# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1042202'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
# SG1107

# start Validation Reply Form
_vrf_CHEMW03_3                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used, as detailed under _refine_special_details,
however, the postulated total contents of the crystal have been used
in the formulae, Mr, density, mu and F(000).
;
_vrf_PLAT051_3                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       6.82 %     
RESPONSE: SQUEEZE used, as detailed under _refine_special_details,
however, the postulated total contents of the crystal have been used
in the formulae, Mr, density, mu and F(000).
;
_vrf_PLAT934_3                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: Refining a heavily restrained full-molecule disorder model.
Some less-than-optimal fitting to the data may be present.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_audit_creation_date             2-Feb-2012

_chemical_name_systematic        
; 
1,3,5,7,9-pentakis(4,4,5,5-tetramethyl-1,2,3-dioxaborolane)corannulene 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C50 H65 B5 O10, C6 H14'
_chemical_formula_sum            'C56 H79 B5 O10'
_chemical_formula_weight         966.28
_chemical_melting_point          'decomp. > 413'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 224 0.0181 0.0091
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 316 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
B B 20 0.0090 0.0039
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 40 0.0492 0.0322
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      19

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

_cell_length_a                   12.38928(14)
_cell_length_b                   20.5595(3)
_cell_length_c                   23.6390(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6021.25(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    19130
_cell_measurement_theta_min      1.8673
_cell_measurement_theta_max      76.3709

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_min  0.71103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;

_exptl_special_details           
;
Solvent used: n-hexane / dichloromethane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 1031
Seconds exposure per frame: 2.5-70.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Anna Butterfield
Sample code: SG1107_a.cif_od
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            32585
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         76.57
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        69.95
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             11894
_reflns_number_gt                9960
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_refine_special_details          'SQUEEZE, Full-molecule disorder'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.250 1.000 500 113 ' '
2 0.007 0.750 0.500 500 113 ' '
_platon_squeeze_details          
; Peaks of residual electron density were located and were clearly 
indicative of one n-hexane molecule in the asymmetric unit.  However,
refinement of the solvent atoms did not proceed well, with the atoms attaining
large ADPs.  Therefore SQUEEZE was applied.  One molecule per asymmetric unit accounts for 50 e, or 100 e per void, so the derived electron count is
reasonably consistent with this.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack & Bernardinelli (1999, 2000)'
_refine_ls_abs_structure_Flack   -0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11894
_refine_ls_number_parameters     1172
_refine_ls_number_restraints     4120
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.3220
_refine_ls_wR_factor_gt          0.3114
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_restrained_S_all      1.447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.061

