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

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

data_1A_7_b
_database_code_depnum_ccdc_archive 'CCDC 1997913'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-02-18 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         'C22 H38 B9 N O2'
_chemical_formula_sum            'C22 H38 B9 N O2'
_chemical_formula_weight         445.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   23.8163(3)
_cell_length_b                   12.2163(2)
_cell_length_c                   18.5121(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.1360(10)
_cell_angle_gamma                90
_cell_volume                     5265.67(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(11)
_cell_measurement_reflns_used    38809
_cell_measurement_theta_min      3.7900
_cell_measurement_theta_max      79.1770

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.702
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11791
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.797
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11791
_reflns_number_gt                10471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0255P)²+4.6311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         11791
_refine_ls_number_parameters     618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_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
O1 O 1.04331(8) 0.13167(15) 0.35976(11) 0.0372(5) Uani 1 1 d . . . . .
B1 B 0.67059(12) 0.1604(2) 0.38587(17) 0.0283(6) Uani 1 1 d . . . . .
H1 H 0.677444 0.071689 0.382153 0.034 Uiso 1 1 calc R U . . .
N1 N 0.51552(8) 0.34880(15) 0.37081(11) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.72380(11) 0.24537(19) 0.40067(14) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.35659(7) 0.48261(14) 0.36729(10) 0.0314(4) Uani 1 1 d . . . . .
B2 B 0.68790(13) 0.2538(2) 0.46525(17) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.708083 0.238357 0.523460 0.035 Uiso 1 1 calc R U . . .
N2 N 0.01880(9) 0.32046(15) 0.13522(11) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.78651(11) 0.2161(2) 0.41091(14) 0.0283(5) Uani 1 1 d . . . . .
H2A H 0.789631 0.140665 0.395951 0.034 Uiso 1 1 calc R U . . .
H2B H 0.804273 0.221441 0.462982 0.034 Uiso 1 1 calc R U . . .
O3 O 0.55426(8) 0.19891(15) 0.11850(11) 0.0359(4) Uani 1 1 d . . . . .
B3 B 0.69765(13) 0.3663(2) 0.40269(16) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.725363 0.439175 0.411981 0.033 Uiso 1 1 calc R U . . .
C3 C 0.81953(11) 0.2887(2) 0.36723(17) 0.0348(6) Uani 1 1 d . . . . .
H3A H 0.798235 0.292686 0.316516 0.042 Uiso 1 1 calc R U . . .
H3B H 0.821452 0.362131 0.387573 0.042 Uiso 1 1 calc R U . . .
C4 C 0.87989(11) 0.25039(19) 0.36723(14) 0.0266(5) Uani 1 1 d . . . . .
O4 O -0.15087(7) 0.40162(14) 0.11655(10) 0.0304(4) Uani 1 1 d . . . . .
B4 B 0.68033(13) 0.2719(2) 0.32324(16) 0.0267(6) Uani 1 1 d . . . . .
H4 H 0.694683 0.270489 0.270515 0.032 Uiso 1 1 calc R U . . .
C5 C 0.88986(11) 0.1468(2) 0.34099(14) 0.0289(5) Uani 1 1 d . . . . .
H5 H 0.858726 0.100951 0.323992 0.035 Uiso 1 1 calc R U . . .
B5 B 0.63378(13) 0.3585(2) 0.44088(16) 0.0284(6) Uani 1 1 d . . . . .
H5A H 0.626555 0.418142 0.482486 0.034 Uiso 1 1 calc R U . . .
C6 C 0.94387(11) 0.1104(2) 0.33937(15) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.948779 0.040894 0.321193 0.037 Uiso 1 1 calc R U . . .
B6 B 0.62862(13) 0.3711(2) 0.33980(16) 0.0272(6) Uani 1 1 d . . . . .
H6A H 0.617406 0.441135 0.302184 0.033 Uiso 1 1 calc R U . . .
C7 C 0.99130(11) 0.1761(2) 0.36456(14) 0.0278(5) Uani 1 1 d . . . . .
B7 B 0.60868(13) 0.2254(2) 0.32752(16) 0.0260(6) Uani 1 1 d . . . . .
H7 H 0.581988 0.181347 0.280818 0.031 Uiso 1 1 calc R U . . .
C8 C 0.98356(11) 0.2794(2) 0.39120(14) 0.0291(5) Uani 1 1 d . . . . .
H8 H 1.014999 0.324451 0.408368 0.035 Uiso 1 1 calc R U . . .
B8 B 0.61429(13) 0.2119(2) 0.42820(16) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.591889 0.156868 0.459821 0.034 Uiso 1 1 calc R U . . .
C9 C 0.92791(12) 0.3156(2) 0.39212(14) 0.0306(6) Uani 1 1 d . . . . .
H9 H 0.922936 0.385368 0.409898 0.037 Uiso 1 1 calc R U . . .
B9 B 0.57755(13) 0.3130(2) 0.37720(16) 0.0267(6) Uani 1 1 d . . . . .
C10 C 1.09355(11) 0.1942(2) 0.38759(16) 0.0379(6) Uani 1 1 d . . . . .
H10A H 1.126936 0.151844 0.384656 0.057 Uiso 1 1 calc R U . . .
H10B H 1.094673 0.213421 0.438167 0.057 Uiso 1 1 calc R U . . .
H10C H 1.092957 0.259693 0.358745 0.057 Uiso 1 1 calc R U . . .
B10 B 0.19748(13) 0.2577(2) 0.22167(17) 0.0282(6) Uani 1 1 d . . . . .
H10 H 0.221306 0.250382 0.279197 0.034 Uiso 1 1 calc R U . . .
C11 C 0.48113(11) 0.3731(2) 0.30544(14) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.494480 0.360011 0.262500 0.034 Uiso 1 1 calc R U . . .
B11 B 0.19848(12) 0.3647(2) 0.15205(16) 0.0269(6) Uani 1 1 d . . . . .
H11A H 0.223114 0.441336 0.155263 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42711(11) 0.4165(2) 0.29933(14) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.404327 0.432048 0.253187 0.036 Uiso 1 1 calc R U . . .
B12 B 0.18130(13) 0.2624(2) 0.07794(17) 0.0289(6) Uani 1 1 d . . . . .
H12A H 0.192371 0.258546 0.023222 0.035 Uiso 1 1 calc R U . . .
C13 C 0.40705(11) 0.43695(19) 0.36376(15) 0.0278(5) Uani 1 1 d . . . . .
B13 B 0.18001(13) 0.1549(2) 0.14739(17) 0.0304(6) Uani 1 1 d . . . . .
H13 H 0.190242 0.067115 0.147032 0.036 Uiso 1 1 calc R U . . .
C14 C 0.44198(11) 0.4083(2) 0.43127(14) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.429130 0.418308 0.474905 0.034 Uiso 1 1 calc R U . . .
B14 B 0.13865(13) 0.3525(2) 0.19772(16) 0.0271(6) Uani 1 1 d . . . . .
H14A H 0.131358 0.414318 0.237978 0.033 Uiso 1 1 calc R U . . .
C15 C 0.49516(10) 0.36550(19) 0.43305(14) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.518231 0.347144 0.478469 0.031 Uiso 1 1 calc R U . . .
B15 B 0.12509(13) 0.2036(2) 0.19357(17) 0.0292(6) Uani 1 1 d . . . . .
H15A H 0.107231 0.149015 0.230325 0.035 Uiso 1 1 calc R U . . .
C16 C 0.31805(11) 0.5154(2) 0.29946(15) 0.0340(6) Uani 1 1 d . . . . .
H16A H 0.303988 0.451531 0.269996 0.041 Uiso 1 1 calc R U . . .
H16B H 0.337864 0.562373 0.270725 0.041 Uiso 1 1 calc R U . . .
B16 B 0.11371(13) 0.2072(2) 0.09204(16) 0.0277(6) Uani 1 1 d . . . . .
H16 H 0.086951 0.155559 0.049619 0.033 Uiso 1 1 calc R U . . .
C17 C 0.26836(11) 0.5766(2) 0.32091(16) 0.0362(6) Uani 1 1 d . . . . .
H17A H 0.283043 0.643323 0.346493 0.043 Uiso 1 1 calc R U . . .
H17B H 0.241300 0.597484 0.276205 0.043 Uiso 1 1 calc R U . . .
B17 B 0.12751(13) 0.3573(2) 0.09551(16) 0.0274(6) Uani 1 1 d . . . . .
H17 H 0.111566 0.422878 0.055781 0.033 Uiso 1 1 calc R U . . .
C18 C 0.23653(11) 0.5117(2) 0.36989(16) 0.0348(6) Uani 1 1 d . . . . .
H18A H 0.261759 0.500231 0.417718 0.042 Uiso 1 1 calc R U . . .
H18B H 0.226311 0.440510 0.347825 0.042 Uiso 1 1 calc R U . . .
B18 B 0.08201(13) 0.2951(2) 0.14096(16) 0.0266(6) Uani 1 1 d . . . . .
C19 C 0.18201(11) 0.5702(2) 0.38063(16) 0.0334(6) Uani 1 1 d . . . . .
H19A H 0.192423 0.640543 0.403898 0.040 Uiso 1 1 calc R U . . .
H19B H 0.157365 0.583601 0.332654 0.040 Uiso 1 1 calc R U . . .
C20 C 0.14887(12) 0.5048(2) 0.42767(16) 0.0381(6) Uani 1 1 d . . . . .
H20A H 0.172027 0.499410 0.477337 0.046 Uiso 1 1 calc R U . . .
H20B H 0.143165 0.431212 0.407849 0.046 Uiso 1 1 calc R U . . .
C21 C 0.09075(13) 0.5525(2) 0.43202(17) 0.0405(7) Uani 1 1 d . . . . .
H21A H 0.075094 0.510775 0.467782 0.049 Uiso 1 1 calc R U . . .
H21B H 0.096236 0.627111 0.450035 0.049 Uiso 1 1 calc R U . . .
C22 C 0.04755(13) 0.5529(2) 0.35959(19) 0.0456(8) Uani 1 1 d . . . . .
H22A H 0.010690 0.574484 0.367956 0.068 Uiso 1 1 calc R U . . .
H22B H 0.044883 0.480798 0.338481 0.068 Uiso 1 1 calc R U . . .
H22C H 0.059598 0.603588 0.326243 0.068 Uiso 1 1 calc R U . . .
C23 C 0.22888(11) 0.2473(2) 0.15280(14) 0.0278(5) Uani 1 1 d . . . . .
C24 C 0.29240(11) 0.2280(2) 0.15937(15) 0.0306(6) Uani 1 1 d . . . . .
H24A H 0.299312 0.149735 0.158927 0.037 Uiso 1 1 calc R U . . .
H24B H 0.312885 0.256184 0.206558 0.037 Uiso 1 1 calc R U . . .
C25 C 0.31669(11) 0.2813(2) 0.09787(16) 0.0350(6) Uani 1 1 d . . . . .
H25A H 0.296992 0.251497 0.050757 0.042 Uiso 1 1 calc R U . . .
H25B H 0.308868 0.359204 0.097401 0.042 Uiso 1 1 calc R U . . .
C26 C 0.38048(11) 0.2643(2) 0.10589(14) 0.0289(6) Uani 1 1 d . . . . .
C27 C 0.41751(11) 0.3500(2) 0.10038(14) 0.0295(6) Uani 1 1 d . . . . .
H27 H 0.402884 0.420736 0.093388 0.035 Uiso 1 1 calc R U . . .
C28 C 0.47622(11) 0.3331(2) 0.10505(14) 0.0311(6) Uani 1 1 d . . . . .
H28 H 0.500247 0.391743 0.100824 0.037 Uiso 1 1 calc R U . . .
C29 C 0.49832(11) 0.2272(2) 0.11613(14) 0.0286(6) Uani 1 1 d . . . . .
C30 C 0.46169(12) 0.1417(2) 0.12279(16) 0.0359(6) Uani 1 1 d . . . . .
H30 H 0.476308 0.071182 0.131342 0.043 Uiso 1 1 calc R U . . .
C31 C 0.40408(12) 0.1596(2) 0.11694(16) 0.0354(6) Uani 1 1 d . . . . .
H31 H 0.380168 0.100552 0.120421 0.043 Uiso 1 1 calc R U . . .
C32 C 0.59507(11) 0.2856(2) 0.12558(16) 0.0363(6) Uani 1 1 d . . . . .
H32A H 0.632773 0.255611 0.128760 0.054 Uiso 1 1 calc R U . . .
H32B H 0.594260 0.326848 0.169481 0.054 Uiso 1 1 calc R U . . .
H32C H 0.585678 0.332716 0.083257 0.054 Uiso 1 1 calc R U . . .
C33 C -0.01552(11) 0.3472(2) 0.06962(14) 0.0278(5) Uani 1 1 d . . . . .
H33 H -0.000122 0.347348 0.027426 0.033 Uiso 1 1 calc R U . . .
C34 C -0.07177(11) 0.3740(2) 0.06338(14) 0.0281(5) Uani 1 1 d . . . . .
H34 H -0.094393 0.391449 0.017485 0.034 Uiso 1 1 calc R U . . .
C35 C -0.09534(10) 0.37514(19) 0.12653(14) 0.0261(5) Uani 1 1 d . . . . .
C36 C -0.06017(11) 0.3480(2) 0.19424(14) 0.0283(5) Uani 1 1 d . . . . .
H36 H -0.074478 0.348096 0.237277 0.034 Uiso 1 1 calc R U . . .
C37 C -0.00397(11) 0.3211(2) 0.19601(14) 0.0294(6) Uani 1 1 d . . . . .
H37 H 0.019452 0.302556 0.241149 0.035 Uiso 1 1 calc R U . . .
C38 C -0.17626(11) 0.4081(2) 0.18123(15) 0.0333(6) Uani 1 1 d . . . . .
H38A H -0.158209 0.466011 0.213814 0.040 Uiso 1 1 calc R U . . .
H38B H -0.170895 0.339476 0.208214 0.040 Uiso 1 1 calc R U . . .
C39 C -0.23971(11) 0.4315(2) 0.15469(15) 0.0317(6) Uani 1 1 d . . . . .
H39A H -0.257367 0.436686 0.197250 0.038 Uiso 1 1 calc R U . . .
H39B H -0.257338 0.370486 0.124804 0.038 Uiso 1 1 calc R U . . .
C40 C -0.25219(12) 0.5360(2) 0.10975(16) 0.0344(6) Uani 1 1 d . . . . .
H40A H -0.233344 0.532288 0.068181 0.041 Uiso 1 1 calc R U . . .
H40B H -0.236116 0.597607 0.140225 0.041 Uiso 1 1 calc R U . . .
C41 C -0.31630(11) 0.5554(2) 0.08094(15) 0.0350(6) Uani 1 1 d . . . . .
H41A H -0.321108 0.620000 0.049757 0.042 Uiso 1 1 calc R U . . .
H41B H -0.332055 0.493712 0.050331 0.042 Uiso 1 1 calc R U . . .
C42 C -0.35080(11) 0.5707(2) 0.14071(15) 0.0325(6) Uani 1 1 d . . . . .
H42A H -0.334475 0.630924 0.172439 0.039 Uiso 1 1 calc R U . . .
H42B H -0.347469 0.505098 0.170799 0.039 Uiso 1 1 calc R U . . .
C43 C -0.41411(12) 0.5940(2) 0.10989(17) 0.0367(6) Uani 1 1 d . . . . .
H43A H -0.417675 0.663359 0.083797 0.044 Uiso 1 1 calc R U . . .
H43B H -0.429602 0.537408 0.074546 0.044 Uiso 1 1 calc R U . . .
C44 C -0.44928(12) 0.5985(2) 0.16952(18) 0.0420(7) Uani 1 1 d . . . . .
H44A H -0.488615 0.614276 0.147316 0.063 Uiso 1 1 calc R U . . .
H44B H -0.434406 0.654889 0.204453 0.063 Uiso 1 1 calc R U . . .
H44C H -0.447035 0.529238 0.194438 0.063 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
O1 C7 1.372(3) . ?
O1 C10 1.422(3) . ?
B1 C1 1.616(4) . ?
B1 B8 1.803(4) . ?
B1 B7 1.817(4) . ?
B1 B4 1.835(4) . ?
B1 B2 1.837(4) . ?
B1 H1 1.1000 . ?
N1 C11 1.344(3) . ?
N1 C15 1.356(3) . ?
N1 B9 1.521(4) . ?
C1 C2 1.509(3) . ?
C1 B3 1.607(4) . ?
C1 B2 1.612(4) . ?
C1 B4 1.615(4) . ?
O2 C13 1.339(3) . ?
O2 C16 1.447(3) . ?
B2 B5 1.805(4) . ?
B2 B8 1.817(4) . ?
B2 B3 1.843(4) . ?
B2 H2 1.1000 . ?
N2 C37 1.348(3) . ?
N2 C33 1.354(3) . ?
N2 B18 1.519(3) . ?
C2 C3 1.525(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C29 1.368(3) . ?
O3 C32 1.425(3) . ?
B3 B6 1.805(4) . ?
B3 B5 1.810(4) . ?
B3 B4 1.847(4) . ?
B3 H3 1.1000 . ?
C3 C4 1.512(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.391(4) . ?
C4 C5 1.393(3) . ?
O4 C35 1.336(3) . ?
O4 C38 1.453(3) . ?
B4 B6 1.800(4) . ?
B4 B7 1.816(4) . ?
B4 H4 1.1000 . ?
C5 C6 1.367(4) . ?
C5 H5 0.9300 . ?
B5 B9 1.682(4) . ?
B5 B8 1.853(4) . ?
B5 B6 1.856(4) . ?
B5 H5A 1.1000 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
B6 B9 1.678(4) . ?
B6 B7 1.844(4) . ?
B6 H6A 1.1000 . ?
C7 C8 1.381(4) . ?
B7 B9 1.681(4) . ?
B7 B8 1.848(4) . ?
B7 H7 1.1000 . ?
C8 C9 1.401(4) . ?
C8 H8 0.9300 . ?
B8 B9 1.684(4) . ?
B8 H8A 1.1000 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B10 C23 1.613(4) . ?
B10 B14 1.800(4) . ?
B10 B15 1.817(4) . ?
B10 B11 1.840(4) . ?
B10 B13 1.844(4) . ?
B10 H10 1.1000 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
B11 C23 1.605(4) . ?
B11 B17 1.793(4) . ?
B11 B14 1.809(4) . ?
B11 B12 1.837(4) . ?
B11 H11A 1.1000 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
B12 C23 1.606(4) . ?
B12 B17 1.807(4) . ?
B12 B16 1.814(4) . ?
B12 B13 1.843(4) . ?
B12 H12A 1.1000 . ?
C13 C14 1.393(4) . ?
B13 C23 1.610(4) . ?
B13 B15 1.807(4) . ?
B13 B16 1.808(4) . ?
B13 H13 1.1000 . ?
C14 C15 1.364(3) . ?
C14 H14 0.9300 . ?
B14 B18 1.679(4) . ?
B14 B15 1.847(4) . ?
B14 B17 1.855(4) . ?
B14 H14A 1.1000 . ?
C15 H15 0.9300 . ?
B15 B18 1.683(4) . ?
B15 B16 1.842(4) . ?
B15 H15A 1.1000 . ?
C16 C17 1.522(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
B16 B18 1.683(4) . ?
B16 B17 1.862(4) . ?
B16 H16 1.1000 . ?
C17 C18 1.522(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
B17 B18 1.686(4) . ?
B17 H17 1.1000 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.509(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.511(4) . ?
C24 C25 1.527(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.387(4) . ?
C26 C31 1.394(4) . ?
C27 C28 1.398(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C30 C31 1.371(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.360(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(4) . ?
C36 C37 1.372(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.515(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.518(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.526(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.522(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.523(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.521(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C10 117.8(2) . . ?
C1 B1 B8 109.3(2) . . ?
C1 B1 B7 109.2(2) . . ?
B8 B1 B7 61.39(16) . . ?
C1 B1 B4 55.36(15) . . ?
B8 B1 B4 102.72(19) . . ?
B7 B1 B4 59.63(16) . . ?
C1 B1 B2 55.22(16) . . ?
B8 B1 B2 59.87(16) . . ?
B7 B1 B2 102.81(19) . . ?
B4 B1 B2 90.44(18) . . ?
C1 B1 H1 121.5 . . ?
B8 B1 H1 120.3 . . ?
B7 B1 H1 120.4 . . ?
B4 B1 H1 130.6 . . ?
B2 B1 H1 130.6 . . ?
C11 N1 C15 118.2(2) . . ?
C11 N1 B9 122.1(2) . . ?
C15 N1 B9 119.5(2) . . ?
C2 C1 B3 126.4(2) . . ?
C2 C1 B2 126.0(2) . . ?
B3 C1 B2 69.87(18) . . ?
C2 C1 B4 126.3(2) . . ?
B3 C1 B4 69.95(17) . . ?
B2 C1 B4 107.7(2) . . ?
C2 C1 B1 126.1(2) . . ?
B3 C1 B1 107.5(2) . . ?
B2 C1 B1 69.37(18) . . ?
B4 C1 B1 69.19(18) . . ?
C13 O2 C16 119.0(2) . . ?
C1 B2 B5 108.8(2) . . ?
C1 B2 B8 108.8(2) . . ?
B5 B2 B8 61.54(16) . . ?
C1 B2 B1 55.42(16) . . ?
B5 B2 B1 102.2(2) . . ?
B8 B2 B1 59.12(16) . . ?
C1 B2 B3 54.92(15) . . ?
B5 B2 B3 59.46(16) . . ?
B8 B2 B3 102.2(2) . . ?
B1 B2 B3 89.85(18) . . ?
C1 B2 H2 121.7 . . ?
B5 B2 H2 120.5 . . ?
B8 B2 H2 120.7 . . ?
B1 B2 H2 131.0 . . ?
B3 B2 H2 131.0 . . ?
C37 N2 C33 118.3(2) . . ?
C37 N2 B18 120.6(2) . . ?
C33 N2 B18 121.0(2) . . ?
C1 C2 C3 113.8(2) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C29 O3 C32 117.1(2) . . ?
C1 B3 B6 108.7(2) . . ?
C1 B3 B5 108.8(2) . . ?
B6 B3 B5 61.78(16) . . ?
C1 B3 B2 55.21(15) . . ?
B6 B3 B2 102.21(19) . . ?
B5 B3 B2 59.20(16) . . ?
C1 B3 B4 55.23(15) . . ?
B6 B3 B4 59.06(16) . . ?
B5 B3 B4 102.3(2) . . ?
B2 B3 B4 89.87(18) . . ?
C1 B3 H3 121.7 . . ?
B6 B3 H3 120.7 . . ?
B5 B3 H3 120.5 . . ?
B2 B3 H3 131.0 . . ?
B4 B3 H3 131.0 . . ?
C4 C3 C2 114.6(2) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C9 C4 C5 116.6(2) . . ?
C9 C4 C3 122.6(2) . . ?
C5 C4 C3 120.9(2) . . ?
C35 O4 C38 118.1(2) . . ?
C1 B4 B6 108.5(2) . . ?
C1 B4 B7 109.4(2) . . ?
B6 B4 B7 61.32(16) . . ?
C1 B4 B1 55.45(15) . . ?
B6 B4 B1 102.14(19) . . ?
B7 B4 B1 59.70(15) . . ?
C1 B4 B3 54.82(15) . . ?
B6 B4 B3 59.31(15) . . ?
B7 B4 B3 102.42(19) . . ?
B1 B4 B3 89.84(18) . . ?
C1 B4 H4 121.6 . . ?
B6 B4 H4 120.8 . . ?
B7 B4 H4 120.3 . . ?
B1 B4 H4 130.8 . . ?
B3 B4 H4 131.1 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
B9 B5 B2 111.3(2) . . ?
B9 B5 B3 110.8(2) . . ?
B2 B5 B3 61.33(16) . . ?
B9 B5 B8 56.65(16) . . ?
B2 B5 B8 59.55(16) . . ?
B3 B5 B8 102.15(19) . . ?
B9 B5 B6 56.39(16) . . ?
B2 B5 B6 101.74(19) . . ?
B3 B5 B6 58.98(16) . . ?
B8 B5 B6 89.48(18) . . ?
B9 B5 H5A 119.4 . . ?
B2 B5 H5A 120.2 . . ?
B3 B5 H5A 120.4 . . ?
B8 B5 H5A 131.1 . . ?
B6 B5 H5A 131.6 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
B9 B6 B4 111.5(2) . . ?
B9 B6 B3 111.2(2) . . ?
B4 B6 B3 61.63(16) . . ?
B9 B6 B7 56.79(15) . . ?
B4 B6 B7 59.76(15) . . ?
B3 B6 B7 102.96(19) . . ?
B9 B6 B5 56.57(16) . . ?
B4 B6 B5 102.30(19) . . ?
B3 B6 B5 59.23(16) . . ?
B7 B6 B5 90.28(18) . . ?
B9 B6 H6A 119.3 . . ?
B4 B6 H6A 120.0 . . ?
B3 B6 H6A 120.0 . . ?
B7 B6 H6A 130.6 . . ?
B5 B6 H6A 131.2 . . ?
O1 C7 C8 125.1(2) . . ?
O1 C7 C6 115.6(2) . . ?
C8 C7 C6 119.3(2) . . ?
B9 B7 B4 110.6(2) . . ?
B9 B7 B1 110.4(2) . . ?
B4 B7 B1 60.66(16) . . ?
B9 B7 B6 56.64(16) . . ?
B4 B7 B6 58.91(15) . . ?
B1 B7 B6 101.12(19) . . ?
B9 B7 B8 56.75(16) . . ?
B4 B7 B8 101.69(19) . . ?
B1 B7 B8 58.92(16) . . ?
B6 B7 B8 89.99(18) . . ?
B9 B7 H7 119.5 . . ?
B4 B7 H7 120.8 . . ?
B1 B7 H7 121.1 . . ?
B6 B7 H7 131.3 . . ?
B8 B7 H7 131.0 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
B9 B8 B1 111.0(2) . . ?
B9 B8 B2 110.6(2) . . ?
B1 B8 B2 61.01(16) . . ?
B9 B8 B7 56.63(16) . . ?
B1 B8 B7 59.69(16) . . ?
B2 B8 B7 102.41(19) . . ?
B9 B8 B5 56.55(16) . . ?
B1 B8 B5 101.71(19) . . ?
B2 B8 B5 58.91(16) . . ?
B7 B8 B5 90.25(18) . . ?
B9 B8 H8A 119.6 . . ?
B1 B8 H8A 120.4 . . ?
B2 B8 H8A 120.6 . . ?
B7 B8 H8A 130.6 . . ?
B5 B8 H8A 131.3 . . ?
C4 C9 C8 122.0(2) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N1 B9 B6 128.5(2) . . ?
N1 B9 B7 132.3(2) . . ?
B6 B9 B7 66.57(17) . . ?
N1 B9 B5 125.2(2) . . ?
B6 B9 B5 67.04(18) . . ?
B7 B9 B5 102.5(2) . . ?
N1 B9 B8 129.5(2) . . ?
B6 B9 B8 101.9(2) . . ?
B7 B9 B8 66.62(17) . . ?
B5 B9 B8 66.80(18) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 B10 B14 108.8(2) . . ?
C23 B10 B15 108.4(2) . . ?
B14 B10 B15 61.39(16) . . ?
C23 B10 B11 54.93(15) . . ?
B14 B10 B11 59.61(15) . . ?
B15 B10 B11 102.1(2) . . ?
C23 B10 B13 55.01(15) . . ?
B14 B10 B13 102.3(2) . . ?
B15 B10 B13 59.15(16) . . ?
B11 B10 B13 89.74(18) . . ?
C23 B10 H10 121.9 . . ?
B14 B10 H10 120.5 . . ?
B15 B10 H10 120.9 . . ?
B11 B10 H10 131.0 . . ?
B13 B10 H10 131.0 . . ?
N1 C11 C12 122.8(2) . . ?
N1 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C23 B11 B17 109.2(2) . . ?
C23 B11 B14 108.7(2) . . ?
B17 B11 B14 61.99(16) . . ?
C23 B11 B12 55.12(16) . . ?
B17 B11 B12 59.69(16) . . ?
B14 B11 B12 102.68(19) . . ?
C23 B11 B10 55.34(15) . . ?
B17 B11 B10 102.92(19) . . ?
B14 B11 B10 59.12(15) . . ?
B12 B11 B10 90.35(18) . . ?
C23 B11 H11A 121.7 . . ?
B17 B11 H11A 120.1 . . ?
B14 B11 H11A 120.5 . . ?
B12 B11 H11A 130.7 . . ?
B10 B11 H11A 130.7 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C23 B12 B17 108.5(2) . . ?
