# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_thohe_sq
_database_code_depnum_ccdc_archive 'CCDC 2079529'
loop_
_audit_author_name
_audit_author_address
'Akihiro Tsurusaki'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-07 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         '3(C51 H34 O5), 3(C S2)'
_chemical_formula_sum            'C156 H102 O15 S6'
_chemical_formula_weight         2408.73

#==============================================================================

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

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

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

_cell_length_a                   14.695(3)
_cell_length_b                   20.709(4)
_cell_length_c                   22.202(4)
_cell_angle_alpha                79.292(4)
_cell_angle_beta                 80.514(4)
_cell_angle_gamma                89.184(5)
_cell_volume                     6547(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    13738
_cell_measurement_theta_min      3.0001
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

#==============================================================================

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            68195
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992

#==============================================================================
# REFINEMENT DATA

_reflns_number_total             29547
_reflns_number_gt                21867
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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)+(0.1255P)²+4.8350P] 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         29547
_refine_ls_number_parameters     1787
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2473
_refine_ls_wR_factor_gt          0.2288
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.073

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O6 O 0.42963(14) 0.64233(11) 0.67594(10) 0.0327(5) Uani 1 1 d . . . . .
H6 H 0.3815 0.6548 0.6964 0.049 Uiso 1 1 calc R U . . .
O5 O 0.11229(14) 0.71519(10) 0.66500(10) 0.0313(5) Uani 1 1 d . . . . .
O3 O 0.27296(16) 0.82393(11) 0.77149(10) 0.0378(5) Uani 1 1 d . . . . .
O4 O 0.23993(15) 0.68583(10) 0.70545(10) 0.0350(5) Uani 1 1 d . . . . .
O10 O 0.31672(14) 0.56432(11) 0.77574(10) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.1299(2) 0.77964(12) 0.79534(10) 0.0483(6) Uani 1 1 d . . . . .
C36 C 0.31121(18) 1.03224(13) 0.62229(12) 0.0220(5) Uani 1 1 d . . . . .
O11 O 0.05471(16) 0.75853(13) 0.93707(10) 0.0439(6) Uani 1 1 d . . . . .
H11A H 0.0558 0.7830 0.9022 0.066 Uiso 1 1 calc R U . . .
O8 O 0.58106(17) 0.69696(12) 0.76727(10) 0.0425(6) Uani 1 1 d . . . . .
C4 C 0.21323(17) 0.88928(12) 0.56461(12) 0.0209(5) Uani 1 1 d . . . . .
C77 C 0.53427(18) 0.46551(13) 0.63794(12) 0.0238(5) Uani 1 1 d . . . . .
C49 C 0.33326(17) 0.79708(12) 0.64823(11) 0.0182(5) Uani 1 1 d . . . . .
H49 H 0.3642 0.7703 0.6192 0.027 Uiso 1 1 calc R U . . .
H49A H 0.3452 0.7792 0.6902 0.027 Uiso 1 1 calc R U . . .
H49B H 0.3570 0.8424 0.6356 0.027 Uiso 1 1 calc R U . . .
C16 C 0.20781(17) 0.81222(13) 0.47338(12) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.16468(17) 0.87654(13) 0.46591(12) 0.0221(5) Uani 1 1 d . . . . .
O1 O 0.07980(17) 0.84355(11) 0.69001(12) 0.0444(6) Uani 1 1 d . . . . .
H1 H 0.0556 0.8065 0.7061 0.067 Uiso 1 1 calc R U . . .
C3 C 0.21827(18) 0.82216(13) 0.58124(12) 0.0227(5) Uani 1 1 d . . . . .
C26 C 0.17670(18) 0.91641(13) 0.50925(12) 0.0215(5) Uani 1 1 d . . . . .
C75 C 0.55881(19) 0.44251(14) 0.53324(13) 0.0270(6) Uani 1 1 d . . . . .
H75 H 0.5906 0.4519 0.4917 0.032 Uiso 1 1 calc R U . . .
C25 C 0.14475(19) 0.98260(13) 0.50054(13) 0.0251(5) Uani 1 1 d . . . . .
H25 H 0.1538 1.0094 0.5295 0.030 Uiso 1 1 calc R U . . .
C124 C 0.12296(18) 0.71045(14) 1.12969(13) 0.0250(5) Uani 1 1 d . . . . .
C38 C 0.22104(18) 1.07889(13) 0.71364(12) 0.0236(5) Uani 1 1 d . . . . .
O9 O 0.37714(18) 0.59194(14) 0.85392(11) 0.0498(6) Uani 1 1 d . . . . .
C6 C 0.21438(18) 0.91219(12) 0.66958(12) 0.0219(5) Uani 1 1 d . . . . .
C46 C 0.21236(18) 0.96097(13) 0.70807(12) 0.0226(5) Uani 1 1 d . . . . .
C76 C 0.57402(19) 0.48137(13) 0.57356(13) 0.0250(5) Uani 1 1 d . . . . .
H76 H 0.6117 0.5198 0.5588 0.030 Uiso 1 1 calc R U . . .
C28 C 0.34854(18) 0.99717(13) 0.52108(12) 0.0239(5) Uani 1 1 d . . . . .
H28 H 0.3381 0.9678 0.4946 0.029 Uiso 1 1 calc R U . . .
C1 C 0.17762(19) 0.84161(13) 0.69244(12) 0.0247(5) Uani 1 1 d . . . . .
C57 C 0.58980(19) 0.62706(14) 0.66941(13) 0.0258(6) Uani 1 1 d . . . . .
C114 C -0.03820(19) 0.67719(14) 1.13826(13) 0.0270(6) Uani 1 1 d . . . . .
C15 C 0.24149(18) 0.77965(13) 0.42175(13) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.22339(17) 0.78283(12) 0.53404(12) 0.0217(5) Uani 1 1 d . . . . .