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2946(3) 0.5460(2) 0.91380(18) 0.0439(10) Uani 0.686(2) 1 d PDU A 1
C2 C 0.3995(4) 0.5237(2) 0.90074(19) 0.0461(11) Uani 0.686(2) 1 d PDU A 1
C3 C 0.4321(4) 0.5546(2) 0.85075(19) 0.0454(10) Uani 0.686(2) 1 d PDU A 1
C4 C 0.3490(3) 0.59653(19) 0.83336(18) 0.0425(10) Uani 0.686(2) 1 d PDU A 1
C5 C 0.2631(3) 0.5912(2) 0.87195(19) 0.0413(10) Uani 0.686(2) 1 d PDU A 1
C6 C 0.2560(3) 0.5470(2) 0.96826(17) 0.0456(9) Uani 0.686(2) 1 d PDU A 1
C7 C 0.3192(4) 0.5132(2) 1.01074(17) 0.0509(10) Uani 0.686(2) 1 d PDU A 1
C8 C 0.4243(5) 0.4933(3) 0.9974(2) 0.0541(14) Uani 0.686(2) 1 d PDU A 1
H8 H 0.4666 0.4730 1.0259 0.065 Uiso 0.686(2) 1 calc PR A 1
C9 C 0.4710(3) 0.5026(2) 0.94183(18) 0.0464(9) Uani 0.686(2) 1 d PDU A 1
C10 C 0.5840(4) 0.5040(2) 0.92564(19) 0.0509(10) Uani 0.686(2) 1 d PDU A 1
C11 C 0.6159(4) 0.5359(3) 0.87597(19) 0.0460(11) Uani 0.686(2) 1 d PDU A 1
H11 H 0.6905 0.5375 0.8668 0.055 Uiso 0.686(2) 1 calc PR A 1
C12 C 0.5393(4) 0.5667(2) 0.83816(18) 0.0489(10) Uani 0.686(2) 1 d PDU A 1
C13 C 0.5613(4) 0.6188(3) 0.7989(3) 0.0493(12) Uani 0.686(2) 1 d PDU A 1
C14 C 0.4767(3) 0.6591(2) 0.78178(19) 0.0456(9) Uani 0.686(2) 1 d PDU A 1
H14 H 0.4918 0.6929 0.7555 0.055 Uiso 0.686(2) 1 calc PR A 1
C15 C 0.3681(3) 0.6521(2) 0.80194(17) 0.0448(9) Uani 0.686(2) 1 d PDU A 1
C16 C 0.2835(5) 0.7008(3) 0.8046(3) 0.0445(12) Uani 0.686(2) 1 d PDU A 1
C17 C 0.1993(4) 0.6947(2) 0.84323(19) 0.0447(9) Uani 0.686(2) 1 d PDU A 1
H17 H 0.1443 0.7269 0.8435 0.054 Uiso 0.686(2) 1 calc PR A 1
C18 C 0.1922(3) 0.64133(18) 0.88292(16) 0.0414(8) Uani 0.686(2) 1 d PDU A 1
C19 C 0.1393(4) 0.6395(2) 0.93791(19) 0.0408(10) Uani 0.686(2) 1 d PDU A 1
C20 C 0.1698(4) 0.5927(2) 0.9779(2) 0.0453(11) Uani 0.686(2) 1 d PDU A 1
H20 H 0.1320 0.5910 1.0128 0.054 Uiso 0.686(2) 1 calc PR A 1
B1 B 0.2797(5) 0.5054(5) 1.0738(2) 0.0648(17) Uani 0.686(2) 1 d PDU A 1
O1 O 0.1756(4) 0.5085(4) 1.08945(19) 0.0755(14) Uani 0.686(2) 1 d PDU A 1
O2 O 0.3478(3) 0.4967(3) 1.11774(17) 0.0813(12) Uani 0.686(2) 1 d PDU A 1
C21 C 0.1730(4) 0.5136(3) 1.1511(2) 0.0880(16) Uani 0.686(2) 1 d PDU A 1
C22 C 0.2816(5) 0.4814(3) 1.1665(2) 0.0938(16) Uani 0.686(2) 1 d PDU A 1
C23 C 0.1620(8) 0.5849(4) 1.1655(4) 0.108(2) Uani 0.686(2) 1 d PDU A 1
H231 H 0.2244 0.6088 1.1507 0.161 Uiso 0.686(2) 1 calc PR A 1
H232 H 0.1587 0.5901 1.2067 0.161 Uiso 0.686(2) 1 calc PR A 1
H233 H 0.0958 0.6022 1.1485 0.161 Uiso 0.686(2) 1 calc PR A 1
C24 C 0.0725(6) 0.4798(5) 1.1717(4) 0.097(2) Uani 0.686(2) 1 d PDU A 1
H241 H 0.0099 0.5081 1.1657 0.145 Uiso 0.686(2) 1 calc PR A 1
H242 H 0.0797 0.4702 1.2121 0.145 Uiso 0.686(2) 1 calc PR A 1
H243 H 0.0627 0.4391 1.1507 0.145 Uiso 0.686(2) 1 calc PR A 1
C25 C 0.3285(7) 0.5125(5) 1.2185(3) 0.119(3) Uani 0.686(2) 1 d PDU A 1
H251 H 0.2793 0.5463 1.2323 0.179 Uiso 0.686(2) 1 calc PR A 1
H252 H 0.3984 0.5321 1.2092 0.179 Uiso 0.686(2) 1 calc PR A 1
H253 H 0.3385 0.4794 1.2479 0.179 Uiso 0.686(2) 1 calc PR A 1
C26 C 0.2802(7) 0.4075(3) 1.1728(4) 0.108(2) Uani 0.686(2) 1 d PDU A 1
H261 H 0.3519 0.3901 1.1642 0.162 Uiso 0.686(2) 1 calc PR A 1
H262 H 0.2272 0.3890 1.1466 0.162 Uiso 0.686(2) 1 calc PR A 1
H263 H 0.2605 0.3961 1.2117 0.162 Uiso 0.686(2) 1 calc PR A 1
B2 B 0.6779(4) 0.4817(6) 0.9656(3) 0.0608(14) Uani 0.686(2) 1 d PDU A 1
O3 O 0.6693(4) 0.4620(3) 1.0196(2) 0.0796(16) Uani 0.686(2) 1 d PDU A 1
O4 O 0.7799(4) 0.4799(3) 0.9463(2) 0.0785(14) Uani 0.686(2) 1 d PDU A 1
C27 C 0.7737(5) 0.4397(3) 1.0387(2) 0.0899(17) Uani 0.686(2) 1 d PDU A 1
C28 C 0.8492(4) 0.4695(3) 0.9949(3) 0.0879(16) Uani 0.686(2) 1 d PDU A 1
C29 C 0.7876(8) 0.4602(5) 1.0994(3) 0.114(2) Uani 0.686(2) 1 d PDU A 1
H291 H 0.8517 0.4390 1.1152 0.171 Uiso 0.686(2) 1 calc PR A 1
H292 H 0.7238 0.4474 1.1212 0.171 Uiso 0.686(2) 1 calc PR A 1
H293 H 0.7965 0.5075 1.1012 0.171 Uiso 0.686(2) 1 calc PR A 1
C30 C 0.7667(8) 0.3653(3) 1.0387(5) 0.118(3) Uani 0.686(2) 1 d PDU A 1
H301 H 0.8276 0.3473 1.0600 0.177 Uiso 0.686(2) 1 calc PR A 1
H302 H 0.7692 0.3493 0.9997 0.177 Uiso 0.686(2) 1 calc PR A 1
H303 H 0.6988 0.3517 1.0564 0.177 Uiso 0.686(2) 1 calc PR A 1
C31 C 0.8849(8) 0.5376(4) 1.0139(4) 0.117(3) Uani 0.686(2) 1 d PDU A 1
H311 H 0.9583 0.5461 1.0004 0.175 Uiso 0.686(2) 1 calc PR A 1
H312 H 0.8834 0.5400 1.0553 0.175 Uiso 0.686(2) 1 calc PR A 1
H313 H 0.8356 0.5702 0.9982 0.175 Uiso 0.686(2) 1 calc PR A 1
C32 C 0.9472(6) 0.4308(5) 0.9777(4) 0.120(3) Uani 0.686(2) 1 d PDU A 1
H321 H 1.0079 0.4603 0.9710 0.180 Uiso 0.686(2) 1 calc PR A 1
H322 H 0.9313 0.4065 0.9430 0.180 Uiso 0.686(2) 1 calc PR A 1
H323 H 0.9660 0.4002 1.0080 0.180 Uiso 0.686(2) 1 calc PR A 1
B3 B 0.6810(4) 0.6360(3) 0.7834(3) 0.0550(13) Uani 0.686(2) 1 d PDU A 1
O5 O 0.7729(4) 0.6044(3) 0.7968(2) 0.0824(15) Uani 0.686(2) 1 d PDU A 1
O6 O 0.7022(4) 0.6965(3) 0.7661(3) 0.1072(17) Uani 0.686(2) 1 d PDU A 1
C33 C 0.8583(4) 0.6304(3) 0.7614(3) 0.0976(17) Uani 0.686(2) 1 d PDU A 1
C34 C 0.8145(5) 0.6972(3) 0.7471(3) 0.1071(18) Uani 0.686(2) 1 d PDU A 1
C35 C 0.9614(5) 0.6294(5) 0.7965(4) 0.113(2) Uani 0.686(2) 1 d PDU A 1
H351 H 1.0046 0.6681 0.7879 0.169 Uiso 0.686(2) 1 calc PR A 1
H352 H 1.0032 0.5903 0.7873 0.169 Uiso 0.686(2) 1 calc PR A 1
H353 H 0.9429 0.6291 0.8368 0.169 Uiso 0.686(2) 1 calc PR A 1
C36 C 0.8752(7) 0.5813(5) 0.7143(3) 0.116(3) Uani 0.686(2) 1 d PDU A 1
H361 H 0.8079 0.5759 0.6931 0.175 Uiso 0.686(2) 1 calc PR A 1
H362 H 0.8968 0.5395 0.7305 0.175 Uiso 0.686(2) 1 calc PR A 1
H363 H 0.9320 0.5969 0.6887 0.175 Uiso 0.686(2) 1 calc PR A 1
C37 C 0.8712(8) 0.7500(4) 0.7815(5) 0.119(3) Uani 0.686(2) 1 d PDU A 1
H371 H 0.8176 0.7810 0.7958 0.178 Uiso 0.686(2) 1 calc PR A 1
H372 H 0.9231 0.7729 0.7573 0.178 Uiso 0.686(2) 1 calc PR A 1
H373 H 0.9093 0.7301 0.8134 0.178 Uiso 0.686(2) 1 calc PR A 1
C38 C 0.8136(10) 0.7169(6) 0.6850(3) 0.134(3) Uani 0.686(2) 1 d PDU A 1
H381 H 0.8871 0.7276 0.6729 0.201 Uiso 0.686(2) 1 calc PR A 1
H382 H 0.7669 0.7549 0.6799 0.201 Uiso 0.686(2) 1 calc PR A 1
H383 H 0.7861 0.6808 0.6621 0.201 Uiso 0.686(2) 1 calc PR A 1
B4 B 0.2863(5) 0.7633(3) 0.7668(4) 0.0603(15) Uani 0.686(2) 1 d PDU A 1
O7 O 0.3611(4) 0.7752(2) 0.7266(2) 0.0863(13) Uani 0.686(2) 1 d PDU A 1
O8 O 0.2074(5) 0.8077(3) 0.7677(3) 0.0882(15) Uani 0.686(2) 1 d PDU A 1
C39 C 0.3398(5) 0.8379(3) 0.7019(3) 0.0898(17) Uani 0.686(2) 1 d PDU A 1
C40 C 0.2394(6) 0.8615(3) 0.7332(3) 0.105(2) Uani 0.686(2) 1 d PDU A 1
C41 C 0.4395(7) 0.8803(5) 0.7125(5) 0.138(4) Uani 0.686(2) 1 d PDU A 1
H411 H 0.4826 0.8613 0.7431 0.207 Uiso 0.686(2) 1 calc PR A 1
H412 H 0.4165 0.9242 0.7234 0.207 Uiso 0.686(2) 1 calc PR A 1
H413 H 0.4830 0.8825 0.6780 0.207 Uiso 0.686(2) 1 calc PR A 1
C42 C 0.3333(9) 0.8287(5) 0.6385(3) 0.115(3) Uani 0.686(2) 1 d PDU A 1
H421 H 0.4037 0.8145 0.6242 0.172 Uiso 0.686(2) 1 calc PR A 1
H422 H 0.3133 0.8700 0.6207 0.172 Uiso 0.686(2) 1 calc PR A 1
H423 H 0.2788 0.7957 0.6297 0.172 Uiso 0.686(2) 1 calc PR A 1
C43 C 0.2713(10) 0.9168(4) 0.7738(4) 0.133(3) Uani 0.686(2) 1 d PDU A 1
H431 H 0.3488 0.9255 0.7703 0.199 Uiso 0.686(2) 1 calc PR A 1
H432 H 0.2548 0.9040 0.8128 0.199 Uiso 0.686(2) 1 calc PR A 1
H433 H 0.2306 0.9562 0.7642 0.199 Uiso 0.686(2) 1 calc PR A 1
C44 C 0.1463(7) 0.8844(6) 0.6969(4) 0.126(3) Uani 0.686(2) 1 d PDU A 1
H441 H 0.1077 0.8466 0.6818 0.189 Uiso 0.686(2) 1 calc PR A 1
H442 H 0.1741 0.9107 0.6656 0.189 Uiso 0.686(2) 1 calc PR A 1
H443 H 0.0969 0.9106 0.7199 0.189 Uiso 0.686(2) 1 calc PR A 1
B5 B 0.0600(9) 0.6955(3) 0.9559(3) 0.0478(12) Uani 0.686(2) 1 d PDU A 1
O9 O 0.0135(4) 0.7398(2) 0.92197(17) 0.0707(10) Uani 0.686(2) 1 d PDU A 1
O10 O 0.0414(3) 0.7072(2) 1.01129(15) 0.0651(9) Uani 0.686(2) 1 d PDU A 1
C45 C -0.0285(5) 0.7919(2) 0.9572(2) 0.0815(15) Uani 0.686(2) 1 d PDU A 1
C46 C -0.0418(4) 0.7570(3) 1.0140(2) 0.0757(15) Uani 0.686(2) 1 d PDU A 1
C47 C 0.0545(7) 0.8462(3) 0.9557(4) 0.112(3) Uani 0.686(2) 1 d PDU A 1
H471 H 0.1085 0.8389 0.9854 0.168 Uiso 0.686(2) 1 calc PR A 1
H472 H 0.0186 0.8880 0.9621 0.168 Uiso 0.686(2) 1 calc PR A 1
H473 H 0.0902 0.8466 0.9187 0.168 Uiso 0.686(2) 1 calc PR A 1
C48 C -0.1290(6) 0.8180(4) 0.9295(4) 0.103(2) Uani 0.686(2) 1 d PDU A 1
H481 H -0.1092 0.8420 0.8952 0.154 Uiso 0.686(2) 1 calc PR A 1
H482 H -0.1663 0.8473 0.9557 0.154 Uiso 0.686(2) 1 calc PR A 1
H483 H -0.1768 0.7818 0.9195 0.154 Uiso 0.686(2) 1 calc PR A 1
C49 C -0.0173(7) 0.8027(4) 1.0626(3) 0.103(2) Uani 0.686(2) 1 d PDU A 1
H491 H -0.0697 0.8384 1.0627 0.155 Uiso 0.686(2) 1 calc PR A 1
H492 H 0.0557 0.8203 1.0582 0.155 Uiso 0.686(2) 1 calc PR A 1
H493 H -0.0221 0.7789 1.0984 0.155 Uiso 0.686(2) 1 calc PR A 1
C50 C -0.1494(5) 0.7233(4) 1.0245(4) 0.102(2) Uani 0.686(2) 1 d PDU A 1
H501 H -0.1524 0.7080 1.0637 0.153 Uiso 0.686(2) 1 calc PR A 1
H502 H -0.1566 0.6862 0.9988 0.153 Uiso 0.686(2) 1 calc PR A 1
H503 H -0.2085 0.7541 1.0177 0.153 Uiso 0.686(2) 1 calc PR A 1
C1A C 0.3336(5) 0.5260(4) 0.9130(3) 0.040(2) Uani 0.314(2) 1 d PDU A 2
C2A C 0.2509(6) 0.5690(3) 0.8962(3) 0.0388(19) Uani 0.314(2) 1 d PDU A 2
C3A C 0.2873(6) 0.6018(3) 0.8476(3) 0.044(2) Uani 0.314(2) 1 d PDU A 2
C4A C 0.3917(5) 0.5798(4) 0.8349(4) 0.043(2) Uani 0.314(2) 1 d PDU A 2
C5A C 0.4202(5) 0.5324(4) 0.8749(3) 0.044(2) Uani 0.314(2) 1 d PDU A 2
C6A C 0.3444(5) 0.5058(4) 0.9683(3) 0.0479(19) Uani 0.314(2) 1 d PDU A 2
C7A C 0.2567(6) 0.5210(4) 1.0060(3) 0.0437(18) Uani 0.314(2) 1 d PDU A 2
C8A C 0.1777(7) 0.5657(5) 0.9898(3) 0.040(2) Uani 0.314(2) 1 d PDU A 2
H8A H 0.1212 0.5763 1.0154 0.048 Uiso 0.314(2) 1 calc PR A 2
C9A C 0.1803(5) 0.5963(3) 0.9346(3) 0.0374(16) Uani 0.314(2) 1 d PDU A 2
C10A C 0.1296(7) 0.6566(4) 0.9170(3) 0.035(2) Uani 0.314(2) 1 d PDU A 2
C11A C 0.1654(6) 0.6879(4) 0.8676(3) 0.044(2) Uani 0.314(2) 1 d PDU A 2
H11A H 0.1316 0.7275 0.8568 0.053 Uiso 0.314(2) 1 calc PR A 2
C12A C 0.2509(6) 0.6628(3) 0.8325(3) 0.0433(18) Uani 0.314(2) 1 d PDU A 2
C13A C 0.3179(8) 0.6989(5) 0.7933(6) 0.048(3) Uani 0.314(2) 1 d PDU A 2
C14A C 0.4232(6) 0.6769(4) 0.7835(4) 0.051(2) Uani 0.314(2) 1 d PDU A 2
H14A H 0.4686 0.7025 0.7599 0.061 Uiso 0.314(2) 1 calc PR A 2
C15A C 0.4665(5) 0.6180(4) 0.8070(4) 0.052(2) Uani 0.314(2) 1 d PDU A 2
C16A C 0.5778(6) 0.5984(6) 0.8137(5) 0.062(3) Uani 0.314(2) 1 d PDU A 2
C17A C 0.6045(6) 0.5517(6) 0.8545(5) 0.052(3) Uani 0.314(2) 1 d PDU A 2
H17A H 0.6783 0.5400 0.8588 0.062 Uiso 0.314(2) 1 calc PR A 2
C18A C 0.5256(5) 0.5201(4) 0.8903(3) 0.055(2) Uani 0.314(2) 1 d PDU A 2
C19A C 0.5396(6) 0.4920(4) 0.9462(3) 0.054(2) Uani 0.314(2) 1 d PDU A 2
C20A C 0.4511(7) 0.4829(7) 0.9821(4) 0.050(3) Uani 0.314(2) 1 d PDU A 2
H20A H 0.4618 0.4608 1.0170 0.060 Uiso 0.314(2) 1 calc PR A 2
B1A B 0.2524(13) 0.4982(10) 1.0688(4) 0.070(3) Uani 0.314(2) 1 d PDU A 2
O1A O 0.1656(10) 0.5157(8) 1.0993(4) 0.077(2) Uani 0.314(2) 1 d PDU A 2
O2A O 0.3167(7) 0.4547(5) 1.0955(3) 0.0712(19) Uani 0.314(2) 1 d PDU A 2
C21A C 0.1868(9) 0.4945(6) 1.1574(4) 0.095(2) Uani 0.314(2) 1 d PDU A 2
C22A C 0.2540(8) 0.4334(5) 1.1448(4) 0.101(3) Uani 0.314(2) 1 d PDU A 2
C23A C 0.2463(14) 0.5494(8) 1.1865(7) 0.112(3) Uani 0.314(2) 1 d PDU A 2
H234 H 0.2084 0.5612 1.2214 0.168 Uiso 0.314(2) 1 calc PR A 2
H235 H 0.2491 0.5872 1.1613 0.168 Uiso 0.314(2) 1 calc PR A 2
H236 H 0.3198 0.5354 1.1956 0.168 Uiso 0.314(2) 1 calc PR A 2
C24A C 0.0803(10) 0.4859(10) 1.1867(7) 0.093(3) Uani 0.314(2) 1 d PDU A 2
H244 H 0.0436 0.5281 1.1893 0.139 Uiso 0.314(2) 1 calc PR A 2
H245 H 0.0922 0.4686 1.2248 0.139 Uiso 0.314(2) 1 calc PR A 2
H246 H 0.0354 0.4556 1.1651 0.139 Uiso 0.314(2) 1 calc PR A 2
C25A C 0.3308(12) 0.4183(9) 1.1921(5) 0.108(3) Uani 0.314(2) 1 d PDU A 2
H254 H 0.4044 0.4295 1.1806 0.163 Uiso 0.314(2) 1 calc PR A 2
H255 H 0.3269 0.3719 1.2012 0.163 Uiso 0.314(2) 1 calc PR A 2
H256 H 0.3110 0.4439 1.2256 0.163 Uiso 0.314(2) 1 calc PR A 2
C26A C 0.1909(13) 0.3733(6) 1.1276(8) 0.115(4) Uani 0.314(2) 1 d PDU A 2
H264 H 0.1147 0.3791 1.1375 0.173 Uiso 0.314(2) 1 calc PR A 2
H265 H 0.2198 0.3352 1.1475 0.173 Uiso 0.314(2) 1 calc PR A 2
H266 H 0.1975 0.3668 1.0867 0.173 Uiso 0.314(2) 1 calc PR A 2
B2A B 0.056(3) 0.6958(7) 0.9595(8) 0.058(3) Uani 0.314(2) 1 d PDU A 2
O3A O 0.0281(8) 0.7583(4) 0.9517(4) 0.0749(19) Uani 0.314(2) 1 d PDU A 2
O4A O 0.0086(7) 0.6700(4) 1.0058(3) 0.0673(18) Uani 0.314(2) 1 d PDU A 2
C27A C -0.0490(8) 0.7768(4) 0.9950(4) 0.088(3) Uani 0.314(2) 1 d PDU A 2
C28A C -0.0298(8) 0.7244(5) 1.0397(3) 0.087(2) Uani 0.314(2) 1 d PDU A 2
C29A C -0.0239(14) 0.8460(5) 1.0125(7) 0.112(3) Uani 0.314(2) 1 d PDU A 2
H294 H -0.0480 0.8760 0.9829 0.167 Uiso 0.314(2) 1 calc PR A 2
H295 H 0.0541 0.8507 1.0181 0.167 Uiso 0.314(2) 1 calc PR A 2
H296 H -0.0615 0.8560 1.0479 0.167 Uiso 0.314(2) 1 calc PR A 2
C30A C -0.1595(9) 0.7779(8) 0.9671(7) 0.103(3) Uani 0.314(2) 1 d PDU A 2
H304 H -0.1865 0.8227 0.9659 0.154 Uiso 0.314(2) 1 calc PR A 2
H305 H -0.2095 0.7508 0.9889 0.154 Uiso 0.314(2) 1 calc PR A 2
