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

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

data_HB_B1_0007
_database_code_depnum_ccdc_archive 'CCDC 2024118'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Daniel Congrave'
_cambridge_user_crsid            dc704
_cambridge_supervisor_name       'Hugo Bronstein'
_cambridge_supervisor_crsid      hab60
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             DGC-2-62
_cambridge_data_id               HB_B1_0007
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_THETM01_HB_B1_0007          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction pattern showed a rapid drop-off in intensity at
higher angle, with I/sigma falling below 3.0 around 1.10 angstrom resolution.
This is not unexpected for this large molecule with poorly resolved dodecyl
chains. The data are truncated at 1.00 angstrom for this refinement and the
precision of the result is correspondingly restricted. The intensity statistics
to 0.95 angstrom are included in the CIF (_reflns_special_details).
;
_vrf_PLAT234_HB_B1_0007          
;
PROBLEM: Large Hirshfeld Difference C50      --C51      .       0.33 Ang.  
RESPONSE: The dodecyl chains are quite well resolved until about the last
three C atoms in each chain. For the instance of this warning at Alert
Level A: atoms C50 and C51 are the final two atoms in one of the chains,
and they have particularly large ADPs.
;
_vrf_PLAT413_HB_B1_0007          
;
PROBLEM: Short Inter XH3 .. XHn     H39B     ..H51A     .       1.61 Ang.  
RESPONSE: The dodecyl chains are quite well resolved until about the last
three C atoms in each chain. This is an intermolecular contact between H
atoms of the terminal methyl groups in the two independent chains. These
H atom positions are highly uncertain.
;
_vrf_PLAT220_HB_B1_0007          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This ratio reflects the difference between the well resolved
C atoms at the core of the molecule and the poorly resolved C atoms at
the end of the dodecyl chains.
;
_vrf_PLAT340_HB_B1_0007          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0115 Ang.  
RESPONSE: The precision of this structure is limited by the restricted
resolution of the measured data (see _vrf_THETM01_HB_B1_0007).
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H160 B2 O8'
_chemical_formula_sum            'C100 H160 B2 O8'
_chemical_formula_weight         1511.89

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

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

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

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

_cell_length_a                   19.2620(7)
_cell_length_b                   12.5345(5)
_cell_length_c                   21.0985(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.846(2)
_cell_angle_gamma                90
_cell_volume                     4760.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9048
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      50.73

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37058
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         50.430
_diffrn_reflns_theta_full        50.430
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4996
_reflns_number_gt                3116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  HB_B1_0007_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 4.05      93     94     98.9     7.52     77.86   53.12  0.0232  0.0204
 4.05 - 2.66     217    217    100.0     9.35     19.91   46.11  0.0248  0.0131
 2.66 - 2.08     307    307    100.0     9.60     10.41   40.16  0.0325  0.0171
 2.08 - 1.81     319    319    100.0     9.44      7.42   30.98  0.0411  0.0217
 1.81 - 1.64     302    302    100.0     8.96      4.31   21.30  0.0606  0.0333
 1.64 - 1.52     315    315    100.0     8.60      2.37   13.98  0.1017  0.0571
 1.52 - 1.43     299    299    100.0     7.68      2.22   10.71  0.1324  0.0698
 1.43 - 1.35     343    343    100.0     7.70      1.53    8.06  0.1883  0.1007
 1.35 - 1.29     305    305    100.0     7.54      1.61    7.86  0.2070  0.1062
 1.29 - 1.24     317    317    100.0     7.38      1.64    7.17  0.2167  0.1144
 1.24 - 1.20     286    286    100.0     6.98      1.68    6.75  0.2329  0.1250
 1.20 - 1.16     316    316    100.0     6.74      1.67    5.80  0.2605  0.1385
 1.16 - 1.12     379    379    100.0     6.50      1.45    4.90  0.3087  0.1703
 1.12 - 1.09     309    309    100.0     6.15      1.05    3.54  0.3926  0.2535
 1.09 - 1.07     234    234    100.0     5.94      0.79    2.71  0.5180  0.3488
 1.07 - 1.04     368    368    100.0     5.66      0.74    2.35  0.5592  0.4259
 1.04 - 1.02     272    272    100.0     4.72      0.66    1.56  0.6747  0.6528
 1.02 - 1.00     316    316    100.0     4.67      0.56    1.55  0.6778  0.6717
 1.00 - 0.98     321    321    100.0     4.19      0.51    1.34  0.7011  0.8394
 0.98 - 0.96     325    327     99.4     3.98      0.38    0.92  0.8751  1.2015
 0.96 - 0.95     233    249     93.6     3.41      0.25    0.56  0.9587  2.1494
#------------------------------------------------------------------------------
 1.05 - 0.95    1609   1627     98.9     4.32      0.49    1.26  0.7397  0.8840
  Inf - 0.95    6176   6195     99.7     6.77      3.95   11.11  0.0900  0.0714
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Diffraction pattern showed a rapid drop-off in intensity at higher angle.
