# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2284986'
loop_
_audit_author_name
_audit_author_address
B-b
;Fuzhou University
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.029(C86 H120 B20 O8)'
_chemical_formula_sum            'C H B Cl O'
_chemical_formula_weight         75.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.4113(3)
_cell_length_b                   16.80310(10)
_cell_length_c                   17.1648(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.8970(10)
_cell_angle_gamma                90
_cell_volume                     9914.43(16)
_cell_formula_units_Z            138
_cell_measurement_reflns_used    28564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1870
_cell_measurement_theta_min      2.5400
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    9.292
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5106
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.974
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8854
_reflns_number_total             10095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10095
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+10.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C43
 1.54 with sigma of 0.02
 C42A-C41A = C43A-C42A = C44A-C43A
 1.5 with sigma of 0.01
 C42-C41 = C43-C42 = C44-C43
 1.5 with sigma of 0.01
 O3-C41 \\sim O3-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 O3-C42 \\sim O3-C42A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C41A \\sim C42A \\sim C43A \\sim C44A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C41A, C42A, C43A, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=
 Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C41A(H41C,
 H41D), C42A(H42C,H42D), C43A(H43C,H43D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C15(H15), C26(H26), C29(H29),
 C36(H36), C37(H37), C39(H39), C40(H40)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C44(H44A,H44B,
 H44C), C44A(H44D,H44E,H44F)
6.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5A), B6(H6), B7(H7A), B8(H8A), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.74516(3) 0.28599(8) 0.34021(9) 0.0411(3) Uani 1 1 d . . . . .
O2 O 0.61777(4) 0.48997(7) 0.44593(9) 0.0431(3) Uani 1 1 d . . . . .
O3 O 0.71394(3) 0.40235(9) 0.57439(8) 0.0458(3) Uani 1 1 d D . . . .
O1 O 0.47991(4) 0.43244(8) 0.39736(9) 0.0489(4) Uani 1 1 d . . . . .
C26 C 0.65513(5) 0.29685(10) 0.40526(11) 0.0334(3) Uani 1 1 d . . . . .
H26 H 0.629508 0.279766 0.387815 0.040 Uiso 1 1 calc R U . . .
C35 C 0.66770(4) 0.23334(10) 0.28223(11) 0.0331(3) Uani 1 1 d . . . . .
C27 C 0.68102(5) 0.27982(10) 0.35732(11) 0.0330(3) Uani 1 1 d . . . . .
C25 C 0.66565(5) 0.33770(10) 0.47713(11) 0.0334(4) Uani 1 1 d . . . . .
C38 C 0.64149(4) 0.13976(10) 0.14232(11) 0.0322(3) Uani 1 1 d . . . . .
C3 C 0.44117(4) 0.16395(10) 0.48543(10) 0.0328(3) Uani 1 1 d . . . . .
C28 C 0.71966(5) 0.30578(10) 0.38554(11) 0.0347(4) Uani 1 1 d . . . . .
C9 C 0.49635(4) 0.28022(10) 0.46864(10) 0.0324(3) Uani 1 1 d . . . . .
C36 C 0.67780(5) 0.25219(10) 0.21050(11) 0.0354(4) Uani 1 1 d . . . . .
H36 H 0.693365 0.296384 0.208618 0.043 Uiso 1 1 calc R U . . .
C14 C 0.59625(5) 0.37035(10) 0.48796(10) 0.0331(3) Uani 1 1 d . . . . .
C2 C 0.41378(5) 0.10011(10) 0.49914(11) 0.0340(4) Uani 1 1 d . . . . .
C30 C 0.70457(5) 0.36295(10) 0.50277(11) 0.0357(4) Uani 1 1 d . . . . .
C37 C 0.66509(5) 0.20639(10) 0.14232(11) 0.0351(4) Uani 1 1 d . . . . .
H37 H 0.672391 0.220205 0.095551 0.042 Uiso 1 1 calc R U . . .
C1 C 0.36970(5) 0.08682(10) 0.42998(11) 0.0331(3) Uani 1 1 d . . . . .
C29 C 0.73121(5) 0.34743(10) 0.45734(12) 0.0366(4) Uani 1 1 d . . . . .
H29 H 0.756775 0.364846 0.474835 0.044 Uiso 1 1 calc R U . . .
C15 C 0.56591(5) 0.32000(10) 0.49272(10) 0.0322(3) Uani 1 1 d . . . . .
H15 H 0.571892 0.270889 0.517599 0.039 Uiso 1 1 calc R U . . .
C13 C 0.58673(5) 0.44281(11) 0.44905(11) 0.0360(4) Uani 1 1 d . . . . .
C40 C 0.64395(5) 0.16693(11) 0.28136(11) 0.0382(4) Uani 1 1 d . . . . .
H40 H 0.636573 0.153118 0.328043 0.046 Uiso 1 1 calc R U . . .
C10 C 0.52670(5) 0.33928(10) 0.46198(10) 0.0330(3) Uani 1 1 d . . . . .
C24 C 0.63774(5) 0.35163(12) 0.53027(11) 0.0378(4) Uani 1 1 d . . . . .
H24A H 0.637706 0.304492 0.562880 0.045 Uiso 1 1 calc R U . . .
H24B H 0.647677 0.395238 0.566408 0.045 Uiso 1 1 calc R U . . .
C5 C 0.46110(5) 0.30129(11) 0.48596(12) 0.0386(4) Uani 1 1 d . . . . .
H5 H 0.455543 0.354722 0.491899 0.046 Uiso 1 1 calc R U . . .
C7 C 0.50307(5) 0.19935(11) 0.45915(12) 0.0379(4) Uani 1 1 d . . . . .
H7 H 0.526247 0.183462 0.447396 0.045 Uiso 1 1 calc R U . . .
C4 C 0.43424(5) 0.24392(11) 0.49445(11) 0.0371(4) Uani 1 1 d . . . . .
H4 H 0.411092 0.259583 0.506459 0.045 Uiso 1 1 calc R U . . .
C39 C 0.63102(5) 0.12096(11) 0.21327(11) 0.0385(4) Uani 1 1 d . . . . .
H39 H 0.615194 0.077131 0.214939 0.046 Uiso 1 1 calc R U . . .
C12 C 0.54823(5) 0.46511(11) 0.41774(12) 0.0394(4) Uani 1 1 d . . . . .
H12 H 0.542454 0.513909 0.392075 0.047 Uiso 1 1 calc R U . . .
C11 C 0.51831(5) 0.41362(11) 0.42515(11) 0.0380(4) Uani 1 1 d . . . . .
C8 C 0.47604(5) 0.14229(11) 0.46685(12) 0.0388(4) Uani 1 1 d . . . . .
H8 H 0.481155 0.088881 0.459565 0.047 Uiso 1 1 calc R U . . .
C32 C 0.80710(5) 0.27926(11) 0.31042(14) 0.0453(5) Uani 1 1 d . . . . .
H32A H 0.834441 0.292160 0.330027 0.054 Uiso 1 1 calc R U . . .
H32B H 0.804840 0.221751 0.307496 0.054 Uiso 1 1 calc R U . . .
C31 C 0.78526(5) 0.30954(11) 0.36949(13) 0.0411(4) Uani 1 1 d . . . . .
H31A H 0.795924 0.286820 0.422135 0.049 Uiso 1 1 calc R U . . .
H31B H 0.787253 0.367035 0.373673 0.049 Uiso 1 1 calc R U . . .
C20 C 0.61107(6) 0.57058(11) 0.42067(15) 0.0482(5) Uani 1 1 d . . . . .
H20A H 0.595840 0.597599 0.452658 0.058 Uiso 1 1 calc R U . . .
H20B H 0.597022 0.572883 0.364758 0.058 Uiso 1 1 calc R U . . .
C41 C 0.75352(15) 0.4278(4) 0.6055(3) 0.0437(13) Uani 0.775(4) 1 d D U P A 1
H41A H 0.761773 0.461581 0.566822 0.052 Uiso 0.775(4) 1 calc R U P A 1
H41B H 0.770719 0.382136 0.616496 0.052 Uiso 0.775(4) 1 calc R U P A 1
C21 C 0.65052(6) 0.60954(12) 0.43190(13) 0.0472(5) Uani 1 1 d . . . . .
H21A H 0.664839 0.582652 0.398029 0.057 Uiso 1 1 calc R U . . .
H21B H 0.646858 0.664397 0.414097 0.057 Uiso 1 1 calc R U . . .
C16 C 0.46960(6) 0.50813(13) 0.35925(15) 0.0525(5) Uani 1 1 d . . . . .
H16A H 0.478367 0.511364 0.309975 0.063 Uiso 1 1 calc R U . . .
H16B H 0.481606 0.550938 0.394505 0.063 Uiso 1 1 calc R U . . .
C17 C 0.42562(6) 0.51473(13) 0.34133(14) 0.0502(5) Uani 1 1 d . . . . .
H17A H 0.417598 0.511315 0.391427 0.060 Uiso 1 1 calc R U . . .
H17B H 0.417975 0.566682 0.318245 0.060 Uiso 1 1 calc R U . . .
C44 C 0.7408(4) 0.4787(7) 0.8187(3) 0.0548(19) Uani 0.775(4) 1 d D U P A 1
H44A H 0.725775 0.526179 0.803436 0.082 Uiso 0.775(4) 1 calc R U P A 1
H44B H 0.767209 0.492807 0.843683 0.082 Uiso 0.775(4) 1 calc R U P A 1
H44C H 0.730010 0.448713 0.855719 0.082 Uiso 0.775(4) 1 calc R U P A 1
C22 C 0.67447(7) 0.60823(13) 0.51702(13) 0.0536(5) Uani 1 1 d . . . . .
H22A H 0.678340 0.553459 0.535021 0.064 Uiso 1 1 calc R U . . .
H22B H 0.660324 0.635277 0.551119 0.064 Uiso 1 1 calc R U . . .
C23 C 0.71416(7) 0.64814(15) 0.52623(14) 0.0582(6) Uani 1 1 d . . . . .
H23A H 0.728997 0.619439 0.495428 0.087 Uiso 1 1 calc R U . . .
H23B H 0.727843 0.648008 0.581769 0.087 Uiso 1 1 calc R U . . .
H23C H 0.710536 0.702010 0.507274 0.087 Uiso 1 1 calc R U . . .
C19 C 0.36017(7) 0.46526(15) 0.26659(16) 0.0620(6) Uani 1 1 d . . . . .
H19A H 0.347261 0.426030 0.228820 0.093 Uiso 1 1 calc R U . . .
H19B H 0.354148 0.517434 0.244269 0.093 Uiso 1 1 calc R U . . .
H19C H 0.351505 0.460714 0.315280 0.093 Uiso 1 1 calc R U . . .
B1 B 0.40711(5) 0.01904(11) 0.43501(13) 0.0362(4) Uani 1 1 d . . . . .
H1 H 0.422547 0.011900 0.386959 0.043 Uiso 1 1 calc R U . . .
C18 C 0.40435(7) 0.45183(14) 0.28486(15) 0.0585(6) Uani 1 1 d . . . . .
H18A H 0.410508 0.399705 0.308833 0.070 Uiso 1 1 calc R U . . .
H18B H 0.412876 0.453318 0.235240 0.070 Uiso 1 1 calc R U . . .
B2 B 0.35791(6) -0.01223(12) 0.42327(14) 0.0383(4) Uani 1 1 d . . . . .
H2 H 0.341359 -0.040839 0.367910 0.046 Uiso 1 1 calc R U . . .
C33 C 0.79324(6) 0.31232(15) 0.22915(14) 0.0552(5) Uani 1 1 d . . . . .
H33A H 0.798060 0.369199 0.230947 0.066 Uiso 1 1 calc R U . . .
H33B H 0.765364 0.304266 0.211528 0.066 Uiso 1 1 calc R U . . .
B5 B 0.33566(6) 0.05506(13) 0.47912(13) 0.0395(4) Uani 1 1 d . . . . .
H5A H 0.304597 0.070347 0.460004 0.047 Uiso 1 1 calc R U . . .
B8 B 0.37120(5) 0.12643(13) 0.52411(12) 0.0362(4) Uani 1 1 d . . . . .
H8A H 0.363437 0.188556 0.533186 0.043 Uiso 1 1 calc R U . . .
B6 B 0.35993(6) 0.04663(14) 0.58235(14) 0.0436(5) Uani 1 1 d . . . . .
H6 H 0.344530 0.055904 0.630165 0.052 Uiso 1 1 calc R U . . .
B3 B 0.39627(6) -0.06215(13) 0.49191(15) 0.0431(5) Uani 1 1 d . . . . .
H3 H 0.404499 -0.123532 0.481007 0.052 Uiso 1 1 calc R U . . .
B4 B 0.35202(6) -0.03979(14) 0.51992(15) 0.0441(5) Uani 1 1 d . . . . .
H4A H 0.331577 -0.086765 0.527587 0.053 Uiso 1 1 calc R U . . .
B7 B 0.40916(6) 0.07691(14) 0.59357(13) 0.0413(5) Uani 1 1 d . . . . .
H7A H 0.425738 0.106225 0.648479 0.050 Uiso 1 1 calc R U . . .
B9 B 0.43139(6) 0.00990(13) 0.53804(14) 0.0406(4) Uani 1 1 d . . . . .
H9 H 0.462561 -0.004483 0.556925 0.049 Uiso 1 1 calc R U . . .
C42 C 0.75484(7) 0.47350(15) 0.68196(16) 0.0420(6) Uani 0.775(4) 1 d D U P A 1
H42A H 0.781542 0.489227 0.705032 0.050 Uiso 0.775(4) 1 calc R U P A 1
H42B H 0.739642 0.521752 0.668409 0.050 Uiso 0.775(4) 1 calc R U P A 1
C34 C 0.81281(8) 0.27472(17) 0.16846(17) 0.0666(6) Uani 1 1 d . . . . .
H34A H 0.804374 0.301343 0.117774 0.100 Uiso 1 1 calc R U . . .
H34B H 0.805899 0.219442 0.162163 0.100 Uiso 1 1 calc R U . . .
H34C H 0.840530 0.279622 0.187133 0.100 Uiso 1 1 calc R U . . .
B10 B 0.39762(7) -0.02603(14) 0.59062(15) 0.0462(5) Uani 1 1 d . . . . .
H10 H 0.406723 -0.064133 0.643948 0.055 Uiso 1 1 calc R U . . .
C43 C 0.73993(7) 0.42896(15) 0.74495(16) 0.0461(7) Uani 0.775(4) 1 d D U P A 1
H43A H 0.713425 0.411885 0.722025 0.055 Uiso 0.775(4) 1 calc R U P A 1
H43B H 0.755679 0.381718 0.760554 0.055 Uiso 0.775(4) 1 calc R U P A 1
C41A C 0.7551(4) 0.4127(15) 0.6116(7) 0.037(3) Uani 0.225(4) 1 d D U P A 2
H41C H 0.764895 0.458654 0.588384 0.044 Uiso 0.225(4) 1 calc R U P A 2
H41D H 0.769386 0.366260 0.601253 0.044 Uiso 0.225(4) 1 calc R U P A 2
C44A C 0.7374(14) 0.487(2) 0.8123(9) 0.050(5) Uani 0.225(4) 1 d D U P A 2
H44D H 0.717671 0.521262 0.823375 0.075 Uiso 0.225(4) 1 calc R U P A 2
H44E H 0.762597 0.507699 0.837248 0.075 Uiso 0.225(4) 1 calc R U P A 2
H44F H 0.734637 0.434673 0.833166 0.075 Uiso 0.225(4) 1 calc R U P A 2
C42A C 0.7612(2) 0.4243(5) 0.7008(5) 0.0416(18) Uani 0.225(4) 1 d D U P A 2
H42C H 0.758819 0.373263 0.725502 0.050 Uiso 0.225(4) 1 calc R U P A 2
H42D H 0.787447 0.443636 0.722445 0.050 Uiso 0.225(4) 1 calc R U P A 2
C43A C 0.7329(2) 0.4817(5) 0.7230(5) 0.045(2) Uani 0.225(4) 1 d D U P A 2
H43C H 0.706633 0.465081 0.697631 0.054 Uiso 0.225(4) 1 calc R U P A 2
H43D H 0.736916 0.534109 0.702615 0.054 Uiso 0.225(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C28 1.367(2) . ?
O4 C31 1.443(2) . ?
O2 C13 1.3666(19) . ?
O2 C20 1.424(2) . ?
O3 C30 1.365(2) . ?
O3 C41 1.440(5) . ?
O3 C41A 1.454(14) . ?
O1 C11 1.366(2) . ?
O1 C16 1.437(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(2) . ?
C26 C25 1.383(3) . ?
C35 C27 1.484(2) . ?
C35 C36 1.398(2) . ?
C35 C40 1.395(2) . ?
C27 C28 1.407(2) . ?
C25 C30 1.408(2) . ?
C25 C24 1.516(2) . ?
C38 C37 1.397(2) . ?
C38 C1 1.501(2) 2_655 ?
C38 C39 1.392(2) . ?
C3 C2 1.502(2) . ?
C3 C4 1.381(2) . ?
C3 C8 1.396(2) . ?
C28 C29 1.391(3) . ?
C9 C10 1.487(2) . ?
C9 C5 1.397(2) . ?
C9 C7 1.396(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(3) . ?
C14 C15 1.385(2) . ?
C14 C13 1.391(3) . ?
C14 C24 1.507(2) . ?
C2 C1 1.734(2) . ?
C2 B1 1.732(3) . ?
C2 B8 1.722(2) . ?
C2 B7 1.713(3) . ?
C2 B9 1.712(3) . ?
C30 C29 1.385(3) . ?
C37 H37 0.9300 . ?
C1 B1 1.733(3) . ?
C1 B2 1.713(3) . ?
C1 B5 1.714(2) . ?
C1 B8 1.736(3) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C15 C10 1.400(2) . ?
C13 C12 1.391(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(3) . ?
C10 C11 1.399(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.386(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(2) . ?
C4 H4 0.9300 . ?
C39 H39 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.397(2) . ?
C8 H8 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.504(3) . ?
C32 C33 1.472(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.512(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.511(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.503(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.508(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C43 1.510(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.531(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C18 1.536(3) . ?
B1 H1 1.1000 . ?
B1 B2 1.784(3) . ?
B1 B3 1.773(3) . ?
B1 B9 1.778(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
B2 H2 1.1000 . ?
B2 B5 1.784(3) . ?
B2 B3 1.780(3) . ?
B2 B4 1.782(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.520(3) . ?
B5 H5A 1.1000 . ?
B5 B8 1.775(3) . ?
B5 B6 1.780(3) . ?
B5 B4 1.781(3) . ?
B8 H8A 1.1000 . ?
B8 B6 1.774(3) . ?
B8 B7 1.775(3) . ?
B6 H6 1.1000 . ?
B6 B4 1.786(3) . ?
B6 B7 1.782(3) . ?
B6 B10 1.789(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.786(3) . ?
B3 B9 1.779(3) . ?
B3 B10 1.790(4) . ?
B4 H4A 1.1000 . ?
B4 B10 1.787(3) . ?
B7 H7A 1.1000 . ?
B7 B9 1.777(3) . ?
B7 B10 1.775(3) . ?
B9 H9 1.1000 . ?
B9 B10 1.768(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.511(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
B10 H10 1.1000 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.507(8) . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C44A C43A 1.505(9) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.503(7) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?

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
C28 O4 C31 117.66(14) . . ?
C13 O2 C20 119.12(14) . . ?
C30 O3 C41 118.9(2) . . ?
C30 O3 C41A 117.0(6) . . ?
C11 O1 C16 119.14(14) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123.48(15) . . ?
C36 C35 C27 123.41(15) . . ?
C40 C35 C27 119.68(15) . . ?
C40 C35 C36 116.91(16) . . ?
C26 C27 C35 120.11(14) . . ?
C26 C27 C28 117.01(16) . . ?
C28 C27 C35 122.83(15) . . ?
C26 C25 C30 117.54(15) . . ?
C26 C25 C24 122.60(14) . . ?
C30 C25 C24 119.77(16) . . ?
C37 C38 C1 120.95(15) . 2_655 ?
C39 C38 C37 117.84(16) . . ?
C39 C38 C1 121.06(15) . 2_655 ?
C4 C3 C2 122.58(15) . . ?
C4 C3 C8 118.03(15) . . ?
C8 C3 C2 119.31(15) . . ?
O4 C28 C27 116.70(16) . . ?
O4 C28 C29 122.22(15) . . ?
C29 C28 C27 121.05(16) . . ?
C5 C9 C10 123.13(16) . . ?
C7 C9 C10 119.61(15) . . ?
C7 C9 C5 117.24(15) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.28(15) . . ?
C37 C36 H36 119.4 . . ?
C15 C14 C13 117.44(15) . . ?
C15 C14 C24 121.61(16) . . ?
C13 C14 C24 120.67(15) . . ?
C3 C2 C1 119.59(14) . . ?
C3 C2 B1 117.19(14) . . ?
C3 C2 B8 119.51(14) . . ?
C3 C2 B7 121.53(15) . . ?
C3 C2 B9 120.33(14) . . ?
B1 C2 C1 60.03(10) . . ?
B8 C2 C1 60.33(10) . . ?
B8 C2 B1 111.50(13) . . ?
B7 C2 C1 110.10(12) . . ?
B7 C2 B1 113.15(14) . . ?
B7 C2 B8 62.24(12) . . ?
B9 C2 C1 109.67(13) . . ?
B9 C2 B1 62.14(12) . . ?
B9 C2 B8 112.89(14) . . ?
B9 C2 B7 62.49(13) . . ?
O3 C30 C25 115.83(15) . . ?
O3 C30 C29 123.16(15) . . ?
C29 C30 C25 121.01(17) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.28(16) . . ?
C36 C37 H37 119.4 . . ?
C38 C1 C2 120.35(13) 2_655 . ?
C38 C1 B1 118.53(14) 2_655 . ?
C38 C1 B2 120.57(14) 2_655 . ?
C38 C1 B5 120.94(14) 2_655 . ?
C38 C1 B8 119.02(14) 2_655 . ?
C2 C1 B8 59.49(10) . . ?
B1 C1 C2 59.92(10) . . ?
B1 C1 B8 110.69(14) . . ?
B2 C1 C2 109.64(13) . . ?
B2 C1 B1 62.36(11) . . ?
B2 C1 B5 62.72(11) . . ?
B2 C1 B8 112.80(14) . . ?
B5 C1 C2 109.10(13) . . ?
B5 C1 B1 112.98(14) . . ?
B5 C1 B8 61.92(11) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.90(15) . . ?
C30 C29 H29 120.0 . . ?
C14 C15 H15 118.3 . . ?
C14 C15 C10 123.35(16) . . ?
C10 C15 H15 118.3 . . ?
O2 C13 C14 114.96(15) . . ?
O2 C13 C12 123.46(16) . . ?
C14 C13 C12 121.56(15) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 C35 122.13(16) . . ?
C39 C40 H40 118.9 . . ?
C15 C10 C9 119.09(15) . . ?
C11 C10 C9 123.48(15) . . ?
