# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_platon3
_database_code_depnum_ccdc_archive 'CCDC 2128756'
loop_
_audit_author_name
_audit_author_address
'Prema G. Vasudev'
;CSIR Central Institute of Medicinal and Aromatic Plants
India
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 O9'
_chemical_formula_weight         522.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9156(5)
_cell_length_b                   12.4782(7)
_cell_length_c                   19.3575(9)
_cell_angle_alpha                84.339(2)
_cell_angle_beta                 81.5360(10)
_cell_angle_gamma                74.9610(10)
_cell_volume                     2513.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28286
_cell_measurement_theta_min      2.336
_cell_measurement_theta_max      24.712

_exptl_crystal_description       platy
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28286
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.336
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8550
_reflns_number_gt                6539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.8433P] 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         8550
_refine_ls_number_parameters     697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.10912(14) 0.98103(14) 0.24962(8) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.95816(15) 1.10041(14) 0.32143(8) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.71473(15) 1.12971(12) -0.06777(8) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.56070(14) 0.82731(12) -0.19757(7) 0.0205(3) Uani 1 1 d . . . . .
O5 O 0.54127(14) 0.68056(12) -0.09615(8) 0.0223(3) Uani 1 1 d . . . . .
O6 O 0.61345(14) 0.69772(12) 0.03756(7) 0.0208(3) Uani 1 1 d . . . . .
O7 O 1.10932(14) 0.63545(13) -0.01935(8) 0.0253(4) Uani 1 1 d . . . . .
O8 O 1.14807(14) 0.56453(12) 0.11234(8) 0.0232(4) Uani 1 1 d . . . . .
O9 O 0.99381(14) 0.66650(13) 0.22186(8) 0.0253(4) Uani 1 1 d . . . . .
C1 C 1.0925(2) 1.0493(2) 0.30702(13) 0.0303(6) Uani 1 1 d . . . . .
H1A H 1.1400 1.1057 0.2951 0.036 Uiso 1 1 calc R U . . .
H1B H 1.1232 1.0045 0.3478 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0019(2) 1.02530(18) 0.21630(12) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.9116(2) 1.09620(19) 0.25936(11) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.7931(2) 1.1470(2) 0.24007(12) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.7311 1.1935 0.2694 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7701(2) 1.12526(19) 0.17413(11) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.6908 1.1587 0.1595 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8611(2) 1.05582(18) 0.12993(11) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.9803(2) 1.00298(18) 0.15191(12) 0.0220(5) Uani 1 1 d . . . . .
H7 H 1.0424 0.9546 0.1237 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8415(2) 1.04445(18) 0.05568(11) 0.0200(5) Uani 1 1 d . . . . .
H8A H 0.9114 0.9855 0.0365 0.024 Uiso 1 1 calc R U . . .
H8B H 0.8486 1.1128 0.0288 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7165(2) 1.02013(17) 0.04332(11) 0.0181(5) Uani 1 1 d . . . . .
H9 H 0.6464 1.0701 0.0710 0.022 Uiso 1 1 calc R U . . .
C10 C 0.69731(19) 1.04658(18) -0.03375(11) 0.0189(5) Uani 1 1 d . . . . .
C11 C 0.65653(19) 0.95522(17) -0.05828(11) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.63008(19) 0.94422(17) -0.12526(11) 0.0174(5) Uani 1 1 d . . . . .
H12 H 0.6375 0.9982 -0.1612 0.021 Uiso 1 1 calc R U . . .
C13 C 0.59269(19) 0.85080(18) -0.13627(11) 0.0166(5) Uani 1 1 d . . . . .
C14 C 0.58263(19) 0.76911(17) -0.08072(11) 0.0180(5) Uani 1 1 d . . . . .
C15 C 0.61651(19) 0.77925(17) -0.01542(11) 0.0163(5) Uani 1 1 d . . . . .
C16 C 0.65192(18) 0.87485(17) -0.00396(11) 0.0157(4) Uani 1 1 d . . . . .
C17 C 0.70069(19) 0.89894(17) 0.06075(11) 0.0170(5) Uani 1 1 d . . . . .
H17 H 0.6350 0.8985 0.1011 0.020 Uiso 1 1 calc R U . . .
C18 C 0.82262(19) 0.81288(17) 0.07533(11) 0.0169(5) Uani 1 1 d . . . . .