Data are truncated at 1.0 angstrom resolution and the precision of the result
is correspondingly restricted. The dodecyl chains are quite well resolved
until about the last three C atoms in each chain, which have large
displacement ellipsoids. C-C and 1,3-C...C distances are restrained
along the chain (one free variable, and 1.633 times that variable) and the
ADPs are restrained with a tight ISOR restraint.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1530P)²+9.8963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4996
_refine_ls_number_parameters     497
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.284
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5928(2) 0.7347(3) 0.5455(2) 0.0556(12) Uani 1 1 d . . . . .
O2 O 0.5593(2) 1.0068(3) 0.68114(19) 0.0579(12) Uani 1 1 d . . . . .
O3 O 0.6765(2) 0.7023(3) 0.8575(2) 0.0622(12) Uani 1 1 d . . . . .
O4 O 0.6948(3) 0.5666(4) 0.7936(2) 0.0714(14) Uani 1 1 d . . . . .
B1 B 0.6701(4) 0.6671(6) 0.7949(4) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.5754(3) 0.8667(5) 0.6163(3) 0.0461(15) Uani 1 1 d . U . . .
C2 C 0.6002(3) 0.7632(5) 0.6099(3) 0.0486(16) Uani 1 1 d . U . . .
C3 C 0.6295(3) 0.6987(5) 0.6666(3) 0.0541(17) Uani 1 1 d . U . . .
H3A H 0.644626 0.627967 0.661572 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6371(3) 0.7368(5) 0.7311(3) 0.0518(17) Uani 1 1 d . U . . .
C5 C 0.6145(3) 0.8405(5) 0.7371(3) 0.0504(16) Uani 1 1 d . U . . .
H5A H 0.620071 0.867623 0.780659 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5841(3) 0.9045(5) 0.6809(3) 0.0471(16) Uani 1 1 d . U . . .
C8 C 0.7088(4) 0.5229(6) 0.8612(4) 0.070(2) Uani 1 1 d . U . . .
C9 C 0.7205(4) 0.6234(6) 0.9057(4) 0.073(2) Uani 1 1 d . U . . .
C10 C 0.7752(4) 0.4471(6) 0.8788(4) 0.099(3) Uani 1 1 d . U . . .
H10A H 0.785248 0.417120 0.924090 0.148 Uiso 1 1 calc R U . . .
H10B H 0.763930 0.389235 0.845415 0.148 Uiso 1 1 calc R U . . .
H10C H 0.818924 0.486376 0.878155 0.148 Uiso 1 1 calc R U . . .
C11 C 0.6398(4) 0.4611(6) 0.8574(4) 0.089(2) Uani 1 1 d . U . . .
H11A H 0.646720 0.430245 0.901932 0.133 Uiso 1 1 calc R U . . .
H11B H 0.596937 0.509388 0.844063 0.133 Uiso 1 1 calc R U . . .