C11 C10 C15 117.42(15) . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C14 C24 C25 116.32(15) . . ?
C14 C24 H24A 108.2 . . ?
C14 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C9 C5 H5 119.4 . . ?
C4 C5 C9 121.13(16) . . ?
C4 C5 H5 119.4 . . ?
C9 C7 H7 119.3 . . ?
C8 C7 C9 121.48(16) . . ?
C8 C7 H7 119.3 . . ?
C3 C4 C5 121.33(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.56(16) . . ?
C40 C39 H39 119.7 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.48(17) . . ?
C11 C12 H12 120.3 . . ?
O1 C11 C10 116.74(15) . . ?
O1 C11 C12 122.55(16) . . ?
C12 C11 C10 120.72(16) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.78(16) . . ?
C7 C8 H8 119.6 . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C33 C32 C31 113.76(16) . . ?
O4 C31 C32 107.14(16) . . ?
O4 C31 H31A 110.3 . . ?
O4 C31 H31B 110.3 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
O2 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
O2 C20 C21 106.96(16) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
O3 C41 H41A 110.3 . . ?
O3 C41 H41B 110.3 . . ?
O3 C41 C42 107.3(3) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.94(18) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
O1 C16 H16A 110.3 . . ?
O1 C16 H16B 110.3 . . ?
O1 C16 C17 107.06(16) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.15(19) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.56(18) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C2 B1 C1 60.05(10) . . ?
C2 B1 H1 123.1 . . ?
C2 B1 B2 106.49(14) . . ?
C2 B1 B3 105.65(15) . . ?
C2 B1 B9 58.40(11) . . ?
C1 B1 H1 123.1 . . ?
C1 B1 B2 58.26(10) . . ?
C1 B1 B3 105.60(14) . . ?
C1 B1 B9 106.71(15) . . ?
B2 B1 H1 122.1 . . ?
B3 B1 H1 122.8 . . ?
B3 B1 B2 60.05(12) . . ?
B3 B1 B9 60.16(12) . . ?
B9 B1 H1 121.9 . . ?
B9 B1 B2 108.23(15) . . ?
C17 C18 C19 110.81(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C1 B2 B1 59.38(10) . . ?
C1 B2 H2 123.6 . . ?
C1 B2 B5 58.67(11) . . ?
C1 B2 B3 106.16(14) . . ?
C1 B2 B4 105.72(15) . . ?
B1 B2 H2 122.0 . . ?
B5 B2 B1 107.34(14) . . ?
B5 B2 H2 121.9 . . ?
B3 B2 B1 59.65(11) . . ?
B3 B2 H2 122.0 . . ?
B3 B2 B5 107.96(16) . . ?
B3 B2 B4 60.18(13) . . ?
B4 B2 B1 107.50(15) . . ?
B4 B2 H2 122.2 . . ?
B4 B2 B5 59.92(13) . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C32 C33 C34 112.91(19) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C1 B5 B2 58.61(10) . . ?
C1 B5 H5A 123.5 . . ?
C1 B5 B8 59.66(10) . . ?
C1 B5 B6 106.63(14) . . ?
C1 B5 B4 105.74(14) . . ?
B2 B5 H5A 121.8 . . ?
B8 B5 B2 107.67(13) . . ?
B8 B5 H5A 121.7 . . ?
B8 B5 B6 59.89(12) . . ?
B8 B5 B4 107.69(15) . . ?
B6 B5 B2 108.34(16) . . ?
B6 B5 H5A 121.7 . . ?
B6 B5 B4 60.23(13) . . ?
B4 B5 B2 60.00(13) . . ?
B4 B5 H5A 122.3 . . ?
C2 B8 C1 60.18(10) . . ?
C2 B8 B5 106.86(14) . . ?
C2 B8 H8A 122.9 . . ?
C2 B8 B6 105.97(15) . . ?
C2 B8 B7 58.63(11) . . ?
C1 B8 B5 58.42(11) . . ?
C1 B8 H8A 122.9 . . ?
C1 B8 B6 105.89(14) . . ?
C1 B8 B7 107.11(14) . . ?
B5 B8 H8A 121.8 . . ?
B6 B8 B5 60.18(12) . . ?
B6 B8 H8A 122.7 . . ?
B6 B8 B7 60.25(12) . . ?
B7 B8 B5 108.59(15) . . ?
B7 B8 H8A 121.6 . . ?
B5 B6 H6 121.6 . . ?
B5 B6 B4 59.92(13) . . ?
B5 B6 B7 108.11(14) . . ?
B5 B6 B10 107.82(16) . . ?
B8 B6 B5 59.94(12) . . ?
B8 B6 H6 122.2 . . ?
B8 B6 B4 107.48(15) . . ?
B8 B6 B7 59.89(11) . . ?
B8 B6 B10 107.21(14) . . ?
B4 B6 H6 121.9 . . ?
B4 B6 B10 59.96(13) . . ?
B7 B6 H6 121.8 . . ?
B7 B6 B4 107.78(16) . . ?
B7 B6 B10 59.62(12) . . ?
B10 B6 H6 122.1 . . ?
B1 B3 B2 60.30(11) . . ?
B1 B3 H3 121.8 . . ?
B1 B3 B4 107.86(15) . . ?
B1 B3 B9 60.05(12) . . ?
B1 B3 B10 107.49(15) . . ?
B2 B3 H3 121.4 . . ?
B2 B3 B4 59.97(12) . . ?
B2 B3 B10 108.03(16) . . ?
B4 B3 H3 121.9 . . ?
B4 B3 B10 59.96(13) . . ?
B9 B3 B2 108.34(14) . . ?
B9 B3 H3 121.9 . . ?
B9 B3 B4 107.56(16) . . ?
B9 B3 B10 59.41(12) . . ?
B10 B3 H3 122.1 . . ?
B2 B4 B6 108.10(15) . . ?
B2 B4 B3 59.84(12) . . ?
B2 B4 H4A 121.7 . . ?
B2 B4 B10 108.05(14) . . ?
B5 B4 B2 60.08(12) . . ?
B5 B4 B6 59.85(13) . . ?
B5 B4 B3 107.82(14) . . ?
B5 B4 H4A 121.9 . . ?
B5 B4 B10 107.87(15) . . ?
B6 B4 H4A 121.6 . . ?
B6 B4 B10 60.10(13) . . ?
B3 B4 B6 108.13(15) . . ?
B3 B4 H4A 121.8 . . ?
B3 B4 B10 60.12(13) . . ?
B10 B4 H4A 121.7 . . ?
C2 B7 B8 59.12(11) . . ?
C2 B7 B6 106.04(15) . . ?
C2 B7 H7A 123.8 . . ?
C2 B7 B9 58.74(11) . . ?
C2 B7 B10 105.57(16) . . ?
B8 B7 B6 59.85(12) . . ?
B8 B7 H7A 121.9 . . ?
B8 B7 B9 107.36(15) . . ?
B8 B7 B10 107.80(15) . . ?
B6 B7 H7A 121.8 . . ?
B9 B7 B6 108.01(16) . . ?
B9 B7 H7A 122.0 . . ?
B10 B7 B6 60.40(13) . . ?
B10 B7 H7A 122.2 . . ?
B10 B7 B9 59.72(13) . . ?
C2 B9 B1 59.46(11) . . ?
C2 B9 B3 106.18(14) . . ?
C2 B9 B7 58.76(12) . . ?
C2 B9 H9 123.7 . . ?
C2 B9 B10 105.88(15) . . ?
B1 B9 B3 59.78(12) . . ?
B1 B9 H9 121.6 . . ?
B3 B9 H9 121.8 . . ?
B7 B9 B1 107.95(15) . . ?
B7 B9 B3 108.51(15) . . ?
B7 B9 H9 121.6 . . ?
B10 B9 B1 108.21(15) . . ?
B10 B9 B3 60.58(13) . . ?
B10 B9 B7 60.10(13) . . ?
B10 B9 H9 121.9 . . ?
C41 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C41 115.3(3) . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
B6 B10 B3 107.85(16) . . ?
B6 B10 H10 121.8 . . ?
B3 B10 H10 121.8 . . ?
B4 B10 B6 59.94(13) . . ?
B4 B10 B3 59.92(13) . . ?
B4 B10 H10 121.8 . . ?
B7 B10 B6 59.97(12) . . ?
B7 B10 B3 108.12(15) . . ?
B7 B10 B4 108.04(16) . . ?
B7 B10 H10 121.6 . . ?
B9 B10 B6 108.03(15) . . ?
B9 B10 B3 60.01(13) . . ?
B9 B10 B4 108.01(16) . . ?
B9 B10 B7 60.18(12) . . ?
B9 B10 H10 121.6 . . ?
C44 C43 C42 112.6(5) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O3 C41A H41C 109.6 . . ?
O3 C41A H41D 109.6 . . ?
O3 C41A C42A 110.2(10) . . ?
H41C C41A H41D 108.1 . . ?
C42A C41A H41C 109.6 . . ?
C42A C41A H41D 109.6 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
C41A C42A H42C 108.9 . . ?
C41A C42A H42D 108.9 . . ?
H42C C42A H42D 107.7 . . ?
C43A C42A C41A 113.5(10) . . ?
C43A C42A H42C 108.9 . . ?
C43A C42A H42D 108.9 . . ?
C44A C43A H43C 109.1 . . ?
C44A C43A H43D 109.1 . . ?
C42A C43A C44A 112.4(17) . . ?
C42A C43A H43C 109.1 . . ?
C42A C43A H43D 109.1 . . ?
H43C C43A H43D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C28 C29 C30 -177.16(16) . . . . ?
O2 C13 C12 C11 -178.69(17) . . . . ?
O2 C20 C21 C22 -59.6(2) . . . . ?
O3 C30 C29 C28 178.94(16) . . . . ?
O3 C41 C42 C43 55.8(5) . . . . ?
O3 C41A C42A C43A -45.1(19) . . . . ?
O1 C16 C17 C18 -61.6(3) . . . . ?
C26 C27 C28 O4 177.27(15) . . . . ?
C26 C27 C28 C29 -0.9(2) . . . . ?
C26 C25 C30 O3 -179.35(15) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C26 C25 C24 C14 -38.9(2) . . . . ?
C35 C27 C28 O4 -0.1(2) . . . . ?
C35 C27 C28 C29 -178.29(16) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C35 C40 C39 C38 0.1(3) . . . . ?
C27 C26 C25 C30 -0.2(3) . . . . ?
C27 C26 C25 C24 -176.62(16) . . . . ?
C27 C35 C36 C37 179.11(15) . . . . ?
C27 C35 C40 C39 -179.32(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C25 C26 C27 C35 178.00(16) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C25 C30 C29 C28 -0.5(3) . . . . ?
C38 C1 B1 C2 110.48(15) 2_655 . . . ?
C38 C1 B1 B2 -111.65(16) 2_655 . . . ?
C38 C1 B1 B3 -150.18(15) 2_655 . . . ?
C38 C1 B1 B9 146.92(14) 2_655 . . . ?
C38 C1 B2 B1 108.47(16) 2_655 . . . ?
C38 C1 B2 B5 -111.55(17) 2_655 . . . ?
C38 C1 B2 B3 146.94(15) 2_655 . . . ?
C38 C1 B2 B4 -150.20(15) 2_655 . . . ?
C38 C1 B5 B2 110.99(17) 2_655 . . . ?
C38 C1 B5 B8 -108.74(17) 2_655 . . . ?
C38 C1 B5 B6 -147.33(16) 2_655 . . . ?
C38 C1 B5 B4 149.68(16) 2_655 . . . ?
C38 C1 B8 C2 -110.11(15) 2_655 . . . ?
C38 C1 B8 B5 111.75(16) 2_655 . . . ?
C38 C1 B8 B6 150.30(14) 2_655 . . . ?
C38 C1 B8 B7 -146.58(14) 2_655 . . . ?
C3 C2 C1 C38 -1.3(2) . . . 2_655 ?
C3 C2 C1 B1 106.21(17) . . . . ?
C3 C2 C1 B2 145.32(15) . . . . ?
C3 C2 C1 B5 -147.72(15) . . . . ?
C3 C2 C1 B8 -109.18(17) . . . . ?
C3 C2 B1 C1 -110.16(16) . . . . ?
C3 C2 B1 B2 -146.66(15) . . . . ?
C3 C2 B1 B3 150.58(15) . . . . ?
C3 C2 B1 B9 111.75(16) . . . . ?
C3 C2 B8 C1 109.30(17) . . . . ?
C3 C2 B8 B5 145.75(16) . . . . ?
C3 C2 B8 B6 -151.24(16) . . . . ?
C3 C2 B8 B7 -112.40(18) . . . . ?
C3 C2 B7 B8 109.28(17) . . . . ?
C3 C2 B7 B6 147.96(16) . . . . ?
C3 C2 B7 B9 -110.39(17) . . . . ?
C3 C2 B7 B10 -149.00(16) . . . . ?
C3 C2 B9 B1 -106.83(17) . . . . ?
C3 C2 B9 B3 -145.61(16) . . . . ?
C3 C2 B9 B7 112.23(18) . . . . ?
C3 C2 B9 B10 151.09(16) . . . . ?
C28 O4 C31 C32 178.65(15) . . . . ?
C9 C10 C11 O1 2.7(3) . . . . ?
C9 C10 C11 C12 -177.21(17) . . . . ?
C9 C5 C4 C3 -0.6(3) . . . . ?
C9 C7 C8 C3 -0.8(3) . . . . ?
C36 C35 C27 C26 138.00(17) . . . . ?
C36 C35 C27 C28 -44.7(2) . . . . ?
C36 C35 C40 C39 0.5(3) . . . . ?
C14 C15 C10 C9 178.68(16) . . . . ?
C14 C15 C10 C11 -0.3(3) . . . . ?
C14 C13 C12 C11 -0.2(3) . . . . ?
C2 C3 C4 C5 176.20(17) . . . . ?
C2 C3 C8 C7 -175.65(17) . . . . ?
C2 C1 B1 B2 137.88(14) . . . . ?
C2 C1 B1 B3 99.34(15) . . . . ?
C2 C1 B1 B9 36.44(12) . . . . ?
C2 C1 B2 B1 -38.04(13) . . . . ?
C2 C1 B2 B5 101.94(15) . . . . ?
C2 C1 B2 B3 0.43(18) . . . . ?
C2 C1 B2 B4 63.29(16) . . . . ?
C2 C1 B5 B2 -102.80(14) . . . . ?
C2 C1 B5 B8 37.47(13) . . . . ?
C2 C1 B5 B6 -1.12(19) . . . . ?
C2 C1 B5 B4 -64.11(17) . . . . ?
C2 C1 B8 B5 -138.14(15) . . . . ?
C2 C1 B8 B6 -99.58(15) . . . . ?
C2 C1 B8 B7 -36.47(12) . . . . ?
C2 B1 B2 C1 37.31(13) . . . . ?
C2 B1 B2 B5 2.18(19) . . . . ?
C2 B1 B2 B3 -98.87(16) . . . . ?
C2 B1 B2 B4 -60.95(17) . . . . ?
C2 B1 B3 B2 100.30(15) . . . . ?
C2 B1 B3 B4 62.39(18) . . . . ?
C2 B1 B3 B9 -38.00(13) . . . . ?
C2 B1 B3 B10 -0.88(18) . . . . ?
C2 B1 B9 B3 135.89(15) . . . . ?
C2 B1 B9 B7 34.50(12) . . . . ?
C2 B1 B9 B10 98.07(16) . . . . ?
C2 B8 B6 B5 -100.58(15) . . . . ?
C2 B8 B6 B4 -62.72(18) . . . . ?
C2 B8 B6 B7 38.08(14) . . . . ?
C2 B8 B6 B10 0.41(19) . . . . ?
C2 B8 B7 B6 -136.01(16) . . . . ?
C2 B8 B7 B9 -34.88(12) . . . . ?
C2 B8 B7 B10 -97.85(16) . . . . ?
C2 B7 B9 B1 -34.79(12) . . . . ?
C2 B7 B9 B3 -98.08(16) . . . . ?
C2 B7 B9 B10 -135.89(15) . . . . ?
C2 B7 B10 B6 -99.88(16) . . . . ?
C2 B7 B10 B3 0.69(19) . . . . ?
C2 B7 B10 B4 -62.70(19) . . . . ?
C2 B7 B10 B9 38.15(13) . . . . ?
C2 B9 B10 B6 -0.7(2) . . . . ?
C2 B9 B10 B3 99.91(16) . . . . ?
C2 B9 B10 B4 62.7(2) . . . . ?
C2 B9 B10 B7 -38.23(14) . . . . ?
C30 O3 C41 C42 176.7(3) . . . . ?
C30 O3 C41A C42A -156.3(10) . . . . ?
C30 C25 C24 C14 144.73(17) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C1 C38 C37 C36 -175.34(15) 2_655 . . . ?
C1 C38 C39 C40 175.13(16) 2_655 . . . ?
C1 C2 B1 B2 -36.50(12) . . . . ?
C1 C2 B1 B3 -99.26(14) . . . . ?
C1 C2 B1 B9 -138.09(13) . . . . ?
C1 C2 B8 B5 36.44(13) . . . . ?
C1 C2 B8 B6 99.45(15) . . . . ?
C1 C2 B8 B7 138.30(14) . . . . ?
C1 C2 B7 B8 -37.99(13) . . . . ?
C1 C2 B7 B6 0.68(19) . . . . ?
C1 C2 B7 B9 102.33(14) . . . . ?
C1 C2 B7 B10 63.72(17) . . . . ?
C1 C2 B9 B1 37.92(12) . . . . ?
C1 C2 B9 B3 -0.86(19) . . . . ?
C1 C2 B9 B7 -103.02(14) . . . . ?
C1 C2 B9 B10 -64.17(18) . . . . ?
C1 B1 B2 B5 -35.13(13) . . . . ?
C1 B1 B2 B3 -136.17(16) . . . . ?
C1 B1 B2 B4 -98.25(16) . . . . ?
C1 B1 B3 B2 37.69(13) . . . . ?
C1 B1 B3 B4 -0.2(2) . . . . ?
C1 B1 B3 B9 -100.60(15) . . . . ?
C1 B1 B3 B10 -63.48(18) . . . . ?
C1 B1 B9 C2 -37.18(12) . . . . ?
C1 B1 B9 B3 98.72(14) . . . . ?
C1 B1 B9 B7 -2.68(17) . . . . ?
C1 B1 B9 B10 60.90(18) . . . . ?
C1 B2 B5 B8 -35.37(13) . . . . ?
C1 B2 B5 B6 -98.68(15) . . . . ?
C1 B2 B5 B4 -135.99(15) . . . . ?
C1 B2 B3 B1 -38.35(13) . . . . ?
C1 B2 B3 B4 99.15(16) . . . . ?
C1 B2 B3 B9 -1.0(2) . . . . ?
C1 B2 B3 B10 61.92(17) . . . . ?
C1 B2 B4 B5 38.06(12) . . . . ?
C1 B2 B4 B6 0.98(19) . . . . ?
C1 B2 B4 B3 -99.90(15) . . . . ?
C1 B2 B4 B10 -62.59(19) . . . . ?
C1 B5 B8 C2 -37.23(13) . . . . ?
C1 B5 B8 B6 -136.29(15) . . . . ?
C1 B5 B8 B7 -99.07(15) . . . . ?
C1 B5 B6 B8 38.49(13) . . . . ?
C1 B5 B6 B4 -98.94(15) . . . . ?
C1 B5 B6 B7 1.5(2) . . . . ?
C1 B5 B6 B10 -61.48(18) . . . . ?
C1 B5 B4 B2 -38.04(13) . . . . ?
C1 B5 B4 B6 100.45(15) . . . . ?
C1 B5 B4 B3 -0.6(2) . . . . ?
C1 B5 B4 B10 62.91(19) . . . . ?
C1 B8 B6 B5 -37.74(13) . . . . ?
C1 B8 B6 B4 0.13(19) . . . . ?
C1 B8 B6 B7 100.93(15) . . . . ?
C1 B8 B6 B10 63.26(18) . . . . ?
C1 B8 B7 C2 37.15(12) . . . . ?
C1 B8 B7 B6 -98.86(15) . . . . ?
C1 B8 B7 B9 2.27(17) . . . . ?
C1 B8 B7 B10 -60.70(17) . . . . ?
C15 C14 C13 O2 -179.82(15) . . . . ?
C15 C14 C13 C12 1.6(3) . . . . ?
C15 C14 C24 C25 116.12(18) . . . . ?
C15 C10 C11 O1 -178.31(16) . . . . ?
C15 C10 C11 C12 1.7(3) . . . . ?
C13 O2 C20 C21 174.00(16) . . . . ?
C13 C14 C15 C10 -1.3(3) . . . . ?
C13 C14 C24 C25 -70.1(2) . . . . ?
C13 C12 C11 O1 178.56(18) . . . . ?
C13 C12 C11 C10 -1.5(3) . . . . ?
C40 C35 C27 C26 -42.2(2) . . . . ?
C40 C35 C27 C28 135.11(18) . . . . ?
C40 C35 C36 C37 -0.7(2) . . . . ?
C10 C9 C5 C4 -177.64(17) . . . . ?
C10 C9 C7 C8 178.37(17) . . . . ?
C24 C25 C30 O3 -2.8(2) . . . . ?
C24 C25 C30 C29 176.70(16) . . . . ?
C24 C14 C15 C10 172.62(16) . . . . ?
C24 C14 C13 O2 6.2(2) . . . . ?
C24 C14 C13 C12 -172.42(17) . . . . ?
C5 C9 C10 C15 141.06(18) . . . . ?
C5 C9 C10 C11 -40.0(3) . . . . ?
C5 C9 C7 C8 -0.2(3) . . . . ?
C7 C9 C10 C15 -37.4(2) . . . . ?
C7 C9 C10 C11 141.49(19) . . . . ?
C7 C9 C5 C4 0.9(3) . . . . ?
C4 C3 C2 C1 72.6(2) . . . . ?
C4 C3 C2 B1 141.89(17) . . . . ?
C4 C3 C2 B8 2.1(3) . . . . ?
C4 C3 C2 B7 -71.7(2) . . . . ?
C4 C3 C2 B9 -146.05(18) . . . . ?
C4 C3 C8 C7 1.1(3) . . . . ?
C39 C38 C37 C36 0.2(2) . . . . ?
C11 O1 C16 C17 -175.40(18) . . . . ?
C8 C3 C2 C1 -110.76(19) . . . . ?
C8 C3 C2 B1 -41.5(2) . . . . ?
C8 C3 C2 B8 178.67(16) . . . . ?
C8 C3 C2 B7 105.0(2) . . . . ?
C8 C3 C2 B9 30.6(2) . . . . ?
C8 C3 C4 C5 -0.5(3) . . . . ?
C31 O4 C28 C27 -177.83(15) . . . . ?
C31 O4 C28 C29 0.3(2) . . . . ?
C31 C32 C33 C34 -174.09(19) . . . . ?
C20 O2 C13 C14 -168.70(17) . . . . ?
C20 O2 C13 C12 9.9(3) . . . . ?
