# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa3349
_database_code_depnum_ccdc_archive 'CCDC 2247211'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_wa3349              
;
PROBLEM: Hirshfeld Test Diff for    C17      --C18      .        7.3 s.u.  
RESPONSE: These atoms belong to the terminal t-Bu group.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H69 B2 K O2'
_chemical_formula_sum            'C50 H69 B2 K O2'
_chemical_formula_weight         762.77

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'
K K 0.2009 0.2494 '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                   9.5248(4)
_cell_length_b                   27.3332(15)
_cell_length_c                   17.6167(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.785(5)
_cell_angle_gamma                90
_cell_volume                     4584.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3827
_cell_measurement_theta_min      2.3040
_cell_measurement_theta_max      26.9270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.68482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            28566
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9347
_reflns_number_gt                6058
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0749P)²+0.6054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9347
_refine_ls_number_parameters     542
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.017
_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 0.3519(2) 0.70984(9) 0.84699(14) 0.0243(5) Uani 1 1 d . . . . .
B2 B 0.2366(2) 0.72078(9) 0.72443(15) 0.0257(5) Uani 1 1 d . . . . .
H1 H 0.354(2) 0.7100(7) 0.7690(12) 0.020(5) Uiso 1 1 d . . . . .
C1 C 0.2041(2) 0.73590(8) 0.86010(12) 0.0245(5) Uani 1 1 d . . . . .
H1A H 0.160658 0.724112 0.907055 0.029 Uiso 1 1 calc R U . . .
H1B H 0.213683 0.771942 0.862311 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1190(2) 0.71935(8) 0.78806(12) 0.0253(5) Uani 1 1 d . . . . .
H2A H 0.041053 0.742237 0.775687 0.030 Uiso 1 1 calc R U . . .
H2B H 0.080696 0.685964 0.794163 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5088(2) 0.72991(8) 0.86579(12) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.5981(2) 0.68944(8) 0.88045(12) 0.0244(5) Uani 1 1 d . . . . .
C13 C 0.7415(2) 0.69624(8) 0.88962(14) 0.0310(5) Uani 1 1 d . . . . .
H13 H 0.801944 0.668851 0.896623 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7970(2) 0.74324(8) 0.88858(14) 0.0312(5) Uani 1 1 d . . . . .
H14 H 0.895759 0.747374 0.894548 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7128(2) 0.78428(8) 0.87911(13) 0.0280(5) Uani 1 1 d . . . . .
C16 C 0.5681(2) 0.77643(8) 0.86606(12) 0.0256(5) Uani 1 1 d . . . . .
H16 H 0.508716 0.803882 0.857115 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7732(2) 0.83636(9) 0.88283(16) 0.0381(6) Uani 1 1 d . . . . .
C18 C 0.7503(5) 0.86029(14) 0.8054(3) 0.0980(15) Uani 1 1 d . . . . .
H18A H 0.803135 0.842347 0.767461 0.147 Uiso 1 1 calc R U . . .
H18B H 0.782964 0.894269 0.807662 0.147 Uiso 1 1 calc R U . . .
H18C H 0.650032 0.859645 0.791080 0.147 Uiso 1 1 calc R U . . .
C19 C 0.6964(4) 0.86588(13) 0.9401(3) 0.0910(15) Uani 1 1 d . . . . .
H19A H 0.596957 0.868205 0.924418 0.136 Uiso 1 1 calc R U . . .
H19B H 0.737007 0.898778 0.943334 0.136 Uiso 1 1 calc R U . . .
H19C H 0.704971 0.849940 0.989814 0.136 Uiso 1 1 calc R U . . .
C20 C 0.9281(3) 0.83766(12) 0.9015(3) 0.0992(17) Uani 1 1 d . . . . .
H20A H 0.946440 0.822901 0.951564 0.149 Uiso 1 1 calc R U . . .
H20B H 0.960723 0.871674 0.902145 0.149 Uiso 1 1 calc R U . . .
H20C H 0.978339 0.819262 0.863089 0.149 Uiso 1 1 calc R U . . .
C21 C 0.3736(2) 0.65295(8) 0.86611(12) 0.0237(5) Uani 1 1 d . . . . .
C22 C 0.5155(2) 0.64368(8) 0.88452(12) 0.0248(5) Uani 1 1 d . . . . .
C23 C 0.5585(2) 0.59727(8) 0.90688(14) 0.0321(5) Uani 1 1 d . . . . .
H23 H 0.654708 0.590908 0.918762 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4595(2) 0.56011(8) 0.91176(14) 0.0324(5) Uani 1 1 d . . . . .
H24 H 0.489631 0.528444 0.927397 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3178(2) 0.56789(8) 0.89445(13) 0.0278(5) Uani 1 1 d . . . . .
C26 C 0.2785(2) 0.61485(8) 0.87102(13) 0.0277(5) Uani 1 1 d . . . . .
H26 H 0.182595 0.620918 0.857896 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2090(2) 0.52703(8) 0.89791(14) 0.0339(5) Uani 1 1 d . . . . .
C28 C 0.0678(2) 0.54654(9) 0.92466(18) 0.0450(7) Uani 1 1 d . . . . .
H28A H 0.081469 0.562343 0.974272 0.067 Uiso 1 1 calc R U . . .
H28B H 0.001470 0.519334 0.928989 0.067 Uiso 1 1 calc R U . . .
H28C H 0.030172 0.570392 0.887805 0.067 Uiso 1 1 calc R U . . .
C29 C 0.1863(3) 0.50548(11) 0.81817(18) 0.0543(8) Uani 1 1 d . . . . .
H29A H 0.151946 0.531105 0.783397 0.082 Uiso 1 1 calc R U . . .
H29B H 0.117043 0.479021 0.819767 0.082 Uiso 1 1 calc R U . . .
H29C H 0.275411 0.492548 0.800361 0.082 Uiso 1 1 calc R U . . .
C30 C 0.2552(3) 0.48630(9) 0.95288(18) 0.0473(7) Uani 1 1 d . . . . .
H30A H 0.338082 0.469789 0.933515 0.071 Uiso 1 1 calc R U . . .
H30B H 0.178710 0.462604 0.957481 0.071 Uiso 1 1 calc R U . . .
H30C H 0.278307 0.500447 1.002837 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2801(2) 0.77226(8) 0.68735(13) 0.0260(5) Uani 1 1 d . . . . .
C32 C 0.3162(2) 0.76440(8) 0.61155(13) 0.0283(5) Uani 1 1 d . . . . .
C33 C 0.3565(2) 0.80318(9) 0.56608(14) 0.0349(6) Uani 1 1 d . . . . .
H33 H 0.383444 0.797549 0.515346 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3569(2) 0.84991(9) 0.59552(15) 0.0377(6) Uani 1 1 d . . . . .
H34 H 0.383603 0.876344 0.564072 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3193(2) 0.85973(8) 0.66995(14) 0.0324(5) Uani 1 1 d . . . . .
C36 C 0.2822(2) 0.81981(8) 0.71490(14) 0.0293(5) Uani 1 1 d . . . . .
H36 H 0.257685 0.825479 0.766010 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3123(3) 0.91214(9) 0.69985(16) 0.0403(6) Uani 1 1 d D . . . .
C38A C 0.1915(6) 0.93797(18) 0.6605(4) 0.089(2) Uani 0.78 1 d D . P A 1
H38A H 0.192469 0.972588 0.674952 0.133 Uiso 0.78 1 calc R U P A 1
H38B H 0.103033 0.923029 0.675406 0.133 Uiso 0.78 1 calc R U P A 1
H38C H 0.200265 0.935150 0.605367 0.133 Uiso 0.78 1 calc R U P A 1
C39A C 0.4486(4) 0.93912(14) 0.6813(3) 0.0682(13) Uani 0.78 1 d D . P A 1
H39A H 0.459949 0.939340 0.626200 0.102 Uiso 0.78 1 calc R U P A 1
H39B H 0.528788 0.922386 0.705949 0.102 Uiso 0.78 1 calc R U P A 1
H39C H 0.443997 0.972853 0.699919 0.102 Uiso 0.78 1 calc R U P A 1
C40A C 0.3001(6) 0.91467(14) 0.7841(2) 0.0686(13) Uani 0.78 1 d D . P A 1
H40A H 0.304056 0.948920 0.800494 0.103 Uiso 0.78 1 calc R U P A 1
H40B H 0.377686 0.896475 0.808638 0.103 Uiso 0.78 1 calc R U P A 1
H40C H 0.210495 0.900279 0.798470 0.103 Uiso 0.78 1 calc R U P A 1
C38B C 0.291(2) 0.9520(6) 0.6402(10) 0.078(5) Uani 0.22 1 d D U P A 2
H38D H 0.224990 0.940308 0.600186 0.117 Uiso 0.22 1 calc R U P A 2
H38E H 0.380806 0.959991 0.617949 0.117 Uiso 0.22 1 calc R U P A 2
H38F H 0.251981 0.981246 0.663924 0.117 Uiso 0.22 1 calc R U P A 2
C39B C 0.427(2) 0.9251(7) 0.7563(13) 0.098(6) Uani 0.22 1 d D U P A 2
H39D H 0.408121 0.957515 0.777623 0.147 Uiso 0.22 1 calc R U P A 2
H39E H 0.516957 0.925560 0.731137 0.147 Uiso 0.22 1 calc R U P A 2
H39F H 0.429846 0.900791 0.797192 0.147 Uiso 0.22 1 calc R U P A 2
C40B C 0.1742(17) 0.9188(5) 0.7455(12) 0.079(5) Uani 0.22 1 d D U P A 2
H40D H 0.162821 0.953359 0.758785 0.119 Uiso 0.22 1 calc R U P A 2
H40E H 0.180473 0.899144 0.792028 0.119 Uiso 0.22 1 calc R U P A 2
H40F H 0.093146 0.908026 0.714169 0.119 Uiso 0.22 1 calc R U P A 2
C41 C 0.2533(2) 0.68475(8) 0.65324(12) 0.0266(5) Uani 1 1 d . . . . .
C42 C 0.3015(2) 0.71220(8) 0.59136(13) 0.0290(5) Uani 1 1 d . . . . .
C43 C 0.3263(2) 0.68974(9) 0.52209(14) 0.0373(6) Uani 1 1 d . . . . .
H43 H 0.358635 0.708433 0.480659 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3036(3) 0.64005(10) 0.51410(14) 0.0393(6) Uani 1 1 d . . . . .
H44 H 0.320085 0.625004 0.466598 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2569(2) 0.61128(9) 0.57393(14) 0.0342(5) Uani 1 1 d . . . . .
C46 C 0.2331(2) 0.63482(9) 0.64272(14) 0.0311(5) Uani 1 1 d . . . . .
H46 H 0.201753 0.615875 0.684104 0.037 Uiso 1 1 calc R U . . .
C47 C 0.2359(3) 0.55595(10) 0.56513(16) 0.0454(7) Uani 1 1 d . . . . .
C48 C 0.0858(3) 0.54209(12) 0.5880(2) 0.0688(10) Uani 1 1 d . . . . .
H48A H 0.073005 0.550842 0.641239 0.103 Uiso 1 1 calc R U . . .
H48B H 0.071909 0.506801 0.581366 0.103 Uiso 1 1 calc R U . . .
H48C H 0.017250 0.559830 0.555743 0.103 Uiso 1 1 calc R U . . .
C49 C 0.3397(3) 0.52897(11) 0.6177(2) 0.0627(9) Uani 1 1 d . . . . .
H49A H 0.435174 0.533651 0.599862 0.094 Uiso 1 1 calc R U . . .
H49B H 0.317050 0.493993 0.617655 0.094 Uiso 1 1 calc R U . . .
H49C H 0.333527 0.541916 0.669357 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2534(4) 0.53789(13) 0.4841(2) 0.0758(11) Uani 1 1 d . . . . .
H50A H 0.188061 0.555457 0.449793 0.114 Uiso 1 1 calc R U . . .
H50B H 0.233363 0.502745 0.481604 0.114 Uiso 1 1 calc R U . . .
H50C H 0.349995 0.543839 0.468928 0.114 Uiso 1 1 calc R U . . .
K1 K 0.59162(5) 0.73949(2) 0.69981(3) 0.04678(19) Uani 1 1 d . . . . .
O1 O 0.70655(19) 0.65643(8) 0.66658(14) 0.0637(6) Uani 1 1 d . . . . .
C11T C 0.8422(3) 0.64032(15) 0.6881(3) 0.0824(12) Uani 1 1 d . . . . .
H11A H 0.892435 0.665591 0.718679 0.099 Uiso 1 1 calc R U . . .
H11B H 0.897332 0.632899 0.642809 0.099 Uiso 1 1 calc R U . . .
C12T C 0.8211(4) 0.59559(16) 0.7337(2) 0.0836(12) Uani 1 1 d . . . . .
H12A H 0.807817 0.603669 0.787791 0.100 Uiso 1 1 calc R U . . .
H12B H 0.901657 0.572922 0.729888 0.100 Uiso 1 1 calc R U . . .
C13T C 0.6896(5) 0.57395(14) 0.6978(3) 0.0915(13) Uani 1 1 d . . . . .
H13A H 0.712958 0.549216 0.659156 0.110 Uiso 1 1 calc R U . . .
H13B H 0.631471 0.558332 0.736646 0.110 Uiso 1 1 calc R U . . .
C14T C 0.6166(4) 0.61505(13) 0.6631(3) 0.0898(14) Uani 1 1 d . . . . .
H14A H 0.590642 0.607419 0.609597 0.108 Uiso 1 1 calc R U . . .
H14B H 0.529540 0.621947 0.690456 0.108 Uiso 1 1 calc R U . . .
O2 O 0.7771(2) 0.79034(9) 0.62970(13) 0.0664(6) Uani 1 1 d . . . . .
C21T C 0.7429(3) 0.83423(13) 0.59071(19) 0.0658(9) Uani 1 1 d . . . . .
H21A H 0.688056 0.856236 0.623185 0.079 Uiso 1 1 calc R U . . .
H21B H 0.686914 0.827228 0.543665 0.079 Uiso 1 1 calc R U . . .
C22T C 0.8779(4) 0.85668(11) 0.5727(2) 0.0674(9) Uani 1 1 d . . . . .
H22A H 0.911080 0.878708 0.614100 0.081 Uiso 1 1 calc R U . . .
H22B H 0.869785 0.875592 0.524836 0.081 Uiso 1 1 calc R U . . .
C23T C 0.9755(3) 0.81407(11) 0.56466(19) 0.0536(8) Uani 1 1 d . . . . .
H23A H 0.987070 0.805896 0.510463 0.064 Uiso 1 1 calc R U . . .
H23B H 1.068951 0.821462 0.588088 0.064 Uiso 1 1 calc R U . . .
C24T C 0.9084(4) 0.77364(14) 0.6044(3) 0.0887(14) Uani 1 1 d . . . . .
H24A H 0.894624 0.745429 0.569772 0.106 Uiso 1 1 calc R U . . .
H24B H 0.968452 0.763053 0.648299 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.601(3) . ?
B1 C21 1.603(3) . ?
B1 C11 1.617(3) . ?
B1 H1 1.38(2) . ?
B2 C41 1.606(3) . ?
B2 C2 1.610(3) . ?
B2 C31 1.611(3) . ?
B2 K1 3.460(2) . ?
B2 H1 1.38(2) . ?
C1 C2 1.552(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.391(3) . ?
C11 C12 1.414(3) . ?
C11 K1 3.063(2) . ?
C12 C13 1.383(3) . ?
C12 C22 1.480(3) . ?
C12 K1 3.463(2) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(3) . ?
C15 C17 1.536(3) . ?
C16 K1 3.113(2) . ?
C16 H16 0.9500 . ?
C17 C19 1.499(4) . ?
C17 C20 1.503(4) . ?
C17 C18 1.523(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.384(3) . ?
C21 C22 1.404(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 C27 1.526(3) . ?
C26 H26 0.9500 . ?
C27 C30 1.531(3) . ?
C27 C29 1.532(4) . ?
C27 C28 1.535(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.387(3) . ?
C31 C32 1.406(3) . ?
C31 K1 3.101(2) . ?
C32 C33 1.390(3) . ?
C32 C42 1.476(3) . ?
C32 K1 3.083(2) . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(3) . ?
C35 C37 1.528(4) . ?
C36 H36 0.9500 . ?
C37 C40A 1.494(5) . ?
C37 C39B 1.494(12) . ?
C37 C38A 1.501(5) . ?
C37 C38B 1.523(11) . ?
C37 C39A 1.537(4) . ?
C37 C40B 1.574(12) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C46 1.390(3) . ?
C41 C42 1.412(3) . ?
C42 C43 1.393(3) . ?
C42 K1 3.393(2) . ?
C43 C44 1.382(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 C47 1.533(4) . ?
C46 H46 0.9500 . ?
C47 C49 1.524(4) . ?
C47 C50 1.524(4) . ?
C47 C48 1.544(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
K1 O2 2.591(2) . ?
K1 O1 2.595(2) . ?
K1 H1 2.73(2) . ?
O1 C11T 1.406(4) . ?
O1 C14T 1.419(4) . ?
C11T C12T 1.480(5) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T C13T 1.506(5) . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
C13T C14T 1.446(5) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
O2 C21T 1.415(4) . ?
O2 C24T 1.416(4) . ?
C21T C22T 1.468(5) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C22T C23T 1.500(4) . ?
C22T H22A 0.9900 . ?
C22T H22B 0.9900 . ?
C23T C24T 1.466(4) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C24T H24A 0.9900 . ?
C24T H24B 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
C1 B1 C21 120.63(18) . . ?
C1 B1 C11 129.12(19) . . ?
C21 B1 C11 100.01(16) . . ?
C1 B1 H1 100.5(8) . . ?
C21 B1 H1 102.0(8) . . ?
C11 B1 H1 99.3(8) . . ?
C41 B2 C2 128.07(19) . . ?
C41 B2 C31 100.72(19) . . ?
C2 B2 C31 119.78(19) . . ?
C41 B2 K1 82.65(12) . . ?
C2 B2 K1 142.64(14) . . ?
C31 B2 K1 63.62(10) . . ?
C41 B2 H1 102.5(9) . . ?
C2 B2 H1 99.6(9) . . ?
C31 B2 H1 101.8(9) . . ?
K1 B2 H1 47.5(9) . . ?
C2 C1 B1 101.02(17) . . ?
C2 C1 H1A 111.6 . . ?
B1 C1 H1A 111.6 . . ?
C2 C1 H1B 111.6 . . ?
B1 C1 H1B 111.6 . . ?
H1A C1 H1B 109.4 . . ?
C1 C2 B2 101.87(16) . . ?
C1 C2 H2A 111.4 . . ?
B2 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
B2 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C16 C11 C12 118.21(19) . . ?
C16 C11 B1 133.11(19) . . ?
C12 C11 B1 108.59(18) . . ?
C16 C11 K1 78.97(13) . . ?
C12 C11 K1 94.01(13) . . ?
B1 C11 K1 95.59(12) . . ?
C13 C12 C11 120.15(19) . . ?
C13 C12 C22 129.21(19) . . ?
C11 C12 C22 110.64(18) . . ?
C13 C12 K1 92.50(14) . . ?
C11 C12 K1 61.95(12) . . ?
C22 C12 K1 112.59(13) . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 122.1(2) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 C17 122.03(19) . . ?
C16 C15 C17 120.80(19) . . ?
C11 C16 C15 122.38(19) . . ?
C11 C16 K1 75.01(12) . . ?
C15 C16 K1 95.99(14) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
K1 C16 H16 99.2 . . ?
C19 C17 C20 109.7(3) . . ?
C19 C17 C18 108.2(3) . . ?
C20 C17 C18 107.4(3) . . ?
C19 C17 C15 109.7(2) . . ?
C20 C17 C15 113.3(2) . . ?
C18 C17 C15 108.5(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.49(19) . . ?
C26 C21 B1 131.49(19) . . ?
C22 C21 B1 109.90(18) . . ?
C23 C22 C21 120.28(19) . . ?
C23 C22 C12 129.39(19) . . ?
C21 C22 C12 110.23(18) . . ?
C22 C23 C24 119.46(19) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.04(19) . . ?
C24 C25 C27 122.34(19) . . ?
C26 C25 C27 120.59(19) . . ?
C21 C26 C25 122.7(2) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C25 C27 C30 112.05(19) . . ?
C25 C27 C29 108.7(2) . . ?
C30 C27 C29 109.3(2) . . ?
C25 C27 C28 111.14(19) . . ?
C30 C27 C28 107.2(2) . . ?
C29 C27 C28 108.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.3(2) . . ?
C36 C31 B2 132.7(2) . . ?
C32 C31 B2 108.98(19) . . ?
C36 C31 K1 104.02(13) . . ?
C32 C31 K1 76.17(12) . . ?
B2 C31 K1 88.64(12) . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 C42 128.6(2) . . ?
C31 C32 C42 110.64(19) . . ?
C33 C32 K1 102.31(14) . . ?
C31 C32 K1 77.55(12) . . ?
C42 C32 K1 88.91(12) . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.3(2) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.3(2) . . ?
C34 C35 C37 121.3(2) . . ?
C36 C35 C37 121.4(2) . . ?
C31 C36 C35 122.2(2) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C40A C37 C38A 110.8(4) . . ?
C39B C37 C38B 111.7(12) . . ?
C40A C37 C35 113.0(2) . . ?
C39B C37 C35 114.4(7) . . ?
C38A C37 C35 108.8(3) . . ?
C38B C37 C35 116.0(8) . . ?
C40A C37 C39A 106.4(3) . . ?
C38A C37 C39A 108.4(4) . . ?
C35 C37 C39A 109.3(3) . . ?
C39B C37 C40B 103.6(13) . . ?
C38B C37 C40B 99.9(10) . . ?
C35 C37 C40B 109.3(6) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C46 C41 C42 117.8(2) . . ?
C46 C41 B2 133.6(2) . . ?
C42 C41 B2 108.63(19) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 C32 128.3(2) . . ?
C41 C42 C32 111.0(2) . . ?
C43 C42 K1 115.64(14) . . ?
C41 C42 K1 87.76(13) . . ?
C32 C42 K1 65.31(11) . . ?
C44 C43 C42 119.5(2) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.9(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 117.3(2) . . ?
C46 C45 C47 121.2(2) . . ?
C44 C45 C47 121.5(2) . . ?
C41 C46 C45 122.9(2) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C49 C47 C50 108.9(3) . . ?
C49 C47 C45 109.6(2) . . ?
C50 C47 C45 113.4(2) . . ?
C49 C47 C48 108.1(3) . . ?
C50 C47 C48 107.1(2) . . ?
C45 C47 C48 109.6(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 K1 O1 93.62(7) . . ?
O2 K1 C11 134.46(7) . . ?
O1 K1 C11 105.28(7) . . ?
O2 K1 C32 102.90(7) . . ?
O1 K1 C32 115.95(7) . . ?
C11 K1 C32 105.07(6) . . ?
O2 K1 C31 118.45(7) . . ?
O1 K1 C31 130.26(6) . . ?
C11 K1 C31 79.52(6) . . ?
C32 K1 C31 26.28(6) . . ?
O2 K1 C16 110.16(7) . . ?
O1 K1 C16 122.63(7) . . ?
C11 K1 C16 26.02(5) . . ?
C32 K1 C16 108.53(6) . . ?
C31 K1 C16 82.89(6) . . ?
O2 K1 C42 113.89(7) . . ?
O1 K1 C42 91.29(6) . . ?
C11 K1 C42 106.82(6) . . ?
C32 K1 C42 25.78(6) . . ?
C31 K1 C42 42.52(6) . . ?
C16 K1 C42 121.32(6) . . ?
O2 K1 B2 145.33(7) . . ?
O1 K1 B2 108.64(6) . . ?
C11 K1 B2 65.55(6) . . ?
C32 K1 B2 43.66(6) . . ?
C31 K1 B2 27.74(6) . . ?
C16 K1 B2 80.25(6) . . ?
C42 K1 B2 41.95(6) . . ?
O2 K1 C12 131.08(6) . . ?
O1 K1 C12 82.31(7) . . ?
C11 K1 C12 24.04(5) . . ?
C32 K1 C12 122.76(6) . . ?
C31 K1 C12 99.72(6) . . ?
C16 K1 C12 42.53(5) . . ?
C42 K1 C12 114.93(5) . . ?
B2 K1 C12 79.39(5) . . ?
O2 K1 H1 163.7(4) . . ?
O1 K1 H1 101.8(4) . . ?
C11 K1 H1 46.1(4) . . ?
C32 K1 H1 65.5(4) . . ?
C31 K1 H1 46.4(4) . . ?
C16 K1 H1 65.8(4) . . ?
C42 K1 H1 60.9(4) . . ?
B2 K1 H1 21.8(4) . . ?
C12 K1 H1 57.6(4) . . ?
C11T O1 C14T 108.1(3) . . ?
C11T O1 K1 127.1(2) . . ?
C14T O1 K1 116.7(2) . . ?
O1 C11T C12T 105.4(3) . . ?
O1 C11T H11A 110.7 . . ?
C12T C11T H11A 110.7 . . ?
O1 C11T H11B 110.7 . . ?
C12T C11T H11B 110.7 . . ?
H11A C11T H11B 108.8 . . ?
C11T C12T C13T 102.8(3) . . ?
C11T C12T H12A 111.2 . . ?
C13T C12T H12A 111.2 . . ?
C11T C12T H12B 111.2 . . ?
C13T C12T H12B 111.2 . . ?
H12A C12T H12B 109.1 . . ?
C14T C13T C12T 104.8(3) . . ?
C14T C13T H13A 110.8 . . ?
C12T C13T H13A 110.8 . . ?
C14T C13T H13B 110.8 . . ?
C12T C13T H13B 110.8 . . ?
H13A C13T H13B 108.9 . . ?
O1 C14T C13T 108.6(3) . . ?
O1 C14T H14A 110.0 . . ?
C13T C14T H14A 110.0 . . ?
O1 C14T H14B 110.0 . . ?
C13T C14T H14B 110.0 . . ?
H14A C14T H14B 108.3 . . ?
C21T O2 C24T 108.2(2) . . ?
C21T O2 K1 122.39(17) . . ?
C24T O2 K1 126.8(2) . . ?
O2 C21T C22T 105.6(2) . . ?
O2 C21T H21A 110.6 . . ?
C22T C21T H21A 110.6 . . ?
O2 C21T H21B 110.6 . . ?
C22T C21T H21B 110.6 . . ?
H21A C21T H21B 108.8 . . ?
C21T C22T C23T 104.2(3) . . ?
C21T C22T H22A 110.9 . . ?
C23T C22T H22A 110.9 . . ?
C21T C22T H22B 110.9 . . ?
C23T C22T H22B 110.9 . . ?
H22A C22T H22B 108.9 . . ?
C24T C23T C22T 105.0(3) . . ?
C24T C23T H23A 110.7 . . ?
C22T C23T H23A 110.7 . . ?
C24T C23T H23B 110.7 . . ?
C22T C23T H23B 110.7 . . ?
H23A C23T H23B 108.8 . . ?
O2 C24T C23T 108.1(3) . . ?
O2 C24T H24A 110.1 . . ?
C23T C24T H24A 110.1 . . ?
O2 C24T H24B 110.1 . . ?
C23T C24T H24B 110.1 . . ?
H24A C24T H24B 108.4 . . ?

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
C21 B1 C1 C2 -79.9(2) . . . . ?
C11 B1 C1 C2 142.2(2) . . . . ?
B1 C1 C2 B2 -37.4(2) . . . . ?
C41 B2 C2 C1 144.7(2) . . . . ?
C31 B2 C2 C1 -79.2(2) . . . . ?
K1 B2 C2 C1 5.4(3) . . . . ?
C1 B1 C11 C16 -32.1(4) . . . . ?
C21 B1 C11 C16 -176.2(2) . . . . ?
C1 B1 C11 C12 151.6(2) . . . . ?
C21 B1 C11 C12 7.5(2) . . . . ?
C1 B1 C11 K1 -112.2(2) . . . . ?
C21 B1 C11 K1 103.65(14) . . . . ?
C16 C11 C12 C13 -4.3(3) . . . . ?
B1 C11 C12 C13 172.6(2) . . . . ?
K1 C11 C12 C13 75.4(2) . . . . ?
C16 C11 C12 C22 175.04(19) . . . . ?
B1 C11 C12 C22 -8.1(2) . . . . ?
K1 C11 C12 C22 -105.33(16) . . . . ?
C16 C11 C12 K1 -79.63(19) . . . . ?
B1 C11 C12 K1 97.27(16) . . . . ?
C11 C12 C13 C14 3.5(3) . . . . ?
C22 C12 C13 C14 -175.6(2) . . . . ?
K1 C12 C13 C14 62.3(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -3.6(4) . . . . ?
C13 C14 C15 C17 176.2(2) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
B1 C11 C16 C15 -174.9(2) . . . . ?
K1 C11 C16 C15 -87.6(2) . . . . ?
C12 C11 C16 K1 88.65(19) . . . . ?
B1 C11 C16 K1 -87.3(2) . . . . ?
C14 C15 C16 C11 2.8(3) . . . . ?
C17 C15 C16 C11 -177.0(2) . . . . ?
C14 C15 C16 K1 -73.2(2) . . . . ?
C17 C15 C16 K1 107.0(2) . . . . ?
C14 C15 C17 C19 -125.9(3) . . . . ?
C16 C15 C17 C19 53.9(4) . . . . ?
C14 C15 C17 C20 -3.0(4) . . . . ?
C16 C15 C17 C20 176.8(3) . . . . ?
C14 C15 C17 C18 116.1(3) . . . . ?
C16 C15 C17 C18 -64.1(3) . . . . ?
C1 B1 C21 C26 23.4(4) . . . . ?
C11 B1 C21 C26 171.5(2) . . . . ?
C1 B1 C21 C22 -152.6(2) . . . . ?
C11 B1 C21 C22 -4.5(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
B1 C21 C22 C23 176.8(2) . . . . ?
C26 C21 C22 C12 -176.4(2) . . . . ?
B1 C21 C22 C12 0.2(2) . . . . ?
C13 C12 C22 C23 8.2(4) . . . . ?
C11 C12 C22 C23 -171.0(2) . . . . ?
K1 C12 C22 C23 121.8(2) . . . . ?
C13 C12 C22 C21 -175.7(2) . . . . ?
C11 C12 C22 C21 5.1(3) . . . . ?
K1 C12 C22 C21 -62.07(19) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C12 C22 C23 C24 175.1(2) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C23 C24 C25 C27 178.6(2) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
B1 C21 C26 C25 -174.9(2) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C27 C25 C26 C21 -179.2(2) . . . . ?
C24 C25 C27 C30 25.3(3) . . . . ?
C26 C25 C27 C30 -156.9(2) . . . . ?
C24 C25 C27 C29 -95.6(3) . . . . ?
C26 C25 C27 C29 82.2(3) . . . . ?
C24 C25 C27 C28 145.2(2) . . . . ?
C26 C25 C27 C28 -37.0(3) . . . . ?
C41 B2 C31 C36 175.9(2) . . . . ?
C2 B2 C31 C36 29.7(3) . . . . ?
K1 B2 C31 C36 -107.9(2) . . . . ?
C41 B2 C31 C32 -1.3(2) . . . . ?
C2 B2 C31 C32 -147.54(19) . . . . ?
K1 B2 C31 C32 74.87(14) . . . . ?
C41 B2 C31 K1 -76.16(13) . . . . ?
C2 B2 C31 K1 137.59(17) . . . . ?
C36 C31 C32 C33 1.6(3) . . . . ?
B2 C31 C32 C33 179.28(19) . . . . ?
K1 C31 C32 C33 -97.06(19) . . . . ?
C36 C31 C32 C42 -177.29(18) . . . . ?
B2 C31 C32 C42 0.4(2) . . . . ?
K1 C31 C32 C42 84.03(15) . . . . ?
C36 C31 C32 K1 98.68(18) . . . . ?
B2 C31 C32 K1 -83.66(14) . . . . ?
C31 C32 C33 C34 -1.8(3) . . . . ?
C42 C32 C33 C34 176.9(2) . . . . ?
K1 C32 C33 C34 -84.5(2) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C33 C34 C35 C37 -176.4(2) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
B2 C31 C36 C35 -177.2(2) . . . . ?
K1 C31 C36 C35 81.5(2) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C37 C35 C36 C31 176.2(2) . . . . ?
C34 C35 C37 C40A -167.9(3) . . . . ?
C36 C35 C37 C40A 15.0(4) . . . . ?
C34 C35 C37 C39B -109.0(12) . . . . ?
C36 C35 C37 C39B 73.9(12) . . . . ?
C34 C35 C37 C38A 68.6(4) . . . . ?
C36 C35 C37 C38A -108.5(4) . . . . ?
C34 C35 C37 C38B 23.4(10) . . . . ?
C36 C35 C37 C38B -153.7(10) . . . . ?
C34 C35 C37 C39A -49.7(4) . . . . ?
C36 C35 C37 C39A 133.2(3) . . . . ?
C34 C35 C37 C40B 135.3(9) . . . . ?
C36 C35 C37 C40B -41.8(9) . . . . ?
C2 B2 C41 C46 -37.5(4) . . . . ?
C31 B2 C41 C46 -179.7(2) . . . . ?
K1 B2 C41 C46 119.0(2) . . . . ?
C2 B2 C41 C42 144.0(2) . . . . ?
C31 B2 C41 C42 1.8(2) . . . . ?
K1 B2 C41 C42 -59.49(14) . . . . ?
C46 C41 C42 C43 0.6(3) . . . . ?
B2 C41 C42 C43 179.41(19) . . . . ?
C46 C41 C42 C32 179.50(18) . . . . ?
B2 C41 C42 C32 -1.7(2) . . . . ?
C46 C41 C42 K1 -118.06(17) . . . . ?
B2 C41 C42 K1 60.70(14) . . . . ?
C33 C32 C42 C43 0.8(4) . . . . ?
C31 C32 C42 C43 179.6(2) . . . . ?
K1 C32 C42 C43 -104.1(2) . . . . ?
C33 C32 C42 C41 -177.9(2) . . . . ?
C31 C32 C42 C41 0.9(2) . . . . ?
K1 C32 C42 C41 77.14(16) . . . . ?
C33 C32 C42 K1 104.9(2) . . . . ?
C31 C32 C42 K1 -76.26(15) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C32 C42 C43 C44 -178.7(2) . . . . ?
K1 C42 C43 C44 103.5(2) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C43 C44 C45 C47 -178.3(2) . . . . ?
C42 C41 C46 C45 -0.7(3) . . . . ?
B2 C41 C46 C45 -179.1(2) . . . . ?
C44 C45 C46 C41 0.2(3) . . . . ?
C47 C45 C46 C41 178.9(2) . . . . ?
C46 C45 C47 C49 -63.6(3) . . . . ?
C44 C45 C47 C49 115.0(3) . . . . ?
C46 C45 C47 C50 174.5(2) . . . . ?
C44 C45 C47 C50 -6.9(4) . . . . ?
C46 C45 C47 C48 54.9(3) . . . . ?
C44 C45 C47 C48 -126.5(3) . . . . ?
C14T O1 C11T C12T -27.9(4) . . . . ?
K1 O1 C11T C12T 119.1(3) . . . . ?
O1 C11T C12T C13T 32.3(4) . . . . ?
C11T C12T C13T C14T -24.8(5) . . . . ?
C11T O1 C14T C13T 11.7(5) . . . . ?
K1 O1 C14T C13T -139.2(3) . . . . ?
C12T C13T C14T O1 8.9(5) . . . . ?
C24T O2 C21T C22T -28.3(4) . . . . ?
K1 O2 C21T C22T 168.8(2) . . . . ?
O2 C21T C22T C23T 29.5(4) . . . . ?
C21T C22T C23T C24T -20.0(4) . . . . ?
C21T O2 C24T C23T 15.4(4) . . . . ?
K1 O2 C24T C23T 177.3(2) . . . . ?
C22T C23T C24T O2 3.4(4) . . . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3322
_database_code_depnum_ccdc_archive 'CCDC 2247220'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_wa3322              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal scattered so weakly that we had to discard the
data beyond dmin=1 A.
;
_vrf_PLAT910_wa3322              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 B Cl Si'
_chemical_formula_sum            'C46 H58 B Cl Si'
_chemical_formula_weight         685.27

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.8879(12)
_cell_length_b                   14.446(2)
_cell_length_c                   16.292(3)
_cell_angle_alpha                115.332(15)
_cell_angle_beta                 91.157(11)
_cell_angle_gamma                102.693(11)
_cell_volume                     2034.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1088
_cell_measurement_theta_min      4.3570
_cell_measurement_theta_max      22.8170

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_T_min  0.12619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            8415
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.955
_diffrn_reflns_theta_max         20.812
_diffrn_reflns_theta_full        20.812
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4168
_reflns_number_gt                2608
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0951P)²+0.0430P] 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         4168
_refine_ls_number_parameters     511
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.06848(16) 0.88379(13) 0.42981(12) 0.0488(6) Uani 1 1 d . . . . .
Si1 Si 0.16541(17) 0.76616(13) 0.35323(12) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.4487(6) 0.7762(4) 0.4078(4) 0.0348(16) Uani 1 1 d . . . . .
C2 C 0.3212(6) 0.7905(4) 0.4292(4) 0.0336(15) Uani 1 1 d . . . . .
H2 H 0.311090 0.816843 0.492425 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5676(6) 0.8043(5) 0.4884(4) 0.0429(17) Uani 1 1 d . . . . .
C4 C 0.6992(6) 0.7800(6) 0.4496(5) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.677895 0.707024 0.401371 0.090 Uiso 1 1 calc R U . . .
H4B H 0.767612 0.788608 0.498302 0.090 Uiso 1 1 calc R U . . .
H4C H 0.738034 0.828721 0.423704 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5932(8) 0.9233(6) 0.5577(5) 0.079(3) Uani 1 1 d . . . . .
H5A H 0.614470 0.967103 0.525053 0.118 Uiso 1 1 calc R U . . .
H5B H 0.672161 0.942680 0.604210 0.118 Uiso 1 1 calc R U . . .
H5C H 0.509235 0.935060 0.587375 0.118 Uiso 1 1 calc R U . . .
C6 C 0.5187(8) 0.7391(7) 0.5371(6) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.433332 0.755020 0.563024 0.121 Uiso 1 1 calc R U . . .
H6B H 0.591410 0.755324 0.586516 0.121 Uiso 1 1 calc R U . . .
H6C H 0.499140 0.663875 0.493973 0.121 Uiso 1 1 calc R U . . .
C11 C 0.4415(6) 0.6068(4) 0.2474(4) 0.0308(16) Uani 1 1 d . . . . .
C12 C 0.5170(6) 0.5845(5) 0.1714(4) 0.0343(16) Uani 1 1 d . . . . .
C13 C 0.4985(7) 0.4832(5) 0.1066(5) 0.0476(18) Uani 1 1 d . . . . .
H13 H 0.549471 0.468039 0.055557 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4049(6) 0.4019(5) 0.1153(5) 0.0417(17) Uani 1 1 d . . . . .
H14 H 0.392277 0.331663 0.068766 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3293(6) 0.4184(4) 0.1885(4) 0.0304(15) Uani 1 1 d . . . . .
C16 C 0.3487(6) 0.5236(4) 0.2549(4) 0.0342(16) Uani 1 1 d . . . . .
H16 H 0.297670 0.538379 0.305823 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5952(6) 0.7727(5) 0.2583(4) 0.0304(15) Uani 1 1 d . . . . .
C22 C 0.6116(6) 0.6864(4) 0.1810(4) 0.0347(16) Uani 1 1 d . . . . .
C23 C 0.7119(7) 0.7001(5) 0.1262(5) 0.0470(18) Uani 1 1 d . . . . .
H23 H 0.726133 0.641004 0.074380 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7918(6) 0.8022(5) 0.1484(5) 0.0433(17) Uani 1 1 d . . . . .
H24 H 0.860252 0.811110 0.110525 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7758(6) 0.8909(4) 0.2231(4) 0.0320(16) Uani 1 1 d . . . . .
C26 C 0.6760(6) 0.8741(4) 0.2774(4) 0.0332(16) Uani 1 1 d . . . . .
H26 H 0.661926 0.933341 0.329253 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0289(6) 0.6367(5) 0.3036(4) 0.0362(16) Uani 1 1 d . . . . .
C32 C -0.0026(6) 0.6065(5) 0.2102(4) 0.0351(16) Uani 1 1 d . . . . .
C33 C -0.1163(7) 0.5200(5) 0.1609(5) 0.0448(18) Uani 1 1 d . . . . .
H33 H -0.142796 0.500424 0.098194 0.054 Uiso 1 1 calc R U . . .
C34 C -0.1908(6) 0.4626(5) 0.2022(5) 0.0447(18) Uani 1 1 d . . . . .
H34 H -0.266990 0.403980 0.166720 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1577(6) 0.4879(5) 0.2945(5) 0.0371(17) Uani 1 1 d . . . . .
C36 C -0.0481(6) 0.5778(5) 0.3439(4) 0.0414(17) Uani 1 1 d . . . . .
H36 H -0.025139 0.599548 0.407488 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1853(6) 0.7615(5) 0.2384(4) 0.0316(15) Uani 1 1 d . . . . .
C42 C 0.0842(6) 0.6745(4) 0.1739(4) 0.0314(15) Uani 1 1 d . . . . .
C43 C 0.0704(6) 0.6583(5) 0.0830(4) 0.0405(17) Uani 1 1 d . . . . .
H43 H 0.001837 0.599593 0.038765 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1583(6) 0.7289(5) 0.0575(4) 0.0403(17) Uani 1 1 d . . . . .
H44 H 0.148778 0.717131 -0.004603 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2592(5) 0.8160(4) 0.1206(4) 0.0277(15) Uani 1 1 d . . . . .
C46 C 0.2712(6) 0.8302(4) 0.2110(4) 0.0307(15) Uani 1 1 d . . . . .
H46 H 0.340236 0.888625 0.255084 0.037 Uiso 1 1 calc R U . . .
C151 C 0.2241(6) 0.3266(4) 0.1942(4) 0.0378(16) Uani 1 1 d . . . . .
C152 C 0.2686(8) 0.2242(5) 0.1493(7) 0.093(3) Uani 1 1 d . . . . .
H15A H 0.277438 0.207009 0.084853 0.139 Uiso 1 1 calc R U . . .
H15B H 0.198382 0.167051 0.152979 0.139 Uiso 1 1 calc R U . . .
H15C H 0.358925 0.232246 0.180869 0.139 Uiso 1 1 calc R U . . .
C153 C 0.2073(11) 0.3470(6) 0.2921(6) 0.106(4) Uani 1 1 d . . . . .
H15D H 0.299431 0.376545 0.328944 0.159 Uiso 1 1 calc R U . . .
H15E H 0.162123 0.280332 0.293681 0.159 Uiso 1 1 calc R U . . .
H15F H 0.149428 0.397323 0.317081 0.159 Uiso 1 1 calc R U . . .
C154 C 0.0851(7) 0.3142(7) 0.1465(7) 0.098(4) Uani 1 1 d . . . . .
H15G H 0.060514 0.382314 0.171824 0.148 Uiso 1 1 calc R U . . .
H15H H 0.013500 0.261831 0.155605 0.148 Uiso 1 1 calc R U . . .
H15I H 0.090592 0.290193 0.080813 0.148 Uiso 1 1 calc R U . . .
C251 C 0.8689(6) 0.9991(5) 0.2407(5) 0.0382(17) Uani 1 1 d . . . . .
C252 C 1.0221(6) 1.0030(5) 0.2620(5) 0.052(2) Uani 1 1 d . . . . .
H25A H 1.032584 0.987498 0.314430 0.077 Uiso 1 1 calc R U . . .
H25B H 1.080500 1.073671 0.276653 0.077 Uiso 1 1 calc R U . . .
H25C H 1.051192 0.950247 0.208547 0.077 Uiso 1 1 calc R U . . .
C253 C 0.8506(7) 1.0219(5) 0.1602(5) 0.057(2) Uani 1 1 d . . . . .
H25D H 0.882020 0.970314 0.107098 0.086 Uiso 1 1 calc R U . . .
H25E H 0.906249 1.093418 0.174894 0.086 Uiso 1 1 calc R U . . .
H25F H 0.751759 1.016868 0.145941 0.086 Uiso 1 1 calc R U . . .
C254 C 0.8311(7) 1.0886(5) 0.3248(5) 0.057(2) Uani 1 1 d . . . . .
H25G H 0.733426 1.088512 0.313265 0.086 Uiso 1 1 calc R U . . .
H25H H 0.892074 1.157043 0.335095 0.086 Uiso 1 1 calc R U . . .
H25I H 0.844059 1.076866 0.379039 0.086 Uiso 1 1 calc R U . . .
C351 C -0.2414(6) 0.4244(5) 0.3385(5) 0.0408(17) Uani 1 1 d . . . . .
C451 C 0.3503(6) 0.8909(4) 0.0887(4) 0.0323(15) Uani 1 1 d . . . . .
C452 C 0.4583(6) 0.8356(5) 0.0341(4) 0.0468(18) Uani 1 1 d . . . . .
H45A H 0.520509 0.883350 0.014825 0.070 Uiso 1 1 calc R U . . .
H45B H 0.409633 0.771047 -0.020050 0.070 Uiso 1 1 calc R U . . .
H45C H 0.513424 0.817087 0.072821 0.070 Uiso 1 1 calc R U . . .
C453 C 0.4290(7) 0.9949(5) 0.1686(4) 0.0451(18) Uani 1 1 d . . . . .
H45D H 0.493906 0.980822 0.205434 0.068 Uiso 1 1 calc R U . . .
H45E H 0.362178 1.028742 0.206724 0.068 Uiso 1 1 calc R U . . .
H45F H 0.481594 1.042076 0.144868 0.068 Uiso 1 1 calc R U . . .
C454 C 0.2627(7) 0.9185(5) 0.0274(5) 0.058(2) Uani 1 1 d . . . . .
H45G H 0.323671 0.968270 0.009570 0.087 Uiso 1 1 calc R U . . .
H45H H 0.191381 0.951033 0.061200 0.087 Uiso 1 1 calc R U . . .
H45I H 0.217119 0.853858 -0.027557 0.087 Uiso 1 1 calc R U . . .
B1 B 0.4930(6) 0.7293(5) 0.3146(5) 0.0264(17) Uani 1 1 d . . . . .
C352 C -0.1461(15) 0.4038(15) 0.3978(15) 0.045(5) Uani 0.59(2) 1 d . U P A 1
H35A H -0.086115 0.471176 0.443296 0.068 Uiso 0.59(2) 1 calc R U P A 1
H35B H -0.087828 0.359627 0.359689 0.068 Uiso 0.59(2) 1 calc R U P A 1
H35C H -0.201858 0.367029 0.429060 0.068 Uiso 0.59(2) 1 calc R U P A 1
C353 C -0.339(2) 0.4877(14) 0.3958(14) 0.060(5) Uani 0.59(2) 1 d . U P A 1
H35D H -0.394516 0.447933 0.424773 0.090 Uiso 0.59(2) 1 calc R U P A 1
H35E H -0.401095 0.500194 0.356233 0.090 Uiso 0.59(2) 1 calc R U P A 1
H35F H -0.283167 0.555759 0.443225 0.090 Uiso 0.59(2) 1 calc R U P A 1
C354 C -0.3266(19) 0.3153(12) 0.2680(10) 0.054(5) Uani 0.59(2) 1 d . U P A 1
H35G H -0.263743 0.275655 0.230497 0.081 Uiso 0.59(2) 1 calc R U P A 1
H35H H -0.394361 0.323720 0.228691 0.081 Uiso 0.59(2) 1 calc R U P A 1
H35I H -0.376384 0.276498 0.299817 0.081 Uiso 0.59(2) 1 calc R U P A 1
C355 C -0.262(5) 0.298(3) 0.271(3) 0.068(13) Uani 0.27(2) 1 d . U P A 2
H35J H -0.172999 0.285974 0.249497 0.103 Uiso 0.27(2) 1 calc R U P A 2
H35K H -0.331951 0.276488 0.218284 0.103 Uiso 0.27(2) 1 calc R U P A 2
H35L H -0.294131 0.257055 0.304645 0.103 Uiso 0.27(2) 1 calc R U P A 2
C356 C -0.168(3) 0.443(3) 0.434(2) 0.031(9) Uani 0.27(2) 1 d . U P A 2
H35M H -0.191011 0.376983 0.439722 0.047 Uiso 0.27(2) 1 calc R U P A 2
H35N H -0.200882 0.497436 0.483844 0.047 Uiso 0.27(2) 1 calc R U P A 2
H35O H -0.066336 0.466922 0.436818 0.047 Uiso 0.27(2) 1 calc R U P A 2
C357 C -0.384(3) 0.451(3) 0.354(2) 0.020(7) Uani 0.27(2) 1 d . U P A 2
H35P H -0.450161 0.393314 0.359857 0.030 Uiso 0.27(2) 1 calc R U P A 2
H35Q H -0.419860 0.459122 0.301412 0.030 Uiso 0.27(2) 1 calc R U P A 2
H35R H -0.373441 0.516886 0.409754 0.030 Uiso 0.27(2) 1 calc R U P A 2
C35A C -0.177(7) 0.357(6) 0.344(5) 0.07(2) Uani 0.141(13) 1 d . U P A 3
H35S H -0.076305 0.383805 0.347808 0.104 Uiso 0.141(13) 1 calc R U P A 3
H35T H -0.209750 0.288706 0.290027 0.104 Uiso 0.141(13) 1 calc R U P A 3
H35U H -0.197940 0.347828 0.399344 0.104 Uiso 0.141(13) 1 calc R U P A 3
C35B C -0.389(5) 0.397(6) 0.310(5) 0.053(18) Uani 0.141(13) 1 d . U P A 3
H35V H -0.421836 0.319885 0.273818 0.079 Uiso 0.141(13) 1 calc R U P A 3
H35W H -0.407349 0.432089 0.273146 0.079 Uiso 0.141(13) 1 calc R U P A 3
H35X H -0.437825 0.419348 0.364367 0.079 Uiso 0.141(13) 1 calc R U P A 3
C35C C -0.224(6) 0.512(4) 0.451(3) 0.053(17) Uani 0.141(13) 1 d . U P A 3
H35Y H -0.253897 0.473360 0.487350 0.079 Uiso 0.141(13) 1 calc R U P A 3
H H -0.281779 0.561338 0.458835 0.079 Uiso 0.141(13) 1 calc R U P A 3
HA H -0.125686 0.551387 0.472210 0.079 Uiso 0.141(13) 1 calc R U P A 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.077(2) . ?
Si1 C2 1.828(6) . ?
Si1 C41 1.859(6) . ?
Si1 C31 1.877(6) . ?
C1 C2 1.350(8) . ?
C1 B1 1.496(9) . ?
C1 C3 1.594(8) . ?
C2 H2 0.9500 . ?
C3 C6 1.485(9) . ?
C3 C4 1.504(9) . ?
C3 C5 1.560(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.395(8) . ?
C11 C12 1.413(8) . ?
C11 B1 1.585(8) . ?
C12 C13 1.357(8) . ?
C12 C22 1.502(8) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(8) . ?
C15 C151 1.533(8) . ?
C16 H16 0.9500 . ?
C21 C22 1.387(8) . ?
C21 C26 1.402(8) . ?
C21 B1 1.583(9) . ?
C22 C23 1.385(9) . ?
C23 C24 1.396(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(8) . ?
C25 C251 1.532(8) . ?
C26 H26 0.9500 . ?
C31 C36 1.396(8) . ?
C31 C32 1.399(8) . ?
C32 C33 1.399(8) . ?
C32 C42 1.484(8) . ?
C33 C34 1.382(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(8) . ?
C35 C351 1.516(8) . ?
C36 H36 0.9500 . ?
C41 C46 1.389(8) . ?
C41 C42 1.400(8) . ?
C42 C43 1.394(8) . ?
C43 C44 1.400(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(8) . ?
C45 C451 1.524(8) . ?
C46 H46 0.9500 . ?
C151 C154 1.501(8) . ?
C151 C153 1.513(10) . ?
C151 C152 1.514(8) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C251 C253 1.500(8) . ?
C251 C252 1.530(8) . ?
C251 C254 1.551(9) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C351 C35A 1.31(6) . ?
C351 C35B 1.43(5) . ?
C351 C352 1.497(15) . ?
C351 C353 1.526(15) . ?
C351 C354 1.530(14) . ?
C351 C357 1.54(3) . ?
C351 C356 1.59(3) . ?
C351 C355 1.64(4) . ?
C351 C35C 1.70(5) . ?
C451 C453 1.527(8) . ?
C451 C454 1.537(7) . ?
C451 C452 1.541(8) . ?
C452 H45A 0.9800 . ?
C452 H45B 0.9800 . ?
C452 H45C 0.9800 . ?
C453 H45D 0.9800 . ?
C453 H45E 0.9800 . ?
C453 H45F 0.9800 . ?
C454 H45G 0.9800 . ?
C454 H45H 0.9800 . ?
C454 H45I 0.9800 . ?
C352 H35A 0.9800 . ?
C352 H35B 0.9800 . ?
C352 H35C 0.9800 . ?
C353 H35D 0.9800 . ?
C353 H35E 0.9800 . ?
C353 H35F 0.9800 . ?
C354 H35G 0.9800 . ?
C354 H35H 0.9800 . ?
C354 H35I 0.9800 . ?
C355 H35J 0.9800 . ?
C355 H35K 0.9800 . ?
C355 H35L 0.9800 . ?
C356 H35M 0.9800 . ?
C356 H35N 0.9800 . ?
C356 H35O 0.9800 . ?
C357 H35P 0.9800 . ?
C357 H35Q 0.9800 . ?
C357 H35R 0.9800 . ?
C35A H35S 0.9800 . ?
C35A H35T 0.9800 . ?
C35A H35U 0.9800 . ?
C35B H35V 0.9800 . ?
C35B H35W 0.9800 . ?
C35B H35X 0.9800 . ?
C35C H35Y 0.9800 . ?
C35C H 0.9800 . ?
C35C HA 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
C2 Si1 C41 119.2(3) . . ?
C2 Si1 C31 122.2(3) . . ?
C41 Si1 C31 92.2(3) . . ?
C2 Si1 Cl1 104.3(2) . . ?
C41 Si1 Cl1 110.79(19) . . ?
C31 Si1 Cl1 107.6(2) . . ?
C2 C1 B1 127.7(5) . . ?
C2 C1 C3 118.7(6) . . ?
B1 C1 C3 113.4(5) . . ?
C1 C2 Si1 129.0(5) . . ?
C1 C2 H2 115.5 . . ?
Si1 C2 H2 115.5 . . ?
C6 C3 C4 109.1(6) . . ?
C6 C3 C5 108.5(6) . . ?
C4 C3 C5 111.2(6) . . ?
C6 C3 C1 108.8(5) . . ?
C4 C3 C1 110.0(5) . . ?
C5 C3 C1 109.1(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 119.2(5) . . ?
C16 C11 B1 132.0(6) . . ?
C12 C11 B1 108.6(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 C22 131.3(6) . . ?
C11 C12 C22 108.7(5) . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 123.1(6) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 116.7(5) . . ?
C14 C15 C151 121.4(5) . . ?
C16 C15 C151 121.8(6) . . ?
C11 C16 C15 121.3(6) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C22 C21 C26 119.2(6) . . ?
C22 C21 B1 107.7(5) . . ?
C26 C21 B1 132.7(6) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 C12 128.0(6) . . ?
C21 C22 C12 111.9(6) . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 122.9(6) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 116.7(5) . . ?
C24 C25 C251 118.4(6) . . ?
C26 C25 C251 124.9(6) . . ?
C25 C26 C21 122.2(6) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C36 C31 C32 119.9(6) . . ?
C36 C31 Si1 132.2(5) . . ?
C32 C31 Si1 107.6(4) . . ?
C33 C32 C31 118.1(6) . . ?
C33 C32 C42 125.9(6) . . ?
C31 C32 C42 115.9(5) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 122.3(6) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 116.1(6) . . ?
C34 C35 C351 121.4(6) . . ?
C36 C35 C351 122.5(6) . . ?
C31 C36 C35 122.6(6) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C46 C41 C42 119.5(5) . . ?
C46 C41 Si1 131.8(5) . . ?
C42 C41 Si1 108.5(5) . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 C32 125.1(6) . . ?
C41 C42 C32 115.3(6) . . ?
C42 C43 C44 119.5(6) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 121.7(6) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 117.6(6) . . ?
C44 C45 C451 119.2(5) . . ?
C46 C45 C451 123.3(5) . . ?
C41 C46 C45 122.0(5) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C154 C151 C153 108.5(7) . . ?
C154 C151 C152 109.6(6) . . ?
C153 C151 C152 107.1(6) . . ?
C154 C151 C15 107.9(5) . . ?
C153 C151 C15 112.2(5) . . ?
C152 C151 C15 111.6(5) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C253 C251 C252 110.2(6) . . ?
C253 C251 C25 111.2(5) . . ?
C252 C251 C25 109.9(4) . . ?
C253 C251 C254 107.4(5) . . ?
C252 C251 C254 107.3(5) . . ?
C25 C251 C254 110.7(5) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C35A C351 C35B 122(4) . . ?
C35A C351 C35 111(3) . . ?
C35B C351 C35 112(2) . . ?
C352 C351 C35 110.5(7) . . ?
C352 C351 C353 110.2(11) . . ?
C35 C351 C353 108.0(7) . . ?
C352 C351 C354 105.7(9) . . ?
C35 C351 C354 112.6(7) . . ?
C353 C351 C354 109.9(10) . . ?
C35 C351 C357 109.7(10) . . ?
C35 C351 C356 114.6(11) . . ?
C357 C351 C356 108.0(16) . . ?
C35 C351 C355 108.6(15) . . ?
C357 C351 C355 110.5(18) . . ?
C356 C351 C355 105.4(17) . . ?
C35A C351 C35C 100(4) . . ?
C35B C351 C35C 103(3) . . ?
C35 C351 C35C 104.3(17) . . ?
C45 C451 C453 112.3(5) . . ?
C45 C451 C454 111.5(5) . . ?
C453 C451 C454 107.3(5) . . ?
C45 C451 C452 108.0(4) . . ?
C453 C451 C452 108.3(5) . . ?
C454 C451 C452 109.4(5) . . ?
C451 C452 H45A 109.5 . . ?
C451 C452 H45B 109.5 . . ?
H45A C452 H45B 109.5 . . ?
C451 C452 H45C 109.5 . . ?
H45A C452 H45C 109.5 . . ?
H45B C452 H45C 109.5 . . ?
C451 C453 H45D 109.5 . . ?
C451 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C451 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C451 C454 H45G 109.5 . . ?
C451 C454 H45H 109.5 . . ?
H45G C454 H45H 109.5 . . ?
C451 C454 H45I 109.5 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C1 B1 C21 135.3(5) . . ?
C1 B1 C11 122.1(6) . . ?
C21 B1 C11 102.6(5) . . ?
C351 C352 H35A 109.5 . . ?
C351 C352 H35B 109.5 . . ?
H35A C352 H35B 109.5 . . ?
C351 C352 H35C 109.5 . . ?
H35A C352 H35C 109.5 . . ?
H35B C352 H35C 109.5 . . ?
C351 C353 H35D 109.5 . . ?
C351 C353 H35E 109.5 . . ?
H35D C353 H35E 109.5 . . ?
C351 C353 H35F 109.5 . . ?
H35D C353 H35F 109.5 . . ?
H35E C353 H35F 109.5 . . ?
C351 C354 H35G 109.5 . . ?
C351 C354 H35H 109.5 . . ?
H35G C354 H35H 109.5 . . ?
C351 C354 H35I 109.5 . . ?
H35G C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C351 C355 H35J 109.5 . . ?
C351 C355 H35K 109.5 . . ?
H35J C355 H35K 109.5 . . ?
C351 C355 H35L 109.5 . . ?
H35J C355 H35L 109.5 . . ?
H35K C355 H35L 109.5 . . ?
C351 C356 H35M 109.5 . . ?
C351 C356 H35N 109.5 . . ?
H35M C356 H35N 109.5 . . ?
C351 C356 H35O 109.5 . . ?
H35M C356 H35O 109.5 . . ?
H35N C356 H35O 109.5 . . ?
C351 C357 H35P 109.5 . . ?
C351 C357 H35Q 109.5 . . ?
H35P C357 H35Q 109.5 . . ?
C351 C357 H35R 109.5 . . ?
H35P C357 H35R 109.5 . . ?
H35Q C357 H35R 109.5 . . ?
C351 C35A H35S 109.5 . . ?
C351 C35A H35T 109.5 . . ?
H35S C35A H35T 109.5 . . ?
C351 C35A H35U 109.5 . . ?
H35S C35A H35U 109.5 . . ?
H35T C35A H35U 109.5 . . ?
C351 C35B H35V 109.5 . . ?
C351 C35B H35W 109.5 . . ?
H35V C35B H35W 109.5 . . ?
C351 C35B H35X 109.5 . . ?
H35V C35B H35X 109.5 . . ?
H35W C35B H35X 109.5 . . ?
C351 C35C H35Y 109.5 . . ?
C351 C35C H 109.5 . . ?
H35Y C35C H 109.5 . . ?
C351 C35C HA 109.5 . . ?
H35Y C35C HA 109.5 . . ?
H C35C HA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C1 C2 Si1 -4.5(9) . . . . ?
C3 C1 C2 Si1 179.9(4) . . . . ?
C41 Si1 C2 C1 -21.5(6) . . . . ?
C31 Si1 C2 C1 92.3(6) . . . . ?
Cl1 Si1 C2 C1 -145.8(5) . . . . ?
C2 C1 C3 C6 59.0(7) . . . . ?
B1 C1 C3 C6 -117.1(6) . . . . ?
C2 C1 C3 C4 178.6(5) . . . . ?
B1 C1 C3 C4 2.4(7) . . . . ?
C2 C1 C3 C5 -59.1(7) . . . . ?
B1 C1 C3 C5 124.7(6) . . . . ?
C16 C11 C12 C13 0.2(8) . . . . ?
B1 C11 C12 C13 175.6(5) . . . . ?
C16 C11 C12 C22 -178.4(4) . . . . ?
B1 C11 C12 C22 -2.9(6) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C22 C12 C13 C14 178.4(5) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C13 C14 C15 C151 178.4(5) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
B1 C11 C16 C15 -174.1(5) . . . . ?
C14 C15 C16 C11 -0.9(7) . . . . ?
C151 C15 C16 C11 -177.9(5) . . . . ?
C26 C21 C22 C23 3.3(8) . . . . ?
B1 C21 C22 C23 -170.4(5) . . . . ?
C26 C21 C22 C12 -180.0(4) . . . . ?
B1 C21 C22 C12 6.4(6) . . . . ?
C13 C12 C22 C23 -4.2(10) . . . . ?
C11 C12 C22 C23 174.2(6) . . . . ?
C13 C12 C22 C21 179.4(6) . . . . ?
C11 C12 C22 C21 -2.3(6) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C12 C22 C23 C24 -178.5(5) . . . . ?
C22 C23 C24 C25 0.2(9) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C23 C24 C25 C251 -179.8(5) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C251 C25 C26 C21 -179.1(5) . . . . ?
C22 C21 C26 C25 -2.3(8) . . . . ?
B1 C21 C26 C25 169.5(5) . . . . ?
C2 Si1 C31 C36 53.5(7) . . . . ?
C41 Si1 C31 C36 -179.5(6) . . . . ?
Cl1 Si1 C31 C36 -66.9(6) . . . . ?
C2 Si1 C31 C32 -133.4(4) . . . . ?
C41 Si1 C31 C32 -6.5(4) . . . . ?
Cl1 Si1 C31 C32 106.1(4) . . . . ?
C36 C31 C32 C33 3.1(8) . . . . ?
Si1 C31 C32 C33 -170.9(4) . . . . ?
C36 C31 C32 C42 179.5(5) . . . . ?
Si1 C31 C32 C42 5.5(6) . . . . ?
C31 C32 C33 C34 -3.4(9) . . . . ?
C42 C32 C33 C34 -179.4(5) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C33 C34 C35 C36 2.6(9) . . . . ?
C33 C34 C35 C351 179.5(5) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
Si1 C31 C36 C35 172.4(5) . . . . ?
C34 C35 C36 C31 -2.8(9) . . . . ?
C351 C35 C36 C31 -179.8(5) . . . . ?
C2 Si1 C41 C46 -50.0(6) . . . . ?
C31 Si1 C41 C46 -179.2(5) . . . . ?
Cl1 Si1 C41 C46 71.0(5) . . . . ?
C2 Si1 C41 C42 135.3(4) . . . . ?
C31 Si1 C41 C42 6.0(4) . . . . ?
Cl1 Si1 C41 C42 -103.7(4) . . . . ?
C46 C41 C42 C43 -0.3(8) . . . . ?
Si1 C41 C42 C43 175.2(4) . . . . ?
C46 C41 C42 C32 -179.7(5) . . . . ?
Si1 C41 C42 C32 -4.2(6) . . . . ?
C33 C32 C42 C43 -4.2(9) . . . . ?
C31 C32 C42 C43 179.7(5) . . . . ?
C33 C32 C42 C41 175.1(6) . . . . ?
C31 C32 C42 C41 -1.0(7) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C32 C42 C43 C44 179.5(5) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C43 C44 C45 C46 0.7(8) . . . . ?
C43 C44 C45 C451 -179.1(5) . . . . ?
C42 C41 C46 C45 0.6(8) . . . . ?
Si1 C41 C46 C45 -173.7(4) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C451 C45 C46 C41 179.0(5) . . . . ?
C14 C15 C151 C154 -88.7(7) . . . . ?
C16 C15 C151 C154 88.2(7) . . . . ?
C14 C15 C151 C153 151.9(7) . . . . ?
C16 C15 C151 C153 -31.2(8) . . . . ?
C14 C15 C151 C152 31.7(8) . . . . ?
C16 C15 C151 C152 -151.3(6) . . . . ?
C24 C25 C251 C253 58.3(7) . . . . ?
C26 C25 C251 C253 -122.4(7) . . . . ?
C24 C25 C251 C252 -64.0(7) . . . . ?
C26 C25 C251 C252 115.3(6) . . . . ?
C24 C25 C251 C254 177.7(5) . . . . ?
C26 C25 C251 C254 -3.0(7) . . . . ?
C34 C35 C351 C35A 100(4) . . . . ?
C36 C35 C351 C35A -83(4) . . . . ?
C34 C35 C351 C35B -41(3) . . . . ?
C36 C35 C351 C35B 136(3) . . . . ?
C34 C35 C351 C352 136.7(11) . . . . ?
C36 C35 C351 C352 -46.5(12) . . . . ?
C34 C35 C351 C353 -102.6(11) . . . . ?
C36 C35 C351 C353 74.1(11) . . . . ?
C34 C35 C351 C354 18.8(11) . . . . ?
C36 C35 C351 C354 -164.4(10) . . . . ?
C34 C35 C351 C357 -73.8(17) . . . . ?
C36 C35 C351 C357 103.0(16) . . . . ?
C34 C35 C351 C356 164.6(16) . . . . ?
C36 C35 C351 C356 -18.7(17) . . . . ?
C34 C35 C351 C355 47.1(18) . . . . ?
C36 C35 C351 C355 -136.2(18) . . . . ?
C34 C35 C351 C35C -152(2) . . . . ?
C36 C35 C351 C35C 24(2) . . . . ?
C44 C45 C451 C453 165.9(5) . . . . ?
C46 C45 C451 C453 -13.8(7) . . . . ?
C44 C45 C451 C454 45.4(7) . . . . ?
C46 C45 C451 C454 -134.3(6) . . . . ?
C44 C45 C451 C452 -74.7(6) . . . . ?
C46 C45 C451 C452 105.5(6) . . . . ?
C2 C1 B1 C21 112.2(7) . . . . ?
C3 C1 B1 C21 -72.0(8) . . . . ?
C2 C1 B1 C11 -71.3(8) . . . . ?
C3 C1 B1 C11 104.5(6) . . . . ?
C22 C21 B1 C1 169.4(6) . . . . ?
C26 C21 B1 C1 -3.0(10) . . . . ?
C22 C21 B1 C11 -7.6(5) . . . . ?
C26 C21 B1 C11 179.9(5) . . . . ?
C16 C11 B1 C1 3.4(8) . . . . ?
C12 C11 B1 C1 -171.2(5) . . . . ?
C16 C11 B1 C21 -179.0(5) . . . . ?
C12 C11 B1 C21 6.3(5) . . . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.055