H11C H 0.631031 0.403907 0.823832 0.133 Uiso 1 1 calc R U . . .
C12 C 0.8008(5) 0.6646(7) 0.9312(4) 0.115(3) Uani 1 1 d . U . . .
H12A H 0.832863 0.613970 0.964059 0.172 Uiso 1 1 calc R U . . .
H12B H 0.817784 0.672085 0.892859 0.172 Uiso 1 1 calc R U . . .
H12C H 0.802910 0.734161 0.953083 0.172 Uiso 1 1 calc R U . . .
C13 C 0.6918(5) 0.6166(7) 0.9640(4) 0.107(3) Uani 1 1 d . U . . .
H13A H 0.720781 0.563743 0.997027 0.161 Uiso 1 1 calc R U . . .
H13B H 0.696600 0.686490 0.986015 0.161 Uiso 1 1 calc R U . . .
H13C H 0.639374 0.595318 0.946550 0.161 Uiso 1 1 calc R U . . .
C14 C 0.5863(4) 0.6254(5) 0.5274(3) 0.078(2) Uani 1 1 d . U . . .
H14A H 0.549958 0.590330 0.544036 0.094 Uiso 1 1 calc R U . . .
H14B H 0.634872 0.589501 0.548383 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5609(5) 0.6168(6) 0.4519(4) 0.088(2) Uani 1 1 d . U . . .
H15A H 0.603837 0.633571 0.438207 0.106 Uiso 1 1 calc R U . . .
H15B H 0.547371 0.541468 0.439498 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4986(5) 0.6834(7) 0.4113(4) 0.095(3) Uani 1 1 d . U . . .
H16A H 0.516097 0.758236 0.417062 0.115 Uiso 1 1 calc R U . . .
H16B H 0.459728 0.677850 0.431710 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4623(4) 0.6643(5) 0.3379(3) 0.0650(19) Uani 1 1 d . U . . .
H17A H 0.427388 0.603765 0.331160 0.078 Uiso 1 1 calc R U . . .
H17B H 0.500687 0.643099 0.319236 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5627(4) 1.0552(5) 0.7429(3) 0.0573(17) Uani 1 1 d . U . . .
H18A H 0.614399 1.054314 0.775745 0.069 Uiso 1 1 calc R U . . .
H18B H 0.530895 1.015972 0.762909 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5365(4) 1.1660(5) 0.7277(3) 0.070(2) Uani 1 1 d . U . . .
H19A H 0.533077 1.197318 0.769561 0.084 Uiso 1 1 calc R U . . .
H19B H 0.485446 1.163693 0.693671 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5804(5) 1.2395(6) 0.7023(4) 0.088(2) Uani 1 1 d . U . . .
H20A H 0.601179 1.198714 0.673006 0.106 Uiso 1 1 calc R U . . .
H20B H 0.622706 1.266179 0.741500 0.106 Uiso 1 1 calc R U . . .
C21 C 0.5381(3) 0.9339(4) 0.5554(3) 0.0390(14) Uani 1 1 d . U . . .
C22 C 0.4652(3) 0.9093(4) 0.5142(3) 0.0408(15) Uani 1 1 d . U . . .
C23 C 0.4264(3) 0.8172(4) 0.5247(3) 0.0462(16) Uani 1 1 d . U . . .
H23A H 0.451534 0.771306 0.561549 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3562(4) 0.7921(5) 0.4850(3) 0.0517(16) Uani 1 1 d . U . . .
C25 C 0.3163(3) 0.8618(5) 0.4305(3) 0.0480(16) Uani 1 1 d . U . . .
C26 C 0.3518(3) 0.9496(4) 0.4185(3) 0.0468(16) Uani 1 1 d . U . . .
H26A H 0.325404 0.995025 0.381754 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4268(3) 0.9764(4) 0.4585(3) 0.0394(14) Uani 1 1 d . U . . .