C20 C21 C22 C23 -179.98(19) . . . . ?
C41 O3 C30 C25 178.2(3) . . . . ?
C41 O3 C30 C29 -1.3(4) . . . . ?
C41 C42 C43 C44 -178.1(6) . . . . ?
C16 O1 C11 C10 179.79(18) . . . . ?
C16 O1 C11 C12 -0.3(3) . . . . ?
C16 C17 C18 C19 -177.1(2) . . . . ?
B1 C2 C1 C38 -107.48(16) . . . 2_655 ?
B1 C2 C1 B2 39.12(13) . . . . ?
B1 C2 C1 B5 106.07(15) . . . . ?
B1 C2 C1 B8 144.61(14) . . . . ?
B1 C2 B8 C1 -32.63(13) . . . . ?
B1 C2 B8 B5 3.82(19) . . . . ?
B1 C2 B8 B6 66.83(17) . . . . ?
B1 C2 B8 B7 105.67(15) . . . . ?
B1 C2 B7 B8 -103.03(15) . . . . ?
B1 C2 B7 B6 -64.35(18) . . . . ?
B1 C2 B7 B9 37.30(14) . . . . ?
B1 C2 B7 B10 -1.31(19) . . . . ?
B1 C2 B9 B3 -38.77(14) . . . . ?
B1 C2 B9 B7 -140.94(14) . . . . ?
B1 C2 B9 B10 -102.08(16) . . . . ?
B1 C1 B2 B5 139.98(15) . . . . ?
B1 C1 B2 B3 38.47(14) . . . . ?
B1 C1 B2 B4 101.33(16) . . . . ?
B1 C1 B5 B2 -38.23(14) . . . . ?
B1 C1 B5 B8 102.05(15) . . . . ?
B1 C1 B5 B6 63.45(18) . . . . ?
B1 C1 B5 B4 0.47(19) . . . . ?
B1 C1 B8 C2 32.39(12) . . . . ?
B1 C1 B8 B5 -105.75(15) . . . . ?
B1 C1 B8 B6 -67.20(16) . . . . ?
B1 C1 B8 B7 -4.08(17) . . . . ?
B1 B2 B5 C1 35.43(13) . . . . ?
B1 B2 B5 B8 0.1(2) . . . . ?
B1 B2 B5 B6 -63.25(18) . . . . ?
B1 B2 B5 B4 -100.56(16) . . . . ?
B1 B2 B3 B4 137.50(16) . . . . ?
B1 B2 B3 B9 37.39(14) . . . . ?
B1 B2 B3 B10 100.27(16) . . . . ?
B1 B2 B4 B5 100.28(15) . . . . ?
B1 B2 B4 B6 63.20(18) . . . . ?
B1 B2 B4 B3 -37.68(14) . . . . ?
B1 B2 B4 B10 -0.4(2) . . . . ?
B1 B3 B4 B2 38.06(14) . . . . ?
B1 B3 B4 B5 0.5(2) . . . . ?
B1 B3 B4 B6 -62.8(2) . . . . ?
B1 B3 B4 B10 -100.28(17) . . . . ?
B1 B3 B9 C2 38.62(13) . . . . ?
B1 B3 B9 B7 100.44(16) . . . . ?
B1 B3 B9 B10 138.03(16) . . . . ?
B1 B3 B10 B6 63.52(17) . . . . ?
B1 B3 B10 B4 100.90(16) . . . . ?
B1 B3 B10 B7 0.1(2) . . . . ?
B1 B3 B10 B9 -37.41(14) . . . . ?
B1 B9 B10 B6 -63.2(2) . . . . ?
B1 B9 B10 B3 37.47(15) . . . . ?
B1 B9 B10 B4 0.2(2) . . . . ?
B1 B9 B10 B7 -100.67(16) . . . . ?
B2 C1 B1 C2 -137.88(14) . . . . ?
B2 C1 B1 B3 -38.53(14) . . . . ?
B2 C1 B1 B9 -101.43(15) . . . . ?
B2 C1 B5 B8 140.28(15) . . . . ?
B2 C1 B5 B6 101.68(17) . . . . ?
B2 C1 B5 B4 38.69(14) . . . . ?
B2 C1 B8 C2 100.10(14) . . . . ?
B2 C1 B8 B5 -38.04(14) . . . . ?
B2 C1 B8 B6 0.52(18) . . . . ?
B2 C1 B8 B7 63.64(16) . . . . ?
B2 B1 B3 B4 -37.91(15) . . . . ?
B2 B1 B3 B9 -138.30(16) . . . . ?
B2 B1 B3 B10 -101.18(16) . . . . ?
B2 B1 B9 C2 -98.53(14) . . . . ?
B2 B1 B9 B3 37.36(14) . . . . ?
B2 B1 B9 B7 -64.03(17) . . . . ?
B2 B1 B9 B10 -0.5(2) . . . . ?
B2 B5 B8 C2 -2.3(2) . . . . ?
B2 B5 B8 C1 34.93(13) . . . . ?
B2 B5 B8 B6 -101.36(17) . . . . ?
B2 B5 B8 B7 -64.14(18) . . . . ?
B2 B5 B6 B8 100.22(15) . . . . ?
B2 B5 B6 B4 -37.21(13) . . . . ?
B2 B5 B6 B7 63.27(19) . . . . ?
B2 B5 B6 B10 0.25(18) . . . . ?
B2 B5 B4 B6 138.49(14) . . . . ?
B2 B5 B4 B3 37.46(14) . . . . ?
B2 B5 B4 B10 100.95(16) . . . . ?
B2 B3 B4 B5 -37.56(14) . . . . ?
B2 B3 B4 B6 -100.82(17) . . . . ?
B2 B3 B4 B10 -138.34(15) . . . . ?
B2 B3 B9 C2 1.1(2) . . . . ?
B2 B3 B9 B1 -37.50(14) . . . . ?
B2 B3 B9 B7 62.93(19) . . . . ?
B2 B3 B9 B10 100.53(17) . . . . ?
B2 B3 B10 B6 -0.14(18) . . . . ?
B2 B3 B10 B4 37.24(14) . . . . ?
B2 B3 B10 B7 -63.54(18) . . . . ?
B2 B3 B10 B9 -101.07(15) . . . . ?
B2 B4 B10 B6 100.92(16) . . . . ?
B2 B4 B10 B3 -37.19(15) . . . . ?
B2 B4 B10 B7 63.7(2) . . . . ?
B2 B4 B10 B9 0.1(2) . . . . ?
C33 C32 C31 O4 61.2(2) . . . . ?
B5 C1 B1 C2 -99.50(15) . . . . ?
B5 C1 B1 B2 38.37(15) . . . . ?
B5 C1 B1 B3 -0.16(19) . . . . ?
B5 C1 B1 B9 -63.06(17) . . . . ?
B5 C1 B2 B1 -139.98(15) . . . . ?
B5 C1 B2 B3 -101.51(16) . . . . ?
B5 C1 B2 B4 -38.65(14) . . . . ?
B5 C1 B8 C2 138.14(15) . . . . ?
B5 C1 B8 B6 38.55(14) . . . . ?
B5 C1 B8 B7 101.67(15) . . . . ?
B5 B2 B3 B1 -99.98(15) . . . . ?
B5 B2 B3 B4 37.53(13) . . . . ?
B5 B2 B3 B9 -62.58(18) . . . . ?
B5 B2 B3 B10 0.29(18) . . . . ?
B5 B2 B4 B6 -37.08(14) . . . . ?
B5 B2 B4 B3 -137.96(15) . . . . ?
B5 B2 B4 B10 -100.65(17) . . . . ?
B5 B8 B6 B4 37.86(14) . . . . ?
B5 B8 B6 B7 138.67(16) . . . . ?
B5 B8 B6 B10 101.00(17) . . . . ?
B5 B8 B7 C2 98.82(15) . . . . ?
B5 B8 B7 B6 -37.19(14) . . . . ?
B5 B8 B7 B9 63.94(17) . . . . ?
B5 B8 B7 B10 0.97(19) . . . . ?
B5 B6 B4 B2 37.18(14) . . . . ?
B5 B6 B4 B3 100.49(16) . . . . ?
B5 B6 B4 B10 138.02(15) . . . . ?
B5 B6 B7 C2 -1.4(2) . . . . ?
B5 B6 B7 B8 36.97(15) . . . . ?
B5 B6 B7 B9 -63.1(2) . . . . ?
B5 B6 B7 B10 -100.45(18) . . . . ?
B5 B6 B10 B3 -0.07(18) . . . . ?
B5 B6 B10 B4 -37.44(14) . . . . ?
B5 B6 B10 B7 100.96(16) . . . . ?
B5 B6 B10 B9 63.35(19) . . . . ?
B5 B4 B10 B6 37.42(14) . . . . ?
B5 B4 B10 B3 -100.69(16) . . . . ?
B5 B4 B10 B7 0.2(2) . . . . ?
B5 B4 B10 B9 -63.4(2) . . . . ?
B8 C2 C1 C38 107.90(17) . . . 2_655 ?
B8 C2 C1 B1 -144.61(14) . . . . ?
B8 C2 C1 B2 -105.50(15) . . . . ?
B8 C2 C1 B5 -38.54(14) . . . . ?
B8 C2 B1 C1 32.74(13) . . . . ?
B8 C2 B1 B2 -3.77(19) . . . . ?
B8 C2 B1 B3 -66.52(17) . . . . ?
B8 C2 B1 B9 -105.35(15) . . . . ?
B8 C2 B7 B6 38.67(14) . . . . ?
B8 C2 B7 B9 140.32(14) . . . . ?
B8 C2 B7 B10 101.72(15) . . . . ?
B8 C2 B9 B1 103.11(15) . . . . ?
B8 C2 B9 B3 64.33(19) . . . . ?
B8 C2 B9 B7 -37.83(14) . . . . ?
B8 C2 B9 B10 1.0(2) . . . . ?
B8 C1 B1 C2 -32.23(12) . . . . ?
B8 C1 B1 B2 105.65(15) . . . . ?
B8 C1 B1 B3 67.12(17) . . . . ?
B8 C1 B1 B9 4.21(17) . . . . ?
B8 C1 B2 B1 -102.27(15) . . . . ?
B8 C1 B2 B5 37.71(14) . . . . ?
B8 C1 B2 B3 -63.80(17) . . . . ?
B8 C1 B2 B4 -0.94(18) . . . . ?
B8 C1 B5 B2 -140.28(15) . . . . ?
B8 C1 B5 B6 -38.60(14) . . . . ?
B8 C1 B5 B4 -101.58(16) . . . . ?
B8 B5 B6 B4 -137.43(15) . . . . ?
B8 B5 B6 B7 -36.95(15) . . . . ?
B8 B5 B6 B10 -99.97(15) . . . . ?
B8 B5 B4 B2 -100.59(15) . . . . ?
B8 B5 B4 B6 37.90(14) . . . . ?
B8 B5 B4 B3 -63.13(19) . . . . ?
B8 B5 B4 B10 0.4(2) . . . . ?
B8 B6 B4 B2 -0.7(2) . . . . ?
B8 B6 B4 B5 -37.87(14) . . . . ?
B8 B6 B4 B3 62.62(19) . . . . ?
B8 B6 B4 B10 100.15(16) . . . . ?
B8 B6 B7 C2 -38.33(14) . . . . ?
B8 B6 B7 B9 -100.02(16) . . . . ?
B8 B6 B7 B10 -137.42(17) . . . . ?
B8 B6 B10 B3 -63.24(18) . . . . ?
B8 B6 B10 B4 -100.61(16) . . . . ?
B8 B6 B10 B7 37.79(15) . . . . ?
B8 B6 B10 B9 0.2(2) . . . . ?
B8 B7 B9 C2 35.04(12) . . . . ?
B8 B7 B9 B1 0.25(18) . . . . ?
B8 B7 B9 B3 -63.04(18) . . . . ?
B8 B7 B9 B10 -100.85(16) . . . . ?
B8 B7 B10 B6 -37.92(14) . . . . ?
B8 B7 B10 B3 62.65(19) . . . . ?
B8 B7 B10 B4 -0.7(2) . . . . ?
B8 B7 B10 B9 100.11(16) . . . . ?
B6 B5 B8 C2 99.07(16) . . . . ?
B6 B5 B8 C1 136.29(15) . . . . ?
B6 B5 B8 B7 37.23(14) . . . . ?
B6 B5 B4 B2 -138.49(14) . . . . ?
B6 B5 B4 B3 -101.03(16) . . . . ?
B6 B5 B4 B10 -37.54(14) . . . . ?
B6 B8 B7 C2 136.01(16) . . . . ?
B6 B8 B7 B9 101.13(16) . . . . ?
B6 B8 B7 B10 38.16(15) . . . . ?
B6 B4 B10 B3 -138.11(15) . . . . ?
B6 B4 B10 B7 -37.19(15) . . . . ?
B6 B4 B10 B9 -100.83(17) . . . . ?
B6 B7 B9 C2 98.19(16) . . . . ?
B6 B7 B9 B1 63.40(18) . . . . ?
B6 B7 B9 B3 0.1(2) . . . . ?
B6 B7 B9 B10 -37.70(15) . . . . ?
B6 B7 B10 B3 100.56(17) . . . . ?
B6 B7 B10 B4 37.18(15) . . . . ?
B6 B7 B10 B9 138.02(16) . . . . ?
B3 B1 B2 C1 136.17(16) . . . . ?
B3 B1 B2 B5 101.04(17) . . . . ?
B3 B1 B2 B4 37.92(15) . . . . ?
B3 B1 B9 C2 -135.89(15) . . . . ?
B3 B1 B9 B7 -101.39(16) . . . . ?
B3 B1 B9 B10 -37.82(15) . . . . ?
B3 B2 B5 C1 98.35(14) . . . . ?
B3 B2 B5 B8 62.98(18) . . . . ?
B3 B2 B5 B6 -0.33(18) . . . . ?
B3 B2 B5 B4 -37.64(13) . . . . ?
B3 B2 B4 B5 137.96(15) . . . . ?
B3 B2 B4 B6 100.88(16) . . . . ?
B3 B2 B4 B10 37.31(15) . . . . ?
B3 B4 B10 B6 138.11(15) . . . . ?
B3 B4 B10 B7 100.92(17) . . . . ?
B3 B4 B10 B9 37.28(15) . . . . ?
B3 B9 B10 B6 -100.62(17) . . . . ?
B3 B9 B10 B4 -37.24(15) . . . . ?
B3 B9 B10 B7 -138.13(16) . . . . ?
B4 B2 B5 C1 135.99(15) . . . . ?
B4 B2 B5 B8 100.62(16) . . . . ?
B4 B2 B5 B6 37.31(13) . . . . ?
B4 B2 B3 B1 -137.50(16) . . . . ?
B4 B2 B3 B9 -100.11(17) . . . . ?
B4 B2 B3 B10 -37.24(14) . . . . ?
B4 B5 B8 C2 61.01(18) . . . . ?
B4 B5 B8 C1 98.24(15) . . . . ?
B4 B5 B8 B6 -38.05(15) . . . . ?
B4 B5 B8 B7 -0.83(19) . . . . ?
B4 B5 B6 B8 137.43(15) . . . . ?
B4 B5 B6 B7 100.48(17) . . . . ?
B4 B5 B6 B10 37.46(13) . . . . ?
B4 B6 B7 C2 61.96(19) . . . . ?
B4 B6 B7 B8 100.30(17) . . . . ?
B4 B6 B7 B9 0.3(2) . . . . ?
B4 B6 B7 B10 -37.13(16) . . . . ?
B4 B6 B10 B3 37.37(14) . . . . ?
B4 B6 B10 B7 138.40(16) . . . . ?
B4 B6 B10 B9 100.80(18) . . . . ?
B4 B3 B9 C2 -62.26(19) . . . . ?
B4 B3 B9 B1 -100.88(16) . . . . ?
B4 B3 B9 B7 -0.4(2) . . . . ?
B4 B3 B9 B10 37.15(15) . . . . ?
B4 B3 B10 B6 -37.38(14) . . . . ?
B4 B3 B10 B7 -100.78(17) . . . . ?
B4 B3 B10 B9 -138.31(16) . . . . ?
B7 C2 C1 C38 146.72(15) . . . 2_655 ?
B7 C2 C1 B1 -105.79(15) . . . . ?
B7 C2 C1 B2 -66.68(17) . . . . ?
B7 C2 C1 B5 0.28(18) . . . . ?
B7 C2 C1 B8 38.82(14) . . . . ?
B7 C2 B1 C1 100.65(14) . . . . ?
B7 C2 B1 B2 64.15(18) . . . . ?
B7 C2 B1 B3 1.39(18) . . . . ?
B7 C2 B1 B9 -37.44(14) . . . . ?
B7 C2 B8 C1 -138.30(14) . . . . ?
B7 C2 B8 B5 -101.85(16) . . . . ?
B7 C2 B8 B6 -38.84(14) . . . . ?
B7 C2 B9 B1 140.94(14) . . . . ?
B7 C2 B9 B3 102.16(16) . . . . ?
B7 C2 B9 B10 38.85(14) . . . . ?
B7 B8 B6 B5 -138.67(16) . . . . ?
B7 B8 B6 B4 -100.80(17) . . . . ?
B7 B8 B6 B10 -37.67(15) . . . . ?
B7 B6 B4 B2 -63.86(19) . . . . ?
B7 B6 B4 B5 -101.04(16) . . . . ?
B7 B6 B4 B3 -0.5(2) . . . . ?
B7 B6 B4 B10 36.98(15) . . . . ?
B7 B6 B10 B3 -101.03(16) . . . . ?
B7 B6 B10 B4 -138.40(16) . . . . ?
B7 B6 B10 B9 -37.61(15) . . . . ?
B7 B9 B10 B6 37.51(15) . . . . ?
B7 B9 B10 B3 138.13(16) . . . . ?
B7 B9 B10 B4 100.89(18) . . . . ?
B9 C2 C1 C38 -146.32(15) . . . 2_655 ?
B9 C2 C1 B1 -38.84(14) . . . . ?
B9 C2 C1 B2 0.28(18) . . . . ?
B9 C2 C1 B5 67.23(17) . . . . ?
B9 C2 C1 B8 105.78(15) . . . . ?
B9 C2 B1 C1 138.09(13) . . . . ?
B9 C2 B1 B2 101.59(15) . . . . ?
B9 C2 B1 B3 38.83(13) . . . . ?
B9 C2 B8 C1 -100.37(15) . . . . ?
B9 C2 B8 B5 -63.92(18) . . . . ?
B9 C2 B8 B6 -0.91(19) . . . . ?
B9 C2 B8 B7 37.93(15) . . . . ?
B9 C2 B7 B8 -140.32(14) . . . . ?
B9 C2 B7 B6 -101.65(16) . . . . ?
B9 C2 B7 B10 -38.61(14) . . . . ?
B9 B1 B2 C1 98.76(15) . . . . ?
B9 B1 B2 B5 63.63(18) . . . . ?
B9 B1 B2 B3 -37.41(15) . . . . ?
B9 B1 B2 B4 0.51(19) . . . . ?
B9 B1 B3 B2 138.30(16) . . . . ?
B9 B1 B3 B4 100.38(17) . . . . ?
B9 B1 B3 B10 37.12(14) . . . . ?
B9 B3 B4 B2 101.44(16) . . . . ?
B9 B3 B4 B5 63.9(2) . . . . ?
B9 B3 B4 B6 0.6(2) . . . . ?
B9 B3 B4 B10 -36.91(15) . . . . ?
B9 B3 B10 B6 100.93(16) . . . . ?
B9 B3 B10 B4 138.31(16) . . . . ?
B9 B3 B10 B7 37.53(14) . . . . ?
B9 B7 B10 B6 -138.02(16) . . . . ?
B9 B7 B10 B3 -37.46(15) . . . . ?
B9 B7 B10 B4 -100.85(18) . . . . ?
B10 B6 B4 B2 -100.84(16) . . . . ?
B10 B6 B4 B5 -138.02(15) . . . . ?
B10 B6 B4 B3 -37.53(15) . . . . ?
B10 B6 B7 C2 99.09(17) . . . . ?
B10 B6 B7 B8 137.42(17) . . . . ?
B10 B6 B7 B9 37.40(15) . . . . ?
B10 B3 B4 B2 138.34(15) . . . . ?
B10 B3 B4 B5 100.78(17) . . . . ?
B10 B3 B4 B6 37.52(15) . . . . ?
B10 B3 B9 C2 -99.41(16) . . . . ?
B10 B3 B9 B1 -138.03(16) . . . . ?
B10 B3 B9 B7 -37.60(15) . . . . ?
B10 B7 B9 C2 135.89(15) . . . . ?
B10 B7 B9 B1 101.10(16) . . . . ?
B10 B7 B9 B3 37.81(15) . . . . ?
C41A O3 C30 C25 166.0(11) . . . . ?
C41A O3 C30 C29 -13.5(11) . . . . ?
C41A C42A C43A C44A 175(2) . . . . ?

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

data_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2284988'
loop_
_audit_author_name
_audit_author_address
'fu meigui'
;Fuzhou University
China
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.034(C62 H72 B20 O8)'
_chemical_formula_sum            'C H B Cl O'
_chemical_formula_weight         75.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.3942(2)
_cell_length_b                   13.13040(10)
_cell_length_c                   33.0142(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0910(10)
_cell_angle_gamma                90
_cell_volume                     8359.72(13)
_cell_formula_units_Z            117
_cell_measurement_reflns_used    23783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5050
_cell_measurement_theta_min      2.2680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.344
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4329
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58489
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.890
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12673
_reflns_number_total             16746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         16746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1289P)²+10.0832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2367
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C4(H4), C54(H54), C38(H38), C8(H8), C53(H53), C7(H7), C41(H41),
 C45(H45), C5(H5), C50(H50), C35(H35), C26(H26), C51(H51), C34(H34), C27(H27),
 C14(H14), C17(H17), C20(H20), C24(H24), C11(H11), C31(H31), C23(H23), C32(H32)
1.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C61(H61A,
 H61B,H61C)
1.d Boron cage BH refined with riding coordinates:
 B02A(H02A), B02B(H02B), B02D(H02D), B02E(H02E), B02F(H02F), B02G(H02G),
 B02H(H02H), B02I(H02I), B02J(H02J), B02L(H02L), B02M(H02M), B02N(H02N),
 B02O(H02O), B02Q(H02Q), B02R(H02R), B02S(H02S), B02T(H02T), B02U(H02U),
 B02V(H02V), B02W(H02W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.46031(11) 0.08795(18) 0.43491(7) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.21521(12) 0.04464(19) 0.34080(7) 0.0397(5) Uani 1 1 d . . . . .
O8 O 0.48858(12) 0.5424(2) 0.57044(7) 0.0425(6) Uani 1 1 d . . . . .
O4 O 0.50857(12) 0.3302(2) 0.33063(7) 0.0434(6) Uani 1 1 d . . . . .
O1 O 0.04436(11) 0.2013(2) 0.41867(8) 0.0434(6) Uani 1 1 d . . . . .