H306 H -0.1537 0.7609 0.9285 0.154 Uiso 0.314(2) 1 calc PR A 2
C31A C 0.0609(12) 0.7440(8) 1.0795(6) 0.109(4) Uani 0.314(2) 1 d PDU A 2
H314 H 0.0811 0.7893 1.0723 0.164 Uiso 0.314(2) 1 calc PR A 2
H315 H 0.1235 0.7158 1.0731 0.164 Uiso 0.314(2) 1 calc PR A 2
H316 H 0.0365 0.7395 1.1187 0.164 Uiso 0.314(2) 1 calc PR A 2
C32A C -0.1267(11) 0.7021(7) 1.0736(6) 0.102(4) Uani 0.314(2) 1 d PDU A 2
H324 H -0.1909 0.7022 1.0494 0.153 Uiso 0.314(2) 1 calc PR A 2
H325 H -0.1380 0.7318 1.1055 0.153 Uiso 0.314(2) 1 calc PR A 2
H326 H -0.1139 0.6581 1.0878 0.153 Uiso 0.314(2) 1 calc PR A 2
B3A B 0.2806(9) 0.7673(7) 0.7701(14) 0.071(3) Uani 0.314(2) 1 d PDU A 2
O5A O 0.3506(6) 0.8160(4) 0.7587(5) 0.081(2) Uani 0.314(2) 1 d PDU A 2
O6A O 0.1772(7) 0.7864(4) 0.7665(5) 0.075(2) Uani 0.314(2) 1 d PDU A 2
C33A C 0.2901(8) 0.8681(4) 0.7319(5) 0.100(2) Uani 0.314(2) 1 d PDU A 2
C34A C 0.1774(7) 0.8562(5) 0.7556(5) 0.100(2) Uani 0.314(2) 1 d PDU A 2
C35A C 0.3426(13) 0.9320(5) 0.7485(8) 0.108(4) Uani 0.314(2) 1 d PDU A 2
H354 H 0.3124 0.9673 0.7255 0.162 Uiso 0.314(2) 1 calc PR A 2
H355 H 0.4206 0.9293 0.7420 0.162 Uiso 0.314(2) 1 calc PR A 2
H356 H 0.3287 0.9407 0.7886 0.162 Uiso 0.314(2) 1 calc PR A 2
C36A C 0.3052(14) 0.8615(9) 0.6685(4) 0.109(3) Uani 0.314(2) 1 d PDU A 2
H364 H 0.3800 0.8719 0.6586 0.163 Uiso 0.314(2) 1 calc PR A 2
H365 H 0.2564 0.8916 0.6490 0.163 Uiso 0.314(2) 1 calc PR A 2
H366 H 0.2888 0.8168 0.6570 0.163 Uiso 0.314(2) 1 calc PR A 2
C37A C 0.1631(14) 0.8900(7) 0.8123(6) 0.112(5) Uani 0.314(2) 1 d PDU A 2
H374 H 0.2053 0.8672 0.8412 0.168 Uiso 0.314(2) 1 calc PR A 2
H375 H 0.0866 0.8895 0.8229 0.168 Uiso 0.314(2) 1 calc PR A 2
H376 H 0.1880 0.9351 0.8094 0.168 Uiso 0.314(2) 1 calc PR A 2
C38A C 0.0822(10) 0.8716(8) 0.7175(7) 0.107(4) Uani 0.314(2) 1 d PDU A 2
H384 H 0.0911 0.8490 0.6812 0.161 Uiso 0.314(2) 1 calc PR A 2
H385 H 0.0787 0.9186 0.7109 0.161 Uiso 0.314(2) 1 calc PR A 2
H386 H 0.0153 0.8570 0.7356 0.161 Uiso 0.314(2) 1 calc PR A 2
B4A B 0.6674(7) 0.6315(9) 0.7758(8) 0.076(3) Uani 0.314(2) 1 d PDU A 2
O7A O 0.7546(7) 0.5912(5) 0.7812(5) 0.075(2) Uani 0.314(2) 1 d PDU A 2
O8A O 0.6945(7) 0.6782(5) 0.7372(4) 0.0746(19) Uani 0.314(2) 1 d PDU A 2
C39A C 0.8484(7) 0.6344(6) 0.7825(5) 0.099(2) Uani 0.314(2) 1 d PDU A 2
C40A C 0.8092(8) 0.6911(5) 0.7468(5) 0.108(2) Uani 0.314(2) 1 d PDU A 2
C41A C 0.8737(12) 0.6481(9) 0.8441(5) 0.106(4) Uani 0.314(2) 1 d PDU A 2
H414 H 0.8067 0.6585 0.8643 0.160 Uiso 0.314(2) 1 calc PR A 2
H415 H 0.9234 0.6851 0.8466 0.160 Uiso 0.314(2) 1 calc PR A 2
H416 H 0.9072 0.6097 0.8611 0.160 Uiso 0.314(2) 1 calc PR A 2
C42A C 0.9424(9) 0.5946(8) 0.7599(7) 0.103(3) Uani 0.314(2) 1 d PDU A 2
H424 H 0.9150 0.5603 0.7349 0.154 Uiso 0.314(2) 1 calc PR A 2
H425 H 0.9815 0.5748 0.7915 0.154 Uiso 0.314(2) 1 calc PR A 2
H426 H 0.9914 0.6229 0.7386 0.154 Uiso 0.314(2) 1 calc PR A 2
C43A C 0.8146(15) 0.7546(6) 0.7796(8) 0.114(3) Uani 0.314(2) 1 d PDU A 2
H434 H 0.8820 0.7772 0.7705 0.172 Uiso 0.314(2) 1 calc PR A 2
H435 H 0.8121 0.7454 0.8202 0.172 Uiso 0.314(2) 1 calc PR A 2
H436 H 0.7532 0.7821 0.7691 0.172 Uiso 0.314(2) 1 calc PR A 2
C44A C 0.8618(13) 0.6999(10) 0.6889(6) 0.116(4) Uani 0.314(2) 1 d PDU A 2
H444 H 0.9403 0.6963 0.6927 0.175 Uiso 0.314(2) 1 calc PR A 2
H445 H 0.8433 0.7429 0.6739 0.175 Uiso 0.314(2) 1 calc PR A 2
H446 H 0.8355 0.6662 0.6631 0.175 Uiso 0.314(2) 1 calc PR A 2
B5A B 0.6583(8) 0.4791(18) 0.9658(5) 0.068(3) Uani 0.314(2) 1 d PDU A 2
O9A O 0.6807(7) 0.4826(7) 1.0212(5) 0.076(2) Uani 0.314(2) 1 d PDU A 2
O10A O 0.7460(8) 0.4690(7) 0.9335(4) 0.078(2) Uani 0.314(2) 1 d PDU A 2
C45A C 0.7938(8) 0.4645(6) 1.0290(4) 0.096(2) Uani 0.314(2) 1 d PDU A 2
C46A C 0.8390(7) 0.4800(6) 0.9706(5) 0.096(2) Uani 0.314(2) 1 d PDU A 2
C47A C 0.8362(14) 0.5046(9) 1.0779(5) 0.112(4) Uani 0.314(2) 1 d PDU A 2
H474 H 0.7786 0.5110 1.1057 0.169 Uiso 0.314(2) 1 calc PR A 2
H475 H 0.8607 0.5470 1.0639 0.169 Uiso 0.314(2) 1 calc PR A 2
H476 H 0.8968 0.4818 1.0957 0.169 Uiso 0.314(2) 1 calc PR A 2
C48A C 0.7945(14) 0.3941(7) 1.0482(7) 0.107(3) Uani 0.314(2) 1 d PDU A 2
H484 H 0.7305 0.3857 1.0715 0.160 Uiso 0.314(2) 1 calc PR A 2
H485 H 0.8597 0.3858 1.0705 0.160 Uiso 0.314(2) 1 calc PR A 2
H486 H 0.7936 0.3655 1.0151 0.160 Uiso 0.314(2) 1 calc PR A 2
C49A C 0.8665(14) 0.5518(6) 0.9655(7) 0.110(4) Uani 0.314(2) 1 d PDU A 2
H494 H 0.8185 0.5723 0.9378 0.165 Uiso 0.314(2) 1 calc PR A 2
H495 H 0.9416 0.5566 0.9531 0.165 Uiso 0.314(2) 1 calc PR A 2
H496 H 0.8572 0.5729 1.0024 0.165 Uiso 0.314(2) 1 calc PR A 2
C50A C 0.9312(10) 0.4391(9) 0.9484(7) 0.105(3) Uani 0.314(2) 1 d PDU A 2
H504 H 0.9441 0.4496 0.9086 0.158 Uiso 0.314(2) 1 calc PR A 2
H505 H 0.9127 0.3929 0.9519 0.158 Uiso 0.314(2) 1 calc PR A 2
H506 H 0.9965 0.4482 0.9704 0.158 Uiso 0.314(2) 1 calc PR 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
C1 C6 1.374(5) . ?
C1 C2 1.412(5) . ?
C1 C5 1.413(5) . ?
C2 C9 1.384(5) . ?
C2 C3 1.401(5) . ?
C3 C12 1.383(5) . ?
C3 C4 1.405(5) . ?
C4 C15 1.383(5) . ?
C4 C5 1.406(5) . ?
C5 C18 1.379(5) . ?
C6 C20 1.441(5) . ?
C6 C7 1.451(5) . ?
C7 C8 1.401(6) . ?
C7 B1 1.577(5) . ?
C8 C9 1.448(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.451(5) . ?
C10 C11 1.403(5) . ?
C10 B2 1.567(6) . ?
C11 C12 1.449(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.442(5) . ?
C13 C14 1.397(5) . ?
C13 B3 1.568(5) . ?
C14 C15 1.435(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.450(5) . ?
C16 C17 1.391(5) . ?
C16 B4 1.565(5) . ?
C17 C18 1.446(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.456(5) . ?
C19 C20 1.400(5) . ?
C19 B5 1.571(5) . ?
C20 H20 0.9500 . ?
B1 O1 1.343(6) . ?
B1 O2 1.350(5) . ?
O1 C21 1.462(6) . ?
O2 C22 1.450(5) . ?
C21 C24 1.506(6) . ?
C21 C23 1.511(6) . ?
C21 C22 1.544(7) . ?
C22 C25 1.502(6) . ?
C22 C26 1.526(6) . ?
C23 H231 0.9800 . ?
C23 H232 0.9800 . ?
C23 H233 0.9800 . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
B2 O4 1.344(6) . ?
B2 O3 1.344(6) . ?
O3 C27 1.444(6) . ?
O4 C28 1.450(6) . ?
C27 C29 1.505(6) . ?
C27 C28 1.525(7) . ?
C27 C30 1.532(6) . ?
C28 C32 1.507(6) . ?
C28 C31 1.535(7) . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
B3 O6 1.336(6) . ?
B3 O5 1.349(5) . ?
O5 C33 1.450(6) . ?
O6 C34 1.462(6) . ?
C33 C34 1.514(7) . ?
C33 C36 1.518(6) . ?
C33 C35 1.523(6) . ?
C34 C38 1.525(6) . ?
C34 C37 1.528(6) . ?
C35 H351 0.9800 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C37 H371 0.9800 . ?
C37 H372 0.9800 . ?
C37 H373 0.9800 . ?
C38 H381 0.9800 . ?
C38 H382 0.9800 . ?
C38 H383 0.9800 . ?
B4 O8 1.337(6) . ?
B4 O7 1.350(6) . ?
O7 C39 1.439(5) . ?
O8 C40 1.431(6) . ?
C39 C42 1.512(6) . ?
C39 C40 1.527(7) . ?
C39 C41 1.532(6) . ?
C40 C44 1.512(6) . ?
C40 C43 1.540(7) . ?
C41 H411 0.9800 . ?
C41 H412 0.9800 . ?
C41 H413 0.9800 . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C43 H431 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
B5 O9 1.342(6) . ?
B5 O10 1.352(5) . ?
O9 C45 1.455(5) . ?
O10 C46 1.454(5) . ?
C45 C48 1.506(6) . ?
C45 C47 1.518(6) . ?
C45 C46 1.530(7) . ?
C46 C49 1.514(6) . ?
C46 C50 1.523(6) . ?
C47 H471 0.9800 . ?
C47 H472 0.9800 . ?
C47 H473 0.9800 . ?
C48 H481 0.9800 . ?
C48 H482 0.9800 . ?
C48 H483 0.9800 . ?
C49 H491 0.9800 . ?
C49 H492 0.9800 . ?
C49 H493 0.9800 . ?
C50 H501 0.9800 . ?
C50 H502 0.9800 . ?
C50 H503 0.9800 . ?
C1A C6A 1.378(6) . ?
C1A C5A 1.406(6) . ?
C1A C2A 1.410(6) . ?
C2A C9A 1.380(6) . ?
C2A C3A 1.406(6) . ?
C3A C12A 1.379(7) . ?
C3A C4A 1.403(6) . ?
C4A C15A 1.383(6) . ?
C4A C5A 1.403(6) . ?
C5A C18A 1.379(6) . ?
C6A C7A 1.440(6) . ?
C6A C20A 1.441(6) . ?
C7A C8A 1.397(6) . ?
C7A B1A 1.556(7) . ?
C8A C9A 1.449(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.450(6) . ?
C10A C11A 1.406(7) . ?
C10A B2A 1.578(7) . ?
C11A C12A 1.442(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.448(6) . ?
C13A C14A 1.400(7) . ?
C13A B3A 1.580(7) . ?
C14A C15A 1.436(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.447(6) . ?
C16A C17A 1.400(7) . ?
C16A B4A 1.581(7) . ?
C17A C18A 1.448(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.453(6) . ?
C19A C20A 1.398(7) . ?
C19A B5A 1.564(7) . ?
C20A H20A 0.9500 . ?
B1A O1A 1.345(7) . ?
B1A O2A 1.354(7) . ?
O1A C21A 1.465(7) . ?
O2A C22A 1.468(7) . ?
C21A C24A 1.500(7) . ?
C21A C23A 1.513(7) . ?
C21A C22A 1.537(8) . ?
C22A C25A 1.501(7) . ?
C22A C26A 1.518(7) . ?
C23A H234 0.9800 . ?
C23A H235 0.9800 . ?
C23A H236 0.9800 . ?
C24A H244 0.9800 . ?
C24A H245 0.9800 . ?
C24A H246 0.9800 . ?
C25A H254 0.9800 . ?
C25A H255 0.9800 . ?
C25A H256 0.9800 . ?
C26A H264 0.9800 . ?
C26A H265 0.9800 . ?
C26A H266 0.9800 . ?
B2A O3A 1.343(7) . ?
B2A O4A 1.350(7) . ?
O3A C27A 1.452(7) . ?
O4A C28A 1.454(7) . ?
C27A C29A 1.513(7) . ?
C27A C30A 1.519(7) . ?
C27A C28A 1.528(8) . ?
C28A C32A 1.514(7) . ?
C28A C31A 1.520(7) . ?
C29A H294 0.9800 . ?
C29A H295 0.9800 . ?
C29A H296 0.9800 . ?
C30A H304 0.9800 . ?
C30A H305 0.9800 . ?
C30A H306 0.9800 . ?
C31A H314 0.9800 . ?
C31A H315 0.9800 . ?
C31A H316 0.9800 . ?
C32A H324 0.9800 . ?
C32A H325 0.9800 . ?
C32A H326 0.9800 . ?
B3A O6A 1.343(7) . ?
B3A O5A 1.351(7) . ?
O5A C33A 1.453(7) . ?
O6A C34A 1.459(7) . ?
C33A C36A 1.515(7) . ?
C33A C35A 1.518(7) . ?
C33A C34A 1.525(8) . ?
C34A C38A 1.518(7) . ?
C34A C37A 1.520(7) . ?
C35A H354 0.9800 . ?
C35A H355 0.9800 . ?
C35A H356 0.9800 . ?
C36A H364 0.9800 . ?
C36A H365 0.9800 . ?
C36A H366 0.9800 . ?
C37A H374 0.9800 . ?
C37A H375 0.9800 . ?
C37A H376 0.9800 . ?
C38A H384 0.9800 . ?
C38A H385 0.9800 . ?
C38A H386 0.9800 . ?
B4A O8A 1.366(7) . ?
B4A O7A 1.368(7) . ?
O7A C39A 1.463(7) . ?
O8A C40A 1.463(7) . ?
C39A C41A 1.515(7) . ?
C39A C40A 1.518(8) . ?
C39A C42A 1.521(7) . ?
C40A C43A 1.520(7) . ?
C40A C44A 1.525(7) . ?
C41A H414 0.9800 . ?
C41A H415 0.9800 . ?
C41A H416 0.9800 . ?
C42A H424 0.9800 . ?
C42A H425 0.9800 . ?
C42A H426 0.9800 . ?
C43A H434 0.9800 . ?
C43A H435 0.9800 . ?
C43A H436 0.9800 . ?
C44A H444 0.9800 . ?
C44A H445 0.9800 . ?
C44A H446 0.9800 . ?
B5A O9A 1.341(7) . ?
B5A O10A 1.344(7) . ?
O9A C45A 1.461(7) . ?
O10A C46A 1.465(7) . ?
C45A C47A 1.514(7) . ?
C45A C48A 1.516(7) . ?
C45A C46A 1.524(8) . ?
C46A C50A 1.512(7) . ?
C46A C49A 1.520(7) . ?
C47A H474 0.9800 . ?
C47A H475 0.9800 . ?
C47A H476 0.9800 . ?
C48A H484 0.9800 . ?
C48A H485 0.9800 . ?
C48A H486 0.9800 . ?
C49A H494 0.9800 . ?
C49A H495 0.9800 . ?
C49A H496 0.9800 . ?
C50A H504 0.9800 . ?
C50A H505 0.9800 . ?
C50A H506 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.0(4) . . ?
C6 C1 C5 123.4(4) . . ?
C2 C1 C5 108.4(3) . . ?
C9 C2 C3 123.3(4) . . ?
C9 C2 C1 122.5(4) . . ?
C3 C2 C1 107.6(4) . . ?
C12 C3 C2 122.7(4) . . ?
C12 C3 C4 122.0(4) . . ?
C2 C3 C4 108.3(4) . . ?
C15 C4 C3 122.6(4) . . ?
C15 C4 C5 122.9(4) . . ?
C3 C4 C5 108.5(4) . . ?
C18 C5 C4 123.1(4) . . ?
C18 C5 C1 122.4(4) . . ?
C4 C5 C1 107.2(3) . . ?
C1 C6 C20 114.6(4) . . ?
C1 C6 C7 117.0(3) . . ?
C20 C6 C7 127.1(4) . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 B1 118.2(4) . . ?
C6 C7 B1 122.3(4) . . ?
C7 C8 C9 122.5(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C2 C9 C8 115.0(4) . . ?
C2 C9 C10 115.2(4) . . ?
C8 C9 C10 128.8(4) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 B2 115.6(5) . . ?
C9 C10 B2 123.5(4) . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C3 C12 C13 117.0(4) . . ?
C3 C12 C11 114.6(4) . . ?
C13 C12 C11 126.7(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 B3 120.5(4) . . ?
C12 C13 B3 119.8(4) . . ?
C13 C14 C15 123.2(4) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C4 C15 C14 115.0(4) . . ?
C4 C15 C16 115.0(4) . . ?
C14 C15 C16 128.5(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 B4 117.7(4) . . ?
C15 C16 B4 121.7(4) . . ?
C16 C17 C18 122.7(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C5 C18 C17 114.0(4) . . ?
C5 C18 C19 115.8(4) . . ?
C17 C18 C19 128.8(4) . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 B5 119.3(4) . . ?
C18 C19 B5 120.2(4) . . ?
C19 C20 C6 122.8(4) . . ?
C19 C20 H20 118.6 . . ?
C6 C20 H20 118.6 . . ?
O1 B1 O2 113.2(4) . . ?
O1 B1 C7 123.6(4) . . ?
O2 B1 C7 123.1(4) . . ?
B1 O1 C21 107.4(4) . . ?
B1 O2 C22 106.7(4) . . ?
O1 C21 C24 107.9(5) . . ?
O1 C21 C23 107.3(5) . . ?
C24 C21 C23 107.5(5) . . ?
O1 C21 C22 100.7(4) . . ?
C24 C21 C22 116.4(5) . . ?
C23 C21 C22 116.2(5) . . ?
O2 C22 C25 109.8(5) . . ?
O2 C22 C26 107.5(5) . . ?
C25 C22 C26 110.4(5) . . ?
O2 C22 C21 102.2(3) . . ?
C25 C22 C21 110.3(5) . . ?
C26 C22 C21 116.1(5) . . ?
C21 C23 H231 109.5 . . ?
C21 C23 H232 109.5 . . ?
H231 C23 H232 109.5 . . ?
C21 C23 H233 109.5 . . ?
H231 C23 H233 109.5 . . ?
H232 C23 H233 109.5 . . ?
C21 C24 H241 109.5 . . ?
C21 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C21 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C22 C25 H251 109.5 . . ?