C28 C 0.3217(4) 0.6886(5) 0.4979(3) 0.073(2) Uani 1 1 d D U . . .
H28A H 0.281176 0.667715 0.455542 0.087 Uiso 1 1 calc R U . . .
H28B H 0.359868 0.631848 0.508789 0.087 Uiso 1 1 calc R U . . .
C29 C 0.2909(5) 0.6936(5) 0.5539(4) 0.093(3) Uani 1 1 d D U . . .
H29A H 0.250148 0.746639 0.541940 0.112 Uiso 1 1 calc R U . . .
H29B H 0.330342 0.718178 0.595986 0.112 Uiso 1 1 calc R U . . .
C30 C 0.2614(4) 0.5861(5) 0.5673(4) 0.089(2) Uani 1 1 d D U . . .
H30A H 0.222038 0.561427 0.525147 0.107 Uiso 1 1 calc R U . . .
H30B H 0.302161 0.533115 0.579351 0.107 Uiso 1 1 calc R U . . .
C31 C 0.2303(4) 0.5909(5) 0.6232(3) 0.083(2) Uani 1 1 d D U . . .
H31A H 0.188596 0.642347 0.610703 0.100 Uiso 1 1 calc R U . . .
H31B H 0.269222 0.616994 0.665166 0.100 Uiso 1 1 calc R U . . .
C32 C 0.2031(4) 0.4831(5) 0.6367(3) 0.084(2) Uani 1 1 d D U . . .
H32A H 0.239611 0.428348 0.635401 0.101 Uiso 1 1 calc R U . . .
H32B H 0.155673 0.467008 0.599590 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1911(5) 0.4738(6) 0.7036(4) 0.118(3) Uani 1 1 d D U . . .
H33A H 0.152908 0.525970 0.704527 0.142 Uiso 1 1 calc R U . . .
H33B H 0.237942 0.491812 0.741039 0.142 Uiso 1 1 calc R U . . .
C34 C 0.1665(5) 0.3618(6) 0.7153(4) 0.109(3) Uani 1 1 d D U . . .
H34A H 0.113445 0.352967 0.686872 0.130 Uiso 1 1 calc R U . . .
H34B H 0.195147 0.309055 0.699630 0.130 Uiso 1 1 calc R U . . .
C35 C 0.1759(5) 0.3373(6) 0.7862(4) 0.115(3) Uani 1 1 d D U . . .
H35A H 0.144459 0.386671 0.800981 0.138 Uiso 1 1 calc R U . . .
H35B H 0.228224 0.350539 0.815194 0.138 Uiso 1 1 calc R U . . .
C36 C 0.1558(6) 0.2231(7) 0.7975(4) 0.122(3) Uani 1 1 d D U . . .
H36A H 0.101759 0.212047 0.774092 0.147 Uiso 1 1 calc R U . . .
H36B H 0.182344 0.172918 0.777894 0.147 Uiso 1 1 calc R U . . .
C37 C 0.1764(8) 0.2000(9) 0.8726(5) 0.187(5) Uani 1 1 d D U . . .
H37A H 0.142281 0.239012 0.890108 0.225 Uiso 1 1 calc R U . . .
H37B H 0.227533 0.225717 0.897476 0.225 Uiso 1 1 calc R U . . .
C38 C 0.1720(10) 0.0802(11) 0.8854(8) 0.296(10) Uani 1 1 d D U . . .
H38A H 0.193601 0.064895 0.934578 0.355 Uiso 1 1 calc R U . . .
H38B H 0.200163 0.039449 0.862288 0.355 Uiso 1 1 calc R U . . .
C39 C 0.0893(13) 0.0478(18) 0.8571(15) 0.456(19) Uani 1 1 d D U . . .
H39A H 0.084790 -0.028659 0.864576 0.684 Uiso 1 1 calc R U . . .
H39B H 0.062016 0.088404 0.880393 0.684 Uiso 1 1 calc R U . . .
