# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compd_10a
_database_code_depnum_ccdc_archive 'CCDC 2124573'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-01-06 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         'C49 H37 B Cl2 O2'
_chemical_formula_sum            'C49 H37 B Cl2 O2'
_chemical_formula_weight         739.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0556 0.0531 '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                   9.02130(10)
_cell_length_b                   12.4023(2)
_cell_length_c                   32.9897(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.6850(10)
_cell_angle_gamma                90
_cell_volume                     3678.72(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22674
_cell_measurement_theta_min      1.6390
_cell_measurement_theta_max      21.4140

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4137
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SPring-8 BL02B1 beamline'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82231
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         15.580
_diffrn_reflns_theta_full        14.372
_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             8423
_reflns_number_gt                8024
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0503P)²+4.0321P] 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         8423
_refine_ls_number_parameters     521
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_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
B1 B 1.0058(2) 0.24241(17) 0.24581(7) 0.0204(4) Uani 1 1 d . . . . .
C1 C 1.1058(2) 0.32812(16) 0.22990(6) 0.0208(4) Uani 1 1 d . . . . .
C2 C 1.1632(2) 0.40973(16) 0.25682(6) 0.0218(4) Uani 1 1 d . . . . .
C3 C 1.2509(2) 0.49103(18) 0.24100(7) 0.0280(4) Uani 1 1 d . . . . .
H1 H 1.290948 0.547019 0.258239 0.034 Uiso 1 1 calc R U . . .
C4 C 1.2790(2) 0.48948(19) 0.20029(7) 0.0311(5) Uani 1 1 d . . . . .
H2 H 1.337775 0.545268 0.190094 0.037 Uiso 1 1 calc R U . . .
C5 C 1.2234(2) 0.40832(19) 0.17374(7) 0.0287(4) Uani 1 1 d . . . . .
H3 H 1.244899 0.409137 0.146032 0.034 Uiso 1 1 calc R U . . .
C6 C 1.1358(2) 0.32592(16) 0.18831(6) 0.0227(4) Uani 1 1 d . . . . .
C7 C 1.0745(2) 0.23675(16) 0.16165(6) 0.0227(4) Uani 1 1 d . . . . .
C8 C 1.1085(2) 0.23001(18) 0.12140(7) 0.0272(4) Uani 1 1 d . . . . .
H4 H 1.170351 0.283703 0.111037 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0545(3) 0.1462(2) 0.09552(7) 0.0346(5) Uani 1 1 d . . . . .
H5 H 1.078943 0.144577 0.068056 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9663(2) 0.0666(2) 0.10984(7) 0.0339(5) Uani 1 1 d . . . . .
H6 H 0.932470 0.009237 0.092375 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9251(2) 0.06938(18) 0.15061(7) 0.0266(4) Uani 1 1 d . . . . .
C12 C 0.8308(2) -0.00902(18) 0.16683(7) 0.0299(5) Uani 1 1 d . . . . .
H7 H 0.793616 -0.066051 0.149654 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7913(2) -0.00601(17) 0.20592(7) 0.0284(4) Uani 1 1 d . . . . .
H8 H 0.727291 -0.059865 0.215213 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8459(2) 0.07778(16) 0.23290(6) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.9396(2) 0.15548(16) 0.21773(6) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.9790(2) 0.15460(16) 0.17667(6) 0.0229(4) Uani 1 1 d . . . . .
C17 C 0.96959(19) 0.24462(15) 0.28963(6) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.87010(19) 0.16677(15) 0.30313(6) 0.0199(4) Uani 1 1 d . . . . .
C19 C 0.8065(2) 0.08505(16) 0.27549(6) 0.0220(4) Uani 1 1 d . . . . .
C20 C 0.7032(2) 0.01593(17) 0.29064(7) 0.0267(4) Uani 1 1 d . . . . .
H9 H 0.660559 -0.038794 0.273231 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6584(2) 0.02277(17) 0.33057(7) 0.0281(4) Uani 1 1 d . . . . .
H10 H 0.585741 -0.025613 0.339264 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7199(2) 0.09947(16) 0.35679(6) 0.0232(4) Uani 1 1 d . . . . .
C23 C 0.82959(19) 0.17310(15) 0.34407(6) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.8933(2) 0.25276(16) 0.37014(6) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.868417 0.254793 0.397562 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9931(2) 0.32982(15) 0.35684(6) 0.0204(4) Uani 1 1 d . . . . .
C26 C 1.0548(2) 0.41391(17) 0.38289(6) 0.0238(4) Uani 1 1 d . . . . .
C27 C 1.1483(2) 0.48889(18) 0.36833(7) 0.0280(4) Uani 1 1 d . . . . .
H12 H 1.190181 0.543612 0.385872 0.034 Uiso 1 1 calc R U . . .
C28 C 1.1827(2) 0.48531(17) 0.32740(6) 0.0251(4) Uani 1 1 d . . . . .
H13 H 1.247320 0.538818 0.318134 0.030 Uiso 1 1 calc R U . . .
C29 C 1.12725(19) 0.40785(16) 0.30011(6) 0.0210(4) Uani 1 1 d . . . . .
C30 C 1.03089(19) 0.32686(15) 0.31545(6) 0.0188(4) Uani 1 1 d . . . . .
C31 C 1.0854(2) 0.48985(17) 0.44887(6) 0.0246(4) Uani 1 1 d . . . . .
C32 C 1.0286(2) 0.59389(18) 0.45062(6) 0.0268(4) Uani 1 1 d . . . . .
C33 C 1.1041(2) 0.66631(18) 0.47731(7) 0.0294(4) Uani 1 1 d . . . . .
H14 H 1.067787 0.737972 0.478897 0.035 Uiso 1 1 calc R U . . .
C34 C 1.2303(2) 0.63696(19) 0.50156(6) 0.0294(5) Uani 1 1 d . . . . .
C35 C 1.2813(2) 0.5319(2) 0.49920(6) 0.0294(5) Uani 1 1 d . . . . .
H15 H 1.367363 0.510958 0.515868 0.035 Uiso 1 1 calc R U . . .
C36 C 1.2102(2) 0.45576(18) 0.47304(6) 0.0274(4) Uani 1 1 d . . . . .
C37 C 0.8918(3) 0.6274(2) 0.42460(8) 0.0412(6) Uani 1 1 d . . . . .
H16 H 0.805118 0.588944 0.433427 0.062 Uiso 1 1 calc R U . . .
H17 H 0.904193 0.609819 0.396112 0.062 Uiso 1 1 calc R U . . .
H18 H 0.876801 0.705243 0.427288 0.062 Uiso 1 1 calc R U . . .
C38 C 1.2654(3) 0.3417(2) 0.47096(8) 0.0422(6) Uani 1 1 d . . . . .
H19 H 1.305341 0.329530 0.444594 0.063 Uiso 1 1 calc R U . . .
H20 H 1.183017 0.291750 0.474111 0.063 Uiso 1 1 calc R U . . .
H21 H 1.343890 0.329609 0.492813 0.063 Uiso 1 1 calc R U . . .
C39 C 1.3110(3) 0.7189(2) 0.52937(8) 0.0432(6) Uani 1 1 d . . . . .
H22 H 1.241945 0.776559 0.535534 0.065 Uiso 1 1 calc R U . . .
H23 H 1.394099 0.749656 0.515882 0.065 Uiso 1 1 calc R U . . .
H24 H 1.348969 0.683600 0.554690 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5385(2) 0.08095(16) 0.40531(6) 0.0238(4) Uani 1 1 d . . . . .
C41 C 0.5274(2) -0.00562(19) 0.43181(7) 0.0325(5) Uani 1 1 d . . . . .
C42 C 0.3858(3) -0.0300(2) 0.44370(8) 0.0383(5) Uani 1 1 d . . . . .
H25 H 0.375074 -0.088365 0.461864 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2605(3) 0.0284(2) 0.42981(8) 0.0367(5) Uani 1 1 d . . . . .
C44 C 0.2776(2) 0.11425(18) 0.40332(7) 0.0304(5) Uani 1 1 d . . . . .
H26 H 0.192454 0.154668 0.393671 0.036 Uiso 1 1 calc R U . . .
C45 C 0.4162(2) 0.14261(16) 0.39053(6) 0.0254(4) Uani 1 1 d . . . . .
C46 C 0.6622(3) -0.0714(2) 0.44603(10) 0.0482(7) Uani 1 1 d . . . . .
H27 H 0.741232 -0.023409 0.457404 0.072 Uiso 1 1 calc R U . . .
H28 H 0.697099 -0.111218 0.422970 0.072 Uiso 1 1 calc R U . . .
H29 H 0.635859 -0.122464 0.466954 0.072 Uiso 1 1 calc R U . . .
C47 C 0.4316(3) 0.23638(18) 0.36215(7) 0.0330(5) Uani 1 1 d . . . . .
H30 H 0.438225 0.209518 0.334420 0.050 Uiso 1 1 calc R U . . .
H31 H 0.521962 0.276988 0.370773 0.050 Uiso 1 1 calc R U . . .
H32 H 0.344819 0.283647 0.362806 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1067(3) -0.0004(3) 0.44256(11) 0.0563(8) Uani 1 1 d . . . . .
H33 H 0.117028 -0.045196 0.467100 0.084 Uiso 1 1 calc R U . . .
H34 H 0.051468 -0.040348 0.420573 0.084 Uiso 1 1 calc R U . . .
H35 H 0.052700 0.065779 0.448192 0.084 Uiso 1 1 calc R U . . .
O1 O 1.01289(17) 0.41408(13) 0.42227(4) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.68204(15) 0.11220(12) 0.39613(5) 0.0267(3) Uani 1 1 d . . . . .
Cl1 Cl 0.45906(13) 0.20220(11) 0.24158(4) 0.0506(5) Uani 0.626(4) 1 d . . P A 1
Cl2 Cl 0.5767(3) 0.2707(2) 0.16699(6) 0.0584(5) Uani 0.626(4) 1 d . . P A 1
C49 C 0.5713(5) 0.2952(4) 0.21899(15) 0.0419(10) Uani 0.626(4) 1 d . U P A 1
H36 H 0.673477 0.291475 0.232385 0.050 Uiso 0.626(4) 1 calc R U P A 1
H37 H 0.532736 0.368848 0.223008 0.050 Uiso 0.626(4) 1 calc R U P A 1
Cl3 Cl 0.5312(4) 0.2749(3) 0.24753(14) 0.1002(16) Uani 0.374(4) 1 d . . P A 2
Cl4 Cl 0.5992(7) 0.3110(4) 0.1633(2) 0.112(2) Uani 0.374(4) 1 d . . P A 2
C50 C 0.5137(10) 0.2159(7) 0.1966(4) 0.084(4) Uani 0.374(4) 1 d . U P A 2
H38 H 0.565200 0.145440 0.196606 0.101 Uiso 0.374(4) 1 calc R U P A 2
H39 H 0.407647 0.204864 0.187340 0.101 Uiso 0.374(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C17 1.508(3) . ?
B1 C15 1.512(3) . ?
B1 C1 1.515(3) . ?
C1 C2 1.417(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.408(3) . ?
C2 C29 1.490(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.491(3) . ?
C7 C8 1.390(3) . ?
C7 C16 1.448(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.376(4) . ?
C10 C11 1.425(3) . ?
C11 C16 1.423(3) . ?
C11 C12 1.425(3) . ?
C12 C13 1.366(3) . ?
C13 C14 1.429(3) . ?
C14 C15 1.401(3) . ?
C14 C19 1.480(3) . ?
C15 C16 1.428(3) . ?
C17 C30 1.412(3) . ?
C17 C18 1.415(3) . ?
C18 C23 1.430(3) . ?
C18 C19 1.450(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.412(3) . ?
C21 C22 1.372(3) . ?
C22 O2 1.378(2) . ?
C22 C23 1.434(3) . ?
C23 C24 1.402(3) . ?
C24 C25 1.408(3) . ?
C25 C30 1.434(3) . ?
C25 C26 1.435(3) . ?
C26 C27 1.368(3) . ?
C26 O1 1.382(2) . ?
C27 C28 1.411(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.447(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.391(3) . ?
C31 O1 1.410(2) . ?
C32 C33 1.396(3) . ?
C32 C37 1.503(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.386(3) . ?
C34 C39 1.515(3) . ?
C35 C36 1.400(3) . ?
C36 C38 1.503(3) . ?
C40 C41 1.393(3) . ?
C40 C45 1.397(3) . ?
C40 O2 1.408(2) . ?
C41 C42 1.400(3) . ?
C41 C46 1.507(3) . ?
C42 C43 1.388(4) . ?
C43 C44 1.394(3) . ?
C43 C48 1.525(3) . ?
C44 C45 1.397(3) . ?
C45 C47 1.507(3) . ?
Cl1 C49 1.742(5) . ?
Cl2 C49 1.747(5) . ?
Cl3 C50 1.827(13) . ?
Cl4 C50 1.826(14) . ?

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
C17 B1 C15 119.64(18) . . ?
C17 B1 C1 120.06(17) . . ?
C15 B1 C1 120.29(18) . . ?
C2 C1 C6 122.04(18) . . ?
C2 C1 B1 118.78(18) . . ?
C6 C1 B1 119.15(18) . . ?
C3 C2 C1 117.84(18) . . ?
C3 C2 C29 122.63(18) . . ?
C1 C2 C29 119.53(17) . . ?
C4 C3 C2 120.10(19) . . ?
C3 C4 C5 122.1(2) . . ?
C4 C5 C6 119.6(2) . . ?
C5 C6 C1 118.36(18) . . ?
C5 C6 C7 122.09(19) . . ?
C1 C6 C7 119.54(18) . . ?
C8 C7 C16 117.96(18) . . ?
C8 C7 C6 120.52(19) . . ?
C16 C7 C6 121.52(18) . . ?
C7 C8 C9 122.1(2) . . ?
C10 C9 C8 120.2(2) . . ?
C9 C10 C11 120.7(2) . . ?
C16 C11 C12 117.74(19) . . ?
C16 C11 C10 119.0(2) . . ?
C12 C11 C10 123.2(2) . . ?
C13 C12 C11 123.05(19) . . ?
C12 C13 C14 120.3(2) . . ?
C15 C14 C13 117.70(19) . . ?
C15 C14 C19 119.72(17) . . ?
C13 C14 C19 122.58(19) . . ?
C14 C15 C16 122.51(18) . . ?
C14 C15 B1 119.42(18) . . ?
C16 C15 B1 118.05(18) . . ?
C11 C16 C15 118.66(19) . . ?
C11 C16 C7 119.99(19) . . ?
C15 C16 C7 121.34(18) . . ?
C30 C17 C18 122.01(18) . . ?
C30 C17 B1 119.11(17) . . ?
C18 C17 B1 118.82(17) . . ?
C17 C18 C23 118.53(17) . . ?
C17 C18 C19 120.49(18) . . ?
C23 C18 C19 120.94(17) . . ?
C20 C19 C18 116.58(18) . . ?
C20 C19 C14 121.61(18) . . ?
C18 C19 C14 121.78(17) . . ?
C19 C20 C21 123.41(19) . . ?
C22 C21 C20 119.85(18) . . ?
C21 C22 O2 123.67(18) . . ?
C21 C22 C23 120.69(19) . . ?
O2 C22 C23 115.64(17) . . ?
C24 C23 C18 119.65(17) . . ?
C24 C23 C22 121.82(18) . . ?
C18 C23 C22 118.49(17) . . ?
C23 C24 C25 121.85(18) . . ?
C24 C25 C30 119.15(17) . . ?
C24 C25 C26 122.24(18) . . ?
C30 C25 C26 118.57(17) . . ?
C27 C26 O1 123.55(18) . . ?
C27 C26 C25 120.24(18) . . ?
O1 C26 C25 116.21(17) . . ?
C26 C27 C28 120.32(18) . . ?
C29 C28 C27 123.30(18) . . ?
C28 C29 C30 116.79(18) . . ?
C28 C29 C2 121.19(18) . . ?
C30 C29 C2 122.01(17) . . ?
C17 C30 C25 118.74(17) . . ?
C17 C30 C29 120.49(17) . . ?
C25 C30 C29 120.76(17) . . ?
C36 C31 C32 122.79(19) . . ?
C36 C31 O1 117.82(19) . . ?
C32 C31 O1 119.37(18) . . ?
C31 C32 C33 117.43(19) . . ?
C31 C32 C37 121.4(2) . . ?
C33 C32 C37 121.2(2) . . ?
C34 C33 C32 122.1(2) . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 C39 121.3(2) . . ?
C33 C34 C39 120.3(2) . . ?
C34 C35 C36 122.1(2) . . ?
C31 C36 C35 117.2(2) . . ?
C31 C36 C38 121.0(2) . . ?
C35 C36 C38 121.7(2) . . ?
C41 C40 C45 123.07(19) . . ?
C41 C40 O2 117.47(18) . . ?
C45 C40 O2 119.23(18) . . ?
C40 C41 C42 117.1(2) . . ?
C40 C41 C46 121.0(2) . . ?
C42 C41 C46 121.8(2) . . ?
C43 C42 C41 122.2(2) . . ?
C42 C43 C44 118.4(2) . . ?
C42 C43 C48 121.4(2) . . ?
C44 C43 C48 120.1(2) . . ?
C43 C44 C45 122.0(2) . . ?
C44 C45 C40 117.2(2) . . ?
C44 C45 C47 120.8(2) . . ?
C40 C45 C47 121.92(18) . . ?
C26 O1 C31 115.94(15) . . ?
C22 O2 C40 118.30(15) . . ?
Cl1 C49 Cl2 111.6(3) . . ?
Cl4 C50 Cl3 106.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 B1 C1 C2 -0.3(3) . . . . ?
C15 B1 C1 C2 178.61(17) . . . . ?
C17 B1 C1 C6 -178.63(16) . . . . ?
C15 B1 C1 C6 0.3(3) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
B1 C1 C2 C3 -177.49(18) . . . . ?
C6 C1 C2 C29 179.80(16) . . . . ?
B1 C1 C2 C29 1.5(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C29 C2 C3 C4 -179.08(19) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 -179.48(19) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
B1 C1 C6 C5 177.39(17) . . . . ?
C2 C1 C6 C7 178.89(17) . . . . ?
B1 C1 C6 C7 -2.8(3) . . . . ?
C5 C6 C7 C8 3.0(3) . . . . ?
C1 C6 C7 C8 -176.78(17) . . . . ?
C5 C6 C7 C16 -177.37(18) . . . . ?
C1 C6 C7 C16 2.8(3) . . . . ?
C16 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C9 179.07(18) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C9 C10 C11 C16 -1.3(3) . . . . ?
C9 C10 C11 C12 178.2(2) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C12 C13 -179.9(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C19 179.89(19) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C19 C14 C15 C16 -178.45(16) . . . . ?
C13 C14 C15 B1 -177.07(17) . . . . ?
C19 C14 C15 B1 3.2(3) . . . . ?
C17 B1 C15 C14 -0.3(3) . . . . ?