C22 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C22 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C22 C26 H261 109.5 . . ?
C22 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C22 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
O4 B2 O3 112.9(4) . . ?
O4 B2 C10 120.2(5) . . ?
O3 B2 C10 127.0(5) . . ?
B2 O3 C27 108.8(4) . . ?
B2 O4 C28 107.0(4) . . ?
O3 C27 C29 108.2(5) . . ?
O3 C27 C28 102.1(4) . . ?
C29 C27 C28 117.7(5) . . ?
O3 C27 C30 105.4(5) . . ?
C29 C27 C30 106.6(5) . . ?
C28 C27 C30 115.9(6) . . ?
O4 C28 C32 110.0(5) . . ?
O4 C28 C27 103.5(4) . . ?
C32 C28 C27 117.7(5) . . ?
O4 C28 C31 105.6(5) . . ?
C32 C28 C31 109.3(5) . . ?
C27 C28 C31 110.1(5) . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C27 C30 H301 109.5 . . ?
C27 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C27 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
C28 C31 H311 109.5 . . ?
C28 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C28 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
C28 C32 H321 109.5 . . ?
C28 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C28 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
O6 B3 O5 110.8(4) . . ?
O6 B3 C13 117.9(5) . . ?
O5 B3 C13 129.4(5) . . ?
B3 O5 C33 107.6(4) . . ?
B3 O6 C34 106.8(4) . . ?
O5 C33 C34 101.6(4) . . ?
O5 C33 C36 106.2(5) . . ?
C34 C33 C36 119.3(6) . . ?
O5 C33 C35 107.0(5) . . ?
C34 C33 C35 115.8(6) . . ?
C36 C33 C35 105.9(5) . . ?
O6 C34 C33 105.4(4) . . ?
O6 C34 C38 106.9(6) . . ?
C33 C34 C38 117.3(6) . . ?
O6 C34 C37 106.3(6) . . ?
C33 C34 C37 111.2(6) . . ?
C38 C34 C37 109.1(6) . . ?
C33 C35 H351 109.5 . . ?
C33 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C33 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C33 C36 H361 109.5 . . ?
C33 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C33 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C34 C37 H371 109.5 . . ?
C34 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C34 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C38 H381 109.5 . . ?
C34 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C34 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
O8 B4 O7 112.8(4) . . ?
O8 B4 C16 122.4(5) . . ?
O7 B4 C16 124.5(5) . . ?
B4 O7 C39 108.8(4) . . ?
B4 O8 C40 108.5(4) . . ?
O7 C39 C42 107.5(5) . . ?
O7 C39 C40 103.8(4) . . ?
C42 C39 C40 118.4(5) . . ?
O7 C39 C41 107.2(5) . . ?
C42 C39 C41 106.0(5) . . ?
C40 C39 C41 113.3(6) . . ?
O8 C40 C44 110.7(6) . . ?
O8 C40 C39 104.8(4) . . ?
C44 C40 C39 116.5(6) . . ?
O8 C40 C43 106.7(5) . . ?
C44 C40 C43 108.6(6) . . ?
C39 C40 C43 109.2(6) . . ?
C39 C41 H411 109.5 . . ?
C39 C41 H412 109.5 . . ?
H411 C41 H412 109.5 . . ?
C39 C41 H413 109.5 . . ?
H411 C41 H413 109.5 . . ?
H412 C41 H413 109.5 . . ?
C39 C42 H421 109.5 . . ?
C39 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C39 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C40 C43 H431 109.5 . . ?
C40 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C40 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C40 C44 H441 109.5 . . ?
C40 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C40 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
O9 B5 O10 112.6(3) . . ?
O9 B5 C19 127.1(4) . . ?
O10 B5 C19 119.9(5) . . ?
B5 O9 C45 108.1(4) . . ?
B5 O10 C46 106.8(4) . . ?
O9 C45 C48 108.0(5) . . ?
O9 C45 C47 106.6(5) . . ?
C48 C45 C47 106.7(5) . . ?
O9 C45 C46 101.3(3) . . ?
C48 C45 C46 117.4(5) . . ?
C47 C45 C46 116.0(5) . . ?
O10 C46 C49 109.2(5) . . ?
O10 C46 C50 107.9(5) . . ?
C49 C46 C50 109.5(5) . . ?
O10 C46 C45 102.4(3) . . ?
C49 C46 C45 110.7(5) . . ?
C50 C46 C45 116.7(5) . . ?
C45 C47 H471 109.5 . . ?
C45 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C45 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C45 C48 H481 109.5 . . ?
C45 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C45 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
C46 C49 H491 109.5 . . ?
C46 C49 H492 109.5 . . ?
H491 C49 H492 109.5 . . ?
C46 C49 H493 109.5 . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?
C46 C50 H501 109.5 . . ?
C46 C50 H502 109.5 . . ?
H501 C50 H502 109.5 . . ?
C46 C50 H503 109.5 . . ?
H501 C50 H503 109.5 . . ?
H502 C50 H503 109.5 . . ?
C6A C1A C5A 124.1(5) . . ?
C6A C1A C2A 121.8(5) . . ?
C5A C1A C2A 108.4(5) . . ?
C9A C2A C3A 123.0(5) . . ?
C9A C2A C1A 122.1(5) . . ?
C3A C2A C1A 107.3(5) . . ?
C12A C3A C4A 122.6(5) . . ?
C12A C3A C2A 122.9(5) . . ?
C4A C3A C2A 108.4(5) . . ?
C15A C4A C3A 122.5(5) . . ?
C15A C4A C5A 123.2(5) . . ?
C3A C4A C5A 108.1(5) . . ?
C18A C5A C4A 122.9(6) . . ?
C18A C5A C1A 122.4(6) . . ?
C4A C5A C1A 107.7(4) . . ?
C1A C6A C7A 116.7(5) . . ?
C1A C6A C20A 113.7(5) . . ?
C7A C6A C20A 128.5(6) . . ?
C8A C7A C6A 120.1(5) . . ?
C8A C7A B1A 115.8(6) . . ?
C6A C7A B1A 123.4(6) . . ?
C7A C8A C9A 121.1(6) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A H8A 119.4 . . ?
C2A C9A C8A 115.5(5) . . ?
C2A C9A C10A 115.8(5) . . ?
C8A C9A C10A 128.2(5) . . ?
C11A C10A C9A 119.5(6) . . ?
C11A C10A B2A 118.5(6) . . ?
C9A C10A B2A 120.3(7) . . ?
C10A C11A C12A 123.0(6) . . ?
C10A C11A H11A 118.5 . . ?
C12A C11A H11A 118.5 . . ?
C3A C12A C11A 114.6(5) . . ?
C3A C12A C13A 116.4(6) . . ?
C11A C12A C13A 127.2(6) . . ?
C14A C13A C12A 118.4(6) . . ?
C14A C13A B3A 120.1(7) . . ?
C12A C13A B3A 120.8(8) . . ?
C13A C14A C15A 123.7(6) . . ?
C13A C14A H14A 118.1 . . ?
C15A C14A H14A 118.1 . . ?
C4A C15A C14A 114.4(5) . . ?
C4A C15A C16A 115.3(5) . . ?
C14A C15A C16A 129.3(6) . . ?
C17A C16A C15A 119.5(6) . . ?
C17A C16A B4A 121.3(7) . . ?
C15A C16A B4A 119.2(7) . . ?
C16A C17A C18A 123.4(7) . . ?
C16A C17A H17A 118.3 . . ?
C18A C17A H17A 118.3 . . ?
C5A C18A C17A 113.8(6) . . ?
C5A C18A C19A 115.2(5) . . ?
C17A C18A C19A 129.1(7) . . ?
C20A C19A C18A 120.7(6) . . ?
C20A C19A B5A 122.4(8) . . ?
C18A C19A B5A 116.6(9) . . ?
C19A C20A C6A 122.6(7) . . ?
C19A C20A H20A 118.7 . . ?
C6A C20A H20A 118.7 . . ?
O1A B1A O2A 113.3(5) . . ?
O1A B1A C7A 117.4(8) . . ?
O2A B1A C7A 128.5(8) . . ?
B1A O1A C21A 106.3(5) . . ?
B1A O2A C22A 104.9(5) . . ?
O1A C21A C24A 108.0(7) . . ?
O1A C21A C23A 106.9(7) . . ?
C24A C21A C23A 107.9(6) . . ?
O1A C21A C22A 99.1(5) . . ?
C24A C21A C22A 118.1(7) . . ?
C23A C21A C22A 115.7(7) . . ?
O2A C22A C25A 108.6(6) . . ?
O2A C22A C26A 107.6(6) . . ?
C25A C22A C26A 111.0(7) . . ?
O2A C22A C21A 101.3(5) . . ?
C25A C22A C21A 111.5(7) . . ?
C26A C22A C21A 116.0(7) . . ?
C21A C23A H234 109.5 . . ?
C21A C23A H235 109.5 . . ?
H234 C23A H235 109.5 . . ?
C21A C23A H236 109.5 . . ?
H234 C23A H236 109.5 . . ?
H235 C23A H236 109.5 . . ?
C21A C24A H244 109.5 . . ?
C21A C24A H245 109.5 . . ?
H244 C24A H245 109.5 . . ?
C21A C24A H246 109.5 . . ?
H244 C24A H246 109.5 . . ?
H245 C24A H246 109.5 . . ?
C22A C25A H254 109.5 . . ?
C22A C25A H255 109.5 . . ?
H254 C25A H255 109.5 . . ?
C22A C25A H256 109.5 . . ?
H254 C25A H256 109.5 . . ?
H255 C25A H256 109.5 . . ?
C22A C26A H264 109.5 . . ?
C22A C26A H265 109.5 . . ?
H264 C26A H265 109.5 . . ?
C22A C26A H266 109.5 . . ?
H264 C26A H266 109.5 . . ?
H265 C26A H266 109.5 . . ?
O3A B2A O4A 112.0(5) . . ?
O3A B2A C10A 123.3(7) . . ?
O4A B2A C10A 124.6(7) . . ?
B2A O3A C27A 108.9(5) . . ?
B2A O4A C28A 106.7(6) . . ?
O3A C27A C29A 107.7(7) . . ?
O3A C27A C30A 106.9(6) . . ?
C29A C27A C30A 106.9(6) . . ?
O3A C27A C28A 101.5(4) . . ?
C29A C27A C28A 116.2(7) . . ?
C30A C27A C28A 116.8(7) . . ?
O4A C28A C32A 108.6(6) . . ?
O4A C28A C31A 107.6(6) . . ?
C32A C28A C31A 109.8(6) . . ?
O4A C28A C27A 102.3(4) . . ?
C32A C28A C27A 117.1(7) . . ?
C31A C28A C27A 110.8(7) . . ?
C27A C29A H294 109.5 . . ?
C27A C29A H295 109.5 . . ?
H294 C29A H295 109.5 . . ?
C27A C29A H296 109.5 . . ?
H294 C29A H296 109.5 . . ?
H295 C29A H296 109.5 . . ?
C27A C30A H304 109.5 . . ?
C27A C30A H305 109.5 . . ?
H304 C30A H305 109.5 . . ?
C27A C30A H306 109.5 . . ?
H304 C30A H306 109.5 . . ?
H305 C30A H306 109.5 . . ?
C28A C31A H314 109.5 . . ?
C28A C31A H315 109.5 . . ?
H314 C31A H315 109.5 . . ?
C28A C31A H316 109.5 . . ?
H314 C31A H316 109.5 . . ?
H315 C31A H316 109.5 . . ?
C28A C32A H324 109.5 . . ?
C28A C32A H325 109.5 . . ?
H324 C32A H325 109.5 . . ?
C28A C32A H326 109.5 . . ?
H324 C32A H326 109.5 . . ?
H325 C32A H326 109.5 . . ?
O6A B3A O5A 112.5(5) . . ?
O6A B3A C13A 124.1(8) . . ?
O5A B3A C13A 122.8(9) . . ?
B3A O5A C33A 107.6(5) . . ?
B3A O6A C34A 107.3(5) . . ?
O5A C33A C36A 107.6(7) . . ?
O5A C33A C35A 107.8(7) . . ?
C36A C33A C35A 106.3(6) . . ?
O5A C33A C34A 101.2(4) . . ?
C36A C33A C34A 117.5(7) . . ?
C35A C33A C34A 115.8(7) . . ?
O6A C34A C38A 107.9(7) . . ?
O6A C34A C37A 107.1(6) . . ?
C38A C34A C37A 109.8(6) . . ?
O6A C34A C33A 103.0(5) . . ?
C38A C34A C33A 117.4(7) . . ?
C37A C34A C33A 111.0(7) . . ?
C33A C35A H354 109.5 . . ?
C33A C35A H355 109.5 . . ?
H354 C35A H355 109.5 . . ?
C33A C35A H356 109.5 . . ?
H354 C35A H356 109.5 . . ?
H355 C35A H356 109.5 . . ?
C33A C36A H364 109.5 . . ?
C33A C36A H365 109.5 . . ?
H364 C36A H365 109.5 . . ?
C33A C36A H366 109.5 . . ?
H364 C36A H366 109.5 . . ?
H365 C36A H366 109.5 . . ?
C34A C37A H374 109.5 . . ?
C34A C37A H375 109.5 . . ?
H374 C37A H375 109.5 . . ?
C34A C37A H376 109.5 . . ?
H374 C37A H376 109.5 . . ?
H375 C37A H376 109.5 . . ?
C34A C38A H384 109.5 . . ?
C34A C38A H385 109.5 . . ?
H384 C38A H385 109.5 . . ?
C34A C38A H386 109.5 . . ?
H384 C38A H386 109.5 . . ?
H385 C38A H386 109.5 . . ?
O8A B4A O7A 107.1(7) . . ?
O8A B4A C16A 148.6(8) . . ?
O7A B4A C16A 103.9(8) . . ?
B4A O7A C39A 105.1(6) . . ?
B4A O8A C40A 105.2(5) . . ?
O7A C39A C41A 107.3(7) . . ?
O7A C39A C40A 101.6(4) . . ?
C41A C39A C40A 117.2(7) . . ?
O7A C39A C42A 105.8(6) . . ?
C41A C39A C42A 106.2(6) . . ?
C40A C39A C42A 117.6(7) . . ?
O8A C40A C39A 104.9(4) . . ?
O8A C40A C43A 106.1(7) . . ?
C39A C40A C43A 111.2(7) . . ?
O8A C40A C44A 107.3(7) . . ?
C39A C40A C44A 116.9(7) . . ?
C43A C40A C44A 109.6(6) . . ?
C39A C41A H414 109.5 . . ?
C39A C41A H415 109.5 . . ?
H414 C41A H415 109.5 . . ?
C39A C41A H416 109.5 . . ?
H414 C41A H416 109.5 . . ?
H415 C41A H416 109.5 . . ?
C39A C42A H424 109.5 . . ?
C39A C42A H425 109.5 . . ?
H424 C42A H425 109.5 . . ?
C39A C42A H426 109.5 . . ?
H424 C42A H426 109.5 . . ?
H425 C42A H426 109.5 . . ?
C40A C43A H434 109.5 . . ?
C40A C43A H435 109.5 . . ?
H434 C43A H435 109.5 . . ?
C40A C43A H436 109.5 . . ?
H434 C43A H436 109.5 . . ?
H435 C43A H436 109.5 . . ?
C40A C44A H444 109.5 . . ?
C40A C44A H445 109.5 . . ?
H444 C44A H445 109.5 . . ?
C40A C44A H446 109.5 . . ?
H444 C44A H446 109.5 . . ?
H445 C44A H446 109.5 . . ?
O9A B5A O10A 113.2(5) . . ?
O9A B5A C19A 118.3(9) . . ?
O10A B5A C19A 128.3(9) . . ?
B5A O9A C45A 108.0(5) . . ?
B5A O10A C46A 105.9(6) . . ?
O9A C45A C47A 106.9(7) . . ?
O9A C45A C48A 106.6(7) . . ?
C47A C45A C48A 106.8(6) . . ?
O9A C45A C46A 100.7(5) . . ?
C47A C45A C46A 116.8(7) . . ?
C48A C45A C46A 118.0(7) . . ?
O10A C46A C50A 107.5(7) . . ?
O10A C46A C49A 106.2(7) . . ?
C50A C46A C49A 110.1(6) . . ?
O10A C46A C45A 102.7(5) . . ?
C50A C46A C45A 118.4(7) . . ?
C49A C46A C45A 110.9(7) . . ?
C45A C47A H474 109.5 . . ?
C45A C47A H475 109.5 . . ?
H474 C47A H475 109.5 . . ?
C45A C47A H476 109.5 . . ?
H474 C47A H476 109.5 . . ?
H475 C47A H476 109.5 . . ?
C45A C48A H484 109.5 . . ?
C45A C48A H485 109.5 . . ?
H484 C48A H485 109.5 . . ?
C45A C48A H486 109.5 . . ?
H484 C48A H486 109.5 . . ?
H485 C48A H486 109.5 . . ?
C46A C49A H494 109.5 . . ?
C46A C49A H495 109.5 . . ?
H494 C49A H495 109.5 . . ?
C46A C49A H496 109.5 . . ?
H494 C49A H496 109.5 . . ?
H495 C49A H496 109.5 . . ?
C46A C50A H504 109.5 . . ?
C46A C50A H505 109.5 . . ?
H504 C50A H505 109.5 . . ?
C46A C50A H506 109.5 . . ?
H504 C50A H506 109.5 . . ?
H505 C50A H506 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
C6 C1 C2 C9 -1.2(7) . . . . ?
C5 C1 C2 C9 151.8(4) . . . . ?
C6 C1 C2 C3 -153.5(4) . . . . ?
C5 C1 C2 C3 -0.5(5) . . . . ?
C9 C2 C3 C12 0.0(7) . . . . ?
C1 C2 C3 C12 152.0(4) . . . . ?
C9 C2 C3 C4 -151.1(4) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C12 C3 C4 C15 0.9(7) . . . . ?
C2 C3 C4 C15 152.2(4) . . . . ?
C12 C3 C4 C5 -152.3(4) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C15 C4 C5 C18 -1.7(7) . . . . ?
C3 C4 C5 C18 151.4(4) . . . . ?
C15 C4 C5 C1 -152.5(4) . . . . ?
C3 C4 C5 C1 0.6(5) . . . . ?
C6 C1 C5 C18 1.5(7) . . . . ?
C2 C1 C5 C18 -151.0(4) . . . . ?
C6 C1 C5 C4 152.5(4) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
C2 C1 C6 C20 156.6(4) . . . . ?
C5 C1 C6 C20 7.7(7) . . . . ?
C2 C1 C6 C7 -11.1(6) . . . . ?
C5 C1 C6 C7 -160.1(4) . . . . ?
C1 C6 C7 C8 12.9(7) . . . . ?
C20 C6 C7 C8 -153.1(5) . . . . ?
C1 C6 C7 B1 -174.8(5) . . . . ?
C20 C6 C7 B1 19.2(8) . . . . ?
C6 C7 C8 C9 -2.8(8) . . . . ?
B1 C7 C8 C9 -175.5(6) . . . . ?
C3 C2 C9 C8 159.2(5) . . . . ?
C1 C2 C9 C8 11.2(7) . . . . ?
C3 C2 C9 C10 -10.6(6) . . . . ?
C1 C2 C9 C10 -158.5(4) . . . . ?
C7 C8 C9 C2 -9.0(8) . . . . ?
C7 C8 C9 C10 159.0(5) . . . . ?