C19 C 0.90965(19) 0.76628(18) 0.01994(11) 0.0192(5) Uani 1 1 d . . . . .
H19 H 0.8939 0.7890 -0.0258 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0199(2) 0.68604(18) 0.03244(11) 0.0204(5) Uani 1 1 d . . . . .
C21 C 1.04479(19) 0.65209(18) 0.10098(11) 0.0192(5) Uani 1 1 d . . . . .
C22 C 0.9604(2) 0.70229(18) 0.15632(11) 0.0205(5) Uani 1 1 d . . . . .
C23 C 0.8486(2) 0.78215(18) 0.14356(11) 0.0186(5) Uani 1 1 d . . . . .
H23 H 0.7917 0.8147 0.1808 0.022 Uiso 1 1 calc R U . . .
C24 C 0.9215(2) 0.7288(2) 0.27906(12) 0.0277(5) Uani 1 1 d . . . . .
H24A H 0.9626 0.7045 0.3204 0.042 Uiso 1 1 calc R U . . .
H24B H 0.8368 0.7174 0.2870 0.042 Uiso 1 1 calc R U . . .
H24C H 0.9167 0.8065 0.2682 0.042 Uiso 1 1 calc R U . . .
C25 C 1.2533(2) 0.5971(2) 0.13275(13) 0.0265(5) Uani 1 1 d . . . . .
H25A H 1.3274 0.5354 0.1302 0.040 Uiso 1 1 calc R U . . .
H25B H 1.2320 0.6199 0.1799 0.040 Uiso 1 1 calc R U . . .
H25C H 1.2711 0.6578 0.1019 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0774(2) 0.6585(2) -0.08906(12) 0.0281(5) Uani 1 1 d . . . . .
H26A H 1.1477 0.6210 -0.1210 0.042 Uiso 1 1 calc R U . . .
H26B H 1.0599 0.7372 -0.1005 0.042 Uiso 1 1 calc R U . . .
H26C H 1.0030 0.6328 -0.0926 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7053(2) 0.59318(18) 0.02239(12) 0.0242(5) Uani 1 1 d . . . . .
H27A H 0.6845 0.5352 0.0547 0.036 Uiso 1 1 calc R U . . .
H27B H 0.7896 0.5994 0.0269 0.036 Uiso 1 1 calc R U . . .
H27C H 0.7026 0.5758 -0.0245 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4343(2) 0.65580(19) -0.04967(12) 0.0255(5) Uani 1 1 d . . . . .
H28A H 0.3836 0.6260 -0.0755 0.038 Uiso 1 1 calc R U . . .
H28B H 0.3829 0.7227 -0.0295 0.038 Uiso 1 1 calc R U . . .
H28C H 0.4655 0.6023 -0.0131 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5562(2) 0.91174(19) -0.25388(11) 0.0234(5) Uani 1 1 d . . . . .
H29A H 0.5294 0.8875 -0.2935 0.035 Uiso 1 1 calc R U . . .
H29B H 0.6396 0.9250 -0.2667 0.035 Uiso 1 1 calc R U . . .
H29C H 0.4965 0.9791 -0.2391 0.035 Uiso 1 1 calc R U . . .
O10 O 0.68954(16) 0.58319(15) 0.26878(8) 0.0322(4) Uani 1 1 d . . . . .
O11 O 0.64829(15) 0.48240(14) 0.18472(8) 0.0279(4) Uani 1 1 d . . . . .
O12 O 0.22795(14) 0.38553(13) 0.57805(8) 0.0241(4) Uani 1 1 d . . . . .
O13 O -0.16857(14) 0.70207(13) 0.69829(8) 0.0230(4) Uani 1 1 d . . . . .
O14 O -0.22032(14) 0.84179(12) 0.58980(8) 0.0238(4) Uani 1 1 d . . . . .
O15 O -0.07311(15) 0.80117(13) 0.45536(8) 0.0272(4) Uani 1 1 d . . . . .
O16 O 0.39444(14) 0.86226(13) 0.50969(8) 0.0239(4) Uani 1 1 d . . . . .
O17 O 0.46931(14) 0.91149(12) 0.37534(8) 0.0217(3) Uani 1 1 d . . . . .
O18 O 0.39621(14) 0.82400(13) 0.27225(7) 0.0232(4) Uani 1 1 d . . . . .