C1 B1 C15 C14 -179.15(17) . . . . ?
C17 B1 C15 C16 -178.69(16) . . . . ?
C1 B1 C15 C16 2.4(3) . . . . ?
C12 C11 C16 C15 1.8(3) . . . . ?
C10 C11 C16 C15 -178.72(18) . . . . ?
C12 C11 C16 C7 -179.64(17) . . . . ?
C10 C11 C16 C7 -0.1(3) . . . . ?
C14 C15 C16 C11 -2.3(3) . . . . ?
B1 C15 C16 C11 176.11(17) . . . . ?
C14 C15 C16 C7 179.14(17) . . . . ?
B1 C15 C16 C7 -2.5(3) . . . . ?
C8 C7 C16 C11 1.0(3) . . . . ?
C6 C7 C16 C11 -178.63(17) . . . . ?
C8 C7 C16 C15 179.57(17) . . . . ?
C6 C7 C16 C15 -0.1(3) . . . . ?
C15 B1 C17 C30 -179.37(16) . . . . ?
C1 B1 C17 C30 -0.5(3) . . . . ?
C15 B1 C17 C18 -2.0(3) . . . . ?
C1 B1 C17 C18 176.89(16) . . . . ?
C30 C17 C18 C23 0.8(3) . . . . ?
B1 C17 C18 C23 -176.45(16) . . . . ?
C30 C17 C18 C19 178.50(17) . . . . ?
B1 C17 C18 C19 1.2(3) . . . . ?
C17 C18 C19 C20 -176.28(17) . . . . ?
C23 C18 C19 C20 1.3(3) . . . . ?
C17 C18 C19 C14 1.8(3) . . . . ?
C23 C18 C19 C14 179.40(17) . . . . ?
C15 C14 C19 C20 173.87(18) . . . . ?
C13 C14 C19 C20 -5.9(3) . . . . ?
C15 C14 C19 C18 -4.1(3) . . . . ?
C13 C14 C19 C18 176.18(18) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C14 C19 C20 C21 -177.50(19) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 O2 179.60(19) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C17 C18 C23 C24 -2.6(3) . . . . ?
C19 C18 C23 C24 179.78(17) . . . . ?
C17 C18 C23 C22 175.19(17) . . . . ?
C19 C18 C23 C22 -2.5(3) . . . . ?
C21 C22 C23 C24 179.46(19) . . . . ?
O2 C22 C23 C24 -0.1(3) . . . . ?
C21 C22 C23 C18 1.8(3) . . . . ?
O2 C22 C23 C18 -177.82(16) . . . . ?
C18 C23 C24 C25 2.2(3) . . . . ?
C22 C23 C24 C25 -175.48(18) . . . . ?
C23 C24 C25 C30 0.0(3) . . . . ?
C23 C24 C25 C26 177.77(18) . . . . ?
C24 C25 C26 C27 -178.20(19) . . . . ?
C30 C25 C26 C27 -0.4(3) . . . . ?
C24 C25 C26 O1 1.1(3) . . . . ?
C30 C25 C26 O1 178.96(17) . . . . ?
O1 C26 C27 C28 -178.18(19) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C27 C28 C29 C2 177.99(19) . . . . ?
C3 C2 C29 C28 -1.9(3) . . . . ?
C1 C2 C29 C28 179.17(18) . . . . ?
C3 C2 C29 C30 176.85(18) . . . . ?
C1 C2 C29 C30 -2.1(3) . . . . ?
C18 C17 C30 C25 1.3(3) . . . . ?
B1 C17 C30 C25 178.58(16) . . . . ?
C18 C17 C30 C29 -177.34(17) . . . . ?
B1 C17 C30 C29 -0.1(3) . . . . ?
C24 C25 C30 C17 -1.7(3) . . . . ?
C26 C25 C30 C17 -179.59(17) . . . . ?
C24 C25 C30 C29 176.92(17) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
C28 C29 C30 C17 -179.88(17) . . . . ?
C2 C29 C30 C17 1.3(3) . . . . ?
C28 C29 C30 C25 1.5(3) . . . . ?
C2 C29 C30 C25 -177.27(16) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
O1 C31 C32 C33 -179.85(18) . . . . ?
C36 C31 C32 C37 -178.9(2) . . . . ?
O1 C31 C32 C37 -0.3(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C37 C32 C33 C34 180.0(2) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C32 C33 C34 C39 178.5(2) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C39 C34 C35 C36 -178.6(2) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
O1 C31 C36 C35 179.77(17) . . . . ?
C32 C31 C36 C38 178.4(2) . . . . ?
O1 C31 C36 C38 -0.3(3) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C34 C35 C36 C38 -179.4(2) . . . . ?
C45 C40 C41 C42 -0.1(3) . . . . ?
O2 C40 C41 C42 174.3(2) . . . . ?
C45 C40 C41 C46 178.4(2) . . . . ?
O2 C40 C41 C46 -7.2(3) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C46 C41 C42 C43 -178.1(3) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C41 C42 C43 C48 179.0(3) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C48 C43 C44 C45 -179.3(2) . . . . ?
C43 C44 C45 C40 0.2(3) . . . . ?
C43 C44 C45 C47 -179.5(2) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
O2 C40 C45 C44 -174.48(18) . . . . ?
C41 C40 C45 C47 179.5(2) . . . . ?
O2 C40 C45 C47 5.2(3) . . . . ?
C27 C26 O1 C31 -6.9(3) . . . . ?
C25 C26 O1 C31 173.74(18) . . . . ?
C36 C31 O1 C26 -94.6(2) . . . . ?
C32 C31 O1 C26 86.8(2) . . . . ?
C21 C22 O2 C40 -27.5(3) . . . . ?
C23 C22 O2 C40 152.10(17) . . . . ?
C41 C40 O2 C22 114.2(2) . . . . ?
C45 C40 O2 C22 -71.2(2) . . . . ?

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_compd_10b
_database_code_depnum_ccdc_archive 'CCDC 2124574'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-01-06 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         'C63 H53 B Cl2 O2 Si2'
_chemical_formula_sum            'C63 H53 B Cl2 O2 Si2'
_chemical_formula_weight         979.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1151(2)
_cell_length_b                   12.6682(2)
_cell_length_c                   21.4094(4)
_cell_angle_alpha                89.252(2)
_cell_angle_beta                 84.010(2)
_cell_angle_gamma                84.665(2)
_cell_volume                     2448.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12702
_cell_measurement_theta_min      2.3710
_cell_measurement_theta_max      29.7440

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33495
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11130
_reflns_number_gt                8106
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0792P)²+1.8860P] 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         11130
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7452(3) 0.9002(2) 0.55184(12) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.8667(3) 0.8439(2) 0.50777(11) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.9275(3) 0.7433(2) 0.52396(11) 0.0271(5) Uani 1 1 d . . . . .
C3 C 1.0435(3) 0.6936(2) 0.48303(12) 0.0363(6) Uani 1 1 d . . . . .
H1 H 1.088503 0.625700 0.493120 0.044 Uiso 1 1 calc R U . . .
C4 C 1.0913(3) 0.7437(3) 0.42839(13) 0.0431(7) Uani 1 1 d . . . . .
H2 H 1.168637 0.708961 0.400792 0.052 Uiso 1 1 calc R U . . .
C5 C 1.0307(3) 0.8428(3) 0.41230(12) 0.0400(7) Uani 1 1 d . . . . .
H3 H 1.066293 0.875047 0.374062 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9172(3) 0.8960(2) 0.45198(11) 0.0311(6) Uani 1 1 d . . . . .
C7 C 0.8488(3) 1.0035(2) 0.43777(11) 0.0305(6) Uani 1 1 d . . . . .
C8 C 0.9013(3) 1.0586(2) 0.38477(12) 0.0385(7) Uani 1 1 d . . . . .
H4 H 0.982735 1.027116 0.357905 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8360(4) 1.1608(3) 0.36981(13) 0.0476(8) Uani 1 1 d . . . . .
H5 H 0.875950 1.197351 0.333863 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7170(4) 1.2070(2) 0.40634(14) 0.0460(8) Uani 1 1 d . . . . .
H6 H 0.670715 1.273504 0.394596 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6620(3) 1.1555(2) 0.46222(12) 0.0320(6) Uani 1 1 d . . . . .
C12 C 0.5443(3) 1.2031(2) 0.50346(12) 0.0340(6) Uani 1 1 d . . . . .
H7 H 0.497473 1.269760 0.492267 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4950(3) 1.15715(19) 0.55886(12) 0.0306(6) Uani 1 1 d . . . . .
H8 H 0.416228 1.192323 0.585563 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5613(3) 1.05721(18) 0.57649(10) 0.0236(5) Uani 1 1 d . . . . .
C15 C 0.6758(3) 1.00765(19) 0.53599(11) 0.0241(5) Uani 1 1 d . . . . .
C16 C 0.7288(3) 1.0556(2) 0.47842(11) 0.0276(5) Uani 1 1 d . . . . .
C17 C 0.6937(2) 0.84866(18) 0.61352(10) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.5818(2) 0.90296(17) 0.65411(10) 0.0188(4) Uani 1 1 d . . . . .
C19 C 0.5123(3) 1.00402(18) 0.63631(10) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.3986(3) 1.04937(17) 0.67734(11) 0.0229(5) Uani 1 1 d . . . . .
H9 H 0.348224 1.114588 0.665791 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3533(3) 1.00391(18) 0.73555(11) 0.0220(5) Uani 1 1 d . . . . .
H10 H 0.274194 1.038789 0.762188 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4220(2) 0.91008(17) 0.75424(10) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.5363(2) 0.85458(17) 0.71298(10) 0.0176(4) Uani 1 1 d . . . . .
C24 C 0.6057(2) 0.75591(17) 0.72811(10) 0.0180(4) Uani 1 1 d . . . . .
H11 H 0.577305 0.724910 0.767653 0.022 Uiso 1 1 calc R U . . .
C25 C 0.7155(2) 0.70116(17) 0.68706(10) 0.0189(4) Uani 1 1 d . . . . .
C26 C 0.7861(2) 0.59992(18) 0.70245(11) 0.0209(5) Uani 1 1 d . . . . .
C27 C 0.8828(3) 0.54612(18) 0.65837(11) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.922924 0.476303 0.667283 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9236(3) 0.59243(19) 0.60027(11) 0.0270(5) Uani 1 1 d . . . . .
H13 H 0.990455 0.552175 0.570698 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8718(3) 0.69328(19) 0.58374(11) 0.0237(5) Uani 1 1 d . . . . .
C30 C 0.7603(2) 0.74824(18) 0.62776(10) 0.0202(4) Uani 1 1 d . . . . .
C31 C 0.8137(3) 0.34054(18) 0.78036(11) 0.0235(5) Uani 1 1 d . . . . .
C32 C 0.8782(3) 0.24755(18) 0.80654(12) 0.0284(5) Uani 1 1 d . . . . .
H14 H 0.947107 0.252669 0.836474 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8433(3) 0.1486(2) 0.78964(14) 0.0357(6) Uani 1 1 d . . . . .
H15 H 0.888946 0.086639 0.807657 0.043 Uiso 1 1 calc R U . . .
C34 C 0.7419(3) 0.1396(2) 0.74642(14) 0.0355(6) Uani 1 1 d . . . . .
H16 H 0.718215 0.071702 0.734581 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6759(3) 0.2295(2) 0.72090(13) 0.0330(6) Uani 1 1 d . . . . .
H17 H 0.605430 0.223713 0.691713 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7113(3) 0.32861(19) 0.73736(12) 0.0270(5) Uani 1 1 d . . . . .
H18 H 0.664944 0.389928 0.718997 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0571(3) 0.49420(18) 0.78171(11) 0.0231(5) Uani 1 1 d . . . . .
C38 C 1.1027(3) 0.59589(19) 0.77187(12) 0.0277(5) Uani 1 1 d . . . . .
H19 H 1.030317 0.655098 0.773523 0.033 Uiso 1 1 calc R U . . .
C39 C 1.2511(3) 0.6122(2) 0.75975(13) 0.0308(6) Uani 1 1 d . . . . .
H20 H 1.279293 0.682008 0.752501 0.037 Uiso 1 1 calc R U . . .
C40 C 1.3576(3) 0.5280(2) 0.75817(14) 0.0361(6) Uani 1 1 d . . . . .
H21 H 1.459535 0.539326 0.750705 0.043 Uiso 1 1 calc R U . . .
C41 C 1.3155(3) 0.4268(2) 0.76750(17) 0.0468(8) Uani 1 1 d . . . . .
H22 H 1.388600 0.368077 0.766025 0.056 Uiso 1 1 calc R U . . .
C42 C 1.1672(3) 0.4106(2) 0.77902(15) 0.0382(7) Uani 1 1 d . . . . .
H23 H 1.139945 0.340324 0.785244 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7969(3) 0.50795(18) 0.88634(11) 0.0240(5) Uani 1 1 d . . . . .
C44 C 0.6352(3) 0.4839(2) 0.90251(13) 0.0359(6) Uani 1 1 d . . . . .
H24 H 0.627808 0.407814 0.897842 0.054 Uiso 1 1 calc R U . . .
H25 H 0.572669 0.523628 0.874065 0.054 Uiso 1 1 calc R U . . .
H26 H 0.602080 0.505011 0.945952 0.054 Uiso 1 1 calc R U . . .
C45 C 0.8102(3) 0.6251(2) 0.89741(13) 0.0368(6) Uani 1 1 d . . . . .
H27 H 0.773690 0.643039 0.941013 0.055 Uiso 1 1 calc R U . . .
H28 H 0.751175 0.667962 0.868985 0.055 Uiso 1 1 calc R U . . .
H29 H 0.914246 0.639568 0.889368 0.055 Uiso 1 1 calc R U . . .
C46 C 0.8949(3) 0.4425(2) 0.92893(12) 0.0356(6) Uani 1 1 d . . . . .
H30 H 0.998286 0.457048 0.918392 0.053 Uiso 1 1 calc R U . . .
H31 H 0.885701 0.366899 0.922885 0.053 Uiso 1 1 calc R U . . .
H32 H 0.863543 0.461381 0.972850 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0783(2) 0.90214(17) 0.85617(11) 0.0209(5) Uani 1 1 d . . . . .
C48 C 0.0460(3) 0.87691(17) 0.79634(11) 0.0229(5) Uani 1 1 d . . . . .
H33 H 0.124358 0.864458 0.763663 0.027 Uiso 1 1 calc R U . . .
C49 C -0.0988(3) 0.86966(17) 0.78365(12) 0.0248(5) Uani 1 1 d . . . . .
H34 H -0.118721 0.852312 0.742521 0.030 Uiso 1 1 calc R U . . .
C50 C -0.2129(3) 0.88739(18) 0.83011(12) 0.0262(5) Uani 1 1 d . . . . .
H35 H -0.311912 0.881817 0.821306 0.031 Uiso 1 1 calc R U . . .
C51 C -0.1844(3) 0.91345(19) 0.88991(12) 0.0274(5) Uani 1 1 d . . . . .
H36 H -0.263721 0.926526 0.922111 0.033 Uiso 1 1 calc R U . . .
C52 C -0.0408(3) 0.92037(19) 0.90263(11) 0.0246(5) Uani 1 1 d . . . . .
H37 H -0.022073 0.937917 0.943897 0.030 Uiso 1 1 calc R U . . .
C53 C 0.3056(3) 1.04804(18) 0.89096(10) 0.0223(5) Uani 1 1 d . . . . .
C54 C 0.1926(3) 1.11918(19) 0.91939(11) 0.0272(5) Uani 1 1 d . . . . .
H38 H 0.098545 1.094752 0.932100 0.033 Uiso 1 1 calc R U . . .
C55 C 0.2134(3) 1.2232(2) 0.92948(12) 0.0330(6) Uani 1 1 d . . . . .
H39 H 0.135193 1.268894 0.950125 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3468(3) 1.2617(2) 0.90987(12) 0.0317(6) Uani 1 1 d . . . . .
H40 H 0.360330 1.334218 0.915755 0.038 Uiso 1 1 calc R U . . .
C57 C 0.4614(3) 1.1935(2) 0.88142(13) 0.0324(6) Uani 1 1 d . . . . .
H41 H 0.554185 1.219136 0.867841 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4409(3) 1.0885(2) 0.87283(12) 0.0283(5) Uani 1 1 d . . . . .
H42 H 0.521073 1.042349 0.854055 0.034 Uiso 1 1 calc R U . . .
C59 C 0.3205(3) 0.81156(19) 0.93761(11) 0.0242(5) Uani 1 1 d . . . . .
C60 C 0.2963(3) 0.6995(2) 0.91775(13) 0.0375(6) Uani 1 1 d . . . . .
H43 H 0.359602 0.680929 0.878888 0.056 Uiso 1 1 calc R U . . .
H44 H 0.192216 0.696667 0.910677 0.056 Uiso 1 1 calc R U . . .
H45 H 0.321491 0.649134 0.950950 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4822(3) 0.8169(3) 0.94790(13) 0.0407(7) Uani 1 1 d . . . . .
H46 H 0.510042 0.764277 0.979554 0.061 Uiso 1 1 calc R U . . .
H47 H 0.496326 0.887921 0.962468 0.061 Uiso 1 1 calc R U . . .
H48 H 0.544555 0.801938 0.908323 0.061 Uiso 1 1 calc R U . . .
C62 C 0.2258(3) 0.8381(2) 0.99970(11) 0.0330(6) Uani 1 1 d . . . . .
H49 H 0.123264 0.823704 0.996008 0.049 Uiso 1 1 calc R U . . .
H50 H 0.228781 0.913171 1.009427 0.049 Uiso 1 1 calc R U . . .
H51 H 0.264746 0.794318 1.033402 0.049 Uiso 1 1 calc R U . . .
O1 O 0.75347(17) 0.56245(12) 0.76182(7) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.38695(17) 0.86446(12) 0.81156(7) 0.0205(3) Uani 1 1 d . . . . .
Si1 Si 0.85714(7) 0.47523(5) 0.80150(3) 0.01983(15) Uani 1 1 d . . . . .
Si2 Si 0.27318(7) 0.90834(5) 0.87362(3) 0.01898(14) Uani 1 1 d . . . . .
C63 C 0.6579(5) 0.4922(4) 0.4110(2) 0.0874(14) Uani 1 1 d . . . . .
H52 H 0.675413 0.436356 0.442815 0.105 Uiso 1 1 calc R U . . .
H53 H 0.704326 0.464126 0.369921 0.105 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46772(13) 0.51475(12) 0.40700(6) 0.0947(4) Uani 1 1 d . . . . .
Cl2 Cl 0.74446(12) 0.59778(9) 0.42873(8) 0.1012(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C15 1.497(4) . ?
B1 C1 1.509(4) . ?
B1 C17 1.515(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.413(3) . ?
C2 C3 1.407(3) . ?
C2 C29 1.483(3) . ?
C3 C4 1.374(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H3 0.9500 . ?