C23 B12 B16 108.6(2) . . ?
B17 B12 B16 61.87(16) . . ?
C23 B12 B11 55.08(15) . . ?
B17 B12 B11 58.96(16) . . ?
B16 B12 B11 102.15(19) . . ?
C23 B12 B13 55.13(16) . . ?
B17 B12 B13 102.42(19) . . ?
B16 B12 B13 59.27(16) . . ?
B11 B12 B13 89.86(18) . . ?
C23 B12 H12A 121.8 . . ?
B17 B12 H12A 120.6 . . ?
B16 B12 H12A 120.5 . . ?
B11 B12 H12A 131.1 . . ?
B13 B12 H12A 130.9 . . ?
O2 C13 C14 115.7(2) . . ?
O2 C13 C12 126.0(2) . . ?
C14 C13 C12 118.3(2) . . ?
C23 B13 B15 109.0(2) . . ?
C23 B13 B16 108.7(2) . . ?
B15 B13 B16 61.26(16) . . ?
C23 B13 B12 54.94(16) . . ?
B15 B13 B12 102.44(19) . . ?
B16 B13 B12 59.58(16) . . ?
C23 B13 B10 55.18(16) . . ?
B15 B13 B10 59.69(16) . . ?
B16 B13 B10 102.43(19) . . ?
B12 B13 B10 90.04(18) . . ?
C23 B13 H13 121.7 . . ?
B15 B13 H13 120.5 . . ?
B16 B13 H13 120.6 . . ?
B12 B13 H13 130.9 . . ?
B10 B13 H13 130.7 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
B18 B14 B10 111.5(2) . . ?
B18 B14 B11 110.5(2) . . ?
B10 B14 B11 61.28(16) . . ?
B18 B14 B15 56.78(16) . . ?
B10 B14 B15 59.75(16) . . ?
B11 B14 B15 102.09(19) . . ?
B18 B14 B17 56.71(16) . . ?
B10 B14 B17 102.02(19) . . ?
B11 B14 B17 58.58(16) . . ?
B15 B14 B17 90.12(18) . . ?
B18 B14 H14A 119.3 . . ?
B10 B14 H14A 120.0 . . ?
B11 B14 H14A 120.8 . . ?
B15 B14 H14A 130.8 . . ?
B17 B14 H14A 131.3 . . ?
N1 C15 C14 122.2(2) . . ?
N1 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
B18 B15 B13 111.0(2) . . ?
B18 B15 B10 110.5(2) . . ?
B13 B15 B10 61.16(16) . . ?
B18 B15 B16 56.82(16) . . ?
B13 B15 B16 59.41(16) . . ?
B10 B15 B16 102.16(19) . . ?
B18 B15 B14 56.58(16) . . ?
B13 B15 B14 101.9(2) . . ?
B10 B15 B14 58.85(16) . . ?
B16 B15 B14 90.34(18) . . ?
B18 B15 H15A 119.5 . . ?
B13 B15 H15A 120.4 . . ?
B10 B15 H15A 120.7 . . ?
B16 B15 H15A 130.7 . . ?
B14 B15 H15A 131.2 . . ?
O2 C16 C17 107.2(2) . . ?
O2 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
B18 B16 B13 111.0(2) . . ?
B18 B16 B12 110.6(2) . . ?
B13 B16 B12 61.14(16) . . ?
B18 B16 B15 56.81(16) . . ?
B13 B16 B15 59.33(16) . . ?
B12 B16 B15 102.2(2) . . ?
B18 B16 B17 56.53(16) . . ?
B13 B16 B17 101.6(2) . . ?
B12 B16 B17 58.88(16) . . ?
B15 B16 B17 90.07(18) . . ?
B18 B16 H16 119.5 . . ?
B13 B16 H16 120.5 . . ?
B12 B16 H16 120.6 . . ?
B15 B16 H16 130.8 . . ?
B17 B16 H16 131.4 . . ?
C18 C17 C16 114.3(2) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
B18 B17 B11 110.9(2) . . ?
B18 B17 B12 110.8(2) . . ?
B11 B17 B12 61.35(16) . . ?
B18 B17 B14 56.36(16) . . ?
B11 B17 B14 59.42(16) . . ?
B12 B17 B14 102.0(2) . . ?
B18 B17 B16 56.38(15) . . ?
B11 B17 B16 101.99(19) . . ?
B12 B17 B16 59.25(16) . . ?
B14 B17 B16 89.47(18) . . ?
B18 B17 H17 119.6 . . ?
B11 B17 H17 120.3 . . ?
B12 B17 H17 120.3 . . ?
B14 B17 H17 131.3 . . ?
B16 B17 H17 131.4 . . ?
C17 C18 C19 112.1(2) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 B18 B14 127.8(2) . . ?
N2 B18 B15 130.6(2) . . ?
B14 B18 B15 66.64(18) . . ?
N2 B18 B16 130.0(2) . . ?
B14 B18 B16 102.2(2) . . ?
B15 B18 B16 66.37(18) . . ?
N2 B18 B17 127.2(2) . . ?
B14 B18 B17 66.93(18) . . ?
B15 B18 B17 102.1(2) . . ?
B16 B18 B17 67.09(18) . . ?
C20 C19 C18 112.7(2) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 114.7(2) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 114.4(2) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 B11 125.7(2) . . ?
C24 C23 B12 126.9(2) . . ?
B11 C23 B12 69.80(18) . . ?
C24 C23 B13 126.5(2) . . ?
B11 C23 B13 107.9(2) . . ?
B12 C23 B13 69.93(19) . . ?
C24 C23 B10 124.9(2) . . ?
B11 C23 B10 69.73(17) . . ?
B12 C23 B10 108.2(2) . . ?
B13 C23 B10 69.81(18) . . ?
C23 C24 C25 113.8(2) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.5(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C31 117.4(2) . . ?
C27 C26 C25 122.1(2) . . ?
C31 C26 C25 120.5(2) . . ?
C26 C27 C28 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
O3 C29 C30 115.8(2) . . ?
O3 C29 C28 125.0(2) . . ?
C30 C29 C28 119.2(2) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 122.2(2) . . ?
N2 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O4 C35 C36 124.9(2) . . ?
O4 C35 C34 116.5(2) . . ?
C36 C35 C34 118.6(2) . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N2 C37 C36 122.9(2) . . ?
N2 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
O4 C38 C39 107.6(2) . . ?
O4 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O4 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 113.8(2) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 C41 112.9(2) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 114.7(2) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 113.2(2) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 112.8(2) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
B8 B1 C1 C2 147.2(2) . . . . ?
B7 B1 C1 C2 -147.4(2) . . . . ?
B4 B1 C1 C2 -120.4(3) . . . . ?
B2 B1 C1 C2 120.1(3) . . . . ?
B8 B1 C1 B3 -32.7(3) . . . . ?
B7 B1 C1 B3 32.8(3) . . . . ?
B4 B1 C1 B3 59.71(19) . . . . ?
B2 B1 C1 B3 -59.7(2) . . . . ?
B8 B1 C1 B2 27.0(2) . . . . ?
B7 B1 C1 B2 92.5(2) . . . . ?
B4 B1 C1 B2 119.4(2) . . . . ?
B8 B1 C1 B4 -92.4(2) . . . . ?
B7 B1 C1 B4 -26.9(2) . . . . ?
B2 B1 C1 B4 -119.4(2) . . . . ?
C2 C1 B2 B5 147.5(2) . . . . ?
B3 C1 B2 B5 26.6(2) . . . . ?
B4 C1 B2 B5 -33.4(3) . . . . ?
B1 C1 B2 B5 -92.1(2) . . . . ?
C2 C1 B2 B8 -147.1(2) . . . . ?
B3 C1 B2 B8 92.0(2) . . . . ?
B4 C1 B2 B8 32.0(3) . . . . ?
B1 C1 B2 B8 -26.7(2) . . . . ?
C2 C1 B2 B1 -120.3(3) . . . . ?
B3 C1 B2 B1 118.7(2) . . . . ?
B4 C1 B2 B1 58.74(19) . . . . ?
C2 C1 B2 B3 121.0(3) . . . . ?
B4 C1 B2 B3 -59.96(19) . . . . ?
B1 C1 B2 B3 -118.7(2) . . . . ?
B8 B1 B2 C1 -150.3(2) . . . . ?
B7 B1 B2 C1 -104.7(2) . . . . ?
B4 B1 B2 C1 -45.78(16) . . . . ?
C1 B1 B2 B5 104.5(2) . . . . ?
B8 B1 B2 B5 -45.75(18) . . . . ?
B7 B1 B2 B5 -0.2(2) . . . . ?
B4 B1 B2 B5 58.7(2) . . . . ?
C1 B1 B2 B8 150.3(2) . . . . ?
B7 B1 B2 B8 45.60(18) . . . . ?
B4 B1 B2 B8 104.49(19) . . . . ?
C1 B1 B2 B3 45.87(16) . . . . ?
B8 B1 B2 B3 -104.39(19) . . . . ?
B7 B1 B2 B3 -58.8(2) . . . . ?
B4 B1 B2 B3 0.10(18) . . . . ?
B3 C1 C2 C3 -45.6(4) . . . . ?
B2 C1 C2 C3 -135.9(3) . . . . ?
B4 C1 C2 C3 45.2(3) . . . . ?
B1 C1 C2 C3 134.6(3) . . . . ?
C2 C1 B3 B6 147.4(2) . . . . ?
B2 C1 B3 B6 -92.1(2) . . . . ?
B4 C1 B3 B6 26.5(2) . . . . ?
B1 C1 B3 B6 -32.7(3) . . . . ?
C2 C1 B3 B5 -146.9(2) . . . . ?
B2 C1 B3 B5 -26.5(2) . . . . ?
B4 C1 B3 B5 92.1(2) . . . . ?
B1 C1 B3 B5 32.9(3) . . . . ?
C2 C1 B3 B2 -120.4(3) . . . . ?
B4 C1 B3 B2 118.6(2) . . . . ?
B1 C1 B3 B2 59.4(2) . . . . ?
C2 C1 B3 B4 120.9(3) . . . . ?
B2 C1 B3 B4 -118.6(2) . . . . ?
B1 C1 B3 B4 -59.2(2) . . . . ?
B5 B2 B3 C1 -150.6(2) . . . . ?
B8 B2 B3 C1 -104.5(2) . . . . ?
B1 B2 B3 C1 -46.23(17) . . . . ?
C1 B2 B3 B6 104.4(2) . . . . ?
B5 B2 B3 B6 -46.20(18) . . . . ?
B8 B2 B3 B6 -0.1(2) . . . . ?
B1 B2 B3 B6 58.1(2) . . . . ?
C1 B2 B3 B5 150.6(2) . . . . ?
B8 B2 B3 B5 46.05(18) . . . . ?
B1 B2 B3 B5 104.33(19) . . . . ?
C1 B2 B3 B4 46.14(17) . . . . ?
B5 B2 B3 B4 -104.42(19) . . . . ?
B8 B2 B3 B4 -58.4(2) . . . . ?
B1 B2 B3 B4 -0.09(18) . . . . ?
C1 C2 C3 C4 -171.0(2) . . . . ?
C2 C3 C4 C9 -122.6(3) . . . . ?
C2 C3 C4 C5 58.2(3) . . . . ?
C2 C1 B4 B6 -147.6(2) . . . . ?
B3 C1 B4 B6 -26.54(19) . . . . ?
B2 C1 B4 B6 33.4(3) . . . . ?
B1 C1 B4 B6 92.2(2) . . . . ?
C2 C1 B4 B7 147.2(2) . . . . ?
B3 C1 B4 B7 -91.8(2) . . . . ?
B2 C1 B4 B7 -31.9(3) . . . . ?
B1 C1 B4 B7 26.97(19) . . . . ?
C2 C1 B4 B1 120.2(3) . . . . ?
B3 C1 B4 B1 -118.8(2) . . . . ?
B2 C1 B4 B1 -58.85(19) . . . . ?
C2 C1 B4 B3 -121.0(3) . . . . ?
B2 C1 B4 B3 59.9(2) . . . . ?
B1 C1 B4 B3 118.8(2) . . . . ?
B8 B1 B4 C1 104.8(2) . . . . ?
B7 B1 B4 C1 150.3(2) . . . . ?
B2 B1 B4 C1 45.68(17) . . . . ?
C1 B1 B4 B6 -104.3(2) . . . . ?
B8 B1 B4 B6 0.6(2) . . . . ?
B7 B1 B4 B6 46.04(18) . . . . ?
B2 B1 B4 B6 -58.6(2) . . . . ?
C1 B1 B4 B7 -150.3(2) . . . . ?
B8 B1 B4 B7 -45.48(18) . . . . ?
B2 B1 B4 B7 -104.62(19) . . . . ?
C1 B1 B4 B3 -45.77(16) . . . . ?
B8 B1 B4 B3 59.0(2) . . . . ?
B7 B1 B4 B3 104.53(19) . . . . ?
B2 B1 B4 B3 -0.09(18) . . . . ?
B6 B3 B4 C1 -150.5(2) . . . . ?
B5 B3 B4 C1 -104.5(2) . . . . ?
B2 B3 B4 C1 -46.13(17) . . . . ?
C1 B3 B4 B6 150.5(2) . . . . ?
B5 B3 B4 B6 45.99(18) . . . . ?
B2 B3 B4 B6 104.35(19) . . . . ?
C1 B3 B4 B7 105.1(2) . . . . ?
B6 B3 B4 B7 -45.40(17) . . . . ?
B5 B3 B4 B7 0.6(2) . . . . ?
B2 B3 B4 B7 59.0(2) . . . . ?
C1 B3 B4 B1 46.22(16) . . . . ?
B6 B3 B4 B1 -104.26(19) . . . . ?
B5 B3 B4 B1 -58.3(2) . . . . ?
B2 B3 B4 B1 0.09(18) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C1 B2 B5 B9 77.6(3) . . . . ?
B8 B2 B5 B9 -24.1(2) . . . . ?
B1 B2 B5 B9 20.3(3) . . . . ?
B3 B2 B5 B9 102.8(2) . . . . ?
C1 B2 B5 B3 -25.14(19) . . . . ?
B8 B2 B5 B3 -126.8(2) . . . . ?
B1 B2 B5 B3 -82.48(19) . . . . ?
C1 B2 B5 B8 101.7(2) . . . . ?
B1 B2 B5 B8 44.37(18) . . . . ?
B3 B2 B5 B8 126.8(2) . . . . ?
C1 B2 B5 B6 19.3(3) . . . . ?
B8 B2 B5 B6 -82.36(19) . . . . ?
B1 B2 B5 B6 -38.0(2) . . . . ?
B3 B2 B5 B6 44.48(17) . . . . ?
C1 B3 B5 B9 -78.3(3) . . . . ?
B6 B3 B5 B9 23.26(19) . . . . ?
B2 B3 B5 B9 -103.6(2) . . . . ?
B4 B3 B5 B9 -21.2(3) . . . . ?
C1 B3 B5 B2 25.2(2) . . . . ?
B6 B3 B5 B2 126.8(2) . . . . ?
B4 B3 B5 B2 82.39(19) . . . . ?
C1 B3 B5 B8 -19.6(3) . . . . ?
B6 B3 B5 B8 81.94(19) . . . . ?
B2 B3 B5 B8 -44.88(18) . . . . ?
B4 B3 B5 B8 37.5(2) . . . . ?
C1 B3 B5 B6 -101.6(2) . . . . ?
B2 B3 B5 B6 -126.8(2) . . . . ?
B4 B3 B5 B6 -44.43(17) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C1 B4 B6 B9 -78.1(3) . . . . ?
B7 B4 B6 B9 24.4(2) . . . . ?
B1 B4 B6 B9 -20.7(3) . . . . ?
B3 B4 B6 B9 -103.2(2) . . . . ?
C1 B4 B6 B3 25.13(19) . . . . ?
B7 B4 B6 B3 127.6(2) . . . . ?
B1 B4 B6 B3 82.47(19) . . . . ?
C1 B4 B6 B7 -102.4(2) . . . . ?
B1 B4 B6 B7 -45.10(18) . . . . ?
B3 B4 B6 B7 -127.6(2) . . . . ?
C1 B4 B6 B5 -19.4(2) . . . . ?
B7 B4 B6 B5 83.03(19) . . . . ?
B1 B4 B6 B5 37.9(2) . . . . ?
B3 B4 B6 B5 -44.54(18) . . . . ?
C1 B3 B6 B9 78.5(3) . . . . ?
B5 B3 B6 B9 -23.37(19) . . . . ?
B2 B3 B6 B9 21.3(2) . . . . ?
B4 B3 B6 B9 103.7(2) . . . . ?
C1 B3 B6 B4 -25.29(19) . . . . ?
B5 B3 B6 B4 -127.1(2) . . . . ?
B2 B3 B6 B4 -82.39(19) . . . . ?
C1 B3 B6 B7 19.4(3) . . . . ?
B5 B3 B6 B7 -82.46(19) . . . . ?
B2 B3 B6 B7 -37.8(2) . . . . ?
B4 B3 B6 B7 44.64(18) . . . . ?
C1 B3 B6 B5 101.8(2) . . . . ?
B2 B3 B6 B5 44.71(18) . . . . ?
B4 B3 B6 B5 127.1(2) . . . . ?
B2 B5 B6 B9 107.8(2) . . . . ?
B3 B5 B6 B9 153.7(2) . . . . ?
B8 B5 B6 B9 49.15(17) . . . . ?
B9 B5 B6 B4 -107.8(2) . . . . ?
B2 B5 B6 B4 0.1(2) . . . . ?
B3 B5 B6 B4 45.91(18) . . . . ?
B8 B5 B6 B4 -58.6(2) . . . . ?
B9 B5 B6 B3 -153.7(2) . . . . ?
B2 B5 B6 B3 -45.84(18) . . . . ?
B8 B5 B6 B3 -104.54(19) . . . . ?
B9 B5 B6 B7 -48.73(17) . . . . ?
B2 B5 B6 B7 59.1(2) . . . . ?
B3 B5 B6 B7 104.95(19) . . . . ?
B8 B5 B6 B7 0.41(18) . . . . ?
C10 O1 C7 C8 3.2(4) . . . . ?
C10 O1 C7 C6 -177.6(2) . . . . ?
C5 C6 C7 O1 -179.5(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C1 B4 B7 B9 76.9(2) . . . . ?
B6 B4 B7 B9 -24.17(19) . . . . ?
B1 B4 B7 B9 102.5(2) . . . . ?
B3 B4 B7 B9 20.1(2) . . . . ?
C1 B4 B7 B1 -25.63(19) . . . . ?
B6 B4 B7 B1 -126.7(2) . . . . ?
B3 B4 B7 B1 -82.41(19) . . . . ?
C1 B4 B7 B6 101.0(2) . . . . ?
B1 B4 B7 B6 126.7(2) . . . . ?
B3 B4 B7 B6 44.27(17) . . . . ?
C1 B4 B7 B8 18.2(2) . . . . ?
B6 B4 B7 B8 -82.82(19) . . . . ?
B1 B4 B7 B8 43.86(17) . . . . ?
B3 B4 B7 B8 -38.6(2) . . . . ?
C1 B1 B7 B9 -77.2(3) . . . . ?
B8 B1 B7 B9 24.83(19) . . . . ?
B4 B1 B7 B9 -102.8(2) . . . . ?
B2 B1 B7 B9 -19.9(3) . . . . ?
C1 B1 B7 B4 25.58(19) . . . . ?
B8 B1 B7 B4 127.6(2) . . . . ?
B2 B1 B7 B4 82.87(19) . . . . ?
C1 B1 B7 B6 -18.9(3) . . . . ?
B8 B1 B7 B6 83.18(19) . . . . ?
B4 B1 B7 B6 -44.43(17) . . . . ?
B2 B1 B7 B6 38.4(2) . . . . ?
C1 B1 B7 B8 -102.0(2) . . . . ?
B4 B1 B7 B8 -127.6(2) . . . . ?
B2 B1 B7 B8 -44.74(18) . . . . ?
B4 B6 B7 B9 152.7(2) . . . . ?
B3 B6 B7 B9 107.0(2) . . . . ?
B5 B6 B7 B9 48.57(18) . . . . ?
B9 B6 B7 B4 -152.7(2) . . . . ?
B3 B6 B7 B4 -45.70(18) . . . . ?
B5 B6 B7 B4 -104.11(19) . . . . ?
B9 B6 B7 B1 -107.2(2) . . . . ?
B4 B6 B7 B1 45.44(18) . . . . ?
B3 B6 B7 B1 -0.3(2) . . . . ?
B5 B6 B7 B1 -58.7(2) . . . . ?
B9 B6 B7 B8 -48.99(17) . . . . ?
B4 B6 B7 B8 103.70(19) . . . . ?
B3 B6 B7 B8 58.0(2) . . . . ?
B5 B6 B7 B8 -0.42(18) . . . . ?
O1 C7 C8 C9 179.1(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C1 B1 B8 B9 77.0(3) . . . . ?
B7 B1 B8 B9 -24.9(2) . . . . ?
B4 B1 B8 B9 19.6(3) . . . . ?
B2 B1 B8 B9 102.6(2) . . . . ?
C1 B1 B8 B2 -25.57(19) . . . . ?
B7 B1 B8 B2 -127.5(2) . . . . ?
B4 B1 B8 B2 -82.99(19) . . . . ?
C1 B1 B8 B7 101.9(2) . . . . ?
B4 B1 B8 B7 44.49(18) . . . . ?
B2 B1 B8 B7 127.5(2) . . . . ?
C1 B1 B8 B5 18.6(3) . . . . ?
B7 B1 B8 B5 -83.34(19) . . . . ?
B4 B1 B8 B5 -38.9(2) . . . . ?
B2 B1 B8 B5 44.14(18) . . . . ?
C1 B2 B8 B9 -77.7(3) . . . . ?
B5 B2 B8 B9 23.9(2) . . . . ?
B1 B2 B8 B9 -103.3(2) . . . . ?
B3 B2 B8 B9 -20.9(3) . . . . ?
C1 B2 B8 B1 25.56(19) . . . . ?
B5 B2 B8 B1 127.2(2) . . . . ?
B3 B2 B8 B1 82.37(19) . . . . ?
C1 B2 B8 B7 -19.0(2) . . . . ?
B5 B2 B8 B7 82.68(19) . . . . ?
B1 B2 B8 B7 -44.55(17) . . . . ?
B3 B2 B8 B7 37.8(2) . . . . ?
C1 B2 B8 B5 -101.7(2) . . . . ?
B1 B2 B8 B5 -127.2(2) . . . . ?
B3 B2 B8 B5 -44.85(17) . . . . ?
B4 B7 B8 B9 107.1(2) . . . . ?
B1 B7 B8 B9 151.9(2) . . . . ?
B6 B7 B8 B9 48.90(17) . . . . ?
B9 B7 B8 B1 -151.9(2) . . . . ?
B4 B7 B8 B1 -44.85(17) . . . . ?
B6 B7 B8 B1 -103.03(19) . . . . ?
B9 B7 B8 B2 -106.6(2) . . . . ?
B4 B7 B8 B2 0.4(2) . . . . ?
B1 B7 B8 B2 45.30(18) . . . . ?
B6 B7 B8 B2 -57.7(2) . . . . ?
B9 B7 B8 B5 -48.48(17) . . . . ?
B4 B7 B8 B5 58.59(19) . . . . ?
B1 B7 B8 B5 103.44(19) . . . . ?
B6 B7 B8 B5 0.42(18) . . . . ?
B2 B5 B8 B9 -152.9(2) . . . . ?
B3 B5 B8 B9 -107.0(2) . . . . ?
B6 B5 B8 B9 -48.95(17) . . . . ?
B9 B5 B8 B1 107.6(2) . . . . ?
B2 B5 B8 B1 -45.34(18) . . . . ?
B3 B5 B8 B1 0.6(2) . . . . ?
B6 B5 B8 B1 58.6(2) . . . . ?
B9 B5 B8 B2 152.9(2) . . . . ?
B3 B5 B8 B2 45.91(18) . . . . ?
B6 B5 B8 B2 103.97(19) . . . . ?
B9 B5 B8 B7 48.54(17) . . . . ?
B2 B5 B8 B7 -104.38(19) . . . . ?
B3 B5 B8 B7 -58.5(2) . . . . ?
B6 B5 B8 B7 -0.41(18) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C3 C4 C9 C8 -179.4(2) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
C11 N1 B9 B6 48.6(4) . . . . ?
C15 N1 B9 B6 -126.0(3) . . . . ?
C11 N1 B9 B7 -43.5(4) . . . . ?
C15 N1 B9 B7 141.9(3) . . . . ?
C11 N1 B9 B5 135.8(3) . . . . ?
C15 N1 B9 B5 -38.8(3) . . . . ?
C11 N1 B9 B8 -136.7(3) . . . . ?
C15 N1 B9 B8 48.8(4) . . . . ?
B4 B6 B9 N1 -151.6(2) . . . . ?
B3 B6 B9 N1 141.7(2) . . . . ?
B7 B6 B9 N1 -126.4(3) . . . . ?
B5 B6 B9 N1 117.6(3) . . . . ?
B4 B6 B9 B7 -25.2(2) . . . . ?
B3 B6 B9 B7 -91.9(2) . . . . ?
B5 B6 B9 B7 -116.1(2) . . . . ?
B4 B6 B9 B5 90.8(2) . . . . ?
B3 B6 B9 B5 24.1(2) . . . . ?
B7 B6 B9 B5 116.1(2) . . . . ?
B4 B6 B9 B8 32.6(3) . . . . ?
B3 B6 B9 B8 -34.1(3) . . . . ?
B7 B6 B9 B8 57.80(19) . . . . ?
B5 B6 B9 B8 -58.25(19) . . . . ?
B4 B7 B9 N1 146.3(3) . . . . ?
B1 B7 B9 N1 -148.4(3) . . . . ?
B6 B7 B9 N1 121.5(3) . . . . ?
B8 B7 B9 N1 -123.0(3) . . . . ?
B4 B7 B9 B6 24.8(2) . . . . ?
B1 B7 B9 B6 90.1(2) . . . . ?
B8 B7 B9 B6 115.5(2) . . . . ?
B4 B7 B9 B5 -33.1(3) . . . . ?
B1 B7 B9 B5 32.2(3) . . . . ?
B6 B7 B9 B5 -57.91(19) . . . . ?
B8 B7 B9 B5 57.64(19) . . . . ?
B4 B7 B9 B8 -90.7(2) . . . . ?
B1 B7 B9 B8 -25.5(2) . . . . ?
B6 B7 B9 B8 -115.5(2) . . . . ?
B2 B5 B9 N1 147.9(2) . . . . ?
B3 B5 B9 N1 -145.8(2) . . . . ?
B8 B5 B9 N1 123.0(3) . . . . ?
B6 B5 B9 N1 -121.9(3) . . . . ?
B2 B5 B9 B6 -90.2(2) . . . . ?
B3 B5 B9 B6 -24.0(2) . . . . ?
B8 B5 B9 B6 -115.1(2) . . . . ?
B2 B5 B9 B7 -32.6(3) . . . . ?
B3 B5 B9 B7 33.6(3) . . . . ?
B8 B5 B9 B7 -57.52(18) . . . . ?
B6 B5 B9 B7 57.59(18) . . . . ?
B2 B5 B9 B8 24.9(2) . . . . ?
B3 B5 B9 B8 91.1(2) . . . . ?
B6 B5 B9 B8 115.1(2) . . . . ?
B1 B8 B9 N1 152.3(2) . . . . ?
B2 B8 B9 N1 -142.0(2) . . . . ?
B7 B8 B9 N1 126.5(3) . . . . ?
B5 B8 B9 N1 -117.4(3) . . . . ?
B1 B8 B9 B6 -32.0(3) . . . . ?
B2 B8 B9 B6 33.8(3) . . . . ?
B7 B8 B9 B6 -57.77(19) . . . . ?
B5 B8 B9 B6 58.42(19) . . . . ?
B1 B8 B9 B7 25.8(2) . . . . ?
B2 B8 B9 B7 91.6(2) . . . . ?
B5 B8 B9 B7 116.2(2) . . . . ?
B1 B8 B9 B5 -90.4(2) . . . . ?
B2 B8 B9 B5 -24.6(2) . . . . ?
B7 B8 B9 B5 -116.2(2) . . . . ?
C15 N1 C11 C12 1.7(3) . . . . ?
B9 N1 C11 C12 -173.0(2) . . . . ?
B14 B10 B11 C23 -150.2(2) . . . . ?
B15 B10 B11 C23 -104.1(2) . . . . ?
B13 B10 B11 C23 -45.78(17) . . . . ?
C23 B10 B11 B17 104.5(2) . . . . ?