C27 C 0.29686(18) 0.98878(13) 0.58322(12) 0.0219(5) Uani 1 1 d . . . . .
C18 C 0.10786(18) 0.90060(13) 0.41888(12) 0.0242(5) Uani 1 1 d . . . . .
C66 C 0.41918(19) 0.32745(14) 0.76038(14) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.23878(18) 0.93127(12) 0.60654(12) 0.0212(5) Uani 1 1 d . . . . .
C107 C -0.03354(19) 0.70520(15) 1.07354(13) 0.0290(6) Uani 1 1 d . . . . .
C37 C 0.25097(18) 1.02461(13) 0.68215(12) 0.0216(5) Uani 1 1 d . . . . .
C39 C 0.23092(19) 1.14571(13) 0.68379(13) 0.0251(5) Uani 1 1 d . . . . .
H39 H 0.2620 1.1564 0.6421 0.030 Uiso 1 1 calc R U . . .
C29 C 0.41186(19) 1.04647(14) 0.50007(13) 0.0267(6) Uani 1 1 d . . . . .
H29 H 0.4414 1.0535 0.4579 0.032 Uiso 1 1 calc R U . . .
C19 C 0.07199(18) 0.85962(14) 0.38364(13) 0.0266(6) Uani 1 1 d . . . . .
H19 H 0.0838 0.8139 0.3913 0.032 Uiso 1 1 calc R U . . .
C55 C 0.54613(18) 0.51073(13) 0.67817(13) 0.0245(5) Uani 1 1 d . . . . .
C67 C 0.44188(18) 0.39390(13) 0.72607(13) 0.0248(5) Uani 1 1 d . . . . .
C108 C 0.0344(2) 0.75066(15) 1.04606(13) 0.0299(6) Uani 1 1 d . . . . .
C50 C 0.19688(19) 0.72607(13) 0.67517(13) 0.0256(6) Uani 1 1 d . . . . .
C126 C 0.2240(2) 0.63509(14) 1.19190(13) 0.0276(6) Uani 1 1 d . . . . .
H126 H 0.1711 0.6122 1.2165 0.033 Uiso 1 1 calc R U . . .
C30 C 0.43506(19) 1.08813(13) 0.54019(14) 0.0265(6) Uani 1 1 d . . . . .
C96 C 0.6050(2) 0.74911(14) 0.63251(14) 0.0308(6) Uani 1 1 d . . . . .
H96 H 0.5478 0.7551 0.6578 0.037 Uiso 1 1 calc R U . . .
C9 C 0.27229(18) 0.68227(13) 0.49648(14) 0.0266(6) Uani 1 1 d . . . . .
H9 H 0.2867 0.6370 0.5053 0.032 Uiso 1 1 calc R U . . .
C88 C 0.72519(19) 0.67582(13) 0.59482(13) 0.0264(6) Uani 1 1 d . . . . .
C14 C 0.25889(19) 0.81264(15) 0.35885(13) 0.0283(6) Uani 1 1 d . . . . .
H14 H 0.2457 0.8581 0.3492 0.034 Uiso 1 1 calc R U . . .
C58 C 0.43665(18) 0.44619(14) 0.75958(13) 0.0263(6) Uani 1 1 d . . . . .
C125 C 0.21268(19) 0.69079(14) 1.14532(13) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.23320(18) 0.79623(12) 0.64776(12) 0.0225(5) Uani 1 1 d . . . . .
C115 C -0.12204(19) 0.64709(15) 1.17431(14) 0.0304(6) Uani 1 1 d . . . . .
H115 H -0.1705 0.6376 1.1536 0.036 Uiso 1 1 calc R U . . .
C10 C 0.26972(18) 0.71291(14) 0.43441(14) 0.0267(6) Uani 1 1 d . . . . .
C91 C 0.8624(2) 0.77838(15) 0.45088(15) 0.0336(7) Uani 1 1 d . . . . .
H91 H 0.9040 0.7728 0.4147 0.040 Uiso 1 1 calc R U . . .
C35 C 0.38819(18) 1.07939(13) 0.60228(13) 0.0248(5) Uani 1 1 d . . . . .
O7 O 0.43426(17) 0.72272(12) 0.75876(14) 0.0546(7) Uani 1 1 d . . . . .
C73 C 0.4766(2) 0.35088(15) 0.50760(14) 0.0318(6) Uani 1 1 d . . . . .
H73 H 0.5111 0.3584 0.4667 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2941(2) 0.78056(17) 0.31174(14) 0.0343(7) Uani 1 1 d . . . . .
H13 H 0.3051 0.8040 0.2701 0.041 Uiso 1 1 calc R U . . .
C8 C 0.25460(18) 0.71613(13) 0.54401(13) 0.0251(5) Uani 1 1 d . . . . .
H8 H 0.2630 0.6953 0.5846 0.030 Uiso 1 1 calc R U . . .
O13 O 0.06420(18) 0.88922(12) 1.02068(13) 0.0495(6) Uani 1 1 d . . . . .
C43 C 0.1695(2) 1.06562(14) 0.77477(13) 0.0277(6) Uani 1 1 d . . . . .
C59 C 0.38912(19) 0.43383(15) 0.82285(13) 0.0289(6) Uani 1 1 d . . . . .
H59 H 0.3815 0.4690 0.8452 0.035 Uiso 1 1 calc R U . . .
C101 C 0.3870(2) 0.57546(15) 0.80415(14) 0.0319(6) Uani 1 1 d . . . . .
C56 C 0.61478(18) 0.56566(13) 0.65815(12) 0.0233(5) Uani 1 1 d . . . . .
C121 C 0.0827(2) 0.70109(14) 1.27018(14) 0.0297(6) Uani 1 1 d . . . . .
H121 H 0.1379 0.7235 1.2486 0.036 Uiso 1 1 calc R U . . .
C31 C 0.50842(19) 1.13426(15) 0.51938(15) 0.0319(6) Uani 1 1 d . . . . .