C6 C7 1.485(4) . ?
C7 C8 1.390(4) . ?
C7 C16 1.439(4) . ?
C8 C9 1.422(4) . ?
C8 H4 0.9500 . ?
C9 C10 1.358(5) . ?
C9 H5 0.9500 . ?
C10 C11 1.423(4) . ?
C10 H6 0.9500 . ?
C11 C16 1.407(4) . ?
C11 C12 1.410(4) . ?
C12 C13 1.366(4) . ?
C12 H7 0.9500 . ?
C13 C14 1.415(3) . ?
C13 H8 0.9500 . ?
C14 C15 1.393(3) . ?
C14 C19 1.486(3) . ?
C15 C16 1.426(3) . ?
C17 C30 1.402(3) . ?
C17 C18 1.403(3) . ?
C18 C23 1.433(3) . ?
C18 C19 1.440(3) . ?
C19 C20 1.374(3) . ?
C20 C21 1.405(3) . ?
C20 H9 0.9500 . ?
C21 C22 1.366(3) . ?
C21 H10 0.9500 . ?
C22 O2 1.370(3) . ?
C22 C23 1.431(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.399(3) . ?
C24 H11 0.9500 . ?
C25 C26 1.431(3) . ?
C25 C30 1.432(3) . ?
C26 O1 1.364(3) . ?
C26 C27 1.365(3) . ?
C27 C28 1.398(3) . ?
C27 H12 0.9500 . ?
C28 C29 1.375(3) . ?
C28 H13 0.9500 . ?
C29 C30 1.447(3) . ?
C31 C36 1.397(3) . ?
C31 C32 1.403(3) . ?
C31 Si1 1.859(2) . ?
C32 C33 1.383(3) . ?
C32 H14 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H15 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H16 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H17 0.9500 . ?
C36 H18 0.9500 . ?
C37 C42 1.387(3) . ?
C37 C38 1.397(3) . ?
C37 Si1 1.865(2) . ?
C38 C39 1.385(3) . ?
C38 H19 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H20 0.9500 . ?
C40 C41 1.378(4) . ?
C40 H21 0.9500 . ?
C41 C42 1.383(4) . ?
C41 H22 0.9500 . ?
C42 H23 0.9500 . ?
C43 C45 1.523(3) . ?
C43 C46 1.526(3) . ?
C43 C44 1.536(3) . ?
C43 Si1 1.882(2) . ?
C44 H24 0.9800 . ?
C44 H25 0.9800 . ?
C44 H26 0.9800 . ?
C45 H27 0.9800 . ?
C45 H28 0.9800 . ?
C45 H29 0.9800 . ?
C46 H30 0.9800 . ?
C46 H31 0.9800 . ?
C46 H32 0.9800 . ?
C47 C48 1.392(3) . ?
C47 C52 1.398(3) . ?
C47 Si2 1.861(2) . ?
C48 C49 1.386(3) . ?
C48 H33 0.9500 . ?
C49 C50 1.367(3) . ?
C49 H34 0.9500 . ?
C50 C51 1.383(3) . ?
C50 H35 0.9500 . ?
C51 C52 1.375(3) . ?
C51 H36 0.9500 . ?
C52 H37 0.9500 . ?
C53 C58 1.395(3) . ?
C53 C54 1.398(3) . ?
C53 Si2 1.869(2) . ?
C54 C55 1.372(4) . ?
C54 H38 0.9500 . ?
C55 C56 1.376(4) . ?
C55 H39 0.9500 . ?
C56 C57 1.386(4) . ?
C56 H40 0.9500 . ?
C57 C58 1.377(4) . ?
C57 H41 0.9500 . ?
C58 H42 0.9500 . ?
C59 C61 1.521(4) . ?
C59 C60 1.529(4) . ?
C59 C62 1.531(3) . ?
C59 Si2 1.883(2) . ?
C60 H43 0.9800 . ?
C60 H44 0.9800 . ?
C60 H45 0.9800 . ?
C61 H46 0.9800 . ?
C61 H47 0.9800 . ?
C61 H48 0.9800 . ?
C62 H49 0.9800 . ?
C62 H50 0.9800 . ?
C62 H51 0.9800 . ?
O1 Si1 1.6687(16) . ?
O2 Si2 1.6656(16) . ?
C63 Cl2 1.682(5) . ?
C63 Cl1 1.741(5) . ?
C63 H52 0.9900 . ?
C63 H53 0.9900 . ?

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
C15 B1 C1 120.9(2) . . ?
C15 B1 C17 119.1(2) . . ?
C1 B1 C17 120.0(2) . . ?
C2 C1 C6 122.2(2) . . ?
C2 C1 B1 119.1(2) . . ?
C6 C1 B1 118.7(2) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 C29 119.8(2) . . ?
C3 C2 C29 122.1(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H1 120.2 . . ?
C2 C3 H1 120.2 . . ?
C3 C4 C5 122.2(3) . . ?
C3 C4 H2 118.9 . . ?
C5 C4 H2 118.9 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H3 119.9 . . ?
C6 C5 H3 119.9 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 122.8(2) . . ?
C1 C6 C7 119.5(2) . . ?
C8 C7 C16 117.4(3) . . ?
C8 C7 C6 120.6(2) . . ?
C16 C7 C6 121.9(2) . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H4 119.2 . . ?
C9 C8 H4 119.2 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H5 119.6 . . ?
C8 C9 H5 119.6 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H6 120.1 . . ?
C11 C10 H6 120.1 . . ?
C16 C11 C12 118.4(2) . . ?
C16 C11 C10 119.7(3) . . ?
C12 C11 C10 121.9(3) . . ?
C13 C12 C11 122.7(2) . . ?
C13 C12 H7 118.7 . . ?
C11 C12 H7 118.7 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H8 120.0 . . ?
C14 C13 H8 120.0 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 C19 119.4(2) . . ?
C13 C14 C19 122.2(2) . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 B1 120.1(2) . . ?
C16 C15 B1 118.1(2) . . ?
C11 C16 C15 118.7(2) . . ?
C11 C16 C7 120.5(2) . . ?
C15 C16 C7 120.8(2) . . ?
C30 C17 C18 122.6(2) . . ?
C30 C17 B1 118.4(2) . . ?
C18 C17 B1 119.0(2) . . ?
C17 C18 C23 118.5(2) . . ?
C17 C18 C19 120.6(2) . . ?
C23 C18 C19 120.8(2) . . ?
C20 C19 C18 116.9(2) . . ?
C20 C19 C14 121.4(2) . . ?
C18 C19 C14 121.7(2) . . ?
C19 C20 C21 123.1(2) . . ?
C19 C20 H9 118.4 . . ?
C21 C20 H9 118.4 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H10 119.7 . . ?
C20 C21 H10 119.7 . . ?
C21 C22 O2 123.22(19) . . ?
C21 C22 C23 119.9(2) . . ?
O2 C22 C23 116.91(18) . . ?
C24 C23 C22 122.60(19) . . ?
C24 C23 C18 118.98(19) . . ?
C22 C23 C18 118.42(19) . . ?
C23 C24 C25 122.3(2) . . ?
C23 C24 H11 118.8 . . ?
C25 C24 H11 118.8 . . ?
C24 C25 C26 122.3(2) . . ?
C24 C25 C30 119.1(2) . . ?
C26 C25 C30 118.6(2) . . ?
O1 C26 C27 123.1(2) . . ?
O1 C26 C25 117.29(19) . . ?
C27 C26 C25 119.6(2) . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H12 119.6 . . ?
C28 C27 H12 119.6 . . ?
C29 C28 C27 123.3(2) . . ?
C29 C28 H13 118.3 . . ?
C27 C28 H13 118.3 . . ?
C28 C29 C30 116.5(2) . . ?
C28 C29 C2 121.8(2) . . ?
C30 C29 C2 121.7(2) . . ?
C17 C30 C25 118.5(2) . . ?
C17 C30 C29 120.9(2) . . ?
C25 C30 C29 120.6(2) . . ?
C36 C31 C32 117.0(2) . . ?
C36 C31 Si1 120.07(17) . . ?
C32 C31 Si1 122.92(18) . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H14 119.3 . . ?
C31 C32 H14 119.3 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H15 119.9 . . ?
C34 C33 H15 119.9 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H16 120.2 . . ?
C33 C34 H16 120.2 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H17 119.8 . . ?
C36 C35 H17 119.8 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H18 119.2 . . ?
C31 C36 H18 119.2 . . ?
C42 C37 C38 117.0(2) . . ?
C42 C37 Si1 122.56(19) . . ?
C38 C37 Si1 120.38(17) . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H19 119.3 . . ?
C37 C38 H19 119.3 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H20 119.9 . . ?
C38 C39 H20 119.9 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H21 120.3 . . ?
C41 C40 H21 120.3 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H22 119.9 . . ?
C42 C41 H22 119.9 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H23 119.1 . . ?
C37 C42 H23 119.1 . . ?
C45 C43 C46 108.7(2) . . ?
C45 C43 C44 109.5(2) . . ?
C46 C43 C44 109.3(2) . . ?
C45 C43 Si1 109.43(17) . . ?
C46 C43 Si1 110.40(17) . . ?
C44 C43 Si1 109.52(17) . . ?
C43 C44 H24 109.5 . . ?
C43 C44 H25 109.5 . . ?
H24 C44 H25 109.5 . . ?
C43 C44 H26 109.5 . . ?
H24 C44 H26 109.5 . . ?
H25 C44 H26 109.5 . . ?
C43 C45 H27 109.5 . . ?
C43 C45 H28 109.5 . . ?
H27 C45 H28 109.5 . . ?
C43 C45 H29 109.5 . . ?
H27 C45 H29 109.5 . . ?
H28 C45 H29 109.5 . . ?
C43 C46 H30 109.5 . . ?
C43 C46 H31 109.5 . . ?
H30 C46 H31 109.5 . . ?
C43 C46 H32 109.5 . . ?
H30 C46 H32 109.5 . . ?
H31 C46 H32 109.5 . . ?
C48 C47 C52 117.4(2) . . ?
C48 C47 Si2 121.00(17) . . ?
C52 C47 Si2 121.60(17) . . ?
C49 C48 C47 121.1(2) . . ?
C49 C48 H33 119.5 . . ?
C47 C48 H33 119.5 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H34 119.9 . . ?
C48 C49 H34 119.9 . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H35 120.0 . . ?
C51 C50 H35 120.0 . . ?
C52 C51 C50 119.8(2) . . ?
C52 C51 H36 120.1 . . ?
C50 C51 H36 120.1 . . ?
C51 C52 C47 121.5(2) . . ?
C51 C52 H37 119.3 . . ?
C47 C52 H37 119.3 . . ?
C58 C53 C54 116.5(2) . . ?
C58 C53 Si2 121.77(18) . . ?
C54 C53 Si2 121.60(18) . . ?
C55 C54 C53 122.0(2) . . ?
C55 C54 H38 119.0 . . ?
C53 C54 H38 119.0 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H39 119.8 . . ?
C56 C55 H39 119.8 . . ?
C55 C56 C57 119.3(2) . . ?
C55 C56 H40 120.4 . . ?
C57 C56 H40 120.4 . . ?
C58 C57 C56 120.1(2) . . ?
C58 C57 H41 120.0 . . ?
C56 C57 H41 120.0 . . ?
C57 C58 C53 121.8(2) . . ?
C57 C58 H42 119.1 . . ?
C53 C58 H42 119.1 . . ?
C61 C59 C60 109.8(2) . . ?
C61 C59 C62 108.3(2) . . ?
C60 C59 C62 109.0(2) . . ?
C61 C59 Si2 108.48(17) . . ?
C60 C59 Si2 109.50(17) . . ?
C62 C59 Si2 111.79(16) . . ?
C59 C60 H43 109.5 . . ?
C59 C60 H44 109.5 . . ?
H43 C60 H44 109.5 . . ?
C59 C60 H45 109.5 . . ?
H43 C60 H45 109.5 . . ?
H44 C60 H45 109.5 . . ?
C59 C61 H46 109.5 . . ?
C59 C61 H47 109.5 . . ?
H46 C61 H47 109.5 . . ?
C59 C61 H48 109.5 . . ?
H46 C61 H48 109.5 . . ?
H47 C61 H48 109.5 . . ?
C59 C62 H49 109.5 . . ?
C59 C62 H50 109.5 . . ?
H49 C62 H50 109.5 . . ?
C59 C62 H51 109.5 . . ?
H49 C62 H51 109.5 . . ?
H50 C62 H51 109.5 . . ?
C26 O1 Si1 127.55(14) . . ?
C22 O2 Si2 131.15(14) . . ?
O1 Si1 C31 107.36(10) . . ?
O1 Si1 C37 109.91(9) . . ?
C31 Si1 C37 111.99(10) . . ?
O1 Si1 C43 104.16(9) . . ?
C31 Si1 C43 112.38(11) . . ?
C37 Si1 C43 110.68(11) . . ?
O2 Si2 C47 108.96(9) . . ?
O2 Si2 C53 109.70(10) . . ?
C47 Si2 C53 109.92(10) . . ?
O2 Si2 C59 103.50(9) . . ?
C47 Si2 C59 110.86(11) . . ?
C53 Si2 C59 113.65(11) . . ?
Cl2 C63 Cl1 116.1(3) . . ?
Cl2 C63 H52 108.3 . . ?
Cl1 C63 H52 108.3 . . ?
Cl2 C63 H53 108.3 . . ?
Cl1 C63 H53 108.3 . . ?
H52 C63 H53 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 B1 C1 C2 -179.3(2) . . . . ?
C17 B1 C1 C2 1.6(3) . . . . ?
C15 B1 C1 C6 2.0(4) . . . . ?
C17 B1 C1 C6 -177.1(2) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
B1 C1 C2 C3 -178.2(2) . . . . ?
C6 C1 C2 C29 178.9(2) . . . . ?
B1 C1 C2 C29 0.2(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C29 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
B1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C7 -179.5(2) . . . . ?
B1 C1 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 -3.3(4) . . . . ?
C1 C6 C7 C8 176.8(2) . . . . ?
C5 C6 C7 C16 178.1(2) . . . . ?
C1 C6 C7 C16 -1.8(4) . . . . ?
C16 C7 C8 C9 -2.2(4) . . . . ?
C6 C7 C8 C9 179.1(2) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C8 C9 C10 C11 3.6(4) . . . . ?
C9 C10 C11 C16 -1.7(4) . . . . ?
C9 C10 C11 C12 176.3(3) . . . . ?
C16 C11 C12 C13 1.4(4) . . . . ?
C10 C11 C12 C13 -176.6(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C12 C13 C14 C19 179.8(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C19 C14 C15 C16 -179.1(2) . . . . ?
C13 C14 C15 B1 -177.9(2) . . . . ?
C19 C14 C15 B1 2.0(3) . . . . ?
C1 B1 C15 C14 178.4(2) . . . . ?
C17 B1 C15 C14 -2.6(3) . . . . ?
C1 B1 C15 C16 -0.6(3) . . . . ?
C17 B1 C15 C16 178.5(2) . . . . ?
C12 C11 C16 C15 -0.7(4) . . . . ?
C10 C11 C16 C15 177.3(2) . . . . ?
C12 C11 C16 C7 179.7(2) . . . . ?
C10 C11 C16 C7 -2.3(4) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
B1 C15 C16 C11 178.4(2) . . . . ?
C14 C15 C16 C7 179.1(2) . . . . ?
B1 C15 C16 C7 -2.0(3) . . . . ?
C8 C7 C16 C11 4.2(4) . . . . ?
C6 C7 C16 C11 -177.2(2) . . . . ?
C8 C7 C16 C15 -175.4(2) . . . . ?
C6 C7 C16 C15 3.2(4) . . . . ?
C15 B1 C17 C30 -179.7(2) . . . . ?
C1 B1 C17 C30 -0.7(3) . . . . ?
C15 B1 C17 C18 0.2(3) . . . . ?
C1 B1 C17 C18 179.2(2) . . . . ?
C30 C17 C18 C23 1.3(3) . . . . ?
B1 C17 C18 C23 -178.6(2) . . . . ?
C30 C17 C18 C19 -177.4(2) . . . . ?
B1 C17 C18 C19 2.8(3) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
C23 C18 C19 C20 -1.9(3) . . . . ?
C17 C18 C19 C14 -3.5(3) . . . . ?
C23 C18 C19 C14 177.9(2) . . . . ?
C15 C14 C19 C20 -179.2(2) . . . . ?
C13 C14 C19 C20 0.6(4) . . . . ?
C15 C14 C19 C18 1.0(3) . . . . ?
C13 C14 C19 C18 -179.2(2) . . . . ?
C18 C19 C20 C21 2.6(3) . . . . ?
C14 C19 C20 C21 -177.1(2) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 O2 177.0(2) . . . . ?
C20 C21 C22 C23 -3.1(3) . . . . ?
C21 C22 C23 C24 -176.8(2) . . . . ?
O2 C22 C23 C24 3.0(3) . . . . ?
C21 C22 C23 C18 3.7(3) . . . . ?
O2 C22 C23 C18 -176.42(18) . . . . ?
C17 C18 C23 C24 0.7(3) . . . . ?
C19 C18 C23 C24 179.3(2) . . . . ?
C17 C18 C23 C22 -179.88(19) . . . . ?
C19 C18 C23 C22 -1.2(3) . . . . ?
C22 C23 C24 C25 178.8(2) . . . . ?
C18 C23 C24 C25 -1.8(3) . . . . ?
C23 C24 C25 C26 -179.7(2) . . . . ?
C23 C24 C25 C30 0.9(3) . . . . ?
C24 C25 C26 O1 -6.5(3) . . . . ?
C30 C25 C26 O1 172.82(19) . . . . ?
C24 C25 C26 C27 174.2(2) . . . . ?
C30 C25 C26 C27 -6.5(3) . . . . ?
O1 C26 C27 C28 -173.7(2) . . . . ?
C25 C26 C27 C28 5.6(3) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C30 -5.4(3) . . . . ?
C27 C28 C29 C2 174.5(2) . . . . ?
C1 C2 C29 C28 177.0(2) . . . . ?
C3 C2 C29 C28 -4.6(4) . . . . ?
C1 C2 C29 C30 -3.1(3) . . . . ?
C3 C2 C29 C30 175.3(2) . . . . ?
C18 C17 C30 C25 -2.2(3) . . . . ?
B1 C17 C30 C25 177.7(2) . . . . ?
C18 C17 C30 C29 177.9(2) . . . . ?
B1 C17 C30 C29 -2.2(3) . . . . ?
C24 C25 C30 C17 1.0(3) . . . . ?
C26 C25 C30 C17 -178.34(19) . . . . ?
C24 C25 C30 C29 -179.1(2) . . . . ?
C26 C25 C30 C29 1.6(3) . . . . ?
C28 C29 C30 C17 -175.9(2) . . . . ?
C2 C29 C30 C17 4.1(3) . . . . ?
C28 C29 C30 C25 4.2(3) . . . . ?