B14 B10 B11 B17 -45.69(18) . . . . ?
B15 B10 B11 B17 0.4(2) . . . . ?
B13 B10 B11 B17 58.7(2) . . . . ?
C23 B10 B11 B14 150.2(2) . . . . ?
B15 B10 B11 B14 46.13(18) . . . . ?
B13 B10 B11 B14 104.43(19) . . . . ?
C23 B10 B11 B12 45.61(17) . . . . ?
B14 B10 B11 B12 -104.60(19) . . . . ?
B15 B10 B11 B12 -58.5(2) . . . . ?
B13 B10 B11 B12 -0.17(18) . . . . ?
N1 C11 C12 C13 0.4(4) . . . . ?
B17 B11 B12 C23 -150.6(2) . . . . ?
B14 B11 B12 C23 -104.1(2) . . . . ?
B10 B11 B12 C23 -45.76(17) . . . . ?
C23 B11 B12 B17 150.6(2) . . . . ?
B14 B11 B12 B17 46.45(18) . . . . ?
B10 B11 B12 B17 104.80(19) . . . . ?
C23 B11 B12 B16 104.4(2) . . . . ?
B17 B11 B12 B16 -46.17(18) . . . . ?
B14 B11 B12 B16 0.3(2) . . . . ?
B10 B11 B12 B16 58.6(2) . . . . ?
C23 B11 B12 B13 45.93(17) . . . . ?
B17 B11 B12 B13 -104.63(19) . . . . ?
B14 B11 B12 B13 -58.2(2) . . . . ?
B10 B11 B12 B13 0.17(18) . . . . ?
C16 O2 C13 C14 179.6(2) . . . . ?
C16 O2 C13 C12 -0.2(4) . . . . ?
C11 C12 C13 O2 177.3(2) . . . . ?
C11 C12 C13 C14 -2.5(4) . . . . ?
B17 B12 B13 C23 -104.0(2) . . . . ?
B16 B12 B13 C23 -150.2(2) . . . . ?
B11 B12 B13 C23 -45.90(17) . . . . ?
C23 B12 B13 B15 104.6(2) . . . . ?
B17 B12 B13 B15 0.6(2) . . . . ?
B16 B12 B13 B15 -45.54(18) . . . . ?
B11 B12 B13 B15 58.7(2) . . . . ?
C23 B12 B13 B16 150.2(2) . . . . ?
B17 B12 B13 B16 46.17(18) . . . . ?
B11 B12 B13 B16 104.26(19) . . . . ?
C23 B12 B13 B10 45.73(17) . . . . ?
B17 B12 B13 B10 -58.3(2) . . . . ?
B16 B12 B13 B10 -104.43(19) . . . . ?
B11 B12 B13 B10 -0.17(18) . . . . ?
B14 B10 B13 C23 104.5(2) . . . . ?
B15 B10 B13 C23 150.0(2) . . . . ?
B11 B10 B13 C23 45.72(17) . . . . ?
C23 B10 B13 B15 -150.0(2) . . . . ?
B14 B10 B13 B15 -45.51(18) . . . . ?
B11 B10 B13 B15 -104.26(19) . . . . ?
C23 B10 B13 B16 -104.3(2) . . . . ?
B14 B10 B13 B16 0.1(2) . . . . ?
B15 B10 B13 B16 45.64(18) . . . . ?
B11 B10 B13 B16 -58.6(2) . . . . ?
C23 B10 B13 B12 -45.55(17) . . . . ?
B14 B10 B13 B12 58.9(2) . . . . ?
B15 B10 B13 B12 104.43(19) . . . . ?
B11 B10 B13 B12 0.17(18) . . . . ?
O2 C13 C14 C15 -177.3(2) . . . . ?
C12 C13 C14 C15 2.5(4) . . . . ?
C23 B10 B14 B18 76.9(3) . . . . ?
B15 B10 B14 B18 -24.3(2) . . . . ?
B11 B10 B14 B18 102.3(2) . . . . ?
B13 B10 B14 B18 19.9(3) . . . . ?
C23 B10 B14 B11 -25.44(19) . . . . ?
B15 B10 B14 B11 -126.6(2) . . . . ?
B13 B10 B14 B11 -82.36(19) . . . . ?
C23 B10 B14 B15 101.1(2) . . . . ?
B11 B10 B14 B15 126.6(2) . . . . ?
B13 B10 B14 B15 44.23(18) . . . . ?
C23 B10 B14 B17 18.1(3) . . . . ?
B15 B10 B14 B17 -83.01(19) . . . . ?
B11 B10 B14 B17 43.57(17) . . . . ?
B13 B10 B14 B17 -38.8(2) . . . . ?
C23 B11 B14 B18 -78.4(3) . . . . ?
B17 B11 B14 B18 23.83(19) . . . . ?
B12 B11 B14 B18 -21.3(3) . . . . ?
B10 B11 B14 B18 -104.0(2) . . . . ?
C23 B11 B14 B10 25.56(19) . . . . ?
B17 B11 B14 B10 127.8(2) . . . . ?
B12 B11 B14 B10 82.69(19) . . . . ?
C23 B11 B14 B15 -19.6(3) . . . . ?
B17 B11 B14 B15 82.6(2) . . . . ?
B12 B11 B14 B15 37.5(2) . . . . ?
B10 B11 B14 B15 -45.19(18) . . . . ?
C23 B11 B14 B17 -102.3(2) . . . . ?
B12 B11 B14 B17 -45.12(17) . . . . ?
B10 B11 B14 B17 -127.8(2) . . . . ?
C11 N1 C15 C14 -1.7(3) . . . . ?
B9 N1 C15 C14 173.1(2) . . . . ?
C13 C14 C15 N1 -0.5(4) . . . . ?
C23 B13 B15 B18 76.8(3) . . . . ?
B16 B13 B15 B18 -24.7(2) . . . . ?
B12 B13 B15 B18 19.9(3) . . . . ?
B10 B13 B15 B18 102.5(2) . . . . ?
C23 B13 B15 B10 -25.75(19) . . . . ?
B16 B13 B15 B10 -127.2(2) . . . . ?
B12 B13 B15 B10 -82.64(19) . . . . ?
C23 B13 B15 B16 101.5(2) . . . . ?
B12 B13 B15 B16 44.58(18) . . . . ?
B10 B13 B15 B16 127.2(2) . . . . ?
C23 B13 B15 B14 18.2(3) . . . . ?
B16 B13 B15 B14 -83.2(2) . . . . ?
B12 B13 B15 B14 -38.7(2) . . . . ?
B10 B13 B15 B14 43.98(18) . . . . ?
C23 B10 B15 B18 -77.8(2) . . . . ?
B14 B10 B15 B18 24.06(19) . . . . ?
B11 B10 B15 B18 -21.0(3) . . . . ?
B13 B10 B15 B18 -103.4(2) . . . . ?
C23 B10 B15 B13 25.59(19) . . . . ?
B14 B10 B15 B13 127.4(2) . . . . ?
B11 B10 B15 B13 82.35(19) . . . . ?
C23 B10 B15 B16 -18.9(2) . . . . ?
B14 B10 B15 B16 82.92(19) . . . . ?
B11 B10 B15 B16 37.8(2) . . . . ?
B13 B10 B15 B16 -44.52(17) . . . . ?
C23 B10 B15 B14 -101.9(2) . . . . ?
B11 B10 B15 B14 -45.09(17) . . . . ?
B13 B10 B15 B14 -127.4(2) . . . . ?
B10 B14 B15 B18 -152.8(2) . . . . ?
B11 B14 B15 B18 -106.7(2) . . . . ?
B17 B14 B15 B18 -48.89(17) . . . . ?
B18 B14 B15 B13 107.5(2) . . . . ?
B10 B14 B15 B13 -45.30(19) . . . . ?
B11 B14 B15 B13 0.8(2) . . . . ?
B17 B14 B15 B13 58.6(2) . . . . ?
B18 B14 B15 B10 152.8(2) . . . . ?
B11 B14 B15 B10 46.07(18) . . . . ?
B17 B14 B15 B10 103.88(19) . . . . ?
B18 B14 B15 B16 48.73(18) . . . . ?
B10 B14 B15 B16 -104.04(19) . . . . ?
B11 B14 B15 B16 -58.0(2) . . . . ?
B17 B14 B15 B16 -0.16(19) . . . . ?
C13 O2 C16 C17 -173.1(2) . . . . ?
C23 B13 B16 B18 -77.2(3) . . . . ?
B15 B13 B16 B18 24.69(19) . . . . ?
B12 B13 B16 B18 -102.7(2) . . . . ?
B10 B13 B16 B18 -20.1(3) . . . . ?
C23 B13 B16 B12 25.48(19) . . . . ?
B15 B13 B16 B12 127.4(2) . . . . ?
B10 B13 B16 B12 82.62(19) . . . . ?
C23 B13 B16 B15 -101.9(2) . . . . ?
B12 B13 B16 B15 -127.4(2) . . . . ?
B10 B13 B16 B15 -44.74(18) . . . . ?
C23 B13 B16 B17 -18.8(3) . . . . ?
B15 B13 B16 B17 83.08(19) . . . . ?
B12 B13 B16 B17 -44.28(18) . . . . ?
B10 B13 B16 B17 38.3(2) . . . . ?
C23 B12 B16 B18 77.7(3) . . . . ?
B17 B12 B16 B18 -23.7(2) . . . . ?
B11 B12 B16 B18 20.8(3) . . . . ?
B13 B12 B16 B18 103.2(2) . . . . ?
C23 B12 B16 B13 -25.52(19) . . . . ?
B17 B12 B16 B13 -127.0(2) . . . . ?
B11 B12 B16 B13 -82.48(19) . . . . ?
C23 B12 B16 B15 18.9(2) . . . . ?
B17 B12 B16 B15 -82.60(19) . . . . ?
B11 B12 B16 B15 -38.1(2) . . . . ?
B13 B12 B16 B15 44.38(18) . . . . ?
C23 B12 B16 B17 101.5(2) . . . . ?
B11 B12 B16 B17 44.50(18) . . . . ?
B13 B12 B16 B17 127.0(2) . . . . ?
B13 B15 B16 B18 -152.2(2) . . . . ?
B10 B15 B16 B18 -106.7(2) . . . . ?
B14 B15 B16 B18 -48.55(17) . . . . ?
B18 B15 B16 B13 152.2(2) . . . . ?
B10 B15 B16 B13 45.53(18) . . . . ?
B14 B15 B16 B13 103.7(2) . . . . ?
B18 B15 B16 B12 106.8(2) . . . . ?
B13 B15 B16 B12 -45.41(18) . . . . ?
B10 B15 B16 B12 0.1(2) . . . . ?
B14 B15 B16 B12 58.3(2) . . . . ?
B18 B15 B16 B17 48.71(17) . . . . ?
B13 B15 B16 B17 -103.51(19) . . . . ?
B10 B15 B16 B17 -58.0(2) . . . . ?
B14 B15 B16 B17 0.16(19) . . . . ?
O2 C16 C17 C18 -56.7(3) . . . . ?
C23 B11 B17 B18 77.7(3) . . . . ?
B14 B11 B17 B18 -23.81(19) . . . . ?
B12 B11 B17 B18 103.0(2) . . . . ?
B10 B11 B17 B18 20.3(3) . . . . ?
C23 B11 B17 B12 -25.27(19) . . . . ?
B14 B11 B17 B12 -126.8(2) . . . . ?
B10 B11 B17 B12 -82.72(19) . . . . ?
C23 B11 B17 B14 101.5(2) . . . . ?
B12 B11 B17 B14 126.8(2) . . . . ?
B10 B11 B17 B14 44.08(17) . . . . ?
C23 B11 B17 B16 19.4(3) . . . . ?
B14 B11 B17 B16 -82.15(19) . . . . ?
B12 B11 B17 B16 44.64(18) . . . . ?
B10 B11 B17 B16 -38.1(2) . . . . ?
C23 B12 B17 B18 -78.0(3) . . . . ?
B16 B12 B17 B18 23.7(2) . . . . ?
B11 B12 B17 B18 -103.2(2) . . . . ?
B13 B12 B17 B18 -21.0(3) . . . . ?
C23 B12 B17 B11 25.14(19) . . . . ?
B16 B12 B17 B11 126.9(2) . . . . ?
B13 B12 B17 B11 82.2(2) . . . . ?
C23 B12 B17 B14 -19.7(3) . . . . ?
B16 B12 B17 B14 82.07(19) . . . . ?
B11 B12 B17 B14 -44.83(17) . . . . ?
B13 B12 B17 B14 37.4(2) . . . . ?
C23 B12 B17 B16 -101.8(2) . . . . ?
B11 B12 B17 B16 -126.9(2) . . . . ?
B13 B12 B17 B16 -44.68(18) . . . . ?
B10 B14 B17 B18 108.0(2) . . . . ?
B11 B14 B17 B18 153.1(2) . . . . ?
B15 B14 B17 B18 48.94(18) . . . . ?
B18 B14 B17 B11 -153.1(2) . . . . ?
B10 B14 B17 B11 -45.10(18) . . . . ?
B15 B14 B17 B11 -104.13(19) . . . . ?
B18 B14 B17 B12 -107.1(2) . . . . ?
B10 B14 B17 B12 0.8(2) . . . . ?
B11 B14 B17 B12 45.94(18) . . . . ?
B15 B14 B17 B12 -58.2(2) . . . . ?
B18 B14 B17 B16 -48.78(17) . . . . ?
B10 B14 B17 B16 59.2(2) . . . . ?
B11 B14 B17 B16 104.29(19) . . . . ?
B15 B14 B17 B16 0.16(19) . . . . ?
B13 B16 B17 B18 -107.6(2) . . . . ?
B12 B16 B17 B18 -153.1(2) . . . . ?
B15 B16 B17 B18 -48.93(18) . . . . ?
B18 B16 B17 B11 107.3(2) . . . . ?
B13 B16 B17 B11 -0.3(2) . . . . ?
B12 B16 B17 B11 -45.85(18) . . . . ?
B15 B16 B17 B11 58.4(2) . . . . ?
B18 B16 B17 B12 153.1(2) . . . . ?
B13 B16 B17 B12 45.59(18) . . . . ?
B15 B16 B17 B12 104.2(2) . . . . ?
B18 B16 B17 B14 48.77(18) . . . . ?
B13 B16 B17 B14 -58.8(2) . . . . ?
B12 B16 B17 B14 -104.4(2) . . . . ?
B15 B16 B17 B14 -0.16(19) . . . . ?
C16 C17 C18 C19 -171.8(2) . . . . ?
C37 N2 B18 B14 -51.2(4) . . . . ?
C33 N2 B18 B14 126.1(3) . . . . ?
C37 N2 B18 B15 39.0(4) . . . . ?
C33 N2 B18 B15 -143.7(3) . . . . ?
C37 N2 B18 B16 130.7(3) . . . . ?
C33 N2 B18 B16 -52.0(4) . . . . ?
C37 N2 B18 B17 -139.3(3) . . . . ?
C33 N2 B18 B17 38.0(4) . . . . ?
B10 B14 B18 N2 149.3(2) . . . . ?
B11 B14 B18 N2 -144.5(2) . . . . ?
B15 B14 B18 N2 124.2(3) . . . . ?
B17 B14 B18 N2 -120.1(3) . . . . ?
B10 B14 B18 B15 25.1(2) . . . . ?
B11 B14 B18 B15 91.3(2) . . . . ?
B17 B14 B18 B15 115.7(2) . . . . ?
B10 B14 B18 B16 -32.2(3) . . . . ?
B11 B14 B18 B16 34.0(3) . . . . ?
B15 B14 B18 B16 -57.31(19) . . . . ?
B17 B14 B18 B16 58.35(19) . . . . ?
B10 B14 B18 B17 -90.5(2) . . . . ?
B11 B14 B18 B17 -24.4(2) . . . . ?
B15 B14 B18 B17 -115.7(2) . . . . ?
B13 B15 B18 N2 148.7(3) . . . . ?
B10 B15 B18 N2 -145.3(3) . . . . ?
B16 B15 B18 N2 123.3(3) . . . . ?
B14 B15 B18 N2 -120.6(3) . . . . ?
B13 B15 B18 B14 -90.6(2) . . . . ?
B10 B15 B18 B14 -24.7(2) . . . . ?
B16 B15 B18 B14 -116.1(2) . . . . ?
B13 B15 B18 B16 25.5(2) . . . . ?
B10 B15 B18 B16 91.4(2) . . . . ?
B14 B15 B18 B16 116.1(2) . . . . ?
B13 B15 B18 B17 -32.6(3) . . . . ?
B10 B15 B18 B17 33.3(3) . . . . ?
B16 B15 B18 B17 -58.08(19) . . . . ?
B14 B15 B18 B17 58.03(19) . . . . ?
B13 B16 B18 N2 -149.5(3) . . . . ?
B12 B16 B18 N2 144.6(3) . . . . ?
B15 B16 B18 N2 -124.1(3) . . . . ?
B17 B16 B18 N2 120.2(3) . . . . ?
B13 B16 B18 B14 32.1(3) . . . . ?
B12 B16 B18 B14 -33.8(3) . . . . ?
B15 B16 B18 B14 57.50(19) . . . . ?
B17 B16 B18 B14 -58.24(19) . . . . ?
B13 B16 B18 B15 -25.4(2) . . . . ?
B12 B16 B18 B15 -91.3(2) . . . . ?
B17 B16 B18 B15 -115.7(2) . . . . ?
B13 B16 B18 B17 90.3(2) . . . . ?
B12 B16 B18 B17 24.4(2) . . . . ?
B15 B16 B18 B17 115.7(2) . . . . ?
B11 B17 B18 N2 145.5(2) . . . . ?
B12 B17 B18 N2 -148.3(2) . . . . ?
B14 B17 B18 N2 120.9(3) . . . . ?
B16 B17 B18 N2 -123.7(3) . . . . ?
B11 B17 B18 B14 24.7(2) . . . . ?
B12 B17 B18 B14 90.9(2) . . . . ?
B16 B17 B18 B14 115.4(2) . . . . ?
B11 B17 B18 B15 -33.2(3) . . . . ?
B12 B17 B18 B15 33.0(3) . . . . ?
B14 B17 B18 B15 -57.83(19) . . . . ?
B16 B17 B18 B15 57.58(19) . . . . ?
B11 B17 B18 B16 -90.7(2) . . . . ?
B12 B17 B18 B16 -24.5(2) . . . . ?
B14 B17 B18 B16 -115.4(2) . . . . ?
C17 C18 C19 C20 178.4(2) . . . . ?
C18 C19 C20 C21 -172.7(2) . . . . ?
C19 C20 C21 C22 65.4(3) . . . . ?
B17 B11 C23 C24 148.3(2) . . . . ?
B14 B11 C23 C24 -145.8(2) . . . . ?
B12 B11 C23 C24 121.6(3) . . . . ?
B10 B11 C23 C24 -119.0(3) . . . . ?
B17 B11 C23 B12 26.7(2) . . . . ?
B14 B11 C23 B12 92.7(2) . . . . ?
B10 B11 C23 B12 119.4(2) . . . . ?
B17 B11 C23 B13 -33.1(3) . . . . ?
B14 B11 C23 B13 32.9(3) . . . . ?
B12 B11 C23 B13 -59.8(2) . . . . ?
B10 B11 C23 B13 59.6(2) . . . . ?
B17 B11 C23 B10 -92.7(2) . . . . ?
B14 B11 C23 B10 -26.8(2) . . . . ?
B12 B11 C23 B10 -119.4(2) . . . . ?
B17 B12 C23 C24 -146.4(2) . . . . ?
B16 B12 C23 C24 147.9(2) . . . . ?
B11 B12 C23 C24 -120.0(3) . . . . ?
B13 B12 C23 C24 121.1(3) . . . . ?
B17 B12 C23 B11 -26.4(2) . . . . ?
B16 B12 C23 B11 -92.0(2) . . . . ?
B13 B12 C23 B11 -118.9(2) . . . . ?
B17 B12 C23 B13 92.5(2) . . . . ?
B16 B12 C23 B13 26.8(2) . . . . ?
B11 B12 C23 B13 118.9(2) . . . . ?
B17 B12 C23 B10 33.0(3) . . . . ?
B16 B12 C23 B10 -32.7(3) . . . . ?
B11 B12 C23 B10 59.35(19) . . . . ?
B13 B12 C23 B10 -59.52(19) . . . . ?
B15 B13 C23 C24 146.2(2) . . . . ?
B16 B13 C23 C24 -148.6(2) . . . . ?
B12 B13 C23 C24 -121.7(3) . . . . ?
B10 B13 C23 C24 119.1(3) . . . . ?
B15 B13 C23 B11 -32.4(3) . . . . ?
B16 B13 C23 B11 32.8(3) . . . . ?
B12 B13 C23 B11 59.7(2) . . . . ?
B10 B13 C23 B11 -59.6(2) . . . . ?
B15 B13 C23 B12 -92.1(2) . . . . ?
B16 B13 C23 B12 -26.9(2) . . . . ?
B10 B13 C23 B12 -119.3(2) . . . . ?
B15 B13 C23 B10 27.2(2) . . . . ?
B16 B13 C23 B10 92.3(2) . . . . ?
B12 B13 C23 B10 119.3(2) . . . . ?
B14 B10 C23 C24 146.9(2) . . . . ?
B15 B10 C23 C24 -147.9(2) . . . . ?
B11 B10 C23 C24 120.0(3) . . . . ?
B13 B10 C23 C24 -121.0(3) . . . . ?
B14 B10 C23 B11 26.9(2) . . . . ?
B15 B10 C23 B11 92.1(2) . . . . ?
B13 B10 C23 B11 119.0(2) . . . . ?
B14 B10 C23 B12 -32.5(3) . . . . ?
B15 B10 C23 B12 32.7(3) . . . . ?
B11 B10 C23 B12 -59.4(2) . . . . ?
B13 B10 C23 B12 59.6(2) . . . . ?
B14 B10 C23 B13 -92.1(2) . . . . ?
B15 B10 C23 B13 -26.9(2) . . . . ?
B11 B10 C23 B13 -119.0(2) . . . . ?
B11 C23 C24 C25 -59.1(3) . . . . ?
B12 C23 C24 C25 31.3(4) . . . . ?
B13 C23 C24 C25 122.5(3) . . . . ?
B10 C23 C24 C25 -148.0(2) . . . . ?
C23 C24 C25 C26 178.4(2) . . . . ?
C24 C25 C26 C27 -131.2(3) . . . . ?
C24 C25 C26 C31 50.9(4) . . . . ?
C31 C26 C27 C28 0.5(4) . . . . ?
C25 C26 C27 C28 -177.5(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C32 O3 C29 C30 -168.7(2) . . . . ?
C32 O3 C29 C28 13.7(4) . . . . ?
C27 C28 C29 O3 177.0(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
O3 C29 C30 C31 -176.2(3) . . . . ?
C28 C29 C30 C31 1.5(4) . . . . ?
C29 C30 C31 C26 -1.5(4) . . . . ?
C27 C26 C31 C30 0.5(4) . . . . ?
C25 C26 C31 C30 178.6(3) . . . . ?
C37 N2 C33 C34 -0.3(4) . . . . ?
B18 N2 C33 C34 -177.7(2) . . . . ?
N2 C33 C34 C35 0.6(4) . . . . ?
C38 O4 C35 C36 3.2(3) . . . . ?
C38 O4 C35 C34 -177.5(2) . . . . ?
C33 C34 C35 O4 -179.7(2) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
O4 C35 C36 C37 179.2(2) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C33 N2 C37 C36 -0.2(4) . . . . ?
B18 N2 C37 C36 177.2(2) . . . . ?
C35 C36 C37 N2 0.4(4) . . . . ?
C35 O4 C38 C39 -176.2(2) . . . . ?
O4 C38 C39 C40 -58.1(3) . . . . ?
C38 C39 C40 C41 177.6(2) . . . . ?
C39 C40 C41 C42 62.7(3) . . . . ?
C40 C41 C42 C43 177.9(2) . . . . ?
C41 C42 C43 C44 174.6(2) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: AcOEt/i-octane solution'
####################################################################### 
# 
# 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_2B_3_b
_database_code_depnum_ccdc_archive 'CCDC 1997916'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H37 B11 O S'
_chemical_formula_sum            'C18 H37 B11 O S'
_chemical_formula_weight         420.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.8806(2)
_cell_length_b                   15.9923(3)
_cell_length_c                   17.1187(2)
_cell_angle_alpha                95.063(2)
_cell_angle_beta                 96.589(3)
_cell_angle_gamma                114.2550(10)
_cell_volume                     3648.22(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    61710
_cell_measurement_theta_min      3.0530
_cell_measurement_theta_max      78.8520

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.213
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_oxdiff_exptl_absorpt_empirical_full_max 1.323
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89459
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13843
_reflns_number_gt                12730
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.2851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         13843
_refine_ls_number_parameters     844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
S1C S 0.39080(2) 0.57711(2) -0.16396(2) 0.01984(7) Uani 1 1 d . . . . .
S1B S -0.02352(2) 0.10907(2) 0.47356(2) 0.02034(8) Uani 1 1 d . . . . .
S1A S 0.72756(2) 0.09504(2) 0.14284(2) 0.02062(8) Uani 1 1 d . . . . .
O8C O -0.12365(8) 0.47031(7) 0.40890(6) 0.0341(2) Uani 1 1 d . . . . .
O8B O 0.37033(7) 0.16568(7) -0.16972(6) 0.0326(2) Uani 1 1 d . . . . .
O8A O 0.22361(8) 0.28076(7) 0.64839(6) 0.0322(2) Uani 1 1 d . . . . .
C4B C 0.24783(10) 0.19499(8) 0.03261(7) 0.0211(3) Uani 1 1 d . . . . .
C2B C 0.16586(10) 0.11520(9) 0.14146(7) 0.0216(3) Uani 1 1 d . . . . .
H2BA H 0.222317 0.100240 0.153805 0.026 Uiso 1 1 calc R U . . .
H2BB H 0.116458 0.065284 0.102108 0.026 Uiso 1 1 calc R U . . .
C4C C 0.07524(10) 0.49465(9) 0.24959(8) 0.0244(3) Uani 1 1 d . . . . .
C14A C 0.77652(10) 0.13569(8) -0.03170(7) 0.0217(3) Uani 1 1 d . . . . .
H14A H 0.729949 0.161263 -0.050965 0.026 Uiso 1 1 calc R U . . .
C1B C 0.12053(9) 0.11812(8) 0.21702(7) 0.0182(2) Uani 1 1 d . . . . .
C2C C 0.10535(9) 0.44691(9) 0.11279(7) 0.0217(3) Uani 1 1 d . . . . .
H2CA H 0.093435 0.384140 0.120711 0.026 Uiso 1 1 calc R U . . .
H2CB H 0.041313 0.446551 0.093384 0.026 Uiso 1 1 calc R U . . .
C19A C 0.79083(10) 0.20779(9) 0.11218(7) 0.0223(3) Uani 1 1 d . . . . .
H19E H 0.742395 0.231549 0.095657 0.027 Uiso 1 1 calc R U . . .
H19F H 0.838501 0.250962 0.156675 0.027 Uiso 1 1 calc R U . . .
C18B C -0.07518(10) 0.22275(9) 0.57030(8) 0.0239(3) Uani 1 1 d . . . . .
H18C H -0.064339 0.285710 0.589101 0.029 Uiso 1 1 calc R U . . .
H18D H -0.053186 0.198365 0.614848 0.029 Uiso 1 1 calc R U . . .
C10A C 0.31688(11) 0.29879(9) 0.54448(8) 0.0295(3) Uani 1 1 d . . . . .
H10E H 0.294558 0.342363 0.529396 0.035 Uiso 1 1 calc R U . . .
C7B C 0.33516(10) 0.17741(9) -0.10078(8) 0.0234(3) Uani 1 1 d . . . . .
C3B C 0.20093(10) 0.20408(9) 0.10463(8) 0.0238(3) Uani 1 1 d . . . . .
H3BA H 0.144466 0.218154 0.089262 0.029 Uiso 1 1 calc R U . . .
H3BB H 0.249299 0.255024 0.143716 0.029 Uiso 1 1 calc R U . . .
C18A C 0.84518(9) 0.19979(9) 0.04344(7) 0.0216(3) Uani 1 1 d . . . . .
H18E H 0.894077 0.176986 0.061109 0.026 Uiso 1 1 calc R U . . .
H18F H 0.881172 0.261198 0.029946 0.026 Uiso 1 1 calc R U . . .
C19C C 0.47496(10) 0.52163(10) -0.15345(8) 0.0245(3) Uani 1 1 d . . . . .
H19A H 0.520537 0.547510 -0.103313 0.029 Uiso 1 1 calc R U . . .