O5 O 0.14461(15) 0.7905(2) 0.35590(8) 0.0500(6) Uani 1 1 d . . . . .
O6 O 0.3096(2) 0.8782(2) 0.47168(7) 0.0611(9) Uani 1 1 d . . . . .
O7 O 0.55429(16) 0.7626(3) 0.46302(8) 0.0683(10) Uani 1 1 d . . . . .
C3 C 0.23452(15) 0.5230(2) 0.59014(9) 0.0289(6) Uani 1 1 d . . . . .
C49 C 0.14803(15) 0.2493(2) 0.48217(9) 0.0291(6) Uani 1 1 d . . . . .
C40 C 0.37061(16) 0.1473(2) 0.38739(9) 0.0302(6) Uani 1 1 d . . . . .
C52 C 0.13055(15) 0.3498(2) 0.55607(9) 0.0283(6) Uani 1 1 d . . . . .
C48 C 0.22930(15) 0.1637(2) 0.43944(9) 0.0295(6) Uani 1 1 d . . . . .
H48 H 0.263947 0.177743 0.460390 0.035 Uiso 1 1 calc R U . . .
C39 C 0.44149(16) 0.1500(2) 0.40217(9) 0.0293(6) Uani 1 1 d . . . . .
C28 C 0.24475(15) 0.5963(2) 0.19160(9) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.29076(16) 0.4588(2) 0.58659(10) 0.0319(6) Uani 1 1 d . . . . .
H4 H 0.291633 0.395031 0.598858 0.038 Uiso 1 1 calc R U . . .
C54 C 0.18081(17) 0.2139(2) 0.51950(10) 0.0329(7) Uani 1 1 d . . . . .
H54 H 0.208782 0.156305 0.519809 0.039 Uiso 1 1 calc R U . . .
C25 C 0.24550(16) 0.6407(2) 0.23342(9) 0.0306(6) Uani 1 1 d . . . . .
C38 C 0.48782(16) 0.2115(2) 0.38430(9) 0.0317(6) Uani 1 1 d . . . . .
H38 H 0.534181 0.213216 0.394904 0.038 Uiso 1 1 calc R U . . .
C8 C 0.23455(17) 0.6178(2) 0.57136(10) 0.0322(6) Uani 1 1 d . . . . .
H8 H 0.197179 0.661616 0.572767 0.039 Uiso 1 1 calc R U . . .
C43 C 0.24764(16) 0.1122(2) 0.40580(10) 0.0305(6) Uani 1 1 d . . . . .
C6 C 0.34593(16) 0.5835(3) 0.54689(9) 0.0321(7) Uani 1 1 d . . . . .
C47 C 0.16166(15) 0.1964(2) 0.44410(9) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.17601(16) 0.4950(2) 0.61440(10) 0.0294(6) Uani 1 1 d . . . . .
C37 C 0.46507(16) 0.2709(2) 0.35039(10) 0.0325(7) Uani 1 1 d . . . . .
C53 C 0.17250(17) 0.2627(2) 0.55587(10) 0.0327(7) Uani 1 1 d . . . . .
H53 H 0.194741 0.237694 0.580191 0.039 Uiso 1 1 calc R U . . .
C9 C 0.40341(18) 0.6208(3) 0.52437(10) 0.0371(7) Uani 1 1 d . . . . .
C7 C 0.28963(17) 0.6479(2) 0.55057(10) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.289065 0.712371 0.538844 0.039 Uiso 1 1 calc R U . . .
C44 C 0.19509(17) 0.0941(2) 0.37409(9) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.11957(15) 0.4006(2) 0.59560(10) 0.0285(6) Uani 1 1 d . . . . .
C30 C 0.31489(17) 0.4286(3) 0.22507(10) 0.0341(7) Uani 1 1 d . . . . .
C41 C 0.35002(16) 0.2091(2) 0.35431(10) 0.0336(7) Uani 1 1 d . . . . .
H41 H 0.303225 0.209766 0.344598 0.040 Uiso 1 1 calc R U . . .
C36 C 0.39508(17) 0.2706(3) 0.33450(10) 0.0351(7) Uani 1 1 d . . . . .
C45 C 0.12719(17) 0.1240(3) 0.37746(10) 0.0354(7) Uani 1 1 d . . . . .
H45 H 0.092723 0.110535 0.356346 0.042 Uiso 1 1 calc R U . . .
C46 C 0.11060(16) 0.1739(3) 0.41236(10) 0.0341(7) Uani 1 1 d . . . . .
C5 C 0.34528(17) 0.4874(3) 0.56536(10) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.381849 0.442547 0.563301 0.040 Uiso 1 1 calc R U . . .
C50 C 0.10537(16) 0.3343(3) 0.48313(10) 0.0332(7) Uani 1 1 d . . . . .
H50 H 0.081783 0.358204 0.459012 0.040 Uiso 1 1 calc R U . . .
C35 C 0.28831(17) 0.3349(3) 0.23539(10) 0.0358(7) Uani 1 1 d . . . . .
H35 H 0.252243 0.305691 0.218487 0.043 Uiso 1 1 calc R U . . .
C42 C 0.32144(16) 0.0745(2) 0.40498(10) 0.0315(6) Uani 1 1 d . . . . .
H42A H 0.340120 0.058059 0.432630 0.038 Uiso 1 1 calc R U . . .
H42B H 0.320094 0.011832 0.389328 0.038 Uiso 1 1 calc R U . . .
C26 C 0.19687(17) 0.6124(3) 0.25954(9) 0.0340(7) Uani 1 1 d . . . . .
H26 H 0.161659 0.567216 0.250463 0.041 Uiso 1 1 calc R U . . .
C51 C 0.09746(16) 0.3837(2) 0.51929(10) 0.0339(7) Uani 1 1 d . . . . .
H51 H 0.069273 0.441040 0.518932 0.041 Uiso 1 1 calc R U . . .
C29 C 0.28575(17) 0.4807(2) 0.18668(9) 0.0324(7) Uani 1 1 d . . . . .
C58 C 0.57878(16) 0.3413(3) 0.34802(10) 0.0333(7) Uani 1 1 d . . . . .
H58A H 0.579663 0.370364 0.374748 0.050 Uiso 1 1 calc R U . . .
H58B H 0.603064 0.385193 0.331116 0.050 Uiso 1 1 calc R U . . .
H58C H 0.600815 0.275726 0.349886 0.050 Uiso 1 1 calc R U . . .
C34 C 0.31462(17) 0.2847(3) 0.27031(10) 0.0369(7) Uani 1 1 d . . . . .
H34 H 0.296708 0.221280 0.276109 0.044 Uiso 1 1 calc R U . . .
C10 C 0.47404(19) 0.6035(3) 0.53686(10) 0.0398(8) Uani 1 1 d . . . . .
C27 C 0.20024(18) 0.6506(3) 0.29887(10) 0.0381(7) Uani 1 1 d . . . . .
H27 H 0.167438 0.630725 0.315898 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2628(2) 0.7564(3) 0.35559(10) 0.0403(8) Uani 1 1 d . . . . .
C22 C 0.25275(19) 0.7189(3) 0.31309(10) 0.0376(7) Uani 1 1 d . . . . .
C33 C 0.36790(17) 0.3269(3) 0.29742(10) 0.0362(7) Uani 1 1 d . . . . .
C14 C 0.3874(2) 0.6815(3) 0.48978(10) 0.0410(8) Uani 1 1 d . . . . .
H14 H 0.340989 0.689877 0.480073 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2088(2) 0.7934(3) 0.37656(10) 0.0433(8) Uani 1 1 d . . . . .
C57 C 0.53262(17) 0.0790(3) 0.44845(11) 0.0400(8) Uani 1 1 d . . . . .
H57A H 0.556347 0.050163 0.427084 0.060 Uiso 1 1 calc R U . . .
H57B H 0.538695 0.035693 0.471977 0.060 Uiso 1 1 calc R U . . .
H57C H 0.551332 0.145213 0.455358 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3298(2) 0.7597(3) 0.37592(10) 0.0431(8) Uani 1 1 d . . . . .
H17 H 0.365899 0.734568 0.362377 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2219(3) 0.8326(3) 0.41587(11) 0.0494(10) Uani 1 1 d . . . . .
H20 H 0.185767 0.855603 0.429845 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3460(2) 0.7978(3) 0.41480(10) 0.0466(9) Uani 1 1 d . . . . .
C24 C 0.2955(2) 0.7129(3) 0.24681(10) 0.0447(9) Uani 1 1 d . . . . .
H24 H 0.326650 0.736214 0.229312 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4371(2) 0.7300(3) 0.46903(10) 0.0471(9) Uani 1 1 d . . . . .
C21 C 0.2906(2) 0.8368(3) 0.43399(10) 0.0494(10) Uani 1 1 d . . . . .
C12 C 0.5064(2) 0.7126(4) 0.48371(11) 0.0504(10) Uani 1 1 d . . . . .
C56 C 0.1637(2) 0.0215(3) 0.30797(11) 0.0471(9) Uani 1 1 d . . . . .
H56A H 0.127440 -0.017884 0.317970 0.071 Uiso 1 1 calc R U . . .
H56B H 0.184377 -0.016828 0.287631 0.071 Uiso 1 1 calc R U . . .
H56C H 0.144779 0.083664 0.296225 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5253(2) 0.6488(3) 0.51655(11) 0.0462(9) Uani 1 1 d . . . . .
H11 H 0.571845 0.636558 0.524905 0.055 Uiso 1 1 calc R U . . .
C55 C -0.01091(17) 0.1714(3) 0.38929(12) 0.0461(9) Uani 1 1 d . . . . .
H55A H -0.004607 0.201662 0.363475 0.069 Uiso 1 1 calc R U . . .
H55B H -0.054186 0.193745 0.397883 0.069 Uiso 1 1 calc R U . . .
H55C H -0.011225 0.098569 0.386698 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3670(2) 0.4720(3) 0.25183(12) 0.0469(9) Uani 1 1 d . . . . .
H31 H 0.385107 0.535065 0.245655 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2987(2) 0.7496(3) 0.28612(10) 0.0455(9) Uani 1 1 d . . . . .
H23 H 0.332936 0.796728 0.294822 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3924(2) 0.4231(3) 0.28746(12) 0.0491(10) Uani 1 1 d . . . . .
H32 H 0.426370 0.454722 0.305122 0.059 Uiso 1 1 calc R U . . .
C59 C 0.55907(19) 0.5239(4) 0.58433(13) 0.0499(9) Uani 1 1 d . . . . .
H59A H 0.580474 0.487027 0.563896 0.075 Uiso 1 1 calc R U . . .
H59B H 0.561913 0.484538 0.608959 0.075 Uiso 1 1 calc R U . . .
H59C H 0.582602 0.587630 0.589569 0.075 Uiso 1 1 calc R U . . .
B02A B 0.25502(18) 0.6708(3) 0.15066(10) 0.0280(7) Uani 1 1 d . . . . .
H02A H 0.259105 0.754276 0.152237 0.034 Uiso 1 1 calc R U . . .
B02B B 0.17576(19) 0.6072(3) 0.15566(10) 0.0309(7) Uani 1 1 d . . . . .
H02B H 0.128103 0.649061 0.160334 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4197(2) 0.8016(4) 0.43412(11) 0.0566(12) Uani 1 1 d . . . . .
H15A H 0.450047 0.786899 0.413336 0.068 Uiso 1 1 calc R U . . .
H15B H 0.429592 0.870461 0.443630 0.068 Uiso 1 1 calc R U . . .
B02D B 0.19616(19) 0.4886(3) 0.17957(11) 0.0325(8) Uani 1 1 d . . . . .
H02D H 0.162301 0.453429 0.200331 0.039 Uiso 1 1 calc R U . . .
B02E B 0.32369(19) 0.5905(3) 0.17129(10) 0.0305(7) Uani 1 1 d . . . . .
H02E H 0.372207 0.621314 0.186822 0.037 Uiso 1 1 calc R U . . .
B02F B 0.21117(19) 0.6071(3) 0.10808(10) 0.0314(7) Uani 1 1 d . . . . .
H02F H 0.186524 0.648800 0.081490 0.038 Uiso 1 1 calc R U . . .
B02G B 0.17813(19) 0.3778(3) 0.63813(11) 0.0315(7) Uani 1 1 d . . . . .
H02G H 0.222137 0.325040 0.637945 0.038 Uiso 1 1 calc R U . . .
B02H B 0.3030(2) 0.5976(3) 0.11799(11) 0.0334(7) Uani 1 1 d . . . . .
H02H H 0.337762 0.633693 0.097992 0.040 Uiso 1 1 calc R U . . .
B02I B 0.0916(2) 0.3331(3) 0.63523(12) 0.0355(8) Uani 1 1 d . . . . .
H02I H 0.079135 0.251347 0.633754 0.043 Uiso 1 1 calc R U . . .
B02J B 0.09309(19) 0.5259(3) 0.59394(12) 0.0340(8) Uani 1 1 d . . . . .
H02J H 0.082152 0.568858 0.565382 0.041 Uiso 1 1 calc R U . . .
C60 C 0.6222(2) 0.7740(4) 0.48232(13) 0.0612(12) Uani 1 1 d . . . . .
H60A H 0.620561 0.804543 0.508610 0.092 Uiso 1 1 calc R U . . .
H60B H 0.648432 0.816735 0.466005 0.092 Uiso 1 1 calc R U . . .
H60C H 0.643982 0.708365 0.485485 0.092 Uiso 1 1 calc R U . . .
B02L B 0.2441(2) 0.4147(3) 0.14717(11) 0.0374(8) Uani 1 1 d . . . . .
H02L H 0.240731 0.331129 0.146401 0.045 Uiso 1 1 calc R U . . .
B02M B 0.1314(2) 0.5838(3) 0.63938(12) 0.0363(8) Uani 1 1 d . . . . .
H02M H 0.144391 0.665393 0.640591 0.044 Uiso 1 1 calc R U . . .
B02N B 0.1850(2) 0.4919(3) 0.66670(12) 0.0346(8) Uani 1 1 d . . . . .
H02N H 0.233034 0.513267 0.685569 0.041 Uiso 1 1 calc R U . . .
B02O B 0.1739(2) 0.4934(3) 0.12633(11) 0.0358(8) Uani 1 1 d . . . . .
H02O H 0.125064 0.461273 0.111784 0.043 Uiso 1 1 calc R U . . .
C62 C 0.0870(3) 0.8173(4) 0.37699(15) 0.0616(11) Uani 1 1 d . . . . .
H62A H 0.087067 0.776273 0.401051 0.092 Uiso 1 1 calc R U . . .
H62B H 0.044765 0.805910 0.359616 0.092 Uiso 1 1 calc R U . . .
H62C H 0.090160 0.887930 0.384526 0.092 Uiso 1 1 calc R U . . .
B02Q B 0.0381(2) 0.4258(3) 0.60766(13) 0.0375(8) Uani 1 1 d . . . . .
H02Q H -0.009446 0.404414 0.588343 0.045 Uiso 1 1 calc R U . . .
B02R B 0.3236(2) 0.4776(3) 0.14185(12) 0.0371(8) Uani 1 1 d . . . . .
H02R H 0.371443 0.435879 0.137582 0.045 Uiso 1 1 calc R U . . .
B02S B 0.2529(2) 0.4876(3) 0.10309(12) 0.0387(8) Uani 1 1 d . . . . .
H02S H 0.254956 0.451627 0.073145 0.046 Uiso 1 1 calc R U . . .
B02T B 0.1313(2) 0.3911(3) 0.68067(13) 0.0395(8) Uani 1 1 d . . . . .
H02T H 0.144002 0.346960 0.708796 0.047 Uiso 1 1 calc R U . . .
B02U B 0.1022(2) 0.5197(3) 0.68139(13) 0.0411(9) Uani 1 1 d . . . . .
H02U H 0.095885 0.559090 0.710162 0.049 Uiso 1 1 calc R U . . .
B02V B 0.0446(2) 0.5417(3) 0.63605(13) 0.0402(9) Uani 1 1 d . . . . .
H02V H 0.000978 0.595529 0.635250 0.048 Uiso 1 1 calc R U . . .
B02W B 0.0437(2) 0.4218(3) 0.66195(14) 0.0425(9) Uani 1 1 d . . . . .
H02W H -0.000521 0.398116 0.678028 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2550(4) 0.9149(3) 0.49366(13) 0.0752(17) Uani 1 1 d . . . . .
H61A H 0.233319 0.972626 0.479733 0.113 Uiso 1 1 calc R U . . .
H61B H 0.273690 0.934664 0.520600 0.113 Uiso 1 1 calc R U . . .
H61C H 0.221223 0.862020 0.495403 0.113 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
O3 C39 1.372(3) . ?
O3 C57 1.431(4) . ?
O2 C44 1.368(4) . ?
O2 C56 1.426(4) . ?
O8 C10 1.373(4) . ?
O8 C59 1.416(4) . ?
O4 C37 1.363(4) . ?
O4 C58 1.428(4) . ?
O1 C46 1.371(4) . ?
O1 C55 1.423(4) . ?
O5 C19 1.354(5) . ?
O5 C62 1.423(6) . ?
O6 C21 1.372(4) . ?
O6 C61 1.431(7) . ?
O7 C12 1.377(4) . ?
O7 C60 1.409(5) . ?
C3 C4 1.393(4) . ?
C3 C8 1.392(4) . ?
C3 C2 1.502(4) . ?
C49 C54 1.404(4) . ?
C49 C47 1.484(4) . ?
C49 C50 1.391(5) . ?
C40 C39 1.410(4) . ?
C40 C41 1.385(4) . ?
C40 C42 1.509(4) . ?
C52 C53 1.404(4) . ?
C52 C1 1.501(4) . ?
C52 C51 1.385(4) . ?
C48 H48 0.9300 . ?
C48 C43 1.379(5) . ?
C48 C47 1.404(4) . ?
C39 C38 1.386(4) . ?
C28 C25 1.497(4) . ?
C28 C29 1.730(4) . ?
C28 B02A 1.697(4) . ?
C28 B02B 1.698(4) . ?
C28 B02D 1.722(4) . ?
C28 B02E 1.737(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.385(5) . ?
C25 C26 1.394(5) . ?
C25 C24 1.395(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.397(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(5) . ?
C43 C44 1.402(4) . ?
C43 C42 1.518(4) . ?
C6 C9 1.487(5) . ?
C6 C7 1.397(5) . ?
C6 C5 1.402(5) . ?
C47 C46 1.395(4) . ?
C2 C1 1.725(4) . ?
C2 B02G 1.724(5) . ?
C2 B02J 1.725(5) . ?
C2 B02M 1.715(5) . ?
C2 B02N 1.718(5) . ?
C37 C36 1.402(4) . ?
C53 H53 0.9300 . ?
C9 C10 1.406(5) . ?
C9 C14 1.400(5) . ?
C7 H7 0.9300 . ?
C44 C45 1.390(5) . ?
C1 B02G 1.735(5) . ?
C1 B02I 1.715(5) . ?
C1 B02J 1.723(5) . ?
C1 B02Q 1.703(5) . ?
C30 C35 1.390(5) . ?
C30 C29 1.497(4) . ?
C30 C31 1.393(5) . ?
C41 H41 0.9300 . ?
C41 C36 1.402(5) . ?
C36 C33 1.478(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(5) . ?
C5 H5 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.382(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.378(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C51 H51 0.9300 . ?
C29 B02D 1.732(5) . ?
C29 B02E 1.720(5) . ?
C29 B02L 1.697(5) . ?
C29 B02R 1.720(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.407(5) . ?
C10 C11 1.390(5) . ?
C27 H27 0.9300 . ?
C27 C22 1.400(5) . ?
C18 C22 1.481(4) . ?
C18 C19 1.402(6) . ?
C18 C17 1.399(5) . ?
C22 C23 1.385(5) . ?
C33 C32 1.401(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.395(5) . ?
C19 C20 1.395(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.401(6) . ?
C16 C21 1.401(6) . ?
C16 C15 1.503(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(5) . ?
C13 C12 1.398(6) . ?
C13 C15 1.498(6) . ?
C12 C11 1.388(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C11 H11 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.384(5) . ?
C23 H23 0.9300 . ?
C32 H32 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
B02A H02A 1.1000 . ?
B02A B02B 1.772(5) . ?
B02A B02E 1.777(5) . ?
B02A B02F 1.773(5) . ?
B02A B02H 1.779(5) . ?
B02B H02B 1.1000 . ?
B02B B02D 1.772(5) . ?
B02B B02F 1.780(5) . ?
B02B B02O 1.779(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
B02D H02D 1.1000 . ?
B02D B02L 1.778(6) . ?
B02D B02O 1.766(5) . ?
B02E H02E 1.1000 . ?
B02E B02H 1.765(5) . ?
B02E B02R 1.772(5) . ?
B02F H02F 1.1000 . ?
B02F B02H 1.780(5) . ?
B02F B02O 1.790(5) . ?
B02F B02S 1.781(5) . ?
B02G H02G 1.1000 . ?
B02G B02I 1.770(5) . ?
B02G B02N 1.767(5) . ?
B02G B02T 1.761(5) . ?
B02H H02H 1.1000 . ?
B02H B02R 1.788(5) . ?
B02H B02S 1.781(5) . ?
B02I H02I 1.1000 . ?
B02I B02Q 1.786(6) . ?
B02I B02T 1.783(6) . ?
B02I B02W 1.782(6) . ?
B02J H02J 1.1000 . ?
B02J B02M 1.774(5) . ?
B02J B02Q 1.781(5) . ?
B02J B02V 1.772(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
B02L H02L 1.1000 . ?
B02L B02O 1.787(6) . ?
B02L B02R 1.773(6) . ?
B02L B02S 1.765(5) . ?
B02M H02M 1.1000 . ?
B02M B02N 1.776(6) . ?
B02M B02U 1.767(6) . ?
B02M B02V 1.766(5) . ?
B02N H02N 1.1000 . ?
B02N B02T 1.776(6) . ?
B02N B02U 1.765(6) . ?
B02O H02O 1.1000 . ?
B02O B02S 1.786(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
B02Q H02Q 1.1000 . ?
B02Q B02V 1.784(6) . ?
B02Q B02W 1.785(6) . ?
B02R H02R 1.1000 . ?
B02R B02S 1.777(6) . ?
B02S H02S 1.1000 . ?
B02T H02T 1.1000 . ?
B02T B02U 1.781(6) . ?
B02T B02W 1.791(6) . ?
B02U H02U 1.1000 . ?
B02U B02V 1.794(6) . ?
B02U B02W 1.787(6) . ?
B02V H02V 1.1000 . ?
B02V B02W 1.792(6) . ?
B02W H02W 1.1000 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 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
C39 O3 C57 117.7(2) . . ?
C44 O2 C56 118.4(3) . . ?
C10 O8 C59 118.0(3) . . ?
C37 O4 C58 118.6(2) . . ?
C46 O1 C55 118.3(3) . . ?
C19 O5 C62 118.3(3) . . ?
C21 O6 C61 116.8(4) . . ?
C12 O7 C60 118.3(3) . . ?
C4 C3 C2 122.7(3) . . ?