C30 C 0.7045(2) 0.5703(2) 0.19560(12) 0.0318(6) Uani 1 1 d . . . . .
H30A H 0.7945 0.5521 0.1772 0.038 Uiso 1 1 calc R U . . .
H30B H 0.6624 0.6389 0.1716 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5966(2) 0.52862(18) 0.29703(11) 0.0208(5) Uani 1 1 d . . . . .
C32 C 0.5717(2) 0.46863(19) 0.24701(11) 0.0214(5) Uani 1 1 d . . . . .
C33 C 0.4833(2) 0.40683(18) 0.26105(11) 0.0214(5) Uani 1 1 d . . . . .
H33 H 0.4667 0.3662 0.2273 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4192(2) 0.40831(18) 0.32920(11) 0.0214(5) Uani 1 1 d . . . . .
H34 H 0.3577 0.3678 0.3407 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4437(2) 0.46776(18) 0.38036(11) 0.0188(5) Uani 1 1 d . . . . .
C36 C 0.5355(2) 0.52972(19) 0.36370(11) 0.0209(5) Uani 1 1 d . . . . .
H36 H 0.5541 0.5701 0.3969 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3768(2) 0.46526(19) 0.45470(11) 0.0200(5) Uani 1 1 d . . . . .
H37A H 0.4008 0.5188 0.4797 0.024 Uiso 1 1 calc R U . . .
H37B H 0.4097 0.3923 0.4769 0.024 Uiso 1 1 calc R U . . .
C38 C 0.23122(19) 0.48949(18) 0.46461(11) 0.0185(5) Uani 1 1 d . . . . .
H38 H 0.2072 0.4370 0.4380 0.022 Uiso 1 1 calc R U . . .
C39 C 0.1840(2) 0.46797(18) 0.54183(11) 0.0189(5) Uani 1 1 d . . . . .
C40 C 0.07746(19) 0.56243(18) 0.56367(11) 0.0169(5) Uani 1 1 d . . . . .
C41 C 0.0078(2) 0.57901(18) 0.62971(11) 0.0189(5) Uani 1 1 d . . . . .
H41 H 0.0268 0.5278 0.6673 0.023 Uiso 1 1 calc R U . . .
C42 C -0.0902(2) 0.67395(18) 0.63743(11) 0.0189(5) Uani 1 1 d . . . . .
C43 C -0.1202(2) 0.74991(18) 0.57898(11) 0.0202(5) Uani 1 1 d . . . . .
C44 C -0.0468(2) 0.73202(18) 0.51417(11) 0.0200(5) Uani 1 1 d . . . . .
C45 C 0.0538(2) 0.63797(18) 0.50689(11) 0.0185(5) Uani 1 1 d . . . . .
C46 C 0.15254(19) 0.60935(18) 0.44337(11) 0.0178(5) Uani 1 1 d . . . . .
H46 H 0.1088 0.6057 0.4032 0.021 Uiso 1 1 calc R U . . .
C47 C 0.2311(2) 0.69510(18) 0.42554(11) 0.0185(5) Uani 1 1 d . . . . .
C48 C 0.2682(2) 0.72384(17) 0.35601(11) 0.0191(5) Uani 1 1 d . . . . .
H48 H 0.2388 0.6958 0.3206 0.023 Uiso 1 1 calc R U . . .
C49 C 0.3496(2) 0.79475(18) 0.33911(11) 0.0193(5) Uani 1 1 d . . . . .
C50 C 0.3908(2) 0.83987(18) 0.39163(11) 0.0192(5) Uani 1 1 d . . . . .
C51 C 0.3501(2) 0.81309(18) 0.46147(11) 0.0188(5) Uani 1 1 d . . . . .
C52 C 0.2711(2) 0.74063(18) 0.47831(11) 0.0200(5) Uani 1 1 d . . . . .
H52 H 0.2450 0.7226 0.5250 0.024 Uiso 1 1 calc R U . . .
C53 C 0.3681(2) 0.76906(19) 0.21719(11) 0.0248(5) Uani 1 1 d . . . . .
H53A H 0.4137 0.7890 0.1736 0.037 Uiso 1 1 calc R U . . .
H53B H 0.2779 0.7913 0.2142 0.037 Uiso 1 1 calc R U . . .
H53C H 0.3938 0.6900 0.2268 0.037 Uiso 1 1 calc R U . . .