C2 C29 C30 C25 -175.8(2) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
Si1 C31 C32 C33 -179.9(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C32 C31 C36 C35 -0.5(4) . . . . ?
Si1 C31 C36 C35 -179.6(2) . . . . ?
C42 C37 C38 C39 0.2(4) . . . . ?
Si1 C37 C38 C39 177.2(2) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C41 1.3(4) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C38 C37 C42 C41 0.4(4) . . . . ?
Si1 C37 C42 C41 -176.5(3) . . . . ?
C52 C47 C48 C49 -0.4(3) . . . . ?
Si2 C47 C48 C49 178.37(17) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C48 C49 C50 C51 0.5(4) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C50 C51 C52 C47 0.4(4) . . . . ?
C48 C47 C52 C51 0.2(3) . . . . ?
Si2 C47 C52 C51 -178.56(19) . . . . ?
C58 C53 C54 C55 -0.5(4) . . . . ?
Si2 C53 C54 C55 -176.8(2) . . . . ?
C53 C54 C55 C56 2.0(4) . . . . ?
C54 C55 C56 C57 -1.8(4) . . . . ?
C55 C56 C57 C58 0.2(4) . . . . ?
C56 C57 C58 C53 1.3(4) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
Si2 C53 C58 C57 175.11(19) . . . . ?
C27 C26 O1 Si1 23.8(3) . . . . ?
C25 C26 O1 Si1 -155.42(16) . . . . ?
C21 C22 O2 Si2 -6.1(3) . . . . ?
C23 C22 O2 Si2 174.08(15) . . . . ?
C26 O1 Si1 C31 -86.78(19) . . . . ?
C26 O1 Si1 C37 35.3(2) . . . . ?
C26 O1 Si1 C43 153.86(18) . . . . ?
C36 C31 Si1 O1 0.8(2) . . . . ?
C32 C31 Si1 O1 -178.2(2) . . . . ?
C36 C31 Si1 C37 -119.9(2) . . . . ?
C32 C31 Si1 C37 61.1(2) . . . . ?
C36 C31 Si1 C43 114.8(2) . . . . ?
C32 C31 Si1 C43 -64.2(2) . . . . ?
C42 C37 Si1 O1 -146.1(2) . . . . ?
C38 C37 Si1 O1 37.1(2) . . . . ?
C42 C37 Si1 C31 -26.8(3) . . . . ?
C38 C37 Si1 C31 156.35(19) . . . . ?
C42 C37 Si1 C43 99.4(2) . . . . ?
C38 C37 Si1 C43 -77.4(2) . . . . ?
C45 C43 Si1 O1 -54.02(19) . . . . ?
C46 C43 Si1 O1 -173.59(17) . . . . ?
C44 C43 Si1 O1 66.01(18) . . . . ?
C45 C43 Si1 C31 -169.91(17) . . . . ?
C46 C43 Si1 C31 70.5(2) . . . . ?
C44 C43 Si1 C31 -49.9(2) . . . . ?
C45 C43 Si1 C37 64.1(2) . . . . ?
C46 C43 Si1 C37 -55.5(2) . . . . ?
C44 C43 Si1 C37 -175.92(16) . . . . ?
C22 O2 Si2 C47 73.8(2) . . . . ?
C22 O2 Si2 C53 -46.6(2) . . . . ?
C22 O2 Si2 C59 -168.21(19) . . . . ?
C48 C47 Si2 O2 -7.5(2) . . . . ?
C52 C47 Si2 O2 171.18(18) . . . . ?
C48 C47 Si2 C53 112.75(19) . . . . ?
C52 C47 Si2 C53 -68.6(2) . . . . ?
C48 C47 Si2 C59 -120.76(19) . . . . ?
C52 C47 Si2 C59 57.9(2) . . . . ?
C58 C53 Si2 O2 -24.8(2) . . . . ?
C54 C53 Si2 O2 151.30(18) . . . . ?
C58 C53 Si2 C47 -144.58(19) . . . . ?
C54 C53 Si2 C47 31.5(2) . . . . ?
C58 C53 Si2 C59 90.5(2) . . . . ?
C54 C53 Si2 C59 -93.4(2) . . . . ?
C61 C59 Si2 O2 61.00(19) . . . . ?
C60 C59 Si2 O2 -58.77(19) . . . . ?
C62 C59 Si2 O2 -179.71(17) . . . . ?
C61 C59 Si2 C47 177.68(17) . . . . ?
C60 C59 Si2 C47 57.9(2) . . . . ?
C62 C59 Si2 C47 -63.0(2) . . . . ?
C61 C59 Si2 C53 -57.9(2) . . . . ?
C60 C59 Si2 C53 -177.68(17) . . . . ?
C62 C59 Si2 C53 61.4(2) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_compd_12
_database_code_depnum_ccdc_archive 'CCDC 2124575'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-01-06 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         'C54 H37 B O2'
_chemical_formula_sum            'C54 H37 B O2'
_chemical_formula_weight         728.64

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5697(8)
_cell_length_b                   12.0685(4)
_cell_length_c                   16.8103(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.339(4)
_cell_angle_gamma                90
_cell_volume                     3751.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7412
_cell_measurement_theta_min      2.0310
_cell_measurement_theta_max      29.4350

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49313
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8609
_reflns_number_gt                4515
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0573P)²+1.6290P] 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         8609
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
B1 B 0.53124(15) 0.5224(2) 0.63145(15) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.47938(12) 0.43113(18) 0.65112(13) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.50564(12) 0.34720(18) 0.70542(13) 0.0252(5) Uani 1 1 d . . . . .
C3 C 0.45889(13) 0.25904(19) 0.71876(14) 0.0297(6) Uani 1 1 d . . . . .
H1 H 0.475040 0.200402 0.753680 0.036 Uiso 1 1 calc R U . . .
C4 C 0.38877(13) 0.2574(2) 0.68086(14) 0.0307(6) Uani 1 1 d . . . . .
H2 H 0.357864 0.197184 0.690776 0.037 Uiso 1 1 calc R U . . .
C5 C 0.36275(13) 0.34082(19) 0.62914(14) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.314615 0.337384 0.604585 0.034 Uiso 1 1 calc R U . . .
C6 C 0.40737(12) 0.43015(19) 0.61309(13) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.38378(12) 0.52243(19) 0.55717(13) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.31436(13) 0.53120(19) 0.51751(14) 0.0286(6) Uani 1 1 d . . . . .
H4 H 0.279817 0.476073 0.527513 0.034 Uiso 1 1 calc R U . . .
C9 C 0.29232(13) 0.6181(2) 0.46286(14) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.244761 0.618958 0.436590 0.035 Uiso 1 1 calc R U . . .
C10 C 0.34096(13) 0.70085(19) 0.44864(14) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.34155(13) 0.80304(19) 0.39852(14) 0.0275(6) Uani 1 1 d . . . . .
C12 C 0.28989(14) 0.8497(2) 0.34387(14) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.243822 0.815968 0.332944 0.042 Uiso 1 1 calc R U . . .
C13 C 0.30680(14) 0.9473(2) 0.30516(15) 0.0372(6) Uani 1 1 d . . . . .
H7 H 0.271512 0.980615 0.268120 0.045 Uiso 1 1 calc R U . . .
C14 C 0.37403(14) 0.9965(2) 0.31976(15) 0.0355(6) Uani 1 1 d . . . . .
H8 H 0.384072 1.062988 0.292594 0.043 Uiso 1 1 calc R U . . .
C15 C 0.42714(14) 0.95041(19) 0.37348(14) 0.0313(6) Uani 1 1 d . . . . .
H9 H 0.473235 0.984520 0.383069 0.038 Uiso 1 1 calc R U . . .
C16 C 0.41126(13) 0.85254(19) 0.41321(14) 0.0290(6) Uani 1 1 d . . . . .
C17 C 0.45595(13) 0.78363(19) 0.47074(13) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.41019(12) 0.69349(19) 0.48915(13) 0.0251(5) Uani 1 1 d . . . . .
C19 C 0.43364(13) 0.60894(18) 0.54150(13) 0.0252(5) Uani 1 1 d . . . . .
C20 C 0.50671(12) 0.61387(18) 0.57506(13) 0.0242(5) Uani 1 1 d . . . . .
C21 C 0.55323(13) 0.70038(18) 0.55685(13) 0.0251(5) Uani 1 1 d . . . . .
C22 C 0.52611(13) 0.78770(19) 0.50381(14) 0.0279(6) Uani 1 1 d . . . . .
H10 H 0.556608 0.847486 0.491897 0.033 Uiso 1 1 calc R U . . .
C23 C 0.60836(12) 0.52294(18) 0.66817(13) 0.0242(5) Uani 1 1 d . . . . .
C24 C 0.65533(12) 0.60694(18) 0.64584(13) 0.0237(5) Uani 1 1 d . . . . .
C25 C 0.62949(12) 0.69571(18) 0.59177(13) 0.0249(5) Uani 1 1 d . . . . .
C26 C 0.67966(13) 0.7739(2) 0.57372(15) 0.0320(6) Uani 1 1 d . . . . .
H11 H 0.663816 0.833898 0.539892 0.038 Uiso 1 1 calc R U . . .
C27 C 0.75308(13) 0.7693(2) 0.60291(16) 0.0350(6) Uani 1 1 d . . . . .
H12 H 0.785484 0.824939 0.588071 0.042 Uiso 1 1 calc R U . . .
C28 C 0.77805(13) 0.6852(2) 0.65253(15) 0.0300(6) Uani 1 1 d . . . . .
C29 C 0.72960(13) 0.60244(18) 0.67712(13) 0.0258(5) Uani 1 1 d . . . . .
C30 C 0.75229(13) 0.51958(19) 0.73254(14) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.801463 0.518068 0.753952 0.034 Uiso 1 1 calc R U . . .
C31 C 0.70492(12) 0.43928(18) 0.75722(14) 0.0253(5) Uani 1 1 d . . . . .
C32 C 0.72727(13) 0.3586(2) 0.81656(14) 0.0295(6) Uani 1 1 d . . . . .
C33 C 0.67931(13) 0.2828(2) 0.84008(15) 0.0318(6) Uani 1 1 d . . . . .
H14 H 0.693969 0.231447 0.881286 0.038 Uiso 1 1 calc R U . . .
C34 C 0.60760(13) 0.2803(2) 0.80321(14) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.575722 0.225088 0.819813 0.036 Uiso 1 1 calc R U . . .
C35 C 0.58151(12) 0.35356(19) 0.74452(13) 0.0257(5) Uani 1 1 d . . . . .
C36 C 0.63149(12) 0.43833(19) 0.72296(13) 0.0250(5) Uani 1 1 d . . . . .
C37 C 0.82550(13) 0.3123(2) 0.91600(15) 0.0295(6) Uani 1 1 d . . . . .
C38 C 0.85624(13) 0.2083(2) 0.91075(15) 0.0338(6) Uani 1 1 d . . . . .
C39 C 0.88779(14) 0.1604(2) 0.98041(17) 0.0417(7) Uani 1 1 d . . . . .
H16 H 0.907543 0.087970 0.978164 0.050 Uiso 1 1 calc R U . . .
C40 C 0.89138(15) 0.2145(3) 1.05270(18) 0.0493(8) Uani 1 1 d . . . . .
C41 C 0.86224(15) 0.3197(3) 1.05487(17) 0.0482(8) Uani 1 1 d . . . . .
H17 H 0.865848 0.358798 1.104130 0.058 Uiso 1 1 calc R U . . .
C42 C 0.82770(14) 0.3703(2) 0.98719(17) 0.0382(7) Uani 1 1 d . . . . .
C43 C 0.85728(19) 0.1517(3) 0.83102(18) 0.0624(9) Uani 1 1 d . . . . .
H18 H 0.809025 0.155559 0.802094 0.094 Uiso 1 1 calc R U . . .
H19 H 0.871261 0.073983 0.839272 0.094 Uiso 1 1 calc R U . . .
H20 H 0.892229 0.188831 0.799801 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7936(2) 0.4841(3) 0.9908(2) 0.0690(10) Uani 1 1 d . . . . .
H21 H 0.801060 0.525225 0.941955 0.103 Uiso 1 1 calc R U . . .
H22 H 0.815990 0.524409 1.037260 0.103 Uiso 1 1 calc R U . . .
H23 H 0.741609 0.476166 0.995400 0.103 Uiso 1 1 calc R U . . .
C45 C 0.92502(19) 0.1607(4) 1.1284(2) 0.0844(13) Uani 1 1 d . . . . .
H24 H 0.887218 0.124631 1.156113 0.127 Uiso 1 1 calc R U . . .
H25 H 0.949194 0.217193 1.163158 0.127 Uiso 1 1 calc R U . . .
H26 H 0.960468 0.105191 1.114884 0.127 Uiso 1 1 calc R U . . .
C46 C 0.89577(13) 0.7623(2) 0.67032(16) 0.0312(6) Uani 1 1 d . . . . .
C47 C 0.90372(13) 0.8416(2) 0.72991(15) 0.0333(6) Uani 1 1 d . . . . .
C48 C 0.95104(14) 0.9291(2) 0.71928(16) 0.0369(6) Uani 1 1 d . . . . .
H27 H 0.957218 0.985010 0.759114 0.044 Uiso 1 1 calc R U . . .
C49 C 0.98947(13) 0.9372(2) 0.65226(16) 0.0348(6) Uani 1 1 d . . . . .
C50 C 0.97944(13) 0.8555(2) 0.59480(16) 0.0360(6) Uani 1 1 d . . . . .
H28 H 1.005323 0.860108 0.548750 0.043 Uiso 1 1 calc R U . . .
C51 C 0.93269(14) 0.7665(2) 0.60201(16) 0.0358(6) Uani 1 1 d . . . . .
C52 C 0.86256(16) 0.8316(2) 0.80304(16) 0.0491(8) Uani 1 1 d . . . . .
H29 H 0.811032 0.845039 0.788053 0.074 Uiso 1 1 calc R U . . .
H30 H 0.880898 0.886371 0.842958 0.074 Uiso 1 1 calc R U . . .
H31 H 0.869060 0.756972 0.825515 0.074 Uiso 1 1 calc R U . . .
C53 C 0.92124(17) 0.6780(3) 0.53867(18) 0.0553(8) Uani 1 1 d . . . . .
H32 H 0.951220 0.694214 0.495109 0.083 Uiso 1 1 calc R U . . .
H33 H 0.870188 0.676612 0.517766 0.083 Uiso 1 1 calc R U . . .
H34 H 0.934860 0.605727 0.562010 0.083 Uiso 1 1 calc R U . . .
C54 C 1.03986(15) 1.0335(2) 0.64305(18) 0.0474(8) Uani 1 1 d . . . . .
H35 H 1.086239 1.005837 0.627757 0.071 Uiso 1 1 calc R U . . .
H36 H 1.047698 1.073487 0.693848 0.071 Uiso 1 1 calc R U . . .
H37 H 1.018362 1.083645 0.601565 0.071 Uiso 1 1 calc R U . . .
O1 O 0.79949(9) 0.36671(14) 0.84518(10) 0.0380(5) Uani 1 1 d . . . . .
O2 O 0.84969(9) 0.67217(13) 0.68126(10) 0.0362(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C20 1.498(3) . ?
B1 C23 1.506(4) . ?
B1 C1 1.519(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.427(3) . ?
C2 C3 1.404(3) . ?
C2 C35 1.500(3) . ?
C3 C4 1.396(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H2 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H3 0.9500 . ?
C6 C7 1.496(3) . ?
C7 C8 1.399(3) . ?
C7 C19 1.436(3) . ?
C8 C9 1.429(3) . ?
C8 H4 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H5 0.9500 . ?
C10 C18 1.401(3) . ?
C10 C11 1.494(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.426(3) . ?
C12 C13 1.396(3) . ?
C12 H6 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H7 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H8 0.9500 . ?
C15 C16 1.402(3) . ?
C15 H9 0.9500 . ?
C16 C17 1.472(3) . ?
C17 C22 1.369(3) . ?
C17 C18 1.432(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.421(3) . ?
C20 C21 1.407(3) . ?
C21 C22 1.441(3) . ?
C21 C25 1.483(3) . ?
C22 H10 0.9500 . ?
C23 C24 1.411(3) . ?
C23 C36 1.415(3) . ?
C24 C29 1.431(3) . ?
C24 C25 1.457(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.407(3) . ?
C26 H11 0.9500 . ?
C27 C28 1.367(3) . ?
C27 H12 0.9500 . ?
C28 O2 1.381(3) . ?
C28 C29 1.431(3) . ?
C29 C30 1.404(3) . ?
C30 C31 1.397(3) . ?
C30 H13 0.9500 . ?
C31 C32 1.428(3) . ?
C31 C36 1.430(3) . ?
C32 C33 1.361(3) . ?
C32 O1 1.386(3) . ?
C33 C34 1.416(3) . ?
C33 H14 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H15 0.9500 . ?
C35 C36 1.450(3) . ?
C37 C42 1.384(3) . ?
C37 C38 1.385(3) . ?
C37 O1 1.405(3) . ?
C38 C39 1.386(3) . ?
C38 C43 1.506(4) . ?
C39 C40 1.376(4) . ?
C39 H16 0.9500 . ?
C40 C41 1.381(4) . ?
C40 C45 1.511(4) . ?
C41 C42 1.394(4) . ?
C41 H17 0.9500 . ?
C42 C44 1.515(4) . ?
C43 H18 0.9800 . ?
C43 H19 0.9800 . ?
C43 H20 0.9800 . ?
C44 H21 0.9800 . ?
C44 H22 0.9800 . ?
C44 H23 0.9800 . ?
C45 H24 0.9800 . ?
C45 H25 0.9800 . ?
C45 H26 0.9800 . ?
C46 C47 1.384(3) . ?
C46 C51 1.392(4) . ?
C46 O2 1.406(3) . ?
C47 C48 1.396(3) . ?
C47 C52 1.512(4) . ?
C48 C49 1.392(4) . ?
C48 H27 0.9500 . ?
C49 C50 1.381(4) . ?
C49 C54 1.509(3) . ?
C50 C51 1.393(3) . ?
C50 H28 0.9500 . ?
C51 C53 1.509(4) . ?
C52 H29 0.9800 . ?
C52 H30 0.9800 . ?
C52 H31 0.9800 . ?
C53 H32 0.9800 . ?
C53 H33 0.9800 . ?
C53 H34 0.9800 . ?
C54 H35 0.9800 . ?
C54 H36 0.9800 . ?
C54 H37 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 B1 C23 118.5(2) . . ?
C20 B1 C1 120.7(2) . . ?
C23 B1 C1 120.8(2) . . ?
C2 C1 C6 122.3(2) . . ?
C2 C1 B1 118.1(2) . . ?
C6 C1 B1 119.7(2) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 C35 122.6(2) . . ?
C1 C2 C35 119.9(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H1 119.9 . . ?
C2 C3 H1 119.9 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H2 119.0 . . ?