H31 H 0.5366 1.1418 0.4769 0.038 Uiso 1 1 calc R U . . .
C87 C 0.76660(19) 0.61168(14) 0.60290(13) 0.0257(6) Uani 1 1 d . . . . .
C123 C 0.03694(18) 0.68695(13) 1.16852(13) 0.0246(5) Uani 1 1 d . . . . .
C21 C 0.0001(2) 0.95136(16) 0.32719(14) 0.0332(7) Uani 1 1 d . . . . .
H21 H -0.0329 0.9689 0.2946 0.040 Uiso 1 1 calc R U . . .
C79 C 0.7459(2) 0.49190(14) 0.63314(13) 0.0276(6) Uani 1 1 d . . . . .
H79 H 0.7066 0.4549 0.6511 0.033 Uiso 1 1 calc R U . . .
O12 O 0.10710(19) 0.88465(14) 0.91954(13) 0.0581(7) Uani 1 1 d . . . . .
C52 C 0.49966(19) 0.63191(14) 0.71345(14) 0.0273(6) Uani 1 1 d . . . . .
C69 C 0.44977(19) 0.37378(14) 0.61455(13) 0.0272(6) Uani 1 1 d . . . . .
C24 C 0.10205(19) 1.00778(14) 0.45213(13) 0.0269(6) Uani 1 1 d . . . . .
H24 H 0.0857 1.0528 0.4458 0.032 Uiso 1 1 calc R U . . .
C118 C -0.0804(2) 0.63894(15) 1.33539(14) 0.0346(7) Uani 1 1 d . . . . .
H118 H -0.1362 0.6183 1.3580 0.042 Uiso 1 1 calc R U . . .
C70 C 0.3747(2) 0.32808(14) 0.62787(14) 0.0309(6) Uani 1 1 d . . . . .
H70 H 0.3380 0.3204 0.6680 0.037 Uiso 1 1 calc R U . . .
C117 C -0.0638(2) 0.64820(14) 1.26969(13) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.4255(2) 1.11257(14) 0.64311(15) 0.0293(6) Uani 1 1 d . . . . .
H34 H 0.3988 1.1053 0.6858 0.035 Uiso 1 1 calc R U . . .
C97 C 0.64063(19) 0.68369(14) 0.63388(13) 0.0273(6) Uani 1 1 d . . . . .
C133 C 0.11902(19) 0.74954(15) 1.07090(13) 0.0282(6) Uani 1 1 d . . . . .
C81 C 0.8985(2) 0.53654(15) 0.58818(14) 0.0320(6) Uani 1 1 d . . . . .
C54 C 0.48500(19) 0.50733(14) 0.73277(13) 0.0258(6) Uani 1 1 d . . . . .
C45 C 0.1624(2) 0.94999(14) 0.77035(12) 0.0269(6) Uani 1 1 d . . . . .
H45 H 0.1411 0.9068 0.7895 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0202(2) 0.88476(15) 0.33836(14) 0.0305(6) Uani 1 1 d . . . . .
H20 H -0.0019 0.8564 0.3147 0.037 Uiso 1 1 calc R U . . .
C93 C 0.7746(2) 0.84908(15) 0.50889(15) 0.0337(7) Uani 1 1 d . . . . .
H93 H 0.7572 0.8923 0.5143 0.040 Uiso 1 1 calc R U . . .
C78 C 0.70859(19) 0.55631(14) 0.62970(13) 0.0258(6) Uani 1 1 d . . . . .
C44 C 0.1446(2) 0.99929(14) 0.80270(13) 0.0303(6) Uani 1 1 d . . . . .
H44 H 0.1150 0.9895 0.8448 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1965(2) 1.19553(14) 0.71394(14) 0.0298(6) Uani 1 1 d . . . . .
H40 H 0.2038 1.2398 0.6926 0.036 Uiso 1 1 calc R U . . .
O14 O -0.1132(2) 0.91503(17) 0.92649(14) 0.0677(8) Uani 1 1 d . . . . .
C90 C 0.8253(2) 0.72478(15) 0.49342(14) 0.0303(6) Uani 1 1 d . . . . .
H90 H 0.8421 0.6820 0.4862 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3036(2) 0.68076(15) 0.38381(15) 0.0313(6) Uani 1 1 d . . . . .
H11 H 0.3189 0.6356 0.3920 0.038 Uiso 1 1 calc R U . . .
C80 C 0.8362(2) 0.48206(14) 0.61143(14) 0.0305(6) Uani 1 1 d . . . . .
H80 H 0.8579 0.4386 0.6118 0.037 Uiso 1 1 calc R U . . .
C53 C 0.48155(19) 0.56635(14) 0.76540(13) 0.0279(6) Uani 1 1 d . . . . .
C116 C -0.1336(2) 0.63195(14) 1.23678(14) 0.0309(6) Uani 1 1 d . . . . .
H116 H -0.1888 0.6102 1.2593 0.037 Uiso 1 1 calc R U . . .
C60 C 0.35515(19) 0.37381(15) 0.85123(13) 0.0310(6) Uani 1 1 d . . . . .
H60 H 0.3193 0.3685 0.8916 0.037 Uiso 1 1 calc R U . . .
C68 C 0.47668(18) 0.40968(13) 0.65978(13) 0.0241(5) Uani 1 1 d . . . . .
C95 C 0.6508(2) 0.80191(15) 0.59629(15) 0.0325(6) Uani 1 1 d . . . . .
H95 H 0.6292 0.8447 0.6000 0.039 Uiso 1 1 calc R U . . .
C129 C 0.3818(2) 0.70061(17) 1.12157(15) 0.0358(7) Uani 1 1 d . . . . .
H129 H 0.4357 0.7235 1.0985 0.043 Uiso 1 1 calc R U . . .
C42 C 0.1375(2) 1.11762(15) 0.80487(14) 0.0347(7) Uani 1 1 d . . . . .