C8 C3 C4 117.8(3) . . ?
C8 C3 C2 119.5(3) . . ?
C54 C49 C47 118.9(3) . . ?
C50 C49 C54 117.4(3) . . ?
C50 C49 C47 123.7(3) . . ?
C39 C40 C42 121.0(3) . . ?
C41 C40 C39 116.6(3) . . ?
C41 C40 C42 122.2(3) . . ?
C53 C52 C1 120.1(3) . . ?
C51 C52 C53 118.2(3) . . ?
C51 C52 C1 121.6(3) . . ?
C43 C48 H48 117.9 . . ?
C43 C48 C47 124.2(3) . . ?
C47 C48 H48 117.9 . . ?
O3 C39 C40 115.2(3) . . ?
O3 C39 C38 123.5(3) . . ?
C38 C39 C40 121.3(3) . . ?
C25 C28 C29 118.0(2) . . ?
C25 C28 B02A 121.3(2) . . ?
C25 C28 B02B 122.8(3) . . ?
C25 C28 B02D 118.9(3) . . ?
C25 C28 B02E 116.8(2) . . ?
C29 C28 B02E 59.49(19) . . ?
B02A C28 C29 109.7(2) . . ?
B02A C28 B02B 62.93(19) . . ?
B02A C28 B02D 113.4(2) . . ?
B02A C28 B02E 62.30(19) . . ?
B02B C28 C29 110.2(2) . . ?
B02B C28 B02D 62.41(19) . . ?
B02B C28 B02E 113.3(2) . . ?
B02D C28 C29 60.22(19) . . ?
B02D C28 B02E 111.0(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C26 C25 C28 121.7(3) . . ?
C26 C25 C24 118.6(3) . . ?
C24 C25 C28 119.7(3) . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C48 C43 C44 117.1(3) . . ?
C48 C43 C42 119.9(3) . . ?
C44 C43 C42 122.9(3) . . ?
C7 C6 C9 118.6(3) . . ?
C7 C6 C5 117.6(3) . . ?
C5 C6 C9 123.8(3) . . ?
C48 C47 C49 119.2(3) . . ?
C46 C47 C49 124.0(3) . . ?
C46 C47 C48 116.8(3) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 B02G 118.5(3) . . ?
C3 C2 B02J 117.3(3) . . ?
C3 C2 B02M 122.5(3) . . ?
C3 C2 B02N 122.6(3) . . ?
C1 C2 B02J 59.91(19) . . ?
B02G C2 C1 60.41(18) . . ?
B02G C2 B02J 111.3(2) . . ?
B02M C2 C1 109.2(2) . . ?
B02M C2 B02G 112.2(3) . . ?
B02M C2 B02J 62.1(2) . . ?
B02M C2 B02N 62.3(2) . . ?
B02N C2 C1 109.8(2) . . ?
B02N C2 B02G 61.8(2) . . ?
B02N C2 B02J 113.0(3) . . ?
O4 C37 C38 122.9(3) . . ?
O4 C37 C36 116.5(3) . . ?
C38 C37 C36 120.6(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C10 C9 C6 124.0(3) . . ?
C14 C9 C6 118.8(3) . . ?
C14 C9 C10 117.1(3) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O2 C44 C43 115.7(3) . . ?
O2 C44 C45 123.5(3) . . ?
C45 C44 C43 120.8(3) . . ?
C52 C1 C2 119.3(2) . . ?
C52 C1 B02G 119.1(3) . . ?
C52 C1 B02I 121.3(3) . . ?
C52 C1 B02J 117.8(3) . . ?
C52 C1 B02Q 120.7(3) . . ?
C2 C1 B02G 59.78(18) . . ?
B02I C1 C2 109.7(2) . . ?
B02I C1 B02G 61.7(2) . . ?
B02I C1 B02J 113.6(3) . . ?
B02J C1 C2 60.06(19) . . ?
B02J C1 B02G 110.9(2) . . ?
B02Q C1 C2 110.2(2) . . ?
B02Q C1 B02G 112.9(3) . . ?
B02Q C1 B02I 63.0(2) . . ?
B02Q C1 B02J 62.6(2) . . ?
C35 C30 C29 119.7(3) . . ?
C35 C30 C31 118.1(3) . . ?
C31 C30 C29 122.2(3) . . ?
C40 C41 H41 117.8 . . ?
C40 C41 C36 124.3(3) . . ?
C36 C41 H41 117.8 . . ?
C37 C36 C41 117.0(3) . . ?
C37 C36 C33 123.7(3) . . ?
C41 C36 C33 119.3(3) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
O1 C46 C47 115.6(3) . . ?
O1 C46 C45 123.5(3) . . ?
C45 C46 C47 120.9(3) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 H50 119.4 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C40 C42 C43 115.8(3) . . ?
C40 C42 H42A 108.3 . . ?
C40 C42 H42B 108.3 . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C52 C51 H51 119.2 . . ?
C50 C51 C52 121.5(3) . . ?
C50 C51 H51 119.2 . . ?
C28 C29 B02D 59.68(19) . . ?
C30 C29 C28 117.2(3) . . ?
C30 C29 B02D 115.2(3) . . ?
C30 C29 B02E 119.9(3) . . ?
C30 C29 B02L 121.6(3) . . ?
C30 C29 B02R 124.1(3) . . ?
B02E C29 C28 60.47(19) . . ?
B02E C29 B02D 111.4(2) . . ?
B02E C29 B02R 62.0(2) . . ?
B02L C29 C28 109.5(2) . . ?
B02L C29 B02D 62.5(2) . . ?
B02L C29 B02E 112.6(2) . . ?
B02L C29 B02R 62.5(2) . . ?
B02R C29 C28 110.1(2) . . ?
B02R C29 B02D 113.5(2) . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C34 H34 119.2 . . ?
C35 C34 C33 121.7(3) . . ?
C33 C34 H34 119.2 . . ?
O8 C10 C9 116.2(3) . . ?
O8 C10 C11 122.9(3) . . ?
C11 C10 C9 120.9(3) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C22 C27 H27 119.8 . . ?
C19 C18 C22 123.6(3) . . ?
C17 C18 C22 119.1(3) . . ?
C17 C18 C19 117.2(3) . . ?
C27 C22 C18 123.3(3) . . ?
C23 C22 C27 117.8(3) . . ?
C23 C22 C18 118.9(3) . . ?
C34 C33 C36 120.2(3) . . ?
C32 C33 C36 123.0(3) . . ?
C32 C33 C34 116.8(3) . . ?
C9 C14 H14 118.1 . . ?
C13 C14 C9 123.8(4) . . ?
C13 C14 H14 118.1 . . ?
O5 C19 C18 115.9(3) . . ?
O5 C19 C20 123.2(4) . . ?
C20 C19 C18 121.0(4) . . ?
O3 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
O3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C18 C17 H17 117.8 . . ?
C16 C17 C18 124.3(4) . . ?
C16 C17 H17 117.8 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(4) . . ?
C21 C20 H20 120.5 . . ?
C17 C16 C21 116.3(4) . . ?
C17 C16 C15 121.2(4) . . ?
C21 C16 C15 122.4(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C14 C13 C12 116.3(3) . . ?
C14 C13 C15 123.6(4) . . ?
C12 C13 C15 120.0(3) . . ?
O6 C21 C20 123.7(4) . . ?
O6 C21 C16 114.1(4) . . ?
C16 C21 C20 122.1(3) . . ?
O7 C12 C13 115.1(4) . . ?
O7 C12 C11 122.6(4) . . ?
C11 C12 C13 122.3(3) . . ?
O2 C56 H56A 109.5 . . ?
O2 C56 H56B 109.5 . . ?
O2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
O1 C55 H55A 109.5 . . ?
O1 C55 H55B 109.5 . . ?
O1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.4 . . ?
O8 C59 H59A 109.5 . . ?
O8 C59 H59B 109.5 . . ?
O8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C28 B02A H02A 123.4 . . ?
C28 B02A B02B 58.55(18) . . ?
C28 B02A B02E 59.95(19) . . ?
C28 B02A B02F 105.8(2) . . ?
C28 B02A B02H 106.5(2) . . ?
B02B B02A H02A 121.6 . . ?
B02B B02A B02E 107.9(2) . . ?
B02B B02A B02F 60.3(2) . . ?
B02B B02A B02H 108.5(3) . . ?
B02E B02A H02A 121.7 . . ?
B02E B02A B02H 59.5(2) . . ?
B02F B02A H02A 122.3 . . ?
B02F B02A B02E 107.5(2) . . ?
B02F B02A B02H 60.2(2) . . ?
B02H B02A H02A 121.8 . . ?
C28 B02B B02A 58.52(18) . . ?
C28 B02B H02B 123.8 . . ?
C28 B02B B02D 59.47(18) . . ?
C28 B02B B02F 105.5(3) . . ?
C28 B02B B02O 106.1(3) . . ?
B02A B02B H02B 121.9 . . ?
B02A B02B B02F 59.9(2) . . ?
B02A B02B B02O 108.2(3) . . ?
B02D B02B B02A 107.5(3) . . ?
B02D B02B H02B 121.8 . . ?
B02D B02B B02F 107.7(3) . . ?
B02D B02B B02O 59.6(2) . . ?
B02F B02B H02B 122.2 . . ?
B02O B02B H02B 121.8 . . ?
B02O B02B B02F 60.4(2) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C13 C15 C16 115.7(3) . . ?
C13 C15 H15A 108.4 . . ?
C13 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C28 B02D C29 60.10(19) . . ?
C28 B02D B02B 58.12(18) . . ?
C28 B02D H02D 123.3 . . ?
C28 B02D B02L 106.2(3) . . ?
C28 B02D B02O 105.7(2) . . ?
C29 B02D B02B 106.7(2) . . ?
C29 B02D H02D 123.2 . . ?
C29 B02D B02L 57.8(2) . . ?
C29 B02D B02O 105.8(3) . . ?
B02B B02D H02D 121.8 . . ?
B02B B02D B02L 108.5(3) . . ?
B02L B02D H02D 122.1 . . ?
B02O B02D B02B 60.4(2) . . ?
B02O B02D H02D 122.4 . . ?
B02O B02D B02L 60.6(2) . . ?
C28 B02E B02A 57.75(19) . . ?
C28 B02E H02E 123.3 . . ?
C28 B02E B02H 105.4(2) . . ?
C28 B02E B02R 107.4(2) . . ?
C29 B02E C28 60.04(19) . . ?
C29 B02E B02A 106.5(2) . . ?
C29 B02E H02E 122.9 . . ?
C29 B02E B02H 106.2(2) . . ?
C29 B02E B02R 59.0(2) . . ?
B02A B02E H02E 122.0 . . ?
B02H B02E B02A 60.3(2) . . ?
B02H B02E H02E 122.6 . . ?
B02H B02E B02R 60.7(2) . . ?
B02R B02E B02A 109.2(2) . . ?
B02R B02E H02E 121.0 . . ?
B02A B02F B02B 59.83(19) . . ?
B02A B02F H02F 121.9 . . ?
B02A B02F B02H 60.1(2) . . ?
B02A B02F B02O 107.6(2) . . ?
B02A B02F B02S 107.7(2) . . ?
B02B B02F H02F 121.9 . . ?
B02B B02F B02H 108.1(2) . . ?
B02B B02F B02O 59.8(2) . . ?
B02B B02F B02S 107.7(3) . . ?
B02H B02F H02F 121.5 . . ?
B02H B02F B02O 108.1(2) . . ?
B02H B02F B02S 60.0(2) . . ?
B02O B02F H02F 121.8 . . ?
B02S B02F H02F 121.9 . . ?
B02S B02F B02O 60.0(2) . . ?
C2 B02G C1 59.81(18) . . ?
C2 B02G H02G 122.7 . . ?
C2 B02G B02I 107.1(3) . . ?
C2 B02G B02N 58.9(2) . . ?
C2 B02G B02T 106.5(3) . . ?
C1 B02G H02G 123.1 . . ?
C1 B02G B02I 58.6(2) . . ?
C1 B02G B02N 107.0(2) . . ?
C1 B02G B02T 106.2(3) . . ?
B02I B02G H02G 121.4 . . ?
B02N B02G H02G 121.5 . . ?
B02N B02G B02I 109.1(3) . . ?
B02T B02G H02G 122.2 . . ?
B02T B02G B02I 60.6(2) . . ?
B02T B02G B02N 60.4(2) . . ?
B02A B02H B02F 59.8(2) . . ?
B02A B02H H02H 121.7 . . ?
B02A B02H B02R 108.4(3) . . ?
B02A B02H B02S 107.5(3) . . ?
B02E B02H B02A 60.2(2) . . ?
B02E B02H B02F 107.7(3) . . ?
B02E B02H H02H 122.1 . . ?
B02E B02H B02R 59.8(2) . . ?
B02E B02H B02S 107.0(3) . . ?
B02F B02H H02H 121.6 . . ?
B02F B02H B02R 108.3(3) . . ?
B02F B02H B02S 60.0(2) . . ?
B02R B02H H02H 121.4 . . ?
B02S B02H H02H 122.3 . . ?
B02S B02H B02R 59.8(2) . . ?
C1 B02I B02G 59.70(19) . . ?
C1 B02I H02I 123.8 . . ?
C1 B02I B02Q 58.2(2) . . ?
C1 B02I B02T 106.2(3) . . ?
C1 B02I B02W 105.3(3) . . ?
B02G B02I H02I 122.0 . . ?
B02G B02I B02Q 107.3(3) . . ?
B02G B02I B02T 59.4(2) . . ?
B02G B02I B02W 107.3(3) . . ?
B02Q B02I H02I 121.9 . . ?
B02T B02I H02I 121.8 . . ?
B02T B02I B02Q 108.2(3) . . ?
B02T B02I B02W 60.3(2) . . ?
B02W B02I H02I 122.4 . . ?
B02W B02I B02Q 60.0(2) . . ?
C2 B02J H02J 122.9 . . ?
C2 B02J B02M 58.7(2) . . ?
C2 B02J B02Q 106.6(3) . . ?
C2 B02J B02V 105.7(3) . . ?
C1 B02J C2 60.03(18) . . ?
C1 B02J H02J 123.2 . . ?
C1 B02J B02M 106.6(3) . . ?
C1 B02J B02Q 58.1(2) . . ?
C1 B02J B02V 105.6(3) . . ?
B02M B02J H02J 122.0 . . ?
B02M B02J B02Q 108.1(3) . . ?
B02Q B02J H02J 122.0 . . ?
B02V B02J H02J 122.8 . . ?
B02V B02J B02M 59.7(2) . . ?
B02V B02J B02Q 60.3(2) . . ?
O7 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
O7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C29 B02L B02D 59.7(2) . . ?
C29 B02L H02L 123.3 . . ?
C29 B02L B02O 106.4(3) . . ?
C29 B02L B02R 59.4(2) . . ?
C29 B02L B02S 106.1(3) . . ?
B02D B02L H02L 121.7 . . ?
B02D B02L B02O 59.4(2) . . ?
B02O B02L H02L 121.8 . . ?
B02R B02L B02D 108.7(3) . . ?
B02R B02L H02L 120.8 . . ?
B02R B02L B02O 109.1(3) . . ?
B02S B02L B02D 107.6(3) . . ?
B02S B02L H02L 122.2 . . ?
B02S B02L B02O 60.4(2) . . ?
B02S B02L B02R 60.3(2) . . ?
C2 B02M B02J 59.3(2) . . ?
C2 B02M H02M 123.7 . . ?
C2 B02M B02N 58.9(2) . . ?
C2 B02M B02U 105.9(3) . . ?
C2 B02M B02V 106.5(3) . . ?
B02J B02M H02M 121.5 . . ?
B02J B02M B02N 108.0(3) . . ?
B02N B02M H02M 121.6 . . ?
B02U B02M B02J 108.6(3) . . ?
B02U B02M H02M 121.8 . . ?
B02U B02M B02N 59.8(2) . . ?
B02V B02M B02J 60.1(2) . . ?
B02V B02M H02M 121.3 . . ?
B02V B02M B02N 108.8(3) . . ?
B02V B02M B02U 61.0(2) . . ?
C2 B02N B02G 59.29(19) . . ?
C2 B02N B02M 58.8(2) . . ?
C2 B02N H02N 123.6 . . ?
C2 B02N B02T 106.2(3) . . ?
C2 B02N B02U 105.8(3) . . ?
B02G B02N B02M 107.3(3) . . ?
B02G B02N H02N 122.0 . . ?
B02G B02N B02T 59.6(2) . . ?
B02M B02N H02N 121.9 . . ?
B02M B02N B02T 108.1(3) . . ?
B02T B02N H02N 121.9 . . ?
B02U B02N B02G 107.6(3) . . ?
B02U B02N B02M 59.9(2) . . ?
B02U B02N H02N 122.1 . . ?
B02U B02N B02T 60.4(2) . . ?
B02B B02O B02F 59.8(2) . . ?
B02B B02O B02L 107.8(2) . . ?
B02B B02O H02O 121.7 . . ?
B02B B02O B02S 107.5(3) . . ?
B02D B02O B02B 60.0(2) . . ?
B02D B02O B02F 107.5(2) . . ?
B02D B02O B02L 60.0(2) . . ?
B02D B02O H02O 121.9 . . ?
B02D B02O B02S 107.2(3) . . ?
B02F B02O H02O 122.2 . . ?
B02L B02O B02F 107.1(3) . . ?
B02L B02O H02O 122.2 . . ?
B02S B02O B02F 59.7(2) . . ?
B02S B02O B02L 59.2(2) . . ?
B02S B02O H02O 122.3 . . ?
O5 C62 H62A 109.5 . . ?
O5 C62 H62B 109.5 . . ?
O5 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C1 B02Q B02I 58.8(2) . . ?
C1 B02Q B02J 59.2(2) . . ?
C1 B02Q H02Q 123.8 . . ?
C1 B02Q B02V 105.9(3) . . ?
C1 B02Q B02W 105.7(3) . . ?
B02I B02Q H02Q 121.8 . . ?
B02J B02Q B02I 107.5(3) . . ?
B02J B02Q H02Q 121.9 . . ?
B02J B02Q B02V 59.6(2) . . ?
B02J B02Q B02W 107.6(3) . . ?
B02V B02Q B02I 108.0(3) . . ?
B02V B02Q H02Q 122.1 . . ?
B02V B02Q B02W 60.3(2) . . ?
B02W B02Q B02I 59.9(2) . . ?
B02W B02Q H02Q 122.2 . . ?
C29 B02R B02E 59.0(2) . . ?
C29 B02R B02H 105.2(3) . . ?
C29 B02R B02L 58.1(2) . . ?
C29 B02R H02R 124.4 . . ?
C29 B02R B02S 104.6(3) . . ?
B02E B02R B02H 59.4(2) . . ?
B02E B02R B02L 106.6(3) . . ?
B02E B02R H02R 122.3 . . ?
B02E B02R B02S 106.8(3) . . ?
B02H B02R H02R 122.3 . . ?
B02L B02R B02H 107.3(3) . . ?
B02L B02R H02R 122.4 . . ?
B02L B02R B02S 59.6(2) . . ?
B02S B02R B02H 59.9(2) . . ?
B02S B02R H02R 122.8 . . ?
B02F B02S B02O 60.2(2) . . ?
B02F B02S H02S 121.4 . . ?
B02H B02S B02F 60.0(2) . . ?
B02H B02S B02O 108.3(3) . . ?
B02H B02S H02S 121.8 . . ?
B02L B02S B02F 108.4(3) . . ?
B02L B02S B02H 108.0(3) . . ?
B02L B02S B02O 60.4(2) . . ?
B02L B02S B02R 60.1(2) . . ?
B02L B02S H02S 121.6 . . ?
B02O B02S H02S 121.2 . . ?
B02R B02S B02F 108.8(3) . . ?
B02R B02S B02H 60.3(2) . . ?
B02R B02S B02O 108.9(3) . . ?
B02R B02S H02S 121.1 . . ?
B02G B02T B02I 59.9(2) . . ?
B02G B02T B02N 60.0(2) . . ?
B02G B02T H02T 122.2 . . ?
B02G B02T B02U 107.2(3) . . ?
B02G B02T B02W 107.3(3) . . ?
B02I B02T H02T 121.6 . . ?
B02I B02T B02W 59.8(2) . . ?
B02N B02T B02I 108.2(3) . . ?
B02N B02T H02T 121.8 . . ?
B02N B02T B02U 59.5(2) . . ?
B02N B02T B02W 107.7(3) . . ?
B02U B02T B02I 107.9(3) . . ?
B02U B02T H02T 122.1 . . ?
B02U B02T B02W 60.0(2) . . ?
B02W B02T H02T 122.0 . . ?
B02M B02U B02T 108.2(3) . . ?
B02M B02U H02U 121.8 . . ?
B02M B02U B02V 59.5(2) . . ?
B02M B02U B02W 107.8(3) . . ?
B02N B02U B02M 60.4(2) . . ?
B02N B02U B02T 60.1(2) . . ?
B02N B02U H02U 121.5 . . ?
B02N B02U B02V 108.0(3) . . ?
B02N B02U B02W 108.3(3) . . ?
B02T B02U H02U 121.5 . . ?
B02T B02U B02V 108.2(3) . . ?
B02T B02U B02W 60.3(2) . . ?
B02V B02U H02U 121.9 . . ?
B02W B02U H02U 121.6 . . ?
B02W B02U B02V 60.1(2) . . ?
B02J B02V B02Q 60.1(2) . . ?
B02J B02V B02U 107.5(3) . . ?
B02J B02V H02V 121.8 . . ?
B02J B02V B02W 107.7(3) . . ?
B02M B02V B02J 60.2(2) . . ?
B02M B02V B02Q 108.3(3) . . ?
B02M B02V B02U 59.5(2) . . ?
B02M B02V H02V 121.7 . . ?
B02M B02V B02W 107.6(3) . . ?
B02Q B02V B02U 107.7(3) . . ?
B02Q B02V H02V 121.6 . . ?
B02Q B02V B02W 59.9(2) . . ?
B02U B02V H02V 122.2 . . ?
B02W B02V B02U 59.8(2) . . ?
B02W B02V H02V 122.0 . . ?
B02I B02W B02Q 60.1(2) . . ?
B02I B02W B02T 59.8(2) . . ?
B02I B02W B02U 107.6(3) . . ?
B02I B02W B02V 107.8(3) . . ?
B02I B02W H02W 121.9 . . ?
B02Q B02W B02T 107.9(3) . . ?
B02Q B02W B02U 108.0(3) . . ?
B02Q B02W B02V 59.9(2) . . ?
B02Q B02W H02W 121.7 . . ?
B02T B02W B02V 107.8(3) . . ?
B02T B02W H02W 121.9 . . ?
B02U B02W B02T 59.7(2) . . ?
B02U B02W B02V 60.2(2) . . ?
B02U B02W H02W 121.9 . . ?
B02V B02W H02W 121.8 . . ?
O6 C61 H61A 109.5 . . ?
O6 C61 H61B 109.5 . . ?
O6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
O3 C39 C38 C37 178.5(3) . . . . ?