H19B H 0.437061 0.455705 -0.153499 0.029 Uiso 1 1 calc R U . . .
C2A C 0.43260(9) 0.14108(9) 0.39029(7) 0.0227(3) Uani 1 1 d . . . . .
H2AA H 0.398584 0.176008 0.367887 0.027 Uiso 1 1 calc R U . . .
H2AB H 0.382027 0.079569 0.392577 0.027 Uiso 1 1 calc R U . . .
C1A C 0.50170(9) 0.13169(8) 0.33354(7) 0.0195(2) Uani 1 1 d . . . . .
C14B C -0.18727(9) 0.16383(8) 0.54164(7) 0.0205(2) Uani 1 1 d . . . . .
H14B H -0.207665 0.187994 0.495502 0.025 Uiso 1 1 calc R U . . .
C1C C 0.17219(9) 0.47535(8) 0.04919(7) 0.0191(2) Uani 1 1 d . . . . .
C18C C 0.53389(10) 0.53692(9) -0.22207(8) 0.0244(3) Uani 1 1 d . . . . .
H18A H 0.582565 0.511431 -0.213544 0.029 Uiso 1 1 calc R U . . .
H18B H 0.570286 0.603085 -0.221841 0.029 Uiso 1 1 calc R U . . .
C13B C -0.20886(10) 0.06282(9) 0.51492(8) 0.0228(3) Uani 1 1 d . . . . .
H13C H -0.186947 0.038519 0.559574 0.027 Uiso 1 1 calc R U . . .
H13D H -0.280511 0.027046 0.499669 0.027 Uiso 1 1 calc R U . . .
C15B C -0.25048(10) 0.16880(9) 0.60490(8) 0.0233(3) Uani 1 1 d . . . . .
H15C H -0.318630 0.122844 0.586606 0.028 Uiso 1 1 calc R U . . .
H15D H -0.225488 0.152092 0.653112 0.028 Uiso 1 1 calc R U . . .
C7A C 0.28675(10) 0.25499(9) 0.60996(8) 0.0241(3) Uani 1 1 d . . . . .
C14C C 0.46893(9) 0.49289(9) -0.30390(7) 0.0217(3) Uani 1 1 d . . . . .
H14C H 0.433590 0.425986 -0.303671 0.026 Uiso 1 1 calc R U . . .
C5B C 0.18908(10) 0.14985(9) -0.04106(8) 0.0244(3) Uani 1 1 d . . . . .
H5B H 0.119855 0.125717 -0.045948 0.029 Uiso 1 1 calc R U . . .
C12C C 0.32002(10) 0.51650(9) -0.26114(7) 0.0234(3) Uani 1 1 d . . . . .
H12A H 0.284594 0.450820 -0.258694 0.028 Uiso 1 1 calc R U . . .
H12B H 0.271115 0.539881 -0.277219 0.028 Uiso 1 1 calc R U . . .
C15C C 0.53389(10) 0.50761(9) -0.36878(8) 0.0246(3) Uani 1 1 d . . . . .
H15A H 0.490821 0.487676 -0.420225 0.030 Uiso 1 1 calc R U . . .
H15B H 0.576019 0.573415 -0.364880 0.030 Uiso 1 1 calc R U . . .
C11B C 0.35073(10) 0.22906(9) 0.03781(8) 0.0235(3) Uani 1 1 d . . . . .
H11B H 0.391192 0.257751 0.086776 0.028 Uiso 1 1 calc R U . . .
C3C C 0.14895(10) 0.51028(10) 0.19310(8) 0.0282(3) Uani 1 1 d . . . . .
H3CA H 0.205158 0.500548 0.217871 0.034 Uiso 1 1 calc R U . . .
H3CB H 0.174035 0.574334 0.183929 0.034 Uiso 1 1 calc R U . . .
C10B C 0.39518(10) 0.22158(9) -0.02798(8) 0.0235(3) Uani 1 1 d . . . . .
H10B H 0.464409 0.245944 -0.023202 0.028 Uiso 1 1 calc R U . . .
C13C C 0.39040(10) 0.53074(9) -0.32172(8) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.424574 0.596602 -0.323933 0.029 Uiso 1 1 calc R U . . .
H13B H 0.351008 0.500772 -0.373757 0.029 Uiso 1 1 calc R U . . .
C7C C -0.05827(10) 0.47367(9) 0.35764(8) 0.0260(3) Uani 1 1 d . . . . .
C12B C -0.15818(9) 0.04932(9) 0.44563(8) 0.0231(3) Uani 1 1 d . . . . .
H12C H -0.179642 0.073247 0.400514 0.028 Uiso 1 1 calc R U . . .
H12D H -0.177635 -0.016336 0.429978 0.028 Uiso 1 1 calc R U . . .
C15A C 0.83671(10) 0.13121(9) -0.09740(8) 0.0247(3) Uani 1 1 d . . . . .
H15E H 0.891010 0.117095 -0.075375 0.030 Uiso 1 1 calc R U . . .
H15F H 0.793744 0.080252 -0.138780 0.030 Uiso 1 1 calc R U . . .
C6B C 0.23160(10) 0.14020(9) -0.10699(8) 0.0256(3) Uani 1 1 d . . . . .
H6B H 0.191093 0.108920 -0.155408 0.031 Uiso 1 1 calc R U . . .
C11C C 0.01749(10) 0.54458(9) 0.25006(8) 0.0264(3) Uani 1 1 d . . . . .
H11C H 0.023077 0.585362 0.213443 0.032 Uiso 1 1 calc R U . . .
C12A C 0.64910(10) 0.03355(9) 0.04845(8) 0.0259(3) Uani 1 1 d . . . . .
H12E H 0.608640 -0.030526 0.053538 0.031 Uiso 1 1 calc R U . . .
H12F H 0.604661 0.061802 0.032632 0.031 Uiso 1 1 calc R U . . .
C13A C 0.71514(10) 0.03750(9) -0.01428(8) 0.0265(3) Uani 1 1 d . . . . .
H13E H 0.673183 -0.000557 -0.063258 0.032 Uiso 1 1 calc R U . . .
H13F H 0.760583 0.010925 0.003350 0.032 Uiso 1 1 calc R U . . .
C11A C 0.38021(11) 0.27710(10) 0.50202(8) 0.0316(3) Uani 1 1 d . . . . .
H11A H 0.400384 0.307162 0.458761 0.038 Uiso 1 1 calc R U . . .
C6A C 0.32140(10) 0.19117(9) 0.63221(8) 0.0250(3) Uani 1 1 d . . . . .
H6A H 0.302858 0.162485 0.676428 0.030 Uiso 1 1 calc R U . . .
C17A C 0.94494(11) 0.21052(9) -0.19599(8) 0.0288(3) Uani 1 1 d . . . . .
H17G H 0.907546 0.155070 -0.233566 0.043 Uiso 1 1 calc R U . . .
H17H H 1.003728 0.207757 -0.169143 0.043 Uiso 1 1 calc R U . . .
H17I H 0.964088 0.263453 -0.223451 0.043 Uiso 1 1 calc R U . . .
C4A C 0.41451(10) 0.21180(10) 0.52209(8) 0.0288(3) Uani 1 1 d . . . . .
C19B C -0.01168(10) 0.22477(9) 0.50570(8) 0.0247(3) Uani 1 1 d . . . . .
H19C H 0.057807 0.265628 0.526254 0.030 Uiso 1 1 calc R U . . .
H19D H -0.033312 0.248776 0.460710 0.030 Uiso 1 1 calc R U . . .
C5A C 0.38445(10) 0.17001(10) 0.58787(8) 0.0268(3) Uani 1 1 d . . . . .
H5A H 0.406930 0.126550 0.602979 0.032 Uiso 1 1 calc R U . . .
C9B C 0.47403(11) 0.22006(11) -0.17022(9) 0.0340(3) Uani 1 1 d . . . . .
H9BA H 0.488602 0.210613 -0.222604 0.051 Uiso 1 1 calc R U . . .
H9BB H 0.513296 0.201669 -0.133064 0.051 Uiso 1 1 calc R U . . .
H9BC H 0.489889 0.284467 -0.155339 0.051 Uiso 1 1 calc R U . . .
C16A C 0.88063(10) 0.21890(9) -0.13541(8) 0.0255(3) Uani 1 1 d . . . . .
H16E H 0.826688 0.230992 -0.161445 0.031 Uiso 1 1 calc R U . . .
H16F H 0.920878 0.271103 -0.094238 0.031 Uiso 1 1 calc R U . . .
C10C C -0.04763(10) 0.53528(9) 0.30318(8) 0.0267(3) Uani 1 1 d . . . . .
H10C H -0.084498 0.570223 0.302632 0.032 Uiso 1 1 calc R U . . .
C16B C -0.25202(11) 0.26276(10) 0.62534(9) 0.0312(3) Uani 1 1 d . . . . .
H16C H -0.184982 0.308174 0.648201 0.037 Uiso 1 1 calc R U . . .
H16D H -0.272460 0.282110 0.576888 0.037 Uiso 1 1 calc R U . . .
C5C C 0.06377(12) 0.43344(10) 0.30432(9) 0.0329(3) Uani 1 1 d . . . . .
H5C H 0.101313 0.399128 0.305355 0.040 Uiso 1 1 calc R U . . .
C17B C -0.32253(11) 0.26083(10) 0.68361(9) 0.0319(3) Uani 1 1 d . . . . .
H17D H -0.389789 0.219342 0.659741 0.048 Uiso 1 1 calc R U . . .
H17E H -0.318349 0.322063 0.696793 0.048 Uiso 1 1 calc R U . . .
H17F H -0.303924 0.239856 0.731058 0.048 Uiso 1 1 calc R U . . .
B11C B 0.30548(10) 0.53208(9) -0.08862(8) 0.0192(3) Uani 1 1 d . . . . .
C16C C 0.60016(11) 0.45589(10) -0.36479(8) 0.0301(3) Uani 1 1 d . . . . .
H16A H 0.646077 0.478307 -0.314688 0.036 Uiso 1 1 calc R U . . .
H16B H 0.558605 0.390417 -0.365914 0.036 Uiso 1 1 calc R U . . .
B11B B 0.02520(10) 0.11460(10) 0.37580(8) 0.0182(3) Uani 1 1 d . . . . .
C6C C -0.00270(13) 0.42233(10) 0.35765(9) 0.0348(3) Uani 1 1 d . . . . .
H6C H -0.009811 0.380332 0.393360 0.042 Uiso 1 1 calc R U . . .
B2C B 0.11351(10) 0.46788(9) -0.04552(8) 0.0193(3) Uani 1 1 d . . . . .
H2C H 0.032476 0.444796 -0.062542 0.023 Uiso 1 1 calc R U . . .
C9C C -0.13810(12) 0.40576(11) 0.46366(9) 0.0357(3) Uani 1 1 d . . . . .
H9CA H -0.164774 0.344026 0.434935 0.054 Uiso 1 1 calc R U . . .
H9CB H -0.184022 0.410399 0.496985 0.054 Uiso 1 1 calc R U . . .
H9CC H -0.075248 0.419314 0.496000 0.054 Uiso 1 1 calc R U . . .
B5A B 0.44602(11) 0.07773(10) 0.23794(8) 0.0232(3) Uani 1 1 d . . . . .
H5AA H 0.365231 0.049576 0.216125 0.028 Uiso 1 1 calc R U . . .
B1B B 0.02596(10) 0.01625(10) 0.23077(8) 0.0190(3) Uani 1 1 d . . . . .
H1B H -0.004417 -0.048600 0.188541 0.023 Uiso 1 1 calc R U . . .
B2B B 0.14722(10) 0.05946(9) 0.28893(8) 0.0183(3) Uani 1 1 d . . . . .
H2B H 0.195208 0.022742 0.284401 0.022 Uiso 1 1 calc R U . . .
B10B B -0.00072(11) 0.17376(10) 0.29980(8) 0.0202(3) Uani 1 1 d . . . . .
H10D H -0.048749 0.210528 0.303616 0.024 Uiso 1 1 calc R U . . .
B6B B -0.05179(11) 0.04937(10) 0.28505(8) 0.0199(3) Uani 1 1 d . . . . .
H6BA H -0.132582 0.006406 0.279462 0.024 Uiso 1 1 calc R U . . .
B11A B 0.64041(10) 0.11042(10) 0.20970(8) 0.0195(3) Uani 1 1 d . . . . .
B5B B 0.00179(11) 0.11213(10) 0.20915(8) 0.0201(3) Uani 1 1 d . . . . .
H5BA H -0.043924 0.109339 0.152876 0.024 Uiso 1 1 calc R U . . .
B3C B 0.16450(11) 0.38858(9) -0.02207(8) 0.0196(3) Uani 1 1 d . . . . .
H3C H 0.116579 0.314446 -0.023660 0.024 Uiso 1 1 calc R U . . .
C17C C 0.65975(13) 0.46751(12) -0.43258(10) 0.0409(4) Uani 1 1 d . . . . .
H17A H 0.614728 0.441908 -0.482235 0.061 Uiso 1 1 calc R U . . .
H17B H 0.701932 0.435713 -0.425951 0.061 Uiso 1 1 calc R U . . .
H17C H 0.700251 0.532254 -0.432395 0.061 Uiso 1 1 calc R U . . .
C3A C 0.48297(11) 0.18772(13) 0.47475(9) 0.0397(4) Uani 1 1 d . . . . .
H3AA H 0.504744 0.146696 0.501634 0.048 Uiso 1 1 calc R U . . .
H3AB H 0.541797 0.243977 0.472940 0.048 Uiso 1 1 calc R U . . .
B10C B 0.18479(10) 0.43945(9) -0.11024(8) 0.0196(3) Uani 1 1 d . . . . .
H10A H 0.151392 0.398808 -0.169789 0.024 Uiso 1 1 calc R U . . .
B8B B 0.14665(10) 0.12006(9) 0.38023(8) 0.0187(3) Uani 1 1 d . . . . .
H8B H 0.193285 0.122378 0.435833 0.022 Uiso 1 1 calc R U . . .
B1C B 0.19002(10) 0.57708(9) 0.01379(8) 0.0200(3) Uani 1 1 d . . . . .
H1C H 0.158517 0.624376 0.035371 0.024 Uiso 1 1 calc R U . . .
B3B B 0.19779(11) 0.18273(9) 0.30332(8) 0.0196(3) Uani 1 1 d . . . . .
H3B H 0.278458 0.225709 0.307987 0.024 Uiso 1 1 calc R U . . .
B8C B 0.30992(11) 0.61828(9) -0.01391(8) 0.0201(3) Uani 1 1 d . . . . .
H8C H 0.356902 0.692769 -0.011501 0.024 Uiso 1 1 calc R U . . .
C9A C 0.19502(12) 0.23958(11) 0.71765(10) 0.0384(4) Uani 1 1 d . . . . .
H9AA H 0.160251 0.173446 0.703393 0.058 Uiso 1 1 calc R U . . .
H9AB H 0.151986 0.262941 0.739851 0.058 Uiso 1 1 calc R U . . .
H9AC H 0.253641 0.254681 0.756214 0.058 Uiso 1 1 calc R U . . .
B7B B 0.03930(10) 0.01637(9) 0.33469(8) 0.0187(3) Uani 1 1 d . . . . .
H7B H 0.016737 -0.048102 0.360956 0.022 Uiso 1 1 calc R U . . .
B4B B 0.10753(11) 0.21544(10) 0.25438(8) 0.0205(3) Uani 1 1 d . . . . .
H4B H 0.129855 0.279524 0.227558 0.025 Uiso 1 1 calc R U . . .
B5C B 0.28988(10) 0.56594(10) 0.07290(8) 0.0208(3) Uani 1 1 d . . . . .
H5CA H 0.323419 0.606320 0.132528 0.025 Uiso 1 1 calc R U . . .
B9C B 0.20050(10) 0.55739(9) -0.08804(8) 0.0194(3) Uani 1 1 d . . . . .
H9C H 0.177203 0.592493 -0.133269 0.023 Uiso 1 1 calc R U . . .
B4C B 0.27314(11) 0.44910(10) 0.05095(9) 0.0208(3) Uani 1 1 d . . . . .
H4C H 0.295476 0.413933 0.096641 0.025 Uiso 1 1 calc R U . . .
B4A B 0.52149(11) 0.19858(10) 0.25833(9) 0.0230(3) Uani 1 1 d . . . . .
H4A H 0.489421 0.248661 0.249660 0.028 Uiso 1 1 calc R U . . .
B9B B 0.12226(11) 0.21776(10) 0.35878(8) 0.0197(3) Uani 1 1 d . . . . .
H9B H 0.153337 0.282978 0.400587 0.024 Uiso 1 1 calc R U . . .
B7C B 0.36251(11) 0.53839(10) 0.00927(8) 0.0202(3) Uani 1 1 d . . . . .
H7C H 0.443492 0.561308 0.026533 0.024 Uiso 1 1 calc R U . . .
B1A B 0.49601(11) 0.02346(10) 0.30548(9) 0.0237(3) Uani 1 1 d . . . . .
H1A H 0.447687 -0.039850 0.327192 0.028 Uiso 1 1 calc R U . . .
B3A B 0.61856(11) 0.22008(10) 0.33858(9) 0.0232(3) Uani 1 1 d . . . . .
H3A H 0.649681 0.284227 0.381735 0.028 Uiso 1 1 calc R U . . .
B10A B 0.53560(11) 0.13166(11) 0.17672(9) 0.0237(3) Uani 1 1 d . . . . .
H10F H 0.514265 0.138320 0.114689 0.028 Uiso 1 1 calc R U . . .
B9A B 0.64335(11) 0.22029(10) 0.23992(9) 0.0231(3) Uani 1 1 d . . . . .
H9A H 0.691360 0.283965 0.218505 0.028 Uiso 1 1 calc R U . . .
B2A B 0.60238(11) 0.11137(11) 0.36800(9) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.622962 0.105127 0.430293 0.028 Uiso 1 1 calc R U . . .
B8A B 0.69384(11) 0.16549(10) 0.30840(9) 0.0229(3) Uani 1 1 d . . . . .
H8A H 0.774436 0.193898 0.331111 0.027 Uiso 1 1 calc R U . . .
B6C B 0.28459(11) 0.42724(10) -0.05007(8) 0.0206(3) Uani 1 1 d . . . . .
H6CA H 0.315240 0.378882 -0.070742 0.025 Uiso 1 1 calc R U . . .
B6A B 0.51938(11) 0.02190(10) 0.20612(9) 0.0234(3) Uani 1 1 d . . . . .
H6AA H 0.487420 -0.042154 0.162809 0.028 Uiso 1 1 calc R U . . .
B7A B 0.61726(11) 0.04268(10) 0.28767(9) 0.0223(3) Uani 1 1 d . . . . .
H7A H 0.648403 -0.007961 0.296963 0.027 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
S1C C19C 1.8104(13) . ?
S1C C12C 1.8139(13) . ?
S1C B11C 1.8928(14) . ?
S1B C12B 1.8121(13) . ?
S1B C19B 1.8132(13) . ?
S1B B11B 1.8936(14) . ?
S1A C12A 1.8122(13) . ?
S1A C19A 1.8162(13) . ?
S1A B11A 1.8987(14) . ?
O8C C7C 1.3712(16) . ?
O8C C9C 1.4231(18) . ?
O8B C7B 1.3729(15) . ?
O8B C9B 1.4281(16) . ?
O8A C7A 1.3776(16) . ?
O8A C9A 1.4296(18) . ?
C4B C11B 1.3872(19) . ?
C4B C5B 1.3942(18) . ?
C4B C3B 1.5091(17) . ?
C2B C3B 1.5214(17) . ?
C2B C1B 1.5316(16) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C4C C5C 1.3880(19) . ?
C4C C11C 1.393(2) . ?
C4C C3C 1.5037(19) . ?
C14A C15A 1.5303(17) . ?
C14A C18A 1.5345(17) . ?
C14A C13A 1.5349(17) . ?
C14A H14A 0.9800 . ?
C1B B3B 1.7137(18) . ?
C1B B1B 1.7176(18) . ?
C1B B2B 1.7179(17) . ?
C1B B5B 1.7184(18) . ?
C1B B4B 1.7229(18) . ?
C2C C1C 1.5315(17) . ?
C2C C3C 1.5322(18) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C19A C18A 1.5272(17) . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C18B C19B 1.5290(17) . ?
C18B C14B 1.5329(18) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C10A C11A 1.385(2) . ?
C10A C7A 1.3942(19) . ?
C10A H10E 0.9300 . ?
C7B C10B 1.3858(18) . ?
C7B C6B 1.3922(18) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19C C18C 1.5231(18) . ?
C19C H19A 0.9700 . ?
C19C H19B 0.9700 . ?
C2A C3A 1.5200(19) . ?
C2A C1A 1.5343(17) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C1A B2A 1.7114(18) . ?
C1A B3A 1.7187(18) . ?
C1A B1A 1.7197(19) . ?
C1A B4A 1.7204(18) . ?
C1A B5A 1.7208(18) . ?
C14B C13B 1.5270(17) . ?
C14B C15B 1.5309(17) . ?
C14B H14B 0.9800 . ?
C1C B1C 1.7149(18) . ?
C1C B4C 1.7157(18) . ?
C1C B2C 1.7207(18) . ?
C1C B3C 1.7221(18) . ?
C1C B5C 1.7261(18) . ?
C18C C14C 1.5324(17) . ?
C18C H18A 0.9700 . ?
C18C H18B 0.9700 . ?
C13B C12B 1.5218(17) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C15B C16B 1.5225(18) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C7A C6A 1.3815(19) . ?
C14C C15C 1.5261(18) . ?
C14C C13C 1.5352(17) . ?
C14C H14C 0.9800 . ?
C5B C6B 1.3826(18) . ?
C5B H5B 0.9300 . ?
C12C C13C 1.5229(18) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C15C C16C 1.5250(18) . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
C11B C10B 1.3902(18) . ?
C11B H11B 0.9300 . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C10B H10B 0.9300 . ?
C13C H13A 0.9700 . ?
C13C H13B 0.9700 . ?
C7C C6C 1.384(2) . ?
C7C C10C 1.3903(19) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C15A C16A 1.5241(18) . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C6B H6B 0.9300 . ?
C11C C10C 1.377(2) . ?
C11C H11C 0.9300 . ?
C12A C13A 1.5251(18) . ?
C12A H12E 0.9700 . ?
C12A H12F 0.9700 . ?
C13A H13E 0.9700 . ?
C13A H13F 0.9700 . ?
C11A C4A 1.389(2) . ?
C11A H11A 0.9300 . ?
C6A C5A 1.3962(19) . ?
C6A H6A 0.9300 . ?
C17A C16A 1.5223(18) . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
C4A C5A 1.385(2) . ?
C4A C3A 1.516(2) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C5A H5A 0.9300 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C10C H10C 0.9300 . ?
C16B C17B 1.5218(19) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C5C C6C 1.391(2) . ?
C5C H5C 0.9300 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B11C B7C 1.7642(19) . ?
B11C B10C 1.7668(19) . ?
B11C B9C 1.7681(19) . ?
B11C B8C 1.7706(19) . ?
B11C B6C 1.7769(19) . ?
C16C C17C 1.519(2) . ?
C16C H16A 0.9700 . ?
C16C H16B 0.9700 . ?
B11B B9B 1.7653(19) . ?
B11B B7B 1.7653(19) . ?
B11B B8B 1.7656(19) . ?
B11B B6B 1.7713(19) . ?
B11B B10B 1.7715(19) . ?
C6C H6C 0.9300 . ?
B2C B9C 1.7698(19) . ?
B2C B10C 1.771(2) . ?
B2C B3C 1.7765(19) . ?
B2C B1C 1.7790(19) . ?
B2C H2C 1.1000 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
B5A B4A 1.768(2) . ?
B5A B6A 1.771(2) . ?
B5A B1A 1.776(2) . ?
B5A B10A 1.776(2) . ?
B5A H5AA 1.1000 . ?
B1B B7B 1.7670(19) . ?
B1B B5B 1.7721(19) . ?
B1B B6B 1.774(2) . ?
B1B B2B 1.7795(19) . ?
B1B H1B 1.1000 . ?
B2B B8B 1.7675(19) . ?
B2B B7B 1.7727(19) . ?
B2B B3B 1.7794(19) . ?
B2B H2B 1.1000 . ?
B10B B4B 1.772(2) . ?
B10B B5B 1.7760(19) . ?
B10B B6B 1.796(2) . ?
B10B B9B 1.805(2) . ?
B10B H10D 1.1000 . ?
B6B B5B 1.7725(19) . ?
B6B B7B 1.8000(19) . ?
B6B H6BA 1.1000 . ?
B11A B6A 1.765(2) . ?
B11A B8A 1.765(2) . ?
B11A B7A 1.7686(19) . ?
B11A B9A 1.769(2) . ?
B11A B10A 1.770(2) . ?
B5B B4B 1.779(2) . ?
B5B H5BA 1.1000 . ?
B3C B6C 1.774(2) . ?
B3C B4C 1.7748(19) . ?
B3C B10C 1.7751(19) . ?
B3C H3C 1.1000 . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
B10C B6C 1.7965(19) . ?
B10C B9C 1.8020(19) . ?
B10C H10A 1.1000 . ?
B8B B3B 1.7759(19) . ?
B8B B7B 1.7941(19) . ?
B8B B9B 1.8012(19) . ?
B8B H8B 1.1000 . ?
B1C B8C 1.768(2) . ?
B1C B9C 1.780(2) . ?
B1C B5C 1.7799(19) . ?
B1C H1C 1.1000 . ?
B3B B9B 1.7739(19) . ?
B3B B4B 1.7820(19) . ?
B3B H3B 1.1000 . ?
B8C B5C 1.765(2) . ?
B8C B9C 1.7930(19) . ?
B8C B7C 1.8005(19) . ?
B8C H8C 1.1000 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
B7B H7B 1.1000 . ?
B4B B9B 1.7706(19) . ?
B4B H4B 1.1000 . ?
B5C B7C 1.768(2) . ?
B5C B4C 1.780(2) . ?
B5C H5CA 1.1000 . ?
B9C H9C 1.1000 . ?
B4C B6C 1.775(2) . ?
B4C B7C 1.776(2) . ?
B4C H4C 1.1000 . ?
B4A B10A 1.769(2) . ?
B4A B9A 1.772(2) . ?
B4A B3A 1.773(2) . ?
B4A H4A 1.1000 . ?
B9B H9B 1.1000 . ?
B7C B6C 1.804(2) . ?
B7C H7C 1.1000 . ?
B1A B7A 1.769(2) . ?
B1A B2A 1.773(2) . ?
B1A B6A 1.775(2) . ?
B1A H1A 1.1000 . ?
B3A B9A 1.770(2) . ?
B3A B8A 1.772(2) . ?
B3A B2A 1.781(2) . ?
B3A H3A 1.1000 . ?
B10A B9A 1.793(2) . ?
B10A B6A 1.797(2) . ?
B10A H10F 1.1000 . ?
B9A B8A 1.796(2) . ?
B9A H9A 1.1000 . ?
B2A B8A 1.775(2) . ?
B2A B7A 1.775(2) . ?
B2A H2A 1.1000 . ?
B8A B7A 1.796(2) . ?
B8A H8A 1.1000 . ?
B6C H6CA 1.1000 . ?
B6A B7A 1.798(2) . ?
B6A H6AA 1.1000 . ?
B7A H7A 1.1000 . ?

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
C19C S1C C12C 98.72(6) . . ?
C19C S1C B11C 104.50(6) . . ?
C12C S1C B11C 107.09(6) . . ?
C12B S1B C19B 99.30(6) . . ?
C12B S1B B11B 104.55(6) . . ?
C19B S1B B11B 105.71(6) . . ?
C12A S1A C19A 98.10(6) . . ?
C12A S1A B11A 105.78(6) . . ?
C19A S1A B11A 104.88(6) . . ?
C7C O8C C9C 116.83(11) . . ?
C7B O8B C9B 116.87(10) . . ?
C7A O8A C9A 116.57(11) . . ?
C11B C4B C5B 117.66(12) . . ?
C11B C4B C3B 121.21(12) . . ?
C5B C4B C3B 121.11(12) . . ?
C3B C2B C1B 115.50(10) . . ?
C3B C2B H2BA 108.4 . . ?
C1B C2B H2BA 108.4 . . ?
C3B C2B H2BB 108.4 . . ?
C1B C2B H2BB 108.4 . . ?
H2BA C2B H2BB 107.5 . . ?
C5C C4C C11C 117.40(13) . . ?
C5C C4C C3C 122.47(13) . . ?
C11C C4C C3C 120.11(12) . . ?
C15A C14A C18A 111.02(10) . . ?