C3 C4 H2 119.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H3 120.0 . . ?
C6 C5 H3 120.0 . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C7 123.4(2) . . ?
C1 C6 C7 118.8(2) . . ?
C8 C7 C19 116.0(2) . . ?
C8 C7 C6 124.0(2) . . ?
C19 C7 C6 120.0(2) . . ?
C7 C8 C9 123.9(2) . . ?
C7 C8 H4 118.0 . . ?
C9 C8 H4 118.0 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H5 120.4 . . ?
C8 C9 H5 120.4 . . ?
C9 C10 C18 117.1(2) . . ?
C9 C10 C11 137.2(2) . . ?
C18 C10 C11 105.8(2) . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 C10 132.0(2) . . ?
C16 C11 C10 107.6(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H6 120.6 . . ?
C13 C12 H6 120.6 . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H7 119.4 . . ?
C12 C13 H7 119.4 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H8 119.4 . . ?
C15 C14 H8 119.4 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H9 120.7 . . ?
C16 C15 H9 120.7 . . ?
C15 C16 C11 119.9(2) . . ?
C15 C16 C17 131.2(2) . . ?
C11 C16 C17 108.9(2) . . ?
C22 C17 C18 120.1(2) . . ?
C22 C17 C16 134.7(2) . . ?
C18 C17 C16 105.2(2) . . ?
C19 C18 C10 125.0(2) . . ?
C19 C18 C17 122.5(2) . . ?
C10 C18 C17 112.5(2) . . ?
C18 C19 C20 116.8(2) . . ?
C18 C19 C7 118.7(2) . . ?
C20 C19 C7 124.4(2) . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 B1 121.9(2) . . ?
C19 C20 B1 116.3(2) . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 C25 118.0(2) . . ?
C22 C21 C25 122.6(2) . . ?
C17 C22 C21 119.3(2) . . ?
C17 C22 H10 120.3 . . ?
C21 C22 H10 120.3 . . ?
C24 C23 C36 122.3(2) . . ?
C24 C23 B1 118.8(2) . . ?
C36 C23 B1 118.9(2) . . ?
C23 C24 C29 118.3(2) . . ?
C23 C24 C25 121.2(2) . . ?
C29 C24 C25 120.5(2) . . ?
C26 C25 C24 116.8(2) . . ?
C26 C25 C21 121.8(2) . . ?
C24 C25 C21 121.5(2) . . ?
C25 C26 C27 123.3(2) . . ?
C25 C26 H11 118.4 . . ?
C27 C26 H11 118.4 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H12 119.8 . . ?
C26 C27 H12 119.8 . . ?
C27 C28 O2 124.0(2) . . ?
C27 C28 C29 120.5(2) . . ?
O2 C28 C29 115.5(2) . . ?
C30 C29 C24 119.4(2) . . ?
C30 C29 C28 122.1(2) . . ?
C24 C29 C28 118.5(2) . . ?
C31 C30 C29 122.2(2) . . ?
C31 C30 H13 118.9 . . ?
C29 C30 H13 118.9 . . ?
C30 C31 C32 122.0(2) . . ?
C30 C31 C36 119.3(2) . . ?
C32 C31 C36 118.7(2) . . ?
C33 C32 O1 125.8(2) . . ?
C33 C32 C31 120.4(2) . . ?
O1 C32 C31 113.8(2) . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H14 120.0 . . ?
C34 C33 H14 120.0 . . ?
C35 C34 C33 123.6(2) . . ?
C35 C34 H15 118.2 . . ?
C33 C34 H15 118.2 . . ?
C34 C35 C36 116.2(2) . . ?
C34 C35 C2 122.3(2) . . ?
C36 C35 C2 121.6(2) . . ?
C23 C36 C31 118.5(2) . . ?
C23 C36 C35 120.6(2) . . ?
C31 C36 C35 120.9(2) . . ?
C42 C37 C38 122.3(2) . . ?
C42 C37 O1 118.4(2) . . ?
C38 C37 O1 118.7(2) . . ?
C37 C38 C39 117.9(2) . . ?
C37 C38 C43 120.5(2) . . ?
C39 C38 C43 121.5(2) . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H16 119.0 . . ?
C38 C39 H16 119.0 . . ?
C39 C40 C41 118.2(3) . . ?
C39 C40 C45 121.4(3) . . ?
C41 C40 C45 120.4(3) . . ?
C40 C41 C42 122.2(3) . . ?
C40 C41 H17 118.9 . . ?
C42 C41 H17 118.9 . . ?
C37 C42 C41 117.3(2) . . ?
C37 C42 C44 120.9(3) . . ?
C41 C42 C44 121.8(3) . . ?
C38 C43 H18 109.5 . . ?
C38 C43 H19 109.5 . . ?
H18 C43 H19 109.5 . . ?
C38 C43 H20 109.5 . . ?
H18 C43 H20 109.5 . . ?
H19 C43 H20 109.5 . . ?
C42 C44 H21 109.5 . . ?
C42 C44 H22 109.5 . . ?
H21 C44 H22 109.5 . . ?
C42 C44 H23 109.5 . . ?
H21 C44 H23 109.5 . . ?
H22 C44 H23 109.5 . . ?
C40 C45 H24 109.5 . . ?
C40 C45 H25 109.5 . . ?
H24 C45 H25 109.5 . . ?
C40 C45 H26 109.5 . . ?
H24 C45 H26 109.5 . . ?
H25 C45 H26 109.5 . . ?
C47 C46 C51 123.0(2) . . ?
C47 C46 O2 117.8(2) . . ?
C51 C46 O2 119.3(2) . . ?
C46 C47 C48 117.2(2) . . ?
C46 C47 C52 120.4(2) . . ?
C48 C47 C52 122.4(2) . . ?
C49 C48 C47 122.2(2) . . ?
C49 C48 H27 118.9 . . ?
C47 C48 H27 118.9 . . ?
C50 C49 C48 118.0(2) . . ?
C50 C49 C54 121.5(3) . . ?
C48 C49 C54 120.4(2) . . ?
C49 C50 C51 122.3(2) . . ?
C49 C50 H28 118.9 . . ?
C51 C50 H28 118.9 . . ?
C46 C51 C50 117.3(2) . . ?
C46 C51 C53 120.5(2) . . ?
C50 C51 C53 122.2(3) . . ?
C47 C52 H29 109.5 . . ?
C47 C52 H30 109.5 . . ?
H29 C52 H30 109.5 . . ?
C47 C52 H31 109.5 . . ?
H29 C52 H31 109.5 . . ?
H30 C52 H31 109.5 . . ?
C51 C53 H32 109.5 . . ?
C51 C53 H33 109.5 . . ?
H32 C53 H33 109.5 . . ?
C51 C53 H34 109.5 . . ?
H32 C53 H34 109.5 . . ?
H33 C53 H34 109.5 . . ?
C49 C54 H35 109.5 . . ?
C49 C54 H36 109.5 . . ?
H35 C54 H36 109.5 . . ?
C49 C54 H37 109.5 . . ?
H35 C54 H37 109.5 . . ?
H36 C54 H37 109.5 . . ?
C32 O1 C37 120.42(18) . . ?
C28 O2 C46 116.36(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 B1 C1 C2 -179.5(2) . . . . ?
C23 B1 C1 C2 0.4(3) . . . . ?
C20 B1 C1 C6 2.5(3) . . . . ?
C23 B1 C1 C6 -177.5(2) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
B1 C1 C2 C3 -175.5(2) . . . . ?
C6 C1 C2 C35 -179.1(2) . . . . ?
B1 C1 C2 C35 3.0(3) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C35 C2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 179.1(2) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
B1 C1 C6 C5 176.1(2) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
B1 C1 C6 C7 -2.7(3) . . . . ?
C5 C6 C7 C8 2.3(4) . . . . ?
C1 C6 C7 C8 -179.0(2) . . . . ?
C5 C6 C7 C19 -177.6(2) . . . . ?
C1 C6 C7 C19 1.1(3) . . . . ?
C19 C7 C8 C9 1.3(3) . . . . ?
C6 C7 C8 C9 -178.6(2) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C9 C10 C18 0.4(3) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C9 C10 C11 C12 -2.4(5) . . . . ?
C18 C10 C11 C12 177.0(2) . . . . ?
C9 C10 C11 C16 179.5(3) . . . . ?
C18 C10 C11 C16 -1.1(2) . . . . ?
C16 C11 C12 C13 -1.6(4) . . . . ?
C10 C11 C12 C13 -179.5(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C14 C15 C16 C17 178.2(2) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C10 C11 C16 C15 179.8(2) . . . . ?
C12 C11 C16 C17 -177.5(2) . . . . ?
C10 C11 C16 C17 0.8(2) . . . . ?
C15 C16 C17 C22 -1.6(5) . . . . ?
C11 C16 C17 C22 177.2(3) . . . . ?
C15 C16 C17 C18 -179.1(2) . . . . ?
C11 C16 C17 C18 -0.3(3) . . . . ?
C9 C10 C18 C19 0.8(3) . . . . ?
C11 C10 C18 C19 -178.8(2) . . . . ?
C9 C10 C18 C17 -179.5(2) . . . . ?
C11 C10 C18 C17 1.0(3) . . . . ?
C22 C17 C18 C19 1.4(3) . . . . ?
C16 C17 C18 C19 179.3(2) . . . . ?
C22 C17 C18 C10 -178.4(2) . . . . ?
C16 C17 C18 C10 -0.5(3) . . . . ?
C10 C18 C19 C20 178.1(2) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C10 C18 C19 C7 -1.0(3) . . . . ?
C17 C18 C19 C7 179.3(2) . . . . ?
C8 C7 C19 C18 -0.1(3) . . . . ?
C6 C7 C19 C18 179.9(2) . . . . ?
C8 C7 C19 C20 -179.0(2) . . . . ?
C6 C7 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C7 C19 C20 C21 179.4(2) . . . . ?
C18 C19 C20 B1 179.9(2) . . . . ?
C7 C19 C20 B1 -1.1(3) . . . . ?
C23 B1 C20 C21 -1.1(3) . . . . ?
C1 B1 C20 C21 178.9(2) . . . . ?
C23 B1 C20 C19 179.5(2) . . . . ?
C1 B1 C20 C19 -0.6(3) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
B1 C20 C21 C22 -178.4(2) . . . . ?
C19 C20 C21 C25 -177.2(2) . . . . ?
B1 C20 C21 C25 3.4(3) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
C16 C17 C22 C21 -177.0(2) . . . . ?
C20 C21 C22 C17 -1.4(3) . . . . ?
C25 C21 C22 C17 176.8(2) . . . . ?
C20 B1 C23 C24 -2.4(3) . . . . ?
C1 B1 C23 C24 177.6(2) . . . . ?
C20 B1 C23 C36 178.5(2) . . . . ?
C1 B1 C23 C36 -1.5(3) . . . . ?
C36 C23 C24 C29 3.1(3) . . . . ?
B1 C23 C24 C29 -176.0(2) . . . . ?
C36 C23 C24 C25 -177.5(2) . . . . ?
B1 C23 C24 C25 3.4(3) . . . . ?
C23 C24 C25 C26 179.9(2) . . . . ?
C29 C24 C25 C26 -0.7(3) . . . . ?
C23 C24 C25 C21 -1.1(3) . . . . ?
C29 C24 C25 C21 178.3(2) . . . . ?
C20 C21 C25 C26 176.6(2) . . . . ?
C22 C21 C25 C26 -1.6(3) . . . . ?
C20 C21 C25 C24 -2.4(3) . . . . ?
C22 C21 C25 C24 179.4(2) . . . . ?
C24 C25 C26 C27 1.9(4) . . . . ?
C21 C25 C26 C27 -177.1(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 O2 177.4(2) . . . . ?
C26 C27 C28 C29 -1.6(4) . . . . ?
C23 C24 C29 C30 -4.0(3) . . . . ?
C25 C24 C29 C30 176.5(2) . . . . ?
C23 C24 C29 C28 177.9(2) . . . . ?
C25 C24 C29 C28 -1.6(3) . . . . ?
C27 C28 C29 C30 -175.3(2) . . . . ?
O2 C28 C29 C30 5.6(3) . . . . ?
C27 C28 C29 C24 2.8(4) . . . . ?
O2 C28 C29 C24 -176.3(2) . . . . ?
C24 C29 C30 C31 1.4(3) . . . . ?
C28 C29 C30 C31 179.4(2) . . . . ?
C29 C30 C31 C32 -176.8(2) . . . . ?
C29 C30 C31 C36 2.4(3) . . . . ?
C30 C31 C32 C33 178.9(2) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
C30 C31 C32 O1 -1.2(3) . . . . ?
C36 C31 C32 O1 179.6(2) . . . . ?
O1 C32 C33 C34 -177.0(2) . . . . ?
C31 C32 C33 C34 2.8(4) . . . . ?
C32 C33 C34 C35 -1.7(4) . . . . ?
C33 C34 C35 C36 -1.8(4) . . . . ?
C33 C34 C35 C2 178.7(2) . . . . ?
C3 C2 C35 C34 -7.8(3) . . . . ?
C1 C2 C35 C34 173.8(2) . . . . ?
C3 C2 C35 C36 172.8(2) . . . . ?
C1 C2 C35 C36 -5.7(3) . . . . ?
C24 C23 C36 C31 0.6(3) . . . . ?
B1 C23 C36 C31 179.7(2) . . . . ?
C24 C23 C36 C35 179.9(2) . . . . ?
B1 C23 C36 C35 -1.1(3) . . . . ?
C30 C31 C36 C23 -3.4(3) . . . . ?
C32 C31 C36 C23 175.8(2) . . . . ?
C30 C31 C36 C35 177.4(2) . . . . ?
C32 C31 C36 C35 -3.4(3) . . . . ?
C34 C35 C36 C23 -174.8(2) . . . . ?
C2 C35 C36 C23 4.6(3) . . . . ?
C34 C35 C36 C31 4.4(3) . . . . ?
C2 C35 C36 C31 -176.2(2) . . . . ?
C42 C37 C38 C39 2.4(4) . . . . ?
O1 C37 C38 C39 174.0(2) . . . . ?
C42 C37 C38 C43 -175.6(3) . . . . ?
O1 C37 C38 C43 -4.0(4) . . . . ?
C37 C38 C39 C40 -2.3(4) . . . . ?
C43 C38 C39 C40 175.6(3) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C38 C39 C40 C45 179.1(3) . . . . ?
C39 C40 C41 C42 2.1(4) . . . . ?
C45 C40 C41 C42 -176.9(3) . . . . ?
C38 C37 C42 C41 -0.3(4) . . . . ?
O1 C37 C42 C41 -171.9(2) . . . . ?
C38 C37 C42 C44 179.9(3) . . . . ?
O1 C37 C42 C44 8.3(4) . . . . ?
C40 C41 C42 C37 -2.0(4) . . . . ?
C40 C41 C42 C44 177.8(3) . . . . ?
C51 C46 C47 C48 0.3(4) . . . . ?
O2 C46 C47 C48 178.4(2) . . . . ?
C51 C46 C47 C52 -179.4(2) . . . . ?
O2 C46 C47 C52 -1.3(3) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C52 C47 C48 C49 179.2(2) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C47 C48 C49 C54 179.8(2) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C54 C49 C50 C51 -179.5(2) . . . . ?
C47 C46 C51 C50 0.0(4) . . . . ?
O2 C46 C51 C50 -178.1(2) . . . . ?
C47 C46 C51 C53 -179.4(2) . . . . ?
O2 C46 C51 C53 2.5(4) . . . . ?
C49 C50 C51 C46 -0.1(4) . . . . ?
C49 C50 C51 C53 179.3(3) . . . . ?
C33 C32 O1 C37 -15.5(4) . . . . ?
C31 C32 O1 C37 164.7(2) . . . . ?
C42 C37 O1 C32 -93.4(3) . . . . ?
C38 C37 O1 C32 94.7(3) . . . . ?
C27 C28 O2 C46 12.3(4) . . . . ?
C29 C28 O2 C46 -168.7(2) . . . . ?
C47 C46 O2 C28 90.1(3) . . . . ?
C51 C46 O2 C28 -91.7(3) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_compd_13
_database_code_depnum_ccdc_archive 'CCDC 2124576'
loop_
_audit_author_name
_audit_author_address
'Hiroki Narita'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-01-06 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         'C50 H35 B O2'
_chemical_formula_sum            'C50 H35 B O2'
_chemical_formula_weight         678.59

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1456(4)
_cell_length_b                   15.8222(5)
_cell_length_c                   35.8589(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.879(3)
_cell_angle_gamma                90
_cell_volume                     6808.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12584
_cell_measurement_theta_min      2.1210
_cell_measurement_theta_max      29.1960

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90543
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         27.499
_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             15631
_reflns_number_gt                7251
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0588P)²+2.7578P] 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         15631
_refine_ls_number_parameters     967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2668(3) 0.79097(19) 0.55713(9) 0.0269(7) Uani 1 1 d . . . . .
C1 C 0.1713(2) 0.82662(16) 0.52969(7) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.0613(2) 0.81302(16) 0.53534(7) 0.0286(7) Uani 1 1 d . . . . .
C3 C -0.0253(2) 0.85142(17) 0.50976(8) 0.0333(7) Uani 1 1 d . . . . .
H1 H -0.100794 0.843641 0.513038 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0006(2) 0.89968(17) 0.48034(8) 0.0328(7) Uani 1 1 d . . . . .
H2 H -0.060100 0.924606 0.463668 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1098(2) 0.91388(17) 0.47381(7) 0.0298(7) Uani 1 1 d . . . . .
C6 C 0.1371(3) 0.96397(17) 0.44341(8) 0.0344(7) Uani 1 1 d . . . . .
H3 H 0.079237 0.990831 0.426715 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2442(3) 0.97366(17) 0.43808(8) 0.0348(7) Uani 1 1 d . . . . .
H4 H 0.259667 1.007472 0.417624 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3352(2) 0.93465(16) 0.46225(7) 0.0303(7) Uani 1 1 d . . . . .
C9 C 0.4473(3) 0.94358(17) 0.45564(8) 0.0332(7) Uani 1 1 d . . . . .
H5 H 0.461716 0.974353 0.434162 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5339(3) 0.90933(17) 0.47917(8) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.607600 0.915654 0.473776 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5151(2) 0.86370(16) 0.51208(8) 0.0288(7) Uani 1 1 d . . . . .
C12 C 0.6030(2) 0.83085(16) 0.53889(8) 0.0301(7) Uani 1 1 d . . . . .
H7 H 0.677681 0.838766 0.534759 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5838(2) 0.78810(16) 0.57054(8) 0.0293(7) Uani 1 1 d . . . . .
H8 H 0.645105 0.767680 0.587880 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4741(2) 0.77403(16) 0.57772(7) 0.0256(6) Uani 1 1 d . . . . .
C15 C 0.3856(2) 0.80553(16) 0.55133(7) 0.0258(6) Uani 1 1 d . . . . .