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa2773_revised_by_AVirovets
_database_code_depnum_ccdc_archive 'CCDC 2247213'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa2773_revised      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         32 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H61 B2, C8 H16 K O2'
_chemical_formula_sum            'C54 H77 B2 K O2'
_chemical_formula_weight         818.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9715(5)
_cell_length_b                   21.0575(4)
_cell_length_c                   17.4635(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.563(4)
_cell_angle_gamma                90
_cell_volume                     5007.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19999
_cell_measurement_theta_min      4.2190
_cell_measurement_theta_max      25.5130

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_T_min  0.49266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            88021
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.838
_diffrn_reflns_theta_max         25.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9514
_reflns_number_gt                7942
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0611P)²+2.7021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9514
_refine_ls_number_parameters     690
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_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 0.35235(17) 0.29448(10) 0.62556(15) 0.0409(5) Uani 1 1 d . . . . .
B2 B 0.38087(17) 0.38465(13) 0.70466(15) 0.0502(6) Uani 1 1 d . . . . .
H1 H 0.3957(16) 0.3201(10) 0.7020(14) 0.053(6) Uiso 1 1 d . . . . .
C11 C 0.29299(13) 0.23317(8) 0.63404(10) 0.0327(4) Uani 1 1 d . . . . .
C12 C 0.34180(13) 0.17784(8) 0.62568(11) 0.0353(4) Uani 1 1 d . . . . .
C13 C 0.30466(15) 0.11816(9) 0.62930(13) 0.0445(4) Uani 1 1 d . . . . .
H13 H 0.338172 0.081234 0.624102 0.053 Uiso 1 1 calc R U . . .
C14 C 0.21838(15) 0.11233(9) 0.64055(13) 0.0443(5) Uani 1 1 d . . . . .
H14 H 0.193622 0.071194 0.642948 0.053 Uiso 1 1 calc R U . . .
C15 C 0.16747(14) 0.16548(9) 0.64837(11) 0.0388(4) Uani 1 1 d . . . . .
C16 C 0.20700(13) 0.22561(8) 0.64488(11) 0.0354(4) Uani 1 1 d . . . . .
H16 H 0.173351 0.262442 0.650176 0.042 Uiso 1 1 calc R U . . .
C17 C 0.07207(16) 0.16042(10) 0.65967(14) 0.0486(5) Uani 1 1 d . . . . .
C18 C 0.0838(2) 0.19277(15) 0.7409(2) 0.0868(10) Uani 1 1 d . . . . .
H18A H 0.103601 0.237046 0.740229 0.130 Uiso 1 1 calc R U . . .
H18B H 0.134145 0.170650 0.788809 0.130 Uiso 1 1 calc R U . . .
H18C H 0.021173 0.191517 0.746254 0.130 Uiso 1 1 calc R U . . .
C19 C 0.0407(2) 0.09193(12) 0.66167(18) 0.0707(7) Uani 1 1 d . . . . .
H19A H 0.030465 0.070975 0.608551 0.106 Uiso 1 1 calc R U . . .
H19B H -0.020603 0.091188 0.669206 0.106 Uiso 1 1 calc R U . . .
H19C H 0.092037 0.069509 0.708530 0.106 Uiso 1 1 calc R U . . .
C20 C -0.00927(18) 0.19188(15) 0.5837(2) 0.0810(9) Uani 1 1 d . . . . .
H20A H -0.015800 0.170033 0.532115 0.122 Uiso 1 1 calc R U . . .
H20B H 0.007350 0.236566 0.580810 0.122 Uiso 1 1 calc R U . . .
H20C H -0.071476 0.189212 0.589593 0.122 Uiso 1 1 calc R U . . .
C21 C 0.44174(13) 0.26069(8) 0.61139(11) 0.0355(4) Uani 1 1 d . . . . .
C22 C 0.42909(13) 0.19441(8) 0.61091(11) 0.0356(4) Uani 1 1 d . . . . .
C23 C 0.49145(14) 0.15396(9) 0.59332(13) 0.0456(5) Uani 1 1 d . . . . .
H23 H 0.483335 0.109263 0.594258 0.055 Uiso 1 1 calc R U . . .
C24 C 0.56546(15) 0.17892(10) 0.57443(13) 0.0463(5) Uani 1 1 d . . . . .
H24 H 0.607186 0.150773 0.561929 0.056 Uiso 1 1 calc R U . . .
C25 C 0.58041(13) 0.24370(9) 0.57322(11) 0.0396(4) Uani 1 1 d . . . . .
C26 C 0.51740(14) 0.28367(9) 0.59278(12) 0.0400(4) Uani 1 1 d . . . . .
H26 H 0.527062 0.328278 0.593276 0.048 Uiso 1 1 calc R U . . .
C27 C 0.66040(16) 0.27058(11) 0.54938(14) 0.0515(5) Uani 1 1 d . . . . .
C31 C 0.30766(14) 0.39330(10) 0.75179(13) 0.0462(5) Uani 1 1 d . . . . .
C32 C 0.36307(13) 0.41121(8) 0.83602(12) 0.0356(4) Uani 1 1 d . . . . .
C33 C 0.31828(14) 0.42447(9) 0.88989(13) 0.0415(4) Uani 1 1 d . . . . .
H33 H 0.356801 0.435044 0.947142 0.050 Uiso 1 1 calc R U . . .
C34 C 0.21658(15) 0.42205(10) 0.85893(14) 0.0465(5) Uani 1 1 d . . . . .
H34 H 0.186115 0.430959 0.895809 0.056 Uiso 1 1 calc R U . . .
C35 C 0.15792(14) 0.40687(9) 0.77507(14) 0.0462(5) Uani 1 1 d . . . . .
C36 C 0.20547(14) 0.39114(10) 0.72338(14) 0.0500(5) Uani 1 1 d . . . . .
H36 H 0.166855 0.378545 0.666933 0.060 Uiso 1 1 calc R U . . .
C37 C 0.04546(15) 0.41090(11) 0.74168(16) 0.0561(6) Uani 1 1 d . . . . .
C38 C -0.00603(18) 0.39445(17) 0.6482(2) 0.0858(9) Uani 1 1 d . . . . .
H38A H 0.009930 0.350687 0.639374 0.129 Uiso 1 1 calc R U . . .
H38B H 0.016168 0.423505 0.615822 0.129 Uiso 1 1 calc R U . . .
H38C H -0.077217 0.398595 0.629376 0.129 Uiso 1 1 calc R U . . .
C39 C 0.00854(19) 0.36492(14) 0.7906(2) 0.0784(8) Uani 1 1 d . . . . .
H39A H 0.028199 0.321495 0.784434 0.118 Uiso 1 1 calc R U . . .
H39B H -0.063218 0.367307 0.768143 0.118 Uiso 1 1 calc R U . . .
H39C H 0.037118 0.376651 0.850270 0.118 Uiso 1 1 calc R U . . .
C40 C 0.01697(18) 0.47832(13) 0.7546(2) 0.0794(9) Uani 1 1 d . . . . .
H40A H 0.043310 0.487628 0.815032 0.119 Uiso 1 1 calc R U . . .
H40B H -0.054756 0.482102 0.730019 0.119 Uiso 1 1 calc R U . . .
H40C H 0.044049 0.508533 0.727194 0.119 Uiso 1 1 calc R U . . .
C41 C 0.48315(13) 0.40473(8) 0.78043(11) 0.0340(4) Uani 1 1 d . . . . .
C42 C 0.46762(12) 0.41890(8) 0.85303(11) 0.0314(4) Uani 1 1 d . . . . .
C43 C 0.54334(13) 0.44251(8) 0.92483(11) 0.0351(4) Uani 1 1 d . . . . .
H43 H 0.533472 0.449749 0.974451 0.042 Uiso 1 1 calc R U . . .
C44 C 0.63365(13) 0.45549(8) 0.92368(12) 0.0368(4) Uani 1 1 d . . . . .
H44 H 0.684773 0.472587 0.972634 0.044 Uiso 1 1 calc R U . . .
C45 C 0.65133(13) 0.44406(8) 0.85240(12) 0.0362(4) Uani 1 1 d . . . . .
C46 C 0.57536(13) 0.41681(8) 0.78244(11) 0.0366(4) Uani 1 1 d . . . . .
H46 H 0.587272 0.406208 0.734627 0.044 Uiso 1 1 calc R U . . .
C47 C 0.74909(15) 0.46399(10) 0.85065(14) 0.0478(5) Uani 1 1 d . . . . .
C1A C 0.2903(2) 0.35165(13) 0.55890(19) 0.0374(7) Uani 0.728(5) 1 d . . P A 1
H1AA H 0.288308 0.345249 0.502052 0.045 Uiso 0.728(5) 1 calc R U P A 1
H1AB H 0.222693 0.356327 0.554908 0.045 Uiso 0.728(5) 1 calc R U P A 1
C2A C 0.3568(2) 0.40766(14) 0.6056(2) 0.0367(7) Uani 0.728(5) 1 d . . P A 1
H2A H 0.419577 0.400439 0.599498 0.044 Uiso 0.728(5) 1 calc R U P A 1
C3A C 0.3245(7) 0.4754(4) 0.5714(4) 0.0550(15) Uani 0.728(5) 1 d . . P A 1
C4A C 0.3073(4) 0.47807(18) 0.4787(3) 0.0681(12) Uani 0.728(5) 1 d . . P A 1
H4AA H 0.365584 0.462089 0.472746 0.102 Uiso 0.728(5) 1 calc R U P A 1
H4AB H 0.294840 0.522064 0.458718 0.102 Uiso 0.728(5) 1 calc R U P A 1
H4AC H 0.250439 0.451724 0.445161 0.102 Uiso 0.728(5) 1 calc R U P A 1
C5A C 0.2336(4) 0.4971(2) 0.5795(4) 0.0941(18) Uani 0.728(5) 1 d . . P A 1
H5AA H 0.244868 0.496506 0.638971 0.141 Uiso 0.728(5) 1 calc R U P A 1
H5AB H 0.179100 0.468533 0.547487 0.141 Uiso 0.728(5) 1 calc R U P A 1
H5AC H 0.217284 0.540344 0.557441 0.141 Uiso 0.728(5) 1 calc R U P A 1
C6A C 0.4106(5) 0.52055(17) 0.6194(3) 0.0763(13) Uani 0.728(5) 1 d . . P A 1
H6AA H 0.426744 0.518449 0.679768 0.114 Uiso 0.728(5) 1 calc R U P A 1
H6AB H 0.391991 0.564104 0.599319 0.114 Uiso 0.728(5) 1 calc R U P A 1
H6AC H 0.468003 0.507836 0.609625 0.114 Uiso 0.728(5) 1 calc R U P A 1
C28A C 0.7207(4) 0.3148(4) 0.6117(4) 0.090(3) Uani 0.563(6) 1 d . . P B 1
H28A H 0.768683 0.333601 0.593687 0.135 Uiso 0.563(6) 1 calc R U P B 1
H28B H 0.755261 0.292645 0.665385 0.135 Uiso 0.563(6) 1 calc R U P B 1
H28C H 0.679401 0.348367 0.618741 0.135 Uiso 0.563(6) 1 calc R U P B 1
C29A C 0.6039(4) 0.3046(3) 0.4616(3) 0.0726(17) Uani 0.563(6) 1 d . . P B 1
H29A H 0.559842 0.274098 0.420986 0.109 Uiso 0.563(6) 1 calc R U P B 1
H29B H 0.651435 0.320564 0.441062 0.109 Uiso 0.563(6) 1 calc R U P B 1
H29C H 0.565447 0.340055 0.468298 0.109 Uiso 0.563(6) 1 calc R U P B 1
C30A C 0.7169(4) 0.2168(3) 0.5292(5) 0.083(2) Uani 0.563(6) 1 d . . P B 1
H30A H 0.670718 0.190443 0.483710 0.125 Uiso 0.563(6) 1 calc R U P B 1
H30B H 0.750377 0.190669 0.579475 0.125 Uiso 0.563(6) 1 calc R U P B 1
H30C H 0.765451 0.235147 0.511477 0.125 Uiso 0.563(6) 1 calc R U P B 1
C48A C 0.7537(4) 0.4477(4) 0.7667(4) 0.082(2) Uani 0.556(7) 1 d . . P C 1
H48A H 0.700355 0.469475 0.720712 0.123 Uiso 0.556(7) 1 calc R U P C 1
H48B H 0.746599 0.401672 0.757521 0.123 Uiso 0.556(7) 1 calc R U P C 1
H48C H 0.816957 0.461383 0.768304 0.123 Uiso 0.556(7) 1 calc R U P C 1
C49A C 0.8341(3) 0.4324(3) 0.9201(4) 0.0738(19) Uani 0.556(7) 1 d . . P C 1
H49A H 0.832454 0.442339 0.974292 0.111 Uiso 0.556(7) 1 calc R U P C 1
H49B H 0.895707 0.447998 0.919900 0.111 Uiso 0.556(7) 1 calc R U P C 1
H49C H 0.829667 0.386371 0.911342 0.111 Uiso 0.556(7) 1 calc R U P C 1
C50A C 0.7579(5) 0.5363(2) 0.8633(5) 0.083(2) Uani 0.556(7) 1 d . . P C 1
H50A H 0.706221 0.557252 0.815099 0.125 Uiso 0.556(7) 1 calc R U P C 1
H50B H 0.822352 0.550298 0.867802 0.125 Uiso 0.556(7) 1 calc R U P C 1
H50C H 0.750826 0.547410 0.914943 0.125 Uiso 0.556(7) 1 calc R U P C 1
C1B C 0.3294(5) 0.3676(4) 0.6144(5) 0.037(2) Uani 0.272(5) 1 d . . P A 2
H1B H 0.257244 0.374594 0.595009 0.044 Uiso 0.272(5) 1 calc R U P A 2
C2B C 0.3667(7) 0.4073(4) 0.5636(7) 0.053(2) Uani 0.272(5) 1 d . . P A 2
H2BA H 0.351681 0.384980 0.509708 0.064 Uiso 0.272(5) 1 calc R U P A 2
H2BB H 0.439082 0.409570 0.593838 0.064 Uiso 0.272(5) 1 calc R U P A 2
C3B C 0.3268(15) 0.4760(11) 0.5429(9) 0.049(4) Uani 0.272(5) 1 d . . P A 2
C4B C 0.3756(15) 0.5054(7) 0.4901(9) 0.110(5) Uani 0.272(5) 1 d . . P A 2
H4BA H 0.446999 0.500486 0.519432 0.165 Uiso 0.272(5) 1 calc R U P A 2
H4BB H 0.359112 0.550642 0.481484 0.165 Uiso 0.272(5) 1 calc R U P A 2
H4BC H 0.352037 0.483925 0.435427 0.165 Uiso 0.272(5) 1 calc R U P A 2
C5B C 0.2156(11) 0.4769(6) 0.4973(12) 0.118(6) Uani 0.272(5) 1 d . . P A 2
H5BA H 0.195309 0.454449 0.443534 0.178 Uiso 0.272(5) 1 calc R U P A 2
H5BB H 0.192623 0.520976 0.486831 0.178 Uiso 0.272(5) 1 calc R U P A 2
H5BC H 0.187200 0.455903 0.532048 0.178 Uiso 0.272(5) 1 calc R U P A 2
C6B C 0.3511(10) 0.5154(5) 0.6262(7) 0.067(3) Uani 0.272(5) 1 d . . P A 2
H6BA H 0.313050 0.498533 0.655723 0.101 Uiso 0.272(5) 1 calc R U P A 2
H6BB H 0.333940 0.560053 0.611889 0.101 Uiso 0.272(5) 1 calc R U P A 2
H6BC H 0.421365 0.511930 0.662638 0.101 Uiso 0.272(5) 1 calc R U P A 2
C28B C 0.6655(6) 0.3441(3) 0.5478(7) 0.095(3) Uani 0.437(6) 1 d . . P B 2
H28D H 0.677007 0.360993 0.603385 0.142 Uiso 0.437(6) 1 calc R U P B 2
H28E H 0.603358 0.360834 0.505725 0.142 Uiso 0.437(6) 1 calc R U P B 2
H28F H 0.719370 0.357022 0.533138 0.142 Uiso 0.437(6) 1 calc R U P B 2
C29B C 0.6592(7) 0.2447(5) 0.4715(5) 0.101(4) Uani 0.437(6) 1 d . . P B 2
H29D H 0.717386 0.259469 0.464411 0.152 Uiso 0.437(6) 1 calc R U P B 2
H29E H 0.599871 0.259142 0.423795 0.152 Uiso 0.437(6) 1 calc R U P B 2
H29F H 0.659558 0.198247 0.474049 0.152 Uiso 0.437(6) 1 calc R U P B 2
C30B C 0.7673(4) 0.2515(4) 0.6225(5) 0.075(2) Uani 0.437(6) 1 d . . P B 2
H30D H 0.772257 0.266896 0.677064 0.113 Uiso 0.437(6) 1 calc R U P B 2
H30E H 0.819164 0.271014 0.609903 0.113 Uiso 0.437(6) 1 calc R U P B 2
H30F H 0.774856 0.205262 0.624415 0.113 Uiso 0.437(6) 1 calc R U P B 2
C48B C 0.8088(5) 0.4025(3) 0.8571(6) 0.077(2) Uani 0.444(7) 1 d . . P C 2
H48D H 0.820138 0.380427 0.909749 0.115 Uiso 0.444(7) 1 calc R U P C 2
H48E H 0.872037 0.413433 0.856299 0.115 Uiso 0.444(7) 1 calc R U P C 2
H48F H 0.771974 0.374700 0.809280 0.115 Uiso 0.444(7) 1 calc R U P C 2
C49B C 0.8158(6) 0.5039(4) 0.9283(6) 0.090(3) Uani 0.444(7) 1 d . . P C 2
H49D H 0.838897 0.477239 0.978850 0.135 Uiso 0.444(7) 1 calc R U P C 2
H49E H 0.778176 0.539770 0.935509 0.135 Uiso 0.444(7) 1 calc R U P C 2
H49F H 0.872275 0.519991 0.919591 0.135 Uiso 0.444(7) 1 calc R U P C 2
C50B C 0.7319(6) 0.4984(6) 0.7710(7) 0.118(4) Uani 0.444(7) 1 d . U P C 2
H50D H 0.793638 0.517336 0.775364 0.177 Uiso 0.444(7) 1 calc R U P C 2
H50E H 0.683098 0.531956 0.761623 0.177 Uiso 0.444(7) 1 calc R U P C 2
H50F H 0.707696 0.468513 0.723724 0.177 Uiso 0.444(7) 1 calc R U P C 2
K1 K 0.14803(4) 0.19128(2) 0.44965(3) 0.04968(14) Uani 1 1 d . . . . .
O51 O 0.24141(14) 0.24492(10) 0.36844(11) 0.0797(6) Uani 1 1 d . . . . .
C52 C 0.1782(3) 0.2812(2) 0.2993(2) 0.1060(12) Uani 1 1 d . . . . .
H52A H 0.117452 0.292112 0.305873 0.127 Uiso 1 1 calc R U . . .
H52B H 0.160022 0.257048 0.246278 0.127 Uiso 1 1 calc R U . . .
C53 C 0.2324(4) 0.3392(2) 0.2978(2) 0.1252(16) Uani 1 1 d . . . . .
H53A H 0.213026 0.375021 0.324381 0.150 Uiso 1 1 calc R U . . .
H53B H 0.219277 0.351035 0.239230 0.150 Uiso 1 1 calc R U . . .
C54 C 0.3385(3) 0.32332(18) 0.3466(2) 0.1069(13) Uani 1 1 d . . . . .
H54A H 0.369264 0.352549 0.394887 0.128 Uiso 1 1 calc R U . . .
H54B H 0.374508 0.326190 0.310295 0.128 Uiso 1 1 calc R U . . .
C55 C 0.3389(2) 0.25647(17) 0.37638(19) 0.0884(9) Uani 1 1 d . . . . .
H55A H 0.356385 0.226291 0.341314 0.106 Uiso 1 1 calc R U . . .
H55B H 0.386906 0.251861 0.435717 0.106 Uiso 1 1 calc R U . . .
O61 O 0.0059(15) 0.2792(10) 0.3929(9) 0.078(3) Uani 0.523(12) 1 d . U P D 1
C62B C 0.0281(6) 0.3387(4) 0.4423(8) 0.105(4) Uani 0.477(12) 1 d . . P D 2
H62A H 0.082775 0.356180 0.430984 0.127 Uiso 0.477(12) 1 calc R U P D 2
H62B H 0.046364 0.341047 0.503660 0.127 Uiso 0.477(12) 1 calc R U P D 2
C62A C 0.0091(4) 0.3460(3) 0.3751(5) 0.077(2) Uani 0.523(12) 1 d . . P D 1
H62C H 0.074584 0.363942 0.410243 0.092 Uiso 0.523(12) 1 calc R U P D 1
H62D H -0.004618 0.352474 0.315079 0.092 Uiso 0.523(12) 1 calc R U P D 1
C63 C -0.0651(5) 0.3759(2) 0.3946(4) 0.148(2) Uani 1 1 d . . . . .
H63C H -0.069041 0.414990 0.424613 0.177 Uiso 0.477(12) 1 calc R U P D 2
H63D H -0.074110 0.386513 0.336602 0.177 Uiso 0.477(12) 1 calc R U P D 2
H63A H -0.034679 0.397348 0.449973 0.177 Uiso 0.523(12) 1 calc R U P D 1
H63B H -0.100701 0.408170 0.351352 0.177 Uiso 0.523(12) 1 calc R U P D 1
C64 C -0.1307(3) 0.3286(3) 0.3963(4) 0.1418(18) Uani 1 1 d . . . . .
H64A H -0.198795 0.338773 0.356575 0.170 Uiso 1 1 calc R U . . .
H64B H -0.128223 0.324150 0.453607 0.170 Uiso 1 1 calc R U . . .
C65 C -0.0964(3) 0.26973(18) 0.3707(2) 0.1058(13) Uani 1 1 d . . . . .
H65A H -0.106698 0.232523 0.400739 0.127 Uiso 0.523(12) 1 calc R U P D 1
H65B H -0.132277 0.262702 0.309330 0.127 Uiso 0.523(12) 1 calc R U P D 1
H65C H -0.120169 0.231388 0.389302 0.127 Uiso 0.477(12) 1 calc R U P D 2
H65D H -0.117586 0.267968 0.308952 0.127 Uiso 0.477(12) 1 calc R U P D 2
O61B O 0.0092(16) 0.2764(12) 0.4147(10) 0.077(4) Uani 0.477(12) 1 d . U P D 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 C1B 1.572(8) . ?
B1 C11 1.609(3) . ?
B1 C21 1.623(3) . ?
B1 C1A 1.664(3) . ?
B1 H1 1.33(2) . ?
B2 C1B 1.482(9) . ?
B2 C41 1.609(3) . ?
B2 C31 1.631(3) . ?
B2 C2A 1.685(4) . ?
B2 H1 1.38(2) . ?
C11 C16 1.386(2) . ?
C11 C12 1.415(2) . ?
C11 K1 3.1698(17) . ?
C12 C13 1.386(3) . ?
C12 C22 1.475(3) . ?
C12 K1 3.2454(18) . ?
C13 C14 1.390(3) . ?
C13 K1 3.405(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 K1 3.474(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(2) . ?
C15 C17 1.525(3) . ?
C15 K1 3.4034(18) . ?
C16 K1 3.2287(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(3) . ?
C17 C19 1.522(3) . ?
C17 C20 1.529(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.389(3) . ?
C21 C22 1.408(2) . ?
C22 C23 1.389(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(3) . ?
C25 C27 1.531(3) . ?
C26 H26 0.9500 . ?
C27 C28A 1.432(6) . ?
C27 C29B 1.457(7) . ?
C27 C30A 1.539(5) . ?
C27 C28B 1.552(7) . ?
C27 C29A 1.581(5) . ?
C27 C30B 1.629(6) . ?
C31 C36 1.399(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.392(2) . ?
C32 C42 1.476(2) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(3) . ?
C35 C37 1.538(3) . ?
C36 H36 0.9500 . ?
C37 C40 1.526(3) . ?
C37 C38 1.528(4) . ?
C37 C39 1.538(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.390(2) . ?
C41 C42 1.413(2) . ?
C42 C43 1.387(2) . ?
C42 K1 3.4259(17) 4_666 ?
C43 C44 1.388(2) . ?
C43 K1 3.1650(18) 4_666 ?
C43 H43 0.9500 . ?
C44 C45 1.397(3) . ?
C44 K1 3.1182(18) 4_666 ?
C44 H44 0.9500 . ?
C45 C46 1.400(3) . ?
C45 C47 1.535(2) . ?
C45 K1 3.3286(18) 4_666 ?
C46 K1 3.5001(19) 4_666 ?
C46 H46 0.9500 . ?
C47 C50B 1.493(8) . ?
C47 C49A 1.499(5) . ?
C47 C48A 1.535(5) . ?
C47 C50A 1.536(5) . ?
C47 C48B 1.551(7) . ?
C47 C49B 1.555(8) . ?
C1A C2A 1.541(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.545(9) . ?
C2A H2A 1.0000 . ?
C3A C5A 1.497(9) . ?
C3A C4A 1.532(5) . ?
C3A C6A 1.539(11) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C1B C2B 1.486(13) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.55(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C5B 1.52(3) . ?
C3B C4B 1.53(2) . ?
C3B C6B 1.58(2) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
K1 O61B 2.62(2) . ?
K1 O51 2.6250(19) . ?
K1 O61 2.68(2) . ?
O51 C52 1.410(4) . ?
O51 C55 1.429(3) . ?
C52 C53 1.473(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.495(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.500(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.43(2) . ?
O61 C62A 1.45(2) . ?
C62B O61B 1.39(2) . ?
C62B C63 1.513(11) . ?
C62B H62A 0.9900 . ?
C62B H62B 0.9900 . ?
C62A C63 1.436(8) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63 C64 1.408(6) . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.480(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O61B 1.45(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 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
C1B B1 C11 134.2(3) . . ?
C1B B1 C21 124.2(3) . . ?
C11 B1 C21 100.62(15) . . ?
C11 B1 C1A 118.42(18) . . ?
C21 B1 C1A 117.81(17) . . ?
C1B B1 H1 73.6(10) . . ?
C11 B1 H1 106.9(9) . . ?
C21 B1 H1 104.0(9) . . ?
C1A B1 H1 107.8(10) . . ?
C1B B2 C41 146.5(3) . . ?
C1B B2 C31 113.7(3) . . ?
C41 B2 C31 99.50(15) . . ?
C41 B2 C2A 119.5(2) . . ?
C31 B2 C2A 125.75(19) . . ?
C1B B2 H1 75.3(10) . . ?
C41 B2 H1 100.1(9) . . ?
C31 B2 H1 106.1(9) . . ?
C2A B2 H1 102.6(9) . . ?
C16 C11 C12 117.94(16) . . ?
C16 C11 B1 133.21(16) . . ?
C12 C11 B1 108.82(15) . . ?
C16 C11 K1 79.88(10) . . ?
C12 C11 K1 80.27(10) . . ?
B1 C11 K1 107.52(11) . . ?
C13 C12 C11 120.51(17) . . ?
C13 C12 C22 128.58(17) . . ?
C11 C12 C22 110.88(15) . . ?
C13 C12 K1 84.53(11) . . ?
C11 C12 K1 74.29(9) . . ?
C22 C12 K1 108.77(11) . . ?
C12 C13 C14 120.01(18) . . ?
C12 C13 K1 71.56(11) . . ?
C14 C13 K1 81.12(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
K1 C13 H13 118.1 . . ?
C13 C14 C15 121.43(17) . . ?
C13 C14 K1 75.59(12) . . ?
C15 C14 K1 75.49(11) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
K1 C14 H14 120.7 . . ?
C14 C15 C16 117.45(17) . . ?
C14 C15 C17 122.47(17) . . ?
C16 C15 C17 120.08(17) . . ?
C14 C15 K1 81.17(11) . . ?
C16 C15 K1 70.86(10) . . ?
C17 C15 K1 117.10(12) . . ?
C11 C16 C15 122.65(17) . . ?
C11 C16 K1 75.12(10) . . ?
C15 C16 K1 84.78(10) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
K1 C16 H16 111.2 . . ?
C18 C17 C19 108.7(2) . . ?
C18 C17 C15 109.84(18) . . ?
C19 C17 C15 112.58(19) . . ?
C18 C17 C20 110.9(2) . . ?
C19 C17 C20 106.8(2) . . ?
C15 C17 C20 107.97(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.69(16) . . ?
C26 C21 B1 133.43(17) . . ?
C22 C21 B1 108.55(15) . . ?
C23 C22 C21 120.53(17) . . ?
C23 C22 C12 128.27(17) . . ?
C21 C22 C12 111.10(15) . . ?
C24 C23 C22 119.86(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.90(18) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 117.16(18) . . ?
C24 C25 C27 121.23(17) . . ?
C26 C25 C27 121.59(18) . . ?
C21 C26 C25 122.85(18) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28A C27 C25 110.5(3) . . ?
C29B C27 C25 114.1(4) . . ?
C28A C27 C30A 114.8(4) . . ?
C25 C27 C30A 110.9(3) . . ?
C29B C27 C28B 109.7(6) . . ?
C25 C27 C28B 115.1(3) . . ?
C28A C27 C29A 110.9(4) . . ?
C25 C27 C29A 105.5(2) . . ?
C30A C27 C29A 103.5(4) . . ?
C29B C27 C30B 105.4(5) . . ?
C25 C27 C30B 108.7(3) . . ?
C28B C27 C30B 102.7(5) . . ?
C36 C31 C32 117.51(17) . . ?
C36 C31 B2 133.03(19) . . ?
C32 C31 B2 109.25(16) . . ?
C33 C32 C31 121.34(17) . . ?
C33 C32 C42 127.64(17) . . ?
C31 C32 C42 110.78(15) . . ?
C34 C33 C32 119.19(18) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.78(18) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 117.59(18) . . ?
C34 C35 C37 119.82(18) . . ?
C36 C35 C37 122.5(2) . . ?
C31 C36 C35 122.5(2) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C40 C37 C38 108.8(2) . . ?
C40 C37 C39 108.4(2) . . ?
C38 C37 C39 108.2(2) . . ?
C40 C37 C35 108.93(18) . . ?
C38 C37 C35 112.29(19) . . ?
C39 C37 C35 110.1(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.10(16) . . ?
C46 C41 B2 131.65(17) . . ?
C42 C41 B2 109.76(15) . . ?
C43 C42 C41 120.64(16) . . ?
C43 C42 C32 128.41(15) . . ?
C41 C42 C32 110.66(15) . . ?
C43 C42 K1 67.46(10) . 4_666 ?
C41 C42 K1 84.76(10) . 4_666 ?
C32 C42 K1 125.30(11) . 4_666 ?
C42 C43 C44 119.52(16) . . ?
C42 C43 K1 88.67(10) . 4_666 ?
C44 C43 K1 75.36(10) . 4_666 ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
K1 C43 H43 105.9 4_666 . ?
C43 C44 C45 121.72(17) . . ?
C43 C44 K1 79.13(10) . 4_666 ?
C45 C44 K1 86.08(10) . 4_666 ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
K1 C44 H44 105.3 4_666 . ?
C44 C45 C46 117.52(16) . . ?
C44 C45 C47 120.41(17) . . ?
C46 C45 C47 122.01(16) . . ?
C44 C45 K1 69.16(10) . 4_666 ?
C46 C45 K1 85.14(10) . 4_666 ?
C47 C45 K1 117.44(12) . 4_666 ?
C41 C46 C45 122.35(16) . . ?
C41 C46 K1 82.12(10) . 4_666 ?
C45 C46 K1 71.37(10) . 4_666 ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
K1 C46 H46 118.3 4_666 . ?
C49A C47 C48A 108.2(4) . . ?
C50B C47 C45 110.8(4) . . ?
C49A C47 C45 111.0(2) . . ?
C48A C47 C45 112.3(2) . . ?
C49A C47 C50A 109.2(4) . . ?
C48A C47 C50A 108.9(4) . . ?
C45 C47 C50A 107.1(2) . . ?
C50B C47 C48B 110.1(6) . . ?
C45 C47 C48B 107.2(3) . . ?
C50B C47 C49B 110.5(6) . . ?
C45 C47 C49B 113.7(3) . . ?
C48B C47 C49B 104.3(5) . . ?
C2A C1A B1 97.7(2) . . ?
C2A C1A H1AA 112.2 . . ?
B1 C1A H1AA 112.2 . . ?
C2A C1A H1AB 112.2 . . ?
B1 C1A H1AB 112.2 . . ?
H1AA C1A H1AB 109.8 . . ?
C1A C2A C3A 118.2(4) . . ?
C1A C2A B2 98.0(2) . . ?
C3A C2A B2 124.1(3) . . ?
C1A C2A H2A 104.9 . . ?
C3A C2A H2A 104.9 . . ?
B2 C2A H2A 104.9 . . ?
C5A C3A C4A 109.2(6) . . ?
C5A C3A C6A 110.5(6) . . ?
C4A C3A C6A 106.7(6) . . ?
C5A C3A C2A 113.3(5) . . ?
C4A C3A C2A 109.2(5) . . ?
C6A C3A C2A 107.6(6) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47 C50A H50A 109.5 . . ?
C47 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
B2 C1B C2B 109.9(7) . . ?
B2 C1B B1 96.6(5) . . ?
C2B C1B B1 120.5(6) . . ?
B2 C1B H1B 109.6 . . ?
C2B C1B H1B 109.6 . . ?
B1 C1B H1B 109.6 . . ?
C1B C2B C3B 117.4(10) . . ?
C1B C2B H2BA 108.0 . . ?
C3B C2B H2BA 108.0 . . ?
C1B C2B H2BB 108.0 . . ?
C3B C2B H2BB 108.0 . . ?
H2BA C2B H2BB 107.2 . . ?
C5B C3B C4B 111.9(15) . . ?
C5B C3B C2B 111.4(15) . . ?
C4B C3B C2B 106.5(14) . . ?
C5B C3B C6B 105.0(15) . . ?
C4B C3B C6B 111.1(15) . . ?
C2B C3B C6B 110.9(11) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
O61B K1 O51 97.4(5) . . ?
O51 K1 O61 91.3(4) . . ?
O51 K1 C44 111.59(6) . 4_565 ?
O61 K1 C44 129.4(5) . 4_565 ?
O51 K1 C43 130.82(6) . 4_565 ?
O61 K1 C43 107.0(5) . 4_565 ?
C44 K1 C43 25.50(5) 4_565 4_565 ?
O61B K1 C11 100.8(4) . . ?
O51 K1 C11 97.79(5) . . ?
O61 K1 C11 106.6(4) . . ?
C44 K1 C11 113.60(5) 4_565 . ?
C43 K1 C11 118.54(5) 4_565 . ?
O61B K1 C16 86.3(3) . . ?
O51 K1 C16 120.06(5) . . ?
O61 K1 C16 93.6(3) . . ?
C44 K1 C16 110.34(5) 4_565 . ?
C43 K1 C16 104.27(5) 4_565 . ?
C11 K1 C16 25.00(4) . . ?
O61B K1 C12 126.2(4) . . ?
O51 K1 C12 94.71(5) . . ?
O61 K1 C12 132.1(4) . . ?
C44 K1 C12 91.83(5) 4_565 . ?
C43 K1 C12 104.41(5) 4_565 . ?
C11 K1 C12 25.44(4) . . ?
C16 K1 C12 43.52(5) . . ?
O51 K1 C45 88.20(6) . 4_565 ?
O61 K1 C45 125.5(4) . 4_565 ?
C44 K1 C45 24.75(5) 4_565 4_565 ?
C43 K1 C45 43.90(4) 4_565 4_565 ?
C11 K1 C45 127.41(5) . 4_565 ?
C16 K1 C45 132.45(5) . 4_565 ?
C12 K1 C45 102.22(5) . 4_565 ?
O61B K1 C15 94.0(4) . . ?
O51 K1 C15 141.31(5) . . ?
O61 K1 C15 101.9(3) . . ?
C44 K1 C15 87.80(5) 4_565 . ?
C43 K1 C15 79.93(4) 4_565 . ?
C11 K1 C15 43.64(4) . . ?
C16 K1 C15 24.36(4) . . ?
C12 K1 C15 49.93(5) . . ?
C45 K1 C15 111.74(5) 4_565 . ?
O61B K1 C13 134.5(4) . . ?
O51 K1 C13 112.02(6) . . ?
O61 K1 C13 142.2(3) . . ?
C44 K1 C13 70.45(5) 4_565 . ?
C43 K1 C13 80.55(5) 4_565 . ?
C11 K1 C13 43.23(4) . . ?
C16 K1 C13 49.23(5) . . ?
C12 K1 C13 23.91(4) . . ?
C45 K1 C13 86.12(5) 4_565 . ?
C15 K1 C13 41.77(5) . . ?
O51 K1 C42 120.88(5) . 4_565 ?
O61 K1 C42 86.8(5) . 4_565 ?
C44 K1 C42 42.64(4) 4_565 4_565 ?
C43 K1 C42 23.87(4) 4_565 4_565 ?
C11 K1 C42 139.07(4) . 4_565 ?
C16 K1 C42 119.03(4) . 4_565 ?
C12 K1 C42 128.23(4) . 4_565 ?
C45 K1 C42 49.06(4) 4_565 4_565 ?
C15 K1 C42 96.31(4) . 4_565 ?
C13 K1 C42 104.33(4) . 4_565 ?
C52 O51 C55 106.6(2) . . ?
C52 O51 K1 112.16(18) . . ?
C55 O51 K1 140.63(17) . . ?
O51 C52 C53 106.6(3) . . ?
O51 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O51 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 105.5(3) . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 C55 105.0(3) . . ?
C53 C54 H54A 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.8 . . ?
O51 C55 C54 105.6(3) . . ?
O51 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
O51 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.8 . . ?
C65 O61 C62A 101.8(12) . . ?
C65 O61 K1 126.9(12) . . ?
C62A O61 K1 131.3(12) . . ?
O61B C62B C63 106.9(10) . . ?
O61B C62B H62A 110.3 . . ?
C63 C62B H62A 110.3 . . ?
O61B C62B H62B 110.3 . . ?
C63 C62B H62B 110.3 . . ?
H62A C62B H62B 108.6 . . ?
C63 C62A O61 106.1(9) . . ?
C63 C62A H62C 110.5 . . ?
O61 C62A H62C 110.5 . . ?
C63 C62A H62D 110.5 . . ?
O61 C62A H62D 110.5 . . ?
H62C C62A H62D 108.7 . . ?
C64 C63 C62A 108.0(4) . . ?
C64 C63 C62B 96.5(5) . . ?
C64 C63 H63C 112.5 . . ?
C62B C63 H63C 112.5 . . ?
C64 C63 H63D 112.5 . . ?
C62B C63 H63D 112.5 . . ?
H63C C63 H63D 110.0 . . ?
C64 C63 H63A 110.1 . . ?
C62A C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
C62A C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C63 C64 C65 104.7(4) . . ?
C63 C64 H64A 110.8 . . ?
C65 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
C65 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
O61 C65 C64 105.5(9) . . ?
O61B C65 C64 101.4(10) . . ?
O61 C65 H65A 110.6 . . ?
C64 C65 H65A 110.6 . . ?
O61 C65 H65B 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
O61B C65 H65C 111.5 . . ?
C64 C65 H65C 111.5 . . ?
O61B C65 H65D 111.5 . . ?
C64 C65 H65D 111.5 . . ?
H65C C65 H65D 109.3 . . ?
C62B O61B C65 107.2(16) . . ?
C62B O61B K1 122.7(13) . . ?
C65 O61B K1 130.0(13) . . ?