O2 C44 C45 C46 179.9(3) . . . . ?
O8 C10 C11 C12 -177.7(3) . . . . ?
O4 C37 C36 C41 179.3(3) . . . . ?
O4 C37 C36 C33 2.5(5) . . . . ?
O5 C19 C20 C21 -176.9(3) . . . . ?
O7 C12 C11 C10 177.8(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C3 C8 C7 C6 1.6(5) . . . . ?
C3 C2 C1 C52 0.1(4) . . . . ?
C3 C2 C1 B02G 108.6(3) . . . . ?
C3 C2 C1 B02I 146.4(3) . . . . ?
C3 C2 C1 B02J -107.0(3) . . . . ?
C3 C2 C1 B02Q -146.0(3) . . . . ?
C3 C2 B02G C1 -107.9(3) . . . . ?
C3 C2 B02G B02I -143.7(3) . . . . ?
C3 C2 B02G B02N 113.9(3) . . . . ?
C3 C2 B02G B02T 152.6(3) . . . . ?
C3 C2 B02J C1 108.2(3) . . . . ?
C3 C2 B02J B02M -114.3(3) . . . . ?
C3 C2 B02J B02Q 144.3(3) . . . . ?
C3 C2 B02J B02V -152.6(3) . . . . ?
C3 C2 B02M B02J 106.1(3) . . . . ?
C3 C2 B02M B02N -112.8(3) . . . . ?
C3 C2 B02M B02U -151.4(3) . . . . ?
C3 C2 B02M B02V 144.8(3) . . . . ?
C3 C2 B02N B02G -107.4(3) . . . . ?
C3 C2 B02N B02M 112.6(3) . . . . ?
C3 C2 B02N B02T -145.7(3) . . . . ?
C3 C2 B02N B02U 151.2(3) . . . . ?
C49 C54 C53 C52 -0.1(5) . . . . ?
C49 C47 C46 O1 -1.9(5) . . . . ?
C49 C47 C46 C45 -179.9(3) . . . . ?
C49 C50 C51 C52 -1.2(5) . . . . ?
C40 C39 C38 C37 -1.4(5) . . . . ?
C40 C41 C36 C37 -1.9(5) . . . . ?
C40 C41 C36 C33 175.1(3) . . . . ?
C52 C1 B02G C2 108.9(3) . . . . ?
C52 C1 B02G B02I -112.1(3) . . . . ?
C52 C1 B02G B02N 145.5(3) . . . . ?
C52 C1 B02G B02T -151.1(3) . . . . ?
C52 C1 B02I B02G 108.6(3) . . . . ?
C52 C1 B02I B02Q -111.2(3) . . . . ?
C52 C1 B02I B02T 147.1(3) . . . . ?
C52 C1 B02I B02W -150.0(3) . . . . ?
C52 C1 B02J C2 -109.5(3) . . . . ?
C52 C1 B02J B02M -146.6(3) . . . . ?
C52 C1 B02J B02Q 112.2(3) . . . . ?
C52 C1 B02J B02V 151.0(3) . . . . ?
C52 C1 B02Q B02I 112.0(3) . . . . ?
C52 C1 B02Q B02J -107.6(3) . . . . ?
C52 C1 B02Q B02V -146.2(3) . . . . ?
C52 C1 B02Q B02W 150.9(3) . . . . ?
C48 C43 C44 O2 178.7(3) . . . . ?
C48 C43 C44 C45 -2.2(5) . . . . ?
C48 C43 C42 C40 -90.7(4) . . . . ?
C48 C47 C46 O1 176.3(3) . . . . ?
C48 C47 C46 C45 -1.7(5) . . . . ?
C39 C40 C41 C36 1.8(5) . . . . ?
C39 C40 C42 C43 147.2(3) . . . . ?
C39 C38 C37 O4 -177.6(3) . . . . ?
C39 C38 C37 C36 1.2(5) . . . . ?
C28 C25 C26 C27 176.9(3) . . . . ?
C28 C25 C24 C23 -176.4(4) . . . . ?
C28 C29 B02D B02B 36.1(2) . . . . ?
C28 C29 B02D B02L 137.9(2) . . . . ?
C28 C29 B02D B02O 99.3(3) . . . . ?
C28 C29 B02E B02A -35.6(2) . . . . ?
C28 C29 B02E B02H -98.7(3) . . . . ?
C28 C29 B02E B02R -138.4(2) . . . . ?
C28 C29 B02L B02D -37.9(2) . . . . ?
C28 C29 B02L B02O 0.2(3) . . . . ?
C28 C29 B02L B02R 103.1(3) . . . . ?
C28 C29 B02L B02S 63.4(3) . . . . ?
C28 C29 B02R B02E 37.9(2) . . . . ?
C28 C29 B02R B02H -0.9(3) . . . . ?
C28 C29 B02R B02L -102.2(3) . . . . ?
C28 C29 B02R B02S -63.2(3) . . . . ?
C28 B02A B02B B02D -35.2(2) . . . . ?
C28 B02A B02B B02F -135.8(3) . . . . ?
C28 B02A B02B B02O -98.2(3) . . . . ?
C28 B02A B02E C29 36.6(2) . . . . ?
C28 B02A B02E B02H 136.2(3) . . . . ?
C28 B02A B02E B02R 98.9(3) . . . . ?
C28 B02A B02F B02B 38.2(2) . . . . ?
C28 B02A B02F B02H -100.3(3) . . . . ?
C28 B02A B02F B02O 0.9(3) . . . . ?
C28 B02A B02F B02S -62.4(3) . . . . ?
C28 B02A B02H B02E -38.7(2) . . . . ?
C28 B02A B02H B02F 99.1(2) . . . . ?
C28 B02A B02H B02R -1.9(3) . . . . ?
C28 B02A B02H B02S 61.3(3) . . . . ?
C28 B02B B02D C29 -37.0(2) . . . . ?
C28 B02B B02D B02L -97.9(3) . . . . ?
C28 B02B B02D B02O -136.0(3) . . . . ?
C28 B02B B02F B02A -38.1(2) . . . . ?
C28 B02B B02F B02H -0.9(3) . . . . ?
C28 B02B B02F B02O 100.0(3) . . . . ?
C28 B02B B02F B02S 62.5(3) . . . . ?
C28 B02B B02O B02D 38.5(2) . . . . ?
C28 B02B B02O B02F -99.0(3) . . . . ?
C28 B02B B02O B02L 0.8(3) . . . . ?
C28 B02B B02O B02S -61.6(3) . . . . ?
C28 B02D B02L C29 37.3(2) . . . . ?
C28 B02D B02L B02O -99.2(3) . . . . ?
C28 B02D B02L B02R 2.4(3) . . . . ?
C28 B02D B02L B02S -61.4(3) . . . . ?
C28 B02D B02O B02B -37.8(2) . . . . ?
C28 B02D B02O B02F 0.0(4) . . . . ?
C28 B02D B02O B02L 100.0(3) . . . . ?
C28 B02D B02O B02S 62.9(3) . . . . ?
C28 B02E B02H B02A 37.4(2) . . . . ?
C28 B02E B02H B02F -0.2(3) . . . . ?
C28 B02E B02H B02R -101.6(3) . . . . ?
C28 B02E B02H B02S -63.4(3) . . . . ?
C28 B02E B02R C29 -37.0(2) . . . . ?
C28 B02E B02R B02H 98.3(3) . . . . ?
C28 B02E B02R B02L -2.4(3) . . . . ?
C28 B02E B02R B02S 60.1(3) . . . . ?
C4 C3 C8 C7 -1.3(5) . . . . ?
C4 C3 C2 C1 -70.7(4) . . . . ?
C4 C3 C2 B02G -1.0(4) . . . . ?
C4 C3 C2 B02J -139.3(3) . . . . ?
C4 C3 C2 B02M 147.9(3) . . . . ?
C4 C3 C2 B02N 72.1(4) . . . . ?
C54 C49 C47 C48 -40.3(4) . . . . ?
C54 C49 C47 C46 137.9(3) . . . . ?
C54 C49 C50 C51 2.0(5) . . . . ?
C25 C28 C29 C30 4.4(4) . . . . ?
C25 C28 C29 B02D 109.1(3) . . . . ?
C25 C28 C29 B02E -106.2(3) . . . . ?
C25 C28 C29 B02L 148.3(3) . . . . ?
C25 C28 C29 B02R -144.8(3) . . . . ?
C25 C28 B02A B02B -113.6(3) . . . . ?
C25 C28 B02A B02E 106.0(3) . . . . ?
C25 C28 B02A B02F -152.6(3) . . . . ?
C25 C28 B02A B02H 144.5(3) . . . . ?
C25 C28 B02B B02A 111.4(3) . . . . ?
C25 C28 B02B B02D -108.2(3) . . . . ?
C25 C28 B02B B02F 150.1(3) . . . . ?
C25 C28 B02B B02O -146.8(3) . . . . ?
C25 C28 B02D C29 -107.5(3) . . . . ?
C25 C28 B02D B02B 114.1(3) . . . . ?
C25 C28 B02D B02L -143.8(3) . . . . ?
C25 C28 B02D B02O 153.0(3) . . . . ?
C25 C28 B02E C29 108.2(3) . . . . ?
C25 C28 B02E B02A -113.1(3) . . . . ?
C25 C28 B02E B02H -151.7(3) . . . . ?
C25 C28 B02E B02R 144.8(3) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C25 C24 C23 C22 -1.3(7) . . . . ?
C38 C37 C36 C41 0.4(5) . . . . ?
C38 C37 C36 C33 -176.5(3) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
C8 C3 C2 C1 111.5(3) . . . . ?
C8 C3 C2 B02G -178.8(3) . . . . ?
C8 C3 C2 B02J 42.9(4) . . . . ?
C8 C3 C2 B02M -29.9(4) . . . . ?
C8 C3 C2 B02N -105.7(3) . . . . ?
C43 C48 C47 C49 178.7(3) . . . . ?
C43 C48 C47 C46 0.4(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C6 C9 C10 O8 4.6(5) . . . . ?
C6 C9 C10 C11 -173.7(3) . . . . ?
C6 C9 C14 C13 172.5(3) . . . . ?
C47 C49 C54 C53 177.2(3) . . . . ?
C47 C49 C50 C51 -176.5(3) . . . . ?
C47 C48 C43 C44 1.6(5) . . . . ?
C47 C48 C43 C42 -176.1(3) . . . . ?
C2 C3 C4 C5 -177.6(3) . . . . ?
C2 C3 C8 C7 176.6(3) . . . . ?
C2 C1 B02G B02I 139.1(3) . . . . ?
C2 C1 B02G B02N 36.6(2) . . . . ?
C2 C1 B02G B02T 100.0(3) . . . . ?
C2 C1 B02I B02G -37.0(2) . . . . ?
C2 C1 B02I B02Q 103.3(3) . . . . ?
C2 C1 B02I B02T 1.5(3) . . . . ?
C2 C1 B02I B02W 64.4(3) . . . . ?
C2 C1 B02J B02M -37.0(2) . . . . ?
C2 C1 B02J B02Q -138.3(3) . . . . ?
C2 C1 B02J B02V -99.4(3) . . . . ?
C2 C1 B02Q B02I -102.4(3) . . . . ?
C2 C1 B02Q B02J 37.9(2) . . . . ?
C2 C1 B02Q B02V -0.7(3) . . . . ?
C2 C1 B02Q B02W -63.6(3) . . . . ?
C2 B02G B02I C1 36.4(2) . . . . ?
C2 B02G B02I B02Q 1.6(3) . . . . ?
C2 B02G B02I B02T -99.7(3) . . . . ?
C2 B02G B02I B02W -61.5(3) . . . . ?
C2 B02G B02N B02M 35.2(2) . . . . ?
C2 B02G B02N B02T 136.4(3) . . . . ?
C2 B02G B02N B02U 98.3(3) . . . . ?
C2 B02G B02T B02I 100.7(3) . . . . ?
C2 B02G B02T B02N -38.0(2) . . . . ?
C2 B02G B02T B02U -0.4(3) . . . . ?
C2 B02G B02T B02W 62.8(3) . . . . ?
C2 B02J B02M B02N -34.5(2) . . . . ?
C2 B02J B02M B02U -97.8(3) . . . . ?
C2 B02J B02M B02V -136.3(3) . . . . ?
C2 B02J B02Q C1 -37.0(2) . . . . ?
C2 B02J B02Q B02I -2.0(4) . . . . ?
C2 B02J B02Q B02V 98.9(3) . . . . ?
C2 B02J B02Q B02W 61.1(3) . . . . ?
C2 B02J B02V B02M 37.8(2) . . . . ?
C2 B02J B02V B02Q -100.4(3) . . . . ?
C2 B02J B02V B02U 0.3(4) . . . . ?
C2 B02J B02V B02W -62.7(3) . . . . ?
C2 B02M B02N B02G -35.4(2) . . . . ?
C2 B02M B02N B02T -98.3(3) . . . . ?
C2 B02M B02N B02U -136.1(3) . . . . ?
C2 B02M B02U B02N 38.1(2) . . . . ?
C2 B02M B02U B02T 0.5(4) . . . . ?
C2 B02M B02U B02V -100.3(3) . . . . ?
C2 B02M B02U B02W -63.3(3) . . . . ?
C2 B02M B02V B02J -38.3(2) . . . . ?
C2 B02M B02V B02Q -0.9(4) . . . . ?
C2 B02M B02V B02U 99.3(3) . . . . ?
C2 B02M B02V B02W 62.4(3) . . . . ?
C2 B02N B02T B02G 38.1(2) . . . . ?
C2 B02N B02T B02I 1.2(3) . . . . ?
C2 B02N B02T B02U -99.3(3) . . . . ?
C2 B02N B02T B02W -62.1(3) . . . . ?
C2 B02N B02U B02M -38.0(2) . . . . ?
C2 B02N B02U B02T 99.9(3) . . . . ?
C2 B02N B02U B02V -1.1(4) . . . . ?
C2 B02N B02U B02W 62.4(3) . . . . ?
C37 C36 C33 C34 143.3(4) . . . . ?
C37 C36 C33 C32 -37.2(6) . . . . ?
C53 C52 C1 C2 89.7(3) . . . . ?
C53 C52 C1 B02G 20.1(4) . . . . ?
C53 C52 C1 B02I -52.7(4) . . . . ?
C53 C52 C1 B02J 159.1(3) . . . . ?
C53 C52 C1 B02Q -127.8(3) . . . . ?
C53 C52 C51 C50 -0.4(5) . . . . ?
C9 C6 C7 C8 -179.7(3) . . . . ?
C9 C6 C5 C4 178.5(3) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C9 C14 C13 C12 2.2(6) . . . . ?
C9 C14 C13 C15 -174.8(4) . . . . ?
C7 C6 C9 C10 139.2(4) . . . . ?
C7 C6 C9 C14 -37.3(4) . . . . ?
C7 C6 C5 C4 -0.5(5) . . . . ?
C44 C43 C42 C40 91.7(4) . . . . ?
C44 C45 C46 O1 -176.8(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C1 C52 C53 C54 177.9(3) . . . . ?
C1 C52 C51 C50 -177.3(3) . . . . ?
C1 C2 B02G B02I -35.8(2) . . . . ?
C1 C2 B02G B02N -138.2(3) . . . . ?
C1 C2 B02G B02T -99.5(3) . . . . ?
C1 C2 B02J B02M 137.5(3) . . . . ?
C1 C2 B02J B02Q 36.1(2) . . . . ?
C1 C2 B02J B02V 99.2(3) . . . . ?
C1 C2 B02M B02J -38.2(2) . . . . ?
C1 C2 B02M B02N 102.8(3) . . . . ?
C1 C2 B02M B02U 64.3(3) . . . . ?
C1 C2 B02M B02V 0.4(3) . . . . ?
C1 C2 B02N B02G 38.0(2) . . . . ?
C1 C2 B02N B02M -101.9(3) . . . . ?
C1 C2 B02N B02T -0.3(3) . . . . ?
C1 C2 B02N B02U -63.3(3) . . . . ?
C1 B02G B02I B02Q -34.7(2) . . . . ?
C1 B02G B02I B02T -136.0(3) . . . . ?
C1 B02G B02I B02W -97.9(3) . . . . ?
C1 B02G B02N C2 -37.0(2) . . . . ?
C1 B02G B02N B02M -1.8(3) . . . . ?
C1 B02G B02N B02T 99.4(3) . . . . ?
C1 B02G B02N B02U 61.3(3) . . . . ?
C1 B02G B02T B02I 38.1(2) . . . . ?
C1 B02G B02T B02N -100.6(3) . . . . ?
C1 B02G B02T B02U -63.0(3) . . . . ?
C1 B02G B02T B02W 0.2(3) . . . . ?
C1 B02I B02Q B02J -35.1(2) . . . . ?
C1 B02I B02Q B02V -98.0(3) . . . . ?
C1 B02I B02Q B02W -135.7(3) . . . . ?
C1 B02I B02T B02G -38.6(2) . . . . ?
C1 B02I B02T B02N -1.7(4) . . . . ?
C1 B02I B02T B02U 61.3(3) . . . . ?
C1 B02I B02T B02W 98.6(3) . . . . ?
C1 B02I B02W B02Q 37.9(2) . . . . ?
C1 B02I B02W B02T -100.2(3) . . . . ?
C1 B02I B02W B02U -63.0(3) . . . . ?
C1 B02I B02W B02V 0.5(4) . . . . ?
C1 B02J B02M C2 37.6(2) . . . . ?
C1 B02J B02M B02N 3.1(3) . . . . ?
C1 B02J B02M B02U -60.2(3) . . . . ?
C1 B02J B02M B02V -98.6(3) . . . . ?
C1 B02J B02Q B02I 34.9(2) . . . . ?
C1 B02J B02Q B02V 135.9(3) . . . . ?
C1 B02J B02Q B02W 98.1(3) . . . . ?
C1 B02J B02V B02M 100.4(3) . . . . ?
C1 B02J B02V B02Q -37.8(2) . . . . ?
C1 B02J B02V B02U 62.9(3) . . . . ?
C1 B02J B02V B02W -0.1(3) . . . . ?
C1 B02Q B02V B02J 38.4(2) . . . . ?
C1 B02Q B02V B02M 1.0(4) . . . . ?
C1 B02Q B02V B02U -62.0(3) . . . . ?
C1 B02Q B02V B02W -99.2(3) . . . . ?
C1 B02Q B02W B02I -38.3(2) . . . . ?
C1 B02Q B02W B02T -1.0(4) . . . . ?
C1 B02Q B02W B02U 62.1(3) . . . . ?
C1 B02Q B02W B02V 99.6(3) . . . . ?
C30 C35 C34 C33 1.7(6) . . . . ?
C30 C29 B02D C28 108.1(3) . . . . ?
C30 C29 B02D B02B 144.2(3) . . . . ?
C30 C29 B02D B02L -114.0(3) . . . . ?
C30 C29 B02D B02O -152.6(3) . . . . ?
C30 C29 B02E C28 -106.3(3) . . . . ?
C30 C29 B02E B02A -141.9(3) . . . . ?
C30 C29 B02E B02H 155.0(3) . . . . ?
C30 C29 B02E B02R 115.2(3) . . . . ?
C30 C29 B02L B02D 104.0(3) . . . . ?
C30 C29 B02L B02O 142.2(3) . . . . ?
C30 C29 B02L B02R -114.9(4) . . . . ?
C30 C29 B02L B02S -154.6(3) . . . . ?
C30 C29 B02R B02E -108.8(3) . . . . ?
C30 C29 B02R B02H -147.6(3) . . . . ?
C30 C29 B02R B02L 111.1(3) . . . . ?
C30 C29 B02R B02S 150.1(3) . . . . ?
C30 C31 C32 C33 1.7(7) . . . . ?
C41 C40 C39 O3 -180.0(3) . . . . ?
C41 C40 C39 C38 0.0(5) . . . . ?
C41 C40 C42 C43 -37.6(5) . . . . ?
C41 C36 C33 C34 -33.5(5) . . . . ?
C41 C36 C33 C32 146.0(4) . . . . ?
C36 C33 C32 C31 178.1(4) . . . . ?
C5 C6 C9 C10 -39.8(5) . . . . ?
C5 C6 C9 C14 143.8(3) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C50 C49 C54 C53 -1.4(5) . . . . ?
C50 C49 C47 C48 138.2(3) . . . . ?
C50 C49 C47 C46 -43.6(5) . . . . ?
C35 C30 C29 C28 116.2(3) . . . . ?
C35 C30 C29 B02D 48.9(4) . . . . ?
C35 C30 C29 B02E -173.9(3) . . . . ?
C35 C30 C29 B02L -23.0(5) . . . . ?
C35 C30 C29 B02R -99.3(4) . . . . ?
C35 C30 C31 C32 0.8(6) . . . . ?
C35 C34 C33 C36 -179.7(4) . . . . ?
C35 C34 C33 C32 0.7(6) . . . . ?
C42 C40 C39 O3 -4.5(5) . . . . ?
C42 C40 C39 C38 175.4(3) . . . . ?
C42 C40 C41 C36 -173.7(3) . . . . ?
C42 C43 C44 O2 -3.6(4) . . . . ?
C42 C43 C44 C45 175.4(3) . . . . ?
C26 C25 C24 C23 4.1(6) . . . . ?
C26 C27 C22 C18 -175.1(4) . . . . ?
C26 C27 C22 C23 2.6(6) . . . . ?
C51 C52 C53 C54 1.0(5) . . . . ?
C51 C52 C1 C2 -93.5(3) . . . . ?
C51 C52 C1 B02G -163.1(3) . . . . ?
C51 C52 C1 B02I 124.1(3) . . . . ?
C51 C52 C1 B02J -24.1(4) . . . . ?
C51 C52 C1 B02Q 49.0(4) . . . . ?
C29 C28 C25 C26 -84.3(4) . . . . ?
C29 C28 C25 C24 96.2(4) . . . . ?
C29 C28 B02A B02B 103.2(2) . . . . ?
C29 C28 B02A B02E -37.2(2) . . . . ?
C29 C28 B02A B02F 64.2(3) . . . . ?
C29 C28 B02A B02H 1.3(3) . . . . ?
C29 C28 B02B B02A -102.5(3) . . . . ?
C29 C28 B02B B02D 37.9(2) . . . . ?
C29 C28 B02B B02F -63.7(3) . . . . ?
C29 C28 B02B B02O -0.7(3) . . . . ?
C29 C28 B02D B02B -138.3(3) . . . . ?
C29 C28 B02D B02L -36.2(2) . . . . ?
C29 C28 B02D B02O -99.5(3) . . . . ?
C29 C28 B02E B02A 138.7(2) . . . . ?
C29 C28 B02E B02H 100.1(3) . . . . ?
C29 C28 B02E B02R 36.6(2) . . . . ?
C29 C30 C35 C34 179.3(3) . . . . ?
C29 C30 C31 C32 179.0(4) . . . . ?
C29 B02D B02L B02O -136.5(3) . . . . ?
C29 B02D B02L B02R -34.9(2) . . . . ?
C29 B02D B02L B02S -98.7(3) . . . . ?