H42 H 0.1059 1.1079 0.8465 0.042 Uiso 1 1 calc R U . . .
C71 C 0.3548(2) 0.29502(15) 0.58369(15) 0.0359(7) Uani 1 1 d . . . . .
H71 H 0.3037 0.2651 0.5935 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5002(2) 1.15551(15) 0.62202(16) 0.0339(7) Uani 1 1 d . . . . .
H33 H 0.5248 1.1764 0.6506 0.041 Uiso 1 1 calc R U . . .
C120 C 0.0647(2) 0.69224(15) 1.33358(14) 0.0317(6) Uani 1 1 d . . . . .
H120 H 0.1075 0.7083 1.3552 0.038 Uiso 1 1 calc R U . . .
C122 C 0.02068(19) 0.67758(13) 1.23558(13) 0.0249(5) Uani 1 1 d . . . . .
C127 C 0.3109(2) 0.61401(16) 1.20170(14) 0.0314(6) Uani 1 1 d . . . . .
H127 H 0.3171 0.5761 1.2322 0.038 Uiso 1 1 calc R U . . .
C128 C 0.3898(2) 0.64804(17) 1.16701(15) 0.0355(7) Uani 1 1 d . . . . .
H128 H 0.4491 0.6343 1.1753 0.043 Uiso 1 1 calc R U . . .
C131 C 0.2849(2) 0.76820(16) 1.05389(15) 0.0365(7) Uani 1 1 d . . . . .
H131 H 0.3379 0.7923 1.0307 0.044 Uiso 1 1 calc R U . . .
C61 C 0.37159(19) 0.31863(15) 0.82228(14) 0.0296(6) Uani 1 1 d . . . . .
C32 C 0.5396(2) 1.16834(15) 0.55926(16) 0.0346(7) Uani 1 1 d . . . . .
H32 H 0.5876 1.2004 0.5444 0.042 Uiso 1 1 calc R U . . .
C23 C 0.08120(19) 0.96720(14) 0.41033(13) 0.0266(6) Uani 1 1 d . . . . .
C74 C 0.4964(2) 0.38819(14) 0.55188(13) 0.0283(6) Uani 1 1 d . . . . .
C94 C 0.7311(2) 0.79491(14) 0.55238(14) 0.0302(6) Uani 1 1 d . . . . .
C132 C 0.2028(2) 0.77901(16) 1.03457(15) 0.0352(7) Uani 1 1 d . . . . .
H132 H 0.2004 0.8070 0.9958 0.042 Uiso 1 1 calc R U . . .
C65 C 0.4504(2) 0.27065(15) 0.73784(14) 0.0327(6) Uani 1 1 d . . . . .
H65 H 0.4864 0.2752 0.6976 0.039 Uiso 1 1 calc R U . . .
C92 C 0.8379(2) 0.84200(15) 0.46153(16) 0.0357(7) Uani 1 1 d . . . . .
H92 H 0.8671 0.8796 0.4345 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1507(2) 1.18178(15) 0.77563(15) 0.0342(7) Uani 1 1 d . . . . .
H41 H 0.1293 1.2164 0.7967 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1905(2) 0.81166(14) 0.75923(14) 0.0332(7) Uani 1 1 d . . . . .
C85 C 0.9323(2) 0.65254(15) 0.57643(15) 0.0331(6) Uani 1 1 d . . . . .
H85 H 0.9131 0.6954 0.5817 0.040 Uiso 1 1 calc R U . . .
C62 C 0.3478(2) 0.25507(16) 0.85759(16) 0.0390(7) Uani 1 1 d . . . . .
H62 H 0.3130 0.2499 0.8983 0.047 Uiso 1 1 calc R U . . .
C89 C 0.76302(19) 0.73106(14) 0.54759(14) 0.0281(6) Uani 1 1 d . . . . .
C100 C 0.5529(2) 0.55668(16) 0.80888(14) 0.0322(6) Uani 1 1 d . . . . .
H100 H 0.5464 0.5911 0.8341 0.048 Uiso 1 1 calc R U . . .
H101 H 0.6150 0.5593 0.7843 0.048 Uiso 1 1 calc R U . . .
H102 H 0.5431 0.5135 0.8361 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3143(2) 0.71376(17) 0.32415(15) 0.0352(7) Uani 1 1 d . . . . .
H12 H 0.3354 0.6914 0.2909 0.042 Uiso 1 1 calc R U . . .
O15 O -0.08282(19) 0.82999(17) 0.87944(12) 0.0603(8) Uani 1 1 d . . . . .
C130 C 0.2940(2) 0.72170(15) 1.10809(14) 0.0301(6) Uani 1 1 d . . . . .
C119 C -0.0162(2) 0.65966(16) 1.36695(14) 0.0366(7) Uani 1 1 d . . . . .
H119 H -0.0268 0.6519 1.4111 0.044 Uiso 1 1 calc R U . . .
C103 C 0.0195(2) 0.79415(17) 0.98521(14) 0.0358(7) Uani 1 1 d . . . . .
C63 C 0.3761(3) 0.20045(17) 0.83184(16) 0.0440(8) Uani 1 1 d . . . . .
H63 H 0.3588 0.1576 0.8544 0.053 Uiso 1 1 calc R U . . .
C106 C -0.1052(2) 0.69135(18) 1.03701(14) 0.0354(7) Uani 1 1 d . . . . .
C104 C -0.0901(2) 0.80894(18) 0.98940(14) 0.0389(7) Uani 1 1 d . . . . .
C22 C 0.0284(2) 0.99169(15) 0.36366(14) 0.0315(6) Uani 1 1 d . . . . .
H22 H 0.0122 1.0367 0.3573 0.038 Uiso 1 1 calc R U . . .
C72 C 0.4079(2) 0.30428(16) 0.52424(15) 0.0363(7) Uani 1 1 d . . . . .