C54 C 0.6004(2) 0.85448(19) 0.35595(13) 0.0266(5) Uani 1 1 d . . . . .
H54A H 0.6518 0.9074 0.3472 0.040 Uiso 1 1 calc R U . . .
H54B H 0.6073 0.8161 0.3144 0.040 Uiso 1 1 calc R U . . .
H54C H 0.6297 0.8018 0.3933 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3487(2) 0.8421(2) 0.58161(11) 0.0259(5) Uani 1 1 d . . . . .
H55A H 0.3791 0.8861 0.6100 0.039 Uiso 1 1 calc R U . . .
H55B H 0.3794 0.7648 0.5953 0.039 Uiso 1 1 calc R U . . .
H55C H 0.2569 0.8619 0.5879 0.039 Uiso 1 1 calc R U . . .
C56 C -0.0624(3) 0.9116(2) 0.45985(15) 0.0399(7) Uani 1 1 d . . . . .
H56A H -0.0776 0.9534 0.4162 0.060 Uiso 1 1 calc R U . . .
H56B H 0.0219 0.9095 0.4696 0.060 Uiso 1 1 calc R U . . .
H56C H -0.1244 0.9463 0.4967 0.060 Uiso 1 1 calc R U . . .
C57 C -0.3259(2) 0.8480(2) 0.55117(13) 0.0283(6) Uani 1 1 d . . . . .
H57A H -0.3846 0.9198 0.5551 0.042 Uiso 1 1 calc R U . . .
H57B H -0.3691 0.7915 0.5700 0.042 Uiso 1 1 calc R U . . .
H57C H -0.2941 0.8366 0.5028 0.042 Uiso 1 1 calc R U . . .
C58 C -0.1445(2) 0.6258(2) 0.75828(12) 0.0332(6) Uani 1 1 d . . . . .
H58A H -0.2066 0.6520 0.7974 0.050 Uiso 1 1 calc R U . . .
H58B H -0.0603 0.6207 0.7695 0.050 Uiso 1 1 calc R U . . .
H58C H -0.1506 0.5538 0.7481 0.050 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 1.381(3) . ?
O1 C1 1.428(3) . ?
O2 C3 1.383(3) . ?
O2 C1 1.436(3) . ?
O3 C10 1.215(3) . ?
O4 C13 1.364(2) . ?
O4 C29 1.436(2) . ?
O5 C14 1.370(3) . ?
O5 C28 1.446(3) . ?
O6 C15 1.375(2) . ?
O6 C27 1.450(3) . ?
O7 C20 1.369(3) . ?
O7 C26 1.427(3) . ?
O8 C21 1.378(2) . ?
O8 C25 1.431(3) . ?
O9 C22 1.372(3) . ?
O9 C24 1.431(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.370(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.372(3) . ?
C4 C5 1.401(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(3) . ?
C6 C8 1.509(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.528(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.529(3) . ?
C9 C17 1.565(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.468(3) . ?
C11 C16 1.384(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.419(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.515(3) . ?
C17 C18 1.521(3) . ?
C17 H17 0.9800 . ?
C18 C23 1.388(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.397(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O10 C31 1.383(3) . ?
O10 C30 1.422(3) . ?
O11 C32 1.385(3) . ?
O11 C30 1.434(3) . ?
O12 C39 1.217(3) . ?
O13 C42 1.368(3) . ?
O13 C58 1.437(3) . ?
O14 C43 1.372(3) . ?
O14 C57 1.445(3) . ?
O15 C44 1.377(3) . ?
O15 C56 1.425(3) . ?
O16 C51 1.372(3) . ?
O16 C55 1.429(3) . ?
O17 C50 1.376(3) . ?
O17 C54 1.436(3) . ?
O18 C49 1.370(2) . ?
O18 C53 1.432(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.362(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.366(3) . ?
C33 C34 1.399(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(3) . ?
C35 C37 1.516(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.529(3) . ?
C38 C46 1.568(3) . ?
C38 H38 0.9800 . ?
C39 C40 1.471(3) . ?
C40 C45 1.384(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.379(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.422(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.516(3) . ?
C46 C47 1.522(3) . ?
C46 H46 0.9800 . ?
C47 C48 1.387(3) . ?
C47 C52 1.390(3) . ?
C48 C49 1.394(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(3) . ?
C50 C51 1.395(3) . ?