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
C1B B1 C11 C16 -9.6(6) . . . . ?
C21 B1 C11 C16 -178.05(18) . . . . ?
C1A B1 C11 C16 -48.2(3) . . . . ?
C1B B1 C11 C12 168.3(5) . . . . ?
C21 B1 C11 C12 -0.13(19) . . . . ?
C1A B1 C11 C12 129.74(19) . . . . ?
C1B B1 C11 K1 82.9(5) . . . . ?
C21 B1 C11 K1 -85.55(14) . . . . ?
C1A B1 C11 K1 44.3(2) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
B1 C11 C12 C13 -179.02(17) . . . . ?
K1 C11 C12 C13 -73.70(16) . . . . ?
C16 C11 C12 C22 177.47(15) . . . . ?
B1 C11 C12 C22 -0.8(2) . . . . ?
K1 C11 C12 C22 104.50(13) . . . . ?
C16 C11 C12 K1 72.97(14) . . . . ?
B1 C11 C12 K1 -105.32(13) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C22 C12 C13 C14 -177.33(18) . . . . ?
K1 C12 C13 C14 -67.63(18) . . . . ?
C11 C12 C13 K1 68.15(15) . . . . ?
C22 C12 C13 K1 -109.70(19) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
K1 C13 C14 C15 -62.60(18) . . . . ?
C12 C13 C14 K1 62.62(17) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
K1 C14 C15 C16 -62.96(14) . . . . ?
C13 C14 C15 C17 179.24(18) . . . . ?
K1 C14 C15 C17 116.59(17) . . . . ?
C13 C14 C15 K1 62.65(18) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
B1 C11 C16 C15 178.20(19) . . . . ?
K1 C11 C16 C15 73.62(16) . . . . ?
C12 C11 C16 K1 -73.20(14) . . . . ?
B1 C11 C16 K1 104.6(2) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C17 C15 C16 C11 -179.48(17) . . . . ?
K1 C15 C16 C11 -68.61(15) . . . . ?
C14 C15 C16 K1 68.70(16) . . . . ?
C17 C15 C16 K1 -110.87(16) . . . . ?
C14 C15 C17 C18 121.6(2) . . . . ?
C16 C15 C17 C18 -58.9(3) . . . . ?
K1 C15 C17 C18 -141.47(19) . . . . ?
C14 C15 C17 C19 0.3(3) . . . . ?
C16 C15 C17 C19 179.80(19) . . . . ?
K1 C15 C17 C19 97.22(19) . . . . ?
C14 C15 C17 C20 -117.3(2) . . . . ?
C16 C15 C17 C20 62.2(2) . . . . ?
K1 C15 C17 C20 -20.4(2) . . . . ?
C1B B1 C21 C26 4.0(5) . . . . ?
C11 B1 C21 C26 174.03(19) . . . . ?
C1A B1 C21 C26 43.8(3) . . . . ?
C1B B1 C21 C22 -168.9(4) . . . . ?
C11 B1 C21 C22 1.1(2) . . . . ?
C1A B1 C21 C22 -129.2(2) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
B1 C21 C22 C23 175.00(17) . . . . ?
C26 C21 C22 C12 -175.87(16) . . . . ?
B1 C21 C22 C12 -1.6(2) . . . . ?
C13 C12 C22 C23 3.3(3) . . . . ?
C11 C12 C22 C23 -174.71(18) . . . . ?
K1 C12 C22 C23 -94.9(2) . . . . ?
C13 C12 C22 C21 179.61(18) . . . . ?
C11 C12 C22 C21 1.6(2) . . . . ?
K1 C12 C22 C21 81.44(15) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C12 C22 C23 C24 174.68(18) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C23 C24 C25 C27 -177.96(19) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
B1 C21 C26 C25 -172.03(19) . . . . ?
C24 C25 C26 C21 -1.1(3) . . . . ?
C27 C25 C26 C21 177.39(18) . . . . ?
C24 C25 C27 C28A -128.8(4) . . . . ?
C26 C25 C27 C28A 52.8(4) . . . . ?
C24 C25 C27 C29B 49.7(6) . . . . ?
C26 C25 C27 C29B -128.7(6) . . . . ?
C24 C25 C27 C30A -0.3(4) . . . . ?
C26 C25 C27 C30A -178.7(4) . . . . ?
C24 C25 C27 C28B 177.8(5) . . . . ?
C26 C25 C27 C28B -0.6(6) . . . . ?
C24 C25 C27 C29A 111.2(3) . . . . ?
C26 C25 C27 C29A -67.2(3) . . . . ?
C24 C25 C27 C30B -67.6(4) . . . . ?
C26 C25 C27 C30B 114.0(4) . . . . ?
C1B B2 C31 C36 -3.9(5) . . . . ?
C41 B2 C31 C36 171.9(2) . . . . ?
C2A B2 C31 C36 34.5(4) . . . . ?
C1B B2 C31 C32 -178.3(4) . . . . ?
C41 B2 C31 C32 -2.4(2) . . . . ?
C2A B2 C31 C32 -139.8(2) . . . . ?
C36 C31 C32 C33 1.9(3) . . . . ?
B2 C31 C32 C33 177.21(18) . . . . ?
C36 C31 C32 C42 -172.93(18) . . . . ?
B2 C31 C32 C42 2.4(2) . . . . ?
C31 C32 C33 C34 -2.2(3) . . . . ?
C42 C32 C33 C34 171.63(18) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 2.9(3) . . . . ?
C33 C34 C35 C37 -174.27(19) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
B2 C31 C36 C35 -173.0(2) . . . . ?
C34 C35 C36 C31 -3.2(3) . . . . ?
C37 C35 C36 C31 173.8(2) . . . . ?
C34 C35 C37 C40 57.8(3) . . . . ?
C36 C35 C37 C40 -119.2(3) . . . . ?
C34 C35 C37 C38 178.3(2) . . . . ?
C36 C35 C37 C38 1.3(3) . . . . ?
C34 C35 C37 C39 -61.0(3) . . . . ?
C36 C35 C37 C39 122.0(2) . . . . ?
C1B B2 C41 C46 3.2(7) . . . . ?
C31 B2 C41 C46 -169.94(19) . . . . ?
C2A B2 C41 C46 -29.1(3) . . . . ?
C1B B2 C41 C42 174.7(6) . . . . ?
C31 B2 C41 C42 1.6(2) . . . . ?
C2A B2 C41 C42 142.47(19) . . . . ?
C46 C41 C42 C43 -1.8(3) . . . . ?
B2 C41 C42 C43 -174.65(17) . . . . ?
C46 C41 C42 C32 172.48(15) . . . . ?
B2 C41 C42 C32 -0.4(2) . . . . ?
C46 C41 C42 K1 -61.67(15) . . . 4_666 ?
B2 C41 C42 K1 125.47(14) . . . 4_666 ?
C33 C32 C42 C43 -2.0(3) . . . . ?
C31 C32 C42 C43 172.39(18) . . . . ?
C33 C32 C42 C41 -175.72(18) . . . . ?
C31 C32 C42 C41 -1.3(2) . . . . ?
C33 C32 C42 K1 85.8(2) . . . 4_666 ?
C31 C32 C42 K1 -99.79(17) . . . 4_666 ?
C41 C42 C43 C44 3.5(3) . . . . ?
C32 C42 C43 C44 -169.68(17) . . . . ?
K1 C42 C43 C44 72.33(15) 4_666 . . . ?
C41 C42 C43 K1 -68.85(16) . . . 4_666 ?
C32 C42 C43 K1 117.99(17) . . . 4_666 ?
C42 C43 C44 C45 -1.5(3) . . . . ?
K1 C43 C44 C45 78.44(16) 4_666 . . . ?
C42 C43 C44 K1 -79.90(15) . . . 4_666 ?
C43 C44 C45 C46 -2.1(3) . . . . ?
K1 C44 C45 C46 72.52(15) 4_666 . . . ?
C43 C44 C45 C47 174.95(17) . . . . ?
K1 C44 C45 C47 -110.39(16) 4_666 . . . ?
C43 C44 C45 K1 -74.67(16) . . . 4_666 ?
C42 C41 C46 C45 -2.0(3) . . . . ?
B2 C41 C46 C45 169.0(2) . . . . ?
C42 C41 C46 K1 60.02(14) . . . 4_666 ?
B2 C41 C46 K1 -129.0(2) . . . 4_666 ?
C44 C45 C46 C41 3.9(3) . . . . ?
C47 C45 C46 C41 -173.14(17) . . . . ?
K1 C45 C46 C41 67.37(17) 4_666 . . . ?
C44 C45 C46 K1 -63.46(14) . . . 4_666 ?
C47 C45 C46 K1 119.49(17) . . . 4_666 ?
C44 C45 C47 C50B -132.4(7) . . . . ?
C46 C45 C47 C50B 44.5(7) . . . . ?
K1 C45 C47 C50B 146.8(7) 4_666 . . . ?
C44 C45 C47 C49A 59.1(4) . . . . ?
C46 C45 C47 C49A -124.0(3) . . . . ?
K1 C45 C47 C49A -21.7(3) 4_666 . . . ?
C44 C45 C47 C48A -179.6(4) . . . . ?
C46 C45 C47 C48A -2.7(5) . . . . ?
K1 C45 C47 C48A 99.6(4) 4_666 . . . ?
C44 C45 C47 C50A -60.1(4) . . . . ?
C46 C45 C47 C50A 116.8(4) . . . . ?
K1 C45 C47 C50A -140.9(4) 4_666 . . . ?
C44 C45 C47 C48B 107.4(4) . . . . ?
C46 C45 C47 C48B -75.6(4) . . . . ?
K1 C45 C47 C48B 26.6(4) 4_666 . . . ?
C44 C45 C47 C49B -7.3(5) . . . . ?
C46 C45 C47 C49B 169.7(5) . . . . ?
K1 C45 C47 C49B -88.1(5) 4_666 . . . ?
C11 B1 C1A C2A 151.0(2) . . . . ?
C21 B1 C1A C2A -87.5(3) . . . . ?
B1 C1A C2A C3A -174.8(3) . . . . ?
B1 C1A C2A B2 -38.9(2) . . . . ?
C41 B2 C2A C1A 150.91(19) . . . . ?
C31 B2 C2A C1A -79.2(3) . . . . ?
C41 B2 C2A C3A -76.9(5) . . . . ?
C31 B2 C2A C3A 53.0(6) . . . . ?
C1A C2A C3A C5A 66.9(6) . . . . ?
B2 C2A C3A C5A -56.7(8) . . . . ?
C1A C2A C3A C4A -55.1(7) . . . . ?
B2 C2A C3A C4A -178.7(4) . . . . ?
C1A C2A C3A C6A -170.6(4) . . . . ?
B2 C2A C3A C6A 65.7(6) . . . . ?
C41 B2 C1B C2B -38.4(10) . . . . ?
C31 B2 C1B C2B 134.1(5) . . . . ?
C41 B2 C1B B1 87.4(7) . . . . ?
C31 B2 C1B B1 -100.0(3) . . . . ?
C11 B1 C1B B2 96.3(5) . . . . ?
C21 B1 C1B B2 -97.4(4) . . . . ?
C11 B1 C1B C2B -145.8(6) . . . . ?
C21 B1 C1B C2B 20.4(10) . . . . ?
B2 C1B C2B C3B -79.2(11) . . . . ?
B1 C1B C2B C3B 169.9(10) . . . . ?
C1B C2B C3B C5B -57.0(16) . . . . ?
C1B C2B C3B C4B -179.4(13) . . . . ?
C1B C2B C3B C6B 59.6(18) . . . . ?
C55 O51 C52 C53 -33.1(4) . . . . ?
K1 O51 C52 C53 140.0(3) . . . . ?
O51 C52 C53 C54 21.1(4) . . . . ?
C52 C53 C54 C55 -1.9(4) . . . . ?
C52 O51 C55 C54 31.4(3) . . . . ?
K1 O51 C55 C54 -138.4(3) . . . . ?
C53 C54 C55 O51 -17.5(4) . . . . ?
C65 O61 C62A C63 34.0(10) . . . . ?
K1 O61 C62A C63 -147.0(9) . . . . ?
O61 C62A C63 C64 -18.7(9) . . . . ?
O61B C62B C63 C64 39.0(11) . . . . ?
C62A C63 C64 C65 -4.1(7) . . . . ?
C62B C63 C64 C65 -47.3(6) . . . . ?
C62A O61 C65 C64 -36.5(10) . . . . ?
K1 O61 C65 C64 144.5(8) . . . . ?
C63 C64 C65 O61 25.8(8) . . . . ?
C63 C64 C65 O61B 40.3(9) . . . . ?
C63 C62B O61B C65 -15.4(14) . . . . ?
C63 C62B O61B K1 167.8(9) . . . . ?
C64 C65 O61B C62B -13.6(13) . . . . ?
C64 C65 O61B K1 162.9(10) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_wa2760_revised_by_AVirovets
_database_code_depnum_ccdc_archive 'CCDC 2247212'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_wa2760_revused_by_AVirovets 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal scattered very weakly, showing almost no reflections 
above dmin=1.1 A. Therefore, all the data above dmin=1.1 A were discarded. 
;
_vrf_PLAT910_wa2760_revused_by_AVirovets 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         69 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT088_wa2760_revused_by_AVirovets 
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.66 Note  
RESPONSE: The crystal scattered very weakly, showing almost no reflections 
above dmin=1.1 A. Therefore, all the data above dmin=1.1 A were discarded. 
This caused a lack of the reflections and poor data/parameter ratio.
;
_vrf_PLAT213_wa2760_revused_by_AVirovets 
;
PROBLEM: Atom C38             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: It points to the disorder that we were unable to solve due to
rather limited quality of the diffraction data from poorly scattering
single crystal.
;
_vrf_PLAT220_wa2760_revused_by_AVirovets 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.9 Ratio 
RESPONSE: It points to the disorder that we were unable to solve due to
rather limited quality of the diffraction data from poorly scattering
single crystal.
;
_vrf_PLAT241_wa2760_revused_by_AVirovets 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C63 Check 
RESPONSE: It points to the disorder that we were unable to solve due to
rather limited quality of the diffraction data from poorly scattering
single crystal.
;
_vrf_PLAT242_wa2760_revused_by_AVirovets 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C17 Check 
RESPONSE: It points to the disorder that we were unable to solve due to
rather limited quality of the diffraction data from poorly scattering
single crystal.
;
_vrf_PLAT340_wa2760_revused_by_AVirovets 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0148 Ang.  
RESPONSE: The reason is rather limited quality of the diffraction data 
from poorly scattering single crystal.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H146 B4 K2 O7, C6 H14'
_chemical_formula_sum            'C110 H160 B4 K2 O7'
_chemical_formula_weight         1715.81

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'
K K 0.2009 0.2494 '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                   17.7590(9)
_cell_length_b                   21.4676(11)
_cell_length_c                   28.6119(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.031(6)
_cell_angle_gamma                90
_cell_volume                     10582.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5461
_cell_measurement_theta_min      3.9380
_cell_measurement_theta_max      19.5000

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_T_min  0.95110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            80744
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.791
_diffrn_reflns_theta_max         18.847
_diffrn_reflns_theta_full        18.847
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8257
_reflns_number_gt                5794
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.1415P)²+17.9133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8257
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2193
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.025
_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
K1 K 0.15441(9) 0.09680(7) 0.73188(6) 0.0582(5) Uani 1 1 d . . . . .
B1 B 0.4592(5) 0.1652(4) 0.7598(3) 0.045(2) Uani 1 1 d . . . . .
B2 B 0.3237(5) 0.2225(3) 0.7331(3) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.3695(2) 0.16199(18) 0.75474(15) 0.0446(12) Uani 1 1 d . . . . .
H1 H 0.348183 0.128041 0.738257 0.054 Uiso 1 1 d R U . . .
C1 C 0.4684(4) 0.2394(3) 0.7526(2) 0.0432(18) Uani 1 1 d . . . . .
H1A H 0.473482 0.261801 0.783422 0.052 Uiso 1 1 calc R U . . .
H1B H 0.514440 0.248367 0.739987 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3922(4) 0.2587(3) 0.7154(2) 0.0462(18) Uani 1 1 d . . . . .
H2A H 0.393677 0.245579 0.682433 0.055 Uiso 1 1 calc R U . . .
H2B H 0.384533 0.304318 0.715656 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5048(4) 0.1322(3) 0.8087(3) 0.0441(18) Uani 1 1 d . . . . .
C12 C 0.5529(4) 0.0849(3) 0.7978(3) 0.0494(19) Uani 1 1 d . . . . .
C13 C 0.5980(5) 0.0483(4) 0.8343(3) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.630877 0.016989 0.826551 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5951(5) 0.0572(4) 0.8813(3) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.625836 0.031685 0.905733 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5479(5) 0.1031(4) 0.8941(3) 0.068(2) Uani 1 1 d . . . . .
C16 C 0.5041(4) 0.1397(3) 0.8565(3) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.472124 0.171537 0.864449 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5430(6) 0.1133(5) 0.9458(3) 0.090(3) Uani 1 1 d . . . . .
C18 C 0.4592(9) 0.0989(8) 0.9483(4) 0.188(7) Uani 1 1 d . . . . .
H18A H 0.441438 0.060844 0.930020 0.283 Uiso 1 1 calc R U . . .
H18B H 0.425403 0.133703 0.934445 0.283 Uiso 1 1 calc R U . . .
H18C H 0.457418 0.092986 0.981965 0.283 Uiso 1 1 calc R U . . .
C19 C 0.5640(11) 0.1770(6) 0.9618(4) 0.201(7) Uani 1 1 d . U . . .
H19A H 0.620064 0.179403 0.975653 0.302 Uiso 1 1 calc R U . . .
H19B H 0.536318 0.188970 0.986155 0.302 Uiso 1 1 calc R U . . .
H19C H 0.549669 0.205343 0.934193 0.302 Uiso 1 1 calc R U . . .
C20 C 0.5847(10) 0.0634(6) 0.9794(4) 0.185(7) Uani 1 1 d . . . . .
H20A H 0.564275 0.022432 0.967561 0.278 Uiso 1 1 calc R U . . .
H20B H 0.576486 0.070177 1.011720 0.278 Uiso 1 1 calc R U . . .
H20C H 0.640314 0.065174 0.980864 0.278 Uiso 1 1 calc R U . . .
C21 C 0.4867(4) 0.1204(3) 0.7203(3) 0.0383(17) Uani 1 1 d . . . . .
C22 C 0.5438(4) 0.0795(3) 0.7457(3) 0.0463(19) Uani 1 1 d . . . . .
C23 C 0.5815(4) 0.0396(3) 0.7200(3) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.622601 0.013624 0.736791 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5589(4) 0.0378(3) 0.6700(3) 0.0509(19) Uani 1 1 d . . . . .
H24 H 0.584279 0.009961 0.653068 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5001(4) 0.0758(3) 0.6442(3) 0.0454(18) Uani 1 1 d . . . . .
C26 C 0.4655(4) 0.1175(3) 0.6706(3) 0.0422(17) Uani 1 1 d . . . . .
H26 H 0.426037 0.144768 0.653624 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4738(4) 0.0694(3) 0.5899(3) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.4235(7) 0.1212(5) 0.5658(3) 0.133(5) Uani 1 1 d . . . . .
H28A H 0.379352 0.126046 0.580449 0.200 Uiso 1 1 calc R U . . .
H28B H 0.404434 0.111776 0.531444 0.200 Uiso 1 1 calc R U . . .
H28C H 0.453557 0.159955 0.569604 0.200 Uiso 1 1 calc R U . . .
C29 C 0.4240(10) 0.0117(6) 0.5789(4) 0.212(9) Uani 1 1 d . . . . .
H29A H 0.373997 0.019367 0.586640 0.318 Uiso 1 1 calc R U . . .
H29B H 0.450332 -0.023104 0.598338 0.318 Uiso 1 1 calc R U . . .
H29C H 0.415464 0.001526 0.544654 0.318 Uiso 1 1 calc R U . . .
C30 C 0.5402(7) 0.0619(9) 0.5673(4) 0.210(9) Uani 1 1 d . . . . .
H30A H 0.569351 0.024235 0.579925 0.315 Uiso 1 1 calc R U . . .
H30B H 0.574325 0.098252 0.574728 0.315 Uiso 1 1 calc R U . . .
H30C H 0.520715 0.058131 0.532308 0.315 Uiso 1 1 calc R U . . .
C31 C 0.2874(4) 0.2567(3) 0.7727(3) 0.0433(18) Uani 1 1 d . . . . .
C32 C 0.2060(4) 0.2626(3) 0.7556(3) 0.0465(19) Uani 1 1 d . . . . .
C33 C 0.1621(4) 0.2908(3) 0.7834(3) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.107466 0.294423 0.771331 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1965(6) 0.3135(3) 0.8281(3) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.165099 0.331786 0.847006 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2765(6) 0.3106(3) 0.8467(3) 0.058(2) Uani 1 1 d . . . . .
C36 C 0.3208(4) 0.2816(3) 0.8180(3) 0.0493(19) Uani 1 1 d . . . . .
H36 H 0.375436 0.278841 0.830064 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3147(5) 0.3369(4) 0.8960(3) 0.073(2) Uani 1 1 d . . . . .
C38 C 0.3920(9) 0.3620(12) 0.8974(6) 0.336(17) Uani 1 1 d . . . . .
H38A H 0.395114 0.373076 0.864652 0.505 Uiso 1 1 calc R U . . .
H38B H 0.431414 0.330483 0.910480 0.505 Uiso 1 1 calc R U . . .
H38C H 0.401153 0.399152 0.917833 0.505 Uiso 1 1 calc R U . . .
C39 C 0.3137(12) 0.2923(6) 0.9338(4) 0.246(11) Uani 1 1 d . . . . .
H39A H 0.263786 0.270377 0.926577 0.370 Uiso 1 1 calc R U . . .
H39B H 0.320740 0.314206 0.964657 0.370 Uiso 1 1 calc R U . . .
H39C H 0.355799 0.262160 0.935907 0.370 Uiso 1 1 calc R U . . .
C40 C 0.2734(10) 0.3942(6) 0.9079(4) 0.208(8) Uani 1 1 d . . . . .
H40A H 0.282754 0.429141 0.887979 0.311 Uiso 1 1 calc R U . . .
H40B H 0.293145 0.404603 0.941986 0.311 Uiso 1 1 calc R U . . .
H40C H 0.217545 0.385918 0.901293 0.311 Uiso 1 1 calc R U . . .
C41 C 0.2442(4) 0.2063(3) 0.6926(3) 0.0427(18) Uani 1 1 d . . . . .
C42 C 0.1806(4) 0.2335(3) 0.7074(3) 0.0447(18) Uani 1 1 d . . . . .
C43 C 0.1061(5) 0.2293(3) 0.6786(3) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.063929 0.248561 0.688055 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0938(4) 0.1963(4) 0.6357(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.042341 0.192456 0.616383 0.071 Uiso 1 1 calc R U . . .
C45 C 0.1541(5) 0.1686(3) 0.6197(3) 0.0516(19) Uani 1 1 d . . . . .
C46 C 0.2292(4) 0.1751(3) 0.6494(3) 0.0449(18) Uani 1 1 d . . . . .
H46 H 0.271449 0.157241 0.639208 0.054 Uiso 1 1 calc R U . . .
C47 C 0.1406(5) 0.1336(4) 0.5711(3) 0.066(2) Uani 1 1 d . . . . .
C48 C 0.1699(6) 0.0670(4) 0.5795(3) 0.107(3) Uani 1 1 d . . . . .
H48A H 0.165197 0.046201 0.548464 0.160 Uiso 1 1 calc R U . . .
H48B H 0.138969 0.044506 0.598159 0.160 Uiso 1 1 calc R U . . .
H48C H 0.224486 0.067275 0.597434 0.160 Uiso 1 1 calc R U . . .
C49 C 0.1879(6) 0.1650(5) 0.5396(3) 0.113(3) Uani 1 1 d . . . . .
H49A H 0.168846 0.207508 0.531901 0.169 Uiso 1 1 calc R U . . .
H49B H 0.182405 0.141243 0.509656 0.169 Uiso 1 1 calc R U . . .
H49C H 0.242722 0.166280 0.556894 0.169 Uiso 1 1 calc R U . . .
C50 C 0.0563(6) 0.1339(6) 0.5430(4) 0.143(5) Uani 1 1 d . . . . .
H50A H 0.039304 0.176899 0.535265 0.215 Uiso 1 1 calc R U . . .
H50B H 0.024059 0.114722 0.562428 0.215 Uiso 1 1 calc R U . . .
H50C H 0.051024 0.110198 0.513070 0.215 Uiso 1 1 calc R U . . .
O51 O 0.0966(3) -0.0159(2) 0.7053(2) 0.0729(15) Uani 1 1 d . . . . .
C52 C 0.0220(5) -0.0157(4) 0.6722(3) 0.075(2) Uani 1 1 d . . . . .
H52A H 0.027495 -0.020056 0.638782 0.090 Uiso 1 1 calc R U . . .
H52B H -0.005389 0.023884 0.674778 0.090 Uiso 1 1 calc R U . . .
C53 C -0.0229(5) -0.0699(4) 0.6852(4) 0.082(3) Uani 1 1 d . . . . .
H53A H -0.078127 -0.058864 0.681667 0.098 Uiso 1 1 calc R U . . .
H53B H -0.019759 -0.106570 0.664744 0.098 Uiso 1 1 calc R U . . .
C54 C 0.0167(6) -0.0822(4) 0.7366(4) 0.086(3) Uani 1 1 d . . . . .
H54A H 0.010460 -0.126143 0.745407 0.103 Uiso 1 1 calc R U . . .
H54B H -0.003278 -0.054590 0.758565 0.103 Uiso 1 1 calc R U . . .
C55 C 0.0996(5) -0.0677(4) 0.7378(3) 0.083(3) Uani 1 1 d . . . . .
H55A H 0.128561 -0.056256 0.770751 0.100 Uiso 1 1 calc R U . . .
H55B H 0.125212 -0.103974 0.726889 0.100 Uiso 1 1 calc R U . . .
O61 O 0.1916(4) 0.0868(3) 0.8272(2) 0.0856(17) Uani 1 1 d . . . . .
C62 C 0.1646(6) 0.0441(5) 0.8576(4) 0.115(4) Uani 1 1 d . . . . .
H62A H 0.184364 0.001603 0.854330 0.138 Uiso 1 1 calc R U . . .
H62B H 0.107196 0.042952 0.849616 0.138 Uiso 1 1 calc R U . . .
C63 C 0.1956(13) 0.0682(7) 0.9066(5) 0.205(9) Uani 1 1 d . . . . .
H63A H 0.152228 0.078177 0.921515 0.246 Uiso 1 1 calc R U . . .
H63B H 0.228313 0.036018 0.926587 0.246 Uiso 1 1 calc R U . . .
C64 C 0.2406(10) 0.1227(8) 0.9052(6) 0.186(6) Uani 1 1 d . . . . .
H64A H 0.224123 0.157222 0.923392 0.223 Uiso 1 1 calc R U . . .
H64B H 0.296542 0.114510 0.918591 0.223 Uiso 1 1 calc R U . . .
C65 C 0.2252(10) 0.1370(6) 0.8553(5) 0.181(7) Uani 1 1 d . . . . .
H65A H 0.189922 0.173264 0.848343 0.218 Uiso 1 1 calc R U . . .
H65B H 0.274355 0.148359 0.846940 0.218 Uiso 1 1 calc R U . . .
O71 O 0.3010(3) 0.0462(2) 0.7431(2) 0.0749(16) Uani 1 1 d . . . . .
C72 C 0.3395(6) 0.0108(4) 0.7853(4) 0.101(3) Uani 1 1 d . . . . .
H72A H 0.302486 -0.000526 0.804837 0.121 Uiso 1 1 calc R U . . .
H72B H 0.382628 0.035038 0.805664 0.121 Uiso 1 1 calc R U . . .
C73 C 0.3702(8) -0.0475(5) 0.7656(6) 0.153(5) Uani 1 1 d . . . . .
H73A H 0.421536 -0.059347 0.786029 0.184 Uiso 1 1 calc R U . . .
H73B H 0.333920 -0.082773 0.764352 0.184 Uiso 1 1 calc R U . . .
C74 C 0.3767(6) -0.0304(5) 0.7158(5) 0.120(4) Uani 1 1 d . . . . .
H74A H 0.370636 -0.067302 0.694529 0.144 Uiso 1 1 calc R U . . .
H74B H 0.426786 -0.009794 0.716482 0.144 Uiso 1 1 calc R U . . .
C75 C 0.3095(6) 0.0141(5) 0.7004(4) 0.103(3) Uani 1 1 d . . . . .
H75A H 0.319990 0.044248 0.676562 0.123 Uiso 1 1 calc R U . . .
H75B H 0.261376 -0.008987 0.685514 0.123 Uiso 1 1 calc R U . . .
C81 C 0.1097(16) 0.3856(15) 0.6167(12) 0.411(18) Uiso 1 1 d D . . . .
H81A H 0.079938 0.347885 0.619251 0.617 Uiso 1 1 calc R U . . .
H81B H 0.088262 0.405629 0.585487 0.617 Uiso 1 1 calc R U . . .
H81C H 0.106640 0.414433 0.642679 0.617 Uiso 1 1 calc R U . . .
C82 C 0.1951(15) 0.3681(12) 0.6206(8) 0.288(11) Uiso 1 1 d D . . . .
H82A H 0.204099 0.339510 0.648566 0.345 Uiso 1 1 calc R U . . .
H82B H 0.220788 0.407361 0.634065 0.345 Uiso 1 1 calc R U . . .
C83 C 0.2555(14) 0.3430(14) 0.5947(10) 0.364(15) Uiso 1 1 d D . . . .
H83A H 0.227453 0.341233 0.560275 0.437 Uiso 1 1 calc R U . . .
H83B H 0.263531 0.299064 0.605306 0.437 Uiso 1 1 calc R U . . .
C84 C 0.3375(14) 0.3668(12) 0.5942(9) 0.300(11) Uiso 1 1 d D . . . .
H84A H 0.328566 0.401945 0.571099 0.360 Uiso 1 1 calc R U . . .
H84B H 0.357785 0.385715 0.626392 0.360 Uiso 1 1 calc R U . . .
C85 C 0.4067(15) 0.3308(12) 0.5838(9) 0.305(12) Uiso 1 1 d D . . . .
H85A H 0.401460 0.324432 0.548861 0.366 Uiso 1 1 calc R U . . .
H85B H 0.415427 0.290375 0.600843 0.366 Uiso 1 1 calc R U . . .
C86 C 0.4699(16) 0.3795(14) 0.6056(11) 0.396(17) Uiso 1 1 d D . . . .
H86A H 0.520546 0.364524 0.602295 0.595 Uiso 1 1 calc R U . . .
H86B H 0.457719 0.419114 0.588428 0.595 Uiso 1 1 calc R U . . .
H86C H 0.471504 0.385502 0.639732 0.595 Uiso 1 1 calc R U . . .
K1A K 0.71313(11) 0.13609(10) 0.79589(7) 0.0904(7) Uani 1 1 d . . . . .
B1A B 0.9350(4) 0.2079(4) 0.7573(3) 0.048(2) Uani 1 1 d . . . . .
B2A B 0.8847(5) 0.0918(4) 0.7589(3) 0.050(2) Uani 1 1 d . . . . .
O1A O 0.8627(2) 0.16377(18) 0.75748(14) 0.0441(12) Uani 1 1 d . . . . .
H1AA H 0.833793 0.167470 0.723332 0.053 Uiso 1 1 d R U . . .
C1A C 0.9972(4) 0.1570(3) 0.7495(3) 0.053(2) Uani 1 1 d . . . . .
H1AB H 0.993975 0.151414 0.714695 0.064 Uiso 1 1 calc R U . . .
H1AC H 1.050483 0.170570 0.765535 0.064 Uiso 1 1 calc R U . . .
C2A C 0.9780(4) 0.0968(3) 0.7712(3) 0.059(2) Uani 1 1 d . . . . .
H2AA H 0.999704 0.096961 0.806509 0.070 Uiso 1 1 calc R U . . .
H2AB H 1.000096 0.061027 0.757272 0.070 Uiso 1 1 calc R U . . .
C11A C 0.9132(4) 0.2627(3) 0.7172(3) 0.0442(18) Uani 1 1 d . . . . .
C12A C 0.9288(4) 0.3208(4) 0.7402(3) 0.0493(19) Uani 1 1 d . . . . .
C13A C 0.9229(4) 0.3747(4) 0.7131(4) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.934288 0.413697 0.728868 0.079 Uiso 1 1 calc R U . . .
C14A C 0.9008(5) 0.3726(4) 0.6635(4) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.897846 0.410225 0.645685 0.083 Uiso 1 1 calc R U . . .
C15A C 0.8825(4) 0.3163(4) 0.6388(3) 0.057(2) Uani 1 1 d . . . . .
C16A C 0.8907(4) 0.2621(3) 0.6675(3) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.880195 0.223027 0.651685 0.063 Uiso 1 1 calc R U . . .
C17A C 0.8574(5) 0.3140(4) 0.5835(3) 0.071(2) Uani 1 1 d . . . . .
C18A C 0.7724(5) 0.2920(5) 0.5681(3) 0.101(3) Uani 1 1 d . . . . .
H18D H 0.739559 0.320208 0.581499 0.151 Uiso 1 1 calc R U . . .
H18E H 0.768349 0.249734 0.580180 0.151 Uiso 1 1 calc R U . . .
H18F H 0.755102 0.292129 0.532877 0.151 Uiso 1 1 calc R U . . .
C19A C 0.9083(6) 0.2686(5) 0.5644(3) 0.108(3) Uani 1 1 d . . . . .
H19D H 0.894650 0.269887 0.529070 0.162 Uiso 1 1 calc R U . . .
H19E H 0.900056 0.226369 0.575179 0.162 Uiso 1 1 calc R U . . .
H19F H 0.962878 0.280197 0.576494 0.162 Uiso 1 1 calc R U . . .
C20A C 0.8613(6) 0.3777(5) 0.5598(3) 0.115(4) Uani 1 1 d . . . . .
H20D H 0.833363 0.408586 0.574309 0.173 Uiso 1 1 calc R U . . .
H20E H 0.837464 0.374677 0.525176 0.173 Uiso 1 1 calc R U . . .
H20F H 0.915697 0.390373 0.564707 0.173 Uiso 1 1 calc R U . . .
C21A C 0.9574(4) 0.2499(3) 0.8060(3) 0.0465(19) Uani 1 1 d . . . . .
C22A C 0.9531(4) 0.3137(4) 0.7928(3) 0.052(2) Uani 1 1 d . . . . .
C23A C 0.9741(5) 0.3593(4) 0.8279(4) 0.069(2) Uani 1 1 d . . . . .
H23A H 0.971845 0.402075 0.819148 0.083 Uiso 1 1 calc R U . . .
C24A C 0.9980(5) 0.3421(5) 0.8754(4) 0.078(3) Uani 1 1 d . . . . .
H24A H 1.011144 0.373783 0.899105 0.094 Uiso 1 1 calc R U . . .
C25A C 1.0038(4) 0.2799(5) 0.8903(3) 0.065(2) Uani 1 1 d . . . . .
C26A C 0.9825(4) 0.2348(4) 0.8543(3) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.985388 0.192123 0.863291 0.071 Uiso 1 1 calc R U . . .
C27A C 1.0310(5) 0.2619(5) 0.9441(3) 0.083(3) Uani 1 1 d . . . . .
C28A C 1.0737(11) 0.2010(7) 0.9498(4) 0.212(9) Uani 1 1 d . . . . .
H28D H 1.108783 0.199943 0.928167 0.318 Uiso 1 1 calc R U . . .
H28E H 1.036361 0.166728 0.941876 0.318 Uiso 1 1 calc R U . . .
H28F H 1.103863 0.196631 0.983225 0.318 Uiso 1 1 calc R U . . .
C29A C 0.9640(7) 0.2588(8) 0.9653(4) 0.180(7) Uani 1 1 d . . . . .
H29D H 0.935143 0.298098 0.959354 0.270 Uiso 1 1 calc R U . . .
H29E H 0.981845 0.251902 1.000089 0.270 Uiso 1 1 calc R U . . .
H29F H 0.930138 0.224414 0.950671 0.270 Uiso 1 1 calc R U . . .
C30A C 1.0869(8) 0.3082(6) 0.9733(4) 0.179(7) Uani 1 1 d . . . . .
H30D H 1.059096 0.346683 0.976904 0.269 Uiso 1 1 calc R U . . .
H30E H 1.127992 0.317448 0.956839 0.269 Uiso 1 1 calc R U . . .
H30F H 1.109971 0.290704 1.005196 0.269 Uiso 1 1 calc R U . . .
C31A C 0.8375(4) 0.0553(3) 0.7112(3) 0.0467(19) Uani 1 1 d . . . . .
C32A C 0.7960(4) 0.0053(3) 0.7253(3) 0.0435(18) Uani 1 1 d . . . . .
C33A C 0.7535(4) -0.0343(3) 0.6899(3) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.726192 -0.068472 0.699036 0.065 Uiso 1 1 calc R U . . .
C34A C 0.7506(4) -0.0245(4) 0.6414(3) 0.057(2) Uani 1 1 d . . . . .
H34A H 0.721284 -0.052035 0.617931 0.069 Uiso 1 1 calc R U . . .
C35A C 0.7898(4) 0.0250(4) 0.6269(3) 0.053(2) Uani 1 1 d . . . . .
C36A C 0.8329(4) 0.0640(3) 0.6629(3) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.860272 0.097961 0.653544 0.063 Uiso 1 1 calc R U . . .
C37A C 0.7893(4) 0.0360(4) 0.5735(3) 0.066(2) Uani 1 1 d . . . . .
C38A C 0.7586(6) 0.1015(5) 0.5590(3) 0.100(3) Uani 1 1 d . . . . .
H38D H 0.706518 0.105846 0.564572 0.149 Uiso 1 1 calc R U . . .
H38E H 0.756172 0.108210 0.524807 0.149 Uiso 1 1 calc R U . . .
H38F H 0.793358 0.132282 0.578370 0.149 Uiso 1 1 calc R U . . .
C39A C 0.8700(5) 0.0286(5) 0.5661(3) 0.093(3) Uani 1 1 d . . . . .
H39D H 0.887165 -0.014583 0.572890 0.139 Uiso 1 1 calc R U . . .
H39E H 0.905561 0.056635 0.587921 0.139 Uiso 1 1 calc R U . . .
H39F H 0.869742 0.038826 0.532685 0.139 Uiso 1 1 calc R U . . .
C40A C 0.7364(5) -0.0098(5) 0.5393(3) 0.093(3) Uani 1 1 d . . . . .
H40D H 0.755295 -0.052368 0.546809 0.139 Uiso 1 1 calc R U . . .
H40E H 0.736785 0.000154 0.505928 0.139 Uiso 1 1 calc R U . . .
H40F H 0.683296 -0.006307 0.543349 0.139 Uiso 1 1 calc R U . . .
C41A C 0.8519(4) 0.0550(3) 0.7989(3) 0.0475(19) Uani 1 1 d . . . . .
C42A C 0.8054(4) 0.0052(3) 0.7773(3) 0.0447(18) Uani 1 1 d . . . . .
C43A C 0.7754(4) -0.0356(3) 0.8058(3) 0.059(2) Uani 1 1 d . . . . .
H43A H 0.744572 -0.069841 0.791278 0.071 Uiso 1 1 calc R U . . .
C44A C 0.7899(5) -0.0269(4) 0.8548(3) 0.071(2) Uani 1 1 d . . . . .
H44A H 0.768491 -0.055450 0.873478 0.085 Uiso 1 1 calc R U . . .
C45A C 0.8346(5) 0.0220(4) 0.8779(3) 0.074(2) Uani 1 1 d . . . . .
C46A C 0.8649(4) 0.0620(4) 0.8483(3) 0.063(2) Uani 1 1 d . . . . .
H46A H 0.896291 0.095839 0.863029 0.076 Uiso 1 1 calc R U . . .
C47A C 0.8519(7) 0.0357(6) 0.9327(3) 0.111(4) Uani 1 1 d . . . . .
C48A C 0.8129(8) 0.1010(7) 0.9394(4) 0.145(5) Uani 1 1 d . . . . .
H48D H 0.835022 0.133637 0.922743 0.218 Uiso 1 1 calc R U . . .
H48E H 0.823009 0.111006 0.973734 0.218 Uiso 1 1 calc R U . . .
H48F H 0.756808 0.098523 0.925673 0.218 Uiso 1 1 calc R U . . .
C49A C 0.9377(7) 0.0464(6) 0.9527(3) 0.140(5) Uani 1 1 d . . . . .
H49D H 0.954775 0.081354 0.935877 0.210 Uiso 1 1 calc R U . . .
H49E H 0.966327 0.008742 0.948191 0.210 Uiso 1 1 calc R U . . .
H49F H 0.947612 0.055909 0.987196 0.210 Uiso 1 1 calc R U . . .
C50A C 0.8215(10) -0.0121(8) 0.9594(4) 0.243(11) Uani 1 1 d . . . . .
H50D H 0.766233 -0.018588 0.944666 0.365 Uiso 1 1 calc R U . . .
H50E H 0.828126 0.001336 0.992914 0.365 Uiso 1 1 calc R U . . .
H50F H 0.849748 -0.051163 0.958653 0.365 Uiso 1 1 calc R U . . .
O51A O 0.7155(3) 0.2043(3) 0.7170(2) 0.0811(17) Uani 1 1 d . . . . .
C52A C 0.6744(6) 0.1857(5) 0.6697(4) 0.105(3) Uani 1 1 d . . . . .
H52C H 0.642424 0.148396 0.671260 0.126 Uiso 1 1 calc R U . . .
H52D H 0.711211 0.175938 0.649707 0.126 Uiso 1 1 calc R U . . .
C53A C 0.6239(6) 0.2398(5) 0.6489(4) 0.108(3) Uani 1 1 d . . . . .
H53C H 0.618546 0.243069 0.613717 0.130 Uiso 1 1 calc R U . . .
H53D H 0.571650 0.235897 0.655123 0.130 Uiso 1 1 calc R U . . .
C54A C 0.6661(9) 0.2947(5) 0.6746(5) 0.148(5) Uani 1 1 d . . . . .
H54C H 0.702581 0.311830 0.656683 0.177 Uiso 1 1 calc R U . . .
H54D H 0.629100 0.327775 0.678230 0.177 Uiso 1 1 calc R U . . .
C55A C 0.7083(5) 0.2714(4) 0.7218(4) 0.102(3) Uani 1 1 d . . . . .
H55C H 0.760200 0.290928 0.731578 0.123 Uiso 1 1 calc R U . . .
H55D H 0.679355 0.281062 0.746494 0.123 Uiso 1 1 calc R U . . .
O61A O 0.7166(4) 0.2408(3) 0.8441(2) 0.106(2) Uani 1 1 d . . . . .
C62A C 0.6509(7) 0.2715(7) 0.8525(5) 0.161(6) Uani 1 1 d . . . . .
H62C H 0.612412 0.240430 0.857477 0.193 Uiso 1 1 calc R U . . .
H62D H 0.626460 0.297279 0.824178 0.193 Uiso 1 1 calc R U . . .
C63A C 0.6744(7) 0.3104(6) 0.8946(4) 0.123(4) Uani 1 1 d . . . . .
H63C H 0.647594 0.298069 0.919706 0.147 Uiso 1 1 calc R U . . .
H63D H 0.663161 0.354808 0.886362 0.147 Uiso 1 1 calc R U . . .
C64A C 0.7605(7) 0.2994(6) 0.9112(5) 0.131(4) Uani 1 1 d . . . . .
H64C H 0.788732 0.338126 0.923395 0.157 Uiso 1 1 calc R U . . .
H64D H 0.772665 0.266986 0.936612 0.157 Uiso 1 1 calc R U . . .
C65A C 0.7791(6) 0.2779(6) 0.8659(4) 0.125(4) Uani 1 1 d . . . . .
H65C H 0.784384 0.313649 0.845116 0.150 Uiso 1 1 calc R U . . .
H65D H 0.827995 0.253584 0.872894 0.150 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O61 2.655(6) . ?
K1 O51 2.665(5) . ?
K1 O71 2.767(5) . ?
K1 C42 3.079(6) . ?
K1 C41 3.193(6) . ?
K1 C1A 3.224(7) 1_455 ?
K1 C43 3.242(7) . ?
K1 C46 3.417(7) . ?
K1 C44 3.444(7) . ?
K1 C52 3.511(9) . ?
B1 O1 1.566(9) . ?
B1 C11 1.601(11) . ?
B1 C1 1.619(10) . ?
B1 C21 1.645(10) . ?
B2 O1 1.577(9) . ?
B2 C31 1.611(10) . ?
B2 C2 1.625(10) . ?
B2 C41 1.632(11) . ?
O1 H1 0.9001 . ?
C1 C2 1.560(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.381(9) . ?
C11 C12 1.411(9) . ?
C12 C13 1.394(10) . ?
C12 C22 1.466(10) . ?
C12 K1A 3.064(7) . ?
C13 C14 1.373(10) . ?
C13 K1A 3.167(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(10) . ?
C15 C17 1.519(11) . ?
C16 H16 0.9500 . ?
C17 C19 1.461(14) . ?
C17 C20 1.508(14) . ?
C17 C18 1.537(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.381(9) . ?
C21 C22 1.403(9) . ?
C22 C23 1.401(9) . ?
C22 K1A 3.238(7) . ?
C23 C24 1.389(9) . ?
C23 K1A 3.466(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(9) . ?
C25 C27 1.516(10) . ?
C26 H26 0.9500 . ?
C27 C30 1.485(11) . ?
C27 C28 1.488(11) . ?
C27 C29 1.509(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.394(9) . ?
C31 C32 1.415(9) . ?
C32 C33 1.381(9) . ?
C32 C42 1.481(10) . ?
C33 C34 1.369(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(10) . ?
C35 C37 1.517(11) . ?
C36 H36 0.9500 . ?
C37 C39 1.448(13) . ?
C37 C38 1.467(15) . ?
C37 C40 1.512(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.374(9) . ?
C41 C42 1.423(9) . ?
C42 C43 1.382(9) . ?
C43 C44 1.389(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(9) . ?
C45 C47 1.546(10) . ?
C46 H46 0.9500 . ?
C47 C50 1.520(11) . ?
C47 C48 1.520(11) . ?
C47 C49 1.531(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O51 C52 1.429(8) . ?
O51 C55 1.442(9) . ?
C52 C53 1.506(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.493(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.497(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.390(12) . ?
O61 C62 1.424(10) . ?
C62 C63 1.471(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.424(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.418(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.443(10) . ?
O71 C72 1.451(10) . ?
C72 C73 1.526(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.500(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.509(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C81 C82 1.538(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.543(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.548(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.541(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.549(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
K1A O61A 2.630(7) . ?
K1A O51A 2.699(6) . ?
K1A C41A 3.001(7) . ?
K1A O1A 3.167(4) . ?
K1A C46A 3.176(8) . ?
K1A C42A 3.360(7) . ?
K1A B2A 3.586(8) . ?
B1A O1A 1.595(8) . ?
B1A C1A 1.608(10) . ?
B1A C11A 1.624(11) . ?
B1A C21A 1.626(11) . ?
B2A O1A 1.591(9) . ?
B2A C41A 1.611(11) . ?
B2A C2A 1.612(11) . ?
B2A C31A 1.621(11) . ?
O1A H1AA 0.9907 . ?
C1A C2A 1.508(9) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C11A C16A 1.382(9) . ?
C11A C12A 1.405(9) . ?
C12A C13A 1.382(10) . ?
C12A C22A 1.470(10) . ?
C13A C14A 1.378(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.409(10) . ?
C15A C17A 1.538(11) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.519(11) . ?
C17A C20A 1.534(11) . ?
C17A C18A 1.541(11) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C26A 1.383(9) . ?
C21A C22A 1.419(9) . ?
C22A C23A 1.388(10) . ?
C23A C24A 1.372(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.399(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(10) . ?
C25A C27A 1.546(12) . ?
C26A H26A 0.9500 . ?
C27A C29A 1.462(13) . ?
C27A C28A 1.499(15) . ?
C27A C30A 1.508(12) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C36A 1.376(9) . ?
C31A C32A 1.415(9) . ?
C32A C33A 1.396(9) . ?
C32A C42A 1.456(9) . ?
C33A C34A 1.391(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.402(10) . ?
C35A C37A 1.544(10) . ?
C36A H36A 0.9500 . ?
C37A C39A 1.507(10) . ?
C37A C38A 1.527(11) . ?
C37A C40A 1.536(11) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C46A 1.384(9) . ?
C41A C42A 1.400(9) . ?
C42A C43A 1.386(9) . ?
C43A C44A 1.377(10) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.384(11) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.400(10) . ?
C45A C47A 1.551(12) . ?
C46A H46A 0.9500 . ?
C47A C50A 1.460(14) . ?
C47A C49A 1.509(14) . ?
C47A C48A 1.595(15) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
O51A C52A 1.430(10) . ?
O51A C55A 1.456(10) . ?
C52A C53A 1.500(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.490(14) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.465(13) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
O61A C65A 1.386(11) . ?
O61A C62A 1.410(12) . ?
C62A C63A 1.443(13) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.506(13) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.487(14) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 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
O61 K1 O51 101.7(2) . . ?
O61 K1 O71 81.71(19) . . ?
O51 K1 O71 87.91(16) . . ?
O61 K1 C42 107.3(2) . . ?
O51 K1 C42 150.4(2) . . ?
O71 K1 C42 102.17(18) . . ?
O61 K1 C41 113.6(2) . . ?
O51 K1 C41 139.31(19) . . ?
O71 K1 C41 78.12(17) . . ?
C42 K1 C41 26.14(16) . . ?
O61 K1 C1A 83.18(18) . 1_455 ?
O51 K1 C1A 96.89(17) . 1_455 ?
O71 K1 C1A 164.8(2) . 1_455 ?
C42 K1 C1A 80.67(19) . 1_455 ?
C41 K1 C1A 106.55(18) . 1_455 ?
O61 K1 C43 121.7(2) . . ?
O51 K1 C43 128.5(2) . . ?
O71 K1 C43 122.24(18) . . ?
C42 K1 C43 25.09(17) . . ?
C41 K1 C43 44.50(17) . . ?
C1A K1 C43 65.25(18) 1_455 . ?
O61 K1 C46 135.0(2) . . ?
O51 K1 C46 115.91(19) . . ?
O71 K1 C46 76.19(17) . . ?
C42 K1 C46 42.97(17) . . ?
C41 K1 C46 23.67(15) . . ?
C1A K1 C46 114.00(17) 1_455 . ?
C43 K1 C46 49.21(17) . . ?
O61 K1 C44 145.4(2) . . ?
O51 K1 C44 108.1(2) . . ?
O71 K1 C44 116.05(19) . . ?
C42 K1 C44 42.45(19) . . ?
C41 K1 C44 49.31(18) . . ?
C1A K1 C44 76.23(19) 1_455 . ?
C43 K1 C44 23.73(17) . . ?
C46 K1 C44 40.65(16) . . ?
O61 K1 C52 114.5(2) . . ?
O51 K1 C52 21.70(16) . . ?
O71 K1 C52 106.68(18) . . ?
C42 K1 C52 131.7(2) . . ?
C41 K1 C52 131.9(2) . . ?
C1A K1 C52 81.27(19) 1_455 . ?
C43 K1 C52 107.8(2) . . ?
C46 K1 C52 109.2(2) . . ?
C44 K1 C52 89.7(2) . . ?
O1 B1 C11 110.4(5) . . ?
O1 B1 C1 99.3(5) . . ?
C11 B1 C1 120.0(6) . . ?
O1 B1 C21 112.1(5) . . ?
C11 B1 C21 99.8(5) . . ?
C1 B1 C21 115.6(6) . . ?
O1 B2 C31 110.8(6) . . ?
O1 B2 C2 99.3(5) . . ?
C31 B2 C2 117.3(6) . . ?
O1 B2 C41 112.3(5) . . ?
C31 B2 C41 99.9(6) . . ?
C2 B2 C41 117.7(6) . . ?
B1 O1 B2 114.6(5) . . ?
B1 O1 H1 111.9 . . ?
B2 O1 H1 110.5 . . ?
C2 C1 B1 104.5(5) . . ?
C2 C1 H1A 110.8 . . ?
B1 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
B1 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 B2 104.5(5) . . ?
C1 C2 H2A 110.8 . . ?
B2 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
B2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C16 C11 C12 117.0(6) . . ?
C16 C11 B1 133.7(7) . . ?
C12 C11 B1 109.3(6) . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 C22 128.3(7) . . ?
C11 C12 C22 111.0(6) . . ?
C13 C12 K1A 81.3(5) . . ?
C11 C12 K1A 111.1(4) . . ?
C22 C12 K1A 83.3(4) . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 K1A 115.9(6) . . ?
C12 C13 K1A 73.0(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
K1A C13 H13 81.7 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 116.7(7) . . ?
C14 C15 C17 122.4(8) . . ?
C16 C15 C17 120.9(8) . . ?
C11 C16 C15 123.9(7) . . ?
C11 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C19 C17 C20 114.7(10) . . ?
C19 C17 C15 111.6(8) . . ?
C20 C17 C15 112.6(8) . . ?
C19 C17 C18 110.5(11) . . ?
C20 C17 C18 99.2(10) . . ?
C15 C17 C18 107.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.2(6) . . ?
C26 C21 B1 132.9(6) . . ?
C22 C21 B1 107.9(6) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 C12 129.2(7) . . ?
C21 C22 C12 111.4(6) . . ?
C23 C22 K1A 87.2(4) . . ?
C21 C22 K1A 118.2(4) . . ?
C12 C22 K1A 70.0(4) . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 K1A 130.1(4) . . ?
C22 C23 K1A 69.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
K1A C23 H23 73.5 . . ?
C25 C24 C23 121.7(6) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.4(6) . . ?
C24 C25 C27 119.8(7) . . ?
C26 C25 C27 122.8(7) . . ?
C21 C26 C25 122.3(6) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C30 C27 C28 109.3(9) . . ?
C30 C27 C29 107.9(11) . . ?
C28 C27 C29 105.1(9) . . ?
C30 C27 C25 112.1(7) . . ?
C28 C27 C25 114.1(7) . . ?
C29 C27 C25 107.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.1(6) . . ?
C36 C31 B2 132.6(7) . . ?
C32 C31 B2 110.3(6) . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 C42 129.4(7) . . ?
C31 C32 C42 109.8(6) . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.7(7) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 117.2(7) . . ?
C34 C35 C37 121.5(8) . . ?
C36 C35 C37 121.2(8) . . ?
C31 C36 C35 122.6(7) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C39 C37 C38 113.9(14) . . ?
C39 C37 C40 106.0(10) . . ?
C38 C37 C40 101.4(12) . . ?
C39 C37 C35 111.4(7) . . ?
C38 C37 C35 111.4(7) . . ?
C40 C37 C35 112.2(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.2(6) . . ?
C46 C41 B2 133.4(6) . . ?
C42 C41 B2 108.3(6) . . ?
C46 C41 K1 87.4(4) . . ?
C42 C41 K1 72.4(3) . . ?
B2 C41 K1 109.1(4) . . ?
C43 C42 C41 120.7(7) . . ?
C43 C42 C32 127.8(7) . . ?
C41 C42 C32 111.5(7) . . ?
C43 C42 K1 84.1(4) . . ?
C41 C42 K1 81.4(4) . . ?
C32 C42 K1 102.7(4) . . ?
C42 C43 C44 118.8(7) . . ?
C42 C43 K1 70.8(4) . . ?
C44 C43 K1 86.3(4) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
K1 C43 H43 112.7 . . ?
C43 C44 C45 122.7(7) . . ?
C43 C44 K1 69.9(4) . . ?
C45 C44 K1 83.2(4) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
K1 C44 H44 118.7 . . ?
C44 C45 C46 116.8(7) . . ?
C44 C45 C47 122.6(7) . . ?
C46 C45 C47 120.6(7) . . ?
C41 C46 C45 122.8(6) . . ?
C41 C46 K1 69.0(4) . . ?
C45 C46 K1 84.2(4) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
K1 C46 H46 118.8 . . ?
C50 C47 C48 110.1(8) . . ?
C50 C47 C49 107.2(8) . . ?
C48 C47 C49 107.0(8) . . ?
C50 C47 C45 113.0(7) . . ?
C48 C47 C45 110.1(6) . . ?
C49 C47 C45 109.2(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 O51 C55 108.2(6) . . ?
C52 O51 K1 114.7(4) . . ?
C55 O51 K1 124.4(5) . . ?
O51 C52 C53 107.2(7) . . ?
O51 C52 K1 43.6(3) . . ?
C53 C52 K1 138.1(6) . . ?
O51 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
K1 C52 H52A 108.9 . . ?
O51 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
K1 C52 H52B 69.9 . . ?
H52A C52 H52B 108.5 . . ?
C54 C53 C52 103.1(7) . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 102.2(7) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
O51 C55 C54 105.3(7) . . ?
O51 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
O51 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C65 O61 C62 107.8(8) . . ?
C65 O61 K1 119.8(6) . . ?
C62 O61 K1 130.0(6) . . ?
O61 C62 C63 104.6(9) . . ?
O61 C62 H62A 110.8 . . ?
C63 C62 H62A 110.8 . . ?
O61 C62 H62B 110.8 . . ?
C63 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 110.1(11) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 103.5(12) . . ?
C65 C64 H64A 111.1 . . ?
C63 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C63 C64 H64B 111.1 . . ?
H64A C64 H64B 109.0 . . ?
O61 C65 C64 111.5(10) . . ?
O61 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
O61 C65 H65B 109.3 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C75 O71 C72 109.3(7) . . ?
C75 O71 K1 112.2(5) . . ?
C72 O71 K1 122.9(5) . . ?
O71 C72 C73 105.0(9) . . ?
O71 C72 H72A 110.7 . . ?
C73 C72 H72A 110.7 . . ?
O71 C72 H72B 110.7 . . ?
C73 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C74 C73 C72 105.5(9) . . ?
C74 C73 H73A 110.6 . . ?
C72 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C72 C73 H73B 110.6 . . ?
H73A C73 H73B 108.8 . . ?
C73 C74 C75 101.3(9) . . ?
C73 C74 H74A 111.5 . . ?
C75 C74 H74A 111.5 . . ?
C73 C74 H74B 111.5 . . ?
C75 C74 H74B 111.5 . . ?
H74A C74 H74B 109.3 . . ?
O71 C75 C74 106.9(9) . . ?
O71 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
O71 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 C83 147(3) . . ?
C81 C82 H82A 100.1 . . ?
C83 C82 H82A 100.1 . . ?
C81 C82 H82B 100.1 . . ?
C83 C82 H82B 100.1 . . ?
H82A C82 H82B 104.2 . . ?
C82 C83 C84 131(3) . . ?
C82 C83 H83A 104.6 . . ?
C84 C83 H83A 104.6 . . ?
C82 C83 H83B 104.6 . . ?
C84 C83 H83B 104.6 . . ?
H83A C83 H83B 105.7 . . ?
C85 C84 C83 129(2) . . ?
C85 C84 H84A 105.0 . . ?
C83 C84 H84A 105.0 . . ?
C85 C84 H84B 105.0 . . ?
C83 C84 H84B 105.0 . . ?
H84A C84 H84B 105.8 . . ?
C84 C85 C86 96.8(19) . . ?
C84 C85 H85A 112.4 . . ?
C86 C85 H85A 112.4 . . ?
C84 C85 H85B 112.4 . . ?
C86 C85 H85B 112.4 . . ?
H85A C85 H85B 110.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O61A K1A O51A 88.4(2) . . ?
O61A K1A C41A 124.5(2) . . ?
O51A K1A C41A 99.18(18) . . ?
O61A K1A C12 101.6(2) . . ?
O51A K1A C12 114.37(19) . . ?
C41A K1A C12 123.4(2) . . ?
O61A K1A C13 105.2(2) . . ?
O51A K1A C13 139.0(2) . . ?
C41A K1A C13 103.8(2) . . ?
C12 K1A C13 25.78(18) . . ?
O61A K1A O1A 96.12(18) . . ?
O51A K1A O1A 54.80(14) . . ?
C41A K1A O1A 50.74(16) . . ?
C12 K1A O1A 159.11(17) . . ?
C13 K1A O1A 153.92(18) . . ?
O61A K1A C46A 105.8(2) . . ?
O51A K1A C46A 118.9(2) . . ?
C41A K1A C46A 25.69(18) . . ?
C12 K1A C46A 119.8(2) . . ?
C13 K1A C46A 94.8(2) . . ?
O1A K1A C46A 64.57(18) . . ?
O61A K1A C22 117.0(2) . . ?
O51A K1A C22 91.91(18) . . ?
C41A K1A C22 117.6(2) . . ?
C12 K1A C22 26.72(17) . . ?
C13 K1A C22 47.4(2) . . ?
O1A K1A C22 133.07(16) . . ?
C46A K1A C22 127.8(2) . . ?
O61A K1A C42A 148.0(2) . . ?
O51A K1A C42A 102.37(18) . . ?
C41A K1A C42A 24.61(16) . . ?
C12 K1A C42A 101.1(2) . . ?
C13 K1A C42A 86.4(2) . . ?
O1A K1A C42A 67.66(15) . . ?
C46A K1A C42A 42.71(18) . . ?
C22 K1A C42A 92.98(19) . . ?
O61A K1A C23 140.0(2) . . ?
O51A K1A C23 86.87(18) . . ?
C41A K1A C23 95.5(2) . . ?
C12 K1A C23 46.24(19) . . ?
C13 K1A C23 57.8(2) . . ?
O1A K1A C23 112.93(16) . . ?
C46A K1A C23 111.3(2) . . ?
C22 K1A C23 23.81(16) . . ?
C42A K1A C23 71.40(18) . . ?
O61A K1A B2A 117.9(2) . . ?
O51A K1A B2A 73.18(18) . . ?
C41A K1A B2A 26.45(19) . . ?
C12 K1A B2A 140.3(2) . . ?
C13 K1A B2A 127.6(2) . . ?
O1A K1A B2A 26.32(15) . . ?
C46A K1A B2A 47.3(2) . . ?
C22 K1A B2A 122.25(19) . . ?
C42A K1A B2A 41.42(18) . . ?
C23 K1A B2A 98.56(19) . . ?
O1A B1A C1A 100.3(5) . . ?
O1A B1A C11A 112.3(6) . . ?
C1A B1A C11A 116.6(6) . . ?
O1A B1A C21A 110.9(5) . . ?
C1A B1A C21A 117.5(6) . . ?
C11A B1A C21A 99.8(6) . . ?
O1A B2A C41A 111.5(6) . . ?
O1A B2A C2A 100.0(5) . . ?
C41A B2A C2A 114.1(6) . . ?
O1A B2A C31A 111.9(6) . . ?
C41A B2A C31A 99.2(6) . . ?
C2A B2A C31A 120.6(6) . . ?
O1A B2A K1A 62.0(3) . . ?
C41A B2A K1A 56.1(3) . . ?
C2A B2A K1A 145.1(5) . . ?
C31A B2A K1A 94.3(4) . . ?
B2A O1A B1A 112.6(5) . . ?
B2A O1A K1A 91.7(3) . . ?
B1A O1A K1A 148.8(3) . . ?
B2A O1A H1AA 99.7 . . ?
B1A O1A H1AA 100.0 . . ?
K1A O1A H1AA 94.6 . . ?
C2A C1A B1A 107.0(5) . . ?
C2A C1A K1 90.7(4) . 1_655 ?
B1A C1A K1 160.8(4) . 1_655 ?
C2A C1A H1AB 110.3 . . ?
B1A C1A H1AB 110.3 . . ?
K1 C1A H1AB 68.7 1_655 . ?
C2A C1A H1AC 110.3 . . ?
B1A C1A H1AC 110.3 . . ?
K1 C1A H1AC 54.9 1_655 . ?
H1AB C1A H1AC 108.6 . . ?
C1A C2A B2A 106.9(6) . . ?
C1A C2A H2AA 110.3 . . ?
B2A C2A H2AA 110.3 . . ?
C1A C2A H2AB 110.3 . . ?
B2A C2A H2AB 110.3 . . ?
H2AA C2A H2AB 108.6 . . ?
C16A C11A C12A 117.7(7) . . ?
C16A C11A B1A 132.9(7) . . ?
C12A C11A B1A 109.1(6) . . ?
C13A C12A C11A 120.0(7) . . ?
C13A C12A C22A 128.7(8) . . ?
C11A C12A C22A 111.2(7) . . ?
C14A C13A C12A 120.9(7) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 121.4(7) . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A H14A 119.3 . . ?
C14A C15A C16A 116.2(7) . . ?
C14A C15A C17A 121.4(8) . . ?
C16A C15A C17A 122.4(8) . . ?
C11A C16A C15A 123.7(7) . . ?
C11A C16A H16A 118.2 . . ?
C15A C16A H16A 118.2 . . ?
C19A C17A C20A 108.5(7) . . ?
C19A C17A C15A 110.0(7) . . ?
C20A C17A C15A 113.2(8) . . ?
C19A C17A C18A 109.1(8) . . ?
C20A C17A C18A 107.1(8) . . ?
C15A C17A C18A 108.8(6) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26A C21A C22A 118.4(6) . . ?
C26A C21A B1A 132.8(7) . . ?
C22A C21A B1A 108.8(7) . . ?
C23A C22A C21A 120.1(7) . . ?
C23A C22A C12A 129.0(8) . . ?
C21A C22A C12A 110.9(7) . . ?
C24A C23A C22A 119.4(8) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C23A C24A C25A 122.8(8) . . ?
C23A C24A H24A 118.6 . . ?
C25A C24A H24A 118.6 . . ?
C26A C25A C24A 116.7(8) . . ?
C26A C25A C27A 121.7(9) . . ?
C24A C25A C27A 121.7(8) . . ?
C21A C26A C25A 122.6(7) . . ?
C21A C26A H26A 118.7 . . ?
C25A C26A H26A 118.7 . . ?
C29A C27A C28A 110.9(12) . . ?
C29A C27A C30A 107.0(10) . . ?
C28A C27A C30A 105.5(11) . . ?
C29A C27A C25A 109.6(8) . . ?
C28A C27A C25A 110.8(8) . . ?
C30A C27A C25A 113.1(8) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C36A C31A C32A 118.7(6) . . ?
C36A C31A B2A 132.3(7) . . ?
C32A C31A B2A 108.9(6) . . ?
C33A C32A C31A 118.8(7) . . ?
C33A C32A C42A 130.3(7) . . ?
C31A C32A C42A 110.8(6) . . ?
C34A C33A C32A 120.9(7) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C35A C34A C33A 121.0(7) . . ?
C35A C34A H34A 119.5 . . ?
C33A C34A H34A 119.5 . . ?
C34A C35A C36A 117.4(7) . . ?
C34A C35A C37A 122.1(8) . . ?
C36A C35A C37A 120.5(8) . . ?
C31A C36A C35A 123.1(7) . . ?
C31A C36A H36A 118.5 . . ?
C35A C36A H36A 118.5 . . ?
C39A C37A C38A 110.4(7) . . ?
C39A C37A C40A 107.4(7) . . ?
C38A C37A C40A 107.0(7) . . ?
C39A C37A C35A 110.2(6) . . ?
C38A C37A C35A 109.0(6) . . ?
C40A C37A C35A 112.8(7) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C46A C41A C42A 118.0(7) . . ?
C46A C41A B2A 132.2(7) . . ?
C42A C41A B2A 109.7(6) . . ?
C46A C41A K1A 84.2(4) . . ?
C42A C41A K1A 92.2(4) . . ?
B2A C41A K1A 97.5(4) . . ?
C43A C42A C41A 119.4(7) . . ?
C43A C42A C32A 129.6(7) . . ?
C41A C42A C32A 111.0(7) . . ?
C43A C42A K1A 99.4(4) . . ?
C41A C42A K1A 63.2(4) . . ?
C32A C42A K1A 102.8(4) . . ?
C44A C43A C42A 120.7(7) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 122.1(8) . . ?
C43A C44A H44A 118.9 . . ?
C45A C44A H44A 118.9 . . ?
C44A C45A C46A 115.9(8) . . ?
C44A C45A C47A 125.1(9) . . ?
C46A C45A C47A 118.9(9) . . ?
C41A C46A C45A 123.8(7) . . ?
C41A C46A K1A 70.1(4) . . ?
C45A C46A K1A 100.7(5) . . ?
C41A C46A H46A 118.1 . . ?
C45A C46A H46A 118.1 . . ?
K1A C46A H46A 99.5 . . ?
C50A C47A C49A 112.0(10) . . ?
C50A C47A C45A 112.9(9) . . ?
C49A C47A C45A 110.4(9) . . ?
C50A C47A C48A 109.2(12) . . ?
C49A C47A C48A 104.4(10) . . ?
C45A C47A C48A 107.6(8) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C52A O51A C55A 109.2(7) . . ?
C52A O51A K1A 122.2(6) . . ?
C55A O51A K1A 116.0(6) . . ?
O51A C52A C53A 106.2(8) . . ?
O51A C52A H52C 110.5 . . ?
C53A C52A H52C 110.5 . . ?
O51A C52A H52D 110.5 . . ?
C53A C52A H52D 110.5 . . ?
H52C C52A H52D 108.7 . . ?
C54A C53A C52A 103.6(9) . . ?
C54A C53A H53C 111.0 . . ?
C52A C53A H53C 111.0 . . ?
C54A C53A H53D 111.0 . . ?
C52A C53A H53D 111.0 . . ?
H53C C53A H53D 109.0 . . ?
C55A C54A C53A 105.6(9) . . ?
C55A C54A H54C 110.6 . . ?
C53A C54A H54C 110.6 . . ?
C55A C54A H54D 110.6 . . ?
C53A C54A H54D 110.6 . . ?
H54C C54A H54D 108.7 . . ?
O51A C55A C54A 106.7(8) . . ?
O51A C55A H55C 110.4 . . ?
C54A C55A H55C 110.4 . . ?
O51A C55A H55D 110.4 . . ?
C54A C55A H55D 110.4 . . ?
H55C C55A H55D 108.6 . . ?
C65A O61A C62A 105.1(8) . . ?
C65A O61A K1A 129.9(6) . . ?
C62A O61A K1A 125.0(6) . . ?
O61A C62A C63A 109.2(9) . . ?
O61A C62A H62C 109.8 . . ?
C63A C62A H62C 109.8 . . ?
O61A C62A H62D 109.8 . . ?
C63A C62A H62D 109.8 . . ?
H62C C62A H62D 108.3 . . ?
C62A C63A C64A 103.8(9) . . ?
C62A C63A H63C 111.0 . . ?
C64A C63A H63C 111.0 . . ?
C62A C63A H63D 111.0 . . ?
C64A C63A H63D 111.0 . . ?
H63C C63A H63D 109.0 . . ?
C65A C64A C63A 101.3(9) . . ?
C65A C64A H64C 111.5 . . ?
C63A C64A H64C 111.5 . . ?
C65A C64A H64D 111.5 . . ?
C63A C64A H64D 111.5 . . ?
H64C C64A H64D 109.3 . . ?
O61A C65A C64A 104.4(9) . . ?
O61A C65A H65C 110.9 . . ?
C64A C65A H65C 110.9 . . ?
O61A C65A H65D 110.9 . . ?
C64A C65A H65D 110.9 . . ?
H65C C65A H65D 108.9 . . ?