H39C H 0.068553 0.063058 0.808386 0.684 Uiso 1 1 calc R U . . .
C40 C 0.2358(3) 0.8410(5) 0.3864(3) 0.0653(19) Uani 1 1 d D U . . .
H40A H 0.210153 0.809305 0.415075 0.078 Uiso 1 1 calc R U . . .
H40B H 0.211617 0.910231 0.369371 0.078 Uiso 1 1 calc R U . . .
C41 C 0.2249(3) 0.7682(5) 0.3264(3) 0.072(2) Uani 1 1 d D U . . .
H41A H 0.253471 0.701553 0.342176 0.086 Uiso 1 1 calc R U . . .
H41B H 0.244051 0.803497 0.294003 0.086 Uiso 1 1 calc R U . . .
C42 C 0.1425(4) 0.7411(6) 0.2906(3) 0.094(3) Uani 1 1 d D U . . .
H42A H 0.123029 0.710299 0.324179 0.113 Uiso 1 1 calc R U . . .
H42B H 0.114788 0.807857 0.273198 0.113 Uiso 1 1 calc R U . . .
C43 C 0.1283(4) 0.6645(7) 0.2332(4) 0.114(3) Uani 1 1 d D U . . .
H43A H 0.160425 0.601115 0.249009 0.136 Uiso 1 1 calc R U . . .
H43B H 0.141332 0.698706 0.196613 0.136 Uiso 1 1 calc R U . . .
C44 C 0.0462(4) 0.6289(8) 0.2047(5) 0.130(3) Uani 1 1 d D U . . .
H44A H 0.031486 0.601515 0.242061 0.156 Uiso 1 1 calc R U . . .
H44B H 0.014282 0.691013 0.184260 0.156 Uiso 1 1 calc R U . . .
C45 C 0.0345(4) 0.5419(7) 0.1510(4) 0.122(3) Uani 1 1 d D U . . .
H45A H 0.047612 0.570241 0.112943 0.146 Uiso 1 1 calc R U . . .
H45B H 0.067767 0.480996 0.171042 0.146 Uiso 1 1 calc R U . . .
C46 C -0.0450(5) 0.5038(7) 0.1246(5) 0.136(4) Uani 1 1 d D U . . .
H46A H -0.078429 0.566441 0.111421 0.163 Uiso 1 1 calc R U . . .
H46B H -0.055540 0.465871 0.161275 0.163 Uiso 1 1 calc R U . . .
C47 C -0.0615(5) 0.4304(7) 0.0642(4) 0.131(4) Uani 1 1 d D U . . .
H47A H -0.115698 0.417524 0.044690 0.157 Uiso 1 1 calc R U . . .
H47B H -0.046618 0.466060 0.029158 0.157 Uiso 1 1 calc R U . . .
C48 C -0.0221(6) 0.3253(7) 0.0817(5) 0.142(4) Uani 1 1 d D U . . .
H48A H -0.032855 0.291441 0.119643 0.171 Uiso 1 1 calc R U . . .
H48B H 0.032228 0.336022 0.095975 0.171 Uiso 1 1 calc R U . . .
C49 C -0.0495(7) 0.2536(10) 0.0187(7) 0.225(7) Uani 1 1 d D U . . .
H49A H -0.097692 0.221921 0.015591 0.270 Uiso 1 1 calc R U . . .
H49B H -0.058452 0.298622 -0.021975 0.270 Uiso 1 1 calc R U . . .
C50 C 0.0012(12) 0.1671(13) 0.0174(9) 0.332(12) Uani 1 1 d D U . . .
H50A H -0.017085 0.099034 0.029500 0.398 Uiso 1 1 calc R U . . .
H50B H 0.050999 0.181320 0.051656 0.398 Uiso 1 1 calc R U . . .
C51 C 0.0074(18) 0.157(2) -0.0529(12) 0.48(2) Uani 1 1 d D U . . .
