10' B12' 60.4(2) . . ?
C2' B11' B6' 59.86(16) . . ?
C2' B11' B10' 105.6(2) . . ?
B6' B11' B10' 59.72(18) . . ?
C2' B11' B7' 58.58(16) . . ?
B6' B11' B7' 108.3(2) . . ?
B10' B11' B7' 107.6(3) . . ?
C2' B11' B12' 104.4(3) . . ?
B6' B11' B12' 107.6(2) . . ?
B10' B11' B12' 60.0(2) . . ?
B7' B11' B12' 59.2(2) . . ?
B9' B12' B7' 108.1(3) . . ?
B9' B12' B8' 60.5(2) . . ?
B7' B12' B8' 60.0(2) . . ?
B9' B12' B10' 60.1(2) . . ?
B7' B12' B10' 108.0(2) . . ?
B8' B12' B10' 108.6(3) . . ?
B9' B12' B11' 107.7(2) . . ?
B7' B12' B11' 60.09(19) . . ?
B8' B12' B11' 108.2(2) . . ?
B10' B12' B11' 59.7(2) . . ?
C42' B43' C41' 57.72(14) . . ?
C42' B43' B47' 58.62(15) . . ?
C41' B43' B47' 105.3(2) . . ?
C42' B43' B48' 104.9(2) . . ?
C41' B43' B48' 104.8(2) . . ?
B47' B43' B48' 60.21(18) . . ?
C42' B43' B44' 104.3(2) . . ?
C41' B43' B44' 57.99(16) . . ?
B47' B43' B44' 107.9(2) . . ?
B48' B43' B44' 60.05(19) . . ?
C41' B44' B45' 59.29(17) . . ?
C41' B44' B49' 105.4(2) . . ?
B45' B44' B49' 59.4(2) . . ?
C41' B44' B48' 105.7(2) . . ?
B45' B44' B48' 108.1(2) . . ?
B49' B44' B48' 60.5(2) . . ?
C41' B44' B43' 59.59(15) . . ?
B45' B44' B43' 108.6(2) . . ?
B49' B44' B43' 108.0(2) . . ?
B48' B44' B43' 59.51(19) . . ?
C41' B45' B49' 105.6(3) . . ?
C41' B45' B46' 59.54(15) . . ?
B49' B45' B46' 108.3(2) . . ?
C41' B45' B44' 58.58(17) . . ?
B49' B45' B44' 60.4(2) . . ?
B46' B45' B44' 108.4(2) . . ?
C41' B45' B50' 105.7(2) . . ?
B49' B45' B50' 60.2(2) . . ?
B46' B45' B50' 59.89(17) . . ?
B44' B45' B50' 108.5(3) . . ?
C41' B46' C42' 57.61(14) . . ?
C41' B46' B45' 59.14(16) . . ?
C42' B46' B45' 105.1(2) . . ?
C41' B46' B50' 105.9(2) . . ?
C42' B46' B50' 104.8(2) . . ?
B45' B46' B50' 60.45(17) . . ?
C41' B46' B51' 104.8(2) . . ?
C42' B46' B51' 57.92(15) . . ?
B45' B46' B51' 108.1(2) . . ?
B50' B46' B51' 60.14(17) . . ?
C42' B47' B43' 59.36(15) . . ?
C42' B47' B48' 105.2(2) . . ?
B43' B47' B48' 59.96(18) . . ?
C42' B47' B52' 104.6(2) . . ?
B43' B47' B52' 108.1(2) . . ?
B48' B47' B52' 60.1(2) . . ?
C42' B47' B51' 58.29(16) . . ?
B43' B47' B51' 108.0(2) . . ?
B48' B47' B51' 107.9(3) . . ?
B52' B47' B51' 59.78(19) . . ?
B43' B48' B47' 59.83(17) . . ?
B43' B48' B52' 107.9(2) . . ?
B47' B48' B52' 59.99(19) . . ?
B43' B48' B44' 60.44(17) . . ?
B47' B48' B44' 107.9(2) . . ?
B52' B48' B44' 107.4(3) . . ?
B43' B48' B49' 108.0(2) . . ?
B47' B48' B49' 107.7(3) . . ?
B52' B48' B49' 59.7(2) . . ?
B44' B48' B49' 59.6(2) . . ?
B45' B49' B50' 60.4(2) . . ?
B45' B49' B44' 60.23(19) . . ?
B50' B49' B44' 108.5(2) . . ?
B45' B49' B52' 108.2(2) . . ?
B50' B49' B52' 60.0(2) . . ?
B44' B49' B52' 107.8(3) . . ?
B45' B49' B48' 108.3(2) . . ?
B50' B49' B48' 108.2(2) . . ?
B44' B49' B48' 59.9(2) . . ?
B52' B49' B48' 59.9(2) . . ?
B46' B50' B49' 107.5(2) . . ?
B46' B50' B51' 60.22(16) . . ?
B49' B50' B51' 107.8(3) . . ?
B46' B50' B52' 108.1(2) . . ?
B49' B50' B52' 60.1(2) . . ?
B51' B50' B52' 59.99(19) . . ?
B46' B50' B45' 59.66(17) . . ?
B49' B50' B45' 59.4(2) . . ?
B51' B50' B45' 107.6(2) . . ?
B52' B50' B45' 107.5(3) . . ?
C42' B51' B52' 105.1(2) . . ?
C42' B51' B50' 106.0(2) . . ?
B52' B51' B50' 60.0(2) . . ?
C42' B51' B46' 59.97(15) . . ?
B52' B51' B46' 107.7(2) . . ?
B50' B51' B46' 59.64(17) . . ?
C42' B51' B47' 58.74(16) . . ?
B52' B51' B47' 60.0(2) . . ?
B50' B51' B47' 108.4(2) . . ?
B46' B51' B47' 108.7(2) . . ?
B51' B52' B50' 59.99(19) . . ?
B51' B52' B49' 107.6(2) . . ?
B50' B52' B49' 59.9(2) . . ?
B51' B52' B47' 60.23(18) . . ?
B50' B52' B47' 108.6(2) . . ?
B49' B52' B47' 108.2(2) . . ?
B51' B52' B48' 108.0(2) . . ?
B50' B52' B48' 108.6(2) . . ?
B49' B52' B48' 60.5(2) . . ?
B47' B52' B48' 59.9(2) . . ?
C52 O1 C53 124.7(13) . . ?
O1 C52 C51 126.9(14) . . ?
O1 C53 C54 122.0(13) . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.062