C51 C52 1.390(3) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 104.26(17) . . ?
C3 O2 C1 103.81(17) . . ?
C13 O4 C29 116.79(16) . . ?
C14 O5 C28 116.14(16) . . ?
C15 O6 C27 113.33(16) . . ?
C20 O7 C26 116.58(17) . . ?
C21 O8 C25 113.93(17) . . ?
C22 O9 C24 117.14(17) . . ?
O1 C1 O2 107.36(17) . . ?
O1 C1 H1A 110.2 . . ?
O2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C7 C2 C3 122.5(2) . . ?
C7 C2 O1 128.0(2) . . ?
C3 C2 O1 109.48(19) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 O2 128.9(2) . . ?
C2 C3 O2 109.83(19) . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 C8 121.85(19) . . ?
C7 C6 C8 118.43(19) . . ?
C2 C7 C6 117.6(2) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C6 C8 C9 118.17(18) . . ?
C6 C8 H8A 107.8 . . ?
C9 C8 H8A 107.8 . . ?
C6 C8 H8B 107.8 . . ?
C9 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 C10 109.68(17) . . ?
C8 C9 C17 118.13(17) . . ?
C10 C9 C17 105.45(17) . . ?
C8 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
C17 C9 H9 107.7 . . ?
O3 C10 C11 127.1(2) . . ?
O3 C10 C9 124.4(2) . . ?
C11 C10 C9 108.55(18) . . ?
C16 C11 C12 123.1(2) . . ?
C16 C11 C10 108.97(19) . . ?
C12 C11 C10 127.90(19) . . ?
C13 C12 C11 117.77(19) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
O4 C13 C12 125.84(19) . . ?
O4 C13 C14 113.96(18) . . ?
C12 C13 C14 120.19(19) . . ?
O5 C14 C15 123.23(19) . . ?
O5 C14 C13 115.97(18) . . ?
C15 C14 C13 120.78(19) . . ?
O6 C15 C16 119.95(19) . . ?
O6 C15 C14 121.18(19) . . ?
C16 C15 C14 118.86(19) . . ?
C11 C16 C15 119.15(19) . . ?
C11 C16 C17 113.20(18) . . ?
C15 C16 C17 127.35(19) . . ?
C16 C17 C18 111.32(17) . . ?
C16 C17 C9 102.89(16) . . ?
C18 C17 C9 114.73(17) . . ?
C16 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C9 C17 H17 109.2 . . ?
C23 C18 C19 119.76(19) . . ?
C23 C18 C17 120.48(19) . . ?
C19 C18 C17 119.74(19) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O7 C20 C19 123.8(2) . . ?
O7 C20 C21 116.04(19) . . ?
C19 C20 C21 120.2(2) . . ?
O8 C21 C22 121.36(19) . . ?
O8 C21 C20 119.15(19) . . ?
C22 C21 C20 119.35(19) . . ?
O9 C22 C21 115.69(19) . . ?
O9 C22 C23 124.1(2) . . ?
C21 C22 C23 120.2(2) . . ?
C18 C23 C22 120.0(2) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O10 C30 104.88(17) . . ?
C32 O11 C30 104.65(16) . . ?
C42 O13 C58 116.39(17) . . ?
C43 O14 C57 114.69(17) . . ?
C44 O15 C56 114.36(18) . . ?
C51 O16 C55 116.83(17) . . ?
C50 O17 C54 112.56(16) . . ?
C49 O18 C53 116.70(17) . . ?
O10 C30 O11 108.11(18) . . ?
O10 C30 H30A 110.1 . . ?
O11 C30 H30A 110.1 . . ?
O10 C30 H30B 110.1 . . ?
O11 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C36 C31 C32 122.3(2) . . ?
C36 C31 O10 127.8(2) . . ?
C32 C31 O10 109.89(19) . . ?
C33 C32 C31 122.0(2) . . ?
C33 C32 O11 128.4(2) . . ?
C31 C32 O11 109.56(19) . . ?
C32 C33 C34 116.1(2) . . ?
C32 C33 H33 122.0 . . ?
C34 C33 H33 122.0 . . ?
C35 C34 C33 122.7(2) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 C37 122.04(19) . . ?
C36 C35 C37 118.60(19) . . ?
C31 C36 C35 117.6(2) . . ?
C31 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C35 C37 C38 117.50(18) . . ?