H72 H 0.3961 0.2781 0.4954 0.044 Uiso 1 1 calc R U . . .
C86 C 0.86536(19) 0.60120(14) 0.58778(14) 0.0296(6) Uani 1 1 d . . . . .
C84 C 1.0244(2) 0.64173(16) 0.55792(17) 0.0386(7) Uani 1 1 d . . . . .
H84 H 1.0675 0.6774 0.5486 0.046 Uiso 1 1 calc R U . . .
C83 C 1.0548(2) 0.57883(17) 0.55281(18) 0.0420(8) Uani 1 1 d . . . . .
H83 H 1.1179 0.5720 0.5379 0.050 Uiso 1 1 calc R U . . .
C105 C -0.1389(2) 0.74233(19) 0.99852(14) 0.0390(8) Uani 1 1 d . . . . .
C111 C -0.1287(2) 0.84233(18) 1.04290(15) 0.0394(7) Uani 1 1 d . . . . .
H109 H -0.1945 0.8505 1.0426 0.059 Uiso 1 1 calc R U . . .
H110 H -0.0958 0.8842 1.0386 0.059 Uiso 1 1 calc R U . . .
H111 H -0.1208 0.8139 1.0822 0.059 Uiso 1 1 calc R U . . .
C98 C 0.5001(2) 0.68947(16) 0.74899(16) 0.0369(7) Uani 1 1 d . . . . .
C64 C 0.4305(2) 0.20862(16) 0.77232(15) 0.0394(7) Uani 1 1 d . . . . .
H64 H 0.4534 0.1712 0.7560 0.047 Uiso 1 1 calc R U . . .
C51 C 0.0730(2) 0.65122(16) 0.69636(17) 0.0409(8) Uani 1 1 d . . . . .
H51 H 0.1074 0.6166 0.6783 0.061 Uiso 1 1 calc R U . . .
H51A H 0.0082 0.6489 0.6912 0.061 Uiso 1 1 calc R U . . .
H51B H 0.0768 0.6451 0.7407 0.061 Uiso 1 1 calc R U . . .
C82 C 0.9939(2) 0.52661(16) 0.56919(16) 0.0377(7) Uani 1 1 d . . . . .
H82 H 1.0157 0.4834 0.5678 0.045 Uiso 1 1 calc R U . . .
C109 C 0.0691(2) 0.86089(17) 0.97147(16) 0.0408(8) Uani 1 1 d . . . . .
C112 C -0.0980(3) 0.8585(3) 0.92837(17) 0.0519(10) Uani 1 1 d . . . . .
C102 C 0.2261(2) 0.5667(2) 0.81243(17) 0.0495(9) Uani 1 1 d . . . . .
H103 H 0.2224 0.5352 0.8516 0.074 Uiso 1 1 calc R U . . .
H104 H 0.1791 0.5554 0.7893 0.074 Uiso 1 1 calc R U . . .
H105 H 0.2154 0.6111 0.8212 0.074 Uiso 1 1 calc R U . . .
C48 C 0.2878(3) 0.7956(2) 0.83411(16) 0.0563(11) Uani 1 1 d . . . . .
H48 H 0.2424 0.8129 0.8644 0.084 Uiso 1 1 calc R U . . .
H48A H 0.3502 0.8072 0.8393 0.084 Uiso 1 1 calc R U . . .
H48B H 0.2810 0.7477 0.8408 0.084 Uiso 1 1 calc R U . . .
C99 C 0.5863(3) 0.7544(2) 0.7954(2) 0.0640(12) Uani 1 1 d . . . . .
H99 H 0.5825 0.7942 0.7643 0.096 Uiso 1 1 calc R U . . .
H99A H 0.6449 0.7547 0.8110 0.096 Uiso 1 1 calc R U . . .
H99B H 0.5349 0.7531 0.8300 0.096 Uiso 1 1 calc R U . . .
C110 C 0.1107(4) 0.9527(2) 1.0104(3) 0.0748(14) Uani 1 1 d . . . . .
H106 H 0.1776 0.9470 1.0015 0.112 Uiso 1 1 calc R U . . .
H107 H 0.0954 0.9722 1.0478 0.112 Uiso 1 1 calc R U . . .
H108 H 0.0906 0.9818 0.9751 0.112 Uiso 1 1 calc R U . . .
C113 C -0.0889(4) 0.8760(3) 0.8211(2) 0.0869(18) Uani 1 1 d . . . . .
H112 H -0.1497 0.8963 0.8241 0.130 Uiso 1 1 calc R U . . .
H113 H -0.0800 0.8521 0.7864 0.130 Uiso 1 1 calc R U . . .
H114 H -0.0409 0.9103 0.8139 0.130 Uiso 1 1 calc R U . . .