C2 C9 C10 C11 11.3(7) . . . . ?
C8 C9 C10 C11 -156.8(5) . . . . ?
C2 C9 C10 B2 -179.5(7) . . . . ?
C8 C9 C10 B2 12.4(9) . . . . ?
C9 C10 C11 C12 -2.0(8) . . . . ?
B2 C10 C11 C12 -172.1(7) . . . . ?
C2 C3 C12 C13 -156.6(5) . . . . ?
C4 C3 C12 C13 -9.4(7) . . . . ?
C2 C3 C12 C11 9.5(7) . . . . ?
C4 C3 C12 C11 156.7(4) . . . . ?
C10 C11 C12 C3 -8.3(7) . . . . ?
C10 C11 C12 C13 156.2(6) . . . . ?
C3 C12 C13 C14 8.4(8) . . . . ?
C11 C12 C13 C14 -155.8(5) . . . . ?
C3 C12 C13 B3 179.1(5) . . . . ?
C11 C12 C13 B3 14.9(9) . . . . ?
C12 C13 C14 C15 0.9(9) . . . . ?
B3 C13 C14 C15 -169.7(5) . . . . ?
C3 C4 C15 C14 8.2(6) . . . . ?
C5 C4 C15 C14 157.6(4) . . . . ?
C3 C4 C15 C16 -159.0(5) . . . . ?
C5 C4 C15 C16 -9.6(7) . . . . ?
C13 C14 C15 C4 -9.1(7) . . . . ?
C13 C14 C15 C16 156.1(6) . . . . ?
C4 C15 C16 C17 9.6(8) . . . . ?
C14 C15 C16 C17 -155.5(5) . . . . ?
C4 C15 C16 B4 -173.6(7) . . . . ?
C14 C15 C16 B4 21.3(10) . . . . ?
C15 C16 C17 C18 1.2(9) . . . . ?
B4 C16 C17 C18 -175.8(6) . . . . ?
C4 C5 C18 C17 12.3(6) . . . . ?
C1 C5 C18 C17 158.7(4) . . . . ?
C4 C5 C18 C19 -155.1(4) . . . . ?
C1 C5 C18 C19 -8.7(6) . . . . ?
C16 C17 C18 C5 -12.0(7) . . . . ?
C16 C17 C18 C19 153.4(5) . . . . ?
C5 C18 C19 C20 6.3(6) . . . . ?
C17 C18 C19 C20 -158.8(4) . . . . ?
C5 C18 C19 B5 177.8(6) . . . . ?
C17 C18 C19 B5 12.7(8) . . . . ?
C18 C19 C20 C6 3.0(7) . . . . ?
B5 C19 C20 C6 -168.6(6) . . . . ?
C1 C6 C20 C19 -9.8(7) . . . . ?
C7 C6 C20 C19 156.5(5) . . . . ?
C8 C7 B1 O1 -164.4(8) . . . . ?
C6 C7 B1 O1 23.2(11) . . . . ?
C8 C7 B1 O2 17.4(11) . . . . ?
C6 C7 B1 O2 -155.0(7) . . . . ?
O2 B1 O1 C21 10.6(10) . . . . ?
C7 B1 O1 C21 -167.7(7) . . . . ?
O1 B1 O2 C22 10.5(10) . . . . ?
C7 B1 O2 C22 -171.1(7) . . . . ?
B1 O1 C21 C24 -147.8(7) . . . . ?
B1 O1 C21 C23 96.7(7) . . . . ?
B1 O1 C21 C22 -25.3(7) . . . . ?
B1 O2 C22 C25 -142.7(7) . . . . ?
B1 O2 C22 C26 97.2(7) . . . . ?
B1 O2 C22 C21 -25.5(7) . . . . ?
O1 C21 C22 O2 30.2(6) . . . . ?
C24 C21 C22 O2 146.5(6) . . . . ?
C23 C21 C22 O2 -85.2(6) . . . . ?
O1 C21 C22 C25 147.0(6) . . . . ?
C24 C21 C22 C25 -96.7(7) . . . . ?
C23 C21 C22 C25 31.6(7) . . . . ?
O1 C21 C22 C26 -86.4(6) . . . . ?
C24 C21 C22 C26 29.9(7) . . . . ?
C23 C21 C22 C26 158.2(6) . . . . ?
C11 C10 B2 O4 -15.1(13) . . . . ?
C9 C10 B2 O4 175.2(7) . . . . ?
C11 C10 B2 O3 166.1(10) . . . . ?
C9 C10 B2 O3 -3.6(15) . . . . ?
O4 B2 O3 C27 -4.6(12) . . . . ?
C10 B2 O3 C27 174.3(9) . . . . ?
O3 B2 O4 C28 -11.5(12) . . . . ?
C10 B2 O4 C28 169.6(8) . . . . ?
B2 O3 C27 C29 142.3(8) . . . . ?
B2 O3 C27 C28 17.5(9) . . . . ?
B2 O3 C27 C30 -104.0(9) . . . . ?
B2 O4 C28 C32 148.1(8) . . . . ?
B2 O4 C28 C27 21.5(8) . . . . ?
B2 O4 C28 C31 -94.2(8) . . . . ?
O3 C27 C28 O4 -23.2(6) . . . . ?
C29 C27 C28 O4 -141.4(6) . . . . ?
C30 C27 C28 O4 90.7(6) . . . . ?
O3 C27 C28 C32 -144.7(6) . . . . ?
C29 C27 C28 C32 97.1(8) . . . . ?
C30 C27 C28 C32 -30.7(8) . . . . ?
O3 C27 C28 C31 89.3(6) . . . . ?
C29 C27 C28 C31 -29.0(8) . . . . ?
C30 C27 C28 C31 -156.8(6) . . . . ?
C14 C13 B3 O6 16.0(10) . . . . ?
C12 C13 B3 O6 -154.5(7) . . . . ?
C14 C13 B3 O5 178.5(7) . . . . ?
C12 C13 B3 O5 8.0(11) . . . . ?
O6 B3 O5 C33 -30.2(8) . . . . ?
C13 B3 O5 C33 166.3(7) . . . . ?
O5 B3 O6 C34 22.1(9) . . . . ?
C13 B3 O6 C34 -172.4(6) . . . . ?
B3 O5 C33 C34 24.1(7) . . . . ?
B3 O5 C33 C36 -101.3(7) . . . . ?
B3 O5 C33 C35 145.9(6) . . . . ?
B3 O6 C34 C33 -5.6(8) . . . . ?
B3 O6 C34 C38 119.9(7) . . . . ?
B3 O6 C34 C37 -123.7(7) . . . . ?
O5 C33 C34 O6 -10.9(6) . . . . ?
C36 C33 C34 O6 105.3(7) . . . . ?
C35 C33 C34 O6 -126.4(6) . . . . ?
O5 C33 C34 C38 -129.7(7) . . . . ?
C36 C33 C34 C38 -13.5(8) . . . . ?
C35 C33 C34 C38 114.8(7) . . . . ?
O5 C33 C34 C37 103.8(6) . . . . ?
C36 C33 C34 C37 -140.0(6) . . . . ?
C35 C33 C34 C37 -11.7(8) . . . . ?
C17 C16 B4 O8 -5.0(13) . . . . ?
C15 C16 B4 O8 178.1(8) . . . . ?
C17 C16 B4 O7 -178.2(8) . . . . ?
C15 C16 B4 O7 4.9(14) . . . . ?
O8 B4 O7 C39 7.8(11) . . . . ?
C16 B4 O7 C39 -178.4(8) . . . . ?
O7 B4 O8 C40 -12.0(11) . . . . ?
C16 B4 O8 C40 174.1(8) . . . . ?
B4 O7 C39 C42 -126.9(8) . . . . ?
B4 O7 C39 C40 -0.6(8) . . . . ?
B4 O7 C39 C41 119.5(8) . . . . ?
B4 O8 C40 C44 137.0(8) . . . . ?
B4 O8 C40 C39 10.7(9) . . . . ?
B4 O8 C40 C43 -105.0(8) . . . . ?
O7 C39 C40 O8 -6.0(7) . . . . ?
C42 C39 C40 O8 113.0(7) . . . . ?
C41 C39 C40 O8 -121.9(7) . . . . ?
O7 C39 C40 C44 -128.6(7) . . . . ?
C42 C39 C40 C44 -9.6(8) . . . . ?
C41 C39 C40 C44 115.5(7) . . . . ?
O7 C39 C40 C43 108.0(6) . . . . ?
C42 C39 C40 C43 -133.0(7) . . . . ?
C41 C39 C40 C43 -7.9(7) . . . . ?
C20 C19 B5 O9 -172.1(9) . . . . ?
C18 C19 B5 O9 16.3(14) . . . . ?
C20 C19 B5 O10 15.1(13) . . . . ?
C18 C19 B5 O10 -156.4(7) . . . . ?
O10 B5 O9 C45 8.6(11) . . . . ?
C19 B5 O9 C45 -164.6(9) . . . . ?
O9 B5 O10 C46 11.4(11) . . . . ?
C19 B5 O10 C46 -174.9(7) . . . . ?
B5 O9 C45 C48 -147.3(7) . . . . ?
B5 O9 C45 C47 98.3(8) . . . . ?
B5 O9 C45 C46 -23.3(7) . . . . ?
B5 O10 C46 C49 -142.4(7) . . . . ?
B5 O10 C46 C50 98.7(7) . . . . ?
B5 O10 C46 C45 -25.1(7) . . . . ?
O9 C45 C46 O10 28.7(5) . . . . ?
C48 C45 C46 O10 146.0(5) . . . . ?
C47 C45 C46 O10 -86.2(5) . . . . ?
O9 C45 C46 C49 145.0(5) . . . . ?
C48 C45 C46 C49 -97.8(6) . . . . ?
C47 C45 C46 C49 30.1(6) . . . . ?
O9 C45 C46 C50 -88.9(5) . . . . ?
C48 C45 C46 C50 28.4(7) . . . . ?
C47 C45 C46 C50 156.2(5) . . . . ?
C6A C1A C2A C9A 4.0(14) . . . . ?
C5A C1A C2A C9A -150.4(8) . . . . ?
C6A C1A C2A C3A 154.3(9) . . . . ?
C5A C1A C2A C3A -0.0(10) . . . . ?
C9A C2A C3A C12A -3.6(15) . . . . ?
C1A C2A C3A C12A -153.6(8) . . . . ?
C9A C2A C3A C4A 149.4(8) . . . . ?
C1A C2A C3A C4A -0.6(11) . . . . ?
C12A C3A C4A C15A 1.0(14) . . . . ?
C2A C3A C4A C15A -152.2(9) . . . . ?
C12A C3A C4A C5A 154.1(8) . . . . ?
C2A C3A C4A C5A 0.9(11) . . . . ?
C15A C4A C5A C18A 0.6(14) . . . . ?
C3A C4A C5A C18A -152.3(9) . . . . ?
C15A C4A C5A C1A 151.9(9) . . . . ?
C3A C4A C5A C1A -1.0(11) . . . . ?
C6A C1A C5A C18A -1.5(14) . . . . ?
C2A C1A C5A C18A 152.1(9) . . . . ?
C6A C1A C5A C4A -153.0(9) . . . . ?
C2A C1A C5A C4A 0.6(10) . . . . ?
C5A C1A C6A C7A 161.0(9) . . . . ?
C2A C1A C6A C7A 10.7(14) . . . . ?
C5A C1A C6A C20A -8.1(14) . . . . ?
C2A C1A C6A C20A -158.3(10) . . . . ?
C1A C6A C7A C8A -13.3(15) . . . . ?
C20A C6A C7A C8A 153.9(12) . . . . ?
C1A C6A C7A B1A 176.1(13) . . . . ?
C20A C6A C7A B1A -17(2) . . . . ?
C6A C7A C8A C9A 1.6(17) . . . . ?
B1A C7A C8A C9A 172.9(13) . . . . ?
C3A C2A C9A C8A -161.2(9) . . . . ?
C1A C2A C9A C8A -15.5(13) . . . . ?
C3A C2A C9A C10A 10.8(13) . . . . ?
C1A C2A C9A C10A 156.5(8) . . . . ?
C7A C8A C9A C2A 12.6(15) . . . . ?
C7A C8A C9A C10A -158.2(10) . . . . ?
C2A C9A C10A C11A -9.0(13) . . . . ?
C8A C9A C10A C11A 161.8(10) . . . . ?
C2A C9A C10A B2A -174.2(17) . . . . ?
C8A C9A C10A B2A -3(2) . . . . ?
C9A C10A C11A C12A 0.3(14) . . . . ?
B2A C10A C11A C12A 165.8(17) . . . . ?
C4A C3A C12A C11A -154.7(8) . . . . ?
C2A C3A C12A C11A -5.3(13) . . . . ?
C4A C3A C12A C13A 11.5(14) . . . . ?
C2A C3A C12A C13A 160.8(10) . . . . ?
C10A C11A C12A C3A 6.8(13) . . . . ?
C10A C11A C12A C13A -157.6(11) . . . . ?
C3A C12A C13A C14A -13.8(18) . . . . ?
C11A C12A C13A C14A 150.4(10) . . . . ?
C3A C12A C13A B3A 176.1(17) . . . . ?
C11A C12A C13A B3A -20(2) . . . . ?
C12A C13A C14A C15A 4(2) . . . . ?
B3A C13A C14A C15A 174.6(17) . . . . ?
C3A C4A C15A C14A -10.4(13) . . . . ?
C5A C4A C15A C14A -159.5(9) . . . . ?
C3A C4A C15A C16A 159.9(10) . . . . ?
C5A C4A C15A C16A 10.8(15) . . . . ?
C13A C14A C15A C4A 7.6(16) . . . . ?
C13A C14A C15A C16A -161.1(13) . . . . ?
C4A C15A C16A C17A -11.4(18) . . . . ?
C14A C15A C16A C17A 157.2(12) . . . . ?
C4A C15A C16A B4A 170.1(14) . . . . ?
C14A C15A C16A B4A -21(2) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
B4A C16A C17A C18A 179.8(14) . . . . ?
C4A C5A C18A C17A -10.7(14) . . . . ?
C1A C5A C18A C17A -157.9(9) . . . . ?
C4A C5A C18A C19A 155.0(9) . . . . ?
C1A C5A C18A C19A 7.7(13) . . . . ?
C16A C17A C18A C5A 9.7(18) . . . . ?
C16A C17A C18A C19A -153.5(13) . . . . ?
C5A C18A C19A C20A -4.1(14) . . . . ?
C17A C18A C19A C20A 158.9(12) . . . . ?
C5A C18A C19A B5A -178.5(16) . . . . ?
C17A C18A C19A B5A -15(2) . . . . ?
C18A C19A C20A C6A -5.7(18) . . . . ?
B5A C19A C20A C6A 168.3(18) . . . . ?
C1A C6A C20A C19A 11.5(17) . . . . ?
C7A C6A C20A C19A -156.0(11) . . . . ?
C8A C7A B1A O1A 9(2) . . . . ?
C6A C7A B1A O1A -179.8(15) . . . . ?
C8A C7A B1A O2A 178.5(19) . . . . ?
C6A C7A B1A O2A -11(3) . . . . ?
O2A B1A O1A C21A 15(2) . . . . ?
C7A B1A O1A C21A -174.0(15) . . . . ?
O1A B1A O2A C22A 11(2) . . . . ?
C7A B1A O2A C22A -158.9(19) . . . . ?
B1A O1A C21A C24A -155.9(14) . . . . ?
B1A O1A C21A C23A 88.2(15) . . . . ?
B1A O1A C21A C22A -32.3(14) . . . . ?
B1A O2A C22A C25A -147.8(13) . . . . ?
B1A O2A C22A C26A 92.0(14) . . . . ?
B1A O2A C22A C21A -30.2(13) . . . . ?
O1A C21A C22A O2A 37.3(8) . . . . ?
C24A C21A C22A O2A 153.4(9) . . . . ?
C23A C21A C22A O2A -76.6(9) . . . . ?
O1A C21A C22A C25A 152.7(9) . . . . ?
C24A C21A C22A C25A -91.2(10) . . . . ?
C23A C21A C22A C25A 38.9(10) . . . . ?
O1A C21A C22A C26A -78.9(10) . . . . ?
C24A C21A C22A C26A 37.2(11) . . . . ?
C23A C21A C22A C26A 167.2(10) . . . . ?
C11A C10A B2A O3A -2(4) . . . . ?
C9A C10A B2A O3A 163(2) . . . . ?
C11A C10A B2A O4A 174(2) . . . . ?
C9A C10A B2A O4A -21(4) . . . . ?
O4A B2A O3A C27A -3(3) . . . . ?
C10A B2A O3A C27A 174(2) . . . . ?
O3A B2A O4A C28A -17(3) . . . . ?
C10A B2A O4A C28A 167(2) . . . . ?
B2A O3A C27A C29A 141.9(19) . . . . ?
B2A O3A C27A C30A -103.5(19) . . . . ?
B2A O3A C27A C28A 19.4(19) . . . . ?
B2A O4A C28A C32A 151.9(17) . . . . ?
B2A O4A C28A C31A -89.3(18) . . . . ?
B2A O4A C28A C27A 27.5(17) . . . . ?
O3A C27A C28A O4A -27.7(8) . . . . ?
C29A C27A C28A O4A -144.2(8) . . . . ?
C30A C27A C28A O4A 88.1(8) . . . . ?
O3A C27A C28A C32A -146.2(9) . . . . ?
C29A C27A C28A C32A 97.2(10) . . . . ?
C30A C27A C28A C32A -30.5(10) . . . . ?
O3A C27A C28A C31A 86.8(9) . . . . ?
C29A C27A C28A C31A -29.7(10) . . . . ?
C30A C27A C28A C31A -157.4(9) . . . . ?
C14A C13A B3A O6A 165(2) . . . . ?
C12A C13A B3A O6A -25(4) . . . . ?
C14A C13A B3A O5A -24(4) . . . . ?
C12A C13A B3A O5A 146(2) . . . . ?
O6A B3A O5A C33A -15(3) . . . . ?
C13A B3A O5A C33A 173(2) . . . . ?
O5A B3A O6A C34A -5(3) . . . . ?
C13A B3A O6A C34A 167(2) . . . . ?
B3A O5A C33A C36A -97.6(17) . . . . ?
B3A O5A C33A C35A 148.3(17) . . . . ?
B3A O5A C33A C34A 26.3(17) . . . . ?
B3A O6A C34A C38A 145.4(18) . . . . ?
B3A O6A C34A C37A -96.4(18) . . . . ?
B3A O6A C34A C33A 20.7(18) . . . . ?
O5A C33A C34A O6A -27.8(8) . . . . ?
C36A C33A C34A O6A 88.9(9) . . . . ?
C35A C33A C34A O6A -144.0(9) . . . . ?
O5A C33A C34A C38A -146.2(9) . . . . ?
C36A C33A C34A C38A -29.5(11) . . . . ?
C35A C33A C34A C38A 97.7(10) . . . . ?
O5A C33A C34A C37A 86.5(9) . . . . ?
C36A C33A C34A C37A -156.8(10) . . . . ?
C35A C33A C34A C37A -29.7(10) . . . . ?
C17A C16A B4A O8A -171(3) . . . . ?
C15A C16A B4A O8A 7(4) . . . . ?
C17A C16A B4A O7A 17(2) . . . . ?
C15A C16A B4A O7A -164.2(13) . . . . ?
O8A B4A O7A C39A 42.1(16) . . . . ?
C16A B4A O7A C39A -142.6(13) . . . . ?
O7A B4A O8A C40A -35.7(17) . . . . ?
C16A B4A O8A C40A 153(3) . . . . ?
B4A O7A C39A C41A 93.9(12) . . . . ?
B4A O7A C39A C40A -29.7(11) . . . . ?
B4A O7A C39A C42A -153.0(11) . . . . ?
B4A O8A C40A C39A 15.3(13) . . . . ?
B4A O8A C40A C43A -102.5(13) . . . . ?
B4A O8A C40A C44A 140.3(13) . . . . ?
O7A C39A C40A O8A 8.5(9) . . . . ?
C41A C39A C40A O8A -108.0(9) . . . . ?
C42A C39A C40A O8A 123.4(9) . . . . ?
O7A C39A C40A C43A 122.8(9) . . . . ?
C41A C39A C40A C43A 6.3(10) . . . . ?
C42A C39A C40A C43A -122.2(10) . . . . ?
O7A C39A C40A C44A -110.2(10) . . . . ?
C41A C39A C40A C44A 133.3(10) . . . . ?
C42A C39A C40A C44A 4.7(11) . . . . ?
C20A C19A B5A O9A -24(4) . . . . ?
C18A C19A B5A O9A 150(2) . . . . ?
C20A C19A B5A O10A 161(2) . . . . ?
C18A C19A B5A O10A -25(4) . . . . ?
O10A B5A O9A C45A -8(3) . . . . ?
C19A B5A O9A C45A 176(2) . . . . ?
O9A B5A O10A C46A -13(3) . . . . ?
C19A B5A O10A C46A 163(3) . . . . ?
B5A O9A C45A C47A 146.2(19) . . . . ?
B5A O9A C45A C48A -99.8(19) . . . . ?
B5A O9A C45A C46A 23.8(19) . . . . ?
B5A O10A C46A C50A 152.2(18) . . . . ?
B5A O10A C46A C49A -89.9(18) . . . . ?
B5A O10A C46A C45A 26.6(17) . . . . ?
O9A C45A C46A O10A -29.9(9) . . . . ?
C47A C45A C46A O10A -145.1(9) . . . . ?
C48A C45A C46A O10A 85.5(10) . . . . ?
O9A C45A C46A C50A -148.1(9) . . . . ?
C47A C45A C46A C50A 96.7(11) . . . . ?
C48A C45A C46A C50A -32.7(11) . . . . ?
O9A C45A C46A C49A 83.2(10) . . . . ?
C47A C45A C46A C49A -32.0(11) . . . . ?
C48A C45A C46A C49A -161.3(11) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane / dichloromethane'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1042203'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
# SG1306