C35 C37 H37A 107.9 . . ?
C38 C37 H37A 107.9 . . ?
C35 C37 H37B 107.9 . . ?
C38 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C37 C38 C39 109.29(17) . . ?
C37 C38 C46 118.52(18) . . ?
C39 C38 C46 105.48(17) . . ?
C37 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C46 C38 H38 107.7 . . ?
O12 C39 C40 126.7(2) . . ?
O12 C39 C38 124.8(2) . . ?
C40 C39 C38 108.49(17) . . ?
C45 C40 C41 122.8(2) . . ?
C45 C40 C39 109.11(18) . . ?
C41 C40 C39 128.13(19) . . ?
C42 C41 C40 117.7(2) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
O13 C42 C41 125.1(2) . . ?
O13 C42 C43 114.41(19) . . ?
C41 C42 C43 120.4(2) . . ?
O14 C43 C44 122.08(19) . . ?
O14 C43 C42 117.63(19) . . ?
C44 C43 C42 120.3(2) . . ?
O15 C44 C45 117.89(19) . . ?
O15 C44 C43 122.8(2) . . ?
C45 C44 C43 119.2(2) . . ?
C44 C45 C40 119.5(2) . . ?
C44 C45 C46 127.26(19) . . ?
C40 C45 C46 113.04(19) . . ?
C45 C46 C47 111.85(18) . . ?
C45 C46 C38 102.95(16) . . ?
C47 C46 C38 114.70(17) . . ?
C45 C46 H46 109.0 . . ?
C47 C46 H46 109.0 . . ?
C38 C46 H46 109.0 . . ?
C48 C47 C52 119.8(2) . . ?
C48 C47 C46 119.60(19) . . ?
C52 C47 C46 120.48(19) . . ?
C47 C48 C49 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
O18 C49 C50 115.15(19) . . ?
O18 C49 C48 124.5(2) . . ?
C50 C49 C48 120.4(2) . . ?
O17 C50 C49 120.70(19) . . ?
O17 C50 C51 120.05(19) . . ?
C49 C50 C51 119.24(19) . . ?
O16 C51 C52 124.40(19) . . ?
O16 C51 C50 115.24(19) . . ?
C52 C51 C50 120.4(2) . . ?
C47 C52 C51 120.1(2) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
O18 C53 H53A 109.5 . . ?
O18 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O18 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O17 C54 H54A 109.5 . . ?
O17 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O17 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O16 C55 H55A 109.5 . . ?
O16 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O16 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O15 C56 H56A 109.5 . . ?
O15 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O15 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O14 C57 H57A 109.5 . . ?
O14 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O14 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O13 C58 H58A 109.5 . . ?
O13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 O1 C1 O2 22.5(2) . . . . ?
C3 O2 C1 O1 -22.1(2) . . . . ?
C1 O1 C2 C7 168.1(2) . . . . ?
C1 O1 C2 C3 -14.2(2) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
O1 C2 C3 C4 -176.6(2) . . . . ?
C7 C2 C3 O2 178.3(2) . . . . ?
O1 C2 C3 O2 0.5(3) . . . . ?
C1 O2 C3 C4 -169.8(2) . . . . ?
C1 O2 C3 C2 13.4(2) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
O2 C3 C4 C5 -178.0(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C4 C5 C6 C8 -172.1(2) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
O1 C2 C7 C6 177.8(2) . . . . ?
C5 C6 C7 C2 -1.5(3) . . . . ?
C8 C6 C7 C2 172.1(2) . . . . ?
C5 C6 C8 C9 -50.8(3) . . . . ?
C7 C6 C8 C9 135.8(2) . . . . ?
C6 C8 C9 C10 162.83(18) . . . . ?
C6 C8 C9 C17 -76.4(2) . . . . ?
C8 C9 C10 O3 -44.4(3) . . . . ?
C17 C9 C10 O3 -172.6(2) . . . . ?
C8 C9 C10 C11 135.04(18) . . . . ?
C17 C9 C10 C11 6.8(2) . . . . ?
O3 C10 C11 C16 178.1(2) . . . . ?
C9 C10 C11 C16 -1.3(2) . . . . ?
O3 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C12 -179.0(2) . . . . ?
C16 C11 C12 C13 2.8(3) . . . . ?
C10 C11 C12 C13 -179.82(19) . . . . ?