C134 C -0.2232(12) 0.7416(7) 0.9766(7) 0.031(2) Uani 0.58(2) 1 d . U P A 1
C135 C -0.2781(10) 0.7956(7) 0.9547(7) 0.040(2) Uani 0.58(2) 1 d . U P A 1
H135 H -0.2535 0.8390 0.9483 0.048 Uiso 0.58(2) 1 calc R U P A 1
C136 C -0.3639(8) 0.7868(8) 0.9428(5) 0.046(3) Uani 0.58(2) 1 d . U P A 1
H136 H -0.3949 0.8239 0.9242 0.056 Uiso 0.58(2) 1 calc R U P A 1
C137 C -0.4087(9) 0.7262(8) 0.9565(6) 0.044(3) Uani 0.58(2) 1 d . U P A 1
C138 C -0.5032(8) 0.7199(8) 0.9525(5) 0.053(3) Uani 0.58(2) 1 d . U P A 1
H138 H -0.5350 0.7576 0.9359 0.064 Uiso 0.58(2) 1 calc R U P A 1
C139 C -0.5492(12) 0.6623(10) 0.9715(6) 0.062(3) Uani 0.58(2) 1 d . U P A 1
H139 H -0.6121 0.6599 0.9667 0.074 Uiso 0.58(2) 1 calc R U P A 1
C140 C -0.5083(10) 0.6076(9) 0.9971(6) 0.058(3) Uani 0.58(2) 1 d . U P A 1
H140 H -0.5428 0.5678 1.0121 0.069 Uiso 0.58(2) 1 calc R U P A 1
C141 C -0.4112(10) 0.6104(8) 1.0015(6) 0.047(3) Uani 0.58(2) 1 d . U P A 1
H141 H -0.3813 0.5724 1.0194 0.056 Uiso 0.58(2) 1 calc R U P A 1
C142 C -0.3614(9) 0.6705(8) 0.9788(5) 0.040(2) Uani 0.58(2) 1 d . U P A 1
C143 C -0.2633(10) 0.6780(8) 0.9830(6) 0.034(3) Uani 0.58(2) 1 d . U P A 1
C144 C -0.2058(11) 0.6221(7) 0.9992(7) 0.033(3) Uani 0.58(2) 1 d . U P A 1
C145 C -0.2127(8) 0.5571(7) 0.9814(5) 0.033(2) Uani 0.58(2) 1 d . U P A 1
C146 C -0.2583(8) 0.5473(7) 0.9330(6) 0.044(2) Uani 0.58(2) 1 d . U P A 1
H146 H -0.2849 0.5840 0.9101 0.052 Uiso 0.58(2) 1 calc R U P A 1
C147 C -0.2659(8) 0.4859(8) 0.9175(6) 0.052(3) Uani 0.58(2) 1 d . U P A 1
H147 H -0.2994 0.4805 0.8856 0.062 Uiso 0.58(2) 1 calc R U P A 1
C148 C -0.2229(8) 0.4309(7) 0.9500(6) 0.046(3) Uani 0.58(2) 1 d . U P A 1
H148 H -0.2308 0.3882 0.9415 0.055 Uiso 0.58(2) 1 calc R U P A 1
C149 C -0.1701(9) 0.4397(6) 0.9937(6) 0.045(3) Uani 0.58(2) 1 d . U P A 1
H149 H -0.1390 0.4037 1.0141 0.054 Uiso 0.58(2) 1 calc R U P A 1
C150 C -0.1626(10) 0.5035(7) 1.0079(6) 0.037(3) Uani 0.58(2) 1 d . U P A 1
C151 C -0.0977(10) 0.5160(7) 1.0458(6) 0.041(3) Uani 0.58(2) 1 d . U P A 1
H151 H -0.0647 0.4804 1.0652 0.049 Uiso 0.58(2) 1 calc R U P A 1
C152 C -0.0830(13) 0.5746(11) 1.0543(7) 0.035(3) Uani 0.58(2) 1 d . U P A 1
H152 H -0.0360 0.5809 1.0774 0.042 Uiso 0.58(2) 1 calc R U P A 1
C153 C -0.1336(17) 0.6311(10) 1.0307(10) 0.036(4) Uani 0.58(2) 1 d . U P A 1
C154 C -0.2263(16) 0.7202(9) 0.9793(11) 0.028(3) Uani 0.42(2) 1 d . U P A 2
C155 C -0.2775(17) 0.7722(9) 0.9560(11) 0.045(4) Uani 0.42(2) 1 d . U P A 2
H155 H -0.2523 0.8156 0.9461 0.054 Uiso 0.42(2) 1 calc R U P A 2
C156 C -0.3692(15) 0.7597(10) 0.9468(9) 0.050(4) Uani 0.42(2) 1 d . U P A 2
H156 H -0.4039 0.7952 0.9291 0.060 Uiso 0.42(2) 1 calc R U P A 2
C157 C -0.4081(12) 0.6984(10) 0.9627(7) 0.039(3) Uani 0.42(2) 1 d . U P A 2
C158 C -0.5032(12) 0.6883(11) 0.9579(8) 0.049(3) Uani 0.42(2) 1 d . U P A 2
H158 H -0.5353 0.7242 0.9381 0.059 Uiso 0.42(2) 1 calc R U P A 2
C159 C -0.5475(14) 0.6326(10) 0.9792(9) 0.047(4) Uani 0.42(2) 1 d . U P A 2
H159 H -0.6105 0.6271 0.9759 0.057 Uiso 0.42(2) 1 calc R U P A 2
C160 C -0.4955(10) 0.5797(10) 1.0082(8) 0.043(3) Uani 0.42(2) 1 d . U P A 2
H160 H -0.5265 0.5388 1.0252 0.052 Uiso 0.42(2) 1 calc R U P A 2
C161 C -0.4057(14) 0.5847(9) 1.0126(9) 0.042(3) Uani 0.42(2) 1 d . U P A 2
H161 H -0.3757 0.5481 1.0330 0.050 Uiso 0.42(2) 1 calc R U P A 2
C162 C -0.3557(12) 0.6440(9) 0.9870(8) 0.035(3) Uani 0.42(2) 1 d . U P A 2
C163 C -0.2560(12) 0.6548(9) 0.9889(9) 0.026(3) Uani 0.42(2) 1 d . U P A 2
C164 C -0.1975(14) 0.6009(9) 1.0068(10) 0.028(3) Uani 0.42(2) 1 d . U P A -2
C165 C -0.1987(11) 0.5352(9) 0.9932(8) 0.034(3) Uani 0.42(2) 1 d . U P A -2
C166 C -0.2534(13) 0.5211(9) 0.9467(9) 0.047(4) Uani 0.42(2) 1 d . U P A -2
H166 H -0.2878 0.5545 0.9255 0.056 Uiso 0.42(2) 1 calc R U P A -2
C167 C -0.2529(10) 0.4586(10) 0.9353(8) 0.040(3) Uani 0.42(2) 1 d . U P A -2
H167 H -0.2848 0.4489 0.9041 0.048 Uiso 0.42(2) 1 calc R U P A -2
C168 C -0.2048(12) 0.4072(10) 0.9697(9) 0.054(4) Uani 0.42(2) 1 d . U P A -2
H168 H -0.2102 0.3634 0.9633 0.065 Uiso 0.42(2) 1 calc R U P A -2
C169 C -0.1541(14) 0.4192(10) 1.0096(10) 0.052(4) Uani 0.42(2) 1 d . U P A -2
H169 H -0.1212 0.3848 1.0306 0.062 Uiso 0.42(2) 1 calc R U P A -2
C170 C -0.1481(14) 0.4854(10) 1.0217(9) 0.036(4) Uani 0.42(2) 1 d . U P A -2
C171 C -0.0852(12) 0.5012(8) 1.0590(8) 0.027(3) Uani 0.42(2) 1 d . U P A -2
H171 H -0.0517 0.4668 1.0795 0.033 Uiso 0.42(2) 1 calc R U P A -2
C172 C -0.0704(15) 0.5662(13) 1.0668(9) 0.024(3) Uani 0.42(2) 1 d . U P A -2
H172 H -0.0243 0.5759 1.0893 0.028 Uiso 0.42(2) 1 calc R U P A -2
C173 C -0.1268(19) 0.6174(12) 1.0397(11) 0.022(3) Uani 0.42(2) 1 d . U P A -2
S1 S 0.76004(6) 0.54410(5) 0.46229(4) 0.0475(2) Uani 1 1 d . . . . .