# start Validation Reply Form
_vrf_PLAT089_11                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.35 Note  
RESPONSE: Data were collected with Cu radiation to the maximum 2theta 
acheivable on the SuperNova diffractometer.  Because of the whole-molecule 
disorder, every atom in the asymmetric unit is defined effectively twice in 
the model.  However, 750 restraints were also used, as described in 
_refine_special_details.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1,3,5,7,9-pentakis(boronic acid)corannulene cis-cyclopentanediol ester
;
_chemical_name_common            ?
_chemical_melting_point          616
_chemical_formula_moiety         'C45 H45 B5 O10, C H Cl3'
_chemical_formula_sum            'C46 H46 B5 Cl3 O10'
_chemical_formula_weight         919.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

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

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

_cell_length_a                   20.2644(2)
_cell_length_b                   13.18215(13)
_cell_length_c                   8.24990(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2203.78(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    8066
_cell_measurement_theta_min      2.1690
_cell_measurement_theta_max      74.0250

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.373
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.60976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)
;

_exptl_special_details           
;
Solvent used: deuterochloroform
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 1876
Seconds exposure per frame: 0.5-4.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 55.0
Client: Sara Da Ros
Sample code: SDII_051  (SG1306)
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            11867
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.353
_diffrn_reflns_theta_max         74.272
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             4240
_reflns_number_gt                4195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.836
_reflns_Friedel_fraction_full    0.893

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

_computing_data_collection       
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2013 and PLATON (Spek, 2009)'

_refine_special_details          'full-molecule disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+2.2122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.030(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4240
_refine_ls_number_parameters     562
_refine_ls_number_restraints     750
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.052