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
C11 B1 O1 B2 141.3(6) . . . . ?
C1 B1 O1 B2 14.3(7) . . . . ?
C21 B1 O1 B2 -108.3(6) . . . . ?
C31 B2 O1 B1 -113.5(6) . . . . ?
C2 B2 O1 B1 10.5(7) . . . . ?
C41 B2 O1 B1 135.8(6) . . . . ?
O1 B1 C1 C2 -34.6(6) . . . . ?
C11 B1 C1 C2 -154.9(6) . . . . ?
C21 B1 C1 C2 85.5(7) . . . . ?
B1 C1 C2 B2 43.6(6) . . . . ?
O1 B2 C2 C1 -32.4(6) . . . . ?
C31 B2 C2 C1 87.0(7) . . . . ?
C41 B2 C2 C1 -153.7(6) . . . . ?
O1 B1 C11 C16 -54.1(10) . . . . ?
C1 B1 C11 C16 60.5(10) . . . . ?
C21 B1 C11 C16 -172.2(7) . . . . ?
O1 B1 C11 C12 123.6(6) . . . . ?
C1 B1 C11 C12 -121.8(6) . . . . ?
C21 B1 C11 C12 5.5(7) . . . . ?
C16 C11 C12 C13 -0.8(10) . . . . ?
B1 C11 C12 C13 -178.9(6) . . . . ?
C16 C11 C12 C22 176.2(6) . . . . ?
B1 C11 C12 C22 -2.0(7) . . . . ?
C16 C11 C12 K1A -93.0(6) . . . . ?
B1 C11 C12 K1A 88.8(5) . . . . ?
C11 C12 C13 C14 1.1(11) . . . . ?
C22 C12 C13 C14 -175.2(7) . . . . ?
K1A C12 C13 C14 110.5(8) . . . . ?
C11 C12 C13 K1A -109.4(6) . . . . ?
C22 C12 C13 K1A 74.2(7) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
K1A C13 C14 C15 84.1(9) . . . . ?
C13 C14 C15 C16 -0.4(12) . . . . ?
C13 C14 C15 C17 179.2(8) . . . . ?
C12 C11 C16 C15 -0.2(10) . . . . ?
B1 C11 C16 C15 177.4(7) . . . . ?
C14 C15 C16 C11 0.8(11) . . . . ?
C17 C15 C16 C11 -178.8(7) . . . . ?
C14 C15 C17 C19 122.3(11) . . . . ?
C16 C15 C17 C19 -58.1(13) . . . . ?
C14 C15 C17 C20 -8.2(14) . . . . ?
C16 C15 C17 C20 171.3(10) . . . . ?
C14 C15 C17 C18 -116.3(10) . . . . ?
C16 C15 C17 C18 63.2(12) . . . . ?
O1 B1 C21 C26 56.9(9) . . . . ?
C11 B1 C21 C26 173.8(6) . . . . ?
C1 B1 C21 C26 -55.9(9) . . . . ?
O1 B1 C21 C22 -124.3(6) . . . . ?
C11 B1 C21 C22 -7.4(6) . . . . ?
C1 B1 C21 C22 122.9(6) . . . . ?
C26 C21 C22 C23 4.1(9) . . . . ?
B1 C21 C22 C23 -174.9(6) . . . . ?
C26 C21 C22 C12 -174.1(6) . . . . ?
B1 C21 C22 C12 6.9(7) . . . . ?
C26 C21 C22 K1A 107.8(6) . . . . ?
B1 C21 C22 K1A -71.2(6) . . . . ?
C13 C12 C22 C23 -4.6(12) . . . . ?
C11 C12 C22 C23 178.7(6) . . . . ?
K1A C12 C22 C23 68.7(7) . . . . ?
C13 C12 C22 C21 173.3(7) . . . . ?
C11 C12 C22 C21 -3.3(8) . . . . ?
K1A C12 C22 C21 -113.4(5) . . . . ?
C13 C12 C22 K1A -73.3(7) . . . . ?
C11 C12 C22 K1A 110.1(5) . . . . ?
C21 C22 C23 C24 -4.1(9) . . . . ?
C12 C22 C23 C24 173.7(6) . . . . ?
K1A C22 C23 C24 -125.1(6) . . . . ?
C21 C22 C23 K1A 121.0(6) . . . . ?
C12 C22 C23 K1A -61.2(6) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
K1A C23 C24 C25 -85.6(8) . . . . ?
C23 C24 C25 C26 1.7(9) . . . . ?
C23 C24 C25 C27 -176.1(6) . . . . ?
C22 C21 C26 C25 -1.2(9) . . . . ?
B1 C21 C26 C25 177.5(6) . . . . ?
C24 C25 C26 C21 -1.7(9) . . . . ?
C27 C25 C26 C21 176.1(6) . . . . ?
C24 C25 C27 C30 -42.4(12) . . . . ?
C26 C25 C27 C30 140.0(10) . . . . ?
C24 C25 C27 C28 -167.3(8) . . . . ?
C26 C25 C27 C28 15.0(10) . . . . ?
C24 C25 C27 C29 76.3(10) . . . . ?
C26 C25 C27 C29 -101.4(10) . . . . ?
O1 B2 C31 C36 59.1(9) . . . . ?
C2 B2 C31 C36 -54.0(10) . . . . ?
C41 B2 C31 C36 177.6(6) . . . . ?
O1 B2 C31 C32 -122.6(6) . . . . ?
C2 B2 C31 C32 124.3(6) . . . . ?
C41 B2 C31 C32 -4.1(7) . . . . ?
C36 C31 C32 C33 -1.2(9) . . . . ?
B2 C31 C32 C33 -179.8(6) . . . . ?
C36 C31 C32 C42 -179.6(5) . . . . ?
B2 C31 C32 C42 1.8(7) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C42 C32 C33 C34 178.0(7) . . . . ?
C32 C33 C34 C35 1.6(11) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C33 C34 C35 C37 178.9(7) . . . . ?
C32 C31 C36 C35 1.1(9) . . . . ?
B2 C31 C36 C35 179.3(6) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C37 C35 C36 C31 179.7(6) . . . . ?
C34 C35 C37 C39 84.8(13) . . . . ?
C36 C35 C37 C39 -94.6(12) . . . . ?
C34 C35 C37 C38 -146.8(14) . . . . ?
C36 C35 C37 C38 33.9(15) . . . . ?
C34 C35 C37 C40 -33.9(12) . . . . ?
C36 C35 C37 C40 146.8(10) . . . . ?
O1 B2 C41 C46 -59.7(9) . . . . ?
C31 B2 C41 C46 -177.2(7) . . . . ?
C2 B2 C41 C46 54.7(10) . . . . ?
O1 B2 C41 C42 122.6(6) . . . . ?
C31 B2 C41 C42 5.1(6) . . . . ?
C2 B2 C41 C42 -123.0(6) . . . . ?
O1 B2 C41 K1 45.4(6) . . . . ?
C31 B2 C41 K1 -72.1(5) . . . . ?
C2 B2 C41 K1 159.8(5) . . . . ?
C46 C41 C42 C43 -0.8(9) . . . . ?
B2 C41 C42 C43 177.3(6) . . . . ?
K1 C41 C42 C43 -77.8(6) . . . . ?
C46 C41 C42 C32 177.3(6) . . . . ?
B2 C41 C42 C32 -4.6(7) . . . . ?
K1 C41 C42 C32 100.3(5) . . . . ?
C46 C41 C42 K1 77.0(5) . . . . ?
B2 C41 C42 K1 -104.9(4) . . . . ?
C33 C32 C42 C43 1.6(11) . . . . ?
C31 C32 C42 C43 179.8(6) . . . . ?
C33 C32 C42 C41 -176.4(6) . . . . ?
C31 C32 C42 C41 1.8(7) . . . . ?
C33 C32 C42 K1 -90.7(7) . . . . ?
C31 C32 C42 K1 87.5(5) . . . . ?
C41 C42 C43 C44 2.0(10) . . . . ?
C32 C42 C43 C44 -175.8(6) . . . . ?
K1 C42 C43 C44 -74.4(6) . . . . ?
C41 C42 C43 K1 76.4(5) . . . . ?
C32 C42 C43 K1 -101.5(7) . . . . ?
C42 C43 C44 C45 -1.8(10) . . . . ?
K1 C43 C44 C45 -67.5(7) . . . . ?
C42 C43 C44 K1 65.7(6) . . . . ?
C43 C44 C45 C46 0.4(10) . . . . ?
K1 C44 C45 C46 -60.5(6) . . . . ?
C43 C44 C45 C47 -178.2(7) . . . . ?
K1 C44 C45 C47 120.9(6) . . . . ?
C42 C41 C46 C45 -0.6(9) . . . . ?
B2 C41 C46 C45 -178.2(6) . . . . ?
K1 C41 C46 C45 67.8(6) . . . . ?
C42 C41 C46 K1 -68.4(5) . . . . ?
B2 C41 C46 K1 114.0(7) . . . . ?
C44 C45 C46 C41 0.8(10) . . . . ?
C47 C45 C46 C41 179.4(6) . . . . ?
C44 C45 C46 K1 61.2(6) . . . . ?
C47 C45 C46 K1 -120.2(6) . . . . ?
C44 C45 C47 C50 1.2(11) . . . . ?
C46 C45 C47 C50 -177.4(8) . . . . ?
C44 C45 C47 C48 -122.4(8) . . . . ?
C46 C45 C47 C48 59.1(9) . . . . ?
C44 C45 C47 C49 120.4(8) . . . . ?
C46 C45 C47 C49 -58.1(9) . . . . ?
C55 O51 C52 C53 0.1(8) . . . . ?
K1 O51 C52 C53 -143.5(5) . . . . ?
C55 O51 C52 K1 143.6(7) . . . . ?
O51 C52 C53 C54 22.3(8) . . . . ?
K1 C52 C53 C54 -15.5(10) . . . . ?
C52 C53 C54 C55 -35.0(8) . . . . ?
C52 O51 C55 C54 -22.7(8) . . . . ?
K1 O51 C55 C54 116.5(6) . . . . ?
C53 C54 C55 O51 36.1(8) . . . . ?
C65 O61 C62 C63 -8.5(14) . . . . ?
K1 O61 C62 C63 -170.6(8) . . . . ?
O61 C62 C63 C64 -1.0(18) . . . . ?
C62 C63 C64 C65 10(2) . . . . ?
C62 O61 C65 C64 15.6(17) . . . . ?
K1 O61 C65 C64 179.8(11) . . . . ?
C63 C64 C65 O61 -16(2) . . . . ?
C75 O71 C72 C73 -2.1(10) . . . . ?
K1 O71 C72 C73 132.5(7) . . . . ?
O71 C72 C73 C74 22.7(12) . . . . ?
C72 C73 C74 C75 -33.2(12) . . . . ?
C72 O71 C75 C74 -19.4(9) . . . . ?
K1 O71 C75 C74 -159.1(6) . . . . ?
C73 C74 C75 O71 32.4(10) . . . . ?
C81 C82 C83 C84 133(4) . . . . ?
C82 C83 C84 C85 156(3) . . . . ?
C83 C84 C85 C86 -163(3) . . . . ?
C41A B2A O1A B1A 132.7(6) . . . . ?
C2A B2A O1A B1A 11.7(7) . . . . ?
C31A B2A O1A B1A -117.2(6) . . . . ?
K1A B2A O1A B1A 159.9(4) . . . . ?
C41A B2A O1A K1A -27.2(5) . . . . ?
C2A B2A O1A K1A -148.2(4) . . . . ?
C31A B2A O1A K1A 82.9(5) . . . . ?
C1A B1A O1A B2A 9.3(7) . . . . ?
C11A B1A O1A B2A 133.8(6) . . . . ?
C21A B1A O1A B2A -115.5(6) . . . . ?
C1A B1A O1A K1A 147.8(5) . . . . ?
C11A B1A O1A K1A -87.7(8) . . . . ?
C21A B1A O1A K1A 22.9(11) . . . . ?
O1A B1A C1A C2A -28.8(7) . . . . ?
C11A B1A C1A C2A -150.3(6) . . . . ?
C21A B1A C1A C2A 91.3(7) . . . . ?
O1A B1A C1A K1 174.5(12) . . . 1_655 ?
C11A B1A C1A K1 53.1(17) . . . 1_655 ?
C21A B1A C1A K1 -65.3(17) . . . 1_655 ?
B1A C1A C2A B2A 38.6(7) . . . . ?
K1 C1A C2A B2A -148.9(5) 1_655 . . . ?
O1A B2A C2A C1A -30.2(7) . . . . ?
C41A B2A C2A C1A -149.4(6) . . . . ?
C31A B2A C2A C1A 92.8(7) . . . . ?
K1A B2A C2A C1A -84.7(9) . . . . ?
O1A B1A C11A C16A -64.5(9) . . . . ?
C1A B1A C11A C16A 50.4(10) . . . . ?
C21A B1A C11A C16A 178.0(7) . . . . ?
O1A B1A C11A C12A 122.3(6) . . . . ?
C1A B1A C11A C12A -122.8(6) . . . . ?
C21A B1A C11A C12A 4.8(6) . . . . ?
C16A C11A C12A C13A -1.4(9) . . . . ?
B1A C11A C12A C13A 173.0(6) . . . . ?
C16A C11A C12A C22A -179.1(6) . . . . ?
B1A C11A C12A C22A -4.7(7) . . . . ?
C11A C12A C13A C14A 1.0(11) . . . . ?
C22A C12A C13A C14A 178.3(7) . . . . ?
C12A C13A C14A C15A 0.9(12) . . . . ?
C13A C14A C15A C16A -2.2(11) . . . . ?
C13A C14A C15A C17A 179.7(7) . . . . ?
C12A C11A C16A C15A -0.1(10) . . . . ?
B1A C11A C16A C15A -172.8(6) . . . . ?
C14A C15A C16A C11A 1.8(10) . . . . ?
C17A C15A C16A C11A 179.9(6) . . . . ?
C14A C15A C17A C19A 126.2(8) . . . . ?
C16A C15A C17A C19A -51.8(10) . . . . ?
C14A C15A C17A C20A 4.6(10) . . . . ?
C16A C15A C17A C20A -173.4(7) . . . . ?
C14A C15A C17A C18A -114.3(8) . . . . ?
C16A C15A C17A C18A 67.7(9) . . . . ?
O1A B1A C21A C26A 62.2(10) . . . . ?
C1A B1A C21A C26A -52.2(10) . . . . ?
C11A B1A C21A C26A -179.2(7) . . . . ?
O1A B1A C21A C22A -121.9(6) . . . . ?
C1A B1A C21A C22A 123.6(7) . . . . ?
C11A B1A C21A C22A -3.4(7) . . . . ?
C26A C21A C22A C23A 0.2(10) . . . . ?
B1A C21A C22A C23A -176.3(6) . . . . ?
C26A C21A C22A C12A 177.5(6) . . . . ?
B1A C21A C22A C12A 1.0(7) . . . . ?
C13A C12A C22A C23A 1.9(12) . . . . ?
C11A C12A C22A C23A 179.4(7) . . . . ?
C13A C12A C22A C21A -175.1(7) . . . . ?
C11A C12A C22A C21A 2.4(8) . . . . ?
C21A C22A C23A C24A -0.8(11) . . . . ?
C12A C22A C23A C24A -177.5(7) . . . . ?
C22A C23A C24A C25A 1.3(12) . . . . ?
C23A C24A C25A C26A -1.1(12) . . . . ?
C23A C24A C25A C27A 180.0(8) . . . . ?
C22A C21A C26A C25A -0.1(10) . . . . ?
B1A C21A C26A C25A 175.4(7) . . . . ?
C24A C25A C26A C21A 0.6(11) . . . . ?
C27A C25A C26A C21A 179.5(7) . . . . ?
C26A C25A C27A C29A -89.8(11) . . . . ?
C24A C25A C27A C29A 89.0(11) . . . . ?
C26A C25A C27A C28A 32.8(13) . . . . ?
C24A C25A C27A C28A -148.4(11) . . . . ?
C26A C25A C27A C30A 150.9(10) . . . . ?
C24A C25A C27A C30A -30.2(13) . . . . ?
O1A B2A C31A C36A 58.0(10) . . . . ?
C41A B2A C31A C36A 175.7(7) . . . . ?
C2A B2A C31A C36A -59.1(10) . . . . ?
K1A B2A C31A C36A 119.5(7) . . . . ?
O1A B2A C31A C32A -123.3(6) . . . . ?
C41A B2A C31A C32A -5.6(7) . . . . ?
C2A B2A C31A C32A 119.6(7) . . . . ?
K1A B2A C31A C32A -61.9(5) . . . . ?
C36A C31A C32A C33A 1.5(9) . . . . ?
B2A C31A C32A C33A -177.4(6) . . . . ?
C36A C31A C32A C42A -177.7(6) . . . . ?
B2A C31A C32A C42A 3.4(7) . . . . ?
C31A C32A C33A C34A -1.1(9) . . . . ?
C42A C32A C33A C34A 177.9(6) . . . . ?
C32A C33A C34A C35A 0.0(10) . . . . ?
C33A C34A C35A C36A 0.7(10) . . . . ?
C33A C34A C35A C37A 178.4(6) . . . . ?
C32A C31A C36A C35A -0.8(10) . . . . ?
B2A C31A C36A C35A 177.7(7) . . . . ?
C34A C35A C36A C31A -0.2(10) . . . . ?
C37A C35A C36A C31A -178.0(6) . . . . ?
C34A C35A C37A C39A -115.4(8) . . . . ?
C36A C35A C37A C39A 62.2(9) . . . . ?
C34A C35A C37A C38A 123.3(8) . . . . ?
C36A C35A C37A C38A -59.0(9) . . . . ?
C34A C35A C37A C40A 4.6(10) . . . . ?
C36A C35A C37A C40A -177.8(6) . . . . ?
O1A B2A C41A C46A -59.9(10) . . . . ?
C2A B2A C41A C46A 52.4(10) . . . . ?
C31A B2A C41A C46A -178.0(7) . . . . ?
K1A B2A C41A C46A -89.0(8) . . . . ?
O1A B2A C41A C42A 124.2(6) . . . . ?
C2A B2A C41A C42A -123.5(6) . . . . ?
C31A B2A C41A C42A 6.1(7) . . . . ?
K1A B2A C41A C42A 95.1(5) . . . . ?
O1A B2A C41A K1A 29.1(6) . . . . ?
C2A B2A C41A K1A 141.4(5) . . . . ?
C31A B2A C41A K1A -89.0(4) . . . . ?
C46A C41A C42A C43A -1.0(10) . . . . ?
B2A C41A C42A C43A 175.5(6) . . . . ?
K1A C41A C42A C43A -85.7(6) . . . . ?
C46A C41A C42A C32A 178.7(6) . . . . ?
B2A C41A C42A C32A -4.7(7) . . . . ?
K1A C41A C42A C32A 94.1(5) . . . . ?
C46A C41A C42A K1A 84.7(6) . . . . ?
B2A C41A C42A K1A -98.8(5) . . . . ?
C33A C32A C42A C43A 1.5(12) . . . . ?
C31A C32A C42A C43A -179.5(6) . . . . ?
C33A C32A C42A C41A -178.3(6) . . . . ?
C31A C32A C42A C41A 0.8(8) . . . . ?
C33A C32A C42A K1A -112.4(7) . . . . ?
C31A C32A C42A K1A 66.7(5) . . . . ?
C41A C42A C43A C44A 1.0(10) . . . . ?
C32A C42A C43A C44A -178.6(7) . . . . ?
K1A C42A C43A C44A -63.4(7) . . . . ?
C42A C43A C44A C45A -0.2(12) . . . . ?
C43A C44A C45A C46A -0.6(12) . . . . ?
C43A C44A C45A C47A 178.6(9) . . . . ?
C42A C41A C46A C45A 0.2(11) . . . . ?
B2A C41A C46A C45A -175.4(7) . . . . ?
K1A C41A C46A C45A 89.7(7) . . . . ?
C42A C41A C46A K1A -89.4(6) . . . . ?
B2A C41A C46A K1A 94.9(7) . . . . ?
C44A C45A C46A C41A 0.6(12) . . . . ?
C47A C45A C46A C41A -178.6(8) . . . . ?
C44A C45A C46A K1A 73.6(8) . . . . ?
C47A C45A C46A K1A -105.5(8) . . . . ?
C44A C45A C47A C50A 5.1(17) . . . . ?
C46A C45A C47A C50A -175.8(12) . . . . ?
C44A C45A C47A C49A 131.3(10) . . . . ?
C46A C45A C47A C49A -49.6(13) . . . . ?
C44A C45A C47A C48A -115.4(10) . . . . ?
C46A C45A C47A C48A 63.7(11) . . . . ?
C55A O51A C52A C53A -14.4(10) . . . . ?
K1A O51A C52A C53A 125.7(7) . . . . ?
O51A C52A C53A C54A 26.8(11) . . . . ?
C52A C53A C54A C55A -29.3(13) . . . . ?
C52A O51A C55A C54A -4.2(11) . . . . ?
K1A O51A C55A C54A -147.0(8) . . . . ?
C53A C54A C55A O51A 21.1(13) . . . . ?
C65A O61A C62A C63A -23.9(14) . . . . ?
K1A O61A C62A C63A 156.5(8) . . . . ?
O61A C62A C63A C64A -0.9(15) . . . . ?
C62A C63A C64A C65A 23.3(13) . . . . ?
C62A O61A C65A C64A 39.1(12) . . . . ?
K1A O61A C65A C64A -141.4(7) . . . . ?
C63A C64A C65A O61A -38.6(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O71 0.90 1.97 2.752(6) 145.0 . yes
O1A H1AA O51A 0.99 2.21 2.732(7) 111.4 . yes

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.053

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa2777_revised_by_AVirovets
_database_code_depnum_ccdc_archive 'CCDC 2247214'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_wa2777_revised_by_AVirovets 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: The reason is weak scattering ability of the twinned crystal.
;
_vrf_PLAT241_wa2777_revised_by_AVirovets 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C65 Check 
RESPONSE: Possible disorder was not solved due to weak scattering ability 
of the twinned crystal. 

;
_vrf_PLAT340_wa2777_revised_by_AVirovets 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01462 Ang.  
RESPONSE: The reason is weak scattering ability of the twinned crystal.
;
_vrf_PLAT910_wa2777_revised_by_AVirovets 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         45 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H61 B2, C16 H32 Li O4'
_chemical_formula_sum            'C62 H93 B2 Li O4'
_chemical_formula_weight         930.92

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'
Li Li -0.0003 0.0001 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.9232(8)
_cell_length_b                   19.4217(13)
_cell_length_c                   25.512(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.836(8)
_cell_angle_gamma                90
_cell_volume                     5904.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4793
_cell_measurement_theta_min      3.7290
_cell_measurement_theta_max      20.6640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_T_min  0.26509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5713 906 44335 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4287 876 44335 nmt 1.0003 -0.0000 0.0050 0.0007 -0.9998 -0.0025 -0.1222
0.0097 -0.9994
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.5760° 
around [1.00 0.00 -0.06] (reciprocal) or [1.00 -0.00 0.00] (direct)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            23899
_diffrn_reflns_av_unetI/netI     0.2732
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.641
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             23899
_reflns_number_gt                9092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23899
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_restrained_S_all      0.749
_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 0.9593(8) 0.5558(6) 0.4534(4) 0.042(3) Uani 1 1 d . . . . .
B2 B 0.8020(8) 0.5863(5) 0.4664(4) 0.037(3) Uani 1 1 d . . . . .
H1M H 0.867(5) 0.526(3) 0.476(2) 0.015(17) Uiso 1 1 d . . . . .
C1 C 0.9071(6) 0.6324(4) 0.4448(3) 0.034(2) Uani 1 1 d . . . . .
H1A H 0.936400 0.665254 0.472127 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9013(7) 0.6654(5) 0.3913(3) 0.047(3) Uani 1 1 d . . . . .
H2A H 0.862151 0.633383 0.366757 0.056 Uiso 1 1 calc R U . . .
H2B H 0.978885 0.671030 0.379246 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8401(9) 0.7384(5) 0.3873(4) 0.058(3) Uani 1 1 d . . . . .
C4 C 0.8622(9) 0.7646(5) 0.3320(4) 0.076(4) Uani 1 1 d . . . . .
H4A H 0.943142 0.769694 0.327807 0.114 Uiso 1 1 calc R U . . .
H4B H 0.825409 0.809321 0.326679 0.114 Uiso 1 1 calc R U . . .
H4C H 0.832013 0.731609 0.306152 0.114 Uiso 1 1 calc R U . . .
C5 C 0.8909(10) 0.7868(5) 0.4271(5) 0.095(4) Uani 1 1 d . . . . .
H5A H 0.972934 0.784539 0.425988 0.142 Uiso 1 1 calc R U . . .
H5B H 0.867190 0.773775 0.462192 0.142 Uiso 1 1 calc R U . . .
H5C H 0.865971 0.833906 0.419290 0.142 Uiso 1 1 calc R U . . .
C6 C 0.7170(8) 0.7305(5) 0.3929(5) 0.085(4) Uani 1 1 d . . . . .
H6A H 0.686023 0.702708 0.363840 0.127 Uiso 1 1 calc R U . . .
H6B H 0.681401 0.776018 0.392329 0.127 Uiso 1 1 calc R U . . .
H6C H 0.702321 0.707626 0.426236 0.127 Uiso 1 1 calc R U . . .
C11 C 1.0557(7) 0.5367(4) 0.4972(4) 0.036(2) Uani 1 1 d . . . . .
C12 C 1.1282(7) 0.4892(4) 0.4730(4) 0.038(3) Uani 1 1 d . . . . .
C13 C 1.2222(8) 0.4637(5) 0.5025(4) 0.051(3) Uani 1 1 d . . . . .
H13 H 1.272628 0.432929 0.486496 0.062 Uiso 1 1 calc R U . . .
C14 C 1.2417(8) 0.4832(5) 0.5549(4) 0.055(3) Uani 1 1 d . . . . .
H14 H 1.302627 0.463930 0.574793 0.066 Uiso 1 1 calc R U . . .
C15 C 1.1703(8) 0.5317(5) 0.5777(4) 0.045(3) Uani 1 1 d . . . . .
C16 C 1.0761(7) 0.5550(4) 0.5489(4) 0.039(2) Uani 1 1 d . . . . .
H16 H 1.024418 0.584512 0.565402 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1963(9) 0.5469(5) 0.6349(5) 0.057(3) Uani 1 1 d . . . . .
C18 C 1.1109(8) 0.6005(5) 0.6552(4) 0.068(3) Uani 1 1 d . . . . .
H18A H 1.118020 0.643570 0.635646 0.101 Uiso 1 1 calc R U . . .
H18B H 1.126255 0.609062 0.692603 0.101 Uiso 1 1 calc R U . . .
H18C H 1.034490 0.582461 0.650151 0.101 Uiso 1 1 calc R U . . .
C19 C 1.1873(10) 0.4839(5) 0.6705(4) 0.084(4) Uani 1 1 d . . . . .
H19A H 1.109416 0.467845 0.670127 0.127 Uiso 1 1 calc R U . . .
H19B H 1.211019 0.496432 0.706415 0.127 Uiso 1 1 calc R U . . .
H19C H 1.235827 0.447197 0.657840 0.127 Uiso 1 1 calc R U . . .
C20 C 1.3102(8) 0.5796(5) 0.6438(4) 0.065(3) Uani 1 1 d . . . . .
H20A H 1.316556 0.597870 0.679557 0.097 Uiso 1 1 calc R U . . .
H20B H 1.319396 0.617117 0.618620 0.097 Uiso 1 1 calc R U . . .
H20C H 1.368750 0.544920 0.638919 0.097 Uiso 1 1 calc R U . . .
C21 C 1.0008(8) 0.5119(4) 0.4016(4) 0.040(2) Uani 1 1 d . . . . .
C22 C 1.1002(7) 0.4756(4) 0.4184(4) 0.033(2) Uani 1 1 d . . . . .
C23 C 1.1578(8) 0.4347(4) 0.3839(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 1.220686 0.408390 0.395943 0.056 Uiso 1 1 calc R U . . .
C24 C 1.1228(8) 0.4328(4) 0.3320(4) 0.045(3) Uani 1 1 d . . . . .
H24 H 1.163298 0.405329 0.308263 0.054 Uiso 1 1 calc R U . . .
C25 C 1.0266(8) 0.4710(5) 0.3124(4) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.9697(7) 0.5080(4) 0.3493(4) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.904529 0.532452 0.337737 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9985(8) 0.4692(5) 0.2548(4) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.8995(8) 0.5163(6) 0.2384(4) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.880355 0.509284 0.201158 0.098 Uiso 1 1 calc R U . . .
H28B H 0.920655 0.564508 0.244342 0.098 Uiso 1 1 calc R U . . .
H28C H 0.834381 0.505092 0.259322 0.098 Uiso 1 1 calc R U . . .
C29 C 0.9670(10) 0.3937(5) 0.2382(4) 0.077(4) Uani 1 1 d . . . . .
H29A H 0.937531 0.393522 0.201930 0.116 Uiso 1 1 calc R U . . .
H29B H 0.909708 0.375837 0.261386 0.116 Uiso 1 1 calc R U . . .
H29C H 1.033928 0.364483 0.241037 0.116 Uiso 1 1 calc R U . . .
C30 C 1.0997(8) 0.4922(5) 0.2230(4) 0.067(3) Uani 1 1 d . . . . .
H30A H 1.085119 0.481856 0.185774 0.101 Uiso 1 1 calc R U . . .
H30B H 1.167077 0.467492 0.235474 0.101 Uiso 1 1 calc R U . . .
H30C H 1.111297 0.541840 0.227398 0.101 Uiso 1 1 calc R U . . .
C31 C 0.7538(9) 0.6043(4) 0.5209(4) 0.046(3) Uani 1 1 d . . . . .
C32 C 0.6394(9) 0.5862(5) 0.5217(4) 0.044(3) Uani 1 1 d . . . . .
C33 C 0.5727(9) 0.6018(5) 0.5627(4) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.494827 0.591491 0.560589 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6187(10) 0.6326(5) 0.6070(4) 0.064(3) Uani 1 1 d . . . . .
H34 H 0.574286 0.638119 0.636960 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7311(9) 0.6561(5) 0.6085(4) 0.050(3) Uani 1 1 d . . . . .
C36 C 0.7946(8) 0.6397(5) 0.5666(4) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.871443 0.652728 0.568003 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7736(8) 0.6968(5) 0.6561(4) 0.055(3) Uani 1 1 d . . . . .
C38 C 0.7868(10) 0.6523(6) 0.7034(4) 0.077(3) Uani 1 1 d . . . . .
H38A H 0.716397 0.627828 0.709127 0.115 Uiso 1 1 calc R U . . .
H38B H 0.805840 0.680909 0.734054 0.115 Uiso 1 1 calc R U . . .
H38C H 0.846988 0.618839 0.698165 0.115 Uiso 1 1 calc R U . . .
C39 C 0.8834(8) 0.7353(5) 0.6476(5) 0.078(4) Uani 1 1 d . . . . .
H39A H 0.874214 0.765502 0.616953 0.117 Uiso 1 1 calc R U . . .
H39B H 0.943472 0.702072 0.641582 0.117 Uiso 1 1 calc R U . . .
H39C H 0.902705 0.763015 0.678652 0.117 Uiso 1 1 calc R U . . .
C40 C 0.6898(8) 0.7565(5) 0.6682(5) 0.077(4) Uani 1 1 d . . . . .
H40A H 0.681073 0.786452 0.637486 0.116 Uiso 1 1 calc R U . . .
H40B H 0.719077 0.783346 0.698173 0.116 Uiso 1 1 calc R U . . .
H40C H 0.616710 0.736931 0.676644 0.116 Uiso 1 1 calc R U . . .
C41 C 0.6939(7) 0.5554(4) 0.4356(4) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.6050(9) 0.5593(5) 0.4703(4) 0.049(3) Uani 1 1 d . . . . .
C43 C 0.4986(8) 0.5371(4) 0.4531(4) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.437953 0.537736 0.476351 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4818(8) 0.5143(5) 0.4025(4) 0.056(3) Uani 1 1 d . . . . .
H44 H 0.407725 0.502378 0.391095 0.067 Uiso 1 1 calc R U . . .
C45 C 0.5656(8) 0.5077(5) 0.3679(4) 0.046(3) Uani 1 1 d . . . . .
C46 C 0.6723(8) 0.5302(4) 0.3856(4) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.732419 0.527912 0.362069 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5442(8) 0.4833(6) 0.3117(4) 0.061(3) Uani 1 1 d . . . . .
C48 C 0.6241(9) 0.4194(5) 0.3018(4) 0.071(3) Uani 1 1 d . . . . .
H48A H 0.602571 0.380866 0.324159 0.107 Uiso 1 1 calc R U . . .
H48B H 0.702032 0.432334 0.310118 0.107 Uiso 1 1 calc R U . . .
H48C H 0.616853 0.405458 0.264875 0.107 Uiso 1 1 calc R U . . .
C49 C 0.5709(9) 0.5407(6) 0.2737(4) 0.080(4) Uani 1 1 d . . . . .
H49A H 0.563553 0.523424 0.237656 0.120 Uiso 1 1 calc R U . . .
H49B H 0.647789 0.556818 0.280635 0.120 Uiso 1 1 calc R U . . .
H49C H 0.518434 0.578941 0.278266 0.120 Uiso 1 1 calc R U . . .
C50 C 0.4224(8) 0.4580(7) 0.2993(4) 0.086(4) Uani 1 1 d . . . . .
H50A H 0.403436 0.421157 0.323671 0.129 Uiso 1 1 calc R U . . .
H50B H 0.416963 0.440535 0.263233 0.129 Uiso 1 1 calc R U . . .
H50C H 0.369999 0.496454 0.303044 0.129 Uiso 1 1 calc R U . . .
Li1 Li 0.7604(14) 0.3014(8) 0.5444(6) 0.056(5) Uani 1 1 d . . . . .
O51 O 0.7561(6) 0.2277(3) 0.5942(3) 0.074(2) Uani 1 1 d . . . . .
C54 C 0.7722(11) 0.1256(6) 0.6415(5) 0.078(4) Uani 1 1 d . . . . .
H54A H 0.702265 0.098472 0.644268 0.094 Uiso 0.5 1 calc R U P A 1
H54B H 0.836288 0.093702 0.646956 0.094 Uiso 0.5 1 calc R U P A 1
H54C H 0.749898 0.076454 0.640382 0.094 Uiso 0.5 1 calc R U P B 2
H54D H 0.845157 0.130158 0.660743 0.094 Uiso 0.5 1 calc R U P B 2
C55 C 0.7762(10) 0.1550(5) 0.5886(5) 0.077(4) Uani 1 1 d . . . . .
H55A H 0.850527 0.146868 0.573591 0.093 Uiso 1 1 calc R U . . .
H55B H 0.717906 0.133962 0.565236 0.093 Uiso 1 1 calc R U . . .
O61 O 0.7730(6) 0.3880(3) 0.5829(3) 0.072(2) Uani 1 1 d . . . . .
C62 C 0.6837(10) 0.4276(5) 0.6044(5) 0.075(4) Uani 1 1 d . . . . .
H62A H 0.618859 0.397810 0.612019 0.090 Uiso 1 1 calc R U . . .
H62B H 0.658610 0.464285 0.579755 0.090 Uiso 1 1 calc R U . . .
C63 C 0.7332(12) 0.4578(7) 0.6536(5) 0.105(5) Uani 1 1 d . . . . .
H63A H 0.720432 0.427253 0.683912 0.126 Uiso 1 1 calc R U . . .
H63B H 0.699908 0.503466 0.660653 0.126 Uiso 1 1 calc R U . . .
C64 C 0.8592(11) 0.4644(8) 0.6437(6) 0.108(5) Uani 1 1 d . . . . .
H64A H 0.879943 0.513015 0.637303 0.130 Uiso 1 1 calc R U . . .
H64B H 0.904787 0.446731 0.673848 0.130 Uiso 1 1 calc R U . . .
C65 C 0.8749(11) 0.4241(8) 0.5987(8) 0.152(8) Uani 1 1 d . . . . .
H65A H 0.935483 0.390228 0.606000 0.182 Uiso 1 1 calc R U . . .
H65B H 0.898474 0.454043 0.569629 0.182 Uiso 1 1 calc R U . . .
O71 O 0.6008(5) 0.3084(3) 0.5175(3) 0.075(2) Uani 1 1 d . . . . .
C72 C 0.5167(9) 0.2559(6) 0.5156(5) 0.082(4) Uani 1 1 d . . . . .
H72A H 0.495259 0.243572 0.551605 0.098 Uiso 1 1 calc R U . . .
H72B H 0.545942 0.214174 0.498503 0.098 Uiso 1 1 calc R U . . .
C73 C 0.4182(10) 0.2826(6) 0.4855(5) 0.091(4) Uani 1 1 d . . . . .
H73A H 0.365894 0.307129 0.508381 0.110 Uiso 1 1 calc R U . . .
H73B H 0.377464 0.245297 0.466533 0.110 Uiso 1 1 calc R U . . .
C74 C 0.4745(9) 0.3320(6) 0.4476(4) 0.076(4) Uani 1 1 d . . . . .
H74A H 0.507305 0.307124 0.417886 0.092 Uiso 1 1 calc R U . . .
H74B H 0.421387 0.367375 0.433905 0.092 Uiso 1 1 calc R U . . .
C75 C 0.5651(10) 0.3634(6) 0.4839(6) 0.098(5) Uani 1 1 d . . . . .
H75A H 0.628444 0.380758 0.463483 0.118 Uiso 1 1 calc R U . . .
H75B H 0.534303 0.401833 0.504415 0.118 Uiso 1 1 calc R U . . .
O81 O 0.8465(5) 0.2993(3) 0.4876(3) 0.064(2) Uani 1 1 d . . . . .
C82 C 0.8413(12) 0.2489(6) 0.4494(5) 0.098(5) Uani 1 1 d . . . . .
H82A H 0.785027 0.213605 0.458177 0.117 Uiso 1 1 calc R U . . .
H82B H 0.915152 0.226127 0.446673 0.117 Uiso 1 1 calc R U . . .
C83 C 0.8084(10) 0.2833(5) 0.3981(4) 0.081(4) Uani 1 1 d . . . . .
H83A H 0.725979 0.287325 0.393349 0.098 Uiso 1 1 calc R U . . .
H83B H 0.839336 0.258787 0.367808 0.098 Uiso 1 1 calc R U . . .
C84 C 0.8652(10) 0.3552(5) 0.4069(5) 0.073(4) Uani 1 1 d . . . . .
H84A H 0.930990 0.360497 0.384504 0.087 Uiso 1 1 calc R U . . .
H84B H 0.811462 0.392955 0.398905 0.087 Uiso 1 1 calc R U . . .
C85 C 0.8998(11) 0.3552(6) 0.4632(5) 0.088(4) Uani 1 1 d . . . . .
H85A H 0.982310 0.350383 0.467111 0.105 Uiso 1 1 calc R U . . .
H85B H 0.877682 0.399047 0.479725 0.105 Uiso 1 1 calc R U . . .
B1A B 0.5531(8) 0.2933(5) 0.9666(4) 0.032(3) Uani 1 1 d . . . . .
B2A B 0.7166(9) 0.2697(5) 0.9782(4) 0.038(3) Uani 1 1 d . . . . .
H2M H 0.645(8) 0.326(5) 0.978(3) 0.08(3) Uiso 1 1 d . . . . .
C1A C 0.6187(8) 0.2183(5) 0.9577(4) 0.048(3) Uani 1 1 d . . . . .
H1AB H 0.599419 0.184044 0.985268 0.057 Uiso 1 1 calc R U . . .
C2A C 0.6127(7) 0.1859(4) 0.9025(4) 0.043(2) Uani 1 1 d . . . . .
H2AA H 0.533298 0.174682 0.893781 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.636600 0.221048 0.877066 0.051 Uiso 1 1 calc R U . . .
C3A C 0.6833(8) 0.1205(5) 0.8944(4) 0.054(3) Uani 1 1 d . . . . .
C4A C 0.8119(7) 0.1375(5) 0.8993(5) 0.069(3) Uani 1 1 d . . . . .
H4AA H 0.830427 0.154005 0.934850 0.104 Uiso 1 1 calc R U . . .
H4AB H 0.830192 0.173169 0.873838 0.104 Uiso 1 1 calc R U . . .
H4AC H 0.855420 0.095827 0.892363 0.104 Uiso 1 1 calc R U . . .
C5A C 0.6582(9) 0.0948(6) 0.8406(4) 0.078(4) Uani 1 1 d . . . . .
H5AA H 0.667926 0.132307 0.815424 0.117 Uiso 1 1 calc R U . . .
H5AB H 0.580561 0.078246 0.838109 0.117 Uiso 1 1 calc R U . . .
H5AC H 0.709373 0.057044 0.832696 0.117 Uiso 1 1 calc R U . . .
C6A C 0.6575(9) 0.0654(5) 0.9350(4) 0.075(4) Uani 1 1 d . . . . .
H6AA H 0.679784 0.082093 0.970092 0.112 Uiso 1 1 calc R U . . .
H6AB H 0.699194 0.023336 0.927349 0.112 Uiso 1 1 calc R U . . .
H6AC H 0.576830 0.055526 0.933721 0.112 Uiso 1 1 calc R U . . .
C11A C 0.5053(7) 0.3383(4) 0.9169(4) 0.035(2) Uani 1 1 d . . . . .
C12A C 0.4105(7) 0.3757(4) 0.9353(4) 0.037(2) Uani 1 1 d . . . . .
C13A C 0.3490(7) 0.4173(4) 0.9012(4) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.289191 0.443811 0.914384 0.054 Uiso 1 1 calc R U . . .
C14A C 0.3716(8) 0.4216(4) 0.8480(4) 0.043(3) Uani 1 1 d . . . . .
H14A H 0.327747 0.450399 0.825286 0.051 Uiso 1 1 calc R U . . .
C15A C 0.4599(7) 0.3829(4) 0.8286(4) 0.036(2) Uani 1 1 d . . . . .
C16A C 0.5253(7) 0.3437(4) 0.8632(4) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.587088 0.319158 0.849820 0.046 Uiso 1 1 calc R U . . .
C17A C 0.4765(7) 0.3834(4) 0.7703(4) 0.045(3) Uani 1 1 d . . . . .
C18A C 0.3696(7) 0.3543(5) 0.7416(4) 0.060(3) Uani 1 1 d . . . . .
H18D H 0.380633 0.353731 0.703700 0.090 Uiso 1 1 calc R U . . .
H18E H 0.305022 0.383440 0.749215 0.090 Uiso 1 1 calc R U . . .
H18F H 0.355690 0.307299 0.753821 0.090 Uiso 1 1 calc R U . . .
C19A C 0.5776(8) 0.3392(5) 0.7539(4) 0.062(3) Uani 1 1 d . . . . .
H19D H 0.583278 0.340551 0.715633 0.093 Uiso 1 1 calc R U . . .
H19E H 0.566707 0.291500 0.765190 0.093 Uiso 1 1 calc R U . . .
H19F H 0.646663 0.357495 0.770358 0.093 Uiso 1 1 calc R U . . .
C20A C 0.4994(9) 0.4589(5) 0.7511(4) 0.058(3) Uani 1 1 d . . . . .
H20D H 0.503163 0.459430 0.712807 0.088 Uiso 1 1 calc R U . . .
H20E H 0.570699 0.475263 0.766680 0.088 Uiso 1 1 calc R U . . .
H20F H 0.438453 0.489116 0.761943 0.088 Uiso 1 1 calc R U . . .
C21A C 0.4635(7) 0.3094(4) 1.0093(4) 0.037(2) Uani 1 1 d . . . . .
C22A C 0.3875(7) 0.3585(4) 0.9911(4) 0.035(2) Uani 1 1 d . . . . .
C23A C 0.3041(7) 0.3839(4) 1.0200(4) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.253849 0.417172 1.005376 0.055 Uiso 1 1 calc R U . . .
C24A C 0.2919(8) 0.3617(5) 1.0704(4) 0.044(3) Uani 1 1 d . . . . .
H24A H 0.235643 0.381820 1.090992 0.053 Uiso 1 1 calc R U . . .
C25A C 0.3596(8) 0.3106(5) 1.0921(4) 0.046(3) Uani 1 1 d . . . . .
C26A C 0.4459(7) 0.2868(4) 1.0617(4) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.496146 0.253575 1.076532 0.054 Uiso 1 1 calc R U . . .
C27A C 0.3432(8) 0.2818(5) 1.1467(4) 0.053(3) Uani 1 1 d . . . . .
C28A C 0.3088(14) 0.2074(6) 1.1424(5) 0.134(6) Uani 1 1 d . . . . .
H28D H 0.244638 0.203142 1.117589 0.201 Uiso 1 1 calc R U . . .
H28E H 0.287597 0.190480 1.176878 0.201 Uiso 1 1 calc R U . . .
H28F H 0.371653 0.180118 1.129856 0.201 Uiso 1 1 calc R U . . .
C29A C 0.4459(10) 0.2923(7) 1.1814(5) 0.108(5) Uani 1 1 d . . . . .
H29D H 0.457954 0.341663 1.187149 0.162 Uiso 1 1 calc R U . . .
H29E H 0.511274 0.272539 1.164594 0.162 Uiso 1 1 calc R U . . .
H29F H 0.435517 0.269487 1.215202 0.162 Uiso 1 1 calc R U . . .
C30A C 0.2433(11) 0.3169(6) 1.1751(5) 0.118(5) Uani 1 1 d . . . . .
H30D H 0.258028 0.366334 1.178766 0.177 Uiso 1 1 calc R U . . .
H30E H 0.236013 0.296391 1.209964 0.177 Uiso 1 1 calc R U . . .
H30F H 0.173602 0.309867 1.154442 0.177 Uiso 1 1 calc R U . . .
C31A C 0.8196(7) 0.3043(4) 0.9470(4) 0.038(2) Uani 1 1 d . . . . .
C32A C 0.9116(8) 0.3047(4) 0.9813(4) 0.038(2) Uani 1 1 d . . . . .
C33A C 1.0143(7) 0.3285(4) 0.9634(4) 0.045(3) Uani 1 1 d . . . . .
H33A H 1.077875 0.329991 0.986761 0.054 Uiso 1 1 calc R U . . .
C34A C 1.0245(7) 0.3501(4) 0.9114(4) 0.042(3) Uani 1 1 d . . . . .
H34A H 1.095585 0.363486 0.899144 0.050 Uiso 1 1 calc R U . . .
C35A C 0.9303(9) 0.3518(5) 0.8778(4) 0.055(3) Uani 1 1 d . . . . .
C36A C 0.8283(8) 0.3279(5) 0.8960(4) 0.045(3) Uani 1 1 d . . . . .
H36A H 0.763812 0.327794 0.873163 0.055 Uiso 1 1 calc R U . . .
C37A C 0.9368(9) 0.3807(5) 0.8220(4) 0.060(3) Uani 1 1 d . . . . .
C38A C 0.8537(8) 0.4408(5) 0.8148(4) 0.065(3) Uani 1 1 d . . . . .
H38D H 0.844961 0.452117 0.777506 0.098 Uiso 1 1 calc R U . . .
H38E H 0.882386 0.481073 0.834132 0.098 Uiso 1 1 calc R U . . .
H38F H 0.780809 0.427466 0.828360 0.098 Uiso 1 1 calc R U . . .
C39A C 0.9004(8) 0.3223(5) 0.7827(4) 0.066(3) Uani 1 1 d . . . . .
H39D H 0.907283 0.338853 0.746665 0.099 Uiso 1 1 calc R U . . .
H39E H 0.822242 0.309505 0.788493 0.099 Uiso 1 1 calc R U . . .
H39F H 0.948806 0.282084 0.788408 0.099 Uiso 1 1 calc R U . . .
C40A C 1.0566(8) 0.4043(7) 0.8088(5) 0.090(4) Uani 1 1 d . . . . .
H40D H 1.054772 0.426911 0.774429 0.136 Uiso 1 1 calc R U . . .
H40E H 1.106282 0.364122 0.807928 0.136 Uiso 1 1 calc R U . . .
H40F H 1.084520 0.436642 0.835595 0.136 Uiso 1 1 calc R U . . .
C41A C 0.7758(8) 0.2559(4) 1.0346(4) 0.046(3) Uani 1 1 d . . . . .
C42A C 0.8879(8) 0.2805(4) 1.0330(4) 0.038(2) Uani 1 1 d . . . . .
C43A C 0.9595(8) 0.2729(5) 1.0753(4) 0.056(3) Uani 1 1 d . . . . .
H43A H 1.034959 0.288125 1.073092 0.067 Uiso 1 1 calc R U . . .
C44A C 0.9241(9) 0.2430(5) 1.1224(4) 0.061(3) Uani 1 1 d . . . . .
H44A H 0.972513 0.243224 1.152668 0.073 Uiso 1 1 calc R U . . .
C45A C 0.8169(10) 0.2127(5) 1.1245(4) 0.055(3) Uani 1 1 d . . . . .
C46A C 0.7478(9) 0.2237(5) 1.0801(4) 0.057(3) Uani 1 1 d . . . . .
H46A H 0.673119 0.206890 1.081617 0.069 Uiso 1 1 calc R U . . .
C47A C 0.7845(10) 0.1740(6) 1.1731(4) 0.065(3) Uani 1 1 d . . . . .
C48A C 0.6755(11) 0.1341(6) 1.1666(5) 0.092(4) Uani 1 1 d . . . . .
H48D H 0.660393 0.109730 1.199274 0.138 Uiso 1 1 calc R U . . .
H48E H 0.681834 0.100676 1.138056 0.138 Uiso 1 1 calc R U . . .
H48F H 0.613904 0.166055 1.158270 0.138 Uiso 1 1 calc R U . . .
C49A C 0.7747(10) 0.2233(5) 1.2189(4) 0.081(4) Uani 1 1 d . . . . .
H49D H 0.743862 0.198904 1.248787 0.121 Uiso 1 1 calc R U . . .
H49E H 0.724815 0.261456 1.208650 0.121 Uiso 1 1 calc R U . . .
H49F H 0.849110 0.241488 1.228754 0.121 Uiso 1 1 calc R U . . .
C50A C 0.8766(12) 0.1200(7) 1.1886(5) 0.118(6) Uani 1 1 d . . . . .
H50D H 0.852147 0.092916 1.218561 0.177 Uiso 1 1 calc R U . . .
H50E H 0.946803 0.143772 1.198048 0.177 Uiso 1 1 calc R U . . .
H50F H 0.888639 0.089227 1.158805 0.177 Uiso 1 1 calc R U . . .
Li1A Li 0.7939(17) 0.5659(8) 0.0509(8) 0.076(6) Uani 1 1 d . . . . .
O51A O 0.9402(6) 0.5605(3) 0.0251(3) 0.078(2) Uani 1 1 d . . . . .
C8 C 0.9658(10) 0.6170(6) -0.0109(5) 0.079(4) Uani 1 1 d . . . . .
H8A H 0.896402 0.641861 -0.021844 0.095 Uiso 1 1 calc R U . . .
H8B H 1.018549 0.650117 0.006144 0.095 Uiso 1 1 calc R U . . .
C7 C 1.0151(16) 0.5856(7) -0.0547(6) 0.154(8) Uani 1 1 d . . . . .
H7A H 1.071987 0.616686 -0.069350 0.185 Uiso 1 1 calc R U . . .
H7B H 0.956976 0.576282 -0.082349 0.185 Uiso 1 1 calc R U . . .
C54A C 1.0673(12) 0.5219(6) -0.0378(6) 0.112(5) Uani 1 1 d . . . . .
H54E H 1.147905 0.529191 -0.028944 0.134 Uiso 1 1 calc R U . . .
H54F H 1.060472 0.486710 -0.065811 0.134 Uiso 1 1 calc R U . . .
C55A C 1.0081(11) 0.5003(5) 0.0081(5) 0.090(4) Uani 1 1 d . . . . .
H55C H 1.062039 0.486255 0.036384 0.108 Uiso 1 1 calc R U . . .
H55D H 0.958572 0.460696 -0.000616 0.108 Uiso 1 1 calc R U . . .
O61A O 0.6906(6) 0.5533(4) -0.0034(3) 0.077(2) Uani 1 1 d . . . . .
C62A C 0.6025(11) 0.6011(6) -0.0184(5) 0.093(4) Uani 1 1 d . . . . .
H62C H 0.634510 0.643946 -0.032653 0.112 Uiso 1 1 calc R U . . .
H62D H 0.557177 0.612930 0.012187 0.112 Uiso 1 1 calc R U . . .
C63A C 0.5309(9) 0.5645(6) -0.0600(5) 0.089(4) Uani 1 1 d . . . . .
H63C H 0.495897 0.597586 -0.085142 0.107 Uiso 1 1 calc R U . . .
H63D H 0.471545 0.536426 -0.044165 0.107 Uiso 1 1 calc R U . . .
C64A C 0.6193(10) 0.5185(6) -0.0868(4) 0.071(3) Uani 1 1 d . . . . .
H64C H 0.583680 0.479983 -0.106542 0.085 Uiso 1 1 calc R U . . .
H64D H 0.666797 0.545476 -0.110403 0.085 Uiso 1 1 calc R U . . .
C65A C 0.6826(11) 0.4943(6) -0.0404(6) 0.106(5) Uani 1 1 d . . . . .
H65C H 0.758493 0.479084 -0.050076 0.127 Uiso 1 1 calc R U . . .
H65D H 0.643633 0.455127 -0.024211 0.127 Uiso 1 1 calc R U . . .
O71A O 0.7945(5) 0.6529(3) 0.0851(3) 0.0578(19) Uani 1 1 d . . . . .
C72A C 0.8784(10) 0.6663(5) 0.1248(5) 0.079(4) Uani 1 1 d . . . . .
H72C H 0.932885 0.700660 0.112530 0.094 Uiso 1 1 calc R U . . .
H72D H 0.919339 0.623477 0.134328 0.094 Uiso 1 1 calc R U . . .
C73A C 0.8167(10) 0.6938(6) 0.1716(5) 0.076(4) Uani 1 1 d . . . . .
H73C H 0.864859 0.725228 0.193028 0.091 Uiso 1 1 calc R U . . .
H73D H 0.790305 0.655913 0.194074 0.091 Uiso 1 1 calc R U . . .
C74A C 0.7179(9) 0.7325(5) 0.1454(4) 0.072(3) Uani 1 1 d . . . . .
H74C H 0.726675 0.782771 0.150282 0.086 Uiso 1 1 calc R U . . .
H74D H 0.646198 0.717938 0.160436 0.086 Uiso 1 1 calc R U . . .
C75A C 0.7201(7) 0.7135(4) 0.0858(5) 0.060(3) Uani 1 1 d . . . . .
H75C H 0.643971 0.701913 0.071785 0.072 Uiso 1 1 calc R U . . .
H75D H 0.750712 0.751751 0.065005 0.072 Uiso 1 1 calc R U . . .
O81A O 0.7638(6) 0.4978(3) 0.1026(3) 0.073(2) Uani 1 1 d . . . . .
C82A C 0.7742(9) 0.4235(5) 0.0971(5) 0.073(4) Uani 1 1 d . . . . .
H82C H 0.847805 0.407612 0.111589 0.088 Uiso 1 1 calc R U . . .
H82D H 0.767381 0.409948 0.059768 0.088 Uiso 1 1 calc R U . . .
C83A C 0.6803(9) 0.3927(5) 0.1275(5) 0.077(4) Uani 1 1 d . . . . .
H83C H 0.702682 0.386158 0.164851 0.092 Uiso 1 1 calc R U . . .
H83D H 0.655689 0.348030 0.112391 0.092 Uiso 1 1 calc R U . . .
C84A C 0.5892(9) 0.4469(5) 0.1210(6) 0.096(5) Uani 1 1 d . . . . .
H84C H 0.533092 0.443289 0.148677 0.116 Uiso 1 1 calc R U . . .
H84D H 0.550775 0.444290 0.086102 0.116 Uiso 1 1 calc R U . . .
C85A C 0.6604(9) 0.5126(5) 0.1271(5) 0.081(4) Uani 1 1 d . . . . .
H85C H 0.622087 0.552078 0.109653 0.097 Uiso 1 1 calc R U . . .
H85D H 0.673838 0.523885 0.164597 0.097 Uiso 1 1 calc R U . . .
C53B C 0.776(3) 0.1780(17) 0.6826(13) 0.134(12) Uani 0.5 1 d . U P C 1
H53A H 0.850995 0.179786 0.700474 0.161 Uiso 0.5 1 calc R U P C 1
H53B H 0.718396 0.169585 0.708853 0.161 Uiso 0.5 1 calc R U P C 1
C53A C 0.690(2) 0.1664(12) 0.6636(10) 0.072(7) Uani 0.5 1 d . U P C 2
H53C H 0.707618 0.172497 0.701433 0.087 Uiso 0.5 1 calc R U P C 2
H53D H 0.616395 0.142650 0.660011 0.087 Uiso 0.5 1 calc R U P C 2
C52A C 0.681(3) 0.2328(17) 0.6391(13) 0.107(11) Uani 0.5 1 d . U P C 2
H52A H 0.706145 0.269652 0.663580 0.128 Uiso 0.5 1 calc R U P C 2
H52B H 0.602798 0.242362 0.626964 0.128 Uiso 0.5 1 calc R U P C 2
C52B C 0.752(2) 0.2420(12) 0.6522(10) 0.066(7) Uani 0.5 1 d . U P C 1
H52C H 0.808592 0.277603 0.662024 0.079 Uiso 0.5 1 calc R U P C 1
H52D H 0.677245 0.259755 0.660743 0.079 Uiso 0.5 1 calc R U P C 1