C15A C14A C13A 109.73(10) . . ?
C18A C14A C13A 111.53(10) . . ?
C15A C14A H14A 108.1 . . ?
C18A C14A H14A 108.1 . . ?
C13A C14A H14A 108.1 . . ?
C2B C1B B3B 118.87(10) . . ?
C2B C1B B1B 116.30(10) . . ?
B3B C1B B1B 113.81(9) . . ?
C2B C1B B2B 115.95(10) . . ?
B3B C1B B2B 62.47(8) . . ?
B1B C1B B2B 62.39(8) . . ?
C2B C1B B5B 119.20(10) . . ?
B3B C1B B5B 113.88(9) . . ?
B1B C1B B5B 62.09(8) . . ?
B2B C1B B5B 113.73(9) . . ?
C2B C1B B4B 121.11(10) . . ?
B3B C1B B4B 62.47(8) . . ?
B1B C1B B4B 113.38(9) . . ?
B2B C1B B4B 113.83(9) . . ?
B5B C1B B4B 62.24(8) . . ?
C1C C2C C3C 114.14(10) . . ?
C1C C2C H2CA 108.7 . . ?
C3C C2C H2CA 108.7 . . ?
C1C C2C H2CB 108.7 . . ?
C3C C2C H2CB 108.7 . . ?
H2CA C2C H2CB 107.6 . . ?
C18A C19A S1A 110.16(9) . . ?
C18A C19A H19E 109.6 . . ?
S1A C19A H19E 109.6 . . ?
C18A C19A H19F 109.6 . . ?
S1A C19A H19F 109.6 . . ?
H19E C19A H19F 108.1 . . ?
C19B C18B C14B 113.25(10) . . ?
C19B C18B H18C 108.9 . . ?
C14B C18B H18C 108.9 . . ?
C19B C18B H18D 108.9 . . ?
C14B C18B H18D 108.9 . . ?
H18C C18B H18D 107.7 . . ?
C11A C10A C7A 119.69(13) . . ?
C11A C10A H10E 120.2 . . ?
C7A C10A H10E 120.2 . . ?
O8B C7B C10B 124.53(12) . . ?
O8B C7B C6B 115.61(11) . . ?
C10B C7B C6B 119.85(12) . . ?
C4B C3B C2B 111.18(10) . . ?
C4B C3B H3BA 109.4 . . ?
C2B C3B H3BA 109.4 . . ?
C4B C3B H3BB 109.4 . . ?
C2B C3B H3BB 109.4 . . ?
H3BA C3B H3BB 108.0 . . ?
C19A C18A C14A 114.34(10) . . ?
C19A C18A H18E 108.7 . . ?
C14A C18A H18E 108.7 . . ?
C19A C18A H18F 108.7 . . ?
C14A C18A H18F 108.7 . . ?
H18E C18A H18F 107.6 . . ?
C18C C19C S1C 109.46(9) . . ?
C18C C19C H19A 109.8 . . ?
S1C C19C H19A 109.8 . . ?
C18C C19C H19B 109.8 . . ?
S1C C19C H19B 109.8 . . ?
H19A C19C H19B 108.2 . . ?
C3A C2A C1A 115.90(11) . . ?
C3A C2A H2AA 108.3 . . ?
C1A C2A H2AA 108.3 . . ?
C3A C2A H2AB 108.3 . . ?
C1A C2A H2AB 108.3 . . ?
H2AA C2A H2AB 107.4 . . ?
C2A C1A B2A 120.26(10) . . ?
C2A C1A B3A 119.74(10) . . ?
B2A C1A B3A 62.56(8) . . ?
C2A C1A B1A 118.47(10) . . ?
B2A C1A B1A 62.24(8) . . ?
B3A C1A B1A 113.53(10) . . ?
C2A C1A B4A 117.49(10) . . ?
B2A C1A B4A 113.55(10) . . ?
B3A C1A B4A 62.09(8) . . ?
B1A C1A B4A 113.07(10) . . ?
C2A C1A B5A 116.68(10) . . ?
B2A C1A B5A 113.42(10) . . ?
B3A C1A B5A 113.07(10) . . ?
B1A C1A B5A 62.15(8) . . ?
B4A C1A B5A 61.83(8) . . ?
C13B C14B C15B 109.68(10) . . ?
C13B C14B C18B 110.96(10) . . ?
C15B C14B C18B 112.57(10) . . ?
C13B C14B H14B 107.8 . . ?
C15B C14B H14B 107.8 . . ?
C18B C14B H14B 107.8 . . ?
C2C C1C B1C 117.98(10) . . ?
C2C C1C B4C 119.75(10) . . ?
B1C C1C B4C 113.73(10) . . ?
C2C C1C B2C 116.69(10) . . ?
B1C C1C B2C 62.37(8) . . ?
B4C C1C B2C 113.23(10) . . ?
C2C C1C B3C 117.36(10) . . ?
B1C C1C B3C 113.78(10) . . ?
B4C C1C B3C 62.16(8) . . ?
B2C C1C B3C 62.13(8) . . ?
C2C C1C B5C 120.34(10) . . ?
B1C C1C B5C 62.30(8) . . ?
B4C C1C B5C 62.27(8) . . ?
B2C C1C B5C 113.34(9) . . ?
B3C C1C B5C 113.46(10) . . ?
C19C C18C C14C 113.87(11) . . ?
C19C C18C H18A 108.8 . . ?
C14C C18C H18A 108.8 . . ?
C19C C18C H18B 108.8 . . ?
C14C C18C H18B 108.8 . . ?
H18A C18C H18B 107.7 . . ?
C12B C13B C14B 113.83(10) . . ?
C12B C13B H13C 108.8 . . ?
C14B C13B H13C 108.8 . . ?
C12B C13B H13D 108.8 . . ?
C14B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
C16B C15B C14B 115.29(11) . . ?
C16B C15B H15C 108.5 . . ?
C14B C15B H15C 108.5 . . ?
C16B C15B H15D 108.5 . . ?
C14B C15B H15D 108.5 . . ?
H15C C15B H15D 107.5 . . ?
O8A C7A C6A 124.88(12) . . ?
O8A C7A C10A 115.61(12) . . ?
C6A C7A C10A 119.50(13) . . ?
C15C C14C C18C 110.56(10) . . ?
C15C C14C C13C 110.62(10) . . ?
C18C C14C C13C 111.63(10) . . ?
C15C C14C H14C 108.0 . . ?
C18C C14C H14C 108.0 . . ?
C13C C14C H14C 108.0 . . ?
C6B C5B C4B 121.36(12) . . ?
C6B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
C13C C12C S1C 109.81(9) . . ?
C13C C12C H12A 109.7 . . ?
S1C C12C H12A 109.7 . . ?
C13C C12C H12B 109.7 . . ?
S1C C12C H12B 109.7 . . ?
H12A C12C H12B 108.2 . . ?
C16C C15C C14C 114.12(11) . . ?
C16C C15C H15A 108.7 . . ?
C14C C15C H15A 108.7 . . ?
C16C C15C H15B 108.7 . . ?
C14C C15C H15B 108.7 . . ?
H15A C15C H15B 107.6 . . ?
C4B C11B C10B 121.96(12) . . ?
C4B C11B H11B 119.0 . . ?
C10B C11B H11B 119.0 . . ?
C4C C3C C2C 113.88(11) . . ?
C4C C3C H3CA 108.8 . . ?
C2C C3C H3CA 108.8 . . ?
C4C C3C H3CB 108.8 . . ?
C2C C3C H3CB 108.8 . . ?
H3CA C3C H3CB 107.7 . . ?
C7B C10B C11B 119.25(12) . . ?
C7B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C12C C13C C14C 114.29(10) . . ?
C12C C13C H13A 108.7 . . ?
C14C C13C H13A 108.7 . . ?
C12C C13C H13B 108.7 . . ?
C14C C13C H13B 108.7 . . ?
H13A C13C H13B 107.6 . . ?
O8C C7C C6C 125.04(12) . . ?
O8C C7C C10C 115.76(12) . . ?
C6C C7C C10C 119.19(13) . . ?
C13B C12B S1B 110.37(9) . . ?
C13B C12B H12C 109.6 . . ?
S1B C12B H12C 109.6 . . ?
C13B C12B H12D 109.6 . . ?
S1B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C16A C15A C14A 115.56(11) . . ?
C16A C15A H15E 108.4 . . ?
C14A C15A H15E 108.4 . . ?
C16A C15A H15F 108.4 . . ?
C14A C15A H15F 108.4 . . ?
H15E C15A H15F 107.5 . . ?
C5B C6B C7B 119.88(12) . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B H6B 120.1 . . ?
C10C C11C C4C 121.90(12) . . ?
C10C C11C H11C 119.1 . . ?
C4C C11C H11C 119.1 . . ?
C13A C12A S1A 109.16(9) . . ?
C13A C12A H12E 109.8 . . ?
S1A C12A H12E 109.8 . . ?
C13A C12A H12F 109.8 . . ?
S1A C12A H12F 109.8 . . ?
H12E C12A H12F 108.3 . . ?
C12A C13A C14A 114.11(11) . . ?
C12A C13A H13E 108.7 . . ?
C14A C13A H13E 108.7 . . ?
C12A C13A H13F 108.7 . . ?
C14A C13A H13F 108.7 . . ?
H13E C13A H13F 107.6 . . ?
C10A C11A C4A 121.99(13) . . ?
C10A C11A H11A 119.0 . . ?
C4A C11A H11A 119.0 . . ?
C7A C6A C5A 119.58(12) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C5A C4A C11A 117.23(13) . . ?
C5A C4A C3A 121.10(14) . . ?
C11A C4A C3A 121.66(13) . . ?
C18B C19B S1B 110.29(9) . . ?
C18B C19B H19C 109.6 . . ?
S1B C19B H19C 109.6 . . ?
C18B C19B H19D 109.6 . . ?
S1B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C4A C5A C6A 121.99(13) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
O8B C9B H9BA 109.5 . . ?
O8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
O8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C17A C16A C15A 111.94(11) . . ?
C17A C16A H16E 109.2 . . ?
C15A C16A H16E 109.2 . . ?
C17A C16A H16F 109.2 . . ?
C15A C16A H16F 109.2 . . ?
H16E C16A H16F 107.9 . . ?
C11C C10C C7C 120.01(13) . . ?
C11C C10C H10C 120.0 . . ?
C7C C10C H10C 120.0 . . ?
C17B C16B C15B 112.52(12) . . ?
C17B C16B H16C 109.1 . . ?
C15B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C15B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
C4C C5C C6C 121.40(13) . . ?
C4C C5C H5C 119.3 . . ?
C6C C5C H5C 119.3 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
B7C B11C B10C 110.65(10) . . ?
B7C B11C B9C 110.75(10) . . ?
B10C B11C B9C 61.30(8) . . ?
B7C B11C B8C 61.24(8) . . ?
B10C B11C B8C 110.55(10) . . ?
B9C B11C B8C 60.89(8) . . ?
B7C B11C B6C 61.25(8) . . ?
B10C B11C B6C 60.92(8) . . ?
B9C B11C B6C 110.77(10) . . ?
B8C B11C B6C 110.79(10) . . ?
B7C B11C S1C 117.24(9) . . ?
B10C B11C S1C 125.09(9) . . ?
B9C B11C S1C 119.36(9) . . ?
B8C B11C S1C 114.93(9) . . ?
B6C B11C S1C 123.61(9) . . ?
C17C C16C C15C 113.03(12) . . ?
C17C C16C H16A 109.0 . . ?
C15C C16C H16A 109.0 . . ?
C17C C16C H16B 109.0 . . ?
C15C C16C H16B 109.0 . . ?
H16A C16C H16B 107.8 . . ?
B9B B11B B7B 110.83(10) . . ?
B9B B11B B8B 61.34(8) . . ?
B7B B11B B8B 61.08(8) . . ?
B9B B11B B6B 110.78(9) . . ?
B7B B11B B6B 61.19(8) . . ?
B8B B11B B6B 110.84(10) . . ?
B9B B11B B10B 61.36(8) . . ?
B7B B11B B10B 110.66(9) . . ?
B8B B11B B10B 111.08(10) . . ?
B6B B11B B10B 60.90(8) . . ?
B9B B11B S1B 120.26(9) . . ?
B7B B11B S1B 117.10(8) . . ?
B8B B11B S1B 115.74(8) . . ?
B6B B11B S1B 122.39(9) . . ?
B10B B11B S1B 124.45(9) . . ?
C7C C6C C5C 120.10(13) . . ?
C7C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C1C B2C B9C 105.64(9) . . ?
C1C B2C B10C 105.67(9) . . ?
B9C B2C B10C 61.19(8) . . ?
C1C B2C B3C 58.98(7) . . ?
B9C B2C B3C 109.04(10) . . ?
B10C B2C B3C 60.05(8) . . ?
C1C B2C B1C 58.66(7) . . ?
B9C B2C B1C 60.20(8) . . ?
B10C B2C B1C 109.03(10) . . ?
B3C B2C B1C 108.14(9) . . ?
C1C B2C H2C 124.4 . . ?
B9C B2C H2C 121.5 . . ?
B10C B2C H2C 121.5 . . ?
B3C B2C H2C 121.3 . . ?
B1C B2C H2C 121.4 . . ?
O8C C9C H9CA 109.5 . . ?
O8C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
O8C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C1A B5A B4A 59.07(8) . . ?
C1A B5A B6A 105.67(10) . . ?
B4A B5A B6A 108.58(10) . . ?
C1A B5A B1A 58.89(8) . . ?
B4A B5A B1A 108.15(10) . . ?
B6A B5A B1A 60.04(8) . . ?
C1A B5A B10A 105.72(10) . . ?
B4A B5A B10A 59.88(8) . . ?
B6A B5A B10A 60.87(8) . . ?
B1A B5A B10A 108.72(10) . . ?
C1A B5A H5AA 124.1 . . ?
B4A B5A H5AA 121.5 . . ?
B6A B5A H5AA 121.8 . . ?
B1A B5A H5AA 121.4 . . ?
B10A B5A H5AA 121.7 . . ?
C1B B1B B7B 105.44(9) . . ?
C1B B1B B5B 58.98(7) . . ?
B7B B1B B5B 108.82(10) . . ?
C1B B1B B6B 105.61(10) . . ?
B7B B1B B6B 61.11(8) . . ?
B5B B1B B6B 59.99(8) . . ?
C1B B1B B2B 58.81(7) . . ?
B7B B1B B2B 59.98(8) . . ?
B5B B1B B2B 108.23(10) . . ?
B6B B1B B2B 108.93(10) . . ?
C1B B1B H1B 124.4 . . ?
B7B B1B H1B 121.7 . . ?
B5B B1B H1B 121.3 . . ?
B6B B1B H1B 121.6 . . ?
B2B B1B H1B 121.4 . . ?
C1B B2B B8B 105.36(9) . . ?
C1B B2B B7B 105.18(9) . . ?
B8B B2B B7B 60.90(8) . . ?
C1B B2B B3B 58.65(7) . . ?
B8B B2B B3B 60.09(8) . . ?
B7B B2B B3B 108.56(10) . . ?
C1B B2B B1B 58.80(7) . . ?
B8B B2B B1B 108.37(10) . . ?
B7B B2B B1B 59.66(8) . . ?
B3B B2B B1B 107.75(9) . . ?
C1B B2B H2B 124.5 . . ?
B8B B2B H2B 121.8 . . ?
B7B B2B H2B 121.9 . . ?
B3B B2B H2B 121.5 . . ?
B1B B2B H2B 121.7 . . ?
B11B B10B B4B 105.67(10) . . ?
B11B B10B B5B 105.76(10) . . ?
B4B B10B B5B 60.17(8) . . ?
B11B B10B B6B 59.54(8) . . ?
B4B B10B B6B 107.79(10) . . ?
B5B B10B B6B 59.51(8) . . ?
B11B B10B B9B 59.15(8) . . ?
B4B B10B B9B 59.33(8) . . ?
B5B B10B B9B 107.35(10) . . ?
B6B B10B B9B 107.90(9) . . ?
B11B B10B H10D 123.5 . . ?
B4B B10B H10D 122.3 . . ?
B5B B10B H10D 122.4 . . ?
B6B B10B H10D 121.6 . . ?
B9B B10B H10D 122.0 . . ?
B11B B6B B5B 105.92(10) . . ?
B11B B6B B1B 105.57(9) . . ?
B5B B6B B1B 59.96(8) . . ?
B11B B6B B10B 59.55(8) . . ?
B5B B6B B10B 59.70(8) . . ?
B1B B6B B10B 107.67(10) . . ?
B11B B6B B7B 59.24(8) . . ?
B5B B6B B7B 107.34(10) . . ?
B1B B6B B7B 59.26(8) . . ?
B10B B6B B7B 108.00(10) . . ?
B11B B6B H6BA 123.5 . . ?
B5B B6B H6BA 122.4 . . ?
B1B B6B H6BA 122.5 . . ?
B10B B6B H6BA 121.5 . . ?
B7B B6B H6BA 121.9 . . ?
B6A B11A B8A 110.62(10) . . ?
B6A B11A B7A 61.18(8) . . ?
B8A B11A B7A 61.11(8) . . ?
B6A B11A B9A 110.45(10) . . ?
B8A B11A B9A 61.10(8) . . ?
B7A B11A B9A 110.66(10) . . ?
B6A B11A B10A 61.09(8) . . ?
B8A B11A B10A 110.50(10) . . ?
B7A B11A B10A 110.72(10) . . ?
B9A B11A B10A 60.88(8) . . ?
B6A B11A S1A 120.82(9) . . ?
B8A B11A S1A 117.15(9) . . ?
B7A B11A S1A 116.35(9) . . ?
B9A B11A S1A 122.04(9) . . ?
B10A B11A S1A 124.37(9) . . ?
C1B B5B B1B 58.93(7) . . ?
C1B B5B B6B 105.62(9) . . ?
B1B B5B B6B 60.05(8) . . ?
C1B B5B B10B 105.50(10) . . ?
B1B B5B B10B 108.61(10) . . ?
B6B B5B B10B 60.79(8) . . ?
C1B B5B B4B 59.00(7) . . ?
B1B B5B B4B 108.15(10) . . ?
B6B B5B B4B 108.52(10) . . ?
B10B B5B B4B 59.81(8) . . ?
C1B B5B H5BA 124.2 . . ?
B1B B5B H5BA 121.4 . . ?
B6B B5B H5BA 121.8 . . ?
B10B B5B H5BA 121.9 . . ?
B4B B5B H5BA 121.5 . . ?
C1C B3C B6C 105.61(10) . . ?
C1C B3C B4C 58.74(7) . . ?
B6C B3C B4C 60.04(8) . . ?
C1C B3C B10C 105.43(9) . . ?
B6C B3C B10C 60.82(8) . . ?
B4C B3C B10C 108.43(10) . . ?
C1C B3C B2C 58.90(7) . . ?
B6C B3C B2C 108.53(10) . . ?
B4C B3C B2C 107.80(9) . . ?
B10C B3C B2C 59.82(8) . . ?
C1C B3C H3C 124.3 . . ?
B6C B3C H3C 121.7 . . ?
B4C B3C H3C 121.6 . . ?
B10C B3C H3C 121.9 . . ?
B2C B3C H3C 121.6 . . ?
C16C C17C H17A 109.5 . . ?
C16C C17C H17B 109.5 . . ?
H17A C17C H17B 109.5 . . ?
C16C C17C H17C 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C4A C3A C2A 112.60(12) . . ?
C4A C3A H3AA 109.1 . . ?
C2A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
B11C B10C B2C 105.84(10) . . ?
B11C B10C B3C 106.18(10) . . ?
B2C B10C B3C 60.13(8) . . ?
B11C B10C B6C 59.82(8) . . ?
B2C B10C B6C 107.77(10) . . ?
B3C B10C B6C 59.55(8) . . ?
B11C B10C B9C 59.39(8) . . ?
B2C B10C B9C 59.38(8) . . ?
B3C B10C B9C 107.66(10) . . ?
B6C B10C B9C 108.34(9) . . ?
B11C B10C H10A 123.2 . . ?
B2C B10C H10A 122.4 . . ?
B3C B10C H10A 122.3 . . ?
B6C B10C H10A 121.4 . . ?
B9C B10C H10A 121.7 . . ?
B11B B8B B2B 106.26(9) . . ?
B11B B8B B3B 105.95(9) . . ?
B2B B8B B3B 60.29(8) . . ?
B11B B8B B7B 59.45(8) . . ?
B2B B8B B7B 59.69(8) . . ?
B3B B8B B7B 107.77(9) . . ?
B11B B8B B9B 59.32(8) . . ?
B2B B8B B9B 107.81(9) . . ?
B3B B8B B9B 59.45(8) . . ?
B7B B8B B9B 107.89(9) . . ?
B11B B8B H8B 123.3 . . ?
B2B B8B H8B 122.0 . . ?
B3B B8B H8B 122.3 . . ?
B7B B8B H8B 121.7 . . ?
B9B B8B H8B 121.8 . . ?
C1C B1C B8C 105.50(10) . . ?
C1C B1C B2C 58.97(7) . . ?
B8C B1C B2C 108.16(10) . . ?
C1C B1C B9C 105.44(9) . . ?
B8C B1C B9C 60.71(8) . . ?
B2C B1C B9C 59.64(8) . . ?
C1C B1C B5C 59.16(7) . . ?
B8C B1C B5C 59.65(8) . . ?
B2C B1C B5C 108.03(10) . . ?
B9C B1C B5C 108.26(10) . . ?
C1C B1C H1C 124.1 . . ?
B8C B1C H1C 122.0 . . ?
B2C B1C H1C 121.6 . . ?
B9C B1C H1C 122.0 . . ?
B5C B1C H1C 121.5 . . ?
C1B B3B B9B 105.40(10) . . ?
C1B B3B B8B 105.18(9) . . ?
B9B B3B B8B 60.98(8) . . ?
C1B B3B B2B 58.88(7) . . ?
B9B B3B B2B 108.50(10) . . ?
B8B B3B B2B 59.62(8) . . ?
C1B B3B B4B 59.02(7) . . ?
B9B B3B B4B 59.72(8) . . ?
B8B B3B B4B 108.41(10) . . ?
B2B B3B B4B 108.09(10) . . ?
C1B B3B H3B 124.3 . . ?
B9B B3B H3B 121.8 . . ?
B8B B3B H3B 122.0 . . ?
B2B B3B H3B 121.5 . . ?
B4B B3B H3B 121.5 . . ?
B5C B8C B1C 60.51(8) . . ?
B5C B8C B11C 106.07(10) . . ?
B1C B8C B11C 106.39(10) . . ?
B5C B8C B9C 108.35(10) . . ?
B1C B8C B9C 59.97(8) . . ?
B11C B8C B9C 59.49(8) . . ?
B5C B8C B7C 59.45(8) . . ?
B1C B8C B7C 107.85(10) . . ?
B11C B8C B7C 59.20(8) . . ?
B9C B8C B7C 107.97(9) . . ?
B5C B8C H8C 122.0 . . ?
B1C B8C H8C 121.9 . . ?
B11C B8C H8C 123.3 . . ?
B9C B8C H8C 121.4 . . ?
B7C B8C H8C 121.9 . . ?
O8A C9A H9AA 109.5 . . ?
O8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
O8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
B11B B7B B1B 106.11(9) . . ?
B11B B7B B2B 106.05(9) . . ?
B1B B7B B2B 60.36(8) . . ?
B11B B7B B8B 59.47(8) . . ?
B1B B7B B8B 107.75(9) . . ?
B2B B7B B8B 59.41(8) . . ?
B11B B7B B6B 59.57(8) . . ?
B1B B7B B6B 59.62(8) . . ?
B2B B7B B6B 108.05(9) . . ?
B8B B7B B6B 108.24(9) . . ?
B11B B7B H7B 123.3 . . ?
B1B B7B H7B 122.2 . . ?
B2B B7B H7B 122.2 . . ?
B8B B7B H7B 121.7 . . ?
B6B B7B H7B 121.5 . . ?
C1B B4B B9B 105.15(9) . . ?
C1B B4B B10B 105.48(10) . . ?
B9B B4B B10B 61.24(8) . . ?
C1B B4B B5B 58.75(7) . . ?
B9B B4B B5B 108.74(10) . . ?
B10B B4B B5B 60.02(8) . . ?
C1B B4B B3B 58.51(7) . . ?
B9B B4B B3B 59.91(8) . . ?
B10B B4B B3B 108.88(10) . . ?
B5B B4B B3B 107.77(9) . . ?
C1B B4B H4B 124.6 . . ?
B9B B4B H4B 121.7 . . ?
B10B B4B H4B 121.5 . . ?
B5B B4B H4B 121.5 . . ?
B3B B4B H4B 121.6 . . ?
C1C B5C B8C 105.17(9) . . ?
C1C B5C B7C 105.39(10) . . ?
B8C B5C B7C 61.29(8) . . ?
C1C B5C B4C 58.58(7) . . ?
B8C B5C B4C 108.81(10) . . ?
B7C B5C B4C 60.08(8) . . ?
C1C B5C B1C 58.55(7) . . ?
B8C B5C B1C 59.84(8) . . ?
B7C B5C B1C 108.78(10) . . ?
B4C B5C B1C 107.62(10) . . ?
C1C B5C H5CA 124.7 . . ?
B8C B5C H5CA 121.7 . . ?
B7C B5C H5CA 121.5 . . ?
B4C B5C H5CA 121.6 . . ?
B1C B5C H5CA 121.7 . . ?
B11C B9C B2C 105.83(9) . . ?
B11C B9C B1C 105.99(9) . . ?
B2C B9C B1C 60.16(8) . . ?
B11C B9C B8C 59.63(8) . . ?
B2C B9C B8C 107.47(10) . . ?
B1C B9C B8C 59.32(8) . . ?
B11C B9C B10C 59.32(8) . . ?
B2C B9C B10C 59.44(8) . . ?
B1C B9C B10C 107.61(9) . . ?
B8C B9C B10C 107.95(9) . . ?
B11C B9C H9C 123.3 . . ?
B2C B9C H9C 122.4 . . ?
B1C B9C H9C 122.3 . . ?
B8C B9C H9C 121.8 . . ?
B10C B9C H9C 121.8 . . ?
C1C B4C B3C 59.10(7) . . ?
C1C B4C B6C 105.81(9) . . ?
B3C B4C B6C 59.95(8) . . ?
C1C B4C B7C 105.48(9) . . ?
B3C B4C B7C 108.65(10) . . ?
B6C B4C B7C 61.05(8) . . ?
C1C B4C B5C 59.15(7) . . ?
B3C B4C B5C 108.41(9) . . ?
B6C B4C B5C 108.77(10) . . ?
B7C B4C B5C 59.63(8) . . ?
C1C B4C H4C 124.1 . . ?
B3C B4C H4C 121.3 . . ?
B6C B4C H4C 121.6 . . ?
B7C B4C H4C 121.9 . . ?
B5C B4C H4C 121.4 . . ?
C1A B4A B5A 59.10(8) . . ?
C1A B4A B10A 106.05(10) . . ?
B5A B4A B10A 60.29(8) . . ?
C1A B4A B9A 105.60(10) . . ?
B5A B4A B9A 108.78(10) . . ?
B10A B4A B9A 60.83(8) . . ?
C1A B4A B3A 58.91(8) . . ?
B5A B4A B3A 108.23(10) . . ?
B10A B4A B3A 108.74(10) . . ?
B9A B4A B3A 59.88(8) . . ?
C1A B4A H4A 124.1 . . ?
B5A B4A H4A 121.2 . . ?
B10A B4A H4A 121.5 . . ?
B9A B4A H4A 121.8 . . ?
B3A B4A H4A 121.5 . . ?
B11B B9B B4B 106.00(10) . . ?
B11B B9B B3B 106.04(10) . . ?
B4B B9B B3B 60.36(8) . . ?
B11B B9B B8B 59.34(8) . . ?
B4B B9B B8B 107.79(10) . . ?
B3B B9B B8B 59.56(8) . . ?
B11B B9B B10B 59.49(8) . . ?
B4B B9B B10B 59.42(8) . . ?
B3B B9B B10B 107.80(10) . . ?
B8B B9B B10B 107.96(10) . . ?
B11B B9B H9B 123.3 . . ?
B4B B9B H9B 122.2 . . ?
B3B B9B H9B 122.1 . . ?
B8B B9B H9B 121.7 . . ?
B10B B9B H9B 121.7 . . ?
B11C B7C B5C 106.21(10) . . ?
B11C B7C B4C 106.06(10) . . ?
B5C B7C B4C 60.29(8) . . ?
B11C B7C B8C 59.55(8) . . ?
B5C B7C B8C 59.27(8) . . ?