C29 B02D B02O B02B -100.5(3) . . . . ?
C29 B02D B02O B02F -62.7(3) . . . . ?
C29 B02D B02O B02L 37.3(2) . . . . ?
C29 B02D B02O B02S 0.2(3) . . . . ?
C29 B02E B02H B02A 100.0(3) . . . . ?
C29 B02E B02H B02F 62.4(3) . . . . ?
C29 B02E B02H B02R -38.9(3) . . . . ?
C29 B02E B02H B02S -0.8(3) . . . . ?
C29 B02E B02R B02H 135.3(3) . . . . ?
C29 B02E B02R B02L 34.6(2) . . . . ?
C29 B02E B02R B02S 97.2(3) . . . . ?
C29 B02L B02O B02B -0.7(4) . . . . ?
C29 B02L B02O B02D -38.3(2) . . . . ?
C29 B02L B02O B02F 62.3(3) . . . . ?
C29 B02L B02O B02S 99.5(3) . . . . ?
C29 B02L B02R B02E -35.0(2) . . . . ?
C29 B02L B02R B02H -97.4(3) . . . . ?
C29 B02L B02R B02S -135.1(3) . . . . ?
C29 B02L B02S B02F -62.3(3) . . . . ?
C29 B02L B02S B02H 1.2(4) . . . . ?
C29 B02L B02S B02O -100.0(3) . . . . ?
C29 B02L B02S B02R 39.2(3) . . . . ?
C29 B02R B02S B02F 62.7(3) . . . . ?
C29 B02R B02S B02H 99.4(3) . . . . ?
C29 B02R B02S B02L -38.3(2) . . . . ?
C29 B02R B02S B02O -1.4(3) . . . . ?
C58 O4 C37 C38 -7.5(5) . . . . ?
C58 O4 C37 C36 173.6(3) . . . . ?
C34 C33 C32 C31 -2.4(6) . . . . ?
C10 C9 C14 C13 -4.2(6) . . . . ?
C27 C22 C23 C24 -2.1(6) . . . . ?
C18 C22 C23 C24 175.7(4) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C18 C17 C16 C21 -1.2(5) . . . . ?
C18 C17 C16 C15 -178.2(3) . . . . ?
C22 C18 C19 O5 1.8(5) . . . . ?
C22 C18 C19 C20 -176.7(3) . . . . ?
C22 C18 C17 C16 176.7(3) . . . . ?
C14 C9 C10 O8 -178.9(3) . . . . ?
C14 C9 C10 C11 2.8(5) . . . . ?
C14 C13 C12 O7 -179.1(4) . . . . ?
C14 C13 C12 C11 1.3(6) . . . . ?
C14 C13 C15 C16 -15.9(6) . . . . ?
C19 C18 C22 C27 -47.4(5) . . . . ?
C19 C18 C22 C23 134.9(4) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
C19 C20 C21 O6 176.9(3) . . . . ?
C19 C20 C21 C16 -3.6(5) . . . . ?
C57 O3 C39 C40 173.3(3) . . . . ?
C57 O3 C39 C38 -6.6(5) . . . . ?
C17 C18 C22 C27 135.3(4) . . . . ?
C17 C18 C22 C23 -42.4(5) . . . . ?
C17 C18 C19 O5 179.1(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C17 C16 C21 O6 -177.0(3) . . . . ?
C17 C16 C21 C20 3.4(5) . . . . ?
C17 C16 C15 C13 -110.8(4) . . . . ?
C24 C25 C26 C27 -3.6(5) . . . . ?
C13 C12 C11 C10 -2.6(6) . . . . ?
C21 C16 C15 C13 72.4(5) . . . . ?
C12 C13 C15 C16 167.1(4) . . . . ?
C56 O2 C44 C43 178.3(3) . . . . ?
C56 O2 C44 C45 -0.7(5) . . . . ?
C55 O1 C46 C47 -173.8(3) . . . . ?
C55 O1 C46 C45 4.2(5) . . . . ?
C31 C30 C35 C34 -2.5(6) . . . . ?
C31 C30 C29 C28 -62.0(5) . . . . ?
C31 C30 C29 B02D -129.3(4) . . . . ?
C31 C30 C29 B02E 7.9(5) . . . . ?
C31 C30 C29 B02L 158.8(4) . . . . ?
C31 C30 C29 B02R 82.6(5) . . . . ?
C59 O8 C10 C9 -179.3(3) . . . . ?
C59 O8 C10 C11 -1.0(5) . . . . ?
B02A C28 C25 C26 135.4(3) . . . . ?
B02A C28 C25 C24 -44.1(4) . . . . ?
B02A C28 C29 C30 149.0(3) . . . . ?
B02A C28 C29 B02D -106.3(2) . . . . ?
B02A C28 C29 B02E 38.4(2) . . . . ?
B02A C28 C29 B02L -67.2(3) . . . . ?
B02A C28 C29 B02R -0.2(3) . . . . ?
B02A C28 B02B B02D 140.4(3) . . . . ?
B02A C28 B02B B02F 38.7(2) . . . . ?
B02A C28 B02B B02O 101.8(3) . . . . ?
B02A C28 B02D C29 100.1(3) . . . . ?
B02A C28 B02D B02B -38.2(3) . . . . ?
B02A C28 B02D B02L 63.9(3) . . . . ?
B02A C28 B02D B02O 0.6(4) . . . . ?
B02A C28 B02E C29 -138.7(2) . . . . ?
B02A C28 B02E B02H -38.6(2) . . . . ?
B02A C28 B02E B02R -102.1(3) . . . . ?
B02A B02B B02D C28 34.8(2) . . . . ?
B02A B02B B02D C29 -2.2(3) . . . . ?
B02A B02B B02D B02L -63.1(3) . . . . ?
B02A B02B B02D B02O -101.2(3) . . . . ?
B02A B02B B02F B02H 37.2(2) . . . . ?
B02A B02B B02F B02O 138.1(3) . . . . ?
B02A B02B B02F B02S 100.6(3) . . . . ?
B02A B02B B02O B02D 100.0(3) . . . . ?
B02A B02B B02O B02F -37.5(2) . . . . ?
B02A B02B B02O B02L 62.3(3) . . . . ?
B02A B02B B02O B02S -0.1(3) . . . . ?
B02A B02E B02H B02F -37.6(2) . . . . ?
B02A B02E B02H B02R -138.9(3) . . . . ?
B02A B02E B02H B02S -100.8(3) . . . . ?
B02A B02E B02R C29 -98.1(3) . . . . ?
B02A B02E B02R B02H 37.2(2) . . . . ?
B02A B02E B02R B02L -63.5(3) . . . . ?
B02A B02E B02R B02S -1.0(4) . . . . ?
B02A B02F B02H B02E 37.8(2) . . . . ?
B02A B02F B02H B02R 101.0(3) . . . . ?
B02A B02F B02H B02S 137.6(3) . . . . ?
B02A B02F B02O B02B 37.3(2) . . . . ?
B02A B02F B02O B02D -0.5(4) . . . . ?
B02A B02F B02O B02L -63.7(3) . . . . ?
B02A B02F B02O B02S -100.7(3) . . . . ?
B02A B02F B02S B02H -37.9(2) . . . . ?
B02A B02F B02S B02L 62.7(3) . . . . ?
B02A B02F B02S B02O 100.6(3) . . . . ?
B02A B02F B02S B02R -1.0(4) . . . . ?
B02A B02H B02R C29 1.7(3) . . . . ?
B02A B02H B02R B02E -36.9(2) . . . . ?
B02A B02H B02R B02L 62.5(3) . . . . ?
B02A B02H B02R B02S 100.0(3) . . . . ?
B02A B02H B02S B02F 37.7(2) . . . . ?
B02A B02H B02S B02L -63.6(3) . . . . ?
B02A B02H B02S B02O 0.3(3) . . . . ?
B02A B02H B02S B02R -101.5(3) . . . . ?
B02B C28 C25 C26 59.4(4) . . . . ?
B02B C28 C25 C24 -120.1(4) . . . . ?
B02B C28 C29 C30 -143.5(3) . . . . ?
B02B C28 C29 B02D -38.9(2) . . . . ?
B02B C28 C29 B02E 105.8(3) . . . . ?
B02B C28 C29 B02L 0.3(3) . . . . ?
B02B C28 C29 B02R 67.2(3) . . . . ?
B02B C28 B02A B02E -140.3(3) . . . . ?
B02B C28 B02A B02F -39.0(2) . . . . ?
B02B C28 B02A B02H -101.9(3) . . . . ?
B02B C28 B02D C29 138.3(3) . . . . ?
B02B C28 B02D B02L 102.1(3) . . . . ?
B02B C28 B02D B02O 38.8(3) . . . . ?
B02B C28 B02E C29 -100.5(2) . . . . ?
B02B C28 B02E B02A 38.2(2) . . . . ?
B02B C28 B02E B02H -0.3(3) . . . . ?
B02B C28 B02E B02R -63.9(3) . . . . ?
B02B B02A B02E C28 -34.9(2) . . . . ?
B02B B02A B02E C29 1.7(3) . . . . ?
B02B B02A B02E B02H 101.3(3) . . . . ?
B02B B02A B02E B02R 64.0(3) . . . . ?
B02B B02A B02F B02H -138.4(3) . . . . ?
B02B B02A B02F B02O -37.3(3) . . . . ?
B02B B02A B02F B02S -100.6(3) . . . . ?
B02B B02A B02H B02E -100.3(3) . . . . ?
B02B B02A B02H B02F 37.4(2) . . . . ?
B02B B02A B02H B02R -63.6(3) . . . . ?
B02B B02A B02H B02S -0.4(3) . . . . ?
B02B B02D B02L C29 98.4(3) . . . . ?
B02B B02D B02L B02O -38.0(2) . . . . ?
B02B B02D B02L B02R 63.5(3) . . . . ?
B02B B02D B02L B02S -0.3(3) . . . . ?
B02B B02D B02O B02F 37.8(3) . . . . ?
B02B B02D B02O B02L 137.8(3) . . . . ?
B02B B02D B02O B02S 100.7(3) . . . . ?
B02B B02F B02H B02A -37.1(2) . . . . ?
B02B B02F B02H B02E 0.7(3) . . . . ?
B02B B02F B02H B02R 63.9(3) . . . . ?
B02B B02F B02H B02S 100.5(3) . . . . ?
B02B B02F B02O B02D -37.8(3) . . . . ?
B02B B02F B02O B02L -101.0(3) . . . . ?
B02B B02F B02O B02S -138.0(2) . . . . ?
B02B B02F B02S B02H -101.0(3) . . . . ?
B02B B02F B02S B02L -0.4(3) . . . . ?
B02B B02F B02S B02O 37.4(2) . . . . ?
B02B B02F B02S B02R -64.2(3) . . . . ?
B02B B02O B02S B02F -37.4(2) . . . . ?
B02B B02O B02S B02H -0.1(3) . . . . ?
B02B B02O B02S B02L 100.6(3) . . . . ?
B02B B02O B02S B02R 63.9(3) . . . . ?
C15 C16 C21 O6 -0.1(5) . . . . ?
C15 C16 C21 C20 -179.7(3) . . . . ?
C15 C13 C12 O7 -1.9(6) . . . . ?
C15 C13 C12 C11 178.5(4) . . . . ?
B02D C28 C25 C26 -14.7(4) . . . . ?
B02D C28 C25 C24 165.8(3) . . . . ?
B02D C28 C29 C30 -104.7(3) . . . . ?
B02D C28 C29 B02E 144.7(2) . . . . ?
B02D C28 C29 B02L 39.1(3) . . . . ?
B02D C28 C29 B02R 106.1(3) . . . . ?
B02D C28 B02A B02B 38.0(3) . . . . ?
B02D C28 B02A B02E -102.3(3) . . . . ?
B02D C28 B02A B02F -0.9(3) . . . . ?
B02D C28 B02A B02H -63.8(3) . . . . ?
B02D C28 B02B B02A -140.4(3) . . . . ?
B02D C28 B02B B02F -101.6(3) . . . . ?
B02D C28 B02B B02O -38.6(3) . . . . ?
B02D C28 B02E C29 -32.5(2) . . . . ?
B02D C28 B02E B02A 106.2(2) . . . . ?
B02D C28 B02E B02H 67.6(3) . . . . ?
B02D C28 B02E B02R 4.1(3) . . . . ?
B02D C29 B02E C28 32.4(2) . . . . ?
B02D C29 B02E B02A -3.2(3) . . . . ?
B02D C29 B02E B02H -66.3(3) . . . . ?
B02D C29 B02E B02R -106.0(3) . . . . ?
B02D C29 B02L B02O 38.2(3) . . . . ?
B02D C29 B02L B02R 141.0(3) . . . . ?
B02D C29 B02L B02S 101.3(3) . . . . ?
B02D C29 B02R B02E 102.6(3) . . . . ?
B02D C29 B02R B02H 63.8(3) . . . . ?
B02D C29 B02R B02L -37.4(3) . . . . ?
B02D C29 B02R B02S 1.5(3) . . . . ?
B02D B02B B02F B02A -100.4(3) . . . . ?
B02D B02B B02F B02H -63.2(3) . . . . ?
B02D B02B B02F B02O 37.7(2) . . . . ?
B02D B02B B02F B02S 0.2(3) . . . . ?
B02D B02B B02O B02F -137.5(3) . . . . ?
B02D B02B B02O B02L -37.7(3) . . . . ?
B02D B02B B02O B02S -100.1(3) . . . . ?
B02D B02L B02O B02B 37.7(3) . . . . ?
B02D B02L B02O B02F 100.7(3) . . . . ?
B02D B02L B02O B02S 137.9(3) . . . . ?
B02D B02L B02R C29 35.0(2) . . . . ?
B02D B02L B02R B02E 0.0(3) . . . . ?
B02D B02L B02R B02H -62.4(3) . . . . ?
B02D B02L B02R B02S -100.1(3) . . . . ?
B02D B02L B02S B02F 0.4(3) . . . . ?
B02D B02L B02S B02H 63.9(3) . . . . ?
B02D B02L B02S B02O -37.3(2) . . . . ?
B02D B02L B02S B02R 101.9(3) . . . . ?
B02D B02O B02S B02F -100.5(3) . . . . ?
B02D B02O B02S B02H -63.3(3) . . . . ?
B02D B02O B02S B02L 37.5(2) . . . . ?
B02D B02O B02S B02R 0.7(3) . . . . ?
B02E C28 C25 C26 -152.2(3) . . . . ?
B02E C28 C25 C24 28.3(4) . . . . ?
B02E C28 C29 C30 110.6(3) . . . . ?
B02E C28 C29 B02D -144.7(2) . . . . ?
B02E C28 C29 B02L -105.5(3) . . . . ?
B02E C28 C29 B02R -38.6(2) . . . . ?
B02E C28 B02A B02B 140.3(3) . . . . ?
B02E C28 B02A B02F 101.4(3) . . . . ?
B02E C28 B02A B02H 38.5(2) . . . . ?
B02E C28 B02B B02A -38.0(2) . . . . ?
B02E C28 B02B B02D 102.4(3) . . . . ?
B02E C28 B02B B02F 0.8(3) . . . . ?
B02E C28 B02B B02O 63.8(3) . . . . ?
B02E C28 B02D C29 32.2(2) . . . . ?
B02E C28 B02D B02B -106.1(3) . . . . ?
B02E C28 B02D B02L -4.0(3) . . . . ?
B02E C28 B02D B02O -67.3(3) . . . . ?
B02E C29 B02D C28 -32.7(2) . . . . ?
B02E C29 B02D B02B 3.4(3) . . . . ?
B02E C29 B02D B02L 105.2(3) . . . . ?
B02E C29 B02D B02O 66.6(3) . . . . ?
B02E C29 B02L B02D -103.2(3) . . . . ?
B02E C29 B02L B02O -65.0(4) . . . . ?
B02E C29 B02L B02R 37.9(3) . . . . ?
B02E C29 B02L B02S -1.8(4) . . . . ?
B02E C29 B02R B02H -38.9(2) . . . . ?
B02E C29 B02R B02L -140.1(3) . . . . ?
B02E C29 B02R B02S -101.1(3) . . . . ?
B02E B02A B02B C28 35.5(2) . . . . ?
B02E B02A B02B B02D 0.3(3) . . . . ?
B02E B02A B02B B02F -100.4(3) . . . . ?
B02E B02A B02B B02O -62.7(3) . . . . ?
B02E B02A B02F B02B 101.0(3) . . . . ?
B02E B02A B02F B02H -37.4(2) . . . . ?
B02E B02A B02F B02O 63.7(3) . . . . ?
B02E B02A B02F B02S 0.4(3) . . . . ?
B02E B02A B02H B02F 137.7(3) . . . . ?
B02E B02A B02H B02R 36.8(2) . . . . ?
B02E B02A B02H B02S 99.9(3) . . . . ?
B02E B02H B02R C29 38.7(2) . . . . ?
B02E B02H B02R B02L 99.4(3) . . . . ?
B02E B02H B02R B02S 136.9(3) . . . . ?
B02E B02H B02S B02F 101.0(3) . . . . ?
B02E B02H B02S B02L -0.3(4) . . . . ?
B02E B02H B02S B02O 63.7(3) . . . . ?
B02E B02H B02S B02R -38.2(3) . . . . ?
B02E B02R B02S B02F 1.2(4) . . . . ?
B02E B02R B02S B02H 37.9(3) . . . . ?
B02E B02R B02S B02L -99.7(3) . . . . ?
B02E B02R B02S B02O -62.8(3) . . . . ?
B02F B02A B02B C28 135.8(3) . . . . ?
B02F B02A B02B B02D 100.7(3) . . . . ?
B02F B02A B02B B02O 37.7(2) . . . . ?
B02F B02A B02E C28 -98.5(3) . . . . ?
B02F B02A B02E C29 -61.9(3) . . . . ?
B02F B02A B02E B02H 37.7(2) . . . . ?
B02F B02A B02E B02R 0.4(3) . . . . ?
B02F B02A B02H B02E -137.7(3) . . . . ?
B02F B02A B02H B02R -101.0(3) . . . . ?
B02F B02A B02H B02S -37.8(2) . . . . ?
B02F B02B B02D C28 97.9(3) . . . . ?
B02F B02B B02D C29 61.0(3) . . . . ?
B02F B02B B02D B02L 0.0(3) . . . . ?
B02F B02B B02D B02O -38.1(2) . . . . ?
B02F B02B B02O B02D 137.5(3) . . . . ?
B02F B02B B02O B02L 99.8(3) . . . . ?
B02F B02B B02O B02S 37.3(2) . . . . ?
B02F B02H B02R C29 -61.6(3) . . . . ?
B02F B02H B02R B02E -100.3(3) . . . . ?
B02F B02H B02R B02L -0.9(3) . . . . ?
B02F B02H B02R B02S 36.6(3) . . . . ?
B02F B02H B02S B02L -101.3(3) . . . . ?
B02F B02H B02S B02O -37.4(2) . . . . ?
B02F B02H B02S B02R -139.2(3) . . . . ?
B02F B02O B02S B02H 37.2(2) . . . . ?
B02F B02O B02S B02L 138.0(3) . . . . ?
B02F B02O B02S B02R 101.3(3) . . . . ?
B02G C2 C1 C52 -108.6(3) . . . . ?
B02G C2 C1 B02I 37.8(2) . . . . ?
B02G C2 C1 B02J 144.4(3) . . . . ?
B02G C2 C1 B02Q 105.3(3) . . . . ?
B02G C2 B02J C1 -33.0(2) . . . . ?
B02G C2 B02J B02M 104.6(3) . . . . ?
B02G C2 B02J B02Q 3.2(3) . . . . ?
B02G C2 B02J B02V 66.2(3) . . . . ?
B02G C2 B02M B02J -103.2(3) . . . . ?
B02G C2 B02M B02N 37.8(2) . . . . ?
B02G C2 B02M B02U -0.7(3) . . . . ?
B02G C2 B02M B02V -64.6(3) . . . . ?
B02G C2 B02N B02M -139.9(3) . . . . ?
B02G C2 B02N B02T -38.3(2) . . . . ?
B02G C2 B02N B02U -101.4(3) . . . . ?
B02G C1 B02I B02Q 140.2(3) . . . . ?
B02G C1 B02I B02T 38.5(2) . . . . ?
B02G C1 B02I B02W 101.4(3) . . . . ?
B02G C1 B02J C2 32.6(2) . . . . ?
B02G C1 B02J B02M -4.4(3) . . . . ?
B02G C1 B02J B02Q -105.7(3) . . . . ?
B02G C1 B02J B02V -66.8(3) . . . . ?
B02G C1 B02Q B02I -37.7(3) . . . . ?
B02G C1 B02Q B02J 102.6(3) . . . . ?
B02G C1 B02Q B02V 64.0(3) . . . . ?
B02G C1 B02Q B02W 1.1(3) . . . . ?
B02G B02I B02Q C1 35.4(2) . . . . ?
B02G B02I B02Q B02J 0.3(4) . . . . ?
B02G B02I B02Q B02V -62.6(3) . . . . ?
B02G B02I B02Q B02W -100.4(3) . . . . ?
B02G B02I B02T B02N 37.0(2) . . . . ?
B02G B02I B02T B02U 99.9(3) . . . . ?
B02G B02I B02T B02W 137.3(3) . . . . ?
B02G B02I B02W B02Q 100.4(3) . . . . ?
B02G B02I B02W B02T -37.7(3) . . . . ?
B02G B02I B02W B02U -0.6(4) . . . . ?
B02G B02I B02W B02V 62.9(3) . . . . ?
B02G B02N B02T B02I -36.9(3) . . . . ?
B02G B02N B02T B02U -137.4(3) . . . . ?
B02G B02N B02T B02W -100.2(3) . . . . ?
B02G B02N B02U B02M -100.2(3) . . . . ?
B02G B02N B02U B02T 37.8(3) . . . . ?
B02G B02N B02U B02V -63.3(3) . . . . ?
B02G B02N B02U B02W 0.3(4) . . . . ?
B02G B02T B02U B02M 0.0(4) . . . . ?
B02G B02T B02U B02N -37.8(3) . . . . ?
B02G B02T B02U B02V 62.9(3) . . . . ?
B02G B02T B02U B02W 100.5(3) . . . . ?
B02G B02T B02W B02I 38.0(3) . . . . ?
B02G B02T B02W B02Q 0.5(4) . . . . ?
B02G B02T B02W B02U -100.2(3) . . . . ?
B02G B02T B02W B02V -62.7(4) . . . . ?
B02H B02A B02B C28 98.5(3) . . . . ?
B02H B02A B02B B02D 63.3(3) . . . . ?
B02H B02A B02B B02F -37.4(2) . . . . ?
B02H B02A B02B B02O 0.3(3) . . . . ?
B02H B02A B02E C28 -136.2(3) . . . . ?
B02H B02A B02E C29 -99.6(3) . . . . ?
B02H B02A B02E B02R -37.4(3) . . . . ?
B02H B02A B02F B02B 138.4(3) . . . . ?
B02H B02A B02F B02O 101.2(3) . . . . ?