S2 S 0.71301(7) 0.47810(5) 0.35605(4) 0.0506(2) Uani 1 1 d . . . . .
C174 C 0.7372(2) 0.51146(18) 0.40881(17) 0.0444(8) Uani 1 1 d . . . . .
S3 S 0.47055(11) 0.91682(8) 0.68988(8) 0.0953(5) Uani 1 1 d . . . . .
S4 S 0.65371(15) 0.99651(12) 0.64712(8) 0.1234(8) Uani 1 1 d . . . . .
C175 C 0.5616(4) 0.9563(3) 0.6708(2) 0.0739(13) Uani 1 1 d . . . . .
S5 S 0.13874(17) 0.86994(9) 0.17013(9) 0.1148(6) Uani 1 1 d . . . . .
S6 S 0.23679(18) 0.96602(11) 0.22740(11) 0.1265(7) Uani 1 1 d . . . . .
C176 C 0.1880(5) 0.9193(3) 0.1953(3) 0.0923(18) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
O6 C52 1.417(4) . ?
O5 C50 1.329(3) . ?
O5 C51 1.456(3) . ?
O3 C47 1.323(4) . ?
O3 C48 1.455(4) . ?
O4 C50 1.210(3) . ?
O10 C101 1.339(4) . ?
O10 C102 1.447(4) . ?
O2 C47 1.208(4) . ?
C36 C27 1.401(4) . ?
C36 C37 1.454(4) . ?
C36 C35 1.461(4) . ?
O11 C103 1.433(4) . ?
O8 C98 1.339(4) . ?
O8 C99 1.451(4) . ?
C4 C3 1.374(4) . ?
C4 C26 1.437(4) . ?
C4 C5 1.480(4) . ?
C77 C68 1.405(4) . ?
C77 C76 1.431(4) . ?
C77 C55 1.439(4) . ?
C49 C2 1.473(4) . ?
C16 C7 1.425(4) . ?
C16 C15 1.451(4) . ?
C16 C17 1.460(4) . ?
C17 C26 1.412(4) . ?
C17 C18 1.455(4) . ?
O1 C1 1.447(4) . ?
C3 C7 1.434(4) . ?
C3 C2 1.525(4) . ?
C26 C25 1.432(4) . ?
C75 C76 1.356(4) . ?
C75 C74 1.418(4) . ?
C25 C24 1.351(4) . ?
C124 C133 1.412(4) . ?
C124 C123 1.442(4) . ?
C124 C125 1.452(4) . ?
C38 C39 1.417(4) . ?
C38 C43 1.421(4) . ?
C38 C37 1.457(4) . ?
O9 C101 1.202(4) . ?
C6 C5 1.370(4) . ?
C6 C46 1.437(4) . ?
C6 C1 1.530(4) . ?
C46 C37 1.422(4) . ?
C46 C45 1.434(4) . ?
C28 C29 1.354(4) . ?
C28 C27 1.442(4) . ?
C1 C47 1.538(4) . ?
C1 C2 1.610(4) . ?
C57 C56 1.374(4) . ?
C57 C97 1.429(4) . ?
C57 C52 1.525(4) . ?
C114 C123 1.419(4) . ?
C114 C115 1.435(4) . ?
C114 C107 1.437(4) . ?
C15 C14 1.419(4) . ?
C15 C10 1.428(4) . ?
C7 C8 1.438(4) . ?
C27 C5 1.438(3) . ?
C18 C23 1.416(4) . ?
C18 C19 1.416(4) . ?
C66 C65 1.404(4) . ?
C66 C61 1.416(4) . ?
C66 C67 1.458(4) . ?
C107 C108 1.367(4) . ?
C107 C106 1.492(4) . ?
C39 C40 1.378(4) . ?
C29 C30 1.431(4) . ?
C19 C20 1.381(4) . ?
C55 C54 1.376(4) . ?
C55 C56 1.485(4) . ?
C67 C58 1.418(4) . ?
C67 C68 1.453(4) . ?
C108 C133 1.439(4) . ?
C108 C103 1.525(4) . ?
C50 C2 1.534(4) . ?
C126 C127 1.381(4) . ?
C126 C125 1.427(4) . ?
C30 C31 1.410(4) . ?
C30 C35 1.416(4) . ?
C96 C95 1.346(4) . ?
C96 C97 1.443(4) . ?
C9 C8 1.361(4) . ?