C16 C 0.4047(2) 0.85151(16) 0.51883(7) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.3120(2) 0.88711(16) 0.49346(7) 0.0272(6) Uani 1 1 d . . . . .
C18 C 0.1976(2) 0.87586(16) 0.49896(7) 0.0274(6) Uani 1 1 d . . . . .
C19 C 0.2430(2) 0.74570(16) 0.59167(7) 0.0258(6) Uani 1 1 d . . . . .
C20 C 0.3328(2) 0.71680(16) 0.61814(7) 0.0254(6) Uani 1 1 d . . . . .
C21 C 0.4477(2) 0.72815(16) 0.61165(7) 0.0258(6) Uani 1 1 d . . . . .
C22 C 0.5291(2) 0.69341(17) 0.63806(8) 0.0310(7) Uani 1 1 d . . . . .
H9 H 0.604215 0.696752 0.633726 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5074(2) 0.65297(17) 0.67134(8) 0.0321(7) Uani 1 1 d . . . . .
H10 H 0.567170 0.630630 0.688780 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4005(2) 0.64606(17) 0.67838(7) 0.0296(7) Uani 1 1 d . . . . .
C25 C 0.3096(2) 0.67500(16) 0.65139(7) 0.0252(6) Uani 1 1 d . . . . .
C26 C 0.1986(2) 0.66137(16) 0.65574(7) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.183383 0.633726 0.677910 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1093(2) 0.68672(16) 0.62886(7) 0.0260(6) Uani 1 1 d . . . . .
C28 C -0.0037(2) 0.66736(17) 0.63231(7) 0.0288(7) Uani 1 1 d . . . . .
C29 C -0.0889(2) 0.68968(18) 0.60466(8) 0.0337(7) Uani 1 1 d . . . . .
H12 H -0.163230 0.673408 0.606467 0.040 Uiso 1 1 calc R U . . .
C30 C -0.0663(2) 0.73698(17) 0.57340(8) 0.0332(7) Uani 1 1 d . . . . .
H13 H -0.127274 0.753457 0.554960 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0396(2) 0.76072(16) 0.56807(7) 0.0277(6) Uani 1 1 d . . . . .
C32 C 0.1311(2) 0.73187(16) 0.59619(7) 0.0263(6) Uani 1 1 d . . . . .
C33 C -0.1025(2) 0.56731(17) 0.66573(7) 0.0296(7) Uani 1 1 d . . . . .
C34 C -0.0999(2) 0.49119(18) 0.64645(8) 0.0320(7) Uani 1 1 d . . . . .
C35 C -0.1806(2) 0.43165(18) 0.65156(8) 0.0353(7) Uani 1 1 d . . . . .
H14 H -0.182861 0.380102 0.637884 0.042 Uiso 1 1 calc R U . . .
C36 C -0.2577(2) 0.44429(17) 0.67575(8) 0.0327(7) Uani 1 1 d . . . . .
C37 C -0.2538(2) 0.52022(17) 0.69546(8) 0.0304(7) Uani 1 1 d . . . . .
H15 H -0.304130 0.529033 0.712900 0.036 Uiso 1 1 calc R U . . .
C38 C -0.1783(2) 0.58346(17) 0.69036(7) 0.0291(7) Uani 1 1 d . . . . .
C39 C -0.0119(3) 0.4723(2) 0.62223(9) 0.0500(9) Uani 1 1 d . . . . .
H16 H -0.027417 0.504675 0.598700 0.075 Uiso 1 1 calc R U . . .
H17 H -0.012462 0.411797 0.616429 0.075 Uiso 1 1 calc R U . . .
H18 H 0.061446 0.488276 0.635826 0.075 Uiso 1 1 calc R U . . .
C40 C -0.1753(3) 0.66651(18) 0.71132(9) 0.0424(8) Uani 1 1 d . . . . .
H19 H -0.104939 0.671164 0.728716 0.064 Uiso 1 1 calc R U . . .
H20 H -0.237766 0.668932 0.725638 0.064 Uiso 1 1 calc R U . . .
H21 H -0.181307 0.713293 0.693211 0.064 Uiso 1 1 calc R U . . .
C41 C -0.3431(3) 0.37759(18) 0.68063(9) 0.0444(8) Uani 1 1 d . . . . .
H22 H -0.413314 0.390635 0.664245 0.067 Uiso 1 1 calc R U . . .
H23 H -0.355436 0.376607 0.706998 0.067 Uiso 1 1 calc R U . . .
H24 H -0.316023 0.322210 0.673822 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4434(2) 0.55770(17) 0.73329(7) 0.0295(7) Uani 1 1 d . . . . .
C43 C 0.5223(2) 0.59052(17) 0.76206(7) 0.0297(7) Uani 1 1 d . . . . .
C44 C 0.5879(3) 0.53253(18) 0.78477(8) 0.0372(7) Uani 1 1 d . . . . .
H25 H 0.643408 0.553053 0.804234 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5750(3) 0.44581(18) 0.78002(8) 0.0406(8) Uani 1 1 d . . . . .
C46 C 0.4936(3) 0.41733(19) 0.75134(8) 0.0398(8) Uani 1 1 d . . . . .
H26 H 0.483077 0.358144 0.748061 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4269(3) 0.47168(19) 0.72725(8) 0.0363(7) Uani 1 1 d . . . . .
C48 C 0.5340(2) 0.68396(17) 0.76865(8) 0.0376(7) Uani 1 1 d . . . . .
H27 H 0.551842 0.711440 0.745837 0.056 Uiso 1 1 calc R U . . .
H28 H 0.593841 0.694724 0.789744 0.056 Uiso 1 1 calc R U . . .
H29 H 0.463750 0.706736 0.774674 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3394(3) 0.4394(2) 0.69607(9) 0.0495(9) Uani 1 1 d . . . . .
H30 H 0.265507 0.456866 0.700875 0.074 Uiso 1 1 calc R U . . .
H31 H 0.342931 0.377520 0.695192 0.074 Uiso 1 1 calc R U . . .
H32 H 0.353019 0.462670 0.671871 0.074 Uiso 1 1 calc R U . . .
C50 C 0.6467(3) 0.3841(2) 0.80547(10) 0.0608(10) Uani 1 1 d . . . . .
H33 H 0.613338 0.374045 0.828263 0.091 Uiso 1 1 calc R U . . .
H34 H 0.721607 0.407798 0.812542 0.091 Uiso 1 1 calc R U . . .
H35 H 0.651624 0.330610 0.792051 0.091 Uiso 1 1 calc R U . . .
B2 B 0.4274(3) 0.66960(19) 0.47103(9) 0.0267(7) Uani 1 1 d . . . . .
C59 C 0.4436(3) 0.49028(17) 0.59106(8) 0.0375(8) Uani 1 1 d . . . . .
H40 H 0.427219 0.457854 0.611816 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5515(3) 0.50208(17) 0.58666(8) 0.0362(7) Uani 1 1 d . . . . .
H41 H 0.609011 0.477816 0.604391 0.043 Uiso 1 1 calc R U . . .
C61 C 0.5801(2) 0.55001(16) 0.55607(8) 0.0307(7) Uani 1 1 d . . . . .
C62 C 0.6909(3) 0.56213(17) 0.54975(8) 0.0339(7) Uani 1 1 d . . . . .
H42 H 0.749559 0.537856 0.567033 0.041 Uiso 1 1 calc R U . . .
C63 C 0.7178(2) 0.60736(16) 0.51977(8) 0.0312(7) Uani 1 1 d . . . . .
H43 H 0.793676 0.613523 0.516704 0.037 Uiso 1 1 calc R U . . .
C64 C 0.6327(2) 0.64515(16) 0.49323(7) 0.0276(7) Uani 1 1 d . . . . .
C65 C 0.5221(2) 0.63319(16) 0.49887(7) 0.0277(7) Uani 1 1 d . . . . .
C66 C 0.4939(2) 0.58640(16) 0.52989(7) 0.0287(7) Uani 1 1 d . . . . .
C67 C 0.3789(2) 0.57404(16) 0.53435(7) 0.0289(7) Uani 1 1 d . . . . .
C68 C 0.2868(2) 0.60885(16) 0.50804(7) 0.0274(6) Uani 1 1 d . . . . .
C69 C 0.4533(2) 0.71704(15) 0.43703(7) 0.0253(6) Uani 1 1 d . . . . .
C70 C 0.5658(2) 0.72743(16) 0.43242(7) 0.0254(6) Uani 1 1 d . . . . .
C71 C 0.6559(2) 0.69529(16) 0.46013(7) 0.0275(6) Uani 1 1 d . . . . .
C72 C 0.7634(2) 0.71492(17) 0.45453(8) 0.0319(7) Uani 1 1 d . . . . .
H44 H 0.823776 0.696092 0.472671 0.038 Uiso 1 1 calc R U . . .
C73 C 0.7875(2) 0.76139(18) 0.42331(8) 0.0339(7) Uani 1 1 d . . . . .
H45 H 0.862629 0.773740 0.420945 0.041 Uiso 1 1 calc R U . . .
C74 C 0.7032(2) 0.78869(17) 0.39646(8) 0.0305(7) Uani 1 1 d . . . . .
C75 C 0.5901(2) 0.77366(16) 0.40025(7) 0.0270(6) Uani 1 1 d . . . . .
C76 C 0.5015(2) 0.80669(16) 0.37480(8) 0.0283(6) Uani 1 1 d . . . . .
H46 H 0.517456 0.836458 0.353262 0.034 Uiso 1 1 calc R U . . .
C77 C 0.3905(2) 0.79744(16) 0.37996(7) 0.0263(6) Uani 1 1 d . . . . .
C78 C 0.3012(2) 0.83453(17) 0.35440(7) 0.0282(7) Uani 1 1 d . . . . .
C79 C 0.1948(2) 0.82968(17) 0.36177(7) 0.0305(7) Uani 1 1 d . . . . .
H47 H 0.136550 0.857341 0.345592 0.037 Uiso 1 1 calc R U . . .
C80 C 0.1703(2) 0.78390(16) 0.39327(7) 0.0280(6) Uani 1 1 d . . . . .
H48 H 0.095040 0.781269 0.397432 0.034 Uiso 1 1 calc R U . . .
C81 C 0.2504(2) 0.74273(16) 0.41835(7) 0.0242(6) Uani 1 1 d . . . . .
C82 C 0.3643(2) 0.75152(16) 0.41190(7) 0.0255(6) Uani 1 1 d . . . . .
C83 C 0.2600(2) 0.92936(18) 0.30187(7) 0.0309(7) Uani 1 1 d . . . . .
C84 C 0.2752(2) 1.01467(19) 0.30965(8) 0.0346(7) Uani 1 1 d . . . . .
C85 C 0.2074(2) 1.07148(18) 0.28692(8) 0.0360(7) Uani 1 1 d . . . . .
H49 H 0.217170 1.130380 0.291384 0.043 Uiso 1 1 calc R U . . .
C86 C 0.1259(3) 1.04421(18) 0.25790(8) 0.0370(7) Uani 1 1 d . . . . .
C87 C 0.1153(2) 0.95801(18) 0.25079(7) 0.0317(7) Uani 1 1 d . . . . .
H50 H 0.060704 0.939029 0.230686 0.038 Uiso 1 1 calc R U . . .
C88 C 0.1822(2) 0.89851(17) 0.27214(7) 0.0289(7) Uani 1 1 d . . . . .
C89 C 0.3637(3) 1.0453(2) 0.34123(8) 0.0477(9) Uani 1 1 d . . . . .
H51 H 0.342902 1.029168 0.365606 0.071 Uiso 1 1 calc R U . . .
H52 H 0.369843 1.106931 0.339938 0.071 Uiso 1 1 calc R U . . .
H53 H 0.435444 1.019538 0.338591 0.071 Uiso 1 1 calc R U . . .
C90 C 0.1731(2) 0.80581(17) 0.26309(8) 0.0371(7) Uani 1 1 d . . . . .
H54 H 0.244679 0.785092 0.257379 0.056 Uiso 1 1 calc R U . . .
H55 H 0.115267 0.796899 0.241176 0.056 Uiso 1 1 calc R U . . .
H56 H 0.153377 0.774963 0.284827 0.056 Uiso 1 1 calc R U . . .
C91 C 0.0494(3) 1.10666(19) 0.23447(9) 0.0515(9) Uani 1 1 d . . . . .
H57 H 0.064704 1.163820 0.244469 0.077 Uiso 1 1 calc R U . . .
H58 H -0.028345 1.091929 0.235616 0.077 Uiso 1 1 calc R U . . .
H59 H 0.062585 1.104548 0.208202 0.077 Uiso 1 1 calc R U . . .
C92 C 0.8003(2) 0.89404(18) 0.36489(8) 0.0308(7) Uani 1 1 d . . . . .
C93 C 0.8775(2) 0.88410(18) 0.34013(7) 0.0312(7) Uani 1 1 d . . . . .
C94 C 0.9464(2) 0.95259(18) 0.33554(8) 0.0340(7) Uani 1 1 d . . . . .
H60 H 0.997501 0.948072 0.318071 0.041 Uiso 1 1 calc R U . . .
C95 C 0.9427(2) 1.02718(18) 0.35572(8) 0.0339(7) Uani 1 1 d . . . . .
C96 C 0.8664(2) 1.03298(18) 0.38077(8) 0.0367(7) Uani 1 1 d . . . . .
H61 H 0.865032 1.082944 0.395380 0.044 Uiso 1 1 calc R U . . .
C97 C 0.7919(2) 0.96832(18) 0.38523(8) 0.0333(7) Uani 1 1 d . . . . .
C98 C 0.8827(3) 0.80275(19) 0.31880(9) 0.0441(8) Uani 1 1 d . . . . .
H62 H 0.898446 0.755902 0.336702 0.066 Uiso 1 1 calc R U . . .
H63 H 0.942029 0.806403 0.303169 0.066 Uiso 1 1 calc R U . . .
H64 H 0.811195 0.792942 0.302610 0.066 Uiso 1 1 calc R U . . .
C99 C 0.7035(3) 0.9811(2) 0.40989(9) 0.0489(9) Uani 1 1 d . . . . .
H65 H 0.631998 0.959875 0.396848 0.073 Uiso 1 1 calc R U . . .
H66 H 0.696834 1.041474 0.415226 0.073 Uiso 1 1 calc R U . . .
H67 H 0.724162 0.950270 0.433643 0.073 Uiso 1 1 calc R U . . .
C100 C 1.0196(3) 1.1003(2) 0.35090(10) 0.0516(9) Uani 1 1 d . . . . .
H68 H 0.999444 1.149052 0.365277 0.077 Uiso 1 1 calc R U . . .
H69 H 1.012346 1.115241 0.324113 0.077 Uiso 1 1 calc R U . . .
H70 H 1.096740 1.083842 0.360181 0.077 Uiso 1 1 calc R U . . .
O1 O -0.01661(15) 0.62654(12) 0.66544(5) 0.0344(5) Uani 1 1 d . . . . .
O2 O 0.37061(15) 0.61312(12) 0.71098(5) 0.0357(5) Uani 1 1 d . . . . .
O3 O 0.33333(15) 0.87267(12) 0.32321(5) 0.0348(5) Uani 1 1 d . . . . .
O4 O 0.71906(15) 0.83055(12) 0.36376(5) 0.0333(5) Uani 1 1 d . . . . .
C51 C 0.3085(2) 0.65735(16) 0.47656(7) 0.0253(6) Uani 1 1 d . . . . .
C52 C 0.2213(2) 0.69222(16) 0.45052(7) 0.0261(6) Uani 1 1 d . . . . .
C53 C 0.1108(2) 0.67601(17) 0.45640(8) 0.0309(7) Uani 1 1 d . . . . .
H36 H 0.050385 0.698343 0.439261 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0896(2) 0.62836(17) 0.48659(8) 0.0326(7) Uani 1 1 d . . . . .
H37 H 0.014340 0.618442 0.489661 0.039 Uiso 1 1 calc R U . . .
C55 C 0.1759(2) 0.59357(16) 0.51325(8) 0.0295(7) Uani 1 1 d . . . . .
C56 C 0.1542(3) 0.54400(17) 0.54475(8) 0.0347(7) Uani 1 1 d . . . . .
H38 H 0.079605 0.533390 0.548416 0.042 Uiso 1 1 calc R U . . .
C57 C 0.2409(3) 0.51206(17) 0.56950(8) 0.0364(7) Uani 1 1 d . . . . .
H39 H 0.225235 0.479658 0.590363 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3537(3) 0.52569(16) 0.56506(8) 0.0311(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C19 1.497(4) . ?
B1 C15 1.507(4) . ?
B1 C1 1.509(4) . ?
C1 C2 1.399(4) . ?
C1 C18 1.426(4) . ?
C2 C3 1.421(4) . ?
C2 C31 1.492(4) . ?
C3 C4 1.373(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H2 0.9500 . ?
C5 C18 1.420(4) . ?
C5 C6 1.427(4) . ?
C6 C7 1.352(4) . ?
C6 H3 0.9500 . ?
C7 C8 1.435(4) . ?
C7 H4 0.9500 . ?
C8 C17 1.413(4) . ?
C8 C9 1.424(4) . ?
C9 C10 1.356(4) . ?
C9 H5 0.9500 . ?
C10 C11 1.432(4) . ?
C10 H6 0.9500 . ?
C11 C16 1.412(4) . ?
C11 C12 1.420(4) . ?
C12 C13 1.372(4) . ?
C12 H7 0.9500 . ?
C13 C14 1.413(4) . ?
C13 H8 0.9500 . ?
C14 C15 1.409(4) . ?
C14 C21 1.494(4) . ?
C15 C16 1.423(4) . ?
C16 C17 1.448(4) . ?
C17 C18 1.443(4) . ?
C19 C20 1.407(4) . ?
C19 C32 1.411(4) . ?
C20 C25 1.429(4) . ?
C20 C21 1.461(4) . ?
C21 C22 1.374(4) . ?
C22 C23 1.414(4) . ?
C22 H9 0.9500 . ?
C23 C24 1.365(4) . ?
C23 H10 0.9500 . ?
C24 O2 1.379(3) . ?
C24 C25 1.426(4) . ?
C25 C26 1.398(4) . ?
C26 C27 1.395(4) . ?
C26 H11 0.9500 . ?
C27 C28 1.430(4) . ?
C27 C32 1.431(4) . ?
C28 C29 1.365(4) . ?
C28 O1 1.382(3) . ?
C29 C30 1.410(4) . ?
C29 H12 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H13 0.9500 . ?
C31 C32 1.454(4) . ?
C33 C34 1.392(4) . ?
C33 C38 1.395(4) . ?
C33 O1 1.403(3) . ?
C34 C35 1.392(4) . ?
C34 C39 1.507(4) . ?
C35 C36 1.386(4) . ?
C35 H14 0.9500 . ?
C36 C37 1.391(4) . ?
C36 C41 1.509(4) . ?
C37 C38 1.388(4) . ?
C37 H15 0.9500 . ?