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5472(3) 0.2128(5) 0.1435(9) 0.0210(13) Uani 0.5 1 d D U P A -1
C2 C 0.4810(3) 0.1842(5) 0.1330(9) 0.0207(15) Uani 0.5 1 d D U P A -1
C3 C 0.4419(3) 0.2709(4) 0.1659(9) 0.0219(14) Uani 0.5 1 d D U P A -1
C4 C 0.4854(3) 0.3531(4) 0.1956(9) 0.0221(16) Uani 0.5 1 d D U P A -1
C5 C 0.5500(3) 0.3169(5) 0.1819(10) 0.0215(14) Uani 0.5 1 d D U P A -1
C6 C 0.5966(3) 0.1631(4) 0.0596(9) 0.0240(12) Uani 0.5 1 d D U P A -1
C7 C 0.5779(3) 0.0697(5) -0.0198(9) 0.0273(13) Uani 0.5 1 d D U P A -1
C8 C 0.5111(3) 0.0441(5) -0.0279(9) 0.0279(17) Uani 0.5 1 d D U P A -1
H8 H 0.4997 -0.0174 -0.0811 0.033 Uiso 0.5 1 calc R U P A -1
C9 C 0.4582(3) 0.1045(4) 0.0388(9) 0.0241(13) Uani 0.5 1 d D U P A -1
C10 C 0.3890(3) 0.1080(5) -0.0033(9) 0.0271(13) Uani 0.5 1 d D U P A -1
C11 C 0.3515(5) 0.1944(6) 0.0295(18) 0.0264(18) Uani 0.5 1 d D U P A -1
H11 H 0.3062 0.1946 0.0001 0.032 Uiso 0.5 1 calc R U P A -1
C12 C 0.3788(3) 0.2837(4) 0.1063(9) 0.0254(13) Uani 0.5 1 d D U P A -1
C13 C 0.3565(3) 0.3879(5) 0.0980(10) 0.0277(13) Uani 0.5 1 d D U P A -1
C14 C 0.3998(4) 0.4680(7) 0.129(2) 0.0258(19) Uani 0.5 1 d D U P A -1
H14 H 0.3832 0.5353 0.1237 0.031 Uiso 0.5 1 calc R U P A -1
C15 C 0.4687(3) 0.4538(4) 0.1699(9) 0.0256(13) Uani 0.5 1 d D U P A -1
C16 C 0.5234(3) 0.5240(4) 0.1573(10) 0.0271(14) Uani 0.5 1 d D U P A -1
C17 C 0.5873(4) 0.4854(6) 0.141(2) 0.0253(19) Uani 0.5 1 d D U P A -1
H17 H 0.6226 0.5323 0.1292 0.030 Uiso 0.5 1 calc R U P A -1
C18 C 0.6028(3) 0.3783(4) 0.1399(9) 0.0244(13) Uani 0.5 1 d D U P A -1
C19 C 0.6604(3) 0.3256(5) 0.0788(10) 0.0264(13) Uani 0.5 1 d D U P A -1
C20 C 0.6560(4) 0.2226(6) 0.0401(18) 0.0264(18) Uani 0.5 1 d D U P A -1
H20 H 0.6942 0.1898 -0.0012 0.032 Uiso 0.5 1 calc R U P A -1
B1 B 0.6294(4) -0.0009(7) -0.1046(17) 0.036(2) Uani 0.5 1 d D U P A -1
O1 O 0.6946(4) 0.0245(7) -0.1106(17) 0.045(2) Uani 0.5 1 d D U P A -1
O2 O 0.6158(4) -0.0934(7) -0.1698(15) 0.042(2) Uani 0.5 1 d D U P A -1
C21 C 0.7307(6) -0.0598(12) -0.190(2) 0.046(2) Uani 0.5 1 d D U P A -1
H21 H 0.7502 -0.0382 -0.2960 0.055 Uiso 0.5 1 calc R U P A -1
C22 C 0.7832(5) -0.1003(7) -0.0757(17) 0.044(2) Uani 0.5 1 d D U P A -1
H221 H 0.8027 -0.0452 -0.0096 0.052 Uiso 0.5 1 calc R U P A -1
H222 H 0.8187 -0.1357 -0.1356 0.052 Uiso 0.5 1 calc R U P A -1
C23 C 0.7431(6) -0.1746(8) 0.0301(13) 0.044(2) Uani 0.5 1 d D U P A -1
H231 H 0.7722 -0.2252 0.0828 0.053 Uiso 0.5 1 calc R U P A -1
H232 H 0.7177 -0.1382 0.1145 0.053 Uiso 0.5 1 calc R U P A -1
C24 C 0.6977(5) -0.2245(8) -0.0923(19) 0.046(3) Uani 0.5 1 d D U P A -1
H241 H 0.6584 -0.2532 -0.0373 0.056 Uiso 0.5 1 calc R U P A -1
H242 H 0.7209 -0.2800 -0.1495 0.056 Uiso 0.5 1 calc R U P A -1
C25 C 0.6768(8) -0.1410(9) -0.213(2) 0.044(2) Uani 0.5 1 d D U P A -1
H25 H 0.6759 -0.1670 -0.3272 0.052 Uiso 0.5 1 calc R U P A -1
B2 B 0.3520(4) 0.0208(6) -0.0939(16) 0.033(2) Uani 0.5 1 d D U P A -1
O3 O 0.3797(4) -0.0688(6) -0.1409(15) 0.040(2) Uani 0.5 1 d D U P A -1
O4 O 0.2863(4) 0.0275(7) -0.1275(16) 0.041(2) Uani 0.5 1 d D U P A -1
C26 C 0.3272(8) -0.1329(9) -0.213(2) 0.043(2) Uani 0.5 1 d D U P A -1
H26 H 0.3354 -0.1463 -0.3303 0.051 Uiso 0.5 1 calc R U P A -1
C27 C 0.3210(5) -0.2310(8) -0.1169(17) 0.045(2) Uani 0.5 1 d D U P A -1
H271 H 0.3647 -0.2556 -0.0798 0.054 Uiso 0.5 1 calc R U P A -1
H272 H 0.2992 -0.2848 -0.1814 0.054 Uiso 0.5 1 calc R U P A -1
C28 C 0.2776(5) -0.1969(8) 0.0272(13) 0.048(3) Uani 0.5 1 d D U P A -1
H281 H 0.2564 -0.2556 0.0811 0.058 Uiso 0.5 1 calc R U P A -1
H282 H 0.3036 -0.1584 0.1080 0.058 Uiso 0.5 1 calc R U P A -1
C29 C 0.2267(5) -0.1298(8) -0.0554(18) 0.047(3) Uani 0.5 1 d D U P A -1
H291 H 0.2062 -0.0832 0.0240 0.057 Uiso 0.5 1 calc R U P A -1
H292 H 0.1917 -0.1717 -0.1054 0.057 Uiso 0.5 1 calc R U P A -1
C30 C 0.2643(6) -0.0691(12) -0.187(2) 0.045(2) Uani 0.5 1 d D U P A -1
H30 H 0.2379 -0.0623 -0.2888 0.054 Uiso 0.5 1 calc R U P A -1
B3 B 0.2851(3) 0.4187(6) 0.0457(14) 0.0304(19) Uani 0.5 1 d D U P A -1
O5 O 0.2364(4) 0.3524(6) 0.0024(14) 0.036(2) Uani 0.5 1 d D U P A -1
O6 O 0.2659(4) 0.5176(5) 0.0416(16) 0.0324(17) Uani 0.5 1 d D U P A -1
C31 C 0.1786(6) 0.4121(11) -0.051(2) 0.038(2) Uani 0.5 1 d D U P A -1
H31 H 0.1694 0.4009 -0.1687 0.045 Uiso 0.5 1 calc R U P A -1
C32 C 0.1190(6) 0.3868(10) 0.051(2) 0.041(3) Uani 0.5 1 d D U P A -1
H321 H 0.1204 0.3156 0.0891 0.049 Uiso 0.5 1 calc R U P A -1
H322 H 0.0775 0.3981 -0.0097 0.049 Uiso 0.5 1 calc R U P A -1
C33 C 0.1253(8) 0.4616(12) 0.1942(18) 0.042(3) Uani 0.5 1 d D U P A -1
H331 H 0.0821 0.4730 0.2473 0.051 Uiso 0.5 1 calc R U P A -1
H332 H 0.1573 0.4368 0.2757 0.051 Uiso 0.5 1 calc R U P A -1
C34 C 0.1500(6) 0.5573(10) 0.112(2) 0.040(3) Uani 0.5 1 d D U P A -1
H341 H 0.1716 0.6025 0.1915 0.048 Uiso 0.5 1 calc R U P A -1
H342 H 0.1128 0.5945 0.0612 0.048 Uiso 0.5 1 calc R U P A -1
C35 C 0.1999(7) 0.5227(9) -0.019(2) 0.034(2) Uani 0.5 1 d D U P A -1
H35 H 0.1969 0.5652 -0.1187 0.041 Uiso 0.5 1 calc R U P A -1
B4 B 0.5145(3) 0.6417(4) 0.1615(12) 0.0315(19) Uani 0.5 1 d D U P A -1
O7 O 0.4550(3) 0.6899(6) 0.1660(15) 0.0385(18) Uani 0.5 1 d D U P A -1
O8 O 0.5671(3) 0.7058(6) 0.1663(15) 0.0396(18) Uani 0.5 1 d D U P A -1
C36 C 0.4673(7) 0.8007(10) 0.1673(18) 0.040(2) Uani 0.5 1 d D U P A -1
H36 H 0.4503 0.8333 0.0661 0.049 Uiso 0.5 1 calc R U P A -1
C37 C 0.4371(7) 0.8485(11) 0.3166(16) 0.046(2) Uani 0.5 1 d D U P A -1
H371 H 0.3962 0.8129 0.3493 0.055 Uiso 0.5 1 calc R U P A -1
H372 H 0.4271 0.9211 0.2984 0.055 Uiso 0.5 1 calc R U P A -1
C38 C 0.4920(8) 0.8350(6) 0.4442(7) 0.048(2) Uani 0.5 1 d D U P A -1
H381 H 0.4872 0.8845 0.5337 0.058 Uiso 0.5 1 calc R U P A -1
H382 H 0.4918 0.7655 0.4895 0.058 Uiso 0.5 1 calc R U P A -1
C39 C 0.5541(7) 0.8548(12) 0.3468(16) 0.045(2) Uani 0.5 1 d D U P A -1
H391 H 0.5927 0.8232 0.4002 0.054 Uiso 0.5 1 calc R U P A -1
H392 H 0.5622 0.9287 0.3374 0.054 Uiso 0.5 1 calc R U P A -1
C40 C 0.5431(7) 0.8078(9) 0.1776(18) 0.039(2) Uani 0.5 1 d D U P A -1
H40 H 0.5616 0.8517 0.0897 0.047 Uiso 0.5 1 calc R U P A -1
B5 B 0.7263(4) 0.3810(6) 0.0352(14) 0.0288(19) Uani 0.5 1 d D U P A -1
O9 O 0.7346(4) 0.4836(6) 0.0388(16) 0.0341(19) Uani 0.5 1 d D U P A -1
O10 O 0.7817(4) 0.3294(6) -0.0090(14) 0.0348(18) Uani 0.5 1 d D U P A -1
C41 C 0.8012(7) 0.5071(9) -0.024(2) 0.035(2) Uani 0.5 1 d D U P A -1
H41 H 0.7988 0.5452 -0.1283 0.043 Uiso 0.5 1 calc R U P A -1
C42 C 0.8404(6) 0.5653(10) 0.102(2) 0.040(3) Uani 0.5 1 d D U P A -1
H421 H 0.8114 0.6087 0.1687 0.048 Uiso 0.5 1 calc R U P A -1
H422 H 0.8747 0.6080 0.0500 0.048 Uiso 0.5 1 calc R U P A -1
C43 C 0.8716(8) 0.4797(11) 0.2034(17) 0.036(3) Uani 0.5 1 d D U P A -1
H431 H 0.9114 0.5038 0.2614 0.043 Uiso 0.5 1 calc R U P A -1
H432 H 0.8398 0.4521 0.2830 0.043 Uiso 0.5 1 calc R U P A -1
C44 C 0.8892(6) 0.4012(9) 0.0758(19) 0.037(2) Uani 0.5 1 d D U P A -1
H441 H 0.8940 0.3334 0.1259 0.044 Uiso 0.5 1 calc R U P A -1
H442 H 0.9313 0.4193 0.0221 0.044 Uiso 0.5 1 calc R U P A -1
C45 C 0.8321(6) 0.4011(10) -0.048(2) 0.035(2) Uani 0.5 1 d D U P A -1
H45 H 0.8486 0.3918 -0.1615 0.042 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.57183(9) 0.16665(17) -0.4211(2) 0.0889(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5000 0.31101(17) -0.2309(3) 0.0620(5) Uani 1 2 d S T P . .
C46 C 0.5000 0.2344(8) -0.4090(11) 0.064(2) Uani 1 2 d S T P . .
H46 H 0.5000 0.2821 -0.5031 0.076 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.383(6) . ?
C1 C2 1.395(9) . ?
C1 C5 1.409(10) . ?
C2 C9 1.385(6) . ?
C2 C3 1.418(7) . ?
C3 C12 1.380(6) . ?
C3 C4 1.418(7) . ?
C4 C15 1.386(6) . ?
C4 C5 1.398(9) . ?
C5 C18 1.386(6) . ?
C6 C7 1.445(5) . ?
C6 C20 1.446(5) . ?
C7 C8 1.396(7) . ?
C7 B1 1.563(7) . ?
C8 C9 1.445(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.446(5) . ?
C10 C11 1.396(7) . ?
C10 B2 1.563(6) . ?
C11 C12 1.447(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.447(5) . ?
C13 C14 1.398(7) . ?
C13 B3 1.564(7) . ?
C14 C15 1.447(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.447(5) . ?
C16 C17 1.398(7) . ?
C16 B4 1.563(6) . ?
C17 C18 1.447(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.448(5) . ?
C19 C20 1.398(7) . ?
C19 B5 1.564(7) . ?
C20 H20 0.9500 . ?
B1 O2 1.361(6) . ?
B1 O1 1.365(7) . ?
O1 C21 1.483(13) . ?
O2 C25 1.433(13) . ?
C21 C22 1.518(14) . ?
C21 C25 1.541(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.543(9) . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
C23 C24 1.517(9) . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 C25 1.545(14) . ?
C24 H241 0.9900 . ?
C24 H242 0.9900 . ?
C25 H25 1.0000 . ?
B2 O4 1.361(6) . ?
B2 O3 1.364(7) . ?
O3 C26 1.482(13) . ?
O4 C30 1.435(13) . ?
C26 C27 1.521(14) . ?
C26 C30 1.542(6) . ?
C26 H26 1.0000 . ?
C27 C28 1.547(9) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C28 C29 1.519(9) . ?
C28 H281 0.9900 . ?
C28 H282 0.9900 . ?
C29 C30 1.547(14) . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 H30 1.0000 . ?
B3 O6 1.361(6) . ?
B3 O5 1.365(7) . ?
O5 C31 1.478(12) . ?
O6 C35 1.429(13) . ?
C31 C32 1.511(14) . ?
C31 C35 1.544(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.543(9) . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 C34 1.518(10) . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 C35 1.546(14) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 H35 1.0000 . ?
B4 O8 1.359(6) . ?
B4 O7 1.364(7) . ?
O7 C36 1.481(13) . ?
O8 C40 1.433(13) . ?
C36 C37 1.513(14) . ?
C36 C40 1.542(6) . ?
C36 H36 1.0000 . ?
C37 C38 1.542(9) . ?
C37 H371 0.9900 . ?
C37 H372 0.9900 . ?
C38 C39 1.517(10) . ?
C38 H381 0.9900 . ?
C38 H382 0.9900 . ?
C39 C40 1.543(14) . ?
C39 H391 0.9900 . ?
C39 H392 0.9900 . ?
C40 H40 1.0000 . ?
B5 O10 1.362(6) . ?
B5 O9 1.364(7) . ?
O9 C41 1.478(13) . ?
O10 C45 1.429(13) . ?
C41 C42 1.512(14) . ?
C41 C45 1.544(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.542(9) . ?
C42 H421 0.9900 . ?
C42 H422 0.9900 . ?
C43 C44 1.518(10) . ?
C43 H431 0.9900 . ?
C43 H432 0.9900 . ?
C44 C45 1.545(14) . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C45 H45 1.0000 . ?
Cl1 C46 1.710(6) . ?
Cl2 C46 1.783(11) . ?
C46 Cl1 1.710(6) 3_655 ?
C46 H46 1.0000 . ?

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
C6 C1 C2 122.4(6) . . ?
C6 C1 C5 123.0(5) . . ?
C2 C1 C5 108.4(3) . . ?
C9 C2 C1 124.1(5) . . ?
C9 C2 C3 122.1(5) . . ?
C1 C2 C3 107.9(4) . . ?
C12 C3 C2 123.3(5) . . ?
C12 C3 C4 123.0(5) . . ?
C2 C3 C4 107.6(5) . . ?
C15 C4 C5 123.0(5) . . ?
C15 C4 C3 123.6(5) . . ?
C5 C4 C3 107.9(4) . . ?
C18 C5 C4 122.9(5) . . ?
C18 C5 C1 122.9(5) . . ?
C4 C5 C1 108.3(3) . . ?
C1 C6 C7 116.1(6) . . ?
C1 C6 C20 113.7(6) . . ?
C7 C6 C20 129.1(7) . . ?
C8 C7 C6 118.8(5) . . ?
C8 C7 B1 118.8(6) . . ?
C6 C7 B1 122.3(6) . . ?
C7 C8 C9 124.5(6) . . ?
C7 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C2 C9 C8 112.6(6) . . ?
C2 C9 C10 115.8(5) . . ?
C8 C9 C10 130.2(6) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 B2 115.5(6) . . ?
C9 C10 B2 123.9(6) . . ?
C10 C11 C12 122.7(7) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C3 C12 C11 114.3(6) . . ?
C3 C12 C13 115.0(5) . . ?
C11 C12 C13 129.2(7) . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 B3 115.8(6) . . ?
C12 C13 B3 123.3(6) . . ?
C13 C14 C15 123.4(8) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C4 C15 C14 113.3(6) . . ?
C4 C15 C16 115.8(5) . . ?
C14 C15 C16 129.7(7) . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 B4 118.0(5) . . ?
C15 C16 B4 123.0(5) . . ?
C16 C17 C18 123.9(7) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C5 C18 C17 113.6(7) . . ?
C5 C18 C19 115.4(5) . . ?
C17 C18 C19 130.2(7) . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 B5 117.1(6) . . ?
C18 C19 B5 123.0(6) . . ?
C19 C20 C6 123.7(7) . . ?
C19 C20 H20 118.2 . . ?
C6 C20 H20 118.2 . . ?
O2 B1 O1 113.6(4) . . ?
O2 B1 C7 125.1(7) . . ?
O1 B1 C7 121.1(7) . . ?
B1 O1 C21 108.1(6) . . ?
B1 O2 C25 108.5(6) . . ?
O1 C21 C22 109.5(10) . . ?
O1 C21 C25 103.1(10) . . ?
C22 C21 C25 109.2(14) . . ?
O1 C21 H21 111.6 . . ?
C22 C21 H21 111.6 . . ?
C25 C21 H21 111.6 . . ?
C21 C22 C23 101.9(8) . . ?
C21 C22 H221 111.4 . . ?
C23 C22 H221 111.4 . . ?
C21 C22 H222 111.4 . . ?
C23 C22 H222 111.4 . . ?
H221 C22 H222 109.2 . . ?
C24 C23 C22 102.6(4) . . ?
C24 C23 H231 111.2 . . ?
C22 C23 H231 111.2 . . ?
C24 C23 H232 111.2 . . ?
C22 C23 H232 111.2 . . ?
H231 C23 H232 109.2 . . ?
C23 C24 C25 106.7(8) . . ?
C23 C24 H241 110.4 . . ?
C25 C24 H241 110.4 . . ?
C23 C24 H242 110.4 . . ?
C25 C24 H242 110.4 . . ?
H241 C24 H242 108.6 . . ?
O2 C25 C21 106.0(10) . . ?
O2 C25 C24 112.7(10) . . ?
C21 C25 C24 102.8(13) . . ?
O2 C25 H25 111.6 . . ?
C21 C25 H25 111.6 . . ?
C24 C25 H25 111.6 . . ?
O4 B2 O3 113.6(4) . . ?
O4 B2 C10 121.3(7) . . ?
O3 B2 C10 125.1(7) . . ?
B2 O3 C26 108.2(6) . . ?
B2 O4 C30 108.4(6) . . ?
O3 C26 C27 109.6(10) . . ?
O3 C26 C30 103.1(10) . . ?
C27 C26 C30 109.0(14) . . ?
O3 C26 H26 111.6 . . ?
C27 C26 H26 111.6 . . ?
C30 C26 H26 111.6 . . ?
C26 C27 C28 101.4(8) . . ?
C26 C27 H271 111.5 . . ?
C28 C27 H271 111.5 . . ?
C26 C27 H272 111.5 . . ?
C28 C27 H272 111.5 . . ?
H271 C27 H272 109.3 . . ?
C29 C28 C27 102.2(5) . . ?
C29 C28 H281 111.3 . . ?
C27 C28 H281 111.3 . . ?
C29 C28 H282 111.3 . . ?
C27 C28 H282 111.3 . . ?
H281 C28 H282 109.2 . . ?
C28 C29 C30 106.4(8) . . ?
C28 C29 H291 110.4 . . ?
C30 C29 H291 110.4 . . ?
C28 C29 H292 110.4 . . ?
C30 C29 H292 110.4 . . ?
H291 C29 H292 108.6 . . ?
O4 C30 C26 105.9(10) . . ?
O4 C30 C29 111.9(10) . . ?
C26 C30 C29 102.7(13) . . ?
O4 C30 H30 111.9 . . ?
C26 C30 H30 111.9 . . ?
C29 C30 H30 111.9 . . ?
O6 B3 O5 113.6(4) . . ?
O6 B3 C13 121.3(6) . . ?
O5 B3 C13 125.1(7) . . ?
B3 O5 C31 108.1(6) . . ?
B3 O6 C35 108.7(6) . . ?
O5 C31 C32 110.5(10) . . ?
O5 C31 C35 103.3(9) . . ?
C32 C31 C35 109.6(14) . . ?
O5 C31 H31 111.1 . . ?
C32 C31 H31 111.1 . . ?
C35 C31 H31 111.1 . . ?
C31 C32 C33 102.7(8) . . ?
C31 C32 H321 111.2 . . ?
C33 C32 H321 111.2 . . ?
C31 C32 H322 111.2 . . ?
C33 C32 H322 111.2 . . ?
H321 C32 H322 109.1 . . ?
C34 C33 C32 102.5(5) . . ?
C34 C33 H331 111.3 . . ?
C32 C33 H331 111.3 . . ?
C34 C33 H332 111.3 . . ?
C32 C33 H332 111.3 . . ?
H331 C33 H332 109.2 . . ?
C33 C34 C35 106.3(8) . . ?
C33 C34 H341 110.5 . . ?
C35 C34 H341 110.5 . . ?
C33 C34 H342 110.5 . . ?
C35 C34 H342 110.5 . . ?
H341 C34 H342 108.7 . . ?
O6 C35 C31 106.1(10) . . ?
O6 C35 C34 112.6(10) . . ?
C31 C35 C34 102.6(13) . . ?
O6 C35 H35 111.7 . . ?
C31 C35 H35 111.7 . . ?
C34 C35 H35 111.7 . . ?
O8 B4 O7 113.7(4) . . ?
O8 B4 C16 121.9(6) . . ?
O7 B4 C16 124.4(6) . . ?
B4 O7 C36 108.1(6) . . ?
B4 O8 C40 108.6(6) . . ?
O7 C36 C37 110.4(10) . . ?
O7 C36 C40 103.2(9) . . ?
C37 C36 C40 109.4(14) . . ?
O7 C36 H36 111.2 . . ?
C37 C36 H36 111.2 . . ?
C40 C36 H36 111.2 . . ?
C36 C37 C38 102.5(8) . . ?
C36 C37 H371 111.3 . . ?
C38 C37 H371 111.3 . . ?
C36 C37 H372 111.3 . . ?
C38 C37 H372 111.3 . . ?
H371 C37 H372 109.2 . . ?
C39 C38 C37 102.6(4) . . ?
C39 C38 H381 111.3 . . ?
C37 C38 H381 111.3 . . ?
C39 C38 H382 111.3 . . ?
C37 C38 H382 111.3 . . ?
H381 C38 H382 109.2 . . ?
C38 C39 C40 106.8(8) . . ?
C38 C39 H391 110.4 . . ?
C40 C39 H391 110.4 . . ?
C38 C39 H392 110.4 . . ?
C40 C39 H392 110.4 . . ?
H391 C39 H392 108.6 . . ?
O8 C40 C36 106.1(10) . . ?
O8 C40 C39 112.7(10) . . ?
C36 C40 C39 102.6(13) . . ?
O8 C40 H40 111.6 . . ?
C36 C40 H40 111.6 . . ?
C39 C40 H40 111.6 . . ?
O10 B5 O9 113.6(4) . . ?
O10 B5 C19 122.1(6) . . ?
O9 B5 C19 124.3(6) . . ?
B5 O9 C41 108.2(6) . . ?
B5 O10 C45 108.6(6) . . ?
O9 C41 C42 110.4(10) . . ?
O9 C41 C45 103.1(9) . . ?
C42 C41 C45 109.6(14) . . ?
O9 C41 H41 111.2 . . ?
C42 C41 H41 111.2 . . ?
C45 C41 H41 111.2 . . ?
C41 C42 C43 102.5(8) . . ?
C41 C42 H421 111.3 . . ?
C43 C42 H421 111.3 . . ?
C41 C42 H422 111.3 . . ?
C43 C42 H422 111.3 . . ?
H421 C42 H422 109.2 . . ?
C44 C43 C42 102.5(5) . . ?
C44 C43 H431 111.3 . . ?
C42 C43 H431 111.3 . . ?
C44 C43 H432 111.3 . . ?
C42 C43 H432 111.3 . . ?
H431 C43 H432 109.2 . . ?
C43 C44 C45 106.5(8) . . ?
C43 C44 H441 110.4 . . ?
C45 C44 H441 110.4 . . ?
C43 C44 H442 110.4 . . ?
C45 C44 H442 110.4 . . ?
H441 C44 H442 108.6 . . ?
O10 C45 C41 106.2(10) . . ?
O10 C45 C44 112.7(10) . . ?
C41 C45 C44 102.5(13) . . ?
O10 C45 H45 111.7 . . ?
C41 C45 H45 111.7 . . ?
C44 C45 H45 111.7 . . ?
Cl1 C46 Cl1 116.6(6) . 3_655 ?
Cl1 C46 Cl2 110.1(3) . . ?
Cl1 C46 Cl2 110.1(3) 3_655 . ?
Cl1 C46 H46 106.5 . . ?
Cl1 C46 H46 106.5 3_655 . ?
Cl2 C46 H46 106.5 . . ?