H51A H 0.041611 0.098236 -0.052194 0.717 Uiso 1 1 calc R U . . .
H51B H -0.041654 0.141192 -0.086679 0.717 Uiso 1 1 calc R U . . .
H51C H 0.026366 0.223401 -0.064544 0.717 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.363(7) . ?
O1 C14 1.414(7) . ?
O2 C6 1.369(7) . ?
O2 C18 1.418(7) . ?
O3 B1 1.355(9) . ?
O3 C9 1.455(7) . ?
O4 B1 1.351(8) . ?
O4 C8 1.460(8) . ?
B1 C4 1.540(10) . ?
C1 C6 1.397(8) . ?
C1 C2 1.406(8) . ?
C1 C21 1.489(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.400(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(8) . ?
C5 C6 1.376(8) . ?
C5 H5A 0.9500 . ?
C8 C11 1.516(9) . ?
C8 C10 1.528(9) . ?
C8 C9 1.539(10) . ?
C9 C13 1.520(10) . ?
C9 C12 1.536(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.496(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.462(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.474(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.535(9) 3_676 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.474(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.474(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C27 1.396(7) 3_676 ?
C21 C22 1.398(7) . ?
C22 C27 1.420(8) . ?
C22 C23 1.435(8) . ?
C23 C24 1.350(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.431(8) . ?
C24 C28 1.526(8) . ?
C25 C26 1.366(8) . ?
C25 C40 1.520(8) . ?
C26 C27 1.429(8) . ?
C26 H26A 0.9500 . ?
C28 C29 1.500(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.503(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.475(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.523(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.518(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.533(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.544(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.513(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.534(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.493(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.544(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.530(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.508(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.510(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.500(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.535(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.466(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.535(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C14 119.3(5) . . ?
C6 O2 C18 120.1(5) . . ?
B1 O3 C9 106.7(5) . . ?
B1 O4 C8 105.9(5) . . ?
O4 B1 O3 114.4(6) . . ?
O4 B1 C4 123.3(7) . . ?
O3 B1 C4 122.3(6) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C21 120.2(5) . . ?
C2 C1 C21 121.0(5) . . ?
O1 C2 C3 125.0(5) . . ?
O1 C2 C1 114.8(5) . . ?
C3 C2 C1 120.3(6) . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 B1 119.7(6) . . ?
C3 C4 B1 121.7(6) . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
O2 C6 C5 125.8(5) . . ?
O2 C6 C1 113.6(5) . . ?
C5 C6 C1 120.6(6) . . ?
O4 C8 C11 106.6(6) . . ?
O4 C8 C10 108.5(6) . . ?
C11 C8 C10 109.7(6) . . ?
O4 C8 C9 103.0(5) . . ?
C11 C8 C9 112.6(6) . . ?
C10 C8 C9 115.6(6) . . ?
O3 C9 C13 108.3(6) . . ?
O3 C9 C12 106.2(6) . . ?
C13 C9 C12 110.2(7) . . ?
O3 C9 C8 102.0(5) . . ?
C13 C9 C8 115.6(6) . . ?
C12 C9 C8 113.6(7) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 108.7(6) . . ?
O1 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 118.1(7) . . ?
C16 C15 H15A 107.8 . . ?
C14 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
C14 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16A 107.2 . . ?
C17 C16 H16A 107.2 . . ?
C15 C16 H16B 107.2 . . ?
C17 C16 H16B 107.2 . . ?
H16A C16 H16B 106.9 . . ?
C16 C17 C20 114.5(6) . 3_676 ?
C16 C17 H17A 108.6 . . ?
C20 C17 H17A 108.6 3_676 . ?
C16 C17 H17B 108.6 . . ?
C20 C17 H17B 108.6 3_676 . ?
H17A C17 H17B 107.6 . . ?
O2 C18 C19 107.6(5) . . ?
O2 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O2 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
C18 C19 H19B 107.8 . . ?
C20 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 C17 115.3(7) . 3_676 ?