C38 C40 1.512(4) . ?
C39 H16 0.9800 . ?
C39 H17 0.9800 . ?
C39 H18 0.9800 . ?
C40 H19 0.9800 . ?
C40 H20 0.9800 . ?
C40 H21 0.9800 . ?
C41 H22 0.9800 . ?
C41 H23 0.9800 . ?
C41 H24 0.9800 . ?
C42 C47 1.388(4) . ?
C42 C43 1.395(4) . ?
C42 O2 1.405(3) . ?
C43 C44 1.392(4) . ?
C43 C48 1.500(4) . ?
C44 C45 1.388(4) . ?
C44 H25 0.9500 . ?
C45 C46 1.387(4) . ?
C45 C50 1.516(4) . ?
C46 C47 1.388(4) . ?
C46 H26 0.9500 . ?
C47 C49 1.508(4) . ?
C48 H27 0.9800 . ?
C48 H28 0.9800 . ?
C48 H29 0.9800 . ?
C49 H30 0.9800 . ?
C49 H31 0.9800 . ?
C49 H32 0.9800 . ?
C50 H33 0.9800 . ?
C50 H34 0.9800 . ?
C50 H35 0.9800 . ?
B2 C51 1.500(4) . ?
B2 C69 1.506(4) . ?
B2 C65 1.516(4) . ?
C59 C60 1.356(4) . ?
C59 C58 1.436(4) . ?
C59 H40 0.9500 . ?
C60 C61 1.420(4) . ?
C60 H41 0.9500 . ?
C61 C62 1.412(4) . ?
C61 C66 1.416(4) . ?
C62 C63 1.372(4) . ?
C62 H42 0.9500 . ?
C63 C64 1.424(4) . ?
C63 H43 0.9500 . ?
C64 C65 1.401(4) . ?
C64 C71 1.490(4) . ?
C65 C66 1.422(4) . ?
C66 C67 1.444(4) . ?
C67 C58 1.413(4) . ?
C67 C68 1.455(4) . ?
C68 C55 1.409(4) . ?
C68 C51 1.423(4) . ?
C69 C82 1.406(4) . ?
C69 C70 1.410(4) . ?
C70 C75 1.434(4) . ?
C70 C71 1.452(4) . ?
C71 C72 1.386(4) . ?
C72 C73 1.407(4) . ?
C72 H44 0.9500 . ?
C73 C74 1.363(4) . ?
C73 H45 0.9500 . ?
C74 O4 1.386(3) . ?
C74 C75 1.422(4) . ?
C75 C76 1.400(4) . ?
C76 C77 1.396(4) . ?
C76 H46 0.9500 . ?
C77 C82 1.433(4) . ?
C77 C78 1.433(4) . ?
C78 C79 1.360(4) . ?
C78 O3 1.379(3) . ?
C79 C80 1.412(4) . ?
C79 H47 0.9500 . ?
C80 C81 1.382(3) . ?
C80 H48 0.9500 . ?
C81 C82 1.445(4) . ?
C81 C52 1.490(4) . ?
C83 C84 1.385(4) . ?
C83 C88 1.399(4) . ?
C83 O3 1.404(3) . ?
C84 C85 1.394(4) . ?
C84 C89 1.515(4) . ?
C85 C86 1.390(4) . ?
C85 H49 0.9500 . ?
C86 C87 1.390(4) . ?
C86 C91 1.517(4) . ?
C87 C88 1.393(4) . ?
C87 H50 0.9500 . ?
C88 C90 1.503(4) . ?
C89 H51 0.9800 . ?
C89 H52 0.9800 . ?
C89 H53 0.9800 . ?
C90 H54 0.9800 . ?
C90 H55 0.9800 . ?
C90 H56 0.9800 . ?
C91 H57 0.9800 . ?
C91 H58 0.9800 . ?
C91 H59 0.9800 . ?
C92 C97 1.395(4) . ?
C92 C93 1.396(4) . ?
C92 O4 1.404(3) . ?
C93 C94 1.395(4) . ?
C93 C98 1.504(4) . ?
C94 C95 1.389(4) . ?
C94 H60 0.9500 . ?
C95 C96 1.389(4) . ?
C95 C100 1.513(4) . ?
C96 C97 1.391(4) . ?
C96 H61 0.9500 . ?
C97 C99 1.506(4) . ?
C98 H62 0.9800 . ?
C98 H63 0.9800 . ?
C98 H64 0.9800 . ?
C99 H65 0.9800 . ?
C99 H66 0.9800 . ?
C99 H67 0.9800 . ?
C100 H68 0.9800 . ?
C100 H69 0.9800 . ?
C100 H70 0.9800 . ?
C51 C52 1.412(4) . ?
C52 C53 1.413(4) . ?
C53 C54 1.376(4) . ?
C53 H36 0.9500 . ?
C54 C55 1.417(4) . ?
C54 H37 0.9500 . ?
C55 C56 1.433(4) . ?
C56 C57 1.365(4) . ?
C56 H38 0.9500 . ?
C57 C58 1.421(4) . ?
C57 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 B1 C15 119.9(3) . . ?
C19 B1 C1 119.4(3) . . ?
C15 B1 C1 120.6(3) . . ?
C2 C1 C18 121.9(2) . . ?
C2 C1 B1 120.2(3) . . ?
C18 C1 B1 117.8(3) . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C31 119.2(2) . . ?
C3 C2 C31 122.8(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H1 119.8 . . ?
C2 C3 H1 119.8 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 H2 118.6 . . ?
C5 C4 H2 118.6 . . ?
C4 C5 C18 117.8(3) . . ?
C4 C5 C6 123.5(3) . . ?
C18 C5 C6 118.7(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H3 119.6 . . ?
C5 C6 H3 119.6 . . ?
C6 C7 C8 122.3(3) . . ?
C6 C7 H4 118.9 . . ?
C8 C7 H4 118.9 . . ?
C17 C8 C9 119.8(3) . . ?
C17 C8 C7 118.6(3) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H5 119.1 . . ?
C8 C9 H5 119.1 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H6 119.8 . . ?
C11 C10 H6 119.8 . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 C10 119.1(3) . . ?
C12 C11 C10 122.9(3) . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H7 118.8 . . ?
C11 C12 H7 118.8 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H8 119.5 . . ?
C14 C13 H8 119.5 . . ?
C15 C14 C13 117.7(2) . . ?
C15 C14 C21 118.7(2) . . ?
C13 C14 C21 123.5(2) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 B1 120.1(2) . . ?
C16 C15 B1 118.2(2) . . ?
C11 C16 C15 119.3(3) . . ?
C11 C16 C17 120.4(2) . . ?
C15 C16 C17 120.3(3) . . ?
C8 C17 C18 119.2(2) . . ?
C8 C17 C16 118.3(3) . . ?
C18 C17 C16 122.5(2) . . ?
C5 C18 C1 119.1(3) . . ?
C5 C18 C17 120.3(2) . . ?
C1 C18 C17 120.5(2) . . ?
C20 C19 C32 122.2(2) . . ?
C20 C19 B1 119.0(3) . . ?
C32 C19 B1 118.8(2) . . ?
C19 C20 C25 118.8(3) . . ?
C19 C20 C21 120.8(2) . . ?
C25 C20 C21 120.4(2) . . ?
C22 C21 C20 116.4(2) . . ?
C22 C21 C14 122.2(3) . . ?
C20 C21 C14 121.3(2) . . ?
C21 C22 C23 123.7(3) . . ?
C21 C22 H9 118.2 . . ?
C23 C22 H9 118.2 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H10 120.0 . . ?
C22 C23 H10 120.0 . . ?
C23 C24 O2 124.7(2) . . ?
C23 C24 C25 120.5(2) . . ?
O2 C24 C25 114.8(2) . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 C20 118.8(2) . . ?
C24 C25 C20 118.9(2) . . ?
C27 C26 C25 122.6(3) . . ?
C27 C26 H11 118.7 . . ?
C25 C26 H11 118.7 . . ?
C26 C27 C28 122.2(2) . . ?
C26 C27 C32 119.1(2) . . ?
C28 C27 C32 118.6(2) . . ?
C29 C28 O1 124.9(3) . . ?
C29 C28 C27 120.8(3) . . ?
O1 C28 C27 114.3(2) . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H12 120.1 . . ?
C30 C29 H12 120.1 . . ?
C31 C30 C29 123.7(3) . . ?
C31 C30 H13 118.2 . . ?
C29 C30 H13 118.2 . . ?
C30 C31 C32 116.5(2) . . ?
C30 C31 C2 122.7(3) . . ?
C32 C31 C2 120.8(2) . . ?
C19 C32 C27 118.4(2) . . ?
C19 C32 C31 121.2(2) . . ?
C27 C32 C31 120.4(2) . . ?
C34 C33 C38 122.8(3) . . ?
C34 C33 O1 120.0(2) . . ?
C38 C33 O1 116.5(2) . . ?
C33 C34 C35 116.7(3) . . ?
C33 C34 C39 122.0(3) . . ?
C35 C34 C39 121.2(3) . . ?
C36 C35 C34 122.9(3) . . ?
C36 C35 H14 118.6 . . ?
C34 C35 H14 118.6 . . ?
C35 C36 C37 118.0(3) . . ?
C35 C36 C41 121.0(3) . . ?
C37 C36 C41 121.0(3) . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H15 119.1 . . ?
C36 C37 H15 119.1 . . ?
C37 C38 C33 117.7(3) . . ?
C37 C38 C40 121.8(3) . . ?
C33 C38 C40 120.5(3) . . ?
C34 C39 H16 109.5 . . ?
C34 C39 H17 109.5 . . ?
H16 C39 H17 109.5 . . ?
C34 C39 H18 109.5 . . ?
H16 C39 H18 109.5 . . ?
H17 C39 H18 109.5 . . ?
C38 C40 H19 109.5 . . ?
C38 C40 H20 109.5 . . ?
H19 C40 H20 109.5 . . ?
C38 C40 H21 109.5 . . ?
H19 C40 H21 109.5 . . ?
H20 C40 H21 109.5 . . ?
C36 C41 H22 109.5 . . ?
C36 C41 H23 109.5 . . ?
H22 C41 H23 109.5 . . ?
C36 C41 H24 109.5 . . ?
H22 C41 H24 109.5 . . ?
H23 C41 H24 109.5 . . ?
C47 C42 C43 123.1(3) . . ?
C47 C42 O2 117.4(2) . . ?
C43 C42 O2 119.3(2) . . ?
C44 C43 C42 116.9(3) . . ?
C44 C43 C48 121.7(3) . . ?
C42 C43 C48 121.3(2) . . ?
C45 C44 C43 122.4(3) . . ?
C45 C44 H25 118.8 . . ?
C43 C44 H25 118.8 . . ?
C46 C45 C44 117.7(3) . . ?
C46 C45 C50 121.0(3) . . ?
C44 C45 C50 121.3(3) . . ?
C45 C46 C47 122.8(3) . . ?
C45 C46 H26 118.6 . . ?
C47 C46 H26 118.6 . . ?
C46 C47 C42 117.0(3) . . ?
C46 C47 C49 121.9(3) . . ?
C42 C47 C49 121.1(3) . . ?
C43 C48 H27 109.5 . . ?
C43 C48 H28 109.5 . . ?
H27 C48 H28 109.5 . . ?
C43 C48 H29 109.5 . . ?
H27 C48 H29 109.5 . . ?
H28 C48 H29 109.5 . . ?
C47 C49 H30 109.5 . . ?
C47 C49 H31 109.5 . . ?
H30 C49 H31 109.5 . . ?
C47 C49 H32 109.5 . . ?
H30 C49 H32 109.5 . . ?
H31 C49 H32 109.5 . . ?
C45 C50 H33 109.5 . . ?
C45 C50 H34 109.5 . . ?
H33 C50 H34 109.5 . . ?
C45 C50 H35 109.5 . . ?
H33 C50 H35 109.5 . . ?
H34 C50 H35 109.5 . . ?
C51 B2 C69 119.8(3) . . ?
C51 B2 C65 120.8(3) . . ?
C69 B2 C65 119.3(3) . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H40 119.3 . . ?
C58 C59 H40 119.3 . . ?
C59 C60 C61 121.3(3) . . ?
C59 C60 H41 119.4 . . ?
C61 C60 H41 119.4 . . ?
C62 C61 C66 117.6(3) . . ?
C62 C61 C60 123.3(3) . . ?
C66 C61 C60 119.0(3) . . ?
C63 C62 C61 123.0(3) . . ?
C63 C62 H42 118.5 . . ?
C61 C62 H42 118.5 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H43 119.8 . . ?
C64 C63 H43 119.8 . . ?
C65 C64 C63 117.3(3) . . ?
C65 C64 C71 119.4(2) . . ?
C63 C64 C71 123.3(3) . . ?
C64 C65 C66 122.4(2) . . ?
C64 C65 B2 120.0(3) . . ?
C66 C65 B2 117.6(3) . . ?
C61 C66 C65 119.2(3) . . ?
C61 C66 C67 120.1(3) . . ?
C65 C66 C67 120.8(2) . . ?
C58 C67 C66 119.3(2) . . ?
C58 C67 C68 118.2(3) . . ?
C66 C67 C68 122.5(2) . . ?
C55 C68 C51 119.7(2) . . ?
C55 C68 C67 120.3(3) . . ?
C51 C68 C67 120.0(3) . . ?
C82 C69 C70 122.8(3) . . ?
C82 C69 B2 118.4(3) . . ?
C70 C69 B2 118.7(2) . . ?
C69 C70 C75 118.5(2) . . ?
C69 C70 C71 121.4(2) . . ?
C75 C70 C71 120.1(3) . . ?
C72 C71 C70 116.7(3) . . ?
C72 C71 C64 122.2(2) . . ?
C70 C71 C64 121.1(3) . . ?
C71 C72 C73 123.2(3) . . ?
C71 C72 H44 118.4 . . ?
C73 C72 H44 118.4 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H45 119.9 . . ?
C72 C73 H45 119.9 . . ?
C73 C74 O4 124.2(3) . . ?
C73 C74 C75 120.7(3) . . ?
O4 C74 C75 115.0(2) . . ?
C76 C75 C74 122.2(3) . . ?
C76 C75 C70 118.8(3) . . ?
C74 C75 C70 118.9(2) . . ?
C77 C76 C75 122.4(3) . . ?
C77 C76 H46 118.8 . . ?
C75 C76 H46 118.8 . . ?
C76 C77 C82 119.8(2) . . ?
C76 C77 C78 121.6(3) . . ?
C82 C77 C78 118.7(2) . . ?
C79 C78 O3 125.3(2) . . ?
C79 C78 C77 120.0(2) . . ?
O3 C78 C77 114.6(2) . . ?
C78 C79 C80 120.5(3) . . ?
C78 C79 H47 119.7 . . ?
C80 C79 H47 119.7 . . ?
C81 C80 C79 123.3(3) . . ?
C81 C80 H48 118.4 . . ?
C79 C80 H48 118.4 . . ?
C80 C81 C82 116.5(2) . . ?
C80 C81 C52 122.0(2) . . ?
C82 C81 C52 121.5(2) . . ?
C69 C82 C77 117.8(3) . . ?
C69 C82 C81 121.4(2) . . ?
C77 C82 C81 120.8(2) . . ?
C84 C83 C88 123.2(2) . . ?
C84 C83 O3 117.3(2) . . ?
C88 C83 O3 119.3(2) . . ?
C83 C84 C85 117.5(3) . . ?
C83 C84 C89 121.3(3) . . ?
C85 C84 C89 121.2(3) . . ?
C86 C85 C84 121.7(3) . . ?
C86 C85 H49 119.1 . . ?
C84 C85 H49 119.1 . . ?
C85 C86 C87 118.5(3) . . ?
C85 C86 C91 121.1(3) . . ?
C87 C86 C91 120.4(3) . . ?
C86 C87 C88 122.2(3) . . ?
C86 C87 H50 118.9 . . ?
C88 C87 H50 118.9 . . ?
C87 C88 C83 116.8(3) . . ?
C87 C88 C90 121.6(2) . . ?
C83 C88 C90 121.6(2) . . ?
C84 C89 H51 109.5 . . ?
C84 C89 H52 109.5 . . ?
H51 C89 H52 109.5 . . ?
C84 C89 H53 109.5 . . ?
H51 C89 H53 109.5 . . ?
H52 C89 H53 109.5 . . ?
C88 C90 H54 109.5 . . ?
C88 C90 H55 109.5 . . ?
H54 C90 H55 109.5 . . ?
C88 C90 H56 109.5 . . ?
H54 C90 H56 109.5 . . ?
H55 C90 H56 109.5 . . ?
C86 C91 H57 109.5 . . ?
C86 C91 H58 109.5 . . ?
H57 C91 H58 109.5 . . ?
C86 C91 H59 109.5 . . ?
H57 C91 H59 109.5 . . ?
H58 C91 H59 109.5 . . ?
C97 C92 C93 122.5(3) . . ?
C97 C92 O4 120.7(2) . . ?
C93 C92 O4 116.0(2) . . ?
C94 C93 C92 117.5(3) . . ?
C94 C93 C98 122.1(3) . . ?
C92 C93 C98 120.4(3) . . ?
C95 C94 C93 122.0(3) . . ?
C95 C94 H60 119.0 . . ?
C93 C94 H60 119.0 . . ?
C94 C95 C96 118.1(3) . . ?
C94 C95 C100 121.3(3) . . ?
C96 C95 C100 120.6(3) . . ?
C95 C96 C97 122.4(3) . . ?
C95 C96 H61 118.8 . . ?
C97 C96 H61 118.8 . . ?
C96 C97 C92 117.3(3) . . ?
C96 C97 C99 120.3(3) . . ?
C92 C97 C99 122.4(3) . . ?
C93 C98 H62 109.5 . . ?
C93 C98 H63 109.5 . . ?
H62 C98 H63 109.5 . . ?
C93 C98 H64 109.5 . . ?
H62 C98 H64 109.5 . . ?
H63 C98 H64 109.5 . . ?
C97 C99 H65 109.5 . . ?
C97 C99 H66 109.5 . . ?
H65 C99 H66 109.5 . . ?
C97 C99 H67 109.5 . . ?
H65 C99 H67 109.5 . . ?
H66 C99 H67 109.5 . . ?
C95 C100 H68 109.5 . . ?
C95 C100 H69 109.5 . . ?
H68 C100 H69 109.5 . . ?
C95 C100 H70 109.5 . . ?
H68 C100 H70 109.5 . . ?
H69 C100 H70 109.5 . . ?
C28 O1 C33 120.1(2) . . ?
C24 O2 C42 119.6(2) . . ?
C78 O3 C83 119.1(2) . . ?
C74 O4 C92 120.4(2) . . ?
C52 C51 C68 121.6(3) . . ?
C52 C51 B2 120.1(2) . . ?
C68 C51 B2 118.3(2) . . ?
C51 C52 C53 117.6(2) . . ?
C51 C52 C81 118.6(2) . . ?