_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 C11 1.620(14) . ?
B1 C1 1.625(13) . ?
B1 C21 1.662(13) . ?
B1 B2 2.004(14) . ?
B1 H1M 1.38(6) . ?
B2 C31 1.561(13) . ?
B2 C41 1.603(14) . ?
B2 C1 1.649(12) . ?
B2 H1M 1.42(6) . ?
C1 C2 1.506(11) . ?
C1 H1A 1.0000 . ?
C2 C3 1.596(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.488(12) . ?
C3 C5 1.498(14) . ?
C3 C4 1.531(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.380(12) . ?
C11 C12 1.419(11) . ?
C12 C13 1.418(12) . ?
C12 C22 1.447(12) . ?
C13 C14 1.401(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(12) . ?
C15 C17 1.511(13) . ?
C16 H16 0.9500 . ?
C17 C20 1.510(13) . ?
C17 C19 1.529(12) . ?
C17 C18 1.556(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.377(12) . ?
C21 C22 1.432(12) . ?
C22 C23 1.384(12) . ?
C23 C24 1.378(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.441(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(11) . ?
C25 C27 1.495(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.541(13) . ?
C27 C30 1.543(12) . ?
C27 C29 1.570(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.410(12) . ?
C31 C36 1.425(13) . ?
C32 C33 1.368(12) . ?
C32 C42 1.458(13) . ?
C33 C34 1.376(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(12) . ?
C35 C37 1.523(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.487(12) . ?
C37 C39 1.529(13) . ?
C37 C40 1.569(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.384(11) . ?
C41 C42 1.404(12) . ?
C42 C43 1.398(12) . ?
C43 C44 1.372(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.361(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(12) . ?
C45 C47 1.524(13) . ?
C46 H46 0.9500 . ?
C47 C49 1.518(13) . ?
C47 C50 1.556(13) . ?
C47 C48 1.590(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Li1 O81 1.802(18) . ?
Li1 O51 1.917(17) . ?
Li1 O61 1.950(17) . ?
Li1 O71 2.007(17) . ?
O51 C55 1.438(11) . ?
O51 C52A 1.48(3) . ?
O51 C52B 1.51(2) . ?
C54 C53A 1.40(2) . ?
C54 C53B 1.46(3) . ?
C54 C55 1.467(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C62 1.437(11) . ?
O61 C65 1.449(13) . ?
C62 C63 1.491(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.537(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.407(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.426(13) . ?
O71 C72 1.429(11) . ?
C72 C73 1.477(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.532(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.527(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C82 1.383(12) . ?
O81 C85 1.413(12) . ?
C82 C83 1.508(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.564(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.482(14) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
B1A C21A 1.580(12) . ?
B1A C11A 1.628(13) . ?
B1A C1A 1.672(13) . ?
B1A B2A 2.016(14) . ?
B1A H2M 1.29(9) . ?
B2A C41A 1.604(14) . ?
B2A C1A 1.610(13) . ?
B2A C31A 1.631(13) . ?
B2A H2M 1.38(9) . ?
C1A C2A 1.543(12) . ?
C1A H1AB 1.0000 . ?
C2A C3A 1.542(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C5A 1.482(13) . ?
C3A C6A 1.527(13) . ?
C3A C4A 1.569(12) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C11A C16A 1.403(11) . ?
C11A C12A 1.434(11) . ?
C12A C13A 1.381(12) . ?
C12A C22A 1.496(12) . ?
C13A C14A 1.395(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(12) . ?
C15A C17A 1.507(13) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.549(11) . ?
C17A C18A 1.556(12) . ?
C17A C20A 1.572(12) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.385(12) . ?
C21A C26A 1.429(12) . ?
C22A C23A 1.351(11) . ?
C23A C24A 1.368(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.383(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.388(11) . ?
C25A C27A 1.520(12) . ?
C26A H26A 0.9500 . ?
C27A C29A 1.503(14) . ?
C27A C28A 1.505(14) . ?
C27A C30A 1.569(12) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.381(12) . ?
C31A C36A 1.384(12) . ?
C32A C33A 1.399(12) . ?
C32A C42A 1.438(12) . ?
C33A C34A 1.398(12) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.392(13) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.396(12) . ?
C35A C37A 1.535(14) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.537(13) . ?
C37A C40A 1.547(13) . ?
C37A C39A 1.565(13) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C46A 1.369(13) . ?
C41A C42A 1.422(12) . ?
C42A C43A 1.363(12) . ?
C43A C44A 1.411(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.409(13) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.396(13) . ?
C45A C47A 1.511(13) . ?
C46A H46A 0.9500 . ?
C47A C49A 1.518(13) . ?
C47A C48A 1.518(15) . ?
C47A C50A 1.560(15) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
Li1A O61A 1.84(2) . ?
Li1A O51A 1.888(19) . ?
Li1A O71A 1.900(18) . ?
Li1A O81A 1.910(19) . ?
Li1A C85A 2.75(2) . ?
O51A C8 1.470(11) . ?
O51A C55A 1.495(10) . ?
C8 C7 1.417(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C54A 1.444(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C54A C55A 1.448(14) . ?
C54A H54E 0.9900 . ?
C54A H54F 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
O61A C62A 1.444(12) . ?
O61A C65A 1.486(12) . ?
C62A C63A 1.517(14) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.557(14) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.460(14) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
O71A C72A 1.425(11) . ?
O71A C75A 1.475(10) . ?
C72A C73A 1.520(13) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.533(13) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A C75A 1.565(13) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
O81A C85A 1.429(10) . ?
O81A C82A 1.456(10) . ?
C82A C83A 1.505(13) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.518(13) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.538(14) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C53B C52B 1.49(4) . ?
C53B H53A 0.9900 . ?
C53B H53B 0.9900 . ?
C53A C52A 1.43(3) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 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
C11 B1 C1 124.3(8) . . ?
C11 B1 C21 102.0(7) . . ?
C1 B1 C21 119.0(8) . . ?
C11 B1 B2 127.0(7) . . ?
C1 B1 B2 52.8(5) . . ?
C21 B1 B2 125.9(8) . . ?
C11 B1 H1M 100(3) . . ?
C1 B1 H1M 97(3) . . ?
C21 B1 H1M 112(3) . . ?
B2 B1 H1M 45(2) . . ?
C31 B2 C41 101.9(7) . . ?
C31 B2 C1 118.8(8) . . ?
C41 B2 C1 130.3(8) . . ?
C31 B2 B1 125.9(8) . . ?
C41 B2 B1 123.4(7) . . ?
C1 B2 B1 51.7(5) . . ?
C31 B2 H1M 104(2) . . ?
C41 B2 H1M 102(3) . . ?
C1 B2 H1M 95(2) . . ?
B1 B2 H1M 44(2) . . ?
C2 C1 B1 121.3(7) . . ?
C2 C1 B2 121.4(8) . . ?
B1 C1 B2 75.5(6) . . ?
C2 C1 H1A 111.4 . . ?
B1 C1 H1A 111.4 . . ?
B2 C1 H1A 111.4 . . ?
C1 C2 C3 116.3(7) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C6 C3 C5 112.3(10) . . ?
C6 C3 C4 108.7(9) . . ?
C5 C3 C4 109.8(9) . . ?
C6 C3 C2 110.7(8) . . ?
C5 C3 C2 109.9(8) . . ?
C4 C3 C2 105.2(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 119.4(9) . . ?
C16 C11 B1 134.4(8) . . ?
C12 C11 B1 106.2(9) . . ?
C13 C12 C11 118.6(9) . . ?
C13 C12 C22 127.0(8) . . ?
C11 C12 C22 114.3(9) . . ?
C14 C13 C12 121.1(9) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.4(9) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 C17 125.6(9) . . ?
C14 C15 C17 115.0(9) . . ?
C11 C16 C15 122.3(9) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C20 C17 C15 112.5(8) . . ?
C20 C17 C19 109.1(9) . . ?
C15 C17 C19 113.7(8) . . ?
C20 C17 C18 105.4(8) . . ?
C15 C17 C18 109.6(9) . . ?
C19 C17 C18 106.2(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.2(8) . . ?
C26 C21 B1 136.2(8) . . ?
C22 C21 B1 106.2(8) . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 C12 127.8(9) . . ?
C21 C22 C12 111.2(8) . . ?
C24 C23 C22 119.0(9) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.2(9) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 115.7(9) . . ?
C26 C25 C27 125.6(9) . . ?
C24 C25 C27 118.7(9) . . ?
C21 C26 C25 124.6(9) . . ?
C21 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C25 C27 C28 113.5(8) . . ?
C25 C27 C30 110.9(8) . . ?
C28 C27 C30 106.9(8) . . ?
C25 C27 C29 109.3(8) . . ?
C28 C27 C29 107.8(9) . . ?
C30 C27 C29 108.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 114.4(9) . . ?
C32 C31 B2 110.0(9) . . ?
C36 C31 B2 135.3(9) . . ?
C33 C32 C31 122.8(10) . . ?
C33 C32 C42 127.9(10) . . ?
C31 C32 C42 108.7(9) . . ?
C32 C33 C34 119.9(10) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.9(9) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 116.8(10) . . ?
C36 C35 C37 124.5(10) . . ?
C34 C35 C37 118.7(10) . . ?
C35 C36 C31 124.7(9) . . ?
C35 C36 H36 117.7 . . ?
C31 C36 H36 117.7 . . ?
C38 C37 C35 111.7(8) . . ?
C38 C37 C39 109.4(9) . . ?
C35 C37 C39 113.8(9) . . ?
C38 C37 C40 108.7(8) . . ?
C35 C37 C40 110.0(8) . . ?
C39 C37 C40 102.7(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.5(9) . . ?
C46 C41 B2 135.0(8) . . ?
C42 C41 B2 106.5(8) . . ?
C43 C42 C41 118.9(9) . . ?
C43 C42 C32 128.2(9) . . ?
C41 C42 C32 112.9(9) . . ?
C44 C43 C42 119.9(9) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 123.5(9) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 116.0(9) . . ?
C44 C45 C47 122.4(9) . . ?
C46 C45 C47 121.4(9) . . ?
C41 C46 C45 123.1(9) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C49 C47 C45 109.9(9) . . ?
C49 C47 C50 108.3(9) . . ?
C45 C47 C50 114.7(8) . . ?
C49 C47 C48 109.5(8) . . ?
C45 C47 C48 108.0(8) . . ?
C50 C47 C48 106.3(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O81 Li1 O51 123.0(9) . . ?
O81 Li1 O61 112.8(8) . . ?
O51 Li1 O61 108.3(8) . . ?
O81 Li1 O71 106.6(8) . . ?
O51 Li1 O71 103.4(8) . . ?
O61 Li1 O71 99.8(8) . . ?
C55 O51 C52A 104.5(14) . . ?
C55 O51 C52B 106.8(11) . . ?
C55 O51 Li1 131.2(8) . . ?
C52A O51 Li1 119.5(14) . . ?
C52B O51 Li1 121.0(11) . . ?
C53A C54 C55 101.1(13) . . ?
C53B C54 C55 112.7(15) . . ?
C53B C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53B C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C53A C54 H54C 111.5 . . ?
C55 C54 H54C 111.5 . . ?
C53A C54 H54D 111.5 . . ?
C55 C54 H54D 111.5 . . ?
H54C C54 H54D 109.4 . . ?
O51 C55 C54 106.3(9) . . ?
O51 C55 H55A 110.5 . . ?
C54 C55 H55A 110.5 . . ?
O51 C55 H55B 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C62 O61 C65 105.1(8) . . ?
C62 O61 Li1 127.4(8) . . ?
C65 O61 Li1 127.4(8) . . ?
O61 C62 C63 104.7(10) . . ?
O61 C62 H62A 110.8 . . ?
C63 C62 H62A 110.8 . . ?
O61 C62 H62B 110.8 . . ?
C63 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 104.8(10) . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C65 C64 C63 104.2(11) . . ?
C65 C64 H64A 110.9 . . ?
C63 C64 H64A 110.9 . . ?
C65 C64 H64B 110.9 . . ?
C63 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
C64 C65 O61 111.4(11) . . ?
C64 C65 H65A 109.4 . . ?
O61 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
O61 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C75 O71 C72 108.5(8) . . ?
C75 O71 Li1 121.2(7) . . ?
C72 O71 Li1 128.3(8) . . ?
O71 C72 C73 108.2(9) . . ?
O71 C72 H72A 110.1 . . ?
C73 C72 H72A 110.1 . . ?
O71 C72 H72B 110.1 . . ?
C73 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
C72 C73 C74 101.0(9) . . ?
C72 C73 H73A 111.6 . . ?
C74 C73 H73A 111.6 . . ?
C72 C73 H73B 111.6 . . ?
C74 C73 H73B 111.6 . . ?
H73A C73 H73B 109.4 . . ?
C75 C74 C73 100.5(9) . . ?
C75 C74 H74A 111.7 . . ?
C73 C74 H74A 111.7 . . ?
C75 C74 H74B 111.7 . . ?
C73 C74 H74B 111.7 . . ?
H74A C74 H74B 109.4 . . ?
O71 C75 C74 105.0(9) . . ?
O71 C75 H75A 110.8 . . ?
C74 C75 H75A 110.8 . . ?
O71 C75 H75B 110.8 . . ?
C74 C75 H75B 110.8 . . ?
H75A C75 H75B 108.8 . . ?
C82 O81 C85 104.0(8) . . ?
C82 O81 Li1 124.7(8) . . ?
C85 O81 Li1 127.8(9) . . ?
O81 C82 C83 107.6(9) . . ?
O81 C82 H82A 110.2 . . ?
C83 C82 H82A 110.2 . . ?
O81 C82 H82B 110.2 . . ?
C83 C82 H82B 110.2 . . ?
H82A C82 H82B 108.5 . . ?
C82 C83 C84 100.0(10) . . ?
C82 C83 H83A 111.8 . . ?
C84 C83 H83A 111.8 . . ?
C82 C83 H83B 111.8 . . ?
C84 C83 H83B 111.8 . . ?
H83A C83 H83B 109.5 . . ?
C85 C84 C83 104.1(9) . . ?
C85 C84 H84A 110.9 . . ?
C83 C84 H84A 110.9 . . ?
C85 C84 H84B 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 109.0 . . ?
O81 C85 C84 108.3(10) . . ?
O81 C85 H85A 110.0 . . ?
C84 C85 H85A 110.0 . . ?
O81 C85 H85B 110.0 . . ?
C84 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
C21A B1A C11A 101.7(7) . . ?
C21A B1A C1A 126.5(8) . . ?
C11A B1A C1A 121.1(7) . . ?
C21A B1A B2A 128.0(8) . . ?
C11A B1A B2A 123.3(7) . . ?
C1A B1A B2A 50.7(5) . . ?
C21A B1A H2M 110(4) . . ?
C11A B1A H2M 101(4) . . ?
C1A B1A H2M 93(4) . . ?
B2A B1A H2M 43(4) . . ?
C41A B2A C1A 118.8(8) . . ?
C41A B2A C31A 101.1(7) . . ?
C1A B2A C31A 130.2(8) . . ?
C41A B2A B1A 124.4(8) . . ?
C1A B2A B1A 53.5(5) . . ?
C31A B2A B1A 125.0(8) . . ?
C41A B2A H2M 113(4) . . ?
C1A B2A H2M 93(4) . . ?
C31A B2A H2M 98(4) . . ?
B1A B2A H2M 39(4) . . ?
C2A C1A B2A 124.2(8) . . ?
C2A C1A B1A 118.1(7) . . ?
B2A C1A B1A 75.8(6) . . ?
C2A C1A H1AB 111.4 . . ?
B2A C1A H1AB 111.4 . . ?
B1A C1A H1AB 111.4 . . ?
C3A C2A C1A 116.7(8) . . ?
C3A C2A H2AA 108.1 . . ?
C1A C2A H2AA 108.1 . . ?
C3A C2A H2AB 108.1 . . ?
C1A C2A H2AB 108.1 . . ?
H2AA C2A H2AB 107.3 . . ?
C5A C3A C6A 110.8(9) . . ?
C5A C3A C2A 107.8(9) . . ?
C6A C3A C2A 111.3(8) . . ?
C5A C3A C4A 108.2(9) . . ?
C6A C3A C4A 108.1(9) . . ?
C2A C3A C4A 110.6(8) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C16A C11A C12A 116.2(8) . . ?
C16A C11A B1A 137.3(8) . . ?
C12A C11A B1A 106.1(8) . . ?
C13A C12A C11A 119.9(9) . . ?
C13A C12A C22A 128.4(8) . . ?
C11A C12A C22A 111.6(8) . . ?
C12A C13A C14A 122.2(8) . . ?
C12A C13A H13A 118.9 . . ?
C14A C13A H13A 118.9 . . ?
C13A C14A C15A 119.0(9) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C16A C15A C14A 118.9(9) . . ?
C16A C15A C17A 123.0(8) . . ?
C14A C15A C17A 118.1(9) . . ?
C15A C16A C11A 123.6(8) . . ?
C15A C16A H16A 118.2 . . ?
C11A C16A H16A 118.2 . . ?
C15A C17A C19A 113.0(8) . . ?
C15A C17A C18A 109.2(7) . . ?
C19A C17A C18A 107.7(8) . . ?
C15A C17A C20A 110.1(8) . . ?
C19A C17A C20A 106.8(7) . . ?
C18A C17A C20A 109.9(8) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A C26A 114.3(8) . . ?
C22A C21A B1A 110.8(8) . . ?
C26A C21A B1A 134.9(8) . . ?
C23A C22A C21A 123.6(9) . . ?
C23A C22A C12A 126.8(9) . . ?
C21A C22A C12A 109.6(8) . . ?
C22A C23A C24A 120.0(9) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 121.6(9) . . ?
C23A C24A H24A 119.2 . . ?
C25A C24A H24A 119.2 . . ?
C24A C25A C26A 116.7(9) . . ?
C24A C25A C27A 122.7(9) . . ?
C26A C25A C27A 120.7(10) . . ?
C25A C26A C21A 123.7(9) . . ?
C25A C26A H26A 118.2 . . ?
C21A C26A H26A 118.2 . . ?
C29A C27A C28A 112.9(11) . . ?
C29A C27A C25A 111.3(8) . . ?
C28A C27A C25A 109.2(9) . . ?
C29A C27A C30A 106.5(9) . . ?
C28A C27A C30A 104.0(9) . . ?
C25A C27A C30A 112.7(9) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C31A C36A 120.8(8) . . ?
C32A C31A B2A 106.7(8) . . ?
C36A C31A B2A 132.5(9) . . ?
C31A C32A C33A 118.7(9) . . ?
C31A C32A C42A 113.9(9) . . ?
C33A C32A C42A 127.4(9) . . ?
C34A C33A C32A 120.8(9) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C35A C34A C33A 119.9(9) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 118.7(10) . . ?
C34A C35A C37A 121.2(9) . . ?
C36A C35A C37A 120.1(10) . . ?
C31A C36A C35A 121.0(10) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
C35A C37A C38A 109.6(8) . . ?
C35A C37A C40A 112.6(10) . . ?
C38A C37A C40A 110.2(9) . . ?
C35A C37A C39A 107.9(8) . . ?
C38A C37A C39A 108.1(9) . . ?
C40A C37A C39A 108.3(9) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C46A C41A C42A 115.7(10) . . ?
C46A C41A B2A 136.4(9) . . ?
C42A C41A B2A 107.7(8) . . ?
C43A C42A C41A 120.5(9) . . ?
C43A C42A C32A 128.7(9) . . ?
C41A C42A C32A 110.4(9) . . ?
C42A C43A C44A 121.4(9) . . ?
C42A C43A H43A 119.3 . . ?
C44A C43A H43A 119.3 . . ?
C45A C44A C43A 120.1(10) . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A H44A 119.9 . . ?
C46A C45A C44A 114.7(10) . . ?
C46A C45A C47A 125.6(11) . . ?
C44A C45A C47A 119.7(10) . . ?
C41A C46A C45A 127.2(10) . . ?
C41A C46A H46A 116.4 . . ?
C45A C46A H46A 116.4 . . ?
C45A C47A C49A 110.2(9) . . ?
C45A C47A C48A 113.9(9) . . ?
C49A C47A C48A 108.6(10) . . ?
C45A C47A C50A 110.2(9) . . ?
C49A C47A C50A 107.5(9) . . ?
C48A C47A C50A 106.1(10) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O61A Li1A O51A 109.4(10) . . ?
O61A Li1A O71A 117.1(10) . . ?
O51A Li1A O71A 102.7(10) . . ?
O61A Li1A O81A 106.9(10) . . ?
O51A Li1A O81A 113.5(10) . . ?
O71A Li1A O81A 107.3(10) . . ?
O61A Li1A C85A 95.3(8) . . ?
O51A Li1A C85A 141.9(10) . . ?
O71A Li1A C85A 90.3(7) . . ?
O81A Li1A C85A 29.1(4) . . ?
C8 O51A C55A 106.1(8) . . ?
C8 O51A Li1A 112.9(8) . . ?
C55A O51A Li1A 131.3(8) . . ?
C7 C8 O51A 105.7(9) . . ?
C7 C8 H8A 110.6 . . ?
O51A C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
O51A C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C8 C7 C54A 108.7(12) . . ?
C8 C7 H7A 110.0 . . ?
C54A C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C54A C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
C7 C54A C55A 105.8(10) . . ?
C7 C54A H54E 110.6 . . ?
C55A C54A H54E 110.6 . . ?
C7 C54A H54F 110.6 . . ?
C55A C54A H54F 110.6 . . ?
H54E C54A H54F 108.7 . . ?
C54A C55A O51A 106.9(8) . . ?
C54A C55A H55C 110.3 . . ?
O51A C55A H55C 110.3 . . ?
C54A C55A H55D 110.3 . . ?
O51A C55A H55D 110.3 . . ?
H55C C55A H55D 108.6 . . ?
C62A O61A C65A 107.2(8) . . ?
C62A O61A Li1A 125.3(8) . . ?
C65A O61A Li1A 127.5(9) . . ?
O61A C62A C63A 105.8(9) . . ?
O61A C62A H62C 110.6 . . ?
C63A C62A H62C 110.6 . . ?
O61A C62A H62D 110.6 . . ?
C63A C62A H62D 110.6 . . ?
H62C C62A H62D 108.7 . . ?
C62A C63A C64A 101.7(8) . . ?
C62A C63A H63C 111.4 . . ?
C64A C63A H63C 111.4 . . ?
C62A C63A H63D 111.4 . . ?
C64A C63A H63D 111.4 . . ?
H63C C63A H63D 109.3 . . ?
C65A C64A C63A 99.7(9) . . ?
C65A C64A H64C 111.8 . . ?
C63A C64A H64C 111.8 . . ?
C65A C64A H64D 111.8 . . ?
C63A C64A H64D 111.8 . . ?
H64C C64A H64D 109.5 . . ?
C64A C65A O61A 106.7(9) . . ?
C64A C65A H65C 110.4 . . ?
O61A C65A H65C 110.4 . . ?
C64A C65A H65D 110.4 . . ?
O61A C65A H65D 110.4 . . ?
H65C C65A H65D 108.6 . . ?
C72A O71A C75A 104.8(7) . . ?
C72A O71A Li1A 118.7(9) . . ?
C75A O71A Li1A 136.2(9) . . ?
O71A C72A C73A 106.1(9) . . ?
O71A C72A H72C 110.5 . . ?
C73A C72A H72C 110.5 . . ?
O71A C72A H72D 110.5 . . ?
C73A C72A H72D 110.5 . . ?
H72C C72A H72D 108.7 . . ?
C72A C73A C74A 102.3(9) . . ?
C72A C73A H73C 111.3 . . ?
C74A C73A H73C 111.3 . . ?
C72A C73A H73D 111.3 . . ?
C74A C73A H73D 111.3 . . ?
H73C C73A H73D 109.2 . . ?
C73A C74A C75A 105.8(8) . . ?
C73A C74A H74C 110.6 . . ?
C75A C74A H74C 110.6 . . ?
C73A C74A H74D 110.6 . . ?
C75A C74A H74D 110.6 . . ?
H74C C74A H74D 108.7 . . ?
O71A C75A C74A 103.2(8) . . ?
O71A C75A H75C 111.1 . . ?
C74A C75A H75C 111.1 . . ?
O71A C75A H75D 111.1 . . ?
C74A C75A H75D 111.1 . . ?
H75C C75A H75D 109.1 . . ?
C85A O81A C82A 108.6(7) . . ?
C85A O81A Li1A 110.2(8) . . ?
C82A O81A Li1A 127.1(8) . . ?
O81A C82A C83A 106.1(8) . . ?
O81A C82A H82C 110.5 . . ?
C83A C82A H82C 110.5 . . ?
O81A C82A H82D 110.5 . . ?
C83A C82A H82D 110.5 . . ?
H82C C82A H82D 108.7 . . ?
C82A C83A C84A 102.2(8) . . ?
C82A C83A H83C 111.3 . . ?
C84A C83A H83C 111.3 . . ?
C82A C83A H83D 111.3 . . ?
C84A C83A H83D 111.3 . . ?
H83C C83A H83D 109.2 . . ?
C83A C84A C85A 100.0(8) . . ?
C83A C84A H84C 111.8 . . ?
C85A C84A H84C 111.8 . . ?
C83A C84A H84D 111.8 . . ?
C85A C84A H84D 111.8 . . ?
H84C C84A H84D 109.5 . . ?
O81A C85A C84A 105.7(8) . . ?
O81A C85A Li1A 40.6(5) . . ?
C84A C85A Li1A 124.8(9) . . ?
O81A C85A H85C 110.6 . . ?
C84A C85A H85C 110.6 . . ?
Li1A C85A H85C 70.2 . . ?
O81A C85A H85D 110.6 . . ?
C84A C85A H85D 110.6 . . ?
Li1A C85A H85D 121.3 . . ?
H85C C85A H85D 108.7 . . ?
C54 C53B C52B 102(2) . . ?
C54 C53B H53A 111.4 . . ?
C52B C53B H53A 111.4 . . ?
C54 C53B H53B 111.4 . . ?
C52B C53B H53B 111.4 . . ?
H53A C53B H53B 109.2 . . ?
C54 C53A C52A 112(2) . . ?
C54 C53A H53C 109.2 . . ?
C52A C53A H53C 109.2 . . ?
C54 C53A H53D 109.2 . . ?
C52A C53A H53D 109.2 . . ?
H53C C53A H53D 107.9 . . ?
C53A C52A O51 104(2) . . ?
C53A C52A H52A 111.0 . . ?
O51 C52A H52A 111.0 . . ?
C53A C52A H52B 111.0 . . ?
O51 C52A H52B 111.0 . . ?
H52A C52A H52B 109.0 . . ?
C53B C52B O51 110.2(19) . . ?
C53B C52B H52C 109.6 . . ?
O51 C52B H52C 109.6 . . ?
C53B C52B H52D 109.6 . . ?
O51 C52B H52D 109.6 . . ?
H52C C52B H52D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C2 128.5(9) . . . . ?
C21 B1 C1 C2 -3.2(12) . . . . ?
B2 B1 C1 C2 -118.1(9) . . . . ?
C11 B1 C1 B2 -113.3(9) . . . . ?
C21 B1 C1 B2 114.9(9) . . . . ?
C31 B2 C1 C2 -127.2(9) . . . . ?
C41 B2 C1 C2 13.5(13) . . . . ?
B1 B2 C1 C2 118.0(9) . . . . ?
C31 B2 C1 B1 114.7(9) . . . . ?
C41 B2 C1 B1 -104.5(10) . . . . ?
B1 C1 C2 C3 175.7(8) . . . . ?
B2 C1 C2 C3 84.2(10) . . . . ?
C1 C2 C3 C6 -71.2(11) . . . . ?
C1 C2 C3 C5 53.4(11) . . . . ?
C1 C2 C3 C4 171.5(8) . . . . ?
C1 B1 C11 C16 41.0(14) . . . . ?
C21 B1 C11 C16 179.1(9) . . . . ?
B2 B1 C11 C16 -25.3(15) . . . . ?
C1 B1 C11 C12 -140.8(8) . . . . ?
C21 B1 C11 C12 -2.7(8) . . . . ?
B2 B1 C11 C12 152.9(8) . . . . ?
C16 C11 C12 C13 -2.0(12) . . . . ?
B1 C11 C12 C13 179.5(7) . . . . ?
C16 C11 C12 C22 -178.2(8) . . . . ?
B1 C11 C12 C22 3.3(9) . . . . ?
C11 C12 C13 C14 1.8(12) . . . . ?
C22 C12 C13 C14 177.5(8) . . . . ?
C12 C13 C14 C15 -3.4(14) . . . . ?
C13 C14 C15 C16 5.1(13) . . . . ?
C13 C14 C15 C17 177.7(8) . . . . ?
C12 C11 C16 C15 4.0(13) . . . . ?
B1 C11 C16 C15 -178.0(9) . . . . ?
C14 C15 C16 C11 -5.6(13) . . . . ?
C17 C15 C16 C11 -177.3(8) . . . . ?
C16 C15 C17 C20 -124.3(10) . . . . ?
C14 C15 C17 C20 63.7(10) . . . . ?
C16 C15 C17 C19 111.1(10) . . . . ?
C14 C15 C17 C19 -60.9(11) . . . . ?
C16 C15 C17 C18 -7.5(13) . . . . ?
C14 C15 C17 C18 -179.5(8) . . . . ?
C11 B1 C21 C26 -171.5(9) . . . . ?
C1 B1 C21 C26 -30.5(15) . . . . ?
B2 B1 C21 C26 32.6(15) . . . . ?
C11 B1 C21 C22 1.4(8) . . . . ?
C1 B1 C21 C22 142.3(8) . . . . ?
B2 B1 C21 C22 -154.5(8) . . . . ?
C26 C21 C22 C23 -4.3(11) . . . . ?
B1 C21 C22 C23 -178.7(8) . . . . ?
C26 C21 C22 C12 174.9(7) . . . . ?
B1 C21 C22 C12 0.4(9) . . . . ?
C13 C12 C22 C23 0.8(14) . . . . ?
C11 C12 C22 C23 176.6(8) . . . . ?
C13 C12 C22 C21 -178.3(8) . . . . ?
C11 C12 C22 C21 -2.5(10) . . . . ?
C21 C22 C23 C24 4.3(12) . . . . ?
C12 C22 C23 C24 -174.6(8) . . . . ?
C22 C23 C24 C25 -1.2(13) . . . . ?
C23 C24 C25 C26 -2.0(12) . . . . ?
C23 C24 C25 C27 176.4(9) . . . . ?
C22 C21 C26 C25 1.0(12) . . . . ?
B1 C21 C26 C25 173.2(9) . . . . ?
C24 C25 C26 C21 2.0(12) . . . . ?
C27 C25 C26 C21 -176.2(8) . . . . ?
C26 C25 C27 C28 2.5(13) . . . . ?
C24 C25 C27 C28 -175.7(8) . . . . ?
C26 C25 C27 C30 122.8(9) . . . . ?
C24 C25 C27 C30 -55.4(11) . . . . ?
C26 C25 C27 C29 -118.0(10) . . . . ?
C24 C25 C27 C29 63.9(10) . . . . ?
C41 B2 C31 C32 0.8(10) . . . . ?
C1 B2 C31 C32 151.2(8) . . . . ?
B1 B2 C31 C32 -147.1(8) . . . . ?
C41 B2 C31 C36 -172.0(10) . . . . ?
C1 B2 C31 C36 -21.6(15) . . . . ?
B1 B2 C31 C36 40.1(15) . . . . ?
C36 C31 C32 C33 0.7(14) . . . . ?
B2 C31 C32 C33 -173.8(9) . . . . ?
C36 C31 C32 C42 172.2(8) . . . . ?
B2 C31 C32 C42 -2.2(11) . . . . ?
C31 C32 C33 C34 -4.4(15) . . . . ?
C42 C32 C33 C34 -174.2(9) . . . . ?
C32 C33 C34 C35 7.8(15) . . . . ?
C33 C34 C35 C36 -7.4(14) . . . . ?
C33 C34 C35 C37 173.3(9) . . . . ?
C34 C35 C36 C31 3.7(14) . . . . ?
C37 C35 C36 C31 -177.1(9) . . . . ?
C32 C31 C36 C35 -0.4(14) . . . . ?
B2 C31 C36 C35 172.1(10) . . . . ?
C36 C35 C37 C38 -108.4(11) . . . . ?
C34 C35 C37 C38 70.8(12) . . . . ?
C36 C35 C37 C39 16.1(14) . . . . ?
C34 C35 C37 C39 -164.7(9) . . . . ?
C36 C35 C37 C40 130.7(10) . . . . ?
C34 C35 C37 C40 -50.0(12) . . . . ?
C31 B2 C41 C46 178.6(10) . . . . ?
C1 B2 C41 C46 33.1(16) . . . . ?
B1 B2 C41 C46 -32.5(15) . . . . ?
C31 B2 C41 C42 1.1(9) . . . . ?
C1 B2 C41 C42 -144.5(9) . . . . ?
B1 B2 C41 C42 150.0(8) . . . . ?
C46 C41 C42 C43 0.5(13) . . . . ?
B2 C41 C42 C43 178.5(8) . . . . ?
C46 C41 C42 C32 179.5(8) . . . . ?
B2 C41 C42 C32 -2.5(10) . . . . ?
C33 C32 C42 C43 -7.1(16) . . . . ?
C31 C32 C42 C43 -178.1(9) . . . . ?
C33 C32 C42 C41 174.1(9) . . . . ?
C31 C32 C42 C41 3.1(11) . . . . ?
C41 C42 C43 C44 -2.3(14) . . . . ?
C32 C42 C43 C44 179.0(9) . . . . ?
C42 C43 C44 C45 4.2(15) . . . . ?
C43 C44 C45 C46 -4.0(15) . . . . ?
C43 C44 C45 C47 -179.0(9) . . . . ?
C42 C41 C46 C45 -0.5(13) . . . . ?
B2 C41 C46 C45 -177.8(9) . . . . ?
C44 C45 C46 C41 2.2(14) . . . . ?
C47 C45 C46 C41 177.2(9) . . . . ?
C44 C45 C47 C49 115.1(11) . . . . ?
C46 C45 C47 C49 -59.6(12) . . . . ?
C44 C45 C47 C50 -7.1(15) . . . . ?
C46 C45 C47 C50 178.1(9) . . . . ?
C44 C45 C47 C48 -125.5(10) . . . . ?
C46 C45 C47 C48 59.7(12) . . . . ?
C52A O51 C55 C54 -31.4(18) . . . . ?
C52B O51 C55 C54 5.9(16) . . . . ?
Li1 O51 C55 C54 174.2(10) . . . . ?
C53A C54 C55 O51 34.8(17) . . . . ?
C53B C54 C55 O51 -13(2) . . . . ?
C65 O61 C62 C63 -31.4(13) . . . . ?
Li1 O61 C62 C63 145.2(9) . . . . ?
O61 C62 C63 C64 28.2(13) . . . . ?
C62 C63 C64 C65 -14.0(16) . . . . ?
C63 C64 C65 O61 -5.4(18) . . . . ?
C62 O61 C65 C64 23.6(17) . . . . ?
Li1 O61 C65 C64 -153.0(11) . . . . ?
C75 O71 C72 C73 -7.8(14) . . . . ?
Li1 O71 C72 C73 -171.6(9) . . . . ?
O71 C72 C73 C74 30.2(13) . . . . ?
C72 C73 C74 C75 -39.3(12) . . . . ?
C72 O71 C75 C74 -18.4(13) . . . . ?
Li1 O71 C75 C74 146.8(9) . . . . ?
C73 C74 C75 O71 36.0(12) . . . . ?
O51 Li1 O81 C82 57.3(14) . . . . ?
O61 Li1 O81 C82 -170.0(9) . . . . ?
O71 Li1 O81 C82 -61.5(13) . . . . ?
O51 Li1 O81 C85 -146.9(10) . . . . ?
O61 Li1 O81 C85 -14.1(14) . . . . ?
O71 Li1 O81 C85 94.4(11) . . . . ?
C85 O81 C82 C83 -41.9(12) . . . . ?
Li1 O81 C82 C83 118.6(11) . . . . ?
O81 C82 C83 C84 32.2(12) . . . . ?
C82 C83 C84 C85 -10.7(12) . . . . ?
C82 O81 C85 C84 33.9(12) . . . . ?
Li1 O81 C85 C84 -125.8(11) . . . . ?
C83 C84 C85 O81 -13.0(13) . . . . ?
C41A B2A C1A C2A -132.2(9) . . . . ?
C31A B2A C1A C2A 6.5(15) . . . . ?
B1A B2A C1A C2A 114.5(10) . . . . ?
C41A B2A C1A B1A 113.3(9) . . . . ?
C31A B2A C1A B1A -108.0(10) . . . . ?
C21A B1A C1A C2A 126.0(10) . . . . ?
C11A B1A C1A C2A -11.8(12) . . . . ?
B2A B1A C1A C2A -121.4(9) . . . . ?
C21A B1A C1A B2A -112.5(10) . . . . ?
C11A B1A C1A B2A 109.6(9) . . . . ?
B2A C1A C2A C3A 82.9(11) . . . . ?
B1A C1A C2A C3A 174.4(7) . . . . ?
C1A C2A C3A C5A 175.4(9) . . . . ?
C1A C2A C3A C6A 53.7(11) . . . . ?
C1A C2A C3A C4A -66.5(11) . . . . ?
C21A B1A C11A C16A -167.7(10) . . . . ?
C1A B1A C11A C16A -21.2(15) . . . . ?
B2A B1A C11A C16A 39.6(14) . . . . ?
C21A B1A C11A C12A 4.3(9) . . . . ?
C1A B1A C11A C12A 150.9(8) . . . . ?
B2A B1A C11A C12A -148.4(7) . . . . ?
C16A C11A C12A C13A -3.8(12) . . . . ?
B1A C11A C12A C13A -177.8(7) . . . . ?
C16A C11A C12A C22A 171.9(7) . . . . ?
B1A C11A C12A C22A -2.1(9) . . . . ?
C11A C12A C13A C14A 3.7(13) . . . . ?
C22A C12A C13A C14A -171.2(8) . . . . ?
C12A C13A C14A C15A -0.3(13) . . . . ?
C13A C14A C15A C16A -2.8(13) . . . . ?
C13A C14A C15A C17A 174.7(7) . . . . ?
C14A C15A C16A C11A 2.7(13) . . . . ?
C17A C15A C16A C11A -174.7(8) . . . . ?
C12A C11A C16A C15A 0.6(12) . . . . ?
B1A C11A C16A C15A 172.1(9) . . . . ?
C16A C15A C17A C19A -3.1(12) . . . . ?
C14A C15A C17A C19A 179.4(8) . . . . ?
C16A C15A C17A C18A 116.7(9) . . . . ?
C14A C15A C17A C18A -60.7(10) . . . . ?
C16A C15A C17A C20A -122.5(9) . . . . ?
C14A C15A C17A C20A 60.1(10) . . . . ?
C11A B1A C21A C22A -5.4(9) . . . . ?
C1A B1A C21A C22A -149.5(9) . . . . ?
B2A B1A C21A C22A 145.5(8) . . . . ?
C11A B1A C21A C26A 176.9(9) . . . . ?
C1A B1A C21A C26A 32.8(16) . . . . ?
B2A B1A C21A C26A -32.2(15) . . . . ?
C26A C21A C22A C23A 0.6(12) . . . . ?
B1A C21A C22A C23A -177.6(8) . . . . ?
C26A C21A C22A C12A -177.3(7) . . . . ?
B1A C21A C22A C12A 4.5(9) . . . . ?
C13A C12A C22A C23A -4.0(14) . . . . ?
C11A C12A C22A C23A -179.3(8) . . . . ?
C13A C12A C22A C21A 173.8(8) . . . . ?
C11A C12A C22A C21A -1.5(10) . . . . ?
C21A C22A C23A C24A 0.7(13) . . . . ?
C12A C22A C23A C24A 178.2(8) . . . . ?
C22A C23A C24A C25A -3.6(13) . . . . ?
C23A C24A C25A C26A 4.8(13) . . . . ?
C23A C24A C25A C27A -176.0(9) . . . . ?
C24A C25A C26A C21A -3.6(13) . . . . ?
C27A C25A C26A C21A 177.3(8) . . . . ?
C22A C21A C26A C25A 0.9(12) . . . . ?
B1A C21A C26A C25A 178.5(9) . . . . ?
C24A C25A C27A C29A -120.4(10) . . . . ?
C26A C25A C27A C29A 58.7(12) . . . . ?
C24A C25A C27A C28A 114.4(11) . . . . ?
C26A C25A C27A C28A -66.6(12) . . . . ?
C24A C25A C27A C30A -0.7(14) . . . . ?
C26A C25A C27A C30A 178.4(9) . . . . ?
C41A B2A C31A C32A 1.8(8) . . . . ?
C1A B2A C31A C32A -142.0(10) . . . . ?
B1A B2A C31A C32A 149.0(8) . . . . ?
C41A B2A C31A C36A 178.8(9) . . . . ?
C1A B2A C31A C36A 35.0(15) . . . . ?
B1A B2A C31A C36A -34.0(14) . . . . ?
C36A C31A C32A C33A -0.9(12) . . . . ?
B2A C31A C32A C33A 176.6(7) . . . . ?
C36A C31A C32A C42A 178.2(8) . . . . ?
B2A C31A C32A C42A -4.4(10) . . . . ?
C31A C32A C33A C34A -1.4(12) . . . . ?
C42A C32A C33A C34A 179.6(8) . . . . ?
C32A C33A C34A C35A 3.8(13) . . . . ?
C33A C34A C35A C36A -3.8(13) . . . . ?
C33A C34A C35A C37A 175.0(8) . . . . ?
C32A C31A C36A C35A 0.8(13) . . . . ?
B2A C31A C36A C35A -175.9(9) . . . . ?
C34A C35A C36A C31A 1.6(14) . . . . ?
C37A C35A C36A C31A -177.3(8) . . . . ?
C34A C35A C37A C38A -121.6(10) . . . . ?
C36A C35A C37A C38A 57.2(12) . . . . ?
C34A C35A C37A C40A 1.5(14) . . . . ?
C36A C35A C37A C40A -179.7(9) . . . . ?
C34A C35A C37A C39A 121.0(10) . . . . ?
C36A C35A C37A C39A -60.2(12) . . . . ?
C1A B2A C41A C46A -24.4(15) . . . . ?
C31A B2A C41A C46A -173.5(10) . . . . ?
B1A B2A C41A C46A 39.1(15) . . . . ?
C1A B2A C41A C42A 150.3(8) . . . . ?
C31A B2A C41A C42A 1.2(9) . . . . ?
B1A B2A C41A C42A -146.2(8) . . . . ?
C46A C41A C42A C43A -1.5(12) . . . . ?
B2A C41A C42A C43A -177.4(8) . . . . ?
C46A C41A C42A C32A 172.2(8) . . . . ?
B2A C41A C42A C32A -3.8(9) . . . . ?
C31A C32A C42A C43A 178.4(8) . . . . ?
C33A C32A C42A C43A -2.6(15) . . . . ?
C31A C32A C42A C41A 5.4(10) . . . . ?
C33A C32A C42A C41A -175.6(8) . . . . ?
C41A C42A C43A C44A -2.4(14) . . . . ?
C32A C42A C43A C44A -174.7(9) . . . . ?
C42A C43A C44A C45A 7.6(14) . . . . ?
C43A C44A C45A C46A -8.3(14) . . . . ?
C43A C44A C45A C47A 173.3(9) . . . . ?
C42A C41A C46A C45A 0.1(14) . . . . ?
B2A C41A C46A C45A 174.5(10) . . . . ?
C44A C45A C46A C41A 4.7(14) . . . . ?
C47A C45A C46A C41A -177.0(9) . . . . ?
C46A C45A C47A C49A -110.7(11) . . . . ?
C44A C45A C47A C49A 67.5(13) . . . . ?
C46A C45A C47A C48A 11.7(15) . . . . ?
C44A C45A C47A C48A -170.1(9) . . . . ?
C46A C45A C47A C50A 130.8(11) . . . . ?
C44A C45A C47A C50A -51.0(13) . . . . ?
O61A Li1A O51A C8 66.0(11) . . . . ?
O71A Li1A O51A C8 -59.1(13) . . . . ?
O81A Li1A O51A C8 -174.7(10) . . . . ?
C85A Li1A O51A C8 -166.3(14) . . . . ?
O61A Li1A O51A C55A -74.6(14) . . . . ?
O71A Li1A O51A C55A 160.2(10) . . . . ?
O81A Li1A O51A C55A 44.7(18) . . . . ?
C85A Li1A O51A C55A 53(2) . . . . ?
C55A O51A C8 C7 17.2(14) . . . . ?
Li1A O51A C8 C7 -133.1(13) . . . . ?
O51A C8 C7 C54A -26.5(17) . . . . ?
C8 C7 C54A C55A 25.2(19) . . . . ?
C7 C54A C55A O51A -13.6(17) . . . . ?
C8 O51A C55A C54A -2.0(14) . . . . ?
Li1A O51A C55A C54A 140.5(13) . . . . ?
O51A Li1A O61A C62A -123.4(10) . . . . ?
O71A Li1A O61A C62A -7.1(17) . . . . ?
O81A Li1A O61A C62A 113.2(11) . . . . ?
C85A Li1A O61A C62A 85.9(11) . . . . ?
O51A Li1A O61A C65A 55.2(14) . . . . ?
O71A Li1A O61A C65A 171.5(10) . . . . ?
O81A Li1A O61A C65A -68.2(13) . . . . ?
C85A Li1A O61A C65A -95.5(11) . . . . ?
C65A O61A C62A C63A 8.3(13) . . . . ?
Li1A O61A C62A C63A -172.9(10) . . . . ?
O61A C62A C63A C64A -31.3(12) . . . . ?
C62A C63A C64A C65A 42.2(12) . . . . ?
C63A C64A C65A O61A -38.4(12) . . . . ?
C62A O61A C65A C64A 20.1(13) . . . . ?
Li1A O61A C65A C64A -158.7(10) . . . . ?
O61A Li1A O71A C72A -175.6(10) . . . . ?
O51A Li1A O71A C72A -55.7(12) . . . . ?
O81A Li1A O71A C72A 64.2(13) . . . . ?
C85A Li1A O71A C72A 88.2(9) . . . . ?
O61A Li1A O71A C75A 12.3(18) . . . . ?
O51A Li1A O71A C75A 132.2(10) . . . . ?
O81A Li1A O71A C75A -107.9(12) . . . . ?
C85A Li1A O71A C75A -83.9(11) . . . . ?
C75A O71A C72A C73A 44.0(10) . . . . ?
Li1A O71A C72A C73A -130.3(9) . . . . ?
O71A C72A C73A C74A -32.4(11) . . . . ?
C72A C73A C74A C75A 9.3(11) . . . . ?
C72A O71A C75A C74A -36.2(9) . . . . ?
Li1A O71A C75A C74A 136.6(11) . . . . ?
C73A C74A C75A O71A 15.5(10) . . . . ?
C85A O81A C82A C83A -8.9(12) . . . . ?
Li1A O81A C82A C83A -144.3(11) . . . . ?
O81A C82A C83A C84A 31.7(12) . . . . ?
C82A C83A C84A C85A -40.5(12) . . . . ?
C82A O81A C85A C84A -17.5(13) . . . . ?
Li1A O81A C85A C84A 125.8(11) . . . . ?
C82A O81A C85A Li1A -143.3(12) . . . . ?
C83A C84A C85A O81A 36.3(13) . . . . ?
C83A C84A C85A Li1A 76.4(13) . . . . ?
C55 C54 C53B C52B 14(3) . . . . ?
C55 C54 C53A C52A -26(3) . . . . ?
C54 C53A C52A O51 7(3) . . . . ?
C55 O51 C52A C53A 15(3) . . . . ?
Li1 O51 C52A C53A 173.3(18) . . . . ?
C54 C53B C52B O51 -10(3) . . . . ?
C55 O51 C52B C53B 3(3) . . . . ?
Li1 O51 C52B C53B -167(2) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.036

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3347
_database_code_depnum_ccdc_archive 'CCDC 2247218'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_wa3347              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals scattered very weakly, showing almost no reflections 
above dhkl=0.9 A. Therefore, all the data above the diffraction limit
were discarded. 
;
_vrf_PLAT910_wa3347              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 B Cl Si'
_chemical_formula_sum            'C46 H60 B Cl Si'
_chemical_formula_weight         687.29

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9435(8)
_cell_length_b                   24.517(2)
_cell_length_c                   15.0825(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.854(8)
_cell_angle_gamma                90
_cell_volume                     4288.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1772
_cell_measurement_theta_min      4.0500
_cell_measurement_theta_max      23.5160