C29 O4 C13 C12 -5.2(3) . . . . ?
C29 O4 C13 C14 173.84(18) . . . . ?
C11 C12 C13 O4 178.61(19) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C28 O5 C14 C15 54.0(3) . . . . ?
C28 O5 C14 C13 -127.6(2) . . . . ?
O4 C13 C14 O5 -0.8(3) . . . . ?
C12 C13 C14 O5 178.24(18) . . . . ?
O4 C13 C14 C15 177.66(18) . . . . ?
C12 C13 C14 C15 -3.3(3) . . . . ?
C27 O6 C15 C16 -115.9(2) . . . . ?
C27 O6 C15 C14 65.1(2) . . . . ?
O5 C14 C15 O6 1.8(3) . . . . ?
C13 C14 C15 O6 -176.56(18) . . . . ?
O5 C14 C15 C16 -177.15(18) . . . . ?
C13 C14 C15 C16 4.5(3) . . . . ?
C12 C11 C16 C15 -1.5(3) . . . . ?
C10 C11 C16 C15 -179.40(17) . . . . ?
C12 C11 C16 C17 172.61(18) . . . . ?
C10 C11 C16 C17 -5.2(2) . . . . ?
O6 C15 C16 C11 178.92(18) . . . . ?
C14 C15 C16 C11 -2.1(3) . . . . ?
O6 C15 C16 C17 5.7(3) . . . . ?
C14 C15 C16 C17 -175.35(19) . . . . ?
C11 C16 C17 C18 -114.1(2) . . . . ?
C15 C16 C17 C18 59.4(3) . . . . ?
C11 C16 C17 C9 9.2(2) . . . . ?
C15 C16 C17 C9 -177.19(19) . . . . ?
C8 C9 C17 C16 -132.19(18) . . . . ?
C10 C9 C17 C16 -9.2(2) . . . . ?
C8 C9 C17 C18 -11.1(3) . . . . ?
C10 C9 C17 C18 111.83(19) . . . . ?
C16 C17 C18 C23 -147.2(2) . . . . ?
C9 C17 C18 C23 96.5(2) . . . . ?
C16 C17 C18 C19 34.0(3) . . . . ?
C9 C17 C18 C19 -82.3(2) . . . . ?
C23 C18 C19 C20 2.6(3) . . . . ?
C17 C18 C19 C20 -178.63(19) . . . . ?
C26 O7 C20 C19 -7.7(3) . . . . ?
C26 O7 C20 C21 172.1(2) . . . . ?
C18 C19 C20 O7 179.3(2) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C25 O8 C21 C22 -77.9(3) . . . . ?
C25 O8 C21 C20 106.4(2) . . . . ?
O7 C20 C21 O8 -6.3(3) . . . . ?
C19 C20 C21 O8 173.54(19) . . . . ?
O7 C20 C21 C22 177.92(19) . . . . ?
C19 C20 C21 C22 -2.2(3) . . . . ?
C24 O9 C22 C21 169.68(19) . . . . ?
C24 O9 C22 C23 -11.6(3) . . . . ?
O8 C21 C22 O9 6.2(3) . . . . ?
C20 C21 C22 O9 -178.14(19) . . . . ?
O8 C21 C22 C23 -172.64(19) . . . . ?
C20 C21 C22 C23 3.1(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
C17 C18 C23 C22 179.45(19) . . . . ?
O9 C22 C23 C18 -179.8(2) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C31 O10 C30 O11 -16.6(2) . . . . ?
C32 O11 C30 O10 16.7(2) . . . . ?
C30 O10 C31 C36 -170.2(2) . . . . ?
C30 O10 C31 C32 10.2(2) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
O10 C31 C32 C33 -179.9(2) . . . . ?
C36 C31 C32 O11 -179.5(2) . . . . ?
O10 C31 C32 O11 0.2(3) . . . . ?
C30 O11 C32 C33 169.8(2) . . . . ?
C30 O11 C32 C31 -10.3(2) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
O11 C32 C33 C34 -179.9(2) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C33 C34 C35 C37 -177.8(2) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
O10 C31 C36 C35 179.8(2) . . . . ?
C34 C35 C36 C31 0.2(3) . . . . ?
C37 C35 C36 C31 178.46(19) . . . . ?
C34 C35 C37 C38 -51.4(3) . . . . ?
C36 C35 C37 C38 130.4(2) . . . . ?