C53 C52 C81 123.9(2) . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H36 119.5 . . ?
C52 C53 H36 119.5 . . ?
C53 C54 C55 122.3(3) . . ?
C53 C54 H37 118.8 . . ?
C55 C54 H37 118.8 . . ?
C68 C55 C54 117.8(3) . . ?
C68 C55 C56 119.6(3) . . ?
C54 C55 C56 122.5(3) . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H38 120.1 . . ?
C55 C56 H38 120.1 . . ?
C56 C57 C58 122.1(3) . . ?
C56 C57 H39 118.9 . . ?
C58 C57 H39 118.9 . . ?
C67 C58 C57 119.9(3) . . ?
C67 C58 C59 118.9(3) . . ?
C57 C58 C59 121.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 B1 C1 C2 -3.8(4) . . . . ?
C15 B1 C1 C2 -179.8(2) . . . . ?
C19 B1 C1 C18 174.4(2) . . . . ?
C15 B1 C1 C18 -1.5(4) . . . . ?
C18 C1 C2 C3 -1.3(4) . . . . ?
B1 C1 C2 C3 176.9(2) . . . . ?
C18 C1 C2 C31 179.9(2) . . . . ?
B1 C1 C2 C31 -1.9(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C31 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C18 0.2(4) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C18 C5 C6 C7 1.4(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C17 -2.4(4) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C17 C8 C9 C10 -1.8(4) . . . . ?
C7 C8 C9 C10 177.6(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C16 2.8(4) . . . . ?
C9 C10 C11 C12 -176.1(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C13 179.2(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C12 C13 C14 C21 -179.9(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C21 C14 C15 C16 178.5(2) . . . . ?
C13 C14 C15 B1 178.8(2) . . . . ?
C21 C14 C15 B1 -1.4(4) . . . . ?
C19 B1 C15 C14 2.2(4) . . . . ?
C1 B1 C15 C14 178.2(2) . . . . ?
C19 B1 C15 C16 -177.7(2) . . . . ?
C1 B1 C15 C16 -1.8(4) . . . . ?
C12 C11 C16 C15 -1.5(4) . . . . ?
C10 C11 C16 C15 179.4(2) . . . . ?
C12 C11 C16 C17 177.0(2) . . . . ?
C10 C11 C16 C17 -2.0(4) . . . . ?
C14 C15 C16 C11 2.1(4) . . . . ?
B1 C15 C16 C11 -178.0(2) . . . . ?
C14 C15 C16 C17 -176.5(2) . . . . ?
B1 C15 C16 C17 3.5(4) . . . . ?
C9 C8 C17 C18 -177.6(2) . . . . ?
C7 C8 C17 C18 3.0(4) . . . . ?
C9 C8 C17 C16 2.5(4) . . . . ?
C7 C8 C17 C16 -176.9(2) . . . . ?
C11 C16 C17 C8 -0.6(4) . . . . ?
C15 C16 C17 C8 177.9(2) . . . . ?
C11 C16 C17 C18 179.5(2) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C4 C5 C18 C1 -0.9(4) . . . . ?
C6 C5 C18 C1 179.2(2) . . . . ?
C4 C5 C18 C17 179.2(2) . . . . ?
C6 C5 C18 C17 -0.7(4) . . . . ?
C2 C1 C18 C5 1.5(4) . . . . ?
B1 C1 C18 C5 -176.8(2) . . . . ?
C2 C1 C18 C17 -178.6(2) . . . . ?
B1 C1 C18 C17 3.1(4) . . . . ?
C8 C17 C18 C5 -1.5(4) . . . . ?
C16 C17 C18 C5 178.4(2) . . . . ?
C8 C17 C18 C1 178.6(2) . . . . ?
C16 C17 C18 C1 -1.5(4) . . . . ?
C15 B1 C19 C20 -0.5(4) . . . . ?
C1 B1 C19 C20 -176.5(2) . . . . ?
C15 B1 C19 C32 -179.2(2) . . . . ?
C1 B1 C19 C32 4.8(4) . . . . ?
C32 C19 C20 C25 -2.5(4) . . . . ?
B1 C19 C20 C25 178.9(2) . . . . ?
C32 C19 C20 C21 176.7(2) . . . . ?
B1 C19 C20 C21 -1.9(4) . . . . ?
C19 C20 C21 C22 -176.3(2) . . . . ?
C25 C20 C21 C22 2.9(4) . . . . ?
C19 C20 C21 C14 2.8(4) . . . . ?
C25 C20 C21 C14 -178.0(2) . . . . ?
C15 C14 C21 C22 178.0(2) . . . . ?
C13 C14 C21 C22 -2.2(4) . . . . ?
C15 C14 C21 C20 -1.0(4) . . . . ?
C13 C14 C21 C20 178.7(2) . . . . ?
C20 C21 C22 C23 -3.9(4) . . . . ?
C14 C21 C22 C23 177.0(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 O2 -175.4(2) . . . . ?
C22 C23 C24 C25 3.6(4) . . . . ?
C23 C24 C25 C26 173.3(3) . . . . ?
O2 C24 C25 C26 -7.5(4) . . . . ?
C23 C24 C25 C20 -4.5(4) . . . . ?
O2 C24 C25 C20 174.7(2) . . . . ?
C19 C20 C25 C26 2.5(4) . . . . ?
C21 C20 C25 C26 -176.7(2) . . . . ?
C19 C20 C25 C24 -179.6(2) . . . . ?
C21 C20 C25 C24 1.2(4) . . . . ?
C24 C25 C26 C27 -177.6(2) . . . . ?
C20 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 175.6(2) . . . . ?
C25 C26 C27 C32 -2.9(4) . . . . ?
C26 C27 C28 C29 -177.0(3) . . . . ?
C32 C27 C28 C29 1.5(4) . . . . ?
C26 C27 C28 O1 3.9(4) . . . . ?
C32 C27 C28 O1 -177.7(2) . . . . ?
O1 C28 C29 C30 175.1(2) . . . . ?
C27 C28 C29 C30 -4.0(4) . . . . ?
C28 C29 C30 C31 2.2(4) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C29 C30 C31 C2 -178.1(3) . . . . ?
C1 C2 C31 C30 -173.1(3) . . . . ?
C3 C2 C31 C30 8.2(4) . . . . ?
C1 C2 C31 C32 6.8(4) . . . . ?
C3 C2 C31 C32 -172.0(2) . . . . ?
C20 C19 C32 C27 -0.1(4) . . . . ?
B1 C19 C32 C27 178.5(2) . . . . ?
C20 C19 C32 C31 -178.7(2) . . . . ?
B1 C19 C32 C31 0.0(4) . . . . ?
C26 C27 C32 C19 2.8(4) . . . . ?
C28 C27 C32 C19 -175.7(2) . . . . ?
C26 C27 C32 C31 -178.7(2) . . . . ?
C28 C27 C32 C31 2.8(4) . . . . ?
C30 C31 C32 C19 174.0(2) . . . . ?
C2 C31 C32 C19 -5.8(4) . . . . ?
C30 C31 C32 C27 -4.5(4) . . . . ?
C2 C31 C32 C27 175.7(2) . . . . ?
C38 C33 C34 C35 2.6(4) . . . . ?
O1 C33 C34 C35 172.8(2) . . . . ?
C38 C33 C34 C39 -175.3(3) . . . . ?
O1 C33 C34 C39 -5.1(4) . . . . ?
C33 C34 C35 C36 -2.7(4) . . . . ?
C39 C34 C35 C36 175.2(3) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C34 C35 C36 C41 -179.5(3) . . . . ?
C35 C36 C37 C38 2.4(4) . . . . ?
C41 C36 C37 C38 -177.8(3) . . . . ?
C36 C37 C38 C33 -2.6(4) . . . . ?
C36 C37 C38 C40 179.0(3) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
O1 C33 C38 C37 -170.6(2) . . . . ?
C34 C33 C38 C40 178.4(3) . . . . ?
O1 C33 C38 C40 7.9(4) . . . . ?
C47 C42 C43 C44 1.4(4) . . . . ?
O2 C42 C43 C44 176.2(2) . . . . ?
C47 C42 C43 C48 -177.2(3) . . . . ?
O2 C42 C43 C48 -2.4(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C48 C43 C44 C45 177.3(3) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C43 C44 C45 C50 -179.3(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C50 C45 C46 C47 -179.4(3) . . . . ?
C45 C46 C47 C42 -1.0(5) . . . . ?
C45 C46 C47 C49 179.5(3) . . . . ?
C43 C42 C47 C46 -0.3(4) . . . . ?
O2 C42 C47 C46 -175.2(2) . . . . ?
C43 C42 C47 C49 179.2(3) . . . . ?
O2 C42 C47 C49 4.3(4) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C60 C61 C62 -178.2(3) . . . . ?
C59 C60 C61 C66 0.4(4) . . . . ?
C66 C61 C62 C63 0.3(4) . . . . ?
C60 C61 C62 C63 178.9(3) . . . . ?
C61 C62 C63 C64 0.2(4) . . . . ?
C62 C63 C64 C65 -0.8(4) . . . . ?
C62 C63 C64 C71 179.8(2) . . . . ?
C63 C64 C65 C66 0.8(4) . . . . ?
C71 C64 C65 C66 -179.7(2) . . . . ?
C63 C64 C65 B2 -178.3(2) . . . . ?
C71 C64 C65 B2 1.2(4) . . . . ?
C51 B2 C65 C64 179.9(2) . . . . ?
C69 B2 C65 C64 1.2(4) . . . . ?
C51 B2 C65 C66 0.8(4) . . . . ?
C69 B2 C65 C66 -177.9(2) . . . . ?
C62 C61 C66 C65 -0.2(4) . . . . ?
C60 C61 C66 C65 -178.9(2) . . . . ?
C62 C61 C66 C67 178.2(2) . . . . ?
C60 C61 C66 C67 -0.5(4) . . . . ?
C64 C65 C66 C61 -0.3(4) . . . . ?
B2 C65 C66 C61 178.8(2) . . . . ?
C64 C65 C66 C67 -178.8(2) . . . . ?
B2 C65 C66 C67 0.3(4) . . . . ?
C61 C66 C67 C58 0.2(4) . . . . ?
C65 C66 C67 C58 178.7(2) . . . . ?
C61 C66 C67 C68 -179.1(2) . . . . ?
C65 C66 C67 C68 -0.6(4) . . . . ?
C58 C67 C68 C55 -0.5(4) . . . . ?
C66 C67 C68 C55 178.8(2) . . . . ?
C58 C67 C68 C51 -179.5(2) . . . . ?
C66 C67 C68 C51 -0.2(4) . . . . ?
C51 B2 C69 C82 2.3(4) . . . . ?
C65 B2 C69 C82 -178.9(2) . . . . ?
C51 B2 C69 C70 -179.8(2) . . . . ?
C65 B2 C69 C70 -1.0(4) . . . . ?
C82 C69 C70 C75 -1.4(4) . . . . ?
B2 C69 C70 C75 -179.2(2) . . . . ?
C82 C69 C70 C71 176.3(2) . . . . ?
B2 C69 C70 C71 -1.5(4) . . . . ?
C69 C70 C71 C72 -174.8(2) . . . . ?
C75 C70 C71 C72 2.8(4) . . . . ?
C69 C70 C71 C64 4.0(4) . . . . ?
C75 C70 C71 C64 -178.4(2) . . . . ?
C65 C64 C71 C72 174.9(2) . . . . ?
C63 C64 C71 C72 -5.6(4) . . . . ?
C65 C64 C71 C70 -3.8(4) . . . . ?
C63 C64 C71 C70 175.6(2) . . . . ?
C70 C71 C72 C73 -1.9(4) . . . . ?
C64 C71 C72 C73 179.3(3) . . . . ?
C71 C72 C73 C74 -0.7(4) . . . . ?
C72 C73 C74 O4 -176.2(2) . . . . ?
C72 C73 C74 C75 2.5(4) . . . . ?
C73 C74 C75 C76 174.7(3) . . . . ?
O4 C74 C75 C76 -6.5(4) . . . . ?
C73 C74 C75 C70 -1.5(4) . . . . ?
O4 C74 C75 C70 177.3(2) . . . . ?
C69 C70 C75 C76 0.1(4) . . . . ?
C71 C70 C75 C76 -177.5(2) . . . . ?
C69 C70 C75 C74 176.4(2) . . . . ?
C71 C70 C75 C74 -1.2(4) . . . . ?
C74 C75 C76 C77 -175.1(2) . . . . ?
C70 C75 C76 C77 1.1(4) . . . . ?
C75 C76 C77 C82 -1.1(4) . . . . ?
C75 C76 C77 C78 177.5(2) . . . . ?
C76 C77 C78 C79 -175.1(3) . . . . ?
C82 C77 C78 C79 3.5(4) . . . . ?
C76 C77 C78 O3 5.5(4) . . . . ?
C82 C77 C78 O3 -175.9(2) . . . . ?
O3 C78 C79 C80 175.5(2) . . . . ?
C77 C78 C79 C80 -3.9(4) . . . . ?
C78 C79 C80 C81 0.7(4) . . . . ?
C79 C80 C81 C82 2.7(4) . . . . ?
C79 C80 C81 C52 -177.7(2) . . . . ?
C70 C69 C82 C77 1.4(4) . . . . ?
B2 C69 C82 C77 179.2(2) . . . . ?
C70 C69 C82 C81 -177.3(2) . . . . ?
B2 C69 C82 C81 0.5(4) . . . . ?
C76 C77 C82 C69 -0.2(4) . . . . ?
C78 C77 C82 C69 -178.8(2) . . . . ?
C76 C77 C82 C81 178.6(2) . . . . ?
C78 C77 C82 C81 -0.1(4) . . . . ?
C80 C81 C82 C69 175.8(2) . . . . ?
C52 C81 C82 C69 -3.9(4) . . . . ?
C80 C81 C82 C77 -2.9(4) . . . . ?
C52 C81 C82 C77 177.4(2) . . . . ?
C88 C83 C84 C85 1.4(4) . . . . ?
O3 C83 C84 C85 175.9(2) . . . . ?
C88 C83 C84 C89 -177.6(3) . . . . ?
O3 C83 C84 C89 -3.0(4) . . . . ?
C83 C84 C85 C86 1.2(4) . . . . ?
C89 C84 C85 C86 -179.9(3) . . . . ?
C84 C85 C86 C87 -2.4(4) . . . . ?
C84 C85 C86 C91 177.4(3) . . . . ?
C85 C86 C87 C88 1.2(4) . . . . ?
C91 C86 C87 C88 -178.6(3) . . . . ?
C86 C87 C88 C83 1.2(4) . . . . ?
C86 C87 C88 C90 -177.4(3) . . . . ?
C84 C83 C88 C87 -2.5(4) . . . . ?
O3 C83 C88 C87 -176.9(2) . . . . ?
C84 C83 C88 C90 176.1(3) . . . . ?
O3 C83 C88 C90 1.6(4) . . . . ?
C97 C92 C93 C94 -1.2(4) . . . . ?
O4 C92 C93 C94 168.8(2) . . . . ?
C97 C92 C93 C98 -179.8(3) . . . . ?
O4 C92 C93 C98 -9.8(4) . . . . ?
C92 C93 C94 C95 2.5(4) . . . . ?
C98 C93 C94 C95 -178.9(3) . . . . ?
C93 C94 C95 C96 -0.8(4) . . . . ?
C93 C94 C95 C100 178.9(3) . . . . ?
C94 C95 C96 C97 -2.3(4) . . . . ?
C100 C95 C96 C97 178.0(3) . . . . ?
C95 C96 C97 C92 3.4(4) . . . . ?
C95 C96 C97 C99 -174.0(3) . . . . ?
C93 C92 C97 C96 -1.6(4) . . . . ?
O4 C92 C97 C96 -171.2(2) . . . . ?
C93 C92 C97 C99 175.7(3) . . . . ?
O4 C92 C97 C99 6.2(4) . . . . ?
C29 C28 O1 C33 33.9(4) . . . . ?
C27 C28 O1 C33 -147.0(2) . . . . ?
C34 C33 O1 C28 67.4(3) . . . . ?
C38 C33 O1 C28 -121.8(3) . . . . ?
C23 C24 O2 C42 -22.7(4) . . . . ?
C25 C24 O2 C42 158.2(2) . . . . ?
C47 C42 O2 C24 -94.6(3) . . . . ?
C43 C42 O2 C24 90.3(3) . . . . ?
C79 C78 O3 C83 17.3(4) . . . . ?
C77 C78 O3 C83 -163.3(2) . . . . ?
C84 C83 O3 C78 96.3(3) . . . . ?
C88 C83 O3 C78 -88.9(3) . . . . ?
C73 C74 O4 C92 -42.5(4) . . . . ?
C75 C74 O4 C92 138.8(2) . . . . ?
C97 C92 O4 C74 -63.7(3) . . . . ?
C93 C92 O4 C74 126.1(3) . . . . ?
C55 C68 C51 C52 1.2(4) . . . . ?
C67 C68 C51 C52 -179.9(2) . . . . ?
C55 C68 C51 B2 -177.7(2) . . . . ?
C67 C68 C51 B2 1.3(4) . . . . ?
C69 B2 C51 C52 -1.8(4) . . . . ?
C65 B2 C51 C52 179.5(2) . . . . ?
C69 B2 C51 C68 177.1(2) . . . . ?
C65 B2 C51 C68 -1.6(4) . . . . ?
C68 C51 C52 C53 -1.1(4) . . . . ?
B2 C51 C52 C53 177.7(2) . . . . ?
C68 C51 C52 C81 179.7(2) . . . . ?
B2 C51 C52 C81 -1.5(4) . . . . ?
C80 C81 C52 C51 -175.3(2) . . . . ?
C82 C81 C52 C51 4.4(4) . . . . ?
C80 C81 C52 C53 5.6(4) . . . . ?
C82 C81 C52 C53 -174.8(2) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C81 C52 C53 C54 179.6(2) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C51 C68 C55 C54 -0.5(4) . . . . ?
C67 C68 C55 C54 -179.4(2) . . . . ?
C51 C68 C55 C56 179.4(2) . . . . ?
C67 C68 C55 C56 0.4(4) . . . . ?
C53 C54 C55 C68 -0.2(4) . . . . ?
C53 C54 C55 C56 179.9(3) . . . . ?
C68 C55 C56 C57 0.1(4) . . . . ?
C54 C55 C56 C57 179.9(3) . . . . ?
C55 C56 C57 C58 -0.5(4) . . . . ?
C66 C67 C58 C57 -179.1(2) . . . . ?
C68 C67 C58 C57 0.2(4) . . . . ?
C66 C67 C58 C59 0.1(4) . . . . ?
C68 C67 C58 C59 179.4(2) . . . . ?
C56 C57 C58 C67 0.3(4) . . . . ?
C56 C57 C58 C59 -178.9(3) . . . . ?
C60 C59 C58 C67 -0.2(4) . . . . ?
C60 C59 C58 C57 179.1(3) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048