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_T_min  0.90750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            17034
_diffrn_reflns_av_unetI/netI     0.1364
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6106
_reflns_number_gt                3610
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0154P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6106
_refine_ls_number_parameters     487
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.957
_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
Si1 Si 0.63609(7) 0.37640(4) 0.87936(6) 0.0294(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73119(7) 0.36632(4) 1.01206(6) 0.0451(3) Uani 1 1 d . . . . .
C1 C 0.4648(3) 0.44547(15) 0.7789(2) 0.0308(9) Uani 1 1 d . . . . .
H1 H 0.516142 0.439357 0.736289 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5414(3) 0.43617(14) 0.8765(2) 0.0310(9) Uani 1 1 d . . . . .
H2A H 0.491618 0.430451 0.919564 0.037 Uiso 1 1 calc R U . . .
H2B H 0.589109 0.468993 0.896306 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4188(3) 0.50547(16) 0.7611(2) 0.0401(10) Uani 1 1 d . . . . .
C4 C 0.3410(3) 0.50920(17) 0.6648(3) 0.0592(12) Uani 1 1 d . . . . .
H4A H 0.383026 0.496082 0.620626 0.089 Uiso 1 1 calc R U . . .
H4B H 0.317899 0.547225 0.651170 0.089 Uiso 1 1 calc R U . . .
H4C H 0.272182 0.486691 0.660948 0.089 Uiso 1 1 calc R U . . .
C5 C 0.3518(3) 0.52452(17) 0.8304(3) 0.0609(12) Uani 1 1 d . . . . .
H5A H 0.285543 0.500426 0.827454 0.091 Uiso 1 1 calc R U . . .
H5B H 0.324623 0.561937 0.815949 0.091 Uiso 1 1 calc R U . . .
H5C H 0.402406 0.523378 0.891963 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5208(3) 0.54455(18) 0.7660(3) 0.0653(13) Uani 1 1 d . . . . .
H6A H 0.571209 0.543816 0.827708 0.098 Uiso 1 1 calc R U . . .
H6B H 0.491738 0.581673 0.751498 0.098 Uiso 1 1 calc R U . . .
H6C H 0.564530 0.533063 0.721911 0.098 Uiso 1 1 calc R U . . .
B1 B 0.3663(3) 0.40174(17) 0.7528(3) 0.0312(10) Uani 1 1 d . . . . .
C11 C 0.3306(3) 0.36857(14) 0.6616(2) 0.0310(9) Uani 1 1 d . . . . .
C12 C 0.2290(3) 0.33937(15) 0.6611(2) 0.0336(9) Uani 1 1 d . . . . .
C13 C 0.1785(3) 0.30699(16) 0.5871(2) 0.0419(10) Uani 1 1 d . . . . .
H13 H 0.109812 0.287303 0.586385 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2300(3) 0.30376(16) 0.5139(2) 0.0455(10) Uani 1 1 d . . . . .
H14 H 0.194998 0.281573 0.463186 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3319(3) 0.33201(16) 0.5117(2) 0.0376(9) Uani 1 1 d . . . . .
C151 C 0.3857(3) 0.32570(17) 0.4299(2) 0.0449(10) Uani 1 1 d . . . . .
C152 C 0.3002(4) 0.3429(2) 0.3422(3) 0.0736(15) Uani 1 1 d . . . . .
H15D H 0.280593 0.381451 0.346160 0.110 Uiso 1 1 calc R U . . .
H15E H 0.230066 0.320733 0.333810 0.110 Uiso 1 1 calc R U . . .
H15F H 0.334847 0.337409 0.290167 0.110 Uiso 1 1 calc R U . . .
C153 C 0.4198(5) 0.2667(2) 0.4218(3) 0.104(2) Uani 1 1 d . . . . .
H15G H 0.351243 0.243438 0.412965 0.156 Uiso 1 1 calc R U . . .
H15H H 0.475796 0.255697 0.477703 0.156 Uiso 1 1 calc R U . . .
H15I H 0.454470 0.262685 0.369445 0.156 Uiso 1 1 calc R U . . .
C154 C 0.4940(3) 0.3605(2) 0.4395(3) 0.0772(16) Uani 1 1 d . . . . .
H15A H 0.525971 0.355002 0.386048 0.116 Uiso 1 1 calc R U . . .
H15B H 0.551330 0.349727 0.494802 0.116 Uiso 1 1 calc R U . . .
H15C H 0.474323 0.399039 0.443763 0.116 Uiso 1 1 calc R U . . .
C16 C 0.3803(3) 0.36427(15) 0.5870(2) 0.0356(9) Uani 1 1 d . . . . .
H16 H 0.449118 0.383902 0.587740 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2726(3) 0.38378(15) 0.8057(2) 0.0302(9) Uani 1 1 d . . . . .
C22 C 0.1926(3) 0.34927(14) 0.7475(2) 0.0315(9) Uani 1 1 d . . . . .
C23 C 0.0957(3) 0.33135(15) 0.7740(2) 0.0374(9) Uani 1 1 d . . . . .
H23 H 0.041496 0.308291 0.735040 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0781(3) 0.34733(15) 0.8583(2) 0.0362(9) Uani 1 1 d . . . . .
H24 H 0.010403 0.335452 0.875236 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1558(3) 0.37989(15) 0.9183(2) 0.0345(9) Uani 1 1 d . . . . .
C251 C 0.1412(3) 0.39660(18) 1.0121(2) 0.0440(10) Uani 1 1 d . . . . .
C252 C 0.1599(4) 0.45837(19) 1.0261(3) 0.0682(14) Uani 1 1 d . . . . .
H25A H 0.149554 0.468610 1.086405 0.102 Uiso 1 1 calc R U . . .
H25B H 0.103806 0.478038 0.978804 0.102 Uiso 1 1 calc R U . . .
H25C H 0.238177 0.467822 1.021882 0.102 Uiso 1 1 calc R U . . .
C253 C 0.2302(4) 0.3658(2) 1.0848(3) 0.0760(16) Uani 1 1 d . . . . .
H25D H 0.307917 0.374155 1.077841 0.114 Uiso 1 1 calc R U . . .
H25E H 0.216253 0.326473 1.077308 0.114 Uiso 1 1 calc R U . . .
H25F H 0.223464 0.377001 1.145618 0.114 Uiso 1 1 calc R U . . .
C254 C 0.0204(3) 0.3834(2) 1.0249(3) 0.0678(14) Uani 1 1 d . . . . .
H25G H 0.014690 0.395344 1.085679 0.102 Uiso 1 1 calc R U . . .
H25H H 0.007130 0.343982 1.019023 0.102 Uiso 1 1 calc R U . . .
H25I H -0.037611 0.402450 0.978253 0.102 Uiso 1 1 calc R U . . .
C26 C 0.2540(3) 0.39762(15) 0.8897(2) 0.0339(9) Uani 1 1 d . . . . .
H26 H 0.309111 0.419831 0.929600 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5659(3) 0.31182(14) 0.8326(2) 0.0287(8) Uani 1 1 d . . . . .
C32 C 0.6065(3) 0.29701(15) 0.7557(2) 0.0309(9) Uani 1 1 d . . . . .
C33 C 0.5616(3) 0.25090(16) 0.7070(2) 0.0390(10) Uani 1 1 d . . . . .
H33 H 0.587522 0.240670 0.654525 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4787(3) 0.21930(16) 0.7344(2) 0.0434(10) Uani 1 1 d . . . . .
H34 H 0.449283 0.187793 0.699960 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4374(3) 0.23274(15) 0.8115(2) 0.0370(9) Uani 1 1 d . . . . .
C351 C 0.3501(3) 0.19578(16) 0.8411(2) 0.0388(10) Uani 1 1 d . . . . .
C352 C 0.3113(3) 0.21897(17) 0.9227(2) 0.0533(12) Uani 1 1 d . . . . .
H35G H 0.377966 0.222322 0.974896 0.080 Uiso 1 1 calc R U . . .
H35H H 0.254243 0.194485 0.938695 0.080 Uiso 1 1 calc R U . . .
H35I H 0.276612 0.254991 0.907038 0.080 Uiso 1 1 calc R U . . .
C353 C 0.4062(3) 0.13970(17) 0.8676(3) 0.0659(13) Uani 1 1 d . . . . .
H35A H 0.428187 0.123601 0.814746 0.099 Uiso 1 1 calc R U . . .
H35B H 0.351126 0.115661 0.887206 0.099 Uiso 1 1 calc R U . . .
H35C H 0.474978 0.144133 0.917694 0.099 Uiso 1 1 calc R U . . .
C354 C 0.2428(3) 0.18875(17) 0.7620(2) 0.0497(11) Uani 1 1 d . . . . .
H35D H 0.204936 0.224147 0.746909 0.075 Uiso 1 1 calc R U . . .
H35E H 0.189193 0.163243 0.780126 0.075 Uiso 1 1 calc R U . . .
H35F H 0.265981 0.174371 0.708397 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4827(3) 0.27955(14) 0.8585(2) 0.0313(9) Uani 1 1 d . . . . .
H36 H 0.455932 0.290065 0.910465 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7219(3) 0.37984(15) 0.7913(2) 0.0292(8) Uani 1 1 d . . . . .
C42 C 0.6930(3) 0.33496(15) 0.7326(2) 0.0295(8) Uani 1 1 d . . . . .
C43 C 0.7407(3) 0.33095(16) 0.6575(2) 0.0376(9) Uani 1 1 d . . . . .
H43 H 0.725148 0.299906 0.618857 0.045 Uiso 1 1 calc R U . . .
C44 C 0.8115(3) 0.37251(17) 0.6388(2) 0.0414(10) Uani 1 1 d . . . . .
H44 H 0.843721 0.368965 0.587291 0.050 Uiso 1 1 calc R U . . .
C45 C 0.8366(3) 0.41879(16) 0.6928(2) 0.0326(9) Uani 1 1 d . . . . .
C451 C 0.9038(3) 0.46700(17) 0.6660(2) 0.0406(10) Uani 1 1 d . . . . .
C452 C 0.8240(5) 0.5125(3) 0.6332(5) 0.069(2) Uani 0.75 1 d . U P A 1
H45G H 0.866603 0.542835 0.614345 0.104 Uiso 0.75 1 calc R U P A 1
H45H H 0.789168 0.524653 0.682369 0.104 Uiso 0.75 1 calc R U P A 1
H45I H 0.763341 0.500365 0.581007 0.104 Uiso 0.75 1 calc R U P A 1
C453 C 1.0004(4) 0.4849(2) 0.7501(3) 0.0479(15) Uani 0.75 1 d . U P A 1
H45D H 1.045531 0.514558 0.732278 0.072 Uiso 0.75 1 calc R U P A 1
H45E H 1.051115 0.453862 0.772137 0.072 Uiso 0.75 1 calc R U P A 1
H45F H 0.965295 0.497600 0.798874 0.072 Uiso 0.75 1 calc R U P A 1
C454 C 0.9687(6) 0.4505(3) 0.5917(4) 0.058(2) Uani 0.75 1 d . U P A 1
H45A H 0.912546 0.439591 0.535781 0.086 Uiso 0.75 1 calc R U P A 1
H45B H 1.020617 0.419944 0.614020 0.086 Uiso 0.75 1 calc R U P A 1
H45C H 1.013535 0.481649 0.578502 0.086 Uiso 0.75 1 calc R U P A 1
C455 C 0.8095(15) 0.4960(8) 0.5750(11) 0.048(5) Uani 0.25 1 d . U P A 2
H45J H 0.844743 0.528444 0.555258 0.072 Uiso 0.25 1 calc R U P A 2
H45K H 0.738764 0.506401 0.592913 0.072 Uiso 0.25 1 calc R U P A 2
H45L H 0.790746 0.469694 0.524662 0.072 Uiso 0.25 1 calc R U P A 2
C456 C 0.9219(14) 0.5158(7) 0.7369(11) 0.050(4) Uani 0.25 1 d . U P A 2
H45P H 0.963345 0.545496 0.715181 0.076 Uiso 0.25 1 calc R U P A 2
H45Q H 0.966954 0.503022 0.796387 0.076 Uiso 0.25 1 calc R U P A 2
H45R H 0.846735 0.529014 0.743095 0.076 Uiso 0.25 1 calc R U P A 2
C457 C 1.0044(19) 0.4545(11) 0.6375(14) 0.060(7) Uani 0.25 1 d . U P A 2
H45M H 0.987583 0.426053 0.590564 0.090 Uiso 0.25 1 calc R U P A 2
H45N H 1.063904 0.441524 0.689787 0.090 Uiso 0.25 1 calc R U P A 2
H45O H 1.032055 0.487309 0.612196 0.090 Uiso 0.25 1 calc R U P A 2
C46 C 0.7921(3) 0.42095(15) 0.7701(2) 0.0311(9) Uani 1 1 d . . . . .
H46 H 0.810192 0.451457 0.809813 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.845(3) . ?
Si1 C31 1.850(3) . ?
Si1 C41 1.864(3) . ?
Si1 Cl1 2.0660(13) . ?
C1 C2 1.553(4) . ?
C1 B1 1.570(5) . ?
C1 C3 1.571(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(5) . ?
C3 C5 1.532(5) . ?
C3 C6 1.538(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B1 C11 1.566(5) . ?
B1 C21 1.584(5) . ?
C11 C16 1.395(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.385(5) . ?
C12 C22 1.490(4) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 C151 1.529(5) . ?
C151 C153 1.517(6) . ?
C151 C152 1.524(5) . ?
C151 C154 1.527(6) . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C21 C26 1.381(4) . ?
C21 C22 1.414(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(4) . ?
C25 C251 1.522(5) . ?
C251 C253 1.531(5) . ?
C251 C254 1.535(4) . ?
C251 C252 1.538(6) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C26 H26 0.9500 . ?
C31 C36 1.397(4) . ?
C31 C32 1.408(4) . ?
C32 C33 1.384(5) . ?
C32 C42 1.492(5) . ?
C33 C34 1.396(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 C351 1.527(5) . ?
C351 C352 1.525(5) . ?
C351 C354 1.537(4) . ?
C351 C353 1.540(5) . ?
C352 H35G 0.9800 . ?
C352 H35H 0.9800 . ?
C352 H35I 0.9800 . ?
C353 H35A 0.9800 . ?
C353 H35B 0.9800 . ?
C353 H35C 0.9800 . ?
C354 H35D 0.9800 . ?
C354 H35E 0.9800 . ?
C354 H35F 0.9800 . ?
C36 H36 0.9500 . ?
C41 C46 1.396(4) . ?
C41 C42 1.402(5) . ?
C42 C43 1.388(4) . ?
C43 C44 1.395(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 C451 1.536(5) . ?
C451 C457 1.40(2) . ?
C451 C452 1.474(7) . ?
C451 C453 1.561(6) . ?
C451 C454 1.561(7) . ?
C451 C456 1.585(17) . ?
C451 C455 1.707(17) . ?
C452 H45G 0.9800 . ?
C452 H45H 0.9800 . ?
C452 H45I 0.9800 . ?
C453 H45D 0.9800 . ?
C453 H45E 0.9800 . ?
C453 H45F 0.9800 . ?
C454 H45A 0.9800 . ?
C454 H45B 0.9800 . ?
C454 H45C 0.9800 . ?
C455 H45J 0.9800 . ?
C455 H45K 0.9800 . ?
C455 H45L 0.9800 . ?
C456 H45P 0.9800 . ?
C456 H45Q 0.9800 . ?
C456 H45R 0.9800 . ?
C457 H45M 0.9800 . ?
C457 H45N 0.9800 . ?
C457 H45O 0.9800 . ?
C46 H46 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
C2 Si1 C31 116.83(15) . . ?
C2 Si1 C41 112.70(15) . . ?
C31 Si1 C41 92.49(15) . . ?
C2 Si1 Cl1 108.03(11) . . ?
C31 Si1 Cl1 111.14(11) . . ?
C41 Si1 Cl1 115.29(10) . . ?
C2 C1 B1 111.9(3) . . ?
C2 C1 C3 113.7(3) . . ?
B1 C1 C3 112.7(3) . . ?
C2 C1 H1 105.9 . . ?
B1 C1 H1 105.9 . . ?
C3 C1 H1 105.9 . . ?
C1 C2 Si1 110.9(2) . . ?
C1 C2 H2A 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C5 109.4(3) . . ?
C4 C3 C6 107.6(3) . . ?
C5 C3 C6 108.3(3) . . ?
C4 C3 C1 109.0(3) . . ?
C5 C3 C1 112.8(3) . . ?
C6 C3 C1 109.5(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 B1 C1 127.2(3) . . ?
C11 B1 C21 102.8(3) . . ?
C1 B1 C21 129.8(3) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 B1 131.9(3) . . ?
C12 C11 B1 108.8(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 C22 129.5(3) . . ?
C11 C12 C22 110.2(3) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C151 122.9(3) . . ?
C14 C15 C151 120.1(3) . . ?
C153 C151 C152 109.3(4) . . ?
C153 C151 C154 107.6(4) . . ?
C152 C151 C154 107.7(4) . . ?
C153 C151 C15 109.5(3) . . ?
C152 C151 C15 110.4(3) . . ?
C154 C151 C15 112.2(3) . . ?
C151 C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C151 C153 H15G 109.5 . . ?
C151 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C151 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C151 C154 H15A 109.5 . . ?
C151 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
C151 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C15 C16 C11 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 B1 133.1(3) . . ?
C22 C21 B1 108.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C12 129.9(3) . . ?
C21 C22 C12 110.2(3) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 122.3(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 C251 123.7(3) . . ?
C26 C25 C251 119.3(3) . . ?
C25 C251 C253 108.5(3) . . ?
C25 C251 C254 112.4(3) . . ?
C253 C251 C254 108.5(3) . . ?
C25 C251 C252 110.3(3) . . ?
C253 C251 C252 109.6(4) . . ?
C254 C251 C252 107.5(3) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C21 C26 C25 122.3(3) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C36 C31 C32 119.5(3) . . ?
C36 C31 Si1 131.7(3) . . ?
C32 C31 Si1 108.7(2) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C42 126.0(3) . . ?
C31 C32 C42 115.2(3) . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 116.4(3) . . ?
C36 C35 C351 123.4(3) . . ?
C34 C35 C351 120.1(3) . . ?
C352 C351 C35 112.1(3) . . ?
C352 C351 C354 108.1(3) . . ?
C35 C351 C354 109.9(3) . . ?
C352 C351 C353 108.7(3) . . ?
C35 C351 C353 108.7(3) . . ?
C354 C351 C353 109.3(3) . . ?
C351 C352 H35G 109.5 . . ?
C351 C352 H35H 109.5 . . ?
H35G C352 H35H 109.5 . . ?
C351 C352 H35I 109.5 . . ?
H35G C352 H35I 109.5 . . ?
H35H C352 H35I 109.5 . . ?
C351 C353 H35A 109.5 . . ?
C351 C353 H35B 109.5 . . ?
H35A C353 H35B 109.5 . . ?
C351 C353 H35C 109.5 . . ?
H35A C353 H35C 109.5 . . ?
H35B C353 H35C 109.5 . . ?
C351 C354 H35D 109.5 . . ?
C351 C354 H35E 109.5 . . ?
H35D C354 H35E 109.5 . . ?
C351 C354 H35F 109.5 . . ?
H35D C354 H35F 109.5 . . ?
H35E C354 H35F 109.5 . . ?
C35 C36 C31 122.8(3) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 Si1 131.2(3) . . ?
C42 C41 Si1 108.6(2) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 C32 126.1(3) . . ?
C41 C42 C32 115.0(3) . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 116.8(3) . . ?
C44 C45 C451 121.9(3) . . ?
C46 C45 C451 121.3(3) . . ?
C457 C451 C45 116.9(11) . . ?
C452 C451 C45 109.6(4) . . ?
C452 C451 C453 110.6(5) . . ?
C45 C451 C453 109.5(3) . . ?
C452 C451 C454 110.3(4) . . ?
C45 C451 C454 111.7(4) . . ?
C453 C451 C454 105.0(4) . . ?
C457 C451 C456 112.5(11) . . ?
C45 C451 C456 113.5(6) . . ?
C457 C451 C455 107.1(11) . . ?
C45 C451 C455 104.2(7) . . ?
C456 C451 C455 100.7(9) . . ?
C451 C452 H45G 109.5 . . ?
C451 C452 H45H 109.5 . . ?
H45G C452 H45H 109.5 . . ?
C451 C452 H45I 109.5 . . ?
H45G C452 H45I 109.5 . . ?
H45H C452 H45I 109.5 . . ?
C451 C453 H45D 109.5 . . ?
C451 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C451 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C451 C454 H45A 109.5 . . ?
C451 C454 H45B 109.5 . . ?
H45A C454 H45B 109.5 . . ?
C451 C454 H45C 109.5 . . ?
H45A C454 H45C 109.5 . . ?
H45B C454 H45C 109.5 . . ?
C451 C455 H45J 109.5 . . ?
C451 C455 H45K 109.5 . . ?
H45J C455 H45K 109.5 . . ?
C451 C455 H45L 109.5 . . ?
H45J C455 H45L 109.5 . . ?
H45K C455 H45L 109.5 . . ?
C451 C456 H45P 109.5 . . ?
C451 C456 H45Q 109.5 . . ?
H45P C456 H45Q 109.5 . . ?
C451 C456 H45R 109.5 . . ?
H45P C456 H45R 109.5 . . ?
H45Q C456 H45R 109.5 . . ?
C451 C457 H45M 109.5 . . ?
C451 C457 H45N 109.5 . . ?
H45M C457 H45N 109.5 . . ?
C451 C457 H45O 109.5 . . ?
H45M C457 H45O 109.5 . . ?
H45N C457 H45O 109.5 . . ?
C45 C46 C41 122.3(3) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?

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
B1 C1 C2 Si1 73.1(3) . . . . ?
C3 C1 C2 Si1 -157.8(2) . . . . ?
C31 Si1 C2 C1 -52.5(3) . . . . ?
C41 Si1 C2 C1 52.8(3) . . . . ?
Cl1 Si1 C2 C1 -178.62(19) . . . . ?
C2 C1 C3 C4 -177.8(3) . . . . ?
B1 C1 C3 C4 -49.0(4) . . . . ?
C2 C1 C3 C5 -56.0(4) . . . . ?
B1 C1 C3 C5 72.7(4) . . . . ?
C2 C1 C3 C6 64.7(4) . . . . ?
B1 C1 C3 C6 -166.5(3) . . . . ?
C2 C1 B1 C11 -133.1(3) . . . . ?
C3 C1 B1 C11 97.2(4) . . . . ?
C2 C1 B1 C21 52.8(5) . . . . ?
C3 C1 B1 C21 -76.8(5) . . . . ?
C1 B1 C11 C16 7.6(6) . . . . ?
C21 B1 C11 C16 -177.1(4) . . . . ?
C1 B1 C11 C12 -172.2(3) . . . . ?
C21 B1 C11 C12 3.1(4) . . . . ?
C16 C11 C12 C13 -0.4(5) . . . . ?
B1 C11 C12 C13 179.4(3) . . . . ?
C16 C11 C12 C22 179.1(3) . . . . ?
B1 C11 C12 C22 -1.1(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C22 C12 C13 C14 -179.2(3) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C13 C14 C15 C151 178.6(3) . . . . ?
C16 C15 C151 C153 117.0(4) . . . . ?
C14 C15 C151 C153 -61.8(5) . . . . ?
C16 C15 C151 C152 -122.6(4) . . . . ?
C14 C15 C151 C152 58.6(5) . . . . ?
C16 C15 C151 C154 -2.4(5) . . . . ?
C14 C15 C151 C154 178.8(4) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C151 C15 C16 C11 -178.8(3) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
B1 C11 C16 C15 -179.4(3) . . . . ?
C11 B1 C21 C26 -180.0(4) . . . . ?
C1 B1 C21 C26 -4.8(6) . . . . ?
C11 B1 C21 C22 -4.2(4) . . . . ?
C1 B1 C21 C22 171.0(4) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
B1 C21 C22 C23 -174.5(3) . . . . ?
C26 C21 C22 C12 -179.8(3) . . . . ?
B1 C21 C22 C12 3.7(4) . . . . ?
C13 C12 C22 C23 -4.2(6) . . . . ?
C11 C12 C22 C23 176.3(4) . . . . ?
C13 C12 C22 C21 177.7(4) . . . . ?
C11 C12 C22 C21 -1.7(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C12 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C23 C24 C25 C251 -178.0(3) . . . . ?
C24 C25 C251 C253 108.4(4) . . . . ?
C26 C25 C251 C253 -70.9(4) . . . . ?
C24 C25 C251 C254 -11.6(5) . . . . ?
C26 C25 C251 C254 169.0(4) . . . . ?
C24 C25 C251 C252 -131.6(4) . . . . ?
C26 C25 C251 C252 49.1(4) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
B1 C21 C26 C25 173.4(4) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C251 C25 C26 C21 179.8(3) . . . . ?
C2 Si1 C31 C36 -61.6(4) . . . . ?
C41 Si1 C31 C36 -178.6(3) . . . . ?
Cl1 Si1 C31 C36 63.0(3) . . . . ?
C2 Si1 C31 C32 116.0(2) . . . . ?
C41 Si1 C31 C32 -1.0(2) . . . . ?
Cl1 Si1 C31 C32 -119.4(2) . . . . ?
C36 C31 C32 C33 0.7(5) . . . . ?
Si1 C31 C32 C33 -177.2(3) . . . . ?
C36 C31 C32 C42 178.5(3) . . . . ?
Si1 C31 C32 C42 0.6(4) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C42 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C33 C34 C35 C351 -177.6(3) . . . . ?
C36 C35 C351 C352 5.0(5) . . . . ?
C34 C35 C351 C352 -176.9(3) . . . . ?
C36 C35 C351 C354 125.2(4) . . . . ?
C34 C35 C351 C354 -56.7(4) . . . . ?
C36 C35 C351 C353 -115.2(4) . . . . ?
C34 C35 C351 C353 62.9(4) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C351 C35 C36 C31 177.4(3) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
Si1 C31 C36 C35 177.5(3) . . . . ?
C2 Si1 C41 C46 51.2(3) . . . . ?
C31 Si1 C41 C46 171.8(3) . . . . ?
Cl1 Si1 C41 C46 -73.4(3) . . . . ?
C2 Si1 C41 C42 -119.3(2) . . . . ?
C31 Si1 C41 C42 1.2(2) . . . . ?
Cl1 Si1 C41 C42 116.0(2) . . . . ?
C46 C41 C42 C43 3.8(5) . . . . ?
Si1 C41 C42 C43 175.6(3) . . . . ?
C46 C41 C42 C32 -172.9(3) . . . . ?
Si1 C41 C42 C32 -1.1(3) . . . . ?
C33 C32 C42 C43 1.6(6) . . . . ?
C31 C32 C42 C43 -176.1(3) . . . . ?
C33 C32 C42 C41 178.0(3) . . . . ?
C31 C32 C42 C41 0.3(4) . . . . ?
C41 C42 C43 C44 -3.2(5) . . . . ?
C32 C42 C43 C44 173.1(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 3.1(5) . . . . ?
C43 C44 C45 C451 -173.3(3) . . . . ?
C44 C45 C451 C457 -47.0(10) . . . . ?
C46 C45 C451 C457 136.8(10) . . . . ?
C44 C45 C451 C452 105.6(5) . . . . ?
C46 C45 C451 C452 -70.7(5) . . . . ?
C44 C45 C451 C453 -132.9(4) . . . . ?
C46 C45 C451 C453 50.8(4) . . . . ?
C44 C45 C451 C454 -17.0(5) . . . . ?
C46 C45 C451 C454 166.8(4) . . . . ?
C44 C45 C451 C456 179.6(8) . . . . ?
C46 C45 C451 C456 3.3(8) . . . . ?
C44 C45 C451 C455 70.9(7) . . . . ?
C46 C45 C451 C455 -105.3(7) . . . . ?
C44 C45 C46 C41 -2.4(5) . . . . ?
C451 C45 C46 C41 174.0(3) . . . . ?
C42 C41 C46 C45 -1.0(5) . . . . ?
Si1 C41 C46 C45 -170.7(3) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.047

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3030
_database_code_depnum_ccdc_archive 'CCDC 2247217'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 B Cl O Si, 1.5(C4 H10 O)'
_chemical_formula_sum            'C52 H75 B Cl O2.50 Si'
_chemical_formula_weight         814.47

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      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                   14.8477(7)
_cell_length_b                   14.9915(7)
_cell_length_c                   22.6511(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.094(4)
_cell_angle_gamma                90
_cell_volume                     4963.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    39295
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      26.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30219
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         25.724
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9272
_reflns_number_gt                7369
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_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)+(0.0694P)²+5.0918P] 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         9272
_refine_ls_number_parameters     576
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.174
_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
Si1 Si 0.60158(5) 0.65195(5) 0.59534(3) 0.03108(19) Uani 1 1 d . . . . .
Cl1 Cl 0.61542(6) 0.53570(5) 0.54788(4) 0.0504(2) Uani 1 1 d . . . . .
C1 C 0.56053(19) 0.70319(18) 0.70790(12) 0.0354(6) Uani 1 1 d . . . . .
H1A H 0.504723 0.733967 0.687423 0.042 Uiso 1 1 calc R U . . .
H1B H 0.612326 0.745437 0.710511 0.042 Uiso 1 1 calc R U . . .
B1 B 0.5473(2) 0.6758(2) 0.77430(14) 0.0348(7) Uani 1 1 d . . . . .
C2 C 0.57915(19) 0.62150(18) 0.67052(12) 0.0369(6) Uani 1 1 d . . . . .
H2A H 0.525655 0.581079 0.665963 0.044 Uiso 1 1 calc R U . . .
H2B H 0.632597 0.588634 0.692390 0.044 Uiso 1 1 calc R U . . .
C11 C 0.46989(18) 0.60275(18) 0.78195(12) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.50619(18) 0.54030(18) 0.82609(11) 0.0327(6) Uani 1 1 d . . . . .
C13 C 0.4513(2) 0.47297(19) 0.84318(12) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.475711 0.431340 0.873403 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3604(2) 0.4677(2) 0.81530(13) 0.0409(7) Uani 1 1 d . . . . .
H14 H 0.322587 0.422842 0.827717 0.049 Uiso 1 1 calc R U . . .
C15 C 0.32263(19) 0.52625(19) 0.76964(13) 0.0381(6) Uani 1 1 d . . . . .
C16 C 0.37921(19) 0.59346(19) 0.75378(13) 0.0382(6) Uani 1 1 d . . . . .
H16 H 0.355023 0.634035 0.722815 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2219(2) 0.5178(2) 0.73995(15) 0.0464(7) Uani 1 1 d . . . . .
C18 C 0.1967(3) 0.4216(3) 0.7236(2) 0.0842(14) Uani 1 1 d . . . . .
H18A H 0.236069 0.399043 0.696398 0.126 Uiso 1 1 calc R U . . .
H18B H 0.205299 0.385176 0.760042 0.126 Uiso 1 1 calc R U . . .
H18C H 0.132633 0.418598 0.703703 0.126 Uiso 1 1 calc R U . . .
C19 C 0.1620(3) 0.5536(4) 0.7817(2) 0.0926(16) Uani 1 1 d . . . . .
H19A H 0.178823 0.615588 0.791982 0.139 Uiso 1 1 calc R U . . .
H19B H 0.097822 0.550911 0.762019 0.139 Uiso 1 1 calc R U . . .
H19C H 0.170489 0.517488 0.818359 0.139 Uiso 1 1 calc R U . . .
C20 C 0.2005(3) 0.5717(4) 0.6816(2) 0.106(2) Uani 1 1 d . . . . .
H20A H 0.238419 0.550067 0.653294 0.159 Uiso 1 1 calc R U . . .
H20B H 0.135730 0.564629 0.664013 0.159 Uiso 1 1 calc R U . . .
H20C H 0.213670 0.634897 0.690255 0.159 Uiso 1 1 calc R U . . .
C21 C 0.63290(18) 0.63500(18) 0.82033(12) 0.0346(6) Uani 1 1 d . . . . .
C22 C 0.60387(18) 0.55877(18) 0.84891(11) 0.0330(6) Uani 1 1 d . . . . .
C23 C 0.6647(2) 0.5120(2) 0.89116(12) 0.0399(6) Uani 1 1 d . . . . .
H23 H 0.644680 0.461209 0.910329 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7551(2) 0.5400(2) 0.90532(13) 0.0442(7) Uani 1 1 d . . . . .
H24 H 0.796392 0.507443 0.934249 0.053 Uiso 1 1 calc R U . . .
C25 C 0.78701(19) 0.6143(2) 0.87835(13) 0.0428(7) Uani 1 1 d . . . . .
C26 C 0.72376(18) 0.6604(2) 0.83551(12) 0.0383(6) Uani 1 1 d . . . . .
H26 H 0.744182 0.710901 0.816243 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8859(2) 0.6480(3) 0.89420(16) 0.0593(10) Uani 1 1 d . . . . .
C28 C 0.8858(3) 0.7435(3) 0.9179(2) 0.0911(16) Uani 1 1 d . . . . .
H28A H 0.849001 0.781475 0.887691 0.137 Uiso 1 1 calc R U . . .
H28B H 0.859686 0.744151 0.954751 0.137 Uiso 1 1 calc R U . . .
H28C H 0.948701 0.766028 0.926481 0.137 Uiso 1 1 calc R U . . .
C29 C 0.9437(2) 0.5917(3) 0.94255(18) 0.0731(12) Uani 1 1 d . . . . .
H29A H 0.945068 0.529940 0.928628 0.110 Uiso 1 1 calc R U . . .
H29B H 1.006149 0.615469 0.950925 0.110 Uiso 1 1 calc R U . . .
H29C H 0.917134 0.593592 0.979195 0.110 Uiso 1 1 calc R U . . .
C30 C 0.9293(3) 0.6438(5) 0.8372(2) 0.106(2) Uani 1 1 d . . . . .
H30A H 0.892998 0.679679 0.805539 0.159 Uiso 1 1 calc R U . . .
H30B H 0.991836 0.667256 0.846143 0.159 Uiso 1 1 calc R U . . .
H30C H 0.930757 0.581727 0.823844 0.159 Uiso 1 1 calc R U . . .
C31 C 0.51827(17) 0.72870(17) 0.55018(11) 0.0306(5) Uani 1 1 d . . . . .
C32 C 0.56598(17) 0.80431(17) 0.53467(11) 0.0298(5) Uani 1 1 d . . . . .
C33 C 0.51837(18) 0.87101(18) 0.49955(12) 0.0335(6) Uani 1 1 d . . . . .
H33 H 0.549970 0.921758 0.488517 0.040 Uiso 1 1 calc R U . . .
C34 C 0.42477(18) 0.86328(19) 0.48071(12) 0.0357(6) Uani 1 1 d . . . . .
H34 H 0.393213 0.909195 0.456576 0.043 Uiso 1 1 calc R U . . .
C35 C 0.37534(18) 0.79026(19) 0.49602(12) 0.0353(6) Uani 1 1 d . . . . .
C36 C 0.42439(18) 0.72329(18) 0.53088(12) 0.0346(6) Uani 1 1 d . . . . .
H36 H 0.392453 0.672601 0.541658 0.042 Uiso 1 1 calc R U . . .
C37 C 0.27151(19) 0.7812(2) 0.47483(14) 0.0443(7) Uani 1 1 d . . . . .
C38 C 0.2254(3) 0.7697(3) 0.5302(2) 0.0618(13) Uani 0.852(6) 1 d . . P A 1
H38A H 0.238068 0.822105 0.556196 0.093 Uiso 0.852(6) 1 calc R U P A 1
H38B H 0.159170 0.763449 0.517265 0.093 Uiso 0.852(6) 1 calc R U P A 1
H38C H 0.249592 0.716236 0.552352 0.093 Uiso 0.852(6) 1 calc R U P A 1
C39 C 0.2531(3) 0.7013(4) 0.4339(2) 0.0692(16) Uani 0.852(6) 1 d . . P A 1
H39A H 0.279698 0.647930 0.455055 0.104 Uiso 0.852(6) 1 calc R U P A 1
H39B H 0.186917 0.693242 0.421876 0.104 Uiso 0.852(6) 1 calc R U P A 1
H39C H 0.280713 0.710960 0.398154 0.104 Uiso 0.852(6) 1 calc R U P A 1
C40 C 0.2305(3) 0.8662(3) 0.4428(3) 0.0643(14) Uani 0.852(6) 1 d . . P A 1
H40A H 0.243144 0.917210 0.470043 0.097 Uiso 0.852(6) 1 calc R U P A 1
H40B H 0.258030 0.876596 0.407125 0.097 Uiso 0.852(6) 1 calc R U P A 1
H40C H 0.164234 0.858879 0.430847 0.097 Uiso 0.852(6) 1 calc R U P A 1
C38' C 0.2217(19) 0.854(2) 0.4909(17) 0.077(9) Uani 0.148(6) 1 d . U P A 2
H38D H 0.156365 0.844463 0.476234 0.115 Uiso 0.148(6) 1 calc R U P A 2
H38E H 0.232547 0.860013 0.534671 0.115 Uiso 0.148(6) 1 calc R U P A 2
H38F H 0.241522 0.908637 0.473074 0.115 Uiso 0.148(6) 1 calc R U P A 2
C39' C 0.2301(16) 0.6867(19) 0.4997(13) 0.066(8) Uani 0.148(6) 1 d . U P A 2
H39D H 0.264722 0.635631 0.488502 0.099 Uiso 0.148(6) 1 calc R U P A 2
H39E H 0.235920 0.689223 0.543400 0.099 Uiso 0.148(6) 1 calc R U P A 2
H39F H 0.165469 0.680171 0.481561 0.099 Uiso 0.148(6) 1 calc R U P A 2
C40' C 0.2562(15) 0.7585(19) 0.4021(10) 0.055(6) Uani 0.148(6) 1 d . U P A 2
H40D H 0.293641 0.706844 0.395381 0.082 Uiso 0.148(6) 1 calc R U P A 2
H40E H 0.191562 0.744991 0.387456 0.082 Uiso 0.148(6) 1 calc R U P A 2
H40F H 0.274392 0.810141 0.380389 0.082 Uiso 0.148(6) 1 calc R U P A 2
C41 C 0.69881(18) 0.72865(17) 0.59200(12) 0.0317(6) Uani 1 1 d . . . . .
C42 C 0.66561(17) 0.80482(17) 0.55865(11) 0.0311(5) Uani 1 1 d . . . . .
C43 C 0.72611(19) 0.87323(19) 0.55163(13) 0.0381(6) Uani 1 1 d . . . . .
H43 H 0.704718 0.924805 0.529095 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8176(2) 0.8662(2) 0.57751(14) 0.0432(7) Uani 1 1 d . . . . .
H44 H 0.857601 0.914272 0.573058 0.052 Uiso 1 1 calc R U . . .
C45 C 0.85328(19) 0.7911(2) 0.60986(13) 0.0391(6) Uani 1 1 d . . . . .
C46 C 0.79159(18) 0.72295(19) 0.61672(12) 0.0370(6) Uani 1 1 d . . . . .
H46 H 0.813520 0.671200 0.638882 0.044 Uiso 1 1 calc R U . . .
C47 C 0.95520(19) 0.7824(2) 0.63616(14) 0.0456(7) Uani 1 1 d D . . . .
C48 C 0.9688(3) 0.7502(4) 0.70050(18) 0.0584(13) Uani 0.826(7) 1 d D . P B 1
H48A H 0.941544 0.793166 0.724835 0.088 Uiso 0.826(7) 1 calc R U P B 1
H48B H 0.939177 0.692005 0.702057 0.088 Uiso 0.826(7) 1 calc R U P B 1
H48C H 1.034334 0.744563 0.716233 0.088 Uiso 0.826(7) 1 calc R U P B 1
C49 C 0.9972(3) 0.7162(4) 0.5973(2) 0.0696(16) Uani 0.826(7) 1 d D . P B 1
H49A H 0.987904 0.737934 0.555818 0.104 Uiso 0.826(7) 1 calc R U P B 1
H49B H 1.062882 0.710488 0.612602 0.104 Uiso 0.826(7) 1 calc R U P B 1
H49C H 0.967726 0.657929 0.598425 0.104 Uiso 0.826(7) 1 calc R U P B 1
C50 C 1.0064(3) 0.8720(3) 0.6345(3) 0.0774(19) Uani 0.826(7) 1 d D . P B 1
H50A H 0.998264 0.893766 0.593149 0.116 Uiso 0.826(7) 1 calc R U P B 1
H50B H 0.981608 0.915854 0.659517 0.116 Uiso 0.826(7) 1 calc R U P B 1
H50C H 1.071666 0.863158 0.649928 0.116 Uiso 0.826(7) 1 calc R U P B 1
C48' C 0.9803(13) 0.8538(13) 0.6824(9) 0.064(7) Uani 0.174(7) 1 d D U P B 2
H48D H 0.940539 0.849476 0.712599 0.097 Uiso 0.174(7) 1 calc R U P B 2
H48E H 1.044191 0.846275 0.701865 0.097 Uiso 0.174(7) 1 calc R U P B 2
H48F H 0.972519 0.912495 0.663112 0.097 Uiso 0.174(7) 1 calc R U P B 2
C49' C 0.9747(13) 0.6893(11) 0.6686(10) 0.065(7) Uani 0.174(7) 1 d D U P B 2
H49D H 0.958923 0.641107 0.639381 0.098 Uiso 0.174(7) 1 calc R U P B 2
H49E H 1.039714 0.685165 0.686384 0.098 Uiso 0.174(7) 1 calc R U P B 2
H49F H 0.937671 0.683762 0.700237 0.098 Uiso 0.174(7) 1 calc R U P B 2
C50' C 1.0136(12) 0.7843(15) 0.5875(7) 0.052(5) Uani 0.174(7) 1 d D U P B 2
H50D H 0.994326 0.736347 0.558647 0.078 Uiso 0.174(7) 1 calc R U P B 2
H50E H 1.006322 0.841947 0.566881 0.078 Uiso 0.174(7) 1 calc R U P B 2
H50F H 1.077994 0.775727 0.605634 0.078 Uiso 0.174(7) 1 calc R U P B 2
O51 O 0.51451(13) 0.76816(13) 0.80426(8) 0.0385(5) Uani 1 1 d . . . . .
C52 C 0.4849(3) 0.7605(2) 0.86288(15) 0.0556(9) Uani 1 1 d . . . . .
H52A H 0.419186 0.745120 0.857795 0.067 Uiso 1 1 calc R U . . .
H52B H 0.520830 0.714397 0.888006 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5022(4) 0.8494(3) 0.8899(2) 0.0910(16) Uani 1 1 d . . . . .
H53A H 0.447136 0.887414 0.879955 0.109 Uiso 1 1 calc R U . . .
H53B H 0.518808 0.844657 0.934057 0.109 Uiso 1 1 calc R U . . .
C54 C 0.5762(4) 0.8862(3) 0.8653(2) 0.0882(15) Uani 1 1 d . . . . .
H54A H 0.635392 0.869814 0.890318 0.106 Uiso 1 1 calc R U . . .
H54B H 0.571504 0.952027 0.863559 0.106 Uiso 1 1 calc R U . . .
C55 C 0.5696(2) 0.8485(2) 0.80373(15) 0.0513(8) Uani 1 1 d . . . . .
H55A H 0.539572 0.891287 0.773190 0.062 Uiso 1 1 calc R U . . .
H55B H 0.631041 0.833897 0.795149 0.062 Uiso 1 1 calc R U . . .
C61 C 0.0826(4) 0.9494(5) 0.8235(3) 0.1121(19) Uani 1 1 d . . . . .
H61A H 0.066120 0.997892 0.848595 0.168 Uiso 1 1 calc R U . . .
H61B H 0.036472 0.944731 0.786986 0.168 Uiso 1 1 calc R U . . .
H61C H 0.085385 0.893084 0.845772 0.168 Uiso 1 1 calc R U . . .
C62 C 0.1717(3) 0.9678(3) 0.8075(2) 0.0857(13) Uani 1 1 d . . . . .
H62A H 0.169444 1.024926 0.785318 0.103 Uiso 1 1 calc R U . . .
H62B H 0.218482 0.973147 0.844255 0.103 Uiso 1 1 calc R U . . .
O63 O 0.19524(19) 0.89785(19) 0.77139(13) 0.0737(8) Uani 1 1 d . . . . .
C64 C 0.2760(3) 0.9133(3) 0.7493(2) 0.0793(12) Uani 1 1 d . . . . .
H64A H 0.326729 0.923936 0.783238 0.095 Uiso 1 1 calc R U . . .
H64B H 0.268830 0.967396 0.723850 0.095 Uiso 1 1 calc R U . . .
C65 C 0.2986(4) 0.8363(3) 0.7138(3) 0.0928(15) Uani 1 1 d . . . . .
H65A H 0.355374 0.848513 0.698755 0.139 Uiso 1 1 calc R U . . .
H65B H 0.306613 0.782908 0.739154 0.139 Uiso 1 1 calc R U . . .
H65C H 0.248789 0.826311 0.679843 0.139 Uiso 1 1 calc R U . . .
O71 O 1.000000 1.000000 1.000000 0.294(13) Uani 1 2 d DS . P . .
C72 C 0.9098(6) 1.0031(12) 0.9906(7) 0.265(11) Uani 1 1 d D . . . .
H72A H 0.899725 1.046358 0.957112 0.318 Uiso 1 1 calc R U . . .
H72B H 0.901281 1.038881 1.025968 0.318 Uiso 1 1 calc R U . . .
C73 C 0.8240(10) 0.9592(11) 0.9795(8) 0.328(13) Uani 1 1 d D . . . .
H73A H 0.774809 1.003449 0.976417 0.493 Uiso 1 1 calc R U . . .
H73B H 0.818078 0.925688 0.941851 0.493 Uiso 1 1 calc R U . . .
H73C H 0.819674 0.918018 1.012496 0.493 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.849(3) . ?
Si1 C41 1.857(3) . ?
Si1 C31 1.859(3) . ?
Si1 Cl1 2.0766(10) . ?
C1 C2 1.541(4) . ?
C1 B1 1.604(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 C21 1.616(4) . ?
B1 C11 1.619(4) . ?
B1 O51 1.652(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.392(4) . ?
C11 C12 1.406(4) . ?
C12 C13 1.394(4) . ?
C12 C22 1.478(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C17 1.534(4) . ?
C16 H16 0.9500 . ?
C17 C19 1.506(5) . ?
C17 C18 1.519(5) . ?
C17 C20 1.534(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.386(4) . ?
C21 C22 1.417(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(4) . ?
C25 C27 1.534(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.523(5) . ?
C27 C28 1.529(6) . ?
C27 C30 1.542(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.388(4) . ?
C31 C32 1.413(4) . ?
C32 C33 1.391(4) . ?
C32 C42 1.484(4) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(4) . ?
C35 C37 1.538(4) . ?
C36 H36 0.9500 . ?
C37 C38' 1.40(3) . ?
C37 C39 1.510(5) . ?
C37 C40 1.537(5) . ?
C37 C38 1.540(5) . ?
C37 C40' 1.66(2) . ?
C37 C39' 1.68(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.396(4) . ?
C41 C42 1.410(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(4) . ?
C45 C47 1.532(4) . ?
C46 H46 0.9500 . ?
C47 C48' 1.500(12) . ?
C47 C48 1.515(5) . ?
C47 C50' 1.517(12) . ?
C47 C49 1.530(5) . ?
C47 C50 1.547(5) . ?
C47 C49' 1.581(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
O51 C55 1.458(3) . ?
O51 C52 1.474(3) . ?
C52 C53 1.470(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.426(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.491(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C61 C62 1.458(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O63 1.411(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O63 C64 1.397(5) . ?
C64 C65 1.480(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O71 C72 1.320(9) 3_777 ?
O71 C72 1.320(9) . ?
C72 C73 1.416(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
C2 Si1 C41 117.19(13) . . ?
C2 Si1 C31 116.73(12) . . ?
C41 Si1 C31 92.37(12) . . ?
C2 Si1 Cl1 108.65(10) . . ?
C41 Si1 Cl1 110.51(9) . . ?
C31 Si1 Cl1 110.56(9) . . ?
C2 C1 B1 112.0(2) . . ?
C2 C1 H1A 109.2 . . ?
B1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
B1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 B1 C21 119.4(2) . . ?
C1 B1 C11 118.6(2) . . ?
C21 B1 C11 99.6(2) . . ?
C1 B1 O51 105.3(2) . . ?
C21 B1 O51 107.9(2) . . ?
C11 B1 O51 104.9(2) . . ?
C1 C2 Si1 112.86(18) . . ?
C1 C2 H2A 109.0 . . ?
Si1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
Si1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 B1 131.8(2) . . ?
C12 C11 B1 109.6(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 C22 128.6(2) . . ?
C11 C12 C22 110.7(2) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 122.2(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 C17 120.4(3) . . ?
C16 C15 C17 122.0(3) . . ?
C11 C16 C15 122.0(3) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C19 C17 C18 110.2(3) . . ?
C19 C17 C15 109.4(3) . . ?
C18 C17 C15 111.4(3) . . ?
C19 C17 C20 107.3(4) . . ?
C18 C17 C20 106.6(4) . . ?
C15 C17 C20 111.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 B1 132.6(3) . . ?
C22 C21 B1 109.4(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 C12 128.9(3) . . ?
C21 C22 C12 110.5(2) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 122.0(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.2(3) . . ?
C24 C25 C27 123.1(3) . . ?
C26 C25 C27 119.7(3) . . ?
C21 C26 C25 122.6(3) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C29 C27 C28 107.5(3) . . ?
C29 C27 C25 112.4(3) . . ?
C28 C27 C25 109.4(3) . . ?
C29 C27 C30 108.2(3) . . ?
C28 C27 C30 111.0(4) . . ?
C25 C27 C30 108.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.2(2) . . ?
C36 C31 Si1 132.2(2) . . ?
C32 C31 Si1 108.61(18) . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 C42 125.4(2) . . ?
C31 C32 C42 115.1(2) . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 122.2(2) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.3(2) . . ?
C34 C35 C37 122.2(2) . . ?
C36 C35 C37 120.5(3) . . ?
C31 C36 C35 122.0(3) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C39 C37 C40 110.7(3) . . ?
C38' C37 C35 113.3(12) . . ?
C39 C37 C35 109.0(3) . . ?
C40 C37 C35 111.5(3) . . ?
C39 C37 C38 110.6(3) . . ?
C40 C37 C38 106.3(3) . . ?
C35 C37 C38 108.7(3) . . ?
C38' C37 C40' 115.6(17) . . ?
C35 C37 C40' 106.5(8) . . ?
C38' C37 C39' 109.2(17) . . ?
C35 C37 C39' 112.0(8) . . ?
C40' C37 C39' 99.5(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 119.5(2) . . ?
C46 C41 Si1 131.7(2) . . ?
C42 C41 Si1 108.78(19) . . ?
C43 C42 C41 119.1(2) . . ?
C43 C42 C32 125.8(2) . . ?
C41 C42 C32 115.1(2) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 116.9(3) . . ?
C44 C45 C47 122.1(3) . . ?
C46 C45 C47 121.1(3) . . ?
C41 C46 C45 122.0(3) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C48' C47 C50' 113.0(11) . . ?
C48 C47 C49 110.4(3) . . ?
C48' C47 C45 108.6(8) . . ?
C48 C47 C45 110.9(3) . . ?
C50' C47 C45 111.6(8) . . ?
C49 C47 C45 107.8(3) . . ?
C48 C47 C50 108.5(3) . . ?
C49 C47 C50 107.3(4) . . ?
C45 C47 C50 111.9(3) . . ?
C48' C47 C49' 107.6(11) . . ?
C50' C47 C49' 105.8(10) . . ?
C45 C47 C49' 110.1(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C55 O51 C52 109.1(2) . . ?
C55 O51 B1 118.9(2) . . ?
C52 O51 B1 117.4(2) . . ?
C53 C52 O51 104.3(3) . . ?
C53 C52 H52A 110.9 . . ?
O51 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
O51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 106.1(4) . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C53 C54 C55 106.9(3) . . ?
C53 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O51 C55 C54 104.5(3) . . ?
O51 C55 H55A 110.9 . . ?
C54 C55 H55A 110.9 . . ?
O51 C55 H55B 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O63 C62 C61 109.3(4) . . ?
O63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
O63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C64 O63 C62 113.5(3) . . ?
O63 C64 C65 110.9(4) . . ?
O63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
O63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C72 O71 C72 180.0 3_777 . ?
O71 C72 C73 150.2(18) . . ?
O71 C72 H72A 99.1 . . ?
C73 C72 H72A 99.1 . . ?
O71 C72 H72B 99.1 . . ?
C73 C72 H72B 99.1 . . ?
H72A C72 H72B 104.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 B1 C21 66.1(3) . . . . ?
C2 C1 B1 C11 -55.6(3) . . . . ?
C2 C1 B1 O51 -172.5(2) . . . . ?
B1 C1 C2 Si1 -176.51(19) . . . . ?
C41 Si1 C2 C1 58.2(2) . . . . ?
C31 Si1 C2 C1 -49.9(2) . . . . ?
Cl1 Si1 C2 C1 -175.68(17) . . . . ?
C1 B1 C11 C16 -45.8(4) . . . . ?
C21 B1 C11 C16 -177.0(3) . . . . ?
O51 B1 C11 C16 71.4(4) . . . . ?
C1 B1 C11 C12 134.7(3) . . . . ?
C21 B1 C11 C12 3.4(3) . . . . ?
O51 B1 C11 C12 -108.1(2) . . . . ?
C16 C11 C12 C13 -2.9(4) . . . . ?
B1 C11 C12 C13 176.7(2) . . . . ?
C16 C11 C12 C22 177.6(2) . . . . ?
B1 C11 C12 C22 -2.8(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C22 C12 C13 C14 -179.7(3) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C13 C14 C15 C17 179.8(3) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
B1 C11 C16 C15 -177.0(3) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C17 C15 C16 C11 178.1(3) . . . . ?
C14 C15 C17 C19 75.3(4) . . . . ?
C16 C15 C17 C19 -102.7(4) . . . . ?
C14 C15 C17 C18 -46.7(4) . . . . ?
C16 C15 C17 C18 135.3(3) . . . . ?
C14 C15 C17 C20 -165.9(4) . . . . ?
C16 C15 C17 C20 16.1(5) . . . . ?
C1 B1 C21 C26 46.3(4) . . . . ?
C11 B1 C21 C26 177.1(3) . . . . ?
O51 B1 C21 C26 -73.8(4) . . . . ?
C1 B1 C21 C22 -133.8(3) . . . . ?
C11 B1 C21 C22 -3.0(3) . . . . ?
O51 B1 C21 C22 106.2(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
B1 C21 C22 C23 -179.3(2) . . . . ?
C26 C21 C22 C12 -178.4(2) . . . . ?
B1 C21 C22 C12 1.6(3) . . . . ?
C13 C12 C22 C23 2.3(5) . . . . ?
C11 C12 C22 C23 -178.2(3) . . . . ?
C13 C12 C22 C21 -178.7(3) . . . . ?
C11 C12 C22 C21 0.8(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C12 C22 C23 C24 178.5(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C23 C24 C25 C27 178.5(3) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
B1 C21 C26 C25 179.1(3) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C27 C25 C26 C21 -178.2(3) . . . . ?
C24 C25 C27 C29 -0.4(5) . . . . ?
C26 C25 C27 C29 178.3(3) . . . . ?
C24 C25 C27 C28 -119.8(4) . . . . ?
C26 C25 C27 C28 59.0(4) . . . . ?
C24 C25 C27 C30 119.1(4) . . . . ?
C26 C25 C27 C30 -62.1(5) . . . . ?
C2 Si1 C31 C36 -57.1(3) . . . . ?
C41 Si1 C31 C36 -179.3(3) . . . . ?
Cl1 Si1 C31 C36 67.7(3) . . . . ?
C2 Si1 C31 C32 123.13(19) . . . . ?
C41 Si1 C31 C32 0.92(19) . . . . ?
Cl1 Si1 C31 C32 -112.04(17) . . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
Si1 C31 C32 C33 178.68(19) . . . . ?
C36 C31 C32 C42 178.6(2) . . . . ?
Si1 C31 C32 C42 -1.6(3) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C42 C32 C33 C34 -178.9(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C33 C34 C35 C37 -179.6(3) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
Si1 C31 C36 C35 -179.3(2) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C37 C35 C36 C31 179.2(3) . . . . ?
C34 C35 C37 C38' -56.1(18) . . . . ?
C36 C35 C37 C38' 125.3(18) . . . . ?
C34 C35 C37 C39 115.4(4) . . . . ?
C36 C35 C37 C39 -63.3(4) . . . . ?
C34 C35 C37 C40 -7.1(4) . . . . ?
C36 C35 C37 C40 174.3(3) . . . . ?
C34 C35 C37 C38 -124.0(3) . . . . ?
C36 C35 C37 C38 57.4(4) . . . . ?
C34 C35 C37 C40' 72.0(11) . . . . ?
C36 C35 C37 C40' -106.6(11) . . . . ?
C34 C35 C37 C39' 179.8(11) . . . . ?
C36 C35 C37 C39' 1.1(12) . . . . ?
C2 Si1 C41 C46 56.7(3) . . . . ?
C31 Si1 C41 C46 178.6(3) . . . . ?
Cl1 Si1 C41 C46 -68.4(3) . . . . ?
C2 Si1 C41 C42 -121.82(19) . . . . ?
C31 Si1 C41 C42 0.0(2) . . . . ?
Cl1 Si1 C41 C42 113.01(17) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
Si1 C41 C42 C43 178.1(2) . . . . ?
C46 C41 C42 C32 -179.7(2) . . . . ?
Si1 C41 C42 C32 -0.9(3) . . . . ?
C33 C32 C42 C43 2.5(4) . . . . ?
C31 C32 C42 C43 -177.2(3) . . . . ?
C33 C32 C42 C41 -178.6(2) . . . . ?
C31 C32 C42 C41 1.8(3) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C32 C42 C43 C44 178.6(3) . . . . ?
C42 C43 C44 C45 1.6(5) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C43 C44 C45 C47 177.5(3) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
Si1 C41 C46 C45 -178.0(2) . . . . ?
C44 C45 C46 C41 0.7(4) . . . . ?
C47 C45 C46 C41 -178.6(3) . . . . ?
C44 C45 C47 C48' 63.9(11) . . . . ?
C46 C45 C47 C48' -116.9(10) . . . . ?
C44 C45 C47 C48 133.7(4) . . . . ?
C46 C45 C47 C48 -47.1(4) . . . . ?
C44 C45 C47 C50' -61.3(10) . . . . ?
C46 C45 C47 C50' 118.0(9) . . . . ?
C44 C45 C47 C49 -105.3(4) . . . . ?
C46 C45 C47 C49 73.9(4) . . . . ?
C44 C45 C47 C50 12.4(5) . . . . ?
C46 C45 C47 C50 -168.3(4) . . . . ?
C44 C45 C47 C49' -178.5(10) . . . . ?
C46 C45 C47 C49' 0.8(10) . . . . ?
C1 B1 O51 C55 -53.1(3) . . . . ?
C21 B1 O51 C55 75.5(3) . . . . ?
C11 B1 O51 C55 -179.0(2) . . . . ?
C1 B1 O51 C52 171.9(3) . . . . ?
C21 B1 O51 C52 -59.6(3) . . . . ?
C11 B1 O51 C52 46.0(3) . . . . ?
C55 O51 C52 C53 15.1(4) . . . . ?
B1 O51 C52 C53 154.2(3) . . . . ?
O51 C52 C53 C54 -28.0(5) . . . . ?
C52 C53 C54 C55 30.6(6) . . . . ?
C52 O51 C55 C54 2.9(4) . . . . ?
B1 O51 C55 C54 -135.5(3) . . . . ?
C53 C54 C55 O51 -20.7(5) . . . . ?
C61 C62 O63 C64 174.7(4) . . . . ?
C62 O63 C64 C65 177.9(4) . . . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.058

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3345
_database_code_depnum_ccdc_archive 'CCDC 2247215'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_wa3345              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal scattered very weakly, showing almost no reflections 
above dmin=1.0 A. Therefore, all the data above dmin=1.0 A were discarded. 
;
_vrf_PLAT910_wa3345              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         30 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H75 B2 K O2'
_chemical_formula_weight         816.86

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'
K K 0.2009 0.2494 '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                   14.9707(12)
_cell_length_b                   21.1115(13)
_cell_length_c                   17.2101(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.427(10)
_cell_angle_gamma                90
_cell_volume                     4990.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2602
_cell_measurement_theta_min      4.0170
_cell_measurement_theta_max      23.1230