B4C B7C B8C 107.37(10) . . ?
B11C B7C B6C 59.72(8) . . ?
B5C B7C B6C 108.02(10) . . ?
B4C B7C B6C 59.46(8) . . ?
B8C B7C B6C 108.21(9) . . ?
B11C B7C H7C 123.1 . . ?
B5C B7C H7C 122.2 . . ?
B4C B7C H7C 122.4 . . ?
B8C B7C H7C 121.9 . . ?
B6C B7C H7C 121.5 . . ?
C1A B1A B7A 105.60(10) . . ?
C1A B1A B2A 58.65(8) . . ?
B7A B1A B2A 60.13(8) . . ?
C1A B1A B6A 105.56(10) . . ?
B7A B1A B6A 60.99(8) . . ?
B2A B1A B6A 108.72(10) . . ?
C1A B1A B5A 58.96(8) . . ?
B7A B1A B5A 108.65(10) . . ?
B2A B1A B5A 107.87(10) . . ?
B6A B1A B5A 59.85(8) . . ?
C1A B1A H1A 124.3 . . ?
B7A B1A H1A 121.6 . . ?
B2A B1A H1A 121.5 . . ?
B6A B1A H1A 121.7 . . ?
B5A B1A H1A 121.5 . . ?
C1A B3A B9A 105.79(10) . . ?
C1A B3A B8A 105.33(10) . . ?
B9A B3A B8A 60.95(8) . . ?
C1A B3A B4A 59.00(8) . . ?
B9A B3A B4A 60.03(8) . . ?
B8A B3A B4A 108.53(10) . . ?
C1A B3A B2A 58.52(8) . . ?
B9A B3A B2A 108.66(10) . . ?
B8A B3A B2A 59.92(8) . . ?
B4A B3A B2A 107.73(10) . . ?
C1A B3A H3A 124.3 . . ?
B9A B3A H3A 121.5 . . ?
B8A B3A H3A 121.8 . . ?
B4A B3A H3A 121.5 . . ?
B2A B3A H3A 121.7 . . ?
B4A B10A B11A 106.04(10) . . ?
B4A B10A B5A 59.83(8) . . ?
B11A B10A B5A 105.77(10) . . ?
B4A B10A B9A 59.68(8) . . ?
B11A B10A B9A 59.52(8) . . ?
B5A B10A B9A 107.50(10) . . ?
B4A B10A B6A 107.39(10) . . ?
B11A B10A B6A 59.31(8) . . ?
B5A B10A B6A 59.43(8) . . ?
B9A B10A B6A 107.92(10) . . ?
B4A B10A H10F 122.4 . . ?
B11A B10A H10F 123.3 . . ?
B5A B10A H10F 122.5 . . ?
B9A B10A H10F 121.6 . . ?
B6A B10A H10F 121.9 . . ?
B11A B9A B3A 106.13(10) . . ?
B11A B9A B4A 105.96(10) . . ?
B3A B9A B4A 60.09(8) . . ?
B11A B9A B10A 59.61(8) . . ?
B3A B9A B10A 107.84(10) . . ?
B4A B9A B10A 59.49(8) . . ?
B11A B9A B8A 59.36(8) . . ?
B3A B9A B8A 59.59(8) . . ?
B4A B9A B8A 107.50(10) . . ?
B10A B9A B8A 108.07(10) . . ?
B11A B9A H9A 123.3 . . ?
B3A B9A H9A 122.2 . . ?
B4A B9A H9A 122.4 . . ?
B10A B9A H9A 121.6 . . ?
B8A B9A H9A 121.8 . . ?
C1A B2A B1A 59.11(8) . . ?
C1A B2A B8A 105.55(10) . . ?
B1A B2A B8A 108.40(10) . . ?
C1A B2A B7A 105.71(10) . . ?
B1A B2A B7A 59.81(8) . . ?
B8A B2A B7A 60.82(8) . . ?
C1A B2A B3A 58.92(8) . . ?
B1A B2A B3A 108.02(10) . . ?
B8A B2A B3A 59.79(8) . . ?
B7A B2A B3A 108.46(10) . . ?
C1A B2A H2A 124.1 . . ?
B1A B2A H2A 121.5 . . ?
B8A B2A H2A 121.9 . . ?
B7A B2A H2A 121.8 . . ?
B3A B2A H2A 121.6 . . ?
B11A B8A B3A 106.17(10) . . ?
B11A B8A B2A 106.22(10) . . ?
B3A B8A B2A 60.29(8) . . ?
B11A B8A B9A 59.54(8) . . ?
B3A B8A B9A 59.45(8) . . ?
B2A B8A B9A 107.77(10) . . ?
B11A B8A B7A 59.54(8) . . ?
B3A B8A B7A 107.88(10) . . ?
B2A B8A B7A 59.60(8) . . ?
B9A B8A B7A 108.14(10) . . ?
B11A B8A H8A 123.2 . . ?
B3A B8A H8A 122.2 . . ?
B2A B8A H8A 122.2 . . ?
B9A B8A H8A 121.7 . . ?
B7A B8A H8A 121.6 . . ?
B3C B6C B4C 60.01(8) . . ?
B3C B6C B11C 105.80(10) . . ?
B4C B6C B11C 105.55(10) . . ?
B3C B6C B10C 59.62(8) . . ?
B4C B6C B10C 107.46(10) . . ?
B11C B6C B10C 59.26(8) . . ?
B3C B6C B7C 107.46(10) . . ?
B4C B6C B7C 59.49(8) . . ?
B11C B6C B7C 59.03(8) . . ?
B10C B6C B7C 107.53(9) . . ?
B3C B6C H6CA 122.3 . . ?
B4C B6C H6CA 122.5 . . ?
B11C B6C H6CA 123.6 . . ?
B10C B6C H6CA 121.9 . . ?
B7C B6C H6CA 122.0 . . ?
B11A B6A B5A 106.20(10) . . ?
B11A B6A B1A 106.02(10) . . ?
B5A B6A B1A 60.11(8) . . ?
B11A B6A B10A 59.59(8) . . ?
B5A B6A B10A 59.70(8) . . ?
B1A B6A B10A 107.85(10) . . ?
B11A B6A B7A 59.50(8) . . ?
B5A B6A B7A 107.55(10) . . ?
B1A B6A B7A 59.35(8) . . ?
B10A B6A B7A 108.16(10) . . ?
B11A B6A H6AA 123.2 . . ?
B5A B6A H6AA 122.3 . . ?
B1A B6A H6AA 122.3 . . ?
B10A B6A H6AA 121.5 . . ?
B7A B6A H6AA 121.8 . . ?
B11A B7A B1A 106.12(10) . . ?
B11A B7A B2A 106.07(10) . . ?
B1A B7A B2A 60.05(8) . . ?
B11A B7A B8A 59.36(8) . . ?
B1A B7A B8A 107.61(10) . . ?
B2A B7A B8A 59.58(8) . . ?
B11A B7A B6A 59.32(8) . . ?
B1A B7A B6A 59.66(8) . . ?
B2A B7A B6A 107.60(10) . . ?
B8A B7A B6A 107.71(10) . . ?
B11A B7A H7A 123.3 . . ?
B1A B7A H7A 122.2 . . ?
B2A B7A H7A 122.3 . . ?
B8A B7A H7A 121.8 . . ?
B6A B7A H7A 121.8 . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.040


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: AcOEt/i-octane solution'
####################################################################### 
# 
# 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_2a_3_b
_database_code_depnum_ccdc_archive 'CCDC 1997915'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H35 B9 O S'
_chemical_formula_sum            'C18 H35 B9 O S'
_chemical_formula_weight         396.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.06960(10)
_cell_length_b                   10.93580(10)
_cell_length_c                   18.2678(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.2400(10)
_cell_angle_gamma                90
_cell_volume                     2290.03(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    17768
_cell_measurement_theta_min      3.8770
_cell_measurement_theta_max      78.9910

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    1.273
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.901
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24866
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.900
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4666
_reflns_number_gt                4377
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.9266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         4666
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
O1 O 0.08077(8) 0.44290(9) 0.71037(6) 0.0298(2) Uani 1 1 d . . . . .
S1 S 0.98167(2) 0.16641(3) 0.48159(2) 0.01877(9) Uani 1 1 d . . . . .
C1 C 0.94748(11) 0.13443(12) 0.37930(7) 0.0227(3) Uani 1 1 d . . . . .
H1A H 0.916041 0.052422 0.368278 0.027 Uiso 1 1 calc R U . . .
H1B H 0.889223 0.191741 0.349755 0.027 Uiso 1 1 calc R U . . .
B1 B 0.83925(12) 0.18961(12) 0.49853(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C 1.05844(11) 0.14601(11) 0.35650(7) 0.0216(2) Uani 1 1 d . . . . .
H2A H 1.040550 0.123521 0.302682 0.026 Uiso 1 1 calc R U . . .
H2B H 1.115524 0.088092 0.386590 0.026 Uiso 1 1 calc R U . . .
B2 B 0.72983(12) 0.08918(13) 0.48698(8) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.735771 -0.001971 0.463016 0.026 Uiso 1 1 calc R U . . .
C3 C 1.11305(10) 0.27377(11) 0.36794(7) 0.0190(2) Uani 1 1 d . . . . .
H3 H 1.055861 0.331658 0.336388 0.023 Uiso 1 1 calc R U . . .
B3 B 0.71048(12) 0.24405(13) 0.44160(8) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.701284 0.273216 0.382364 0.026 Uiso 1 1 calc R U . . .
C10 C 0.46215(10) 0.24582(13) 0.55644(7) 0.0248(3) Uani 1 1 d . . . . .
H10A H 0.405521 0.189800 0.523935 0.030 Uiso 1 1 calc R U . . .
H10B H 0.435261 0.328254 0.540905 0.030 Uiso 1 1 calc R U . . .
C11 C 0.46490(11) 0.22703(15) 0.64018(8) 0.0311(3) Uani 1 1 d . . . . .
H11A H 0.469413 0.140149 0.651418 0.037 Uiso 1 1 calc R U . . .
H11B H 0.534668 0.265110 0.674178 0.037 Uiso 1 1 calc R U . . .
C12 C 0.35932(11) 0.27964(13) 0.65689(7) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.28199(11) 0.20688(12) 0.68027(7) 0.0253(3) Uani 1 1 d . . . . .
H13 H 0.293740 0.122763 0.683923 0.030 Uiso 1 1 calc R U . . .
C14 C 0.18694(11) 0.25677(12) 0.69845(7) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.136162 0.206211 0.713650 0.029 Uiso 1 1 calc R U . . .
C15 C 0.16920(10) 0.38245(12) 0.69359(7) 0.0230(3) Uani 1 1 d . . . . .
C16 C 0.24510(11) 0.45694(12) 0.66941(7) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.233147 0.541015 0.665377 0.032 Uiso 1 1 calc R U . . .
C17 C 0.33813(11) 0.40545(13) 0.65147(7) 0.0280(3) Uani 1 1 d . . . . .
H17 H 0.387944 0.456022 0.635353 0.034 Uiso 1 1 calc R U . . .
C18 C 0.00493(11) 0.37161(13) 0.73972(8) 0.0284(3) Uani 1 1 d . . . . .
H18A H -0.049808 0.424462 0.752495 0.043 Uiso 1 1 calc R U . . .
H18B H 0.050110 0.328621 0.785054 0.043 Uiso 1 1 calc R U . . .
H18C H -0.036489 0.313832 0.701319 0.043 Uiso 1 1 calc R U . . .
B4 B 0.79230(12) 0.31242(12) 0.53560(8) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.847194 0.394815 0.549477 0.023 Uiso 1 1 calc R U . . .
C4 C 1.14455(10) 0.31366(11) 0.45236(7) 0.0208(2) Uani 1 1 d . . . . .
H4A H 1.201437 0.256949 0.483943 0.025 Uiso 1 1 calc R U . . .
H4B H 1.180722 0.393778 0.457848 0.025 Uiso 1 1 calc R U . . .
C5 C 1.04016(11) 0.31918(11) 0.48222(7) 0.0214(2) Uani 1 1 d . . . . .
H5A H 0.980809 0.372634 0.449733 0.026 Uiso 1 1 calc R U . . .
H5B H 1.064010 0.351727 0.534222 0.026 Uiso 1 1 calc R U . . .
B5 B 0.81080(12) 0.15921(12) 0.58129(8) 0.0189(3) Uani 1 1 d . . . . .
H5 H 0.880161 0.122249 0.630877 0.023 Uiso 1 1 calc R U . . .
B6 B 0.70587(11) 0.26586(12) 0.59611(8) 0.0190(3) Uani 1 1 d . . . . .
H6 H 0.719712 0.308536 0.652799 0.023 Uiso 1 1 calc R U . . .
C6 C 1.22117(10) 0.27566(11) 0.34088(7) 0.0209(2) Uani 1 1 d . . . . .
H6AA H 1.198914 0.249276 0.287542 0.025 Uiso 0.655(17) 1 calc R U P A 1
H6AB H 1.277721 0.217556 0.371290 0.025 Uiso 0.655(17) 1 calc R U P A 1
H6BC H 1.285571 0.238960 0.380723 0.025 Uiso 0.345(17) 1 calc R U P A 2
H6BD H 1.205784 0.224759 0.295297 0.025 Uiso 0.345(17) 1 calc R U P A 2
B7 B 0.63534(12) 0.32503(13) 0.49817(8) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.593797 0.413791 0.478484 0.026 Uiso 1 1 calc R U . . .
C7A C 1.2799(5) 0.4042(5) 0.3477(3) 0.0220(9) Uani 0.655(17) 1 d . . P A 1
H7AA H 1.220928 0.465571 0.325392 0.026 Uiso 0.655(17) 1 calc R U P A 1
H7AB H 1.316394 0.424218 0.401604 0.026 Uiso 0.655(17) 1 calc R U P A 1
C7B C 1.2574(12) 0.3955(12) 0.3230(9) 0.035(2) Uani 0.345(17) 1 d . . P A 2
H7BA H 1.261465 0.449108 0.366077 0.042 Uiso 0.345(17) 1 calc R U P A 2
H7BB H 1.196522 0.427024 0.278727 0.042 Uiso 0.345(17) 1 calc R U P A 2
B8 B 0.66183(12) 0.10927(13) 0.56230(8) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.641225 0.029642 0.592483 0.026 Uiso 1 1 calc R U . . .
C8 C 1.37135(12) 0.40562(14) 0.30607(8) 0.0317(3) Uani 1 1 d . . . . .
H8AA H 1.335437 0.384127 0.252943 0.047 Uiso 0.655(17) 1 calc R U P A 1
H8AB H 1.431643 0.347664 0.329790 0.047 Uiso 0.655(17) 1 calc R U P A 1
H8AC H 1.404602 0.485953 0.309259 0.047 Uiso 0.655(17) 1 calc R U P A 1
H8BD H 1.370576 0.351422 0.264570 0.047 Uiso 0.345(17) 1 calc R U P A 2
H8BE H 1.434267 0.383695 0.351184 0.047 Uiso 0.345(17) 1 calc R U P A 2
H8BF H 1.381885 0.488175 0.291649 0.047 Uiso 0.345(17) 1 calc R U P A 2
C9 C 0.57790(10) 0.22692(11) 0.54174(7) 0.0208(2) Uani 1 1 d . . . . .
B9 B 0.59164(12) 0.16868(13) 0.46387(8) 0.0232(3) Uani 1 1 d . . . . .
H9 H 0.515956 0.135080 0.417147 0.028 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
O1 C15 1.3692(15) . ?
O1 C18 1.4284(16) . ?
S1 C5 1.8123(12) . ?
S1 C1 1.8170(12) . ?
S1 B1 1.8570(14) . ?
C1 C2 1.5271(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
B1 B2 1.6794(18) . ?
B1 B4 1.6803(19) . ?
B1 B5 1.6848(18) . ?
B1 B3 1.6852(19) . ?
C2 C3 1.5310(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
B2 B9 1.810(2) . ?
B2 B8 1.8226(19) . ?
B2 B5 1.8589(19) . ?
B2 B3 1.868(2) . ?
B2 H2 1.1000 . ?
C3 C4 1.5316(16) . ?
C3 C6 1.5336(15) . ?
C3 H3 0.9800 . ?
B3 B7 1.806(2) . ?
B3 B9 1.8075(19) . ?
B3 B4 1.8497(19) . ?
B3 H3A 1.1000 . ?
C10 C9 1.5170(16) . ?
C10 C11 1.5335(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5138(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.3914(18) . ?
C12 C17 1.397(2) . ?
C13 C14 1.4010(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.3896(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.3969(18) . ?
C16 C17 1.3840(19) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B4 B7 1.8068(19) . ?
B4 B6 1.8141(19) . ?
B4 B5 1.8539(19) . ?
B4 H4 1.1000 . ?
C4 C5 1.5228(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
B5 B6 1.8034(19) . ?
B5 B8 1.8059(19) . ?
B5 H5 1.1000 . ?
B6 C9 1.6103(17) . ?
B6 B8 1.8415(19) . ?
B6 B7 1.8415(19) . ?
B6 H6 1.1000 . ?
C6 C7B 1.451(14) . ?
C6 C7A 1.562(6) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
B7 C9 1.6159(17) . ?
B7 B9 1.840(2) . ?
B7 H7 1.1000 . ?
C7A C8 1.524(6) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B C8 1.505(13) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
B8 C9 1.6077(19) . ?
B8 B9 1.849(2) . ?
B8 H8 1.1000 . ?
C8 H8AA 0.9600 . ?
C8 H8AB 0.9600 . ?
C8 H8AC 0.9600 . ?
C8 H8BD 0.9600 . ?
C8 H8BE 0.9600 . ?
C8 H8BF 0.9600 . ?
C9 B9 1.6138(18) . ?
B9 H9 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O1 C18 117.17(10) . . ?
C5 S1 C1 98.43(6) . . ?
C5 S1 B1 104.60(6) . . ?
C1 S1 B1 105.88(6) . . ?
C2 C1 S1 109.16(8) . . ?
C2 C1 H1A 109.8 . . ?
S1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
S1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
B2 B1 B4 102.84(10) . . ?
B2 B1 B5 67.09(8) . . ?
B4 B1 B5 66.86(8) . . ?
B2 B1 B3 67.44(8) . . ?
B4 B1 B3 66.68(8) . . ?
B5 B1 B3 102.47(10) . . ?
B2 B1 S1 128.48(9) . . ?
B4 B1 S1 128.53(9) . . ?
B5 B1 S1 125.58(9) . . ?
B3 B1 S1 131.95(9) . . ?
C1 C2 C3 114.54(10) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
B1 B2 B9 110.26(10) . . ?
B1 B2 B8 110.40(10) . . ?
B9 B2 B8 61.20(8) . . ?
B1 B2 B5 56.60(7) . . ?
B9 B2 B5 101.36(9) . . ?
B8 B2 B5 58.74(7) . . ?
B1 B2 B3 56.43(7) . . ?
B9 B2 B3 58.85(7) . . ?
B8 B2 B3 101.68(9) . . ?
B5 B2 B3 89.67(8) . . ?
B1 B2 H2 119.7 . . ?
B9 B2 H2 120.8 . . ?
B8 B2 H2 120.7 . . ?
B5 B2 H2 131.4 . . ?
B3 B2 H2 131.3 . . ?
C2 C3 C4 110.97(10) . . ?
C2 C3 C6 109.99(9) . . ?
C4 C3 C6 110.65(9) . . ?
C2 C3 H3 108.4 . . ?
C4 C3 H3 108.4 . . ?
C6 C3 H3 108.4 . . ?
B1 B3 B7 110.58(10) . . ?
B1 B3 B9 110.09(10) . . ?
B7 B3 B9 61.24(8) . . ?
B1 B3 B4 56.54(7) . . ?
B7 B3 B4 59.23(7) . . ?
B9 B3 B4 101.89(9) . . ?
B1 B3 B2 56.13(7) . . ?
B7 B3 B2 101.90(9) . . ?
B9 B3 B2 58.97(8) . . ?
B4 B3 B2 89.90(8) . . ?
B1 B3 H3A 119.9 . . ?
B7 B3 H3A 120.4 . . ?
B9 B3 H3A 120.7 . . ?
B4 B3 H3A 131.0 . . ?
B2 B3 H3A 131.3 . . ?
C9 C10 C11 115.13(10) . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 113.17(10) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 117.34(12) . . ?
C13 C12 C11 122.17(13) . . ?
C17 C12 C11 120.46(12) . . ?
C12 C13 C14 121.86(13) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.42(12) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O1 C15 C14 125.35(11) . . ?
O1 C15 C16 115.06(12) . . ?
C14 C15 C16 119.59(12) . . ?
C17 C16 C15 119.90(13) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 121.87(12) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B1 B4 B7 110.75(10) . . ?
B1 B4 B6 110.61(9) . . ?
B7 B4 B6 61.14(7) . . ?
B1 B4 B3 56.79(8) . . ?
B7 B4 B3 59.18(7) . . ?
B6 B4 B3 102.15(9) . . ?
B1 B4 B5 56.69(7) . . ?
B7 B4 B5 101.75(9) . . ?
B6 B4 B5 58.89(7) . . ?
B3 B4 B5 90.38(8) . . ?
B1 B4 H4 119.5 . . ?
B7 B4 H4 120.6 . . ?
B6 B4 H4 120.6 . . ?
B3 B4 H4 130.8 . . ?
B5 B4 H4 131.1 . . ?
C5 C4 C3 113.54(10) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 S1 109.00(8) . . ?
C4 C5 H5A 109.9 . . ?
S1 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
S1 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
B1 B5 B6 110.91(10) . . ?
B1 B5 B8 110.95(10) . . ?
B6 B5 B8 61.35(7) . . ?
B1 B5 B4 56.45(7) . . ?
B6 B5 B4 59.45(7) . . ?
B8 B5 B4 102.38(9) . . ?
B1 B5 B2 56.32(7) . . ?
B6 B5 B2 102.44(9) . . ?
B8 B5 B2 59.63(7) . . ?
B4 B5 B2 90.04(8) . . ?
B1 B5 H5 119.7 . . ?
B6 B5 H5 120.2 . . ?
B8 B5 H5 120.2 . . ?
B4 B5 H5 131.0 . . ?
B2 B5 H5 131.0 . . ?
C9 B6 B5 108.63(10) . . ?
C9 B6 B4 108.78(9) . . ?
B5 B6 B4 61.66(7) . . ?
C9 B6 B8 55.03(7) . . ?
B5 B6 B8 59.39(7) . . ?
B4 B6 B8 102.55(9) . . ?
C9 B6 B7 55.34(7) . . ?
B5 B6 B7 102.37(9) . . ?
B4 B6 B7 59.24(7) . . ?
B8 B6 B7 90.22(8) . . ?
C9 B6 H6 121.8 . . ?
B5 B6 H6 120.6 . . ?
B4 B6 H6 120.5 . . ?
B8 B6 H6 130.8 . . ?
B7 B6 H6 130.8 . . ?
C7B C6 C3 115.6(5) . . ?
C3 C6 C7A 113.4(2) . . ?
C3 C6 H6AA 108.9 . . ?
C7A C6 H6AA 108.9 . . ?
C3 C6 H6AB 108.9 . . ?
C7A C6 H6AB 108.9 . . ?
H6AA C6 H6AB 107.7 . . ?
C7B C6 H6BC 108.4 . . ?
C3 C6 H6BC 108.4 . . ?
C7B C6 H6BD 108.4 . . ?
C3 C6 H6BD 108.4 . . ?
H6BC C6 H6BD 107.4 . . ?
C9 B7 B3 109.03(10) . . ?
C9 B7 B4 108.88(9) . . ?
B3 B7 B4 61.60(8) . . ?
C9 B7 B9 55.21(7) . . ?
B3 B7 B9 59.43(8) . . ?
B4 B7 B9 102.28(9) . . ?
C9 B7 B6 55.05(7) . . ?
B3 B7 B6 102.79(9) . . ?
B4 B7 B6 59.63(7) . . ?
B9 B7 B6 90.02(8) . . ?
C9 B7 H7 121.7 . . ?
B3 B7 H7 120.3 . . ?
B4 B7 H7 120.5 . . ?
B9 B7 H7 131.0 . . ?
B6 B7 H7 130.7 . . ?
C8 C7A C6 110.5(4) . . ?
C8 C7A H7AA 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C8 C7A H7AB 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
C6 C7B C8 118.1(9) . . ?
C6 C7B H7BA 107.8 . . ?
C8 C7B H7BA 107.8 . . ?
C6 C7B H7BB 107.8 . . ?
C8 C7B H7BB 107.8 . . ?
H7BA C7B H7BB 107.1 . . ?
C9 B8 B5 108.64(10) . . ?
C9 B8 B2 108.65(10) . . ?
B5 B8 B2 61.63(7) . . ?
C9 B8 B6 55.16(7) . . ?
B5 B8 B6 59.26(7) . . ?
B2 B8 B6 102.38(9) . . ?
C9 B8 B9 55.13(7) . . ?
B5 B8 B9 101.89(9) . . ?
B2 B8 B9 59.06(7) . . ?
B6 B8 B9 89.75(9) . . ?
C9 B8 H8 121.7 . . ?
B5 B8 H8 120.7 . . ?
B2 B8 H8 120.6 . . ?
B6 B8 H8 130.9 . . ?
B9 B8 H8 131.2 . . ?
C7A C8 H8AA 109.5 . . ?
C7A C8 H8AB 109.5 . . ?
H8AA C8 H8AB 109.5 . . ?
C7A C8 H8AC 109.5 . . ?
H8AA C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C7B C8 H8BD 109.5 . . ?
C7B C8 H8BE 109.5 . . ?
H8BD C8 H8BE 109.5 . . ?
C7B C8 H8BF 109.5 . . ?
H8BD C8 H8BF 109.5 . . ?
H8BE C8 H8BF 109.5 . . ?
C10 C9 B8 127.99(10) . . ?
C10 C9 B6 127.85(10) . . ?
B8 C9 B6 69.81(8) . . ?
C10 C9 B9 124.35(10) . . ?
B8 C9 B9 70.06(9) . . ?
B6 C9 B9 107.73(10) . . ?
C10 C9 B7 123.89(11) . . ?
B8 C9 B7 108.08(10) . . ?
B6 C9 B7 69.61(8) . . ?
B9 C9 B7 69.48(8) . . ?
C9 B9 B3 109.03(10) . . ?
C9 B9 B2 109.00(10) . . ?
B3 B9 B2 62.18(8) . . ?
C9 B9 B7 55.31(7) . . ?
B3 B9 B7 59.33(8) . . ?
B2 B9 B7 102.82(9) . . ?
C9 B9 B8 54.82(7) . . ?
B3 B9 B8 102.99(9) . . ?
B2 B9 B8 59.74(8) . . ?
B7 B9 B8 90.01(8) . . ?
C9 B9 H9 121.8 . . ?
B3 B9 H9 120.2 . . ?
B2 B9 H9 120.1 . . ?
B7 B9 H9 130.9 . . ?
B8 B9 H9 130.8 . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: AcOEt/i-octane solution'
####################################################################### 
# 
# 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_1B_7_b
_database_code_depnum_ccdc_archive 'CCDC 1997914'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H40 B11 N O2'
_chemical_formula_sum            'C22 H40 B11 N O2'
_chemical_formula_weight         469.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8514(2)
_cell_length_b                   10.66470(10)
_cell_length_c                   21.6459(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.2660(10)
_cell_angle_gamma                90
_cell_volume                     2728.28(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.2(5)
_cell_measurement_reflns_used    22816
_cell_measurement_theta_min      4.0760
_cell_measurement_theta_max      78.6990

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.2(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31686
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.740
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5550
_reflns_number_gt                5157
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+0.7960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5550
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
O19 O 0.85681(5) 0.83315(7) 0.36708(3) 0.01996(15) Uani 1 1 d . . . . .
O35 O -0.44078(6) 0.60408(7) 0.04628(3) 0.02346(16) Uani 1 1 d . . . . .
N13 N 0.52185(7) 0.82662(7) 0.30239(3) 0.01686(17) Uani 1 1 d . . . . .
C33 C -0.24568(8) 0.60372(9) 0.07165(4) 0.01847(19) Uani 1 1 d . . . . .
H33 H -0.2451(10) 0.5219(12) 0.0524(6) 0.023(3) Uiso 1 1 d . . . . .
C16 C 0.74689(8) 0.83750(9) 0.34800(4) 0.01734(19) Uani 1 1 d . . . . .
C29 C -0.14783(8) 0.77631(9) 0.12537(4) 0.01888(19) Uani 1 1 d . . . . .
C17 C 0.66270(8) 0.89693(9) 0.37926(4) 0.0198(2) Uani 1 1 d . . . . .