C19 C20 H20A 108.4 . . ?
C17 C20 H20A 108.4 3_676 . ?
C19 C20 H20B 108.4 . . ?
C17 C20 H20B 108.4 3_676 . ?
H20A C20 H20B 107.5 . . ?
C27 C21 C22 120.1(5) 3_676 . ?
C27 C21 C1 121.0(5) 3_676 . ?
C22 C21 C1 118.8(5) . . ?
C21 C22 C27 119.8(5) . . ?
C21 C22 C23 123.0(5) . . ?
C27 C22 C23 117.2(5) . . ?
C24 C23 C22 123.6(6) . . ?
C24 C23 H23A 118.2 . . ?
C22 C23 H23A 118.2 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 C28 119.5(6) . . ?
C25 C24 C28 121.3(6) . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 C40 119.6(6) . . ?
C24 C25 C40 121.7(5) . . ?
C25 C26 C27 123.2(5) . . ?
C25 C26 H26A 118.4 . . ?
C27 C26 H26A 118.4 . . ?
C21 C27 C22 120.1(5) 3_676 . ?
C21 C27 C26 121.9(5) 3_676 . ?
C22 C27 C26 118.0(5) . . ?
C29 C28 C24 115.1(5) . . ?
C29 C28 H28A 108.5 . . ?
C24 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C24 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 112.7(5) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 112.8(5) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 111.9(5) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 115.0(6) . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 112.3(6) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 114.9(6) . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 114.1(6) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 110.8(7) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 111.1(8) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 107.7(9) . . ?
C37 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C25 115.0(5) . . ?
C41 C40 H40A 108.5 . . ?
C25 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C25 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 110.9(5) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 113.6(6) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 111.6(6) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 110.8(6) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 111.3(6) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 112.7(6) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 113.1(7) . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C49 108.3(7) . . ?
C47 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C50 C49 C48 115.0(9) . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 C51 111.3(10) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
C8 O4 B1 O3 9.7(8) . . . . ?
C8 O4 B1 C4 -170.2(6) . . . . ?
C9 O3 B1 O4 9.3(8) . . . . ?
C9 O3 B1 C4 -170.8(6) . . . . ?
C14 O1 C2 C3 25.7(9) . . . . ?
C14 O1 C2 C1 -154.3(6) . . . . ?
C6 C1 C2 O1 -177.0(5) . . . . ?
C21 C1 C2 O1 5.1(8) . . . . ?
C6 C1 C2 C3 2.9(8) . . . . ?
C21 C1 C2 C3 -175.0(5) . . . . ?
O1 C2 C3 C4 177.8(5) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C4 B1 -179.5(6) . . . . ?
O4 B1 C4 C5 -178.5(6) . . . . ?
O3 B1 C4 C5 1.6(9) . . . . ?
O4 B1 C4 C3 1.1(10) . . . . ?
O3 B1 C4 C3 -178.7(6) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
B1 C4 C5 C6 -179.3(5) . . . . ?
C18 O2 C6 C5 -0.9(8) . . . . ?
C18 O2 C6 C1 178.5(5) . . . . ?
C4 C5 C6 O2 179.1(5) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C2 C1 C6 O2 178.9(5) . . . . ?
C21 C1 C6 O2 -3.3(7) . . . . ?
C2 C1 C6 C5 -1.8(8) . . . . ?
C21 C1 C6 C5 176.1(5) . . . . ?
B1 O4 C8 C11 95.6(7) . . . . ?
B1 O4 C8 C10 -146.2(6) . . . . ?
B1 O4 C8 C9 -23.2(7) . . . . ?
B1 O3 C9 C13 -145.2(6) . . . . ?
B1 O3 C9 C12 96.4(7) . . . . ?
B1 O3 C9 C8 -22.8(7) . . . . ?
O4 C8 C9 O3 27.8(6) . . . . ?
C11 C8 C9 O3 -86.7(6) . . . . ?