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_T_min  0.97811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            16636
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.711
_diffrn_reflns_theta_max         20.807
_diffrn_reflns_theta_full        20.807
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5179
_reflns_number_gt                3511
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5179
_refine_ls_number_parameters     611
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.989
_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 0.6538(3) 0.2945(2) 0.3821(3) 0.0328(11) Uani 1 1 d . . . . .
B2 B 0.6307(3) 0.38851(19) 0.2978(3) 0.0332(11) Uani 1 1 d . . . . .
H1B H 0.6094(18) 0.3194(11) 0.2984(16) 0.011(7) Uiso 1 1 d . . . . .
C1 C 0.6967(3) 0.35412(17) 0.4406(2) 0.0349(10) Uani 1 1 d . . . . .
H1 H 0.734374 0.352223 0.499894 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6726(3) 0.40775(17) 0.3953(2) 0.0349(10) Uani 1 1 d . . . . .
C3 C 0.6877(3) 0.47488(18) 0.4302(3) 0.0462(11) Uani 1 1 d . . . . .
C4 C 0.7448(4) 0.5137(2) 0.3917(4) 0.101(2) Uani 1 1 d . . . . .
H4A H 0.810871 0.496554 0.409899 0.151 Uiso 1 1 calc R U . . .
H4B H 0.748175 0.557804 0.410517 0.151 Uiso 1 1 calc R U . . .
H4C H 0.712443 0.511943 0.329832 0.151 Uiso 1 1 calc R U . . .
C5 C 0.5879(4) 0.5060(2) 0.4068(4) 0.0912(18) Uani 1 1 d . . . . .
H5A H 0.553295 0.506845 0.345061 0.137 Uiso 1 1 calc R U . . .
H5B H 0.596645 0.549408 0.428780 0.137 Uiso 1 1 calc R U . . .
H5C H 0.550054 0.481669 0.431611 0.137 Uiso 1 1 calc R U . . .
C6 C 0.7419(5) 0.4767(2) 0.5261(3) 0.103(2) Uani 1 1 d . . . . .
H6A H 0.704540 0.453474 0.552455 0.155 Uiso 1 1 calc R U . . .
H6B H 0.750026 0.520764 0.545488 0.155 Uiso 1 1 calc R U . . .
H6C H 0.805999 0.456934 0.542040 0.155 Uiso 1 1 calc R U . . .
C11 C 0.5638(2) 0.25919(16) 0.3922(2) 0.0287(9) Uani 1 1 d . . . . .
C12 C 0.5766(3) 0.19326(16) 0.3924(2) 0.0320(9) Uani 1 1 d . . . . .
C13 C 0.5128(3) 0.15309(18) 0.4088(2) 0.0384(10) Uani 1 1 d . . . . .
H13 H 0.520372 0.108470 0.407535 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4383(3) 0.17836(18) 0.4271(2) 0.0409(10) Uani 1 1 d . . . . .
H14 H 0.395318 0.150282 0.438401 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4237(3) 0.24286(18) 0.4296(2) 0.0356(10) Uani 1 1 d . . . . .
C16 C 0.4879(3) 0.28250(18) 0.4112(2) 0.0355(10) Uani 1 1 d . . . . .
H16 H 0.479280 0.327056 0.411781 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3424(3) 0.26991(19) 0.4532(3) 0.0443(11) Uani 1 1 d . . . . .
C18A C 0.3978(6) 0.3039(5) 0.5410(6) 0.066(2) Uani 0.58 1 d . . P A 1
H18A H 0.435740 0.339449 0.533453 0.099 Uiso 0.58 1 calc R U P A 1
H18B H 0.441639 0.273683 0.581496 0.099 Uiso 0.58 1 calc R U P A 1
H18C H 0.350471 0.319752 0.562536 0.099 Uiso 0.58 1 calc R U P A 1
C19A C 0.2856(8) 0.3164(7) 0.3916(7) 0.094(4) Uani 0.58 1 d . . P A 1
H19A H 0.262291 0.297826 0.334723 0.140 Uiso 0.58 1 calc R U P A 1
H19B H 0.326300 0.353361 0.394220 0.140 Uiso 0.58 1 calc R U P A 1
H19C H 0.229865 0.329409 0.403982 0.140 Uiso 0.58 1 calc R U P A 1
C20A C 0.2867(9) 0.2189(7) 0.4719(9) 0.084(5) Uani 0.58 1 d . . P A 1
H20A H 0.239626 0.237385 0.491883 0.125 Uiso 0.58 1 calc R U P A 1
H20B H 0.331393 0.191123 0.515784 0.125 Uiso 0.58 1 calc R U P A 1
H20C H 0.252010 0.194210 0.420376 0.125 Uiso 0.58 1 calc R U P A 1
C18B C 0.3493(11) 0.3405(6) 0.4742(12) 0.082(4) Uani 0.42 1 d . . P A 2
H18D H 0.344400 0.364950 0.424245 0.124 Uiso 0.42 1 calc R U P A 2
H18E H 0.411909 0.349300 0.520905 0.124 Uiso 0.42 1 calc R U P A 2
H18F H 0.296172 0.352408 0.490802 0.124 Uiso 0.42 1 calc R U P A 2
C19B C 0.2394(8) 0.2609(9) 0.3729(9) 0.084(5) Uani 0.42 1 d . . P A 2
H19D H 0.187150 0.279894 0.385741 0.126 Uiso 0.42 1 calc R U P A 2
H19E H 0.226402 0.215611 0.361277 0.126 Uiso 0.42 1 calc R U P A 2
H19F H 0.242523 0.281676 0.323108 0.126 Uiso 0.42 1 calc R U P A 2
C20B C 0.3281(18) 0.2352(10) 0.5243(12) 0.112(9) Uani 0.42 1 d . . P A 2
H20D H 0.283374 0.259218 0.541932 0.167 Uiso 0.42 1 calc R U P A 2
H20E H 0.390943 0.230640 0.572347 0.167 Uiso 0.42 1 calc R U P A 2
H20F H 0.300690 0.193127 0.504530 0.167 Uiso 0.42 1 calc R U P A 2
C21 C 0.7145(3) 0.23376(16) 0.3722(2) 0.0315(9) Uani 1 1 d . . . . .
C22 C 0.6655(3) 0.17794(17) 0.3784(2) 0.0319(9) Uani 1 1 d . . . . .
C23 C 0.7036(3) 0.11893(18) 0.3733(2) 0.0399(10) Uani 1 1 d . . . . .
H23 H 0.670739 0.081556 0.378026 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7901(3) 0.11453(18) 0.3613(2) 0.0406(10) Uani 1 1 d . . . . .
H24 H 0.815658 0.073880 0.358059 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8399(3) 0.16811(18) 0.3539(2) 0.0358(10) Uani 1 1 d . . . . .
C26 C 0.8004(3) 0.22725(17) 0.3603(2) 0.0349(10) Uani 1 1 d . . . . .
H26 H 0.833967 0.264454 0.356298 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9338(3) 0.16404(18) 0.3395(3) 0.0431(11) Uani 1 1 d . . . . .
C28 C 0.9647(4) 0.0971(2) 0.3328(4) 0.0868(18) Uani 1 1 d . . . . .
H28A H 0.971654 0.073566 0.384014 0.130 Uiso 1 1 calc R U . . .
H28B H 1.027090 0.097509 0.326857 0.130 Uiso 1 1 calc R U . . .
H28C H 0.915304 0.076552 0.283221 0.130 Uiso 1 1 calc R U . . .
C29 C 1.0156(3) 0.1945(3) 0.4158(4) 0.0943(19) Uani 1 1 d . . . . .
H29A H 0.999620 0.239005 0.420465 0.141 Uiso 1 1 calc R U . . .
H29B H 1.076944 0.192125 0.408085 0.141 Uiso 1 1 calc R U . . .
H29C H 1.022480 0.171914 0.467622 0.141 Uiso 1 1 calc R U . . .
C30 C 0.9213(4) 0.1997(3) 0.2600(4) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.871135 0.178991 0.211080 0.155 Uiso 1 1 calc R U . . .
H30B H 0.983036 0.199933 0.252854 0.155 Uiso 1 1 calc R U . . .
H30C H 0.901485 0.243357 0.264305 0.155 Uiso 1 1 calc R U . . .
C31 C 0.5280(3) 0.40874(15) 0.2237(2) 0.0285(9) Uani 1 1 d . . . . .
C32 C 0.5411(3) 0.42049(16) 0.1478(2) 0.0294(9) Uani 1 1 d . . . . .
C33 C 0.4651(3) 0.44241(17) 0.0768(2) 0.0357(10) Uani 1 1 d . . . . .
H33 H 0.473775 0.448322 0.025494 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3756(3) 0.45591(16) 0.0799(2) 0.0351(10) Uani 1 1 d . . . . .
H34 H 0.324237 0.472002 0.030880 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3600(3) 0.44631(16) 0.1533(3) 0.0327(9) Uani 1 1 d D . . . .
C36 C 0.4367(3) 0.42077(16) 0.2235(2) 0.0347(10) Uani 1 1 d . . . . .
H36 H 0.425830 0.411295 0.273025 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2626(2) 0.46556(16) 0.1566(2) 0.0402(10) Uani 1 1 d D . . . .
C38A C 0.2610(5) 0.4557(4) 0.2439(4) 0.069(2) Uani 0.76 1 d D U P B 3
H38A H 0.271914 0.410864 0.259397 0.104 Uiso 0.76 1 calc R U P B 3
H38B H 0.197553 0.468767 0.242556 0.104 Uiso 0.76 1 calc R U P B 3
H38C H 0.312387 0.481231 0.285731 0.104 Uiso 0.76 1 calc R U P B 3
C39A C 0.1800(4) 0.4281(3) 0.0912(5) 0.067(2) Uani 0.76 1 d D U P B 3
H39A H 0.181856 0.433531 0.035335 0.101 Uiso 0.76 1 calc R U P B 3
H39B H 0.117549 0.443545 0.089654 0.101 Uiso 0.76 1 calc R U P B 3
H39C H 0.187313 0.383124 0.106536 0.101 Uiso 0.76 1 calc R U P B 3
C40A C 0.2467(5) 0.5364(3) 0.1369(5) 0.072(2) Uani 0.76 1 d D U P B 3
H40A H 0.303141 0.560197 0.175470 0.108 Uiso 0.76 1 calc R U P B 3
H40B H 0.188131 0.550403 0.144390 0.108 Uiso 0.76 1 calc R U P B 3
H40C H 0.238498 0.544091 0.078319 0.108 Uiso 0.76 1 calc R U P B 3
C38B C 0.1987(15) 0.4067(7) 0.1427(15) 0.067(7) Uani 0.24 1 d D U P B 4
H38D H 0.186270 0.388657 0.086856 0.101 Uiso 0.24 1 calc R U P B 4
H38E H 0.136742 0.418397 0.145575 0.101 Uiso 0.24 1 calc R U P B 4
H38F H 0.232063 0.375315 0.186616 0.101 Uiso 0.24 1 calc R U P B 4
C39B C 0.2063(16) 0.5132(10) 0.0872(12) 0.077(8) Uani 0.24 1 d D U P B 4
H39D H 0.250887 0.546172 0.084177 0.115 Uiso 0.24 1 calc R U P B 4
H39E H 0.154587 0.532582 0.100476 0.115 Uiso 0.24 1 calc R U P B 4
H39F H 0.177562 0.491265 0.032649 0.115 Uiso 0.24 1 calc R U P B 4
C40B C 0.279(2) 0.4964(14) 0.2414(11) 0.107(11) Uani 0.24 1 d D U P B 4
H40D H 0.322387 0.469977 0.287705 0.161 Uiso 0.24 1 calc R U P B 4
H40E H 0.215913 0.500546 0.246614 0.161 Uiso 0.24 1 calc R U P B 4
H40F H 0.307468 0.538427 0.244407 0.161 Uiso 0.24 1 calc R U P B 4
C41 C 0.7008(3) 0.39498(16) 0.2465(2) 0.0317(9) Uani 1 1 d . . . . .
C42 C 0.6445(3) 0.41200(16) 0.1620(2) 0.0303(9) Uani 1 1 d . . . . .
C43 C 0.6887(3) 0.42381(17) 0.1059(3) 0.0398(10) Uani 1 1 d . . . . .
H43 H 0.650394 0.432811 0.048028 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7893(3) 0.42227(18) 0.1355(3) 0.0444(11) Uani 1 1 d . . . . .
H44 H 0.819104 0.430746 0.097124 0.053 Uiso 1 1 calc R U . . .
C45 C 0.8483(3) 0.40877(17) 0.2195(3) 0.0396(10) Uani 1 1 d . . . . .
C46 C 0.8018(3) 0.39387(17) 0.2739(3) 0.0384(10) Uani 1 1 d . . . . .
H46 H 0.840394 0.382735 0.331008 0.046 Uiso 1 1 calc R U . . .
C47 C 0.9593(3) 0.41453(19) 0.2513(3) 0.0483(12) Uani 1 1 d . . . . .
C48 C 0.9851(3) 0.4823(2) 0.2368(3) 0.0722(15) Uani 1 1 d . . . . .
H48A H 0.958545 0.491287 0.175938 0.108 Uiso 1 1 calc R U . . .
H48B H 1.056086 0.487139 0.260265 0.108 Uiso 1 1 calc R U . . .
H48C H 0.957370 0.511977 0.264984 0.108 Uiso 1 1 calc R U . . .
C49 C 0.9987(3) 0.3688(2) 0.2031(3) 0.0687(14) Uani 1 1 d . . . . .
H49A H 0.979876 0.325400 0.209873 0.103 Uiso 1 1 calc R U . . .
H49B H 1.069805 0.371952 0.225690 0.103 Uiso 1 1 calc R U . . .
H49C H 0.971457 0.380008 0.142819 0.103 Uiso 1 1 calc R U . . .
C50 C 1.0113(3) 0.4002(3) 0.3460(3) 0.0757(15) Uani 1 1 d . . . . .
H50A H 0.989560 0.430191 0.378276 0.114 Uiso 1 1 calc R U . . .
H50B H 1.081805 0.404340 0.363060 0.114 Uiso 1 1 calc R U . . .
H50C H 0.995928 0.356929 0.357150 0.114 Uiso 1 1 calc R U . . .
K1 K 0.35350(7) 0.31249(4) 0.05314(6) 0.0475(3) Uani 1 1 d . . . . .
O1 O 0.2625(2) 0.25405(15) 0.13467(19) 0.0687(9) Uani 1 1 d . . . . .
C11T C 0.1656(4) 0.2438(2) 0.1288(3) 0.0708(14) Uani 1 1 d . . . . .
H11A H 0.117615 0.251864 0.070455 0.085 Uiso 1 1 calc R U . . .
H11B H 0.151109 0.272070 0.168159 0.085 Uiso 1 1 calc R U . . .
C12T C 0.1623(5) 0.1751(3) 0.1527(4) 0.0937(18) Uani 1 1 d . . . . .
H12A H 0.122605 0.170103 0.186632 0.112 Uiso 1 1 calc R U . . .
H12B H 0.134343 0.148223 0.101525 0.112 Uiso 1 1 calc R U . . .
C13T C 0.2667(6) 0.1578(3) 0.2040(4) 0.117(2) Uani 1 1 d . . . . .
H13A H 0.277040 0.149229 0.263526 0.141 Uiso 1 1 calc R U . . .
H13B H 0.284930 0.119482 0.180434 0.141 Uiso 1 1 calc R U . . .
C14T C 0.3255(4) 0.2127(3) 0.1991(3) 0.0952(19) Uani 1 1 d . . . . .
H14A H 0.352742 0.235020 0.254242 0.114 Uiso 1 1 calc R U . . .
H14B H 0.380125 0.198525 0.184730 0.114 Uiso 1 1 calc R U . . .
O2 O 0.4861(2) 0.22492(15) 0.0862(2) 0.0756(10) Uani 1 1 d . . . . .
C21T C 0.4695(4) 0.1615(3) 0.0554(5) 0.124(3) Uani 1 1 d . . . . .
H21A H 0.415943 0.142241 0.067189 0.149 Uiso 1 1 calc R U . . .
H21B H 0.451157 0.160973 -0.006615 0.149 Uiso 1 1 calc R U . . .
C22T C 0.5565(6) 0.1269(3) 0.0968(5) 0.139(3) Uani 1 1 d . . . . .
H22A H 0.568602 0.098308 0.056442 0.166 Uiso 1 1 calc R U . . .
H22B H 0.552325 0.101173 0.143309 0.166 Uiso 1 1 calc R U . . .
C23T C 0.6323(5) 0.1726(3) 0.1294(5) 0.127(3) Uani 1 1 d . . . . .
H23A H 0.663150 0.180154 0.088882 0.153 Uiso 1 1 calc R U . . .
H23B H 0.682787 0.158197 0.183871 0.153 Uiso 1 1 calc R U . . .
C24T C 0.5848(5) 0.2304(3) 0.1413(3) 0.101(2) Uani 1 1 d . . . . .
H24A H 0.591578 0.233890 0.200772 0.122 Uiso 1 1 calc R U . . .
H24B H 0.614219 0.268345 0.127193 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.580(6) . ?
B1 C11 1.608(5) . ?
B1 C21 1.619(5) . ?
B1 H1B 1.43(3) . ?
B2 C2 1.594(6) . ?
B2 C31 1.616(6) . ?
B2 C41 1.624(5) . ?
B2 H1B 1.49(2) . ?
C1 C2 1.340(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.521(5) . ?
C3 C4 1.514(6) . ?
C3 C6 1.522(6) . ?
C3 C5 1.532(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.391(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.388(5) . ?
C12 C22 1.479(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(5) . ?
C15 C17 1.537(5) . ?
C16 H16 0.9500 . ?
C17 C19A 1.446(9) . ?
C17 C20A 1.474(14) . ?
C17 C20B 1.51(2) . ?
C17 C18B 1.526(12) . ?
C17 C18A 1.578(9) . ?
C17 C19B 1.621(12) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C26 1.386(5) . ?
C21 C22 1.415(5) . ?
C21 K1 3.135(4) 4_666 ?
C22 C23 1.388(5) . ?
C22 K1 3.206(4) 4_666 ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 C27 1.524(5) . ?
C26 K1 3.202(4) 4_666 ?
C26 H26 0.9500 . ?
C27 C28 1.506(5) . ?
C27 C30 1.506(6) . ?
C27 C29 1.537(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.388(5) . ?
C31 C32 1.418(5) . ?
C32 C33 1.377(5) . ?
C32 C42 1.480(5) . ?
C33 C34 1.391(5) . ?
C33 K1 3.152(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 K1 3.061(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(5) . ?
C35 C37 1.536(4) . ?
C36 H36 0.9500 . ?
C37 C39A 1.522(5) . ?
C37 C38A 1.526(5) . ?
C37 C38B 1.528(8) . ?
C37 C40B 1.528(8) . ?
C37 C39B 1.532(8) . ?
C37 C40A 1.532(5) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C46 1.395(5) . ?
C41 C42 1.407(5) . ?
C42 C43 1.393(5) . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(5) . ?
C45 C47 1.534(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.528(6) . ?
C47 C50 1.531(6) . ?
C47 C49 1.534(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
K1 O2 2.605(3) . ?
K1 O1 2.620(3) . ?
O1 C11T 1.430(5) . ?
O1 C14T 1.432(6) . ?
C11T C12T 1.513(7) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T C13T 1.504(8) . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
C13T C14T 1.479(7) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
O2 C24T 1.408(6) . ?
O2 C21T 1.426(6) . ?
C21T C22T 1.413(8) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C22T C23T 1.424(8) . ?
C22T H22A 0.9900 . ?
C22T H22B 0.9900 . ?
C23T C24T 1.466(7) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C24T H24A 0.9900 . ?
C24T H24B 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
C1 B1 C11 116.5(3) . . ?
C1 B1 C21 126.5(3) . . ?
C11 B1 C21 100.0(3) . . ?
C1 B1 H1B 104.9(10) . . ?
C11 B1 H1B 101.9(10) . . ?
C21 B1 H1B 104.0(10) . . ?
C2 B2 C31 128.0(3) . . ?
C2 B2 C41 118.8(3) . . ?
C31 B2 C41 99.6(3) . . ?
C2 B2 H1B 103.7(10) . . ?
C31 B2 H1B 97.2(10) . . ?
C41 B2 H1B 105.8(10) . . ?
C2 C1 B1 110.8(3) . . ?
C2 C1 H1 124.6 . . ?
B1 C1 H1 124.6 . . ?
C1 C2 C3 126.4(4) . . ?
C1 C2 B2 107.5(3) . . ?
C3 C2 B2 126.0(3) . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 C6 108.1(4) . . ?
C2 C3 C6 112.5(3) . . ?
C4 C3 C5 108.3(4) . . ?
C2 C3 C5 108.6(3) . . ?
C6 C3 C5 108.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 B1 131.2(3) . . ?
C12 C11 B1 109.9(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C22 129.5(3) . . ?
C11 C12 C22 110.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.7(3) . . ?
C14 C15 C17 121.7(3) . . ?
C16 C15 C17 121.6(3) . . ?
C11 C16 C15 122.6(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C19A C17 C20A 115.9(8) . . ?
C20B C17 C18B 107.5(10) . . ?
C19A C17 C15 110.8(4) . . ?
C20A C17 C15 111.2(6) . . ?
C20B C17 C15 114.5(9) . . ?
C18B C17 C15 116.0(5) . . ?
C19A C17 C18A 109.0(7) . . ?
C20A C17 C18A 104.6(7) . . ?
C15 C17 C18A 104.5(4) . . ?
C20B C17 C19B 103.9(11) . . ?
C18B C17 C19B 105.6(9) . . ?
C15 C17 C19B 108.4(5) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 B1 133.3(3) . . ?
C22 C21 B1 108.8(3) . . ?
C26 C21 K1 80.1(2) . 4_666 ?
C22 C21 K1 79.9(2) . 4_666 ?
B1 C21 K1 108.7(2) . 4_666 ?
C23 C22 C21 120.3(3) . . ?
C23 C22 C12 128.7(3) . . ?
C21 C22 C12 111.0(3) . . ?
C23 C22 K1 83.4(2) . 4_666 ?
C21 C22 K1 74.30(19) . 4_666 ?
C12 C22 K1 110.1(2) . 4_666 ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.3(3) . . ?
C24 C25 C27 122.2(3) . . ?
C26 C25 C27 120.5(3) . . ?
C21 C26 C25 122.9(3) . . ?
C21 C26 K1 74.7(2) . 4_666 ?
C25 C26 K1 84.8(2) . 4_666 ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
K1 C26 H26 111.8 4_666 . ?
C28 C27 C30 109.3(4) . . ?
C28 C27 C25 113.3(3) . . ?
C30 C27 C25 109.3(3) . . ?
C28 C27 C29 107.1(4) . . ?
C30 C27 C29 109.7(4) . . ?
C25 C27 C29 108.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.5(3) . . ?
C36 C31 B2 132.6(3) . . ?
C32 C31 B2 109.6(3) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C42 128.9(3) . . ?
C31 C32 C42 110.3(3) . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 K1 91.7(2) . . ?
C34 C33 K1 73.4(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
K1 C33 H33 104.8 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 K1 86.9(2) . . ?
C33 C34 K1 80.8(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
K1 C34 H34 102.7 . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 C37 120.0(3) . . ?
C36 C35 C37 122.3(3) . . ?
C31 C36 C35 122.7(3) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C39A C37 C38A 109.3(5) . . ?
C38B C37 C40B 110.3(15) . . ?
C38B C37 C39B 107.2(14) . . ?
C40B C37 C39B 107.1(15) . . ?
C39A C37 C40A 109.5(5) . . ?
C38A C37 C40A 106.8(5) . . ?
C39A C37 C35 109.9(4) . . ?
C38A C37 C35 112.8(4) . . ?
C38B C37 C35 108.9(9) . . ?
C40B C37 C35 111.0(12) . . ?
C39B C37 C35 112.4(9) . . ?
C40A C37 C35 108.5(3) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C46 C41 C42 118.5(3) . . ?
C46 C41 B2 131.5(4) . . ?
C42 C41 B2 109.5(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 C32 128.2(4) . . ?
C41 C42 C32 111.0(3) . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 122.4(4) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 117.4(4) . . ?
C44 C45 C47 120.3(4) . . ?
C46 C45 C47 122.2(4) . . ?
C41 C46 C45 121.8(4) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 C50 107.7(4) . . ?
C48 C47 C45 108.9(3) . . ?
C50 C47 C45 112.6(3) . . ?
C48 C47 C49 108.9(3) . . ?
C50 C47 C49 108.0(4) . . ?
C45 C47 C49 110.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 K1 O1 93.56(11) . . ?
O2 K1 C34 129.93(11) . . ?
O1 K1 C34 115.68(10) . . ?
O2 K1 C21 98.23(10) . 4_565 ?
O1 K1 C21 95.98(10) . 4_565 ?
C34 K1 C21 116.55(10) . 4_565 ?
O2 K1 C33 105.70(11) . . ?
O1 K1 C33 134.61(10) . . ?
C34 K1 C33 25.83(9) . . ?
C21 K1 C33 120.50(10) 4_565 . ?
O2 K1 C26 83.93(10) . 4_565 ?
O1 K1 C26 117.63(10) . 4_565 ?
C34 K1 C26 112.49(10) . 4_565 ?
C21 K1 C26 25.25(9) 4_565 4_565 ?
C33 K1 C26 105.20(10) . 4_565 ?
O2 K1 C22 123.95(10) . 4_565 ?
O1 K1 C22 94.73(10) . 4_565 ?
C34 K1 C22 94.64(10) . 4_565 ?
C21 K1 C22 25.76(9) 4_565 4_565 ?
C33 K1 C22 106.79(10) . 4_565 ?
C26 K1 C22 43.99(9) 4_565 4_565 ?
C11T O1 C14T 107.4(4) . . ?
C11T O1 K1 139.7(3) . . ?
C14T O1 K1 112.3(3) . . ?
O1 C11T C12T 105.6(4) . . ?
O1 C11T H11A 110.6 . . ?
C12T C11T H11A 110.6 . . ?
O1 C11T H11B 110.6 . . ?
C12T C11T H11B 110.6 . . ?
H11A C11T H11B 108.8 . . ?
C13T C12T C11T 104.7(5) . . ?
C13T C12T H12A 110.8 . . ?
C11T C12T H12A 110.8 . . ?
C13T C12T H12B 110.8 . . ?
C11T C12T H12B 110.8 . . ?
H12A C12T H12B 108.9 . . ?
C14T C13T C12T 106.2(5) . . ?
C14T C13T H13A 110.5 . . ?
C12T C13T H13A 110.5 . . ?
C14T C13T H13B 110.5 . . ?
C12T C13T H13B 110.5 . . ?
H13A C13T H13B 108.7 . . ?
O1 C14T C13T 107.3(5) . . ?
O1 C14T H14A 110.2 . . ?
C13T C14T H14A 110.2 . . ?
O1 C14T H14B 110.2 . . ?
C13T C14T H14B 110.2 . . ?
H14A C14T H14B 108.5 . . ?
C24T O2 C21T 108.0(4) . . ?
C24T O2 K1 126.4(3) . . ?
C21T O2 K1 125.5(3) . . ?
C22T C21T O2 107.9(5) . . ?
C22T C21T H21A 110.1 . . ?
O2 C21T H21A 110.1 . . ?
C22T C21T H21B 110.1 . . ?
O2 C21T H21B 110.1 . . ?
H21A C21T H21B 108.4 . . ?
C21T C22T C23T 106.2(6) . . ?
C21T C22T H22A 110.5 . . ?
C23T C22T H22A 110.5 . . ?
C21T C22T H22B 110.5 . . ?
C23T C22T H22B 110.5 . . ?
H22A C22T H22B 108.7 . . ?
C22T C23T C24T 105.3(5) . . ?
C22T C23T H23A 110.7 . . ?
C24T C23T H23A 110.7 . . ?
C22T C23T H23B 110.7 . . ?
C24T C23T H23B 110.7 . . ?
H23A C23T H23B 108.8 . . ?
O2 C24T C23T 105.9(4) . . ?
O2 C24T H24A 110.5 . . ?
C23T C24T H24A 110.5 . . ?
O2 C24T H24B 110.5 . . ?
C23T C24T H24B 110.5 . . ?
H24A C24T H24B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C2 -107.6(4) . . . . ?
C21 B1 C1 C2 124.8(4) . . . . ?
B1 C1 C2 C3 170.7(3) . . . . ?
B1 C1 C2 B2 -12.4(4) . . . . ?
C31 B2 C2 C1 126.6(4) . . . . ?
C41 B2 C2 C1 -101.1(4) . . . . ?
C31 B2 C2 C3 -56.5(5) . . . . ?
C41 B2 C2 C3 75.8(5) . . . . ?
C1 C2 C3 C4 125.3(5) . . . . ?
B2 C2 C3 C4 -51.0(5) . . . . ?
C1 C2 C3 C6 4.2(6) . . . . ?
B2 C2 C3 C6 -172.1(4) . . . . ?
C1 C2 C3 C5 -116.0(5) . . . . ?
B2 C2 C3 C5 67.7(5) . . . . ?
C1 B1 C11 C16 33.3(6) . . . . ?
C21 B1 C11 C16 173.0(4) . . . . ?
C1 B1 C11 C12 -137.0(3) . . . . ?
C21 B1 C11 C12 2.8(4) . . . . ?
C16 C11 C12 C13 1.9(5) . . . . ?
B1 C11 C12 C13 173.6(3) . . . . ?
C16 C11 C12 C22 -175.0(3) . . . . ?
B1 C11 C12 C22 -3.3(4) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C22 C12 C13 C14 174.5(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C13 C14 C15 C17 -177.8(4) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
B1 C11 C16 C15 -170.3(4) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C17 C15 C16 C11 178.1(3) . . . . ?
C14 C15 C17 C19A -130.1(8) . . . . ?
C16 C15 C17 C19A 51.1(8) . . . . ?
C14 C15 C17 C20A 0.3(8) . . . . ?
C16 C15 C17 C20A -178.4(7) . . . . ?
C14 C15 C17 C20B 39.8(11) . . . . ?
C16 C15 C17 C20B -139.0(10) . . . . ?
C14 C15 C17 C18B 165.8(9) . . . . ?
C16 C15 C17 C18B -12.9(10) . . . . ?
C14 C15 C17 C18A 112.6(5) . . . . ?
C16 C15 C17 C18A -66.1(6) . . . . ?
C14 C15 C17 C19B -75.7(9) . . . . ?
C16 C15 C17 C19B 105.6(8) . . . . ?
C1 B1 C21 C26 -46.8(6) . . . . ?
C11 B1 C21 C26 179.3(4) . . . . ?
C1 B1 C21 C22 132.7(4) . . . . ?
C11 B1 C21 C22 -1.3(4) . . . . ?
C1 B1 C21 K1 47.2(4) . . . 4_666 ?
C11 B1 C21 K1 -86.7(3) . . . 4_666 ?
C26 C21 C22 C23 0.6(5) . . . . ?
B1 C21 C22 C23 -179.0(3) . . . . ?
K1 C21 C22 C23 -72.5(3) 4_666 . . . ?
C26 C21 C22 C12 179.0(3) . . . . ?
B1 C21 C22 C12 -0.5(4) . . . . ?
K1 C21 C22 C12 106.0(3) 4_666 . . . ?
C26 C21 C22 K1 73.0(3) . . . 4_666 ?
B1 C21 C22 K1 -106.5(3) . . . 4_666 ?
C13 C12 C22 C23 4.2(6) . . . . ?
C11 C12 C22 C23 -179.3(4) . . . . ?
C13 C12 C22 C21 -174.1(4) . . . . ?
C11 C12 C22 C21 2.4(4) . . . . ?
C13 C12 C22 K1 -93.7(4) . . . 4_666 ?
C11 C12 C22 K1 82.7(3) . . . 4_666 ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C12 C22 C23 C24 -178.8(3) . . . . ?
K1 C22 C23 C24 -68.1(3) 4_666 . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C23 C24 C25 C27 -179.1(4) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
B1 C21 C26 C25 179.6(4) . . . . ?
K1 C21 C26 C25 73.2(3) 4_666 . . . ?
C22 C21 C26 K1 -73.0(3) . . . 4_666 ?
B1 C21 C26 K1 106.4(4) . . . 4_666 ?
C24 C25 C26 C21 -1.0(5) . . . . ?
C27 C25 C26 C21 179.1(3) . . . . ?
C24 C25 C26 K1 67.0(3) . . . 4_666 ?
C27 C25 C26 K1 -113.0(3) . . . 4_666 ?
C24 C25 C27 C28 1.0(6) . . . . ?
C26 C25 C27 C28 -179.1(4) . . . . ?
C24 C25 C27 C30 123.2(5) . . . . ?
C26 C25 C27 C30 -56.9(5) . . . . ?
C24 C25 C27 C29 -117.6(4) . . . . ?
C26 C25 C27 C29 62.4(5) . . . . ?
C2 B2 C31 C36 -33.0(6) . . . . ?
C41 B2 C31 C36 -171.9(4) . . . . ?
C2 B2 C31 C32 141.2(4) . . . . ?
C41 B2 C31 C32 2.3(4) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
B2 C31 C32 C33 -175.9(3) . . . . ?
C36 C31 C32 C42 173.8(3) . . . . ?
B2 C31 C32 C42 -1.5(4) . . . . ?
C31 C32 C33 C34 2.8(5) . . . . ?
C42 C32 C33 C34 -170.4(3) . . . . ?
C31 C32 C33 K1 -68.9(3) . . . . ?
C42 C32 C33 K1 117.8(3) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
K1 C33 C34 C35 80.6(3) . . . . ?
C32 C33 C34 K1 -82.2(3) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
K1 C34 C35 C36 75.4(3) . . . . ?
C33 C34 C35 C37 176.2(3) . . . . ?
K1 C34 C35 C37 -106.6(3) . . . . ?
C32 C31 C36 C35 -2.9(5) . . . . ?
B2 C31 C36 C35 171.0(4) . . . . ?
C34 C35 C36 C31 4.1(5) . . . . ?
C37 C35 C36 C31 -173.8(3) . . . . ?
C34 C35 C37 C39A 61.7(5) . . . . ?
C36 C35 C37 C39A -120.4(5) . . . . ?
C34 C35 C37 C38A -176.1(5) . . . . ?
C36 C35 C37 C38A 1.8(6) . . . . ?
C34 C35 C37 C38B 99.5(10) . . . . ?
C36 C35 C37 C38B -82.6(11) . . . . ?
C34 C35 C37 C40B -138.9(14) . . . . ?
C36 C35 C37 C40B 39.0(14) . . . . ?
C34 C35 C37 C39B -19.1(12) . . . . ?
C36 C35 C37 C39B 158.8(11) . . . . ?
C34 C35 C37 C40A -58.0(5) . . . . ?
C36 C35 C37 C40A 119.9(5) . . . . ?
C2 B2 C41 C46 25.4(6) . . . . ?
C31 B2 C41 C46 169.1(4) . . . . ?
C2 B2 C41 C42 -146.2(3) . . . . ?
C31 B2 C41 C42 -2.5(4) . . . . ?
C46 C41 C42 C43 3.7(5) . . . . ?
B2 C41 C42 C43 176.5(3) . . . . ?
C46 C41 C42 C32 -171.0(3) . . . . ?
B2 C41 C42 C32 1.8(4) . . . . ?
C33 C32 C42 C43 -0.6(6) . . . . ?
C31 C32 C42 C43 -174.5(3) . . . . ?
C33 C32 C42 C41 173.6(3) . . . . ?
C31 C32 C42 C41 -0.2(4) . . . . ?
C41 C42 C43 C44 -3.8(5) . . . . ?
C32 C42 C43 C44 169.9(3) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 C46 2.6(6) . . . . ?
C43 C44 C45 C47 -173.5(3) . . . . ?
C42 C41 C46 C45 -0.5(5) . . . . ?
B2 C41 C46 C45 -171.4(4) . . . . ?
C44 C45 C46 C41 -2.6(5) . . . . ?
C47 C45 C46 C41 173.4(3) . . . . ?
C44 C45 C47 C48 58.4(5) . . . . ?
C46 C45 C47 C48 -117.4(4) . . . . ?
C44 C45 C47 C50 177.8(4) . . . . ?
C46 C45 C47 C50 1.9(5) . . . . ?
C44 C45 C47 C49 -61.2(5) . . . . ?
C46 C45 C47 C49 122.9(4) . . . . ?
C14T O1 C11T C12T -30.5(5) . . . . ?
K1 O1 C11T C12T 139.3(4) . . . . ?
O1 C11T C12T C13T 22.4(6) . . . . ?
C11T C12T C13T C14T -6.5(7) . . . . ?
C11T O1 C14T C13T 26.5(6) . . . . ?
K1 O1 C14T C13T -146.3(4) . . . . ?
C12T C13T C14T O1 -11.6(7) . . . . ?
C24T O2 C21T C22T 4.5(8) . . . . ?
K1 O2 C21T C22T -172.0(5) . . . . ?
O2 C21T C22T C23T -19.2(9) . . . . ?
C21T C22T C23T C24T 26.0(9) . . . . ?
C21T O2 C24T C23T 11.6(7) . . . . ?
K1 O2 C24T C23T -172.0(4) . . . . ?
C22T C23T C24T O2 -23.2(8) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3105
_database_code_depnum_ccdc_archive 'CCDC 2247219'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3105              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 B Cl Si, 1.5(C6 H6)'
_chemical_formula_sum            'C55 H69 B Cl Si'
_chemical_formula_weight         804.45

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'
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                   9.8384(7)
_cell_length_b                   14.6699(11)
_cell_length_c                   17.4340(13)
_cell_angle_alpha                92.485(6)
_cell_angle_beta                 98.376(6)
_cell_angle_gamma                102.215(6)
_cell_volume                     2425.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12388
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      25.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23285
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.339
_diffrn_reflns_theta_max         25.735
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9058
_reflns_number_gt                5163
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_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)+(0.0668P)²+2.8292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         9058
_refine_ls_number_parameters     523
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.021
_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
Si1 Si 0.61977(10) 0.33658(7) 0.22933(6) 0.0263(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63369(11) 0.25004(7) 0.13455(5) 0.0383(3) Uani 1 1 d . . . . .
B1 B 0.4127(4) 0.2196(3) 0.2974(2) 0.0289(9) Uani 1 1 d . . . . .
C1 C 0.4345(4) 0.3076(3) 0.2506(2) 0.0315(9) Uani 1 1 d . . . . .
H1 H 0.426831 0.360414 0.286864 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3280(4) 0.3088(3) 0.1779(2) 0.0341(9) Uani 1 1 d . . . . .
H2A H 0.309246 0.247374 0.147890 0.041 Uiso 1 1 calc R U . . .
H2B H 0.370940 0.356760 0.145072 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1857(4) 0.3290(3) 0.1929(3) 0.0406(10) Uani 1 1 d . . . . .
C4 C 0.1263(5) 0.2697(4) 0.2548(3) 0.0588(13) Uani 1 1 d . . . . .
H4A H 0.116927 0.203351 0.239165 0.088 Uiso 1 1 calc R U . . .
H4B H 0.190151 0.286217 0.304400 0.088 Uiso 1 1 calc R U . . .
H4C H 0.033695 0.281144 0.260658 0.088 Uiso 1 1 calc R U . . .
C5 C 0.1993(6) 0.4308(3) 0.2182(3) 0.0657(14) Uani 1 1 d . . . . .
H5A H 0.237461 0.469959 0.178824 0.099 Uiso 1 1 calc R U . . .
H5B H 0.106352 0.441654 0.224196 0.099 Uiso 1 1 calc R U . . .
H5C H 0.262808 0.446728 0.267938 0.099 Uiso 1 1 calc R U . . .
C6 C 0.0856(5) 0.3051(3) 0.1155(3) 0.0581(13) Uani 1 1 d . . . . .
H6A H 0.076033 0.239199 0.098604 0.087 Uiso 1 1 calc R U . . .
H6B H -0.006943 0.316261 0.122162 0.087 Uiso 1 1 calc R U . . .
H6C H 0.123482 0.344633 0.076293 0.087 Uiso 1 1 calc R U . . .
C11 C 0.4388(4) 0.2174(3) 0.3881(2) 0.0310(9) Uani 1 1 d . . . . .
C12 C 0.4033(4) 0.1236(3) 0.4073(2) 0.0290(8) Uani 1 1 d . . . . .
C13 C 0.4146(4) 0.1027(3) 0.4835(2) 0.0360(9) Uani 1 1 d . . . . .
H13 H 0.388847 0.039769 0.496345 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4642(4) 0.1747(3) 0.5417(2) 0.0386(10) Uani 1 1 d . . . . .
H14 H 0.472714 0.159513 0.594401 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5022(4) 0.2689(3) 0.5260(2) 0.0343(9) Uani 1 1 d . . . . .
C16 C 0.4873(4) 0.2878(3) 0.4472(2) 0.0333(9) Uani 1 1 d . . . . .
H16 H 0.511362 0.350811 0.434188 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5549(4) 0.3469(3) 0.5911(2) 0.0411(10) Uani 1 1 d . . . . .
C18 C 0.6351(7) 0.3134(4) 0.6631(3) 0.0758(17) Uani 1 1 d . . . . .
H18A H 0.716033 0.291471 0.648677 0.114 Uiso 1 1 calc R U . . .
H18B H 0.668042 0.365233 0.703375 0.114 Uiso 1 1 calc R U . . .
H18C H 0.572153 0.261983 0.683069 0.114 Uiso 1 1 calc R U . . .
C19 C 0.6556(5) 0.4286(3) 0.5642(3) 0.0644(15) Uani 1 1 d . . . . .
H19A H 0.736371 0.407143 0.549072 0.097 Uiso 1 1 calc R U . . .
H19B H 0.606581 0.453370 0.519506 0.097 Uiso 1 1 calc R U . . .
H19C H 0.688515 0.477891 0.606663 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4302(6) 0.3805(4) 0.6145(3) 0.0764(17) Uani 1 1 d . . . . .
H20A H 0.365218 0.328044 0.631831 0.115 Uiso 1 1 calc R U . . .
H20B H 0.463329 0.429783 0.656883 0.115 Uiso 1 1 calc R U . . .
H20C H 0.381395 0.405262 0.569727 0.115 Uiso 1 1 calc R U . . .
C21 C 0.3647(4) 0.1119(2) 0.2679(2) 0.0279(8) Uani 1 1 d . . . . .
C22 C 0.3570(4) 0.0606(3) 0.3347(2) 0.0300(8) Uani 1 1 d . . . . .
C23 C 0.3117(4) -0.0359(3) 0.3265(2) 0.0380(10) Uani 1 1 d . . . . .
H23 H 0.306118 -0.070701 0.371063 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2744(4) -0.0814(3) 0.2521(2) 0.0382(10) Uani 1 1 d . . . . .
H24 H 0.242379 -0.147496 0.246916 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2823(4) -0.0333(3) 0.1848(2) 0.0345(9) Uani 1 1 d . . . . .
C26 C 0.3289(4) 0.0653(3) 0.1953(2) 0.0324(9) Uani 1 1 d . . . . .
H26 H 0.335515 0.100134 0.150758 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2426(4) -0.0815(3) 0.1028(3) 0.0448(11) Uani 1 1 d . . . . .
C28 C 0.1234(6) -0.0432(4) 0.0573(3) 0.0685(15) Uani 1 1 d . . . . .
H28A H 0.098073 -0.074290 0.004700 0.103 Uiso 1 1 calc R U . . .
H28B H 0.041031 -0.055335 0.083975 0.103 Uiso 1 1 calc R U . . .
H28C H 0.155230 0.024293 0.054293 0.103 Uiso 1 1 calc R U . . .
C29 C 0.1894(5) -0.1876(3) 0.1029(3) 0.0636(14) Uani 1 1 d . . . . .
H29A H 0.165269 -0.215414 0.049161 0.095 Uiso 1 1 calc R U . . .
H29B H 0.263281 -0.214524 0.131069 0.095 Uiso 1 1 calc R U . . .
H29C H 0.105664 -0.200673 0.128365 0.095 Uiso 1 1 calc R U . . .
C30 C 0.3702(5) -0.0628(4) 0.0605(3) 0.0650(14) Uani 1 1 d . . . . .
H30A H 0.343919 -0.093931 0.007917 0.098 Uiso 1 1 calc R U . . .
H30B H 0.401865 0.004730 0.057308 0.098 Uiso 1 1 calc R U . . .
H30C H 0.446483 -0.087147 0.089112 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6845(4) 0.4624(2) 0.2145(2) 0.0258(8) Uani 1 1 d . . . . .
C32 C 0.8053(4) 0.4975(2) 0.2706(2) 0.0275(8) Uani 1 1 d . . . . .
C33 C 0.8728(4) 0.5903(3) 0.2711(2) 0.0373(9) Uani 1 1 d . . . . .
H33 H 0.956060 0.614684 0.307287 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8202(4) 0.6483(3) 0.2192(2) 0.0356(9) Uani 1 1 d . . . . .
H34 H 0.867220 0.712283 0.221827 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7018(4) 0.6162(2) 0.1637(2) 0.0291(8) Uani 1 1 d . . . . .
C36 C 0.6346(4) 0.5221(2) 0.1634(2) 0.0285(8) Uani 1 1 d . . . . .
H36 H 0.551713 0.498087 0.126821 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6426(4) 0.6801(3) 0.1066(2) 0.0384(10) Uani 1 1 d . . . . .
C38 C 0.5202(7) 0.7095(5) 0.1372(4) 0.096(2) Uani 1 1 d . . . . .
H38A H 0.553329 0.742619 0.188799 0.144 Uiso 1 1 calc R U . . .
H38B H 0.481496 0.750867 0.101666 0.144 Uiso 1 1 calc R U . . .
H38C H 0.446893 0.653834 0.141039 0.144 Uiso 1 1 calc R U . . .
C39 C 0.7525(7) 0.7665(4) 0.0957(4) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.790369 0.801463 0.146170 0.138 Uiso 1 1 calc R U . . .
H39B H 0.828954 0.747456 0.073416 0.138 Uiso 1 1 calc R U . . .
H39C H 0.708892 0.806275 0.060532 0.138 Uiso 1 1 calc R U . . .
C40 C 0.5882(7) 0.6294(4) 0.0273(3) 0.0747(17) Uani 1 1 d . . . . .
H40A H 0.665731 0.609831 0.006415 0.112 Uiso 1 1 calc R U . . .
H40B H 0.514550 0.574184 0.031662 0.112 Uiso 1 1 calc R U . . .
H40C H 0.549153 0.671217 -0.007711 0.112 Uiso 1 1 calc R U . . .
C41 C 0.7634(4) 0.3372(3) 0.3113(2) 0.0283(8) Uani 1 1 d . . . . .
C42 C 0.8474(4) 0.4287(3) 0.3239(2) 0.0306(8) Uani 1 1 d . . . . .
C43 C 0.9611(4) 0.4468(3) 0.3842(2) 0.0422(10) Uani 1 1 d . . . . .
H43 H 1.019526 0.507868 0.393983 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9894(4) 0.3765(3) 0.4298(2) 0.0425(10) Uani 1 1 d . . . . .
H44 H 1.067851 0.390932 0.470513 0.051 Uiso 1 1 calc R U . . .
C45 C 0.9084(4) 0.2854(3) 0.4190(2) 0.0346(9) Uani 1 1 d . . . . .
C46 C 0.7949(4) 0.2676(3) 0.3582(2) 0.0297(8) Uani 1 1 d . . . . .
H46 H 0.737488 0.206248 0.348519 0.036 Uiso 1 1 calc R U . . .
C47 C 0.9445(4) 0.2090(3) 0.4704(2) 0.0379(10) Uani 1 1 d . . . . .
C48 C 0.8240(5) 0.1246(4) 0.4638(3) 0.0806(19) Uani 1 1 d . . . . .
H48A H 0.740365 0.143927 0.477094 0.121 Uiso 1 1 calc R U . . .
H48B H 0.803506 0.095929 0.410333 0.121 Uiso 1 1 calc R U . . .
H48C H 0.849901 0.079121 0.499523 0.121 Uiso 1 1 calc R U . . .
C49 C 1.0737(6) 0.1796(4) 0.4499(3) 0.0794(18) Uani 1 1 d . . . . .
H49A H 1.151740 0.234577 0.454297 0.119 Uiso 1 1 calc R U . . .
H49B H 1.099872 0.134199 0.485669 0.119 Uiso 1 1 calc R U . . .
H49C H 1.053477 0.151006 0.396479 0.119 Uiso 1 1 calc R U . . .
C50 C 0.9745(8) 0.2466(5) 0.5556(3) 0.100(2) Uani 1 1 d . . . . .
H50A H 1.052439 0.301788 0.563080 0.149 Uiso 1 1 calc R U . . .
H50B H 0.890186 0.263789 0.570164 0.149 Uiso 1 1 calc R U . . .
H50C H 1.000055 0.198206 0.588328 0.149 Uiso 1 1 calc R U . . .
C51 C 0.8340(5) 0.0469(4) 0.2091(3) 0.0638(14) Uani 1 1 d . . . . .
H51 H 0.852313 0.093887 0.173800 0.077 Uiso 1 1 calc R U . . .
C52 C 0.7015(5) 0.0192(3) 0.2271(3) 0.0586(13) Uani 1 1 d . . . . .
H52 H 0.628074 0.047480 0.204937 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6749(5) -0.0487(4) 0.2767(3) 0.0669(15) Uani 1 1 d . . . . .
H53 H 0.582446 -0.068357 0.288563 0.080 Uiso 1 1 calc R U . . .
C54 C 0.7797(5) -0.0892(4) 0.3098(3) 0.0670(15) Uani 1 1 d . . . . .
H54 H 0.760729 -0.136506 0.344783 0.080 Uiso 1 1 calc R U . . .
C55 C 0.9126(5) -0.0609(3) 0.2921(3) 0.0564(13) Uani 1 1 d . . . . .
H55 H 0.985791 -0.088980 0.314876 0.068 Uiso 1 1 calc R U . . .
C56 C 0.9410(5) 0.0068(3) 0.2422(3) 0.0564(13) Uani 1 1 d . . . . .
H56 H 1.033483 0.026243 0.230237 0.068 Uiso 1 1 calc R U . . .
C61 C 1.0664(8) 0.5636(4) 0.0603(3) 0.085(2) Uani 1 1 d D . . . .
H61 H 1.112472 0.608015 0.102307 0.102 Uiso 1 1 calc R U . . .
C62 C 0.9364(8) 0.5090(5) 0.0639(4) 0.0803(19) Uani 1 1 d D . . . .
H62 H 0.892702 0.515388 0.108379 0.096 Uiso 1 1 calc R U . . .
C63 C 0.8696(5) 0.4454(5) 0.0036(5) 0.086(2) Uani 1 1 d D . . . .
H63 H 0.779262 0.407525 0.005793 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C41 1.856(4) . ?
Si1 C31 1.863(3) . ?
Si1 C1 1.877(4) . ?
Si1 Cl1 2.0780(14) . ?
B1 C1 1.550(5) . ?
B1 C11 1.568(6) . ?
B1 C21 1.589(5) . ?
C1 C2 1.527(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.546(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.510(6) . ?
C3 C4 1.521(6) . ?
C3 C6 1.529(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.382(5) . ?
C11 C12 1.414(5) . ?
C12 C13 1.370(5) . ?
C12 C22 1.490(5) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(5) . ?
C15 C17 1.528(5) . ?
C16 H16 0.9500 . ?
C17 C20 1.516(6) . ?
C17 C19 1.523(6) . ?
C17 C18 1.539(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.374(5) . ?
C21 C22 1.416(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.395(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(5) . ?
C25 C27 1.526(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.529(6) . ?
C27 C29 1.533(6) . ?
C27 C28 1.538(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.387(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.382(5) . ?
C32 C42 1.484(5) . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(5) . ?
C35 C37 1.534(5) . ?
C36 H36 0.9500 . ?
C37 C40 1.509(6) . ?
C37 C38 1.519(6) . ?
C37 C39 1.520(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.392(5) . ?
C41 C42 1.408(5) . ?
C42 C43 1.391(5) . ?
C43 C44 1.378(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(5) . ?
C45 C47 1.532(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.510(6) . ?
C47 C49 1.510(6) . ?
C47 C50 1.526(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.367(7) . ?
C51 C56 1.380(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.356(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.360(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.370(4) . ?
C61 C63 1.371(4) 2_765 ?
C61 H61 0.9500 . ?
C62 C63 1.365(4) . ?
C62 H62 0.9500 . ?
C63 H63 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
C41 Si1 C31 93.30(16) . . ?
C41 Si1 C1 117.11(16) . . ?
C31 Si1 C1 113.75(16) . . ?
C41 Si1 Cl1 111.45(12) . . ?
C31 Si1 Cl1 111.77(12) . . ?
C1 Si1 Cl1 108.82(13) . . ?
C1 B1 C11 126.7(3) . . ?
C1 B1 C21 130.2(3) . . ?
C11 B1 C21 103.1(3) . . ?
C2 C1 B1 117.8(3) . . ?
C2 C1 Si1 111.3(2) . . ?
B1 C1 Si1 109.8(2) . . ?
C2 C1 H1 105.7 . . ?
B1 C1 H1 105.7 . . ?
Si1 C1 H1 105.7 . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C5 C3 C4 108.5(4) . . ?
C5 C3 C6 108.8(4) . . ?
C4 C3 C6 110.0(4) . . ?
C5 C3 C2 111.8(4) . . ?
C4 C3 C2 111.4(3) . . ?
C6 C3 C2 106.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 B1 131.9(3) . . ?
C12 C11 B1 108.9(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 C22 130.0(3) . . ?
C11 C12 C22 109.4(3) . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 116.5(4) . . ?
C14 C15 C17 121.7(3) . . ?
C16 C15 C17 121.7(3) . . ?
C11 C16 C15 121.9(4) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C20 C17 C19 109.3(4) . . ?
C20 C17 C15 109.1(4) . . ?
C19 C17 C15 110.6(3) . . ?
C20 C17 C18 108.8(4) . . ?
C19 C17 C18 107.3(4) . . ?
C15 C17 C18 111.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 B1 133.2(3) . . ?
C22 C21 B1 107.1(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 C12 128.8(3) . . ?
C21 C22 C12 111.2(3) . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 116.9(4) . . ?
C24 C25 C27 123.4(3) . . ?
C26 C25 C27 119.7(4) . . ?
C21 C26 C25 121.9(4) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C27 C30 109.9(3) . . ?
C25 C27 C29 112.4(4) . . ?
C30 C27 C29 108.6(4) . . ?
C25 C27 C28 109.6(3) . . ?
C30 C27 C28 109.0(4) . . ?
C29 C27 C28 107.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.5(3) . . ?
C36 C31 Si1 132.7(3) . . ?
C32 C31 Si1 107.8(2) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 C42 126.3(3) . . ?
C31 C32 C42 115.2(3) . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 116.6(3) . . ?
C34 C35 C37 122.5(3) . . ?
C36 C35 C37 120.8(3) . . ?
C31 C36 C35 122.4(3) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C40 C37 C38 108.2(5) . . ?
C40 C37 C39 107.1(4) . . ?
C38 C37 C39 109.7(5) . . ?
C40 C37 C35 111.1(3) . . ?
C38 C37 C35 108.3(3) . . ?
C39 C37 C35 112.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 120.3(3) . . ?
C46 C41 Si1 132.1(3) . . ?
C42 C41 Si1 107.6(3) . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 C32 125.8(3) . . ?
C41 C42 C32 116.1(3) . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 123.1(4) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C46 C45 C44 116.3(3) . . ?
C46 C45 C47 122.3(4) . . ?
C44 C45 C47 121.4(3) . . ?
C41 C46 C45 122.0(4) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C48 C47 C49 109.7(4) . . ?
C48 C47 C50 106.2(4) . . ?
C49 C47 C50 108.7(4) . . ?
C48 C47 C45 112.3(3) . . ?
C49 C47 C45 110.2(3) . . ?
C50 C47 C45 109.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 120.1(5) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.7(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 119.3(5) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C51 119.2(4) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
C62 C61 C63 120.4(5) . 2_765 ?
C62 C61 H61 119.8 . . ?
C63 C61 H61 119.8 2_765 . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C61 119.6(5) . 2_765 ?
C62 C63 H63 120.2 . . ?
C61 C63 H63 120.2 2_765 . ?