C35 C37 C38 C39 172.60(18) . . . . ?
C35 C37 C38 C46 -66.6(3) . . . . ?
C37 C38 C39 O12 -47.2(3) . . . . ?
C46 C38 C39 O12 -175.7(2) . . . . ?
C37 C38 C39 C40 133.28(18) . . . . ?
C46 C38 C39 C40 4.8(2) . . . . ?
O12 C39 C40 C45 -178.3(2) . . . . ?
C38 C39 C40 C45 1.2(2) . . . . ?
O12 C39 C40 C41 2.0(4) . . . . ?
C38 C39 C40 C41 -178.5(2) . . . . ?
C45 C40 C41 C42 1.5(3) . . . . ?
C39 C40 C41 C42 -178.9(2) . . . . ?
C58 O13 C42 C41 0.4(3) . . . . ?
C58 O13 C42 C43 178.03(19) . . . . ?
C40 C41 C42 O13 179.18(19) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C57 O14 C43 C44 64.9(3) . . . . ?
C57 O14 C43 C42 -117.2(2) . . . . ?
O13 C42 C43 O14 1.1(3) . . . . ?
C41 C42 C43 O14 178.81(19) . . . . ?
O13 C42 C43 C44 179.03(19) . . . . ?
C41 C42 C43 C44 -3.2(3) . . . . ?
C56 O15 C44 C45 -119.4(2) . . . . ?
C56 O15 C44 C43 63.8(3) . . . . ?
O14 C43 C44 O15 -3.8(3) . . . . ?
C42 C43 C44 O15 178.35(19) . . . . ?
O14 C43 C44 C45 179.43(19) . . . . ?
C42 C43 C44 C45 1.6(3) . . . . ?
O15 C44 C45 C40 -175.43(19) . . . . ?
C43 C44 C45 C40 1.5(3) . . . . ?
O15 C44 C45 C46 9.7(3) . . . . ?
C43 C44 C45 C46 -173.4(2) . . . . ?
C41 C40 C45 C44 -3.1(3) . . . . ?
C39 C40 C45 C44 177.16(19) . . . . ?
C41 C40 C45 C46 172.45(19) . . . . ?
C39 C40 C45 C46 -7.3(2) . . . . ?
C44 C45 C46 C47 61.4(3) . . . . ?
C40 C45 C46 C47 -113.7(2) . . . . ?
C44 C45 C46 C38 -174.9(2) . . . . ?
C40 C45 C46 C38 9.9(2) . . . . ?
C37 C38 C46 C45 -131.14(19) . . . . ?
C39 C38 C46 C45 -8.4(2) . . . . ?
C37 C38 C46 C47 -9.4(3) . . . . ?
C39 C38 C46 C47 113.32(19) . . . . ?
C45 C46 C47 C48 -143.1(2) . . . . ?
C38 C46 C47 C48 100.1(2) . . . . ?
C45 C46 C47 C52 40.1(3) . . . . ?
C38 C46 C47 C52 -76.7(3) . . . . ?
C52 C47 C48 C49 2.6(3) . . . . ?
C46 C47 C48 C49 -174.32(19) . . . . ?
C53 O18 C49 C50 172.89(19) . . . . ?
C53 O18 C49 C48 -6.1(3) . . . . ?
C47 C48 C49 O18 176.92(19) . . . . ?
C47 C48 C49 C50 -2.0(3) . . . . ?
C54 O17 C50 C49 -78.9(2) . . . . ?
C54 O17 C50 C51 102.1(2) . . . . ?
O18 C49 C50 O17 2.1(3) . . . . ?
C48 C49 C50 O17 -178.85(19) . . . . ?
O18 C49 C50 C51 -178.84(18) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C55 O16 C51 C52 -4.1(3) . . . . ?
C55 O16 C51 C50 176.36(18) . . . . ?
O17 C50 C51 O16 -0.3(3) . . . . ?
C49 C50 C51 O16 -179.36(19) . . . . ?
O17 C50 C51 C52 -179.84(19) . . . . ?
C49 C50 C51 C52 1.1(3) . . . . ?
C48 C47 C52 C51 -1.3(3) . . . . ?
C46 C47 C52 C51 175.59(19) . . . . ?
O16 C51 C52 C47 179.91(19) . . . . ?
C50 C51 C52 C47 -0.6(3) . . . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.050