B02H B02A B02F B02S 37.8(3) . . . . ?
B02H B02E B02R C29 -135.3(3) . . . . ?
B02H B02E B02R B02L -100.7(3) . . . . ?
B02H B02E B02R B02S -38.2(3) . . . . ?
B02H B02F B02O B02B 100.8(3) . . . . ?
B02H B02F B02O B02D 62.9(3) . . . . ?
B02H B02F B02O B02L -0.3(3) . . . . ?
B02H B02F B02O B02S -37.2(2) . . . . ?
B02H B02F B02S B02L 100.6(3) . . . . ?
B02H B02F B02S B02O 138.4(3) . . . . ?
B02H B02F B02S B02R 36.9(3) . . . . ?
B02H B02R B02S B02F -36.7(3) . . . . ?
B02H B02R B02S B02L -137.6(3) . . . . ?
B02H B02R B02S B02O -100.8(3) . . . . ?
B02I C1 B02G C2 -139.1(3) . . . . ?
B02I C1 B02G B02N -102.4(3) . . . . ?
B02I C1 B02G B02T -39.1(3) . . . . ?
B02I C1 B02J C2 99.9(3) . . . . ?
B02I C1 B02J B02M 62.9(3) . . . . ?
B02I C1 B02J B02Q -38.4(3) . . . . ?
B02I C1 B02J B02V 0.5(3) . . . . ?
B02I C1 B02Q B02J 140.3(3) . . . . ?
B02I C1 B02Q B02V 101.7(3) . . . . ?
B02I C1 B02Q B02W 38.8(3) . . . . ?
B02I B02G B02N C2 -98.9(3) . . . . ?
B02I B02G B02N B02M -63.7(3) . . . . ?
B02I B02G B02N B02T 37.5(3) . . . . ?
B02I B02G B02N B02U -0.6(4) . . . . ?
B02I B02G B02T B02N -138.7(3) . . . . ?
B02I B02G B02T B02U -101.1(3) . . . . ?
B02I B02G B02T B02W -37.9(3) . . . . ?
B02I B02Q B02V B02J 100.1(3) . . . . ?
B02I B02Q B02V B02M 62.7(4) . . . . ?
B02I B02Q B02V B02U -0.2(4) . . . . ?
B02I B02Q B02V B02W -37.5(3) . . . . ?
B02I B02Q B02W B02T 37.3(3) . . . . ?
B02I B02Q B02W B02U 100.4(3) . . . . ?
B02I B02Q B02W B02V 137.9(3) . . . . ?
B02I B02T B02U B02M -63.2(3) . . . . ?
B02I B02T B02U B02N -101.0(3) . . . . ?
B02I B02T B02U B02V -0.3(4) . . . . ?
B02I B02T B02U B02W 37.3(3) . . . . ?
B02I B02T B02W B02Q -37.5(3) . . . . ?
B02I B02T B02W B02U -138.2(3) . . . . ?
B02I B02T B02W B02V -100.7(3) . . . . ?
B02J C2 C1 C52 107.1(3) . . . . ?
B02J C2 C1 B02G -144.4(3) . . . . ?
B02J C2 C1 B02I -106.6(3) . . . . ?
B02J C2 C1 B02Q -39.0(3) . . . . ?
B02J C2 B02G C1 32.8(2) . . . . ?
B02J C2 B02G B02I -3.0(3) . . . . ?
B02J C2 B02G B02N -105.4(3) . . . . ?
B02J C2 B02G B02T -66.7(3) . . . . ?
B02J C2 B02M B02N 141.0(3) . . . . ?
B02J C2 B02M B02U 102.5(3) . . . . ?
B02J C2 B02M B02V 38.7(3) . . . . ?
B02J C2 B02N B02G 102.8(3) . . . . ?
B02J C2 B02N B02M -37.1(3) . . . . ?
B02J C2 B02N B02T 64.5(3) . . . . ?
B02J C2 B02N B02U 1.4(3) . . . . ?
B02J C1 B02G C2 -32.7(2) . . . . ?
B02J C1 B02G B02I 106.3(3) . . . . ?
B02J C1 B02G B02N 3.9(3) . . . . ?
B02J C1 B02G B02T 67.3(3) . . . . ?
B02J C1 B02I B02G -102.0(3) . . . . ?
B02J C1 B02I B02Q 38.2(3) . . . . ?
B02J C1 B02I B02T -63.5(3) . . . . ?
B02J C1 B02I B02W -0.6(3) . . . . ?
B02J C1 B02Q B02I -140.3(3) . . . . ?
B02J C1 B02Q B02V -38.6(3) . . . . ?
B02J C1 B02Q B02W -101.5(3) . . . . ?
B02J B02M B02N C2 34.6(2) . . . . ?
B02J B02M B02N B02G -0.8(4) . . . . ?
B02J B02M B02N B02T -63.7(3) . . . . ?
B02J B02M B02N B02U -101.5(3) . . . . ?
B02J B02M B02U B02N 100.4(3) . . . . ?
B02J B02M B02U B02T 62.7(3) . . . . ?
B02J B02M B02U B02V -38.1(3) . . . . ?
B02J B02M B02U B02W -1.0(4) . . . . ?
B02J B02M B02V B02Q 37.4(3) . . . . ?
B02J B02M B02V B02U 137.6(3) . . . . ?
B02J B02M B02V B02W 100.7(3) . . . . ?
B02J B02Q B02V B02M -37.5(3) . . . . ?
B02J B02Q B02V B02U -100.4(3) . . . . ?
B02J B02Q B02V B02W -137.7(3) . . . . ?
B02J B02Q B02W B02I -100.4(3) . . . . ?
B02J B02Q B02W B02T -63.0(3) . . . . ?
B02J B02Q B02W B02U 0.0(4) . . . . ?
B02J B02Q B02W B02V 37.6(3) . . . . ?
B02J B02V B02W B02I -0.2(4) . . . . ?
B02J B02V B02W B02Q -37.8(3) . . . . ?
B02J B02V B02W B02T 63.0(3) . . . . ?
B02J B02V B02W B02U 100.3(3) . . . . ?
C60 O7 C12 C13 161.6(4) . . . . ?
C60 O7 C12 C11 -18.9(6) . . . . ?
B02L C29 B02D C28 -137.9(2) . . . . ?
B02L C29 B02D B02B -101.8(3) . . . . ?
B02L C29 B02D B02O -38.6(2) . . . . ?
B02L C29 B02E C28 100.4(3) . . . . ?
B02L C29 B02E B02A 64.8(3) . . . . ?
B02L C29 B02E B02H 1.6(4) . . . . ?
B02L C29 B02E B02R -38.1(3) . . . . ?
B02L C29 B02R B02E 140.1(3) . . . . ?
B02L C29 B02R B02H 101.2(3) . . . . ?
B02L C29 B02R B02S 39.0(2) . . . . ?
B02L B02D B02O B02B -137.8(3) . . . . ?
B02L B02D B02O B02F -100.0(3) . . . . ?
B02L B02D B02O B02S -37.1(2) . . . . ?
B02L B02O B02S B02F -138.0(3) . . . . ?
B02L B02O B02S B02H -100.8(3) . . . . ?
B02L B02O B02S B02R -36.7(3) . . . . ?
B02L B02R B02S B02F 100.9(3) . . . . ?
B02L B02R B02S B02H 137.6(3) . . . . ?
B02L B02R B02S B02O 36.9(3) . . . . ?
B02M C2 C1 C52 146.3(3) . . . . ?
B02M C2 C1 B02G -105.2(3) . . . . ?
B02M C2 C1 B02I -67.4(3) . . . . ?
B02M C2 C1 B02J 39.2(3) . . . . ?
B02M C2 C1 B02Q 0.2(3) . . . . ?
B02M C2 B02G C1 100.2(3) . . . . ?
B02M C2 B02G B02I 64.4(3) . . . . ?
B02M C2 B02G B02N -38.0(3) . . . . ?
B02M C2 B02G B02T 0.7(3) . . . . ?
B02M C2 B02J C1 -137.5(3) . . . . ?
B02M C2 B02J B02Q -101.4(3) . . . . ?
B02M C2 B02J B02V -38.3(3) . . . . ?
B02M C2 B02N B02G 139.9(3) . . . . ?
B02M C2 B02N B02T 101.6(3) . . . . ?
B02M C2 B02N B02U 38.6(3) . . . . ?
B02M B02J B02Q C1 -98.7(3) . . . . ?
B02M B02J B02Q B02I -63.8(3) . . . . ?
B02M B02J B02Q B02V 37.2(3) . . . . ?
B02M B02J B02Q B02W -0.6(3) . . . . ?
B02M B02J B02V B02Q -138.3(3) . . . . ?
B02M B02J B02V B02U -37.5(3) . . . . ?
B02M B02J B02V B02W -100.6(3) . . . . ?
B02M B02N B02T B02G 99.9(3) . . . . ?
B02M B02N B02T B02I 62.9(3) . . . . ?
B02M B02N B02T B02U -37.5(3) . . . . ?
B02M B02N B02T B02W -0.3(4) . . . . ?
B02M B02N B02U B02T 138.0(3) . . . . ?
B02M B02N B02U B02V 36.9(3) . . . . ?
B02M B02N B02U B02W 100.5(3) . . . . ?
B02M B02U B02V B02J 37.8(3) . . . . ?
B02M B02U B02V B02Q 101.2(3) . . . . ?
B02M B02U B02V B02W 138.5(3) . . . . ?
B02M B02U B02W B02I 64.0(4) . . . . ?
B02M B02U B02W B02Q 0.6(4) . . . . ?
B02M B02U B02W B02T 101.3(3) . . . . ?
B02M B02U B02W B02V -36.8(3) . . . . ?
B02M B02V B02W B02I -63.7(4) . . . . ?
B02M B02V B02W B02Q -101.3(3) . . . . ?
B02M B02V B02W B02T -0.5(4) . . . . ?
B02M B02V B02W B02U 36.8(3) . . . . ?
B02N C2 C1 C52 -147.2(3) . . . . ?
B02N C2 C1 B02G -38.6(2) . . . . ?
B02N C2 C1 B02I -0.8(3) . . . . ?
B02N C2 C1 B02J 105.8(3) . . . . ?
B02N C2 C1 B02Q 66.7(3) . . . . ?
B02N C2 B02G C1 138.2(3) . . . . ?
B02N C2 B02G B02I 102.4(3) . . . . ?
B02N C2 B02G B02T 38.7(2) . . . . ?
B02N C2 B02J C1 -100.3(3) . . . . ?
B02N C2 B02J B02M 37.2(3) . . . . ?
B02N C2 B02J B02Q -64.1(3) . . . . ?
B02N C2 B02J B02V -1.1(3) . . . . ?
B02N C2 B02M B02J -141.0(3) . . . . ?
B02N C2 B02M B02U -38.5(3) . . . . ?
B02N C2 B02M B02V -102.4(3) . . . . ?
B02N B02G B02I C1 98.6(3) . . . . ?
B02N B02G B02I B02Q 63.9(3) . . . . ?
B02N B02G B02I B02T -37.4(3) . . . . ?
B02N B02G B02I B02W 0.8(4) . . . . ?
B02N B02G B02T B02I 138.7(3) . . . . ?
B02N B02G B02T B02U 37.6(3) . . . . ?
B02N B02G B02T B02W 100.8(3) . . . . ?
B02N B02M B02U B02T -37.7(3) . . . . ?
B02N B02M B02U B02V -138.5(3) . . . . ?
B02N B02M B02U B02W -101.4(3) . . . . ?
B02N B02M B02V B02J -100.4(3) . . . . ?
B02N B02M B02V B02Q -63.0(4) . . . . ?
B02N B02M B02V B02U 37.2(3) . . . . ?
B02N B02M B02V B02W 0.3(4) . . . . ?
B02N B02T B02U B02M 37.8(3) . . . . ?
B02N B02T B02U B02V 100.7(3) . . . . ?
B02N B02T B02U B02W 138.3(3) . . . . ?
B02N B02T B02W B02I 101.2(3) . . . . ?
B02N B02T B02W B02Q 63.7(4) . . . . ?
B02N B02T B02W B02U -37.0(3) . . . . ?
B02N B02T B02W B02V 0.5(4) . . . . ?
B02N B02U B02V B02J 0.5(4) . . . . ?
B02N B02U B02V B02M -37.3(3) . . . . ?
B02N B02U B02V B02Q 63.9(4) . . . . ?
B02N B02U B02V B02W 101.2(3) . . . . ?
B02N B02U B02W B02I 0.2(4) . . . . ?
B02N B02U B02W B02Q -63.3(4) . . . . ?
B02N B02U B02W B02T 37.4(3) . . . . ?
B02N B02U B02W B02V -100.6(3) . . . . ?
B02O B02B B02D C28 136.0(3) . . . . ?
B02O B02B B02D C29 99.0(3) . . . . ?
B02O B02B B02D B02L 38.1(3) . . . . ?
B02O B02B B02F B02A -138.1(3) . . . . ?
B02O B02B B02F B02H -100.9(3) . . . . ?
B02O B02B B02F B02S -37.5(2) . . . . ?
B02O B02D B02L C29 136.5(3) . . . . ?
B02O B02D B02L B02R 101.6(3) . . . . ?
B02O B02D B02L B02S 37.7(3) . . . . ?
B02O B02F B02H B02A -100.3(3) . . . . ?
B02O B02F B02H B02E -62.6(3) . . . . ?
B02O B02F B02H B02R 0.7(3) . . . . ?
B02O B02F B02H B02S 37.2(2) . . . . ?
B02O B02F B02S B02H -138.4(3) . . . . ?
B02O B02F B02S B02L -37.8(2) . . . . ?
B02O B02F B02S B02R -101.6(3) . . . . ?
B02O B02L B02R C29 98.2(3) . . . . ?
B02O B02L B02R B02E 63.2(3) . . . . ?
B02O B02L B02R B02H 0.7(4) . . . . ?
B02O B02L B02R B02S -36.9(3) . . . . ?
B02O B02L B02S B02F 37.7(2) . . . . ?
B02O B02L B02S B02H 101.2(3) . . . . ?
B02O B02L B02S B02R 139.2(3) . . . . ?
C62 O5 C19 C18 173.8(3) . . . . ?
C62 O5 C19 C20 -7.8(5) . . . . ?
B02Q C1 B02G C2 -100.8(3) . . . . ?
B02Q C1 B02G B02I 38.2(3) . . . . ?
B02Q C1 B02G B02N -64.2(3) . . . . ?
B02Q C1 B02G B02T -0.8(3) . . . . ?
B02Q C1 B02I B02G -140.2(3) . . . . ?
B02Q C1 B02I B02T -101.7(3) . . . . ?
B02Q C1 B02I B02W -38.8(3) . . . . ?
B02Q C1 B02J C2 138.3(3) . . . . ?
B02Q C1 B02J B02M 101.3(3) . . . . ?
B02Q C1 B02J B02V 38.8(3) . . . . ?
B02Q B02I B02T B02G -99.8(3) . . . . ?
B02Q B02I B02T B02N -62.8(3) . . . . ?
B02Q B02I B02T B02U 0.1(4) . . . . ?
B02Q B02I B02T B02W 37.5(3) . . . . ?
B02Q B02I B02W B02T -138.1(3) . . . . ?
B02Q B02I B02W B02U -101.0(3) . . . . ?
B02Q B02I B02W B02V -37.5(3) . . . . ?
B02Q B02J B02M C2 98.8(3) . . . . ?
B02Q B02J B02M B02N 64.3(3) . . . . ?
B02Q B02J B02M B02U 1.0(3) . . . . ?
B02Q B02J B02M B02V -37.5(3) . . . . ?
B02Q B02J B02V B02M 138.3(3) . . . . ?
B02Q B02J B02V B02U 100.8(3) . . . . ?
B02Q B02J B02V B02W 37.7(3) . . . . ?
B02Q B02V B02W B02I 37.6(3) . . . . ?
B02Q B02V B02W B02T 100.8(3) . . . . ?
B02Q B02V B02W B02U 138.1(3) . . . . ?
B02R C29 B02D C28 -100.4(3) . . . . ?
B02R C29 B02D B02B -64.3(3) . . . . ?
B02R C29 B02D B02L 37.5(3) . . . . ?
B02R C29 B02D B02O -1.1(3) . . . . ?
B02R C29 B02E C28 138.4(2) . . . . ?
B02R C29 B02E B02A 102.8(3) . . . . ?
B02R C29 B02E B02H 39.7(2) . . . . ?
B02R C29 B02L B02D -141.0(3) . . . . ?
B02R C29 B02L B02O -102.8(3) . . . . ?
B02R C29 B02L B02S -39.7(3) . . . . ?
B02R B02E B02H B02A 138.9(3) . . . . ?
B02R B02E B02H B02F 101.3(3) . . . . ?
B02R B02E B02H B02S 38.1(3) . . . . ?
B02R B02H B02S B02F 139.2(3) . . . . ?
B02R B02H B02S B02L 37.9(3) . . . . ?
B02R B02H B02S B02O 101.8(3) . . . . ?
B02R B02L B02O B02B -63.3(3) . . . . ?
B02R B02L B02O B02D -101.0(3) . . . . ?
B02R B02L B02O B02F -0.3(3) . . . . ?
B02R B02L B02O B02S 36.9(3) . . . . ?
B02R B02L B02S B02F -101.5(3) . . . . ?
B02R B02L B02S B02H -38.0(3) . . . . ?
B02R B02L B02S B02O -139.2(3) . . . . ?
B02S B02F B02H B02A -137.6(3) . . . . ?
B02S B02F B02H B02E -99.8(3) . . . . ?
B02S B02F B02H B02R -36.5(3) . . . . ?
B02S B02F B02O B02B 138.0(2) . . . . ?
B02S B02F B02O B02D 100.1(3) . . . . ?
B02S B02F B02O B02L 36.9(2) . . . . ?
B02S B02H B02R C29 -98.2(3) . . . . ?
B02S B02H B02R B02E -136.9(3) . . . . ?
B02S B02H B02R B02L -37.5(3) . . . . ?
B02S B02L B02O B02B -100.2(3) . . . . ?
B02S B02L B02O B02D -137.9(3) . . . . ?
B02S B02L B02O B02F -37.2(2) . . . . ?
B02S B02L B02R C29 135.1(3) . . . . ?
B02S B02L B02R B02E 100.1(3) . . . . ?
B02S B02L B02R B02H 37.6(3) . . . . ?
B02T B02G B02I C1 136.0(3) . . . . ?
B02T B02G B02I B02Q 101.3(3) . . . . ?
B02T B02G B02I B02W 38.1(3) . . . . ?
B02T B02G B02N C2 -136.4(3) . . . . ?
B02T B02G B02N B02M -101.2(3) . . . . ?
B02T B02G B02N B02U -38.1(3) . . . . ?
B02T B02I B02Q C1 98.1(3) . . . . ?
B02T B02I B02Q B02J 63.0(3) . . . . ?
B02T B02I B02Q B02V 0.1(4) . . . . ?
B02T B02I B02Q B02W -37.6(3) . . . . ?
B02T B02I B02W B02Q 138.1(3) . . . . ?
B02T B02I B02W B02U 37.1(3) . . . . ?
B02T B02I B02W B02V 100.6(3) . . . . ?
B02T B02N B02U B02M -138.0(3) . . . . ?
B02T B02N B02U B02V -101.1(3) . . . . ?
B02T B02N B02U B02W -37.5(3) . . . . ?
B02T B02U B02V B02J -63.1(4) . . . . ?
B02T B02U B02V B02M -100.9(3) . . . . ?
B02T B02U B02V B02Q 0.3(4) . . . . ?
B02T B02U B02V B02W 37.7(3) . . . . ?
B02T B02U B02W B02I -37.2(3) . . . . ?
B02T B02U B02W B02Q -100.7(3) . . . . ?
B02T B02U B02W B02V -138.1(3) . . . . ?
B02U B02M B02N C2 136.1(3) . . . . ?
B02U B02M B02N B02G 100.6(3) . . . . ?
B02U B02M B02N B02T 37.8(3) . . . . ?
B02U B02M B02V B02J -137.6(3) . . . . ?
B02U B02M B02V B02Q -100.2(3) . . . . ?
B02U B02M B02V B02W -36.9(3) . . . . ?
B02U B02N B02T B02G 137.4(3) . . . . ?
B02U B02N B02T B02I 100.5(3) . . . . ?
B02U B02N B02T B02W 37.2(3) . . . . ?
B02U B02T B02W B02I 138.2(3) . . . . ?
B02U B02T B02W B02Q 100.7(3) . . . . ?
B02U B02T B02W B02V 37.5(3) . . . . ?
B02U B02V B02W B02I -100.5(3) . . . . ?
B02U B02V B02W B02Q -138.1(3) . . . . ?
B02U B02V B02W B02T -37.3(3) . . . . ?
B02V B02J B02M C2 136.3(3) . . . . ?
B02V B02J B02M B02N 101.8(3) . . . . ?
B02V B02J B02M B02U 38.5(3) . . . . ?
B02V B02J B02Q C1 -135.9(3) . . . . ?
B02V B02J B02Q B02I -101.0(3) . . . . ?
B02V B02J B02Q B02W -37.9(3) . . . . ?
B02V B02M B02N C2 98.3(3) . . . . ?
B02V B02M B02N B02G 62.9(3) . . . . ?
B02V B02M B02N B02T 0.0(4) . . . . ?
B02V B02M B02N B02U -37.8(3) . . . . ?
B02V B02M B02U B02N 138.5(3) . . . . ?
B02V B02M B02U B02T 100.8(3) . . . . ?
B02V B02M B02U B02W 37.1(3) . . . . ?
B02V B02Q B02W B02I -137.9(3) . . . . ?
B02V B02Q B02W B02T -100.6(3) . . . . ?
B02V B02Q B02W B02U -37.5(3) . . . . ?
B02V B02U B02W B02I 100.8(3) . . . . ?
B02V B02U B02W B02Q 37.4(3) . . . . ?
B02V B02U B02W B02T 138.1(3) . . . . ?
B02W B02I B02Q C1 135.7(3) . . . . ?
B02W B02I B02Q B02J 100.6(3) . . . . ?
B02W B02I B02Q B02V 37.7(3) . . . . ?
B02W B02I B02T B02G -137.3(3) . . . . ?
B02W B02I B02T B02N -100.3(3) . . . . ?
B02W B02I B02T B02U -37.4(3) . . . . ?
B02W B02Q B02V B02J 137.7(3) . . . . ?
B02W B02Q B02V B02M 100.2(3) . . . . ?
B02W B02Q B02V B02U 37.3(3) . . . . ?
B02W B02T B02U B02M -100.5(3) . . . . ?
B02W B02T B02U B02N -138.3(3) . . . . ?
B02W B02T B02U B02V -37.6(3) . . . . ?
B02W B02U B02V B02J -100.7(3) . . . . ?
B02W B02U B02V B02M -138.5(3) . . . . ?
B02W B02U B02V B02Q -37.3(3) . . . . ?
C61 O6 C21 C20 2.5(5) . . . . ?
C61 O6 C21 C16 -177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