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
C11 B1 C1 C2 -141.6(4) . . . . ?
C21 B1 C1 C2 40.4(5) . . . . ?
C11 B1 C1 Si1 89.6(4) . . . . ?
C21 B1 C1 Si1 -88.4(4) . . . . ?
C41 Si1 C1 C2 -179.4(2) . . . . ?
C31 Si1 C1 C2 73.4(3) . . . . ?
Cl1 Si1 C1 C2 -51.9(3) . . . . ?
C41 Si1 C1 B1 -47.2(3) . . . . ?
C31 Si1 C1 B1 -154.4(3) . . . . ?
Cl1 Si1 C1 B1 80.3(3) . . . . ?
B1 C1 C2 C3 77.5(4) . . . . ?
Si1 C1 C2 C3 -154.4(3) . . . . ?
C1 C2 C3 C5 74.0(4) . . . . ?
C1 C2 C3 C4 -47.7(5) . . . . ?
C1 C2 C3 C6 -167.4(3) . . . . ?
C1 B1 C11 C16 -1.4(6) . . . . ?
C21 B1 C11 C16 177.1(4) . . . . ?
C1 B1 C11 C12 178.6(3) . . . . ?
C21 B1 C11 C12 -2.9(4) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
B1 C11 C12 C13 -178.9(3) . . . . ?
C16 C11 C12 C22 -178.8(3) . . . . ?
B1 C11 C12 C22 1.2(4) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C22 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C13 C14 C15 C17 179.3(4) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
B1 C11 C16 C15 179.9(4) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C17 C15 C16 C11 -179.6(4) . . . . ?
C14 C15 C17 C20 -89.1(5) . . . . ?
C16 C15 C17 C20 90.0(5) . . . . ?
C14 C15 C17 C19 150.7(4) . . . . ?
C16 C15 C17 C19 -30.2(5) . . . . ?
C14 C15 C17 C18 31.2(5) . . . . ?
C16 C15 C17 C18 -149.7(4) . . . . ?
C1 B1 C21 C26 -0.1(7) . . . . ?
C11 B1 C21 C26 -178.5(4) . . . . ?
C1 B1 C21 C22 -178.0(4) . . . . ?
C11 B1 C21 C22 3.6(4) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
B1 C21 C22 C23 177.4(3) . . . . ?
C26 C21 C22 C12 178.6(3) . . . . ?
B1 C21 C22 C12 -3.2(4) . . . . ?
C13 C12 C22 C23 0.9(6) . . . . ?
C11 C12 C22 C23 -179.3(4) . . . . ?
C13 C12 C22 C21 -178.5(4) . . . . ?
C11 C12 C22 C21 1.3(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C12 C22 C23 C24 -179.3(3) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C23 C24 C25 C27 179.8(4) . . . . ?
C22 C21 C26 C25 0.8(5) . . . . ?
B1 C21 C26 C25 -176.8(4) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C27 C25 C26 C21 179.5(3) . . . . ?
C24 C25 C27 C30 -119.4(4) . . . . ?
C26 C25 C27 C30 61.1(5) . . . . ?
C24 C25 C27 C29 1.6(5) . . . . ?
C26 C25 C27 C29 -177.8(4) . . . . ?
C24 C25 C27 C28 120.8(4) . . . . ?
C26 C25 C27 C28 -58.7(5) . . . . ?
C41 Si1 C31 C36 -178.5(4) . . . . ?
C1 Si1 C31 C36 -56.9(4) . . . . ?
Cl1 Si1 C31 C36 66.8(4) . . . . ?
C41 Si1 C31 C32 -0.8(3) . . . . ?
C1 Si1 C31 C32 120.9(2) . . . . ?
Cl1 Si1 C31 C32 -115.4(2) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
Si1 C31 C32 C33 179.9(3) . . . . ?
C36 C31 C32 C42 178.3(3) . . . . ?
Si1 C31 C32 C42 0.2(4) . . . . ?
C31 C32 C33 C34 2.1(6) . . . . ?
C42 C32 C33 C34 -178.2(4) . . . . ?
C32 C33 C34 C35 -1.8(6) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C33 C34 C35 C37 179.6(4) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
Si1 C31 C36 C35 179.3(3) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C37 C35 C36 C31 -179.6(3) . . . . ?
C34 C35 C37 C40 142.3(4) . . . . ?
C36 C35 C37 C40 -39.6(5) . . . . ?
C34 C35 C37 C38 -99.1(5) . . . . ?
C36 C35 C37 C38 79.0(5) . . . . ?
C34 C35 C37 C39 22.3(6) . . . . ?
C36 C35 C37 C39 -159.6(4) . . . . ?
C31 Si1 C41 C46 179.9(4) . . . . ?
C1 Si1 C41 C46 61.1(4) . . . . ?
Cl1 Si1 C41 C46 -65.1(4) . . . . ?
C31 Si1 C41 C42 1.2(3) . . . . ?
C1 Si1 C41 C42 -117.7(3) . . . . ?
Cl1 Si1 C41 C42 116.1(2) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
Si1 C41 C42 C43 178.7(3) . . . . ?
C46 C41 C42 C32 179.7(3) . . . . ?
Si1 C41 C42 C32 -1.3(4) . . . . ?
C33 C32 C42 C43 1.1(6) . . . . ?
C31 C32 C42 C43 -179.2(4) . . . . ?
C33 C32 C42 C41 -178.9(4) . . . . ?
C31 C32 C42 C41 0.8(5) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C32 C42 C43 C44 -180.0(4) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C43 C44 C45 C47 179.3(4) . . . . ?
C42 C41 C46 C45 0.5(6) . . . . ?
Si1 C41 C46 C45 -178.1(3) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C47 C45 C46 C41 -179.5(3) . . . . ?
C46 C45 C47 C48 -16.7(6) . . . . ?
C44 C45 C47 C48 164.4(4) . . . . ?
C46 C45 C47 C49 105.9(5) . . . . ?
C44 C45 C47 C49 -73.0(5) . . . . ?
C46 C45 C47 C50 -134.5(5) . . . . ?
C44 C45 C47 C50 46.6(6) . . . . ?
C56 C51 C52 C53 -0.9(8) . . . . ?
C51 C52 C53 C54 0.8(8) . . . . ?
C52 C53 C54 C55 -0.4(9) . . . . ?
C53 C54 C55 C56 0.1(8) . . . . ?
C54 C55 C56 C51 -0.2(8) . . . . ?
C52 C51 C56 C55 0.6(8) . . . . ?
C63 C61 C62 C63 -0.2(9) 2_765 . . . ?
C61 C62 C63 C61 0.2(9) . . . 2_765 ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.059

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3257_revised_by_AVirovets
_database_code_depnum_ccdc_archive 'CCDC 2247221'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3257_revised_by_AVirovets 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 B Cl Si'
_chemical_formula_sum            'C38 H44 B Cl Si'
_chemical_formula_weight         575.08

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'
Si Si 0.0817 0.0704 '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                   9.6488(4)
_cell_length_b                   12.5511(5)
_cell_length_c                   27.8590(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.072(4)
_cell_angle_gamma                90
_cell_volume                     3354.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7349
_cell_measurement_theta_min      4.1120
_cell_measurement_theta_max      25.8700

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_T_min  0.76523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            38252
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.880
_diffrn_reflns_theta_max         26.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6600
_reflns_number_gt                4728
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0530P)²+0.5942P] 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         6600
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Si1 Si 0.34323(6) 0.46399(4) 0.23331(2) 0.02529(15) Uani 1 1 d . . . . .
Cl1 Cl 0.30205(6) 0.55086(5) 0.29407(2) 0.04075(16) Uani 1 1 d . . . . .
B1 B 0.1848(2) 0.42502(18) 0.12158(8) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.1138(2) 0.38971(15) 0.16740(7) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.1753(2) 0.40049(16) 0.21259(7) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.125712 0.371488 0.237225 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0306(2) 0.33557(17) 0.15630(7) 0.0301(5) Uani 1 1 d . . . . .
C4 C -0.0844(3) 0.2881(2) 0.20115(9) 0.0538(7) Uani 1 1 d . . . . .
H4A H -0.096201 0.344868 0.224511 0.081 Uiso 1 1 calc R U . . .
H4B H -0.017326 0.235592 0.215647 0.081 Uiso 1 1 calc R U . . .
H4C H -0.174264 0.253197 0.192133 0.081 Uiso 1 1 calc R U . . .
C5 C -0.0188(3) 0.2474(2) 0.11924(9) 0.0461(6) Uani 1 1 d . . . . .
H5A H 0.012463 0.277945 0.089850 0.069 Uiso 1 1 calc R U . . .
H5B H -0.109929 0.213598 0.111493 0.069 Uiso 1 1 calc R U . . .
H5C H 0.048811 0.194049 0.132588 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1360(2) 0.4179(2) 0.13464(11) 0.0518(7) Uani 1 1 d . . . . .
H6A H -0.105435 0.446234 0.104733 0.078 Uiso 1 1 calc R U . . .
H6B H -0.142840 0.476116 0.157701 0.078 Uiso 1 1 calc R U . . .
H6C H -0.227453 0.384004 0.127610 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1591(2) 0.52535(15) 0.08844(7) 0.0250(4) Uani 1 1 d . . . . .
C12 C 0.2371(2) 0.51259(16) 0.04862(7) 0.0251(4) Uani 1 1 d . . . . .
C13 C 0.2292(2) 0.58779(17) 0.01248(7) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.280343 0.578973 -0.014562 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1447(2) 0.67741(17) 0.01613(7) 0.0325(5) Uani 1 1 d . . . . .
H14 H 0.139690 0.729073 -0.008910 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0679(2) 0.69382(16) 0.05490(7) 0.0283(5) Uani 1 1 d . . . . .
C16 C 0.0781(2) 0.61552(16) 0.09118(7) 0.0286(5) Uani 1 1 d . . . . .
H16 H 0.027704 0.624845 0.118391 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0241(2) 0.79210(17) 0.05925(8) 0.0336(5) Uani 1 1 d . . . . .
C18 C -0.0451(4) 0.8558(2) 0.01247(11) 0.0776(11) Uani 1 1 d . . . . .
H18A H -0.089221 0.810511 -0.013433 0.116 Uiso 1 1 calc R U . . .
H18B H 0.045465 0.880510 0.003897 0.116 Uiso 1 1 calc R U . . .
H18C H -0.104925 0.917360 0.016868 0.116 Uiso 1 1 calc R U . . .
C19 C -0.1684(2) 0.7575(2) 0.07148(10) 0.0491(6) Uani 1 1 d . . . . .
H19A H -0.159052 0.718823 0.102220 0.074 Uiso 1 1 calc R U . . .
H19B H -0.211503 0.710904 0.045885 0.074 Uiso 1 1 calc R U . . .
H19C H -0.226985 0.820520 0.074172 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0421(3) 0.8620(2) 0.10036(12) 0.0624(8) Uani 1 1 d . . . . .
H20A H 0.053281 0.820475 0.130318 0.094 Uiso 1 1 calc R U . . .
H20B H -0.018148 0.923477 0.104436 0.094 Uiso 1 1 calc R U . . .
H20C H 0.133476 0.886753 0.092692 0.094 Uiso 1 1 calc R U . . .
C21 C 0.2910(2) 0.35672(15) 0.09549(7) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.3188(2) 0.41221(16) 0.05347(7) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.4130(2) 0.37090(17) 0.02433(7) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.434091 0.408637 -0.003548 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4768(2) 0.27337(16) 0.03620(7) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.541584 0.245728 0.016011 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4489(2) 0.21508(16) 0.07654(7) 0.0269(4) Uani 1 1 d . . . . .
C26 C 0.3546(2) 0.25983(15) 0.10620(7) 0.0268(4) Uani 1 1 d . . . . .
H26 H 0.334267 0.222412 0.134260 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5108(2) 0.10475(17) 0.08826(8) 0.0330(5) Uani 1 1 d . . . . .
C28 C 0.3924(3) 0.02297(18) 0.08201(10) 0.0455(6) Uani 1 1 d . . . . .
H28A H 0.430493 -0.048692 0.088168 0.068 Uiso 1 1 calc R U . . .
H28B H 0.346259 0.026739 0.048980 0.068 Uiso 1 1 calc R U . . .
H28C H 0.324594 0.038555 0.104894 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5786(3) 0.1013(2) 0.14062(9) 0.0527(7) Uani 1 1 d . . . . .
H29A H 0.621691 0.031384 0.147218 0.079 Uiso 1 1 calc R U . . .
H29B H 0.507394 0.113436 0.162621 0.079 Uiso 1 1 calc R U . . .
H29C H 0.650081 0.156873 0.145443 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6213(3) 0.07415(19) 0.05498(10) 0.0472(6) Uani 1 1 d . . . . .
H30A H 0.659076 0.003655 0.064071 0.071 Uiso 1 1 calc R U . . .
H30B H 0.696685 0.126818 0.058157 0.071 Uiso 1 1 calc R U . . .
H30C H 0.578698 0.072428 0.021458 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4808(2) 0.36638(16) 0.25522(7) 0.0272(4) Uani 1 1 d . . . . .
C32 C 0.6085(2) 0.39930(18) 0.27874(8) 0.0359(5) Uani 1 1 d . . . . .
H32 H 0.627321 0.473200 0.282938 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7080(2) 0.3254(2) 0.29602(8) 0.0435(6) Uani 1 1 d . . . . .
H33 H 0.794386 0.348996 0.312008 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6829(3) 0.2185(2) 0.29023(8) 0.0441(6) Uani 1 1 d . . . . .
H34 H 0.751635 0.168314 0.302214 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5582(3) 0.18402(19) 0.26710(9) 0.0438(6) Uani 1 1 d . . . . .
H35 H 0.540830 0.109892 0.263034 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4576(2) 0.25741(17) 0.24964(8) 0.0335(5) Uani 1 1 d . . . . .
H36 H 0.371669 0.232896 0.233652 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4070(2) 0.55881(16) 0.18926(7) 0.0275(5) Uani 1 1 d . . . . .
C42 C 0.3552(2) 0.66269(17) 0.18373(8) 0.0363(5) Uani 1 1 d . . . . .
H42 H 0.290261 0.687750 0.204474 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3973(3) 0.72976(18) 0.14835(9) 0.0431(6) Uani 1 1 d . . . . .
H43 H 0.361444 0.800184 0.145165 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4910(2) 0.69436(19) 0.11789(9) 0.0412(6) Uani 1 1 d . . . . .
H44 H 0.518820 0.740133 0.093503 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5445(2) 0.59234(18) 0.12276(8) 0.0356(5) Uani 1 1 d . . . . .
H45 H 0.609506 0.568065 0.101844 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5032(2) 0.52547(17) 0.15826(7) 0.0301(5) Uani 1 1 d . . . . .
H46 H 0.541105 0.455663 0.161555 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.843(2) . ?
Si1 C41 1.860(2) . ?
Si1 C31 1.861(2) . ?
Si1 Cl1 2.0866(8) . ?
B1 C11 1.566(3) . ?
B1 C21 1.572(3) . ?
B1 C1 1.574(3) . ?
C1 C2 1.341(3) . ?
C1 C3 1.552(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.524(3) . ?
C3 C5 1.526(3) . ?
C3 C6 1.528(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.382(3) . ?
C11 C12 1.414(3) . ?
C12 C13 1.376(3) . ?
C12 C22 1.485(3) . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(3) . ?
C15 C17 1.532(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.524(3) . ?
C17 C20 1.528(3) . ?
C17 C19 1.531(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.380(3) . ?
C21 C22 1.412(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(3) . ?
C25 C27 1.530(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.532(3) . ?
C27 C30 1.534(3) . ?
C27 C29 1.535(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.392(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.397(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 H46 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
C2 Si1 C41 114.28(9) . . ?
C2 Si1 C31 113.01(9) . . ?
C41 Si1 C31 111.30(9) . . ?
C2 Si1 Cl1 104.11(7) . . ?
C41 Si1 Cl1 107.79(7) . . ?
C31 Si1 Cl1 105.56(7) . . ?
C11 B1 C21 103.65(16) . . ?
C11 B1 C1 130.50(18) . . ?
C21 B1 C1 125.58(18) . . ?
C2 C1 C3 122.02(17) . . ?
C2 C1 B1 123.07(18) . . ?
C3 C1 B1 114.83(16) . . ?
C1 C2 Si1 128.69(15) . . ?
C1 C2 H2 115.7 . . ?
Si1 C2 H2 115.7 . . ?
C4 C3 C5 109.10(19) . . ?
C4 C3 C6 108.5(2) . . ?
C5 C3 C6 108.5(2) . . ?
C4 C3 C1 112.62(18) . . ?
C5 C3 C1 108.81(17) . . ?
C6 C3 C1 109.21(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 119.15(18) . . ?
C16 C11 B1 132.92(18) . . ?
C12 C11 B1 107.92(17) . . ?
C13 C12 C11 120.23(18) . . ?
C13 C12 C22 129.51(18) . . ?
C11 C12 C22 110.26(16) . . ?
C12 C13 C14 119.07(18) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 122.60(19) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 116.95(19) . . ?
C14 C15 C17 122.85(18) . . ?
C16 C15 C17 120.20(18) . . ?
C11 C16 C15 121.97(18) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C20 110.3(2) . . ?
C18 C17 C19 107.3(2) . . ?
C20 C17 C19 108.3(2) . . ?
C18 C17 C15 112.36(19) . . ?
C20 C17 C15 108.76(19) . . ?
C19 C17 C15 109.71(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.61(18) . . ?
C26 C21 B1 132.63(18) . . ?
C22 C21 B1 107.76(17) . . ?
C23 C22 C21 119.79(19) . . ?
C23 C22 C12 129.86(18) . . ?
C21 C22 C12 110.35(16) . . ?
C22 C23 C24 119.42(18) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 122.37(19) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.14(18) . . ?
C24 C25 C27 122.96(18) . . ?
C26 C25 C27 119.84(18) . . ?
C21 C26 C25 121.63(18) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C27 C28 108.20(18) . . ?
C25 C27 C30 112.24(18) . . ?
C28 C27 C30 108.74(18) . . ?
C25 C27 C29 110.25(18) . . ?
C28 C27 C29 109.1(2) . . ?
C30 C27 C29 108.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.8(2) . . ?
C36 C31 Si1 120.64(16) . . ?
C32 C31 Si1 121.52(16) . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C46 C41 C42 117.64(19) . . ?
C46 C41 Si1 120.26(15) . . ?
C42 C41 Si1 121.98(16) . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.3(2) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?

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
C11 B1 C1 C2 -103.2(3) . . . . ?
C21 B1 C1 C2 83.8(3) . . . . ?
C11 B1 C1 C3 79.9(3) . . . . ?
C21 B1 C1 C3 -93.1(2) . . . . ?
C3 C1 C2 Si1 -178.69(15) . . . . ?
B1 C1 C2 Si1 4.6(3) . . . . ?
C41 Si1 C2 C1 20.2(2) . . . . ?
C31 Si1 C2 C1 -108.4(2) . . . . ?
Cl1 Si1 C2 C1 137.57(18) . . . . ?
C2 C1 C3 C4 -5.7(3) . . . . ?
B1 C1 C3 C4 171.3(2) . . . . ?
C2 C1 C3 C5 -126.7(2) . . . . ?
B1 C1 C3 C5 50.2(2) . . . . ?
C2 C1 C3 C6 115.0(2) . . . . ?
B1 C1 C3 C6 -68.1(2) . . . . ?
C21 B1 C11 C16 -179.5(2) . . . . ?
C1 B1 C11 C16 6.3(4) . . . . ?
C21 B1 C11 C12 1.6(2) . . . . ?
C1 B1 C11 C12 -172.6(2) . . . . ?
C16 C11 C12 C13 -1.7(3) . . . . ?
B1 C11 C12 C13 177.34(18) . . . . ?
C16 C11 C12 C22 178.61(18) . . . . ?
B1 C11 C12 C22 -2.4(2) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C22 C12 C13 C14 -179.5(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C14 C15 C17 179.6(2) . . . . ?
C12 C11 C16 C15 1.6(3) . . . . ?
B1 C11 C16 C15 -177.1(2) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C17 C15 C16 C11 179.53(19) . . . . ?
C14 C15 C17 C18 11.9(3) . . . . ?
C16 C15 C17 C18 -168.4(2) . . . . ?
C14 C15 C17 C20 -110.5(2) . . . . ?
C16 C15 C17 C20 69.1(3) . . . . ?
C14 C15 C17 C19 131.2(2) . . . . ?
C16 C15 C17 C19 -49.1(3) . . . . ?
C11 B1 C21 C26 180.0(2) . . . . ?
C1 B1 C21 C26 -5.4(4) . . . . ?
C11 B1 C21 C22 -0.3(2) . . . . ?
C1 B1 C21 C22 174.25(19) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
B1 C21 C22 C23 178.10(18) . . . . ?
C26 C21 C22 C12 178.67(18) . . . . ?
B1 C21 C22 C12 -1.1(2) . . . . ?
C13 C12 C22 C23 3.5(4) . . . . ?
C11 C12 C22 C23 -176.8(2) . . . . ?
C13 C12 C22 C21 -177.4(2) . . . . ?
C11 C12 C22 C21 2.2(2) . . . . ?
C21 C22 C23 C24 1.6(3) . . . . ?
C12 C22 C23 C24 -179.4(2) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C23 C24 C25 C27 176.0(2) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
B1 C21 C26 C25 -179.4(2) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C27 C25 C26 C21 -176.66(19) . . . . ?
C24 C25 C27 C28 -111.8(2) . . . . ?
C26 C25 C27 C28 65.5(2) . . . . ?
C24 C25 C27 C30 8.2(3) . . . . ?
C26 C25 C27 C30 -174.52(19) . . . . ?
C24 C25 C27 C29 129.0(2) . . . . ?
C26 C25 C27 C29 -53.7(3) . . . . ?
C2 Si1 C31 C36 7.7(2) . . . . ?
C41 Si1 C31 C36 -122.45(17) . . . . ?
Cl1 Si1 C31 C36 120.87(16) . . . . ?
C2 Si1 C31 C32 -170.64(16) . . . . ?
C41 Si1 C31 C32 59.18(19) . . . . ?
Cl1 Si1 C31 C32 -57.50(17) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
Si1 C31 C32 C33 178.13(17) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
Si1 C31 C36 C35 -178.18(17) . . . . ?
C2 Si1 C41 C46 -96.50(17) . . . . ?
C31 Si1 C41 C46 33.00(19) . . . . ?
Cl1 Si1 C41 C46 148.32(15) . . . . ?
C2 Si1 C41 C42 79.48(19) . . . . ?
C31 Si1 C41 C42 -151.02(17) . . . . ?
Cl1 Si1 C41 C42 -35.70(19) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
Si1 C41 C42 C43 -175.55(18) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C45 C46 C41 0.5(3) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
Si1 C41 C46 C45 175.23(16) . . . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.049


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_wa3340
_database_code_depnum_ccdc_archive 'CCDC 2247216'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3340              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         35 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H61 B O Si, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H77 B O3 Si'
_chemical_formula_weight         813.05

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'
Si Si 0.0817 0.0704 '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                   17.8000(7)
_cell_length_b                   14.6788(5)
_cell_length_c                   19.2967(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.263(3)
_cell_angle_gamma                90
_cell_volume                     5011.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6941
_cell_measurement_theta_min      4.2470
_cell_measurement_theta_max      27.7860

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.70889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            49839
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9473
_reflns_number_gt                4615
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9473
_refine_ls_number_parameters     547
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.886
_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
Si1 Si 0.62366(5) 0.68661(6) 0.58880(5) 0.0373(2) Uani 1 1 d . . . . .
H1 H 0.5999(15) 0.5699(17) 0.5733(14) 0.037 Uiso 1 1 d . U . . .
C1 C 0.67380(16) 0.7083(2) 0.67737(15) 0.0403(8) Uani 1 1 d . . . . .
H1A H 0.671137 0.774079 0.688160 0.048 Uiso 1 1 calc R U . . .
H1B H 0.648073 0.674567 0.712428 0.048 Uiso 1 1 calc R U . . .
C2 C 0.75770(16) 0.6785(2) 0.68254(15) 0.0366(7) Uani 1 1 d . . . . .
H2A H 0.784450 0.721472 0.654190 0.044 Uiso 1 1 calc R U . . .
H2B H 0.759553 0.617856 0.660387 0.044 Uiso 1 1 calc R U . . .
C111 C 0.53566(16) 0.75452(19) 0.56447(14) 0.0328(7) Uani 1 1 d . . . . .
C112 C 0.54543(16) 0.80829(19) 0.50562(14) 0.0335(7) Uani 1 1 d . . . . .
C113 C 0.48779(18) 0.8665(2) 0.47981(16) 0.0439(8) Uani 1 1 d . . . . .
H113 H 0.493925 0.903597 0.440490 0.053 Uiso 1 1 calc R U . . .
C114 C 0.42177(18) 0.8710(2) 0.51059(16) 0.0421(8) Uani 1 1 d . . . . .
H114 H 0.383049 0.911197 0.491655 0.051 Uiso 1 1 calc R U . . .
C115 C 0.40966(16) 0.8187(2) 0.56846(15) 0.0352(7) Uani 1 1 d . . . . .
C116 C 0.46839(16) 0.7612(2) 0.59470(15) 0.0355(7) Uani 1 1 d . . . . .
H116 H 0.462232 0.725362 0.634666 0.043 Uiso 1 1 calc R U . . .
C117 C 0.33450(17) 0.8235(2) 0.59949(16) 0.0417(8) Uani 1 1 d . . . . .
C118 C 0.3381(2) 0.7775(3) 0.67105(19) 0.0693(12) Uani 1 1 d . . . . .
H11D H 0.289522 0.785130 0.689932 0.104 Uiso 1 1 calc R U . . .
H11E H 0.378272 0.805518 0.702753 0.104 Uiso 1 1 calc R U . . .
H11F H 0.348651 0.712423 0.666226 0.104 Uiso 1 1 calc R U . . .
C119 C 0.3108(2) 0.9230(3) 0.6096(2) 0.0632(10) Uani 1 1 d . . . . .
H11A H 0.306106 0.954549 0.564570 0.095 Uiso 1 1 calc R U . . .
H11B H 0.349068 0.953579 0.641869 0.095 Uiso 1 1 calc R U . . .
H11C H 0.262051 0.924384 0.628835 0.095 Uiso 1 1 calc R U . . .
C120 C 0.27340(18) 0.7773(2) 0.54959(18) 0.0516(9) Uani 1 1 d . . . . .
H12A H 0.225134 0.779154 0.569600 0.077 Uiso 1 1 calc R U . . .
H12B H 0.287642 0.713807 0.542395 0.077 Uiso 1 1 calc R U . . .
H12C H 0.268289 0.809438 0.504796 0.077 Uiso 1 1 calc R U . . .
C121 C 0.67000(17) 0.73557(19) 0.51423(15) 0.0348(7) Uani 1 1 d . . . . .
C122 C 0.61965(17) 0.7967(2) 0.47721(15) 0.0367(7) Uani 1 1 d . . . . .
C123 C 0.64118(19) 0.8408(2) 0.41907(17) 0.0500(9) Uani 1 1 d . . . . .
H123 H 0.607487 0.882267 0.393897 0.060 Uiso 1 1 calc R U . . .
C124 C 0.7110(2) 0.8248(3) 0.39776(16) 0.0543(9) Uani 1 1 d . . . . .
H124 H 0.724700 0.856467 0.358087 0.065 Uiso 1 1 calc R U . . .
C125 C 0.76254(19) 0.7641(2) 0.43183(16) 0.0435(8) Uani 1 1 d . . . . .
C126 C 0.73994(18) 0.7198(2) 0.49107(15) 0.0398(8) Uani 1 1 d . . . . .
H126 H 0.773623 0.677967 0.515818 0.048 Uiso 1 1 calc R U . . .
C127 C 0.8385(2) 0.7413(2) 0.40547(17) 0.0524(9) Uani 1 1 d . . . . .
C128 C 0.8320(2) 0.6479(3) 0.3703(2) 0.0748(13) Uani 1 1 d . . . . .
H12G H 0.879575 0.633425 0.351415 0.112 Uiso 1 1 calc R U . . .
H12H H 0.790726 0.648822 0.332298 0.112 Uiso 1 1 calc R U . . .
H12I H 0.821708 0.601540 0.404533 0.112 Uiso 1 1 calc R U . . .
C129 C 0.9023(2) 0.7405(3) 0.46501(19) 0.0643(11) Uani 1 1 d . . . . .
H12D H 0.950675 0.731046 0.446131 0.096 Uiso 1 1 calc R U . . .
H12E H 0.893959 0.691029 0.497404 0.096 Uiso 1 1 calc R U . . .
H12F H 0.903423 0.798861 0.489744 0.096 Uiso 1 1 calc R U . . .
C130 C 0.8603(2) 0.8111(3) 0.35104(19) 0.0651(11) Uani 1 1 d . . . . .
H13A H 0.861741 0.872317 0.371352 0.098 Uiso 1 1 calc R U . . .
H13B H 0.822822 0.809335 0.309911 0.098 Uiso 1 1 calc R U . . .
H13C H 0.910226 0.795762 0.337371 0.098 Uiso 1 1 calc R U . . .
O1 O 0.80321(11) 0.77169(13) 0.79534(10) 0.0363(5) Uani 1 1 d . . . . .
C1T C 0.8229(2) 0.8537(2) 0.75684(18) 0.0516(9) Uani 1 1 d . . . . .
H1TA H 0.778642 0.875844 0.725898 0.062 Uiso 1 1 calc R U . . .
H1TB H 0.864530 0.840517 0.728250 0.062 Uiso 1 1 calc R U . . .
C2T C 0.8467(3) 0.9217(3) 0.8113(2) 0.0827(14) Uani 1 1 d . . . . .
H2TA H 0.802681 0.956227 0.824574 0.099 Uiso 1 1 calc R U . . .
H2TB H 0.883599 0.965006 0.794994 0.099 Uiso 1 1 calc R U . . .
C3T C 0.8819(4) 0.8664(3) 0.8709(3) 0.1050(18) Uani 1 1 d . . . . .
H3TA H 0.936346 0.856899 0.866983 0.126 Uiso 1 1 calc R U . . .
H3TB H 0.876570 0.897507 0.915668 0.126 Uiso 1 1 calc R U . . .
C4T C 0.8412(2) 0.7782(2) 0.86735(17) 0.0494(9) Uani 1 1 d . . . . .
H4TA H 0.877073 0.727083 0.877286 0.059 Uiso 1 1 calc R U . . .
H4TB H 0.803651 0.776606 0.901574 0.059 Uiso 1 1 calc R U . . .
B1 B 0.80480(19) 0.6724(2) 0.75815(18) 0.0324(8) Uani 1 1 d . . . . .
C211 C 0.77587(16) 0.60023(19) 0.81300(14) 0.0303(7) Uani 1 1 d . . . . .
C212 C 0.83326(15) 0.53620(18) 0.83177(13) 0.0270(6) Uani 1 1 d . . . . .
C213 C 0.82179(16) 0.46706(18) 0.87895(14) 0.0291(6) Uani 1 1 d . . . . .
H213 H 0.860586 0.423903 0.891830 0.035 Uiso 1 1 calc R U . . .
C214 C 0.75361(16) 0.46159(18) 0.90693(14) 0.0320(7) Uani 1 1 d . . . . .
H214 H 0.746188 0.413718 0.938605 0.038 Uiso 1 1 calc R U . . .
C215 C 0.69519(16) 0.52429(19) 0.89009(14) 0.0306(7) Uani 1 1 d . . . . .
C216 C 0.70840(16) 0.59331(19) 0.84271(14) 0.0328(7) Uani 1 1 d . . . . .
H216 H 0.669815 0.636947 0.830453 0.039 Uiso 1 1 calc R U . . .
C217 C 0.61938(17) 0.5154(2) 0.92071(16) 0.0376(7) Uani 1 1 d . . . . .
C218 C 0.57836(19) 0.4296(3) 0.89098(19) 0.0567(10) Uani 1 1 d . . . . .
H21D H 0.567069 0.435903 0.840352 0.085 Uiso 1 1 calc R U . . .
H21E H 0.531127 0.421991 0.912099 0.085 Uiso 1 1 calc R U . . .
H21F H 0.610697 0.376291 0.901499 0.085 Uiso 1 1 calc R U . . .
C219 C 0.6329(2) 0.5063(3) 1.00041(17) 0.0523(9) Uani 1 1 d . . . . .
H21A H 0.664970 0.453183 1.012621 0.078 Uiso 1 1 calc R U . . .
H21B H 0.584362 0.498670 1.019264 0.078 Uiso 1 1 calc R U . . .
H21C H 0.658030 0.561343 1.020174 0.078 Uiso 1 1 calc R U . . .
C220 C 0.5680(2) 0.5977(3) 0.9037(2) 0.0717(13) Uani 1 1 d . . . . .
H22G H 0.593181 0.652962 0.922939 0.108 Uiso 1 1 calc R U . . .
H22H H 0.520467 0.589118 0.924218 0.108 Uiso 1 1 calc R U . . .
H22I H 0.557264 0.603877 0.852999 0.108 Uiso 1 1 calc R U . . .
C221 C 0.89068(16) 0.63709(19) 0.75670(14) 0.0315(7) Uani 1 1 d . . . . .
C222 C 0.90193(15) 0.55762(18) 0.79738(14) 0.0287(6) Uani 1 1 d . . . . .
C223 C 0.97005(16) 0.51024(19) 0.80043(14) 0.0334(7) Uani 1 1 d . . . . .
H223 H 0.977232 0.456238 0.827466 0.040 Uiso 1 1 calc R U . . .
C224 C 1.02725(16) 0.5426(2) 0.76367(15) 0.0363(7) Uani 1 1 d . . . . .
H224 H 1.073482 0.509790 0.765947 0.044 Uiso 1 1 calc R U . . .
C225 C 1.01913(16) 0.6214(2) 0.72357(15) 0.0350(7) Uani 1 1 d . . . . .
C226 C 0.94915(16) 0.6667(2) 0.72051(15) 0.0357(7) Uani 1 1 d . . . . .
H226 H 0.941695 0.719724 0.692429 0.043 Uiso 1 1 calc R U . . .
C227 C 1.08202(17) 0.6605(2) 0.68334(17) 0.0414(8) Uani 1 1 d . . . . .
C228 C 1.1033(2) 0.7554(2) 0.7121(2) 0.0592(10) Uani 1 1 d . . . . .
H22A H 1.058918 0.795200 0.705865 0.089 Uiso 1 1 calc R U . . .
H22B H 1.143463 0.780865 0.686998 0.089 Uiso 1 1 calc R U . . .
H22C H 1.121247 0.750758 0.761823 0.089 Uiso 1 1 calc R U . . .
C229 C 1.0543(2) 0.6686(3) 0.60621(19) 0.0728(12) Uani 1 1 d . . . . .
H22D H 1.040909 0.608096 0.587309 0.109 Uiso 1 1 calc R U . . .
H22E H 1.094400 0.694743 0.581384 0.109 Uiso 1 1 calc R U . . .
H22F H 1.009761 0.708248 0.600237 0.109 Uiso 1 1 calc R U . . .
C230 C 1.15302(19) 0.6022(2) 0.6908(2) 0.0579(10) Uani 1 1 d . . . . .
H23A H 1.171229 0.595360 0.740305 0.087 Uiso 1 1 calc R U . . .
H23B H 1.192130 0.631648 0.666589 0.087 Uiso 1 1 calc R U . . .
H23C H 1.141460 0.542085 0.670298 0.087 Uiso 1 1 calc R U . . .
O1S O 0.8021(3) 0.3916(5) 0.5851(3) 0.195(3) Uani 1 1 d . . . . .
C11S C 0.8616(6) 0.3779(5) 0.6417(4) 0.162(3) Uani 1 1 d . . . . .
H11G H 0.867595 0.312670 0.654306 0.195 Uiso 1 1 calc R U . . .
H11H H 0.852404 0.413414 0.683573 0.195 Uiso 1 1 calc R U . . .
C12S C 0.9282(4) 0.4131(7) 0.6093(5) 0.166(3) Uani 1 1 d . U . . .
H12J H 0.950652 0.365579 0.581546 0.199 Uiso 1 1 calc R U . . .
H12K H 0.967502 0.437375 0.644813 0.199 Uiso 1 1 calc R U . . .
C13S C 0.8916(5) 0.4885(6) 0.5632(4) 0.151(3) Uani 1 1 d . . . . .
H13D H 0.888217 0.545590 0.589975 0.181 Uiso 1 1 calc R U . . .
H13E H 0.920622 0.500324 0.523196 0.181 Uiso 1 1 calc R U . . .
C14S C 0.8210(4) 0.4552(5) 0.5411(4) 0.140(2) Uani 1 1 d . . . . .
H14A H 0.783636 0.505431 0.538660 0.168 Uiso 1 1 calc R U . . .
H14B H 0.820737 0.428875 0.493810 0.168 Uiso 1 1 calc R U . . .
O2S O 0.4710(3) 0.5371(4) 0.6569(3) 0.1660(19) Uani 1 1 d . . . . .
C21S C 0.4313(5) 0.5014(6) 0.7084(4) 0.172(3) Uani 1 1 d . U . . .
H21G H 0.432352 0.544952 0.747628 0.206 Uiso 1 1 calc R U . . .
H21H H 0.455527 0.444077 0.726264 0.206 Uiso 1 1 calc R U . . .
C22S C 0.3570(4) 0.4842(6) 0.6822(5) 0.159(3) Uani 1 1 d . . . . .
H22J H 0.322699 0.531240 0.697708 0.191 Uiso 1 1 calc R U . . .
H22K H 0.340515 0.423610 0.697230 0.191 Uiso 1 1 calc R U . . .
C23S C 0.3582(6) 0.4873(8) 0.6050(6) 0.227(5) Uani 1 1 d . U . . .
H23D H 0.340140 0.428660 0.583992 0.272 Uiso 1 1 calc R U . . .
H23E H 0.324560 0.536391 0.584727 0.272 Uiso 1 1 calc R U . . .
C24S C 0.4322(4) 0.5036(6) 0.5911(4) 0.158(3) Uani 1 1 d . . . . .
H24A H 0.433468 0.549755 0.553843 0.190 Uiso 1 1 calc R U . . .
H24B H 0.456068 0.446905 0.576460 0.190 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.867(3) . ?
Si1 C111 1.873(3) . ?
Si1 C121 1.878(3) . ?
Si1 H1 1.78(3) . ?
C1 C2 1.549(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 B1 1.604(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C111 C116 1.391(4) . ?
C111 C112 1.409(4) . ?
C112 C113 1.385(4) . ?
C112 C122 1.494(4) . ?
C113 C114 1.375(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.395(4) . ?
C115 C117 1.526(4) . ?
C116 H116 0.9500 . ?
C117 C120 1.530(4) . ?
C117 C118 1.532(4) . ?
C117 C119 1.540(5) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C126 1.387(4) . ?
C121 C122 1.407(4) . ?
C122 C123 1.385(4) . ?
C123 C124 1.371(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.392(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.411(4) . ?
C125 C127 1.532(5) . ?
C126 H126 0.9500 . ?
C127 C129 1.526(5) . ?
C127 C128 1.529(5) . ?
C127 C130 1.547(5) . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
O1 C1T 1.477(3) . ?
O1 C4T 1.481(4) . ?
O1 B1 1.626(4) . ?
C1T C2T 1.477(5) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.490(6) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.482(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
B1 C221 1.617(4) . ?
B1 C211 1.620(4) . ?
C211 C216 1.390(4) . ?
C211 C212 1.406(4) . ?
C212 C213 1.393(4) . ?
C212 C222 1.487(4) . ?
C213 C214 1.383(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.400(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.402(4) . ?
C215 C217 1.537(4) . ?
C216 H216 0.9500 . ?
C217 C220 1.530(4) . ?
C217 C218 1.535(4) . ?
C217 C219 1.536(4) . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
C219 H21A 0.9800 . ?
C219 H21B 0.9800 . ?
C219 H21C 0.9800 . ?
C220 H22G 0.9800 . ?
C220 H22H 0.9800 . ?
C220 H22I 0.9800 . ?
C221 C226 1.385(4) . ?
C221 C222 1.408(4) . ?
C222 C223 1.393(4) . ?
C223 C224 1.387(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.391(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.407(4) . ?
C225 C227 1.541(4) . ?
C226 H226 0.9500 . ?
C227 C230 1.520(4) . ?
C227 C229 1.521(5) . ?
C227 C228 1.531(5) . ?
C228 H22A 0.9800 . ?
C228 H22B 0.9800 . ?
C228 H22C 0.9800 . ?
C229 H22D 0.9800 . ?
C229 H22E 0.9800 . ?
C229 H22F 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
O1S C14S 1.331(7) . ?
O1S C11S 1.450(8) . ?
C11S C12S 1.492(10) . ?
C11S H11G 0.9900 . ?
C11S H11H 0.9900 . ?
C12S C13S 1.521(10) . ?
C12S H12J 0.9900 . ?
C12S H12K 0.9900 . ?
C13S C14S 1.373(8) . ?
C13S H13D 0.9900 . ?
C13S H13E 0.9900 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
O2S C21S 1.384(7) . ?
O2S C24S 1.462(7) . ?
C21S C22S 1.386(9) . ?
C21S H21G 0.9900 . ?
C21S H21H 0.9900 . ?
C22S C23S 1.492(10) . ?
C22S H22J 0.9900 . ?
C22S H22K 0.9900 . ?
C23S C24S 1.393(10) . ?
C23S H23D 0.9900 . ?
C23S H23E 0.9900 . ?
C24S H24A 0.9900 . ?
C24S H24B 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
C1 Si1 C111 116.22(13) . . ?
C1 Si1 C121 115.48(14) . . ?
C111 Si1 C121 91.70(13) . . ?
C1 Si1 H1 113.5(9) . . ?
C111 Si1 H1 107.0(9) . . ?
C121 Si1 H1 110.8(8) . . ?
C2 C1 Si1 111.8(2) . . ?
C2 C1 H1A 109.2 . . ?
Si1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
Si1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 B1 118.6(2) . . ?
C1 C2 H2A 107.7 . . ?
B1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
B1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C116 C111 C112 119.1(3) . . ?
C116 C111 Si1 131.9(2) . . ?
C112 C111 Si1 109.1(2) . . ?
C113 C112 C111 118.9(3) . . ?
C113 C112 C122 126.0(3) . . ?
C111 C112 C122 115.1(3) . . ?
C114 C113 C112 120.6(3) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 122.4(3) . . ?
C113 C114 H114 118.8 . . ?
C115 C114 H114 118.8 . . ?
C114 C115 C116 116.7(3) . . ?
C114 C115 C117 120.6(3) . . ?
C116 C115 C117 122.7(3) . . ?
C111 C116 C115 122.4(3) . . ?
C111 C116 H116 118.8 . . ?
C115 C116 H116 118.8 . . ?
C115 C117 C120 109.0(2) . . ?
C115 C117 C118 112.4(3) . . ?
C120 C117 C118 109.2(3) . . ?
C115 C117 C119 111.0(3) . . ?
C120 C117 C119 108.3(3) . . ?
C118 C117 C119 106.8(3) . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C119 H11A 109.5 . . ?
C117 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C117 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C126 C121 C122 119.1(3) . . ?
C126 C121 Si1 131.9(2) . . ?
C122 C121 Si1 108.9(2) . . ?
C123 C122 C121 119.5(3) . . ?
C123 C122 C112 125.3(3) . . ?
C121 C122 C112 115.2(2) . . ?
C124 C123 C122 120.2(3) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C123 C124 C125 122.7(3) . . ?
C123 C124 H124 118.6 . . ?
C125 C124 H124 118.6 . . ?
C124 C125 C126 116.5(3) . . ?
C124 C125 C127 122.9(3) . . ?
C126 C125 C127 120.5(3) . . ?
C121 C126 C125 122.0(3) . . ?
C121 C126 H126 119.0 . . ?
C125 C126 H126 119.0 . . ?
C129 C127 C128 109.9(3) . . ?
C129 C127 C125 111.3(3) . . ?
C128 C127 C125 108.5(3) . . ?
C129 C127 C130 107.1(3) . . ?
C128 C127 C130 107.7(3) . . ?
C125 C127 C130 112.1(3) . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C1T O1 C4T 108.1(2) . . ?
C1T O1 B1 119.5(2) . . ?
C4T O1 B1 116.3(2) . . ?
O1 C1T C2T 105.0(3) . . ?
O1 C1T H1TA 110.8 . . ?
C2T C1T H1TA 110.8 . . ?
O1 C1T H1TB 110.8 . . ?
C2T C1T H1TB 110.8 . . ?
H1TA C1T H1TB 108.8 . . ?
C1T C2T C3T 104.2(3) . . ?
C1T C2T H2TA 110.9 . . ?
C3T C2T H2TA 110.9 . . ?
C1T C2T H2TB 110.9 . . ?
C3T C2T H2TB 110.9 . . ?
H2TA C2T H2TB 108.9 . . ?
C4T C3T C2T 106.1(4) . . ?
C4T C3T H3TA 110.5 . . ?
C2T C3T H3TA 110.5 . . ?
C4T C3T H3TB 110.5 . . ?
C2T C3T H3TB 110.5 . . ?
H3TA C3T H3TB 108.7 . . ?
O1 C4T C3T 105.7(3) . . ?
O1 C4T H4TA 110.6 . . ?
C3T C4T H4TA 110.6 . . ?
O1 C4T H4TB 110.6 . . ?
C3T C4T H4TB 110.6 . . ?
H4TA C4T H4TB 108.7 . . ?
C2 B1 C221 113.8(2) . . ?
C2 B1 C211 117.3(3) . . ?
C221 B1 C211 99.8(2) . . ?
C2 B1 O1 108.6(2) . . ?
C221 B1 O1 110.9(2) . . ?
C211 B1 O1 106.0(2) . . ?
C216 C211 C212 118.7(2) . . ?
C216 C211 B1 131.9(2) . . ?
C212 C211 B1 109.4(2) . . ?
C213 C212 C211 120.1(2) . . ?
C213 C212 C222 129.2(2) . . ?
C211 C212 C222 110.7(2) . . ?
C214 C213 C212 119.6(3) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C213 C214 C215 122.2(2) . . ?
C213 C214 H214 118.9 . . ?
C215 C214 H214 118.9 . . ?
C214 C215 C216 117.0(2) . . ?
C214 C215 C217 121.1(2) . . ?
C216 C215 C217 121.9(3) . . ?
C211 C216 C215 122.4(3) . . ?
C211 C216 H216 118.8 . . ?
C215 C216 H216 118.8 . . ?
C220 C217 C218 108.6(3) . . ?
C220 C217 C219 107.9(3) . . ?
C218 C217 C219 108.6(3) . . ?
C220 C217 C215 112.3(2) . . ?
C218 C217 C215 109.1(2) . . ?
C219 C217 C215 110.1(3) . . ?
C217 C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C217 C218 H21F 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
C217 C219 H21A 109.5 . . ?
C217 C219 H21B 109.5 . . ?
H21A C219 H21B 109.5 . . ?
C217 C219 H21C 109.5 . . ?
H21A C219 H21C 109.5 . . ?
H21B C219 H21C 109.5 . . ?
C217 C220 H22G 109.5 . . ?
C217 C220 H22H 109.5 . . ?
H22G C220 H22H 109.5 . . ?
C217 C220 H22I 109.5 . . ?
H22G C220 H22I 109.5 . . ?
H22H C220 H22I 109.5 . . ?
C226 C221 C222 118.1(3) . . ?
C226 C221 B1 132.2(3) . . ?
C222 C221 B1 109.4(2) . . ?
C223 C222 C221 120.5(2) . . ?
C223 C222 C212 129.0(3) . . ?
C221 C222 C212 110.5(2) . . ?
C224 C223 C222 119.5(3) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C223 C224 C225 122.1(3) . . ?
C223 C224 H224 118.9 . . ?
C225 C224 H224 118.9 . . ?
C224 C225 C226 117.0(3) . . ?
C224 C225 C227 123.6(3) . . ?
C226 C225 C227 119.4(3) . . ?
C221 C226 C225 122.8(3) . . ?
C221 C226 H226 118.6 . . ?
C225 C226 H226 118.6 . . ?
C230 C227 C229 108.3(3) . . ?
C230 C227 C228 107.9(3) . . ?
C229 C227 C228 109.0(3) . . ?
C230 C227 C225 112.6(3) . . ?
C229 C227 C225 110.3(3) . . ?
C228 C227 C225 108.7(2) . . ?
C227 C228 H22A 109.5 . . ?
C227 C228 H22B 109.5 . . ?
H22A C228 H22B 109.5 . . ?
C227 C228 H22C 109.5 . . ?
H22A C228 H22C 109.5 . . ?
H22B C228 H22C 109.5 . . ?
C227 C229 H22D 109.5 . . ?
C227 C229 H22E 109.5 . . ?
H22D C229 H22E 109.5 . . ?
C227 C229 H22F 109.5 . . ?
H22D C229 H22F 109.5 . . ?
H22E C229 H22F 109.5 . . ?
C227 C230 H23A 109.5 . . ?
C227 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C227 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C14S O1S C11S 111.4(6) . . ?
O1S C11S C12S 100.6(6) . . ?
O1S C11S H11G 111.6 . . ?
C12S C11S H11G 111.6 . . ?
O1S C11S H11H 111.6 . . ?
C12S C11S H11H 111.6 . . ?
H11G C11S H11H 109.4 . . ?
C11S C12S C13S 100.8(6) . . ?
C11S C12S H12J 111.6 . . ?
C13S C12S H12J 111.6 . . ?
C11S C12S H12K 111.6 . . ?
C13S C12S H12K 111.6 . . ?
H12J C12S H12K 109.4 . . ?
C14S C13S C12S 104.1(6) . . ?
C14S C13S H13D 110.9 . . ?
C12S C13S H13D 110.9 . . ?
C14S C13S H13E 110.9 . . ?
C12S C13S H13E 110.9 . . ?
H13D C13S H13E 109.0 . . ?
O1S C14S C13S 109.7(7) . . ?
O1S C14S H14A 109.7 . . ?
C13S C14S H14A 109.7 . . ?
O1S C14S H14B 109.7 . . ?
C13S C14S H14B 109.7 . . ?
H14A C14S H14B 108.2 . . ?
C21S O2S C24S 105.4(6) . . ?
O2S C21S C22S 110.4(7) . . ?
O2S C21S H21G 109.6 . . ?
C22S C21S H21G 109.6 . . ?
O2S C21S H21H 109.6 . . ?
C22S C21S H21H 109.6 . . ?
H21G C21S H21H 108.1 . . ?
C21S C22S C23S 104.0(7) . . ?
C21S C22S H22J 111.0 . . ?
C23S C22S H22J 111.0 . . ?
C21S C22S H22K 111.0 . . ?
C23S C22S H22K 111.0 . . ?
H22J C22S H22K 109.0 . . ?
C24S C23S C22S 108.3(7) . . ?
C24S C23S H23D 110.0 . . ?
C22S C23S H23D 110.0 . . ?
C24S C23S H23E 110.0 . . ?
C22S C23S H23E 110.0 . . ?
H23D C23S H23E 108.4 . . ?
C23S C24S O2S 104.9(6) . . ?
C23S C24S H24A 110.8 . . ?
O2S C24S H24A 110.8 . . ?
C23S C24S H24B 110.8 . . ?
O2S C24S H24B 110.8 . . ?
H24A C24S H24B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C111 Si1 C1 C2 -158.78(19) . . . . ?
C121 Si1 C1 C2 -53.0(3) . . . . ?
Si1 C1 C2 B1 -167.4(2) . . . . ?
C1 Si1 C111 C116 -59.1(3) . . . . ?
C121 Si1 C111 C116 -178.7(3) . . . . ?
C1 Si1 C111 C112 118.9(2) . . . . ?
C121 Si1 C111 C112 -0.8(2) . . . . ?
C116 C111 C112 C113 0.2(4) . . . . ?
Si1 C111 C112 C113 -178.0(2) . . . . ?
C116 C111 C112 C122 179.7(3) . . . . ?
Si1 C111 C112 C122 1.4(3) . . . . ?
C111 C112 C113 C114 -0.7(5) . . . . ?
C122 C112 C113 C114 179.9(3) . . . . ?
C112 C113 C114 C115 0.4(5) . . . . ?
C113 C114 C115 C116 0.5(5) . . . . ?
C113 C114 C115 C117 -177.9(3) . . . . ?
C112 C111 C116 C115 0.7(4) . . . . ?
Si1 C111 C116 C115 178.4(2) . . . . ?
C114 C115 C116 C111 -1.0(4) . . . . ?
C117 C115 C116 C111 177.4(3) . . . . ?
C114 C115 C117 C120 71.0(4) . . . . ?
C116 C115 C117 C120 -107.4(3) . . . . ?
C114 C115 C117 C118 -167.8(3) . . . . ?
C116 C115 C117 C118 13.9(4) . . . . ?
C114 C115 C117 C119 -48.3(4) . . . . ?
C116 C115 C117 C119 133.4(3) . . . . ?
C1 Si1 C121 C126 61.6(3) . . . . ?
C111 Si1 C121 C126 -178.2(3) . . . . ?
C1 Si1 C121 C122 -120.3(2) . . . . ?
C111 Si1 C121 C122 -0.1(2) . . . . ?
C126 C121 C122 C123 -0.9(4) . . . . ?
Si1 C121 C122 C123 -179.3(2) . . . . ?
C126 C121 C122 C112 179.3(2) . . . . ?
Si1 C121 C122 C112 0.9(3) . . . . ?
C113 C112 C122 C123 -2.0(5) . . . . ?
C111 C112 C122 C123 178.6(3) . . . . ?
C113 C112 C122 C121 177.8(3) . . . . ?
C111 C112 C122 C121 -1.6(4) . . . . ?
C121 C122 C123 C124 0.1(5) . . . . ?
C112 C122 C123 C124 180.0(3) . . . . ?
C122 C123 C124 C125 0.8(5) . . . . ?
C123 C124 C125 C126 -0.9(5) . . . . ?
C123 C124 C125 C127 175.9(3) . . . . ?
C122 C121 C126 C125 0.7(4) . . . . ?
Si1 C121 C126 C125 178.7(2) . . . . ?
C124 C125 C126 C121 0.1(4) . . . . ?
C127 C125 C126 C121 -176.7(3) . . . . ?
C124 C125 C127 C129 136.0(4) . . . . ?
C126 C125 C127 C129 -47.4(4) . . . . ?
C124 C125 C127 C128 -102.9(4) . . . . ?
C126 C125 C127 C128 73.7(4) . . . . ?
C124 C125 C127 C130 15.9(4) . . . . ?
C126 C125 C127 C130 -167.4(3) . . . . ?
C4T O1 C1T C2T -21.0(4) . . . . ?
B1 O1 C1T C2T -157.1(3) . . . . ?
O1 C1T C2T C3T 32.1(5) . . . . ?
C1T C2T C3T C4T -31.7(5) . . . . ?
C1T O1 C4T C3T 1.4(4) . . . . ?
B1 O1 C4T C3T 139.1(3) . . . . ?
C2T C3T C4T O1 18.7(5) . . . . ?
C1 C2 B1 C221 177.9(3) . . . . ?
C1 C2 B1 C211 62.0(4) . . . . ?
C1 C2 B1 O1 -58.1(3) . . . . ?
C1T O1 B1 C2 -49.9(3) . . . . ?
C4T O1 B1 C2 177.4(2) . . . . ?
C1T O1 B1 C221 75.8(3) . . . . ?
C4T O1 B1 C221 -56.9(3) . . . . ?
C1T O1 B1 C211 -176.8(3) . . . . ?
C4T O1 B1 C211 50.5(3) . . . . ?
C2 B1 C211 C216 -61.4(4) . . . . ?
C221 B1 C211 C216 175.2(3) . . . . ?
O1 B1 C211 C216 60.0(4) . . . . ?
C2 B1 C211 C212 119.5(3) . . . . ?
C221 B1 C211 C212 -3.9(3) . . . . ?
O1 B1 C211 C212 -119.1(2) . . . . ?
C216 C211 C212 C213 0.5(4) . . . . ?
B1 C211 C212 C213 179.7(2) . . . . ?
C216 C211 C212 C222 -177.2(2) . . . . ?
B1 C211 C212 C222 2.0(3) . . . . ?
C211 C212 C213 C214 0.3(4) . . . . ?
C222 C212 C213 C214 177.4(3) . . . . ?
C212 C213 C214 C215 -0.8(4) . . . . ?
C213 C214 C215 C216 0.5(4) . . . . ?
C213 C214 C215 C217 178.7(3) . . . . ?
C212 C211 C216 C215 -0.7(4) . . . . ?
B1 C211 C216 C215 -179.7(3) . . . . ?
C214 C215 C216 C211 0.2(4) . . . . ?
C217 C215 C216 C211 -177.9(3) . . . . ?
C214 C215 C217 C220 172.1(3) . . . . ?
C216 C215 C217 C220 -9.9(4) . . . . ?
C214 C215 C217 C218 -67.4(4) . . . . ?
C216 C215 C217 C218 110.6(3) . . . . ?
C214 C215 C217 C219 51.7(4) . . . . ?
C216 C215 C217 C219 -130.2(3) . . . . ?
C2 B1 C221 C226 53.8(4) . . . . ?
C211 B1 C221 C226 179.6(3) . . . . ?
O1 B1 C221 C226 -69.0(4) . . . . ?
C2 B1 C221 C222 -121.3(3) . . . . ?
C211 B1 C221 C222 4.6(3) . . . . ?
O1 B1 C221 C222 116.0(2) . . . . ?
C226 C221 C222 C223 -0.4(4) . . . . ?
B1 C221 C222 C223 175.4(2) . . . . ?
C226 C221 C222 C212 -179.6(3) . . . . ?
B1 C221 C222 C212 -3.8(3) . . . . ?
C213 C212 C222 C223 4.6(5) . . . . ?
C211 C212 C222 C223 -178.0(3) . . . . ?
C213 C212 C222 C221 -176.3(3) . . . . ?
C211 C212 C222 C221 1.1(3) . . . . ?
C221 C222 C223 C224 0.8(4) . . . . ?
C212 C222 C223 C224 179.8(3) . . . . ?
C222 C223 C224 C225 0.1(4) . . . . ?
C223 C224 C225 C226 -1.3(4) . . . . ?
C223 C224 C225 C227 178.6(3) . . . . ?
C222 C221 C226 C225 -0.9(4) . . . . ?
B1 C221 C226 C225 -175.6(3) . . . . ?
C224 C225 C226 C221 1.7(4) . . . . ?
C227 C225 C226 C221 -178.2(3) . . . . ?
C224 C225 C227 C230 1.5(4) . . . . ?
C226 C225 C227 C230 -178.6(3) . . . . ?
C224 C225 C227 C229 122.6(3) . . . . ?
C226 C225 C227 C229 -57.5(4) . . . . ?
C224 C225 C227 C228 -118.0(3) . . . . ?
C226 C225 C227 C228 61.9(4) . . . . ?
C14S O1S C11S C12S -22.5(9) . . . . ?
O1S C11S C12S C13S 33.2(8) . . . . ?
C11S C12S C13S C14S -34.9(8) . . . . ?
C11S O1S C14S C13S 0.0(10) . . . . ?
C12S C13S C14S O1S 22.4(9) . . . . ?
C24S O2S C21S C22S -26.1(10) . . . . ?
O2S C21S C22S C23S 15.6(11) . . . . ?
C21S C22S C23S C24S 1.4(12) . . . . ?
C22S C23S C24S O2S -16.4(11) . . . . ?
C21S O2S C24S C23S 25.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4T H4TB O1S 0.99 2.56 3.261(6) 127.5 2_656 yes

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.051

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