H17 H 0.6783(11) 0.9409(12) 0.4171(6) 0.028(3) Uiso 1 1 d . . . . .
C14 C 0.60428(8) 0.77256(10) 0.27121(4) 0.0205(2) Uani 1 1 d . . . . .
H14 H 0.5803(10) 0.7299(12) 0.2332(6) 0.024(3) Uiso 1 1 d . . . . .
C34 C -0.14733(8) 0.65864(9) 0.09691(4) 0.01895(19) Uani 1 1 d . . . . .
H34 H -0.0745(10) 0.6154(12) 0.0953(6) 0.024(3) Uiso 1 1 d . . . . .
C32 C -0.34874(8) 0.66618(9) 0.07393(4) 0.01819(19) Uani 1 1 d . . . . .
C31 C -0.35207(8) 0.78259(9) 0.10242(4) 0.0207(2) Uani 1 1 d . . . . .
H31 H -0.4241(11) 0.8270(12) 0.1039(6) 0.027(3) Uiso 1 1 d . . . . .
C15 C 0.71553(8) 0.77591(10) 0.29248(4) 0.0209(2) Uani 1 1 d . . . . .
H15 H 0.7736(11) 0.7352(13) 0.2698(6) 0.029(3) Uiso 1 1 d . . . . .
C18 C 0.55225(8) 0.88893(9) 0.35529(4) 0.01927(19) Uani 1 1 d . . . . .
H18 H 0.4916(10) 0.9271(12) 0.3760(6) 0.024(3) Uiso 1 1 d . . . . .
C22 C 1.02868(8) 0.72103(10) 0.46152(4) 0.0207(2) Uani 1 1 d . . . . .
H22A H 0.9997(10) 0.6654(12) 0.4274(6) 0.024(3) Uiso 1 1 d . . . . .
H22B H 0.9826(11) 0.7045(12) 0.4967(6) 0.029(3) Uiso 1 1 d . . . . .
C30 C -0.25139(8) 0.83632(9) 0.12789(4) 0.0208(2) Uani 1 1 d . . . . .
H30 H -0.2546(10) 0.9173(13) 0.1469(6) 0.027(3) Uiso 1 1 d . . . . .
C21 C 1.01454(8) 0.85745(9) 0.44142(4) 0.0200(2) Uani 1 1 d . . . . .
H21A H 1.0585(10) 0.8749(12) 0.4060(6) 0.023(3) Uiso 1 1 d . . . . .
H21B H 1.0446(10) 0.9125(12) 0.4762(6) 0.025(3) Uiso 1 1 d . . . . .
C2 C 0.13475(8) 0.77908(9) 0.22963(4) 0.01833(19) Uani 1 1 d . . . . .
C20 C 0.89328(8) 0.89555(10) 0.42452(4) 0.0213(2) Uani 1 1 d . . . . .
H20B H 0.8859(10) 0.9878(12) 0.4173(6) 0.024(3) Uiso 1 1 d . . . . .
H20 H 0.8440(10) 0.8694(12) 0.4564(6) 0.024(3) Uiso 1 1 d . . . . .
C25 C 1.29394(9) 0.52801(10) 0.52380(5) 0.0245(2) Uani 1 1 d . . . . .
H25A H 1.3380(11) 0.5332(13) 0.4860(6) 0.030(3) Uiso 1 1 d . . . . .
H25B H 1.3258(11) 0.5924(13) 0.5524(6) 0.029(3) Uiso 1 1 d . . . . .
C23 C 1.15194(8) 0.68972(10) 0.48075(4) 0.0209(2) Uani 1 1 d . . . . .
H23A H 1.1971(10) 0.7009(12) 0.4452(6) 0.026(3) Uiso 1 1 d . . . . .
H23B H 1.1824(11) 0.7517(12) 0.5133(6) 0.027(3) Uiso 1 1 d . . . . .
C27 C 0.00971(8) 0.75766(10) 0.20910(4) 0.0226(2) Uani 1 1 d . . . . .
H27B H 0.0000(10) 0.6661(13) 0.2000(6) 0.027(3) Uiso 1 1 d . . . . .
H27A H -0.0341(11) 0.7765(13) 0.2446(6) 0.031(3) Uiso 1 1 d . . . . .
C28 C -0.03791(8) 0.83243(10) 0.15253(5) 0.0225(2) Uani 1 1 d . . . . .
H28B H 0.0185(10) 0.8305(12) 0.1202(6) 0.025(3) Uiso 1 1 d . . . . .
H28A H -0.0502(11) 0.9205(13) 0.1645(6) 0.030(3) Uiso 1 1 d . . . . .
C24 C 1.17017(9) 0.55709(10) 0.50558(5) 0.0222(2) Uani 1 1 d . . . . .
H24A H 1.1405(10) 0.4964(13) 0.4743(6) 0.027(3) Uiso 1 1 d . . . . .
H24B H 1.1263(11) 0.5466(12) 0.5422(6) 0.026(3) Uiso 1 1 d . . . . .
C36 C -0.54317(9) 0.67428(11) 0.03642(5) 0.0263(2) Uani 1 1 d . . . . .
H36C H -0.5306(11) 0.7539(13) 0.0137(6) 0.029(3) Uiso 1 1 d . . . . .
H36B H -0.5952(11) 0.6197(13) 0.0112(6) 0.030(3) Uiso 1 1 d . . . . .
H36A H -0.5764(11) 0.6961(13) 0.0763(6) 0.029(3) Uiso 1 1 d . . . . .
C26 C 1.31087(11) 0.39976(11) 0.55396(5) 0.0307(2) Uani 1 1 d . . . . .
H26A H 1.2834(12) 0.3327(15) 0.5257(7) 0.040(4) Uiso 1 1 d . . . . .
H26C H 1.3932(13) 0.3836(14) 0.5659(7) 0.041(4) Uiso 1 1 d . . . . .
H26B H 1.2705(12) 0.3953(13) 0.5921(7) 0.037(4) Uiso 1 1 d . . . . .
B6 B 0.28815(9) 0.82322(10) 0.33017(5) 0.0177(2) Uani 1 1 d . . . . .
H6 H 0.3060(10) 0.8417(12) 0.3798(6) 0.026(3) Uiso 1 1 d . . . . .
B1 B 0.17795(9) 0.72198(10) 0.30174(5) 0.0191(2) Uani 1 1 d . . . . .
H1 H 0.1155(10) 0.6765(12) 0.3284(6) 0.025(3) Uiso 1 1 d . . . . .
B4 B 0.30442(9) 0.94251(10) 0.27333(5) 0.0180(2) Uani 1 1 d . . . . .
H4 H 0.3331(10) 1.0367(12) 0.2871(6) 0.027(3) Uiso 1 1 d . . . . .
B7 B 0.39648(9) 0.81193(10) 0.27850(5) 0.0171(2) Uani 1 1 d . . . . .
B5 B 0.16833(9) 0.88624(10) 0.28710(5) 0.0181(2) Uani 1 1 d . . . . .
H5 H 0.0990(10) 0.9411(12) 0.3051(6) 0.026(3) Uiso 1 1 d . . . . .
B11 B 0.32064(9) 0.67491(10) 0.29712(5) 0.0205(2) Uani 1 1 d . . . . .
H11 H 0.3627(11) 0.5980(13) 0.3254(6) 0.031(3) Uiso 1 1 d . . . . .
B3 B 0.20399(9) 0.91376(11) 0.21000(5) 0.0206(2) Uani 1 1 d . . . . .
H3 H 0.1572(11) 0.9840(13) 0.1828(6) 0.030(3) Uiso 1 1 d . . . . .
B8 B 0.34678(9) 0.86824(11) 0.20431(5) 0.0212(2) Uani 1 1 d . . . . .
H8 H 0.4031(11) 0.9145(12) 0.1732(6) 0.031(3) Uiso 1 1 d . . . . .
B12 B 0.22019(9) 0.64801(11) 0.23382(5) 0.0223(2) Uani 1 1 d . . . . .
H12 H 0.1812(11) 0.5584(13) 0.2207(6) 0.032(3) Uiso 1 1 d . . . . .
B10 B 0.35626(9) 0.70293(11) 0.21918(5) 0.0225(2) Uani 1 1 d . . . . .
H10 H 0.4179(11) 0.6433(13) 0.1963(6) 0.032(3) Uiso 1 1 d . . . . .
B9 B 0.23581(9) 0.76621(12) 0.17708(5) 0.0230(2) Uani 1 1 d . . . . .
H9 H 0.2089(11) 0.7458(12) 0.1288(6) 0.029(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O19 C16 1.3378(11) . ?
O19 C20 1.4475(11) . ?
O35 C32 1.3746(11) . ?
O35 C36 1.4283(12) . ?
N13 C18 1.3496(12) . ?
N13 C14 1.3566(12) . ?
N13 B7 1.5444(12) . ?
C33 C34 1.3804(13) . ?
C33 C32 1.3954(13) . ?
C33 H33 0.967(13) . ?
C16 C15 1.3956(13) . ?
C16 C17 1.3984(13) . ?
C29 C30 1.3889(14) . ?
C29 C34 1.3982(14) . ?
C29 C28 1.5123(13) . ?
C17 C18 1.3744(13) . ?
C17 H17 0.949(14) . ?
C14 C15 1.3643(13) . ?
C14 H14 0.964(13) . ?
C34 H34 0.981(13) . ?
C32 C31 1.3880(14) . ?
C31 C30 1.3993(14) . ?
C31 H31 0.979(13) . ?
C15 H15 0.977(13) . ?
C18 H18 0.965(13) . ?
C22 C21 1.5242(14) . ?
C22 C23 1.5260(13) . ?
C22 H22A 0.988(13) . ?
C22 H22B 0.986(13) . ?
C30 H30 0.959(13) . ?
C21 C20 1.5121(13) . ?
C21 H21A 0.976(13) . ?
C21 H21B 1.000(13) . ?
C2 C27 1.5322(13) . ?
C2 B5 1.7141(14) . ?
C2 B1 1.7175(14) . ?
C2 B9 1.7175(14) . ?
C2 B3 1.7230(14) . ?
C2 B12 1.7245(15) . ?
C20 H20B 0.999(13) . ?
C20 H20 0.977(13) . ?
C25 C24 1.5222(14) . ?
C25 C26 1.5223(14) . ?
C25 H25A 1.004(13) . ?
C25 H25B 0.981(14) . ?
C23 C24 1.5228(14) . ?
C23 H23A 0.977(13) . ?
C23 H23B 1.013(13) . ?
C27 C28 1.5331(14) . ?
C27 H27B 1.001(13) . ?
C27 H27A 0.979(14) . ?
C28 H28B 1.003(13) . ?
C28 H28A 0.988(14) . ?
C24 H24A 0.983(13) . ?
C24 H24B 0.986(13) . ?
C36 H36C 0.998(14) . ?
C36 H36B 0.983(14) . ?
C36 H36A 1.003(14) . ?
C26 H26A 0.981(15) . ?
C26 H26C 1.006(15) . ?
C26 H26B 0.986(15) . ?
B6 B7 1.7685(14) . ?
B6 B1 1.7693(15) . ?
B6 B5 1.7722(15) . ?
B6 B11 1.7897(15) . ?
B6 B4 1.7901(15) . ?
B6 H6 1.098(12) . ?
B1 B12 1.7731(15) . ?
B1 B11 1.7738(15) . ?
B1 B5 1.7824(15) . ?
B1 H1 1.086(12) . ?
B4 B5 1.7669(15) . ?
B4 B7 1.7675(15) . ?
B4 B3 1.7740(15) . ?
B4 B8 1.7952(15) . ?
B4 H4 1.095(13) . ?
B7 B10 1.7710(15) . ?
B7 B8 1.7736(15) . ?
B7 B11 1.7775(15) . ?
B5 B3 1.7761(15) . ?
B5 H5 1.103(12) . ?
B11 B12 1.7703(16) . ?
B11 B10 1.7944(16) . ?
B11 H11 1.119(13) . ?
B3 B8 1.7736(16) . ?
B3 B9 1.7794(17) . ?
B3 H3 1.080(13) . ?
B8 B9 1.7737(16) . ?
B8 B10 1.7942(17) . ?
B8 H8 1.100(13) . ?
B12 B10 1.7664(16) . ?
B12 B9 1.7792(17) . ?
B12 H12 1.090(14) . ?
B10 B9 1.7693(16) . ?
B10 H10 1.113(14) . ?
B9 H9 1.091(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O19 C20 118.09(7) . . ?
C32 O35 C36 116.77(8) . . ?
C18 N13 C14 118.34(8) . . ?
C18 N13 B7 121.57(8) . . ?
C14 N13 B7 120.04(8) . . ?
C34 C33 C32 119.93(9) . . ?
C34 C33 H33 121.3(7) . . ?
C32 C33 H33 118.7(7) . . ?
O19 C16 C15 116.13(8) . . ?
O19 C16 C17 125.43(8) . . ?
C15 C16 C17 118.43(9) . . ?
C30 C29 C34 117.62(9) . . ?
C30 C29 C28 122.73(9) . . ?
C34 C29 C28 119.65(9) . . ?
C18 C17 C16 118.88(9) . . ?
C18 C17 H17 118.4(8) . . ?
C16 C17 H17 122.7(8) . . ?
N13 C14 C15 122.31(9) . . ?
N13 C14 H14 116.6(7) . . ?
C15 C14 H14 121.1(7) . . ?
C33 C34 C29 121.61(9) . . ?
C33 C34 H34 120.3(7) . . ?
C29 C34 H34 118.1(7) . . ?
O35 C32 C31 125.21(9) . . ?
O35 C32 C33 115.02(9) . . ?
C31 C32 C33 119.77(9) . . ?
C32 C31 C30 119.32(9) . . ?
C32 C31 H31 120.1(8) . . ?
C30 C31 H31 120.6(8) . . ?
C14 C15 C16 119.46(9) . . ?
C14 C15 H15 121.2(8) . . ?
C16 C15 H15 119.4(8) . . ?
N13 C18 C17 122.52(9) . . ?
N13 C18 H18 116.1(7) . . ?
C17 C18 H18 121.3(7) . . ?
C21 C22 C23 111.68(8) . . ?
C21 C22 H22A 109.6(7) . . ?
C23 C22 H22A 110.1(7) . . ?
C21 C22 H22B 109.6(8) . . ?
C23 C22 H22B 108.9(7) . . ?
H22A C22 H22B 106.7(10) . . ?
C29 C30 C31 121.73(9) . . ?
C29 C30 H30 119.7(7) . . ?
C31 C30 H30 118.6(7) . . ?
C20 C21 C22 114.07(8) . . ?
C20 C21 H21A 108.2(7) . . ?
C22 C21 H21A 110.6(7) . . ?
C20 C21 H21B 107.7(7) . . ?
C22 C21 H21B 108.7(7) . . ?
H21A C21 H21B 107.4(10) . . ?
C27 C2 B5 118.50(8) . . ?
C27 C2 B1 115.29(7) . . ?
B5 C2 B1 62.59(6) . . ?
C27 C2 B9 120.19(7) . . ?
B5 C2 B9 113.47(7) . . ?
B1 C2 B9 113.46(7) . . ?
C27 C2 B3 121.38(8) . . ?
B5 C2 B3 62.23(6) . . ?
B1 C2 B3 113.85(7) . . ?
B9 C2 B3 62.29(6) . . ?
C27 C2 B12 116.48(8) . . ?
B5 C2 B12 113.49(7) . . ?
B1 C2 B12 62.01(6) . . ?
B9 C2 B12 62.25(7) . . ?
B3 C2 B12 113.59(7) . . ?
O19 C20 C21 107.58(8) . . ?
O19 C20 H20B 107.5(7) . . ?
C21 C20 H20B 111.9(7) . . ?
O19 C20 H20 108.6(7) . . ?
C21 C20 H20 111.1(7) . . ?
H20B C20 H20 110.0(10) . . ?
C24 C25 C26 112.82(9) . . ?
C24 C25 H25A 109.1(7) . . ?
C26 C25 H25A 109.8(8) . . ?
C24 C25 H25B 109.8(8) . . ?
C26 C25 H25B 109.1(8) . . ?
H25A C25 H25B 106.0(11) . . ?
C24 C23 C22 114.04(8) . . ?
C24 C23 H23A 108.7(8) . . ?
C22 C23 H23A 109.1(7) . . ?
C24 C23 H23B 109.0(7) . . ?
C22 C23 H23B 109.4(7) . . ?
H23A C23 H23B 106.4(10) . . ?
C2 C27 C28 116.41(8) . . ?
C2 C27 H27B 107.3(7) . . ?
C28 C27 H27B 108.7(7) . . ?
C2 C27 H27A 107.4(8) . . ?
C28 C27 H27A 109.6(8) . . ?
H27B C27 H27A 107.1(11) . . ?
C29 C28 C27 111.10(8) . . ?
C29 C28 H28B 108.7(7) . . ?
C27 C28 H28B 108.7(7) . . ?
C29 C28 H28A 109.8(8) . . ?
C27 C28 H28A 109.7(8) . . ?
H28B C28 H28A 108.7(10) . . ?
C25 C24 C23 112.92(8) . . ?
C25 C24 H24A 109.5(7) . . ?
C23 C24 H24A 109.5(8) . . ?
C25 C24 H24B 108.9(7) . . ?
C23 C24 H24B 108.7(7) . . ?
H24A C24 H24B 107.3(10) . . ?
O35 C36 H36C 111.3(7) . . ?
O35 C36 H36B 105.3(8) . . ?
H36C C36 H36B 109.9(10) . . ?
O35 C36 H36A 112.1(7) . . ?
H36C C36 H36A 108.0(11) . . ?
H36B C36 H36A 110.2(11) . . ?
C25 C26 H26A 111.1(9) . . ?
C25 C26 H26C 111.0(9) . . ?
H26A C26 H26C 107.9(12) . . ?
C25 C26 H26B 110.2(8) . . ?
H26A C26 H26B 109.1(12) . . ?
H26C C26 H26B 107.4(11) . . ?
B7 B6 B1 106.87(7) . . ?
B7 B6 B5 106.51(7) . . ?
B1 B6 B5 60.44(6) . . ?
B7 B6 B11 59.94(6) . . ?
B1 B6 B11 59.79(6) . . ?
B5 B6 B11 108.22(7) . . ?
B7 B6 B4 59.56(6) . . ?
B1 B6 B4 108.00(7) . . ?
B5 B6 B4 59.47(6) . . ?
B11 B6 B4 108.42(7) . . ?
B7 B6 H6 122.4(6) . . ?
B1 B6 H6 122.2(7) . . ?
B5 B6 H6 122.4(6) . . ?
B11 B6 H6 121.2(7) . . ?
B4 B6 H6 121.5(7) . . ?
C2 B1 B6 105.20(7) . . ?
C2 B1 B12 59.19(6) . . ?
B6 B1 B12 108.26(7) . . ?
C2 B1 B11 105.67(7) . . ?
B6 B1 B11 60.68(6) . . ?
B12 B1 B11 59.88(6) . . ?
C2 B1 B5 58.61(6) . . ?
B6 B1 B5 59.86(6) . . ?
B12 B1 B5 107.95(7) . . ?
B11 B1 B5 108.47(7) . . ?
C2 B1 H1 118.2(6) . . ?
B6 B1 H1 127.0(6) . . ?
B12 B1 H1 119.2(7) . . ?
B11 B1 H1 126.4(7) . . ?
B5 B1 H1 119.7(7) . . ?
B5 B4 B7 106.78(7) . . ?
B5 B4 B3 60.21(6) . . ?
B7 B4 B3 106.75(8) . . ?
B5 B4 B6 59.76(6) . . ?
B7 B4 B6 59.61(6) . . ?
B3 B4 B6 107.93(7) . . ?
B5 B4 B8 107.81(7) . . ?
B7 B4 B8 59.70(6) . . ?
B3 B4 B8 59.59(6) . . ?
B6 B4 B8 108.03(8) . . ?
B5 B4 H4 122.3(7) . . ?
B7 B4 H4 121.9(7) . . ?
B3 B4 H4 123.1(6) . . ?
B6 B4 H4 120.8(6) . . ?
B8 B4 H4 122.1(7) . . ?
N13 B7 B4 121.01(8) . . ?
N13 B7 B6 120.46(8) . . ?
B4 B7 B6 60.83(6) . . ?
N13 B7 B10 120.65(8) . . ?
B4 B7 B10 109.86(8) . . ?
B6 B7 B10 109.53(7) . . ?
N13 B7 B8 121.02(8) . . ?
B4 B7 B8 60.92(6) . . ?
B6 B7 B8 109.98(7) . . ?
B10 B7 B8 60.82(7) . . ?
N13 B7 B11 119.84(8) . . ?
B4 B7 B11 109.99(7) . . ?
B6 B7 B11 60.62(6) . . ?
B10 B7 B11 60.75(6) . . ?
B8 B7 B11 110.13(8) . . ?
C2 B5 B4 105.64(7) . . ?
C2 B5 B6 105.22(7) . . ?
B4 B5 B6 60.77(6) . . ?
C2 B5 B3 59.13(6) . . ?
B4 B5 B3 60.09(6) . . ?
B6 B5 B3 108.64(7) . . ?
C2 B5 B1 58.80(6) . . ?
B4 B5 B1 108.46(8) . . ?
B6 B5 B1 59.70(6) . . ?
B3 B5 B1 108.23(8) . . ?
C2 B5 H5 118.1(6) . . ?
B4 B5 H5 126.3(7) . . ?
B6 B5 H5 127.2(6) . . ?
B3 B5 H5 118.6(6) . . ?
B1 B5 H5 119.9(7) . . ?
B12 B11 B1 60.04(6) . . ?
B12 B11 B7 106.26(8) . . ?
B1 B11 B7 106.29(8) . . ?
B12 B11 B6 107.48(8) . . ?
B1 B11 B6 59.54(6) . . ?
B7 B11 B6 59.44(6) . . ?
B12 B11 B10 59.40(6) . . ?
B1 B11 B10 107.33(8) . . ?
B7 B11 B10 59.44(6) . . ?
B6 B11 B10 107.54(8) . . ?
B12 B11 H11 123.5(7) . . ?
B1 B11 H11 124.4(7) . . ?
B7 B11 H11 121.0(7) . . ?
B6 B11 H11 122.0(7) . . ?
B10 B11 H11 120.7(7) . . ?
C2 B3 B8 105.27(8) . . ?
C2 B3 B4 104.95(7) . . ?
B8 B3 B4 60.80(6) . . ?
C2 B3 B5 58.64(6) . . ?
B8 B3 B5 108.36(7) . . ?
B4 B3 B5 59.70(6) . . ?
C2 B3 B9 58.71(6) . . ?
B8 B3 B9 59.90(6) . . ?
B4 B3 B9 108.20(8) . . ?
B5 B3 B9 107.61(8) . . ?
C2 B3 H3 118.5(7) . . ?
B8 B3 H3 127.3(7) . . ?
B4 B3 H3 126.1(7) . . ?
B5 B3 H3 118.6(7) . . ?
B9 B3 H3 120.7(7) . . ?
B7 B8 B3 106.51(7) . . ?
B7 B8 B9 106.34(8) . . ?
B3 B8 B9 60.21(6) . . ?
B7 B8 B10 59.52(6) . . ?
B3 B8 B10 107.69(8) . . ?
B9 B8 B10 59.45(7) . . ?
B7 B8 B4 59.37(6) . . ?
B3 B8 B4 59.61(6) . . ?
B9 B8 B4 107.51(7) . . ?
B10 B8 B4 107.58(7) . . ?
B7 B8 H8 122.0(7) . . ?
B3 B8 H8 123.1(7) . . ?
B9 B8 H8 122.7(7) . . ?
B10 B8 H8 121.2(7) . . ?
B4 B8 H8 122.1(7) . . ?
C2 B12 B10 105.20(8) . . ?
C2 B12 B11 105.52(7) . . ?
B10 B12 B11 60.98(6) . . ?
C2 B12 B1 58.80(6) . . ?
B10 B12 B1 108.61(8) . . ?
B11 B12 B1 60.08(6) . . ?
C2 B12 B9 58.68(6) . . ?
B10 B12 B9 59.87(7) . . ?
B11 B12 B9 108.72(8) . . ?
B1 B12 B9 107.90(8) . . ?
C2 B12 H12 117.5(7) . . ?
B10 B12 H12 128.2(7) . . ?
B11 B12 H12 126.2(7) . . ?
B1 B12 H12 117.8(7) . . ?
B9 B12 H12 120.4(7) . . ?
B12 B10 B9 60.42(6) . . ?
B12 B10 B7 106.72(8) . . ?
B9 B10 B7 106.64(8) . . ?
B12 B10 B8 108.19(8) . . ?
B9 B10 B8 59.70(7) . . ?
B7 B10 B8 59.66(6) . . ?
B12 B10 B11 59.62(6) . . ?
B9 B10 B11 108.09(8) . . ?
B7 B10 B11 59.81(6) . . ?
B8 B10 B11 108.44(7) . . ?
B12 B10 H10 121.9(7) . . ?
B9 B10 H10 121.3(7) . . ?
B7 B10 H10 123.2(7) . . ?
B8 B10 H10 121.1(7) . . ?
B11 B10 H10 122.1(7) . . ?
C2 B9 B10 105.37(8) . . ?
C2 B9 B8 105.50(7) . . ?
B10 B9 B8 60.85(6) . . ?
C2 B9 B12 59.07(6) . . ?
B10 B9 B12 59.71(7) . . ?
B8 B9 B12 108.54(8) . . ?
C2 B9 B3 59.01(6) . . ?
B10 B9 B3 108.54(8) . . ?
B8 B9 B3 59.89(6) . . ?
B12 B9 B3 108.31(7) . . ?
C2 B9 H9 118.8(7) . . ?
B10 B9 H9 125.7(7) . . ?
B8 B9 H9 126.6(7) . . ?
B12 B9 H9 118.8(7) . . ?
B3 B9 H9 120.3(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
C20 O19 C16 C15 -179.89(8) . . . . ?
C20 O19 C16 C17 -0.55(14) . . . . ?
O19 C16 C17 C18 -177.20(9) . . . . ?
C15 C16 C17 C18 2.12(14) . . . . ?
C18 N13 C14 C15 2.06(14) . . . . ?
B7 N13 C14 C15 -175.69(9) . . . . ?
C32 C33 C34 C29 0.31(14) . . . . ?
C30 C29 C34 C33 0.49(14) . . . . ?
C28 C29 C34 C33 179.82(9) . . . . ?
C36 O35 C32 C31 11.86(13) . . . . ?
C36 O35 C32 C33 -167.76(8) . . . . ?
C34 C33 C32 O35 178.71(8) . . . . ?
C34 C33 C32 C31 -0.93(14) . . . . ?
O35 C32 C31 C30 -178.88(9) . . . . ?
C33 C32 C31 C30 0.73(14) . . . . ?
N13 C14 C15 C16 -0.43(15) . . . . ?
O19 C16 C15 C14 177.71(9) . . . . ?
C17 C16 C15 C14 -1.67(14) . . . . ?
C14 N13 C18 C17 -1.57(14) . . . . ?
B7 N13 C18 C17 176.14(9) . . . . ?
C16 C17 C18 N13 -0.51(15) . . . . ?
C34 C29 C30 C31 -0.70(14) . . . . ?
C28 C29 C30 C31 179.99(9) . . . . ?
C32 C31 C30 C29 0.09(15) . . . . ?
C23 C22 C21 C20 -177.43(8) . . . . ?
C16 O19 C20 C21 169.92(8) . . . . ?
C22 C21 C20 O19 -70.02(10) . . . . ?
C21 C22 C23 C24 175.96(8) . . . . ?
B5 C2 C27 C28 95.27(10) . . . . ?
B1 C2 C27 C28 166.43(8) . . . . ?
B9 C2 C27 C28 -51.90(13) . . . . ?
B3 C2 C27 C28 22.12(13) . . . . ?
B12 C2 C27 C28 -123.72(10) . . . . ?
C30 C29 C28 C27 111.50(11) . . . . ?
C34 C29 C28 C27 -67.80(11) . . . . ?
C2 C27 C28 C29 162.80(8) . . . . ?
C26 C25 C24 C23 174.84(9) . . . . ?
C22 C23 C24 C25 179.44(8) . . . . ?
C27 C2 B1 B6 -149.63(8) . . . . ?
B5 C2 B1 B6 -39.17(7) . . . . ?
B9 C2 B1 B6 66.13(10) . . . . ?
B3 C2 B1 B6 -2.62(10) . . . . ?
B12 C2 B1 B6 102.48(8) . . . . ?
C27 C2 B1 B12 107.90(9) . . . . ?
B5 C2 B1 B12 -141.65(8) . . . . ?