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
C6 C1 C2 C9 -0.2(12) . . . . ?
C5 C1 C2 C9 153.0(7) . . . . ?
C6 C1 C2 C3 -153.4(7) . . . . ?
C5 C1 C2 C3 -0.3(10) . . . . ?
C9 C2 C3 C12 -0.6(12) . . . . ?
C1 C2 C3 C12 153.3(7) . . . . ?
C9 C2 C3 C4 -153.5(7) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C12 C3 C4 C15 0.9(12) . . . . ?
C2 C3 C4 C15 153.9(7) . . . . ?
C12 C3 C4 C5 -153.3(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C15 C4 C5 C18 -0.6(12) . . . . ?
C3 C4 C5 C18 153.8(8) . . . . ?
C15 C4 C5 C1 -154.2(7) . . . . ?
C3 C4 C5 C1 0.1(8) . . . . ?
C6 C1 C5 C18 -0.5(11) . . . . ?
C2 C1 C5 C18 -153.5(8) . . . . ?
C6 C1 C5 C4 153.1(7) . . . . ?
C2 C1 C5 C4 0.1(9) . . . . ?
C2 C1 C6 C7 -9.5(11) . . . . ?
C5 C1 C6 C7 -158.8(7) . . . . ?
C2 C1 C6 C20 159.6(9) . . . . ?
C5 C1 C6 C20 10.3(12) . . . . ?
C1 C6 C7 C8 9.5(11) . . . . ?
C20 C6 C7 C8 -157.7(10) . . . . ?
C1 C6 C7 B1 -173.7(9) . . . . ?
C20 C6 C7 B1 19.2(15) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
B1 C7 C8 C9 -177.3(9) . . . . ?
C1 C2 C9 C8 9.1(11) . . . . ?
C3 C2 C9 C8 158.7(7) . . . . ?
C1 C2 C9 C10 -158.7(7) . . . . ?
C3 C2 C9 C10 -9.0(11) . . . . ?
C7 C8 C9 C2 -8.7(11) . . . . ?
C7 C8 C9 C10 156.8(8) . . . . ?
C2 C9 C10 C11 9.3(12) . . . . ?
C8 C9 C10 C11 -155.8(10) . . . . ?
C2 C9 C10 B2 -173.8(8) . . . . ?
C8 C9 C10 B2 21.1(13) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
B2 C10 C11 C12 -177.4(11) . . . . ?
C2 C3 C12 C11 9.6(12) . . . . ?
C4 C3 C12 C11 158.4(9) . . . . ?
C2 C3 C12 C13 -157.3(7) . . . . ?
C4 C3 C12 C13 -8.5(11) . . . . ?
C10 C11 C12 C3 -9.1(17) . . . . ?
C10 C11 C12 C13 155.6(10) . . . . ?
C3 C12 C13 C14 7.7(13) . . . . ?
C11 C12 C13 C14 -156.9(13) . . . . ?
C3 C12 C13 B3 -175.6(8) . . . . ?
C11 C12 C13 B3 19.8(14) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
B3 C13 C14 C15 -176.3(12) . . . . ?
C5 C4 C15 C14 157.7(10) . . . . ?
C3 C4 C15 C14 7.3(13) . . . . ?
C5 C4 C15 C16 -11.0(11) . . . . ?
C3 C4 C15 C16 -161.4(7) . . . . ?
C13 C14 C15 C4 -8.0(19) . . . . ?
C13 C14 C15 C16 158.8(11) . . . . ?
C4 C15 C16 C17 11.9(13) . . . . ?
C14 C15 C16 C17 -154.6(8) . . . . ?
C4 C15 C16 B4 -168.0(8) . . . . ?
C14 C15 C16 B4 25.4(15) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
B4 C16 C17 C18 178.1(12) . . . . ?
C4 C5 C18 C17 10.6(13) . . . . ?
C1 C5 C18 C17 160.4(10) . . . . ?
C4 C5 C18 C19 -160.1(7) . . . . ?
C1 C5 C18 C19 -10.3(11) . . . . ?
C16 C17 C18 C5 -9(2) . . . . ?
C16 C17 C18 C19 159.7(11) . . . . ?
C5 C18 C19 C20 10.7(13) . . . . ?
C17 C18 C19 C20 -158.2(13) . . . . ?
C5 C18 C19 B5 -176.2(8) . . . . ?
C17 C18 C19 B5 14.9(16) . . . . ?
C18 C19 C20 C6 -0.9(17) . . . . ?
B5 C19 C20 C6 -174.4(10) . . . . ?
C1 C6 C20 C19 -9.6(16) . . . . ?
C7 C6 C20 C19 157.8(10) . . . . ?
C8 C7 B1 O2 -8.8(17) . . . . ?
C6 C7 B1 O2 174.4(11) . . . . ?
C8 C7 B1 O1 175.1(11) . . . . ?
C6 C7 B1 O1 -1.7(17) . . . . ?
O2 B1 O1 C21 0.4(16) . . . . ?
C7 B1 O1 C21 176.9(11) . . . . ?
O1 B1 O2 C25 5.1(16) . . . . ?
C7 B1 O2 C25 -171.3(12) . . . . ?
B1 O1 C21 C22 -121.3(12) . . . . ?
B1 O1 C21 C25 -5.2(17) . . . . ?
O1 C21 C22 C23 83.6(11) . . . . ?
C25 C21 C22 C23 -28.6(14) . . . . ?
C21 C22 C23 C24 40.0(9) . . . . ?
C22 C23 C24 C25 -37.9(10) . . . . ?
B1 O2 C25 C21 -8.1(17) . . . . ?
B1 O2 C25 C24 103.6(12) . . . . ?
O1 C21 C25 O2 8.0(18) . . . . ?
C22 C21 C25 O2 124.3(10) . . . . ?
O1 C21 C25 C24 -110.5(10) . . . . ?
C22 C21 C25 C24 5.9(17) . . . . ?
C23 C24 C25 O2 -93.7(11) . . . . ?
C23 C24 C25 C21 20.0(14) . . . . ?
C11 C10 B2 O4 -4.3(17) . . . . ?
C9 C10 B2 O4 178.7(10) . . . . ?
C11 C10 B2 O3 178.3(13) . . . . ?
C9 C10 B2 O3 1.3(17) . . . . ?
O4 B2 O3 C26 -1.2(15) . . . . ?
C10 B2 O3 C26 176.3(11) . . . . ?
O3 B2 O4 C30 6.7(15) . . . . ?
C10 B2 O4 C30 -170.9(11) . . . . ?
B2 O3 C26 C27 -120.2(11) . . . . ?
B2 O3 C26 C30 -4.3(16) . . . . ?
O3 C26 C27 C28 81.9(10) . . . . ?
C30 C26 C27 C28 -30.3(14) . . . . ?
C26 C27 C28 C29 41.8(9) . . . . ?
C27 C28 C29 C30 -39.1(9) . . . . ?
B2 O4 C30 C26 -9.0(17) . . . . ?
B2 O4 C30 C29 102.2(12) . . . . ?
O3 C26 C30 O4 8.0(18) . . . . ?
C27 C26 C30 O4 124.4(10) . . . . ?
O3 C26 C30 C29 -109.5(10) . . . . ?
C27 C26 C30 C29 6.9(16) . . . . ?
C28 C29 C30 O4 -93.0(10) . . . . ?
C28 C29 C30 C26 20.1(14) . . . . ?
C14 C13 B3 O6 -4.0(16) . . . . ?
C12 C13 B3 O6 179.1(10) . . . . ?
C14 C13 B3 O5 176.7(12) . . . . ?
C12 C13 B3 O5 -0.1(15) . . . . ?
O6 B3 O5 C31 5.2(14) . . . . ?
C13 B3 O5 C31 -175.5(10) . . . . ?
O5 B3 O6 C35 -3.7(14) . . . . ?
C13 B3 O6 C35 176.9(10) . . . . ?
B3 O5 C31 C32 -121.4(11) . . . . ?
B3 O5 C31 C35 -4.3(16) . . . . ?
O5 C31 C32 C33 88.1(11) . . . . ?
C35 C31 C32 C33 -25.1(16) . . . . ?
C31 C32 C33 C34 38.6(11) . . . . ?
C32 C33 C34 C35 -39.0(11) . . . . ?
B3 O6 C35 C31 0.7(17) . . . . ?
B3 O6 C35 C34 112.1(12) . . . . ?
O5 C31 C35 O6 2.2(17) . . . . ?
C32 C31 C35 O6 120.0(11) . . . . ?
O5 C31 C35 C34 -116.1(10) . . . . ?
C32 C31 C35 C34 1.7(18) . . . . ?
C33 C34 C35 O6 -90.4(12) . . . . ?
C33 C34 C35 C31 23.2(15) . . . . ?
C17 C16 B4 O8 -6.9(16) . . . . ?
C15 C16 B4 O8 173.0(10) . . . . ?
C17 C16 B4 O7 175.3(12) . . . . ?
C15 C16 B4 O7 -4.7(14) . . . . ?
O8 B4 O7 C36 2.6(11) . . . . ?
C16 B4 O7 C36 -179.5(10) . . . . ?
O7 B4 O8 C40 0.9(12) . . . . ?
C16 B4 O8 C40 -177.1(9) . . . . ?
B4 O7 C36 C37 -121.5(11) . . . . ?
B4 O7 C36 C40 -4.7(16) . . . . ?
O7 C36 C37 C38 86.0(11) . . . . ?
C40 C36 C37 C38 -26.9(15) . . . . ?
C36 C37 C38 C39 38.9(8) . . . . ?
C37 C38 C39 C40 -37.8(9) . . . . ?
B4 O8 C40 C36 -3.8(17) . . . . ?
B4 O8 C40 C39 107.7(12) . . . . ?
O7 C36 C40 O8 5.1(18) . . . . ?
C37 C36 C40 O8 122.7(12) . . . . ?
O7 C36 C40 C39 -113.4(11) . . . . ?
C37 C36 C40 C39 4.2(19) . . . . ?
C38 C39 C40 O8 -92.8(12) . . . . ?
C38 C39 C40 C36 20.9(15) . . . . ?
C20 C19 B5 O10 -12.4(15) . . . . ?
C18 C19 B5 O10 174.3(10) . . . . ?
C20 C19 B5 O9 168.3(12) . . . . ?
C18 C19 B5 O9 -5.0(15) . . . . ?
O10 B5 O9 C41 5.6(14) . . . . ?
C19 B5 O9 C41 -175.1(11) . . . . ?
O9 B5 O10 C45 -3.4(14) . . . . ?
C19 B5 O10 C45 177.3(10) . . . . ?
B5 O9 C41 C42 -122.2(12) . . . . ?
B5 O9 C41 C45 -5.2(16) . . . . ?
O9 C41 C42 C43 87.3(12) . . . . ?
C45 C41 C42 C43 -25.6(16) . . . . ?
C41 C42 C43 C44 38.8(10) . . . . ?
C42 C43 C44 C45 -38.8(10) . . . . ?
B5 O10 C45 C41 -0.2(16) . . . . ?
B5 O10 C45 C44 111.2(12) . . . . ?
O9 C41 C45 O10 3.2(17) . . . . ?
C42 C41 C45 O10 120.8(10) . . . . ?
O9 C41 C45 C44 -115.2(10) . . . . ?
C42 C41 C45 C44 2.3(18) . . . . ?
C43 C44 C45 O10 -91.1(11) . . . . ?
C43 C44 C45 C41 22.7(15) . . . . ?


_shelxl_version_number           2013-3



#   End of CIF   ============================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: deuterochloroform'