C10 C8 C9 O3 146.0(6) . . . . ?
O4 C8 C9 C13 145.0(6) . . . . ?
C11 C8 C9 C13 30.6(9) . . . . ?
C10 C8 C9 C13 -96.7(8) . . . . ?
O4 C8 C9 C12 -86.1(7) . . . . ?
C11 C8 C9 C12 159.4(6) . . . . ?
C10 C8 C9 C12 32.1(9) . . . . ?
C2 O1 C14 C15 166.6(6) . . . . ?
O1 C14 C15 C16 -47.0(10) . . . . ?
C14 C15 C16 C17 -168.6(7) . . . . ?
C15 C16 C17 C20 -158.3(8) . . . 3_676 ?
C6 O2 C18 C19 176.7(5) . . . . ?
O2 C18 C19 C20 -64.4(8) . . . . ?
C18 C19 C20 C17 157.1(6) . . . 3_676 ?
C6 C1 C21 C27 72.2(7) . . . 3_676 ?
C2 C1 C21 C27 -109.9(6) . . . 3_676 ?
C6 C1 C21 C22 -104.1(6) . . . . ?
C2 C1 C21 C22 73.7(7) . . . . ?
C27 C21 C22 C27 -0.7(8) 3_676 . . . ?
C1 C21 C22 C27 175.8(5) . . . . ?
C27 C21 C22 C23 178.5(5) 3_676 . . . ?
C1 C21 C22 C23 -5.0(8) . . . . ?
C21 C22 C23 C24 -179.6(5) . . . . ?
C27 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 -2.0(9) . . . . ?
C22 C23 C24 C28 176.3(5) . . . . ?
C23 C24 C25 C26 2.7(8) . . . . ?
C28 C24 C25 C26 -175.6(5) . . . . ?
C23 C24 C25 C40 -176.7(5) . . . . ?
C28 C24 C25 C40 5.0(9) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C40 C25 C26 C27 178.4(5) . . . . ?
C21 C22 C27 C21 0.7(8) . . . 3_676 ?
C23 C22 C27 C21 -178.6(5) . . . 3_676 ?
C21 C22 C27 C26 -178.7(5) . . . . ?
C23 C22 C27 C26 2.0(7) . . . . ?
C25 C26 C27 C21 179.3(5) . . . 3_676 ?
C25 C26 C27 C22 -1.3(8) . . . . ?
C23 C24 C28 C29 81.5(8) . . . . ?
C25 C24 C28 C29 -100.2(8) . . . . ?
C24 C28 C29 C30 -176.5(7) . . . . ?
C28 C29 C30 C31 -179.8(7) . . . . ?
C29 C30 C31 C32 -178.6(7) . . . . ?
C30 C31 C32 C33 163.7(7) . . . . ?
C31 C32 C33 C34 -177.8(7) . . . . ?
C32 C33 C34 C35 162.1(8) . . . . ?
C33 C34 C35 C36 -176.2(8) . . . . ?
C34 C35 C36 C37 172.5(9) . . . . ?
C35 C36 C37 C38 -167.9(11) . . . . ?
C36 C37 C38 C39 -69(2) . . . . ?
C26 C25 C40 C41 93.8(7) . . . . ?
C24 C25 C40 C41 -86.8(7) . . . . ?
C25 C40 C41 C42 172.9(6) . . . . ?
C40 C41 C42 C43 -176.8(7) . . . . ?
C41 C42 C43 C44 172.8(8) . . . . ?
C42 C43 C44 C45 -174.1(8) . . . . ?
C43 C44 C45 C46 178.0(9) . . . . ?
C44 C45 C46 C47 171.2(8) . . . . ?
C45 C46 C47 C48 67.7(12) . . . . ?
C46 C47 C48 C49 174.0(9) . . . . ?
C47 C48 C49 C50 157.5(14) . . . . ?
C48 C49 C50 C51 -137(2) . . . . ?