B9 C2 B1 B12 -36.35(8) . . . . ?
B3 C2 B1 B12 -105.10(8) . . . . ?
C27 C2 B1 B11 147.17(8) . . . . ?
B5 C2 B1 B11 -102.37(8) . . . . ?
B9 C2 B1 B11 2.93(10) . . . . ?
B3 C2 B1 B11 -65.82(10) . . . . ?
B12 C2 B1 B11 39.28(7) . . . . ?
C27 C2 B1 B5 -110.46(9) . . . . ?
B9 C2 B1 B5 105.30(8) . . . . ?
B3 C2 B1 B5 36.55(7) . . . . ?
B12 C2 B1 B5 141.65(8) . . . . ?
B7 B6 B1 C2 -61.18(9) . . . . ?
B5 B6 B1 C2 38.57(7) . . . . ?
B11 B6 B1 C2 -99.70(8) . . . . ?
B4 B6 B1 C2 1.56(10) . . . . ?
B7 B6 B1 B12 0.84(10) . . . . ?
B5 B6 B1 B12 100.58(8) . . . . ?
B11 B6 B1 B12 -37.69(7) . . . . ?
B4 B6 B1 B12 63.57(9) . . . . ?
B7 B6 B1 B11 38.52(7) . . . . ?
B5 B6 B1 B11 138.27(8) . . . . ?
B4 B6 B1 B11 101.25(8) . . . . ?
B7 B6 B1 B5 -99.75(8) . . . . ?
B11 B6 B1 B5 -138.27(8) . . . . ?
B4 B6 B1 B5 -37.02(7) . . . . ?
B7 B6 B4 B5 136.82(8) . . . . ?
B1 B6 B4 B5 37.44(7) . . . . ?
B11 B6 B4 B5 100.73(8) . . . . ?
B1 B6 B4 B7 -99.38(8) . . . . ?
B5 B6 B4 B7 -136.82(8) . . . . ?
B11 B6 B4 B7 -36.09(7) . . . . ?
B7 B6 B4 B3 99.29(8) . . . . ?
B1 B6 B4 B3 -0.09(10) . . . . ?
B5 B6 B4 B3 -37.53(7) . . . . ?
B11 B6 B4 B3 63.20(9) . . . . ?
B7 B6 B4 B8 36.31(7) . . . . ?
B1 B6 B4 B8 -63.07(9) . . . . ?
B5 B6 B4 B8 -100.51(8) . . . . ?
B11 B6 B4 B8 0.22(10) . . . . ?
C18 N13 B7 B4 48.97(12) . . . . ?
C14 N13 B7 B4 -133.36(9) . . . . ?
C18 N13 B7 B6 -23.20(13) . . . . ?
C14 N13 B7 B6 154.48(9) . . . . ?
C18 N13 B7 B10 -166.26(9) . . . . ?
C14 N13 B7 B10 11.41(13) . . . . ?
C18 N13 B7 B8 121.50(10) . . . . ?
C14 N13 B7 B8 -60.83(12) . . . . ?
C18 N13 B7 B11 -94.61(11) . . . . ?
C14 N13 B7 B11 83.06(11) . . . . ?
B5 B4 B7 N13 -148.12(8) . . . . ?
B3 B4 B7 N13 148.70(8) . . . . ?
B6 B4 B7 N13 -109.99(9) . . . . ?
B8 B4 B7 N13 110.71(9) . . . . ?
B5 B4 B7 B6 -38.13(7) . . . . ?
B3 B4 B7 B6 -101.31(8) . . . . ?
B8 B4 B7 B6 -139.30(8) . . . . ?
B5 B4 B7 B10 63.73(9) . . . . ?
B3 B4 B7 B10 0.55(10) . . . . ?
B6 B4 B7 B10 101.86(8) . . . . ?
B8 B4 B7 B10 -37.44(7) . . . . ?
B5 B4 B7 B8 101.17(8) . . . . ?
B3 B4 B7 B8 37.99(7) . . . . ?
B6 B4 B7 B8 139.30(8) . . . . ?
B5 B4 B7 B11 -1.35(10) . . . . ?
B3 B4 B7 B11 -64.53(9) . . . . ?
B6 B4 B7 B11 36.78(7) . . . . ?
B8 B4 B7 B11 -102.52(8) . . . . ?
B1 B6 B7 N13 -147.81(8) . . . . ?
B5 B6 B7 N13 148.80(8) . . . . ?
B11 B6 B7 N13 -109.36(10) . . . . ?
B4 B6 B7 N13 110.87(9) . . . . ?
B1 B6 B7 B4 101.33(8) . . . . ?
B5 B6 B7 B4 37.93(7) . . . . ?
B11 B6 B7 B4 139.78(8) . . . . ?
B1 B6 B7 B10 -1.08(10) . . . . ?
B5 B6 B7 B10 -64.47(9) . . . . ?
B11 B6 B7 B10 37.38(7) . . . . ?
B4 B6 B7 B10 -102.40(8) . . . . ?
B1 B6 B7 B8 64.00(9) . . . . ?
B5 B6 B7 B8 0.60(10) . . . . ?
B11 B6 B7 B8 102.45(8) . . . . ?
B4 B6 B7 B8 -37.33(7) . . . . ?
B1 B6 B7 B11 -38.45(7) . . . . ?
B5 B6 B7 B11 -101.84(8) . . . . ?
B4 B6 B7 B11 -139.78(8) . . . . ?
C27 C2 B5 B4 -152.17(8) . . . . ?
B1 C2 B5 B4 102.40(8) . . . . ?
B9 C2 B5 B4 -2.89(10) . . . . ?
B3 C2 B5 B4 -39.60(7) . . . . ?
B12 C2 B5 B4 65.72(9) . . . . ?
C27 C2 B5 B6 144.53(8) . . . . ?
B1 C2 B5 B6 39.10(7) . . . . ?
B9 C2 B5 B6 -66.19(9) . . . . ?
B3 C2 B5 B6 -102.90(8) . . . . ?
B12 C2 B5 B6 2.42(10) . . . . ?
C27 C2 B5 B3 -112.57(9) . . . . ?
B1 C2 B5 B3 142.00(8) . . . . ?
B9 C2 B5 B3 36.71(8) . . . . ?
B12 C2 B5 B3 105.32(8) . . . . ?
C27 C2 B5 B1 105.43(9) . . . . ?
B9 C2 B5 B1 -105.29(9) . . . . ?
B3 C2 B5 B1 -142.00(8) . . . . ?
B12 C2 B5 B1 -36.69(7) . . . . ?
B7 B4 B5 C2 -60.90(9) . . . . ?
B3 B4 B5 C2 39.14(7) . . . . ?
B6 B4 B5 C2 -98.96(8) . . . . ?
B8 B4 B5 C2 1.93(10) . . . . ?
B7 B4 B5 B6 38.06(7) . . . . ?
B3 B4 B5 B6 138.10(8) . . . . ?
B8 B4 B5 B6 100.90(8) . . . . ?
B7 B4 B5 B3 -100.04(8) . . . . ?
B6 B4 B5 B3 -138.10(8) . . . . ?
B8 B4 B5 B3 -37.20(7) . . . . ?
B7 B4 B5 B1 0.83(9) . . . . ?
B3 B4 B5 B1 100.87(8) . . . . ?
B6 B4 B5 B1 -37.23(7) . . . . ?
B8 B4 B5 B1 63.66(9) . . . . ?
B7 B6 B5 C2 61.69(9) . . . . ?
B1 B6 B5 C2 -38.67(7) . . . . ?
B11 B6 B5 C2 -1.40(9) . . . . ?
B4 B6 B5 C2 99.67(8) . . . . ?
B7 B6 B5 B4 -37.97(7) . . . . ?
B1 B6 B5 B4 -138.34(8) . . . . ?
B11 B6 B5 B4 -101.07(8) . . . . ?
B7 B6 B5 B3 -0.32(10) . . . . ?
B1 B6 B5 B3 -100.68(8) . . . . ?
B11 B6 B5 B3 -63.41(9) . . . . ?
B4 B6 B5 B3 37.66(7) . . . . ?
B7 B6 B5 B1 100.36(8) . . . . ?
B11 B6 B5 B1 37.27(7) . . . . ?
B4 B6 B5 B1 138.34(8) . . . . ?
B6 B1 B5 C2 135.18(7) . . . . ?
B12 B1 B5 C2 34.07(7) . . . . ?
B11 B1 B5 C2 97.46(8) . . . . ?
C2 B1 B5 B4 -97.48(8) . . . . ?
B6 B1 B5 B4 37.70(7) . . . . ?
B12 B1 B5 B4 -63.41(9) . . . . ?
B11 B1 B5 B4 -0.02(10) . . . . ?
C2 B1 B5 B6 -135.18(7) . . . . ?
B12 B1 B5 B6 -101.12(8) . . . . ?
B11 B1 B5 B6 -37.72(7) . . . . ?
C2 B1 B5 B3 -33.80(7) . . . . ?
B6 B1 B5 B3 101.38(8) . . . . ?
B12 B1 B5 B3 0.26(10) . . . . ?
B11 B1 B5 B3 63.65(9) . . . . ?
C2 B1 B11 B12 -38.94(7) . . . . ?
B6 B1 B11 B12 -137.84(8) . . . . ?
B5 B1 B11 B12 -100.48(8) . . . . ?
C2 B1 B11 B7 60.75(9) . . . . ?
B6 B1 B11 B7 -38.15(7) . . . . ?
B12 B1 B11 B7 99.69(8) . . . . ?
B5 B1 B11 B7 -0.79(10) . . . . ?
C2 B1 B11 B6 98.90(8) . . . . ?
B12 B1 B11 B6 137.84(8) . . . . ?
B5 B1 B11 B6 37.37(7) . . . . ?
C2 B1 B11 B10 -1.63(10) . . . . ?
B6 B1 B11 B10 -100.53(8) . . . . ?
B12 B1 B11 B10 37.31(7) . . . . ?
B5 B1 B11 B10 -63.16(9) . . . . ?
N13 B7 B11 B12 -148.64(8) . . . . ?
B4 B7 B11 B12 64.15(9) . . . . ?
B6 B7 B11 B12 101.02(8) . . . . ?
B10 B7 B11 B12 -38.01(7) . . . . ?
B8 B7 B11 B12 -1.18(10) . . . . ?
N13 B7 B11 B1 148.54(8) . . . . ?
B4 B7 B11 B1 1.33(10) . . . . ?
B6 B7 B11 B1 38.20(7) . . . . ?
B10 B7 B11 B1 -100.83(8) . . . . ?
B8 B7 B11 B1 -64.00(9) . . . . ?
N13 B7 B11 B6 110.35(9) . . . . ?
B4 B7 B11 B6 -36.87(7) . . . . ?
B10 B7 B11 B6 -139.03(8) . . . . ?
B8 B7 B11 B6 -102.20(8) . . . . ?
N13 B7 B11 B10 -110.63(9) . . . . ?
B4 B7 B11 B10 102.16(8) . . . . ?
B6 B7 B11 B10 139.03(8) . . . . ?
B8 B7 B11 B10 36.83(7) . . . . ?
B7 B6 B11 B12 -98.92(8) . . . . ?
B1 B6 B11 B12 37.56(7) . . . . ?
B5 B6 B11 B12 0.01(10) . . . . ?
B4 B6 B11 B12 -62.99(9) . . . . ?
B7 B6 B11 B1 -136.48(8) . . . . ?
B5 B6 B11 B1 -37.55(7) . . . . ?
B4 B6 B11 B1 -100.55(8) . . . . ?
B1 B6 B11 B7 136.48(8) . . . . ?
B5 B6 B11 B7 98.92(8) . . . . ?
B4 B6 B11 B7 35.93(7) . . . . ?
B7 B6 B11 B10 -36.31(7) . . . . ?
B1 B6 B11 B10 100.17(8) . . . . ?
B5 B6 B11 B10 62.61(9) . . . . ?
B4 B6 B11 B10 -0.38(10) . . . . ?
C27 C2 B3 B8 -149.43(8) . . . . ?
B5 C2 B3 B8 102.48(8) . . . . ?
B1 C2 B3 B8 65.78(9) . . . . ?
B9 C2 B3 B8 -39.25(7) . . . . ?
B12 C2 B3 B8 -2.70(10) . . . . ?
C27 C2 B3 B4 147.35(8) . . . . ?
B5 C2 B3 B4 39.26(7) . . . . ?
B1 C2 B3 B4 2.56(10) . . . . ?
B9 C2 B3 B4 -102.47(8) . . . . ?
B12 C2 B3 B4 -65.92(9) . . . . ?
C27 C2 B3 B5 108.09(9) . . . . ?
B1 C2 B3 B5 -36.69(8) . . . . ?
B9 C2 B3 B5 -141.73(8) . . . . ?
B12 C2 B3 B5 -105.17(8) . . . . ?
C27 C2 B3 B9 -110.18(9) . . . . ?
B5 C2 B3 B9 141.73(8) . . . . ?
B1 C2 B3 B9 105.03(8) . . . . ?
B12 C2 B3 B9 36.56(8) . . . . ?
B5 B4 B3 C2 -38.74(7) . . . . ?
B7 B4 B3 C2 61.34(9) . . . . ?
B6 B4 B3 C2 -1.42(10) . . . . ?
B8 B4 B3 C2 99.38(8) . . . . ?
B5 B4 B3 B8 -138.12(8) . . . . ?
B7 B4 B3 B8 -38.04(7) . . . . ?
B6 B4 B3 B8 -100.80(8) . . . . ?
B7 B4 B3 B5 100.08(8) . . . . ?
B6 B4 B3 B5 37.33(7) . . . . ?
B8 B4 B3 B5 138.12(8) . . . . ?
B5 B4 B3 B9 -100.18(8) . . . . ?
B7 B4 B3 B9 -0.10(9) . . . . ?
B6 B4 B3 B9 -62.85(9) . . . . ?
B8 B4 B3 B9 37.95(7) . . . . ?
B4 B5 B3 C2 134.92(8) . . . . ?
B6 B5 B3 C2 96.96(8) . . . . ?
B1 B5 B3 C2 33.67(7) . . . . ?
C2 B5 B3 B8 -97.04(8) . . . . ?
B4 B5 B3 B8 37.88(7) . . . . ?
B6 B5 B3 B8 -0.08(10) . . . . ?
B1 B5 B3 B8 -63.37(9) . . . . ?
C2 B5 B3 B4 -134.92(8) . . . . ?
B6 B5 B3 B4 -37.96(7) . . . . ?
B1 B5 B3 B4 -101.25(8) . . . . ?
C2 B5 B3 B9 -33.73(7) . . . . ?
B4 B5 B3 B9 101.19(8) . . . . ?
B6 B5 B3 B9 63.23(9) . . . . ?
B1 B5 B3 B9 -0.06(10) . . . . ?
N13 B7 B8 B3 -148.64(8) . . . . ?
B4 B7 B8 B3 -37.94(7) . . . . ?
B6 B7 B8 B3 -0.65(10) . . . . ?
B10 B7 B8 B3 101.14(8) . . . . ?
B11 B7 B8 B3 64.34(10) . . . . ?
N13 B7 B8 B9 148.30(8) . . . . ?
B4 B7 B8 B9 -101.00(8) . . . . ?
B6 B7 B8 B9 -63.71(10) . . . . ?
B10 B7 B8 B9 38.08(7) . . . . ?
B11 B7 B8 B9 1.28(10) . . . . ?
N13 B7 B8 B10 110.21(10) . . . . ?
B4 B7 B8 B10 -139.09(8) . . . . ?
B6 B7 B8 B10 -101.80(8) . . . . ?
B11 B7 B8 B10 -36.80(7) . . . . ?
N13 B7 B8 B4 -110.70(10) . . . . ?
B6 B7 B8 B4 37.29(7) . . . . ?
B10 B7 B8 B4 139.09(8) . . . . ?
B11 B7 B8 B4 102.29(8) . . . . ?
C2 B3 B8 B7 -61.02(9) . . . . ?
B4 B3 B8 B7 37.83(7) . . . . ?
B5 B3 B8 B7 0.44(10) . . . . ?
B9 B3 B8 B7 -99.69(8) . . . . ?
C2 B3 B8 B9 38.68(7) . . . . ?
B4 B3 B8 B9 137.53(8) . . . . ?
B5 B3 B8 B9 100.14(8) . . . . ?
C2 B3 B8 B10 1.55(9) . . . . ?
B4 B3 B8 B10 100.39(8) . . . . ?
B5 B3 B8 B10 63.00(9) . . . . ?
B9 B3 B8 B10 -37.13(7) . . . . ?
C2 B3 B8 B4 -98.85(8) . . . . ?
B5 B3 B8 B4 -37.39(7) . . . . ?
B9 B3 B8 B4 -137.53(8) . . . . ?
B5 B4 B8 B7 -99.41(8) . . . . ?
B3 B4 B8 B7 -136.89(8) . . . . ?
B6 B4 B8 B7 -36.27(7) . . . . ?
B5 B4 B8 B3 37.48(7) . . . . ?
B7 B4 B8 B3 136.89(8) . . . . ?
B6 B4 B8 B3 100.62(8) . . . . ?
B5 B4 B8 B9 -0.44(10) . . . . ?
B7 B4 B8 B9 98.97(9) . . . . ?
B3 B4 B8 B9 -37.92(7) . . . . ?
B6 B4 B8 B9 62.70(9) . . . . ?
B5 B4 B8 B10 -63.11(9) . . . . ?
B7 B4 B8 B10 36.30(7) . . . . ?
B3 B4 B8 B10 -100.59(8) . . . . ?
B6 B4 B8 B10 0.03(10) . . . . ?
C27 C2 B12 B10 151.16(8) . . . . ?
B5 C2 B12 B10 -65.91(9) . . . . ?
B1 C2 B12 B10 -102.83(8) . . . . ?
B9 C2 B12 B10 39.27(7) . . . . ?
B3 C2 B12 B10 2.70(10) . . . . ?
C27 C2 B12 B11 -145.35(8) . . . . ?
B5 C2 B12 B11 -2.42(10) . . . . ?
B1 C2 B12 B11 -39.34(7) . . . . ?
B9 C2 B12 B11 102.76(8) . . . . ?
B3 C2 B12 B11 66.19(10) . . . . ?
C27 C2 B12 B1 -106.01(9) . . . . ?
B5 C2 B12 B1 36.91(7) . . . . ?
B9 C2 B12 B1 142.10(8) . . . . ?
B3 C2 B12 B1 105.53(8) . . . . ?
C27 C2 B12 B9 111.89(9) . . . . ?
B5 C2 B12 B9 -105.18(8) . . . . ?
B1 C2 B12 B9 -142.10(8) . . . . ?
B3 C2 B12 B9 -36.57(7) . . . . ?
B1 B11 B12 C2 38.72(7) . . . . ?
B7 B11 B12 C2 -61.01(9) . . . . ?
B6 B11 B12 C2 1.39(10) . . . . ?
B10 B11 B12 C2 -99.03(8) . . . . ?
B1 B11 B12 B10 137.76(8) . . . . ?
B7 B11 B12 B10 38.03(7) . . . . ?
B6 B11 B12 B10 100.42(8) . . . . ?
B7 B11 B12 B1 -99.73(8) . . . . ?
B6 B11 B12 B1 -37.34(7) . . . . ?
B10 B11 B12 B1 -137.76(8) . . . . ?
B1 B11 B12 B9 100.34(8) . . . . ?
B7 B11 B12 B9 0.60(10) . . . . ?
B6 B11 B12 B9 63.00(10) . . . . ?
B10 B11 B12 B9 -37.42(8) . . . . ?
B6 B1 B12 C2 -97.16(8) . . . . ?
B11 B1 B12 C2 -135.20(8) . . . . ?
B5 B1 B12 C2 -33.83(7) . . . . ?
C2 B1 B12 B10 96.86(9) . . . . ?
B6 B1 B12 B10 -0.30(11) . . . . ?
B11 B1 B12 B10 -38.33(8) . . . . ?
B5 B1 B12 B10 63.03(10) . . . . ?
C2 B1 B12 B11 135.20(8) . . . . ?
B6 B1 B12 B11 38.04(7) . . . . ?
B5 B1 B12 B11 101.37(8) . . . . ?
C2 B1 B12 B9 33.47(7) . . . . ?
B6 B1 B12 B9 -63.69(9) . . . . ?
B11 B1 B12 B9 -101.73(8) . . . . ?
B5 B1 B12 B9 -0.36(10) . . . . ?
C2 B12 B10 B9 -38.70(7) . . . . ?
B11 B12 B10 B9 -138.28(8) . . . . ?
B1 B12 B10 B9 -100.35(9) . . . . ?
C2 B12 B10 B7 61.28(10) . . . . ?
B11 B12 B10 B7 -38.30(7) . . . . ?
B1 B12 B10 B7 -0.36(11) . . . . ?
B9 B12 B10 B7 99.98(9) . . . . ?
C2 B12 B10 B8 -1.56(10) . . . . ?
B11 B12 B10 B8 -101.14(8) . . . . ?
B1 B12 B10 B8 -63.20(10) . . . . ?
B9 B12 B10 B8 37.14(7) . . . . ?
C2 B12 B10 B11 99.58(8) . . . . ?
B1 B12 B10 B11 37.94(7) . . . . ?
B9 B12 B10 B11 138.28(8) . . . . ?
N13 B7 B10 B12 147.55(8) . . . . ?
B4 B7 B10 B12 -64.16(10) . . . . ?
B6 B7 B10 B12 0.89(11) . . . . ?
B8 B7 B10 B12 -101.65(9) . . . . ?
B11 B7 B10 B12 38.21(8) . . . . ?
N13 B7 B10 B9 -149.07(8) . . . . ?
B4 B7 B10 B9 -0.78(10) . . . . ?
B6 B7 B10 B9 64.27(10) . . . . ?
B8 B7 B10 B9 -38.27(7) . . . . ?
B11 B7 B10 B9 101.59(8) . . . . ?
N13 B7 B10 B8 -110.80(9) . . . . ?
B4 B7 B10 B8 37.49(7) . . . . ?
B6 B7 B10 B8 102.54(8) . . . . ?
B11 B7 B10 B8 139.86(8) . . . . ?
N13 B7 B10 B11 109.34(9) . . . . ?
B4 B7 B10 B11 -102.38(8) . . . . ?
B6 B7 B10 B11 -37.32(7) . . . . ?
B8 B7 B10 B11 -139.86(8) . . . . ?
B7 B8 B10 B12 99.12(8) . . . . ?
B3 B8 B10 B12 0.01(10) . . . . ?
B9 B8 B10 B12 -37.46(7) . . . . ?
B4 B8 B10 B12 62.88(9) . . . . ?
B7 B8 B10 B9 136.58(8) . . . . ?
B3 B8 B10 B9 37.47(7) . . . . ?
B4 B8 B10 B9 100.34(8) . . . . ?
B3 B8 B10 B7 -99.11(8) . . . . ?
B9 B8 B10 B7 -136.58(8) . . . . ?
B4 B8 B10 B7 -36.24(7) . . . . ?
B7 B8 B10 B11 35.97(7) . . . . ?
B3 B8 B10 B11 -63.15(9) . . . . ?
B9 B8 B10 B11 -100.62(8) . . . . ?
B4 B8 B10 B11 -0.27(10) . . . . ?
B1 B11 B10 B12 -37.60(7) . . . . ?
B7 B11 B10 B12 -136.63(8) . . . . ?
B6 B11 B10 B12 -100.32(8) . . . . ?
B12 B11 B10 B9 37.51(8) . . . . ?
B1 B11 B10 B9 -0.09(10) . . . . ?
B7 B11 B10 B9 -99.12(9) . . . . ?
B6 B11 B10 B9 -62.81(10) . . . . ?
B12 B11 B10 B7 136.63(8) . . . . ?
B1 B11 B10 B7 99.03(8) . . . . ?
B6 B11 B10 B7 36.31(7) . . . . ?
B12 B11 B10 B8 100.72(8) . . . . ?
B1 B11 B10 B8 63.12(9) . . . . ?
B7 B11 B10 B8 -35.91(7) . . . . ?
B6 B11 B10 B8 0.40(10) . . . . ?
C27 C2 B9 B10 -145.30(9) . . . . ?
B5 C2 B9 B10 66.00(10) . . . . ?
B1 C2 B9 B10 -2.98(11) . . . . ?
B3 C2 B9 B10 102.68(8) . . . . ?
B12 C2 B9 B10 -39.23(7) . . . . ?
C27 C2 B9 B8 151.32(9) . . . . ?
B5 C2 B9 B8 2.61(11) . . . . ?
B1 C2 B9 B8 -66.36(10) . . . . ?
B3 C2 B9 B8 39.30(7) . . . . ?
B12 C2 B9 B8 -102.62(8) . . . . ?
C27 C2 B9 B12 -106.06(10) . . . . ?
B5 C2 B9 B12 105.23(8) . . . . ?
B1 C2 B9 B12 36.25(8) . . . . ?
B3 C2 B9 B12 141.92(8) . . . . ?
C27 C2 B9 B3 112.02(10) . . . . ?
B5 C2 B9 B3 -36.69(7) . . . . ?
B1 C2 B9 B3 -105.66(8) . . . . ?
B12 C2 B9 B3 -141.92(8) . . . . ?
B12 B10 B9 C2 38.93(7) . . . . ?
B7 B10 B9 C2 -61.19(10) . . . . ?
B8 B10 B9 C2 -99.44(8) . . . . ?
B11 B10 B9 C2 1.77(10) . . . . ?
B12 B10 B9 B8 138.36(8) . . . . ?
B7 B10 B9 B8 38.25(7) . . . . ?
B11 B10 B9 B8 101.21(8) . . . . ?
B7 B10 B9 B12 -100.11(8) . . . . ?
B8 B10 B9 B12 -138.36(8) . . . . ?
B11 B10 B9 B12 -37.15(7) . . . . ?
B12 B10 B9 B3 100.82(8) . . . . ?
B7 B10 B9 B3 0.71(10) . . . . ?
B8 B10 B9 B3 -37.54(7) . . . . ?
B11 B10 B9 B3 63.67(10) . . . . ?
B7 B8 B9 C2 61.11(10) . . . . ?
B3 B8 B9 C2 -38.88(7) . . . . ?
B10 B8 B9 C2 99.22(8) . . . . ?
B4 B8 B9 C2 -1.23(10) . . . . ?
B7 B8 B9 B10 -38.11(7) . . . . ?
B3 B8 B9 B10 -138.10(8) . . . . ?
B4 B8 B9 B10 -100.46(8) . . . . ?
B7 B8 B9 B12 -0.88(10) . . . . ?
B3 B8 B9 B12 -100.87(8) . . . . ?
B10 B8 B9 B12 37.23(7) . . . . ?
B4 B8 B9 B12 -63.22(10) . . . . ?
B7 B8 B9 B3 99.99(8) . . . . ?
B10 B8 B9 B3 138.10(8) . . . . ?
B4 B8 B9 B3 37.65(7) . . . . ?
B10 B12 B9 C2 -135.07(8) . . . . ?
B11 B12 B9 C2 -97.16(8) . . . . ?
B1 B12 B9 C2 -33.52(7) . . . . ?
C2 B12 B9 B10 135.07(8) . . . . ?
B11 B12 B9 B10 37.91(7) . . . . ?
B1 B12 B9 B10 101.55(8) . . . . ?
C2 B12 B9 B8 97.33(8) . . . . ?
B10 B12 B9 B8 -37.73(7) . . . . ?
B11 B12 B9 B8 0.17(11) . . . . ?
B1 B12 B9 B8 63.82(10) . . . . ?
C2 B12 B9 B3 33.84(7) . . . . ?
B10 B12 B9 B3 -101.22(8) . . . . ?
B11 B12 B9 B3 -63.32(10) . . . . ?
B1 B12 B9 B3 0.33(10) . . . . ?
B8 B3 B9 C2 135.12(8) . . . . ?
B4 B3 B9 C2 96.78(8) . . . . ?
B5 B3 B9 C2 33.70(7) . . . . ?
C2 B3 B9 B10 -97.16(8) . . . . ?
B8 B3 B9 B10 37.96(7) . . . . ?
B4 B3 B9 B10 -0.39(10) . . . . ?
B5 B3 B9 B10 -63.46(9) . . . . ?
C2 B3 B9 B8 -135.13(8) . . . . ?
B4 B3 B9 B8 -38.35(7) . . . . ?
B5 B3 B9 B8 -101.42(8) . . . . ?
C2 B3 B9 B12 -33.87(7) . . . . ?
B8 B3 B9 B12 101.26(8) . . . . ?
B4 B3 B9 B12 62.91(9) . . . . ?
B5 B3 B9 B12 -0.16(10) . . . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.039