C9 C10 1.412(4) . ?
C88 C97 1.419(4) . ?
C88 C87 1.446(4) . ?
C88 C89 1.448(4) . ?
C14 C13 1.369(4) . ?
C58 C54 1.438(4) . ?
C58 C59 1.440(4) . ?
C125 C130 1.421(4) . ?
C115 C116 1.347(4) . ?
C10 C11 1.427(4) . ?
C91 C90 1.371(4) . ?
C91 C92 1.413(4) . ?
C35 C34 1.414(4) . ?
O7 C98 1.194(4) . ?
C73 C72 1.364(4) . ?
C73 C74 1.425(4) . ?
C13 C12 1.397(5) . ?
O13 C109 1.325(5) . ?
O13 C110 1.454(5) . ?
C43 C42 1.406(4) . ?
C43 C44 1.424(4) . ?
C59 C60 1.347(4) . ?
C101 C53 1.538(4) . ?
C56 C78 1.445(4) . ?
C121 C120 1.367(4) . ?
C121 C122 1.428(4) . ?
C31 C32 1.367(4) . ?
C87 C78 1.415(4) . ?
C87 C86 1.457(4) . ?
C123 C122 1.445(4) . ?
C21 C22 1.378(4) . ?
C21 C20 1.392(4) . ?
C79 C80 1.361(4) . ?
C79 C78 1.428(4) . ?
O12 C109 1.212(4) . ?
C52 C98 1.548(4) . ?
C52 C53 1.604(4) . ?
C69 C70 1.420(4) . ?
C69 C74 1.425(4) . ?
C69 C68 1.461(4) . ?
C24 C23 1.432(4) . ?
C118 C119 1.381(5) . ?
C118 C117 1.416(4) . ?
C70 C71 1.366(4) . ?
C117 C122 1.423(4) . ?
C117 C116 1.431(4) . ?
C34 C33 1.385(4) . ?
C133 C132 1.431(4) . ?
C81 C86 1.417(4) . ?
C81 C82 1.420(4) . ?
C81 C80 1.427(4) . ?
C54 C53 1.529(4) . ?
C45 C44 1.353(4) . ?
C93 C92 1.313(5) . ?
C93 C94 1.419(4) . ?
C40 C41 1.402(4) . ?
O14 C112 1.183(5) . ?
C90 C89 1.412(4) . ?
C11 C12 1.358(5) . ?
C53 C100 1.525(4) . ?
C60 C61 1.411(4) . ?
C95 C94 1.425(4) . ?
C129 C128 1.358(5) . ?
C129 C130 1.417(4) . ?
C42 C41 1.367(4) . ?
C71 C72 1.400(5) . ?
C33 C32 1.396(5) . ?
C120 C119 1.401(5) . ?
C127 C128 1.401(5) . ?
C131 C132 1.349(4) . ?
C131 C130 1.418(4) . ?
C61 C62 1.417(4) . ?
C23 C22 1.411(4) . ?
C94 C89 1.414(4) . ?
C65 C64 1.376(4) . ?
C85 C84 1.376(4) . ?
C85 C86 1.418(4) . ?
C62 C63 1.389(5) . ?
O15 C112 1.317(5) . ?
O15 C113 1.474(5) . ?
C103 C109 1.527(5) . ?
C103 C104 1.627(4) . ?
C63 C64 1.409(5) . ?
C106 C153 1.36(2) . ?
C106 C105 1.371(5) . ?
C106 C173 1.56(2) . ?
C104 C111 1.511(5) . ?
C104 C105 1.528(5) . ?
C104 C112 1.560(5) . ?
C84 C83 1.389(5) . ?
C83 C82 1.370(5) . ?
C105 C134 1.404(18) . ?
C105 C154 1.52(2) . ?
C134 C143 1.423(13) . ?
C134 C135 1.429(17) . ?
C135 C136 1.352(19) . ?
C136 C137 1.385(13) . ?
C137 C142 1.392(14) . ?
C137 C138 1.415(17) . ?
C138 C139 1.342(15) . ?
C139 C140 1.349(18) . ?
C140 C141 1.449(19) . ?
C141 C142 1.418(14) . ?
C142 C143 1.471(19) . ?
C143 C144 1.450(14) . ?
C144 C153 1.40(3) . ?
C144 C145 1.481(15) . ?
C145 C146 1.400(16) . ?
C145 C150 1.415(13) . ?
C146 C147 1.389(14) . ?
C147 C148 1.429(15) . ?
C148 C149 1.377(16) . ?
C149 C150 1.423(16) . ?
C150 C151 1.428(19) . ?
C151 C152 1.29(2) . ?
C152 C153 1.44(2) . ?
C154 C155 1.38(3) . ?
C154 C163 1.396(16) . ?
C155 C156 1.43(3) . ?
C156 C157 1.361(18) . ?
C157 C162 1.427(18) . ?
C157 C158 1.44(2) . ?
C158 C159 1.304(19) . ?
C159 C160 1.44(2) . ?
C160 C161 1.35(2) . ?
C161 C162 1.415(19) . ?
C162 C163 1.49(2) . ?
C163 C164 1.437(18) . ?
C164 C173 1.44(3) . ?
C164 C165 1.45(2) . ?
C165 C170 1.381(18) . ?
C165 C166 1.48(2) . ?
C166 C167 1.36(2) . ?
C167 C168 1.439(19) . ?
C168 C169 1.31(2) . ?
C169 C170 1.45(3) . ?
C170 C171 1.42(3) . ?
C171 C172 1.41(3) . ?
C172 C173 1.44(3) . ?
S1 C174 1.554(4) . ?
S2 C174 1.556(4) . ?
S3 C175 1.535(6) . ?
S4 C175 1.561(6) . ?
S5 C176 1.500(6) . ?
S6 C176 1.549(6) . ?

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
C50 O5 C51 114.1(2) . . ?
C47 O3 C48 114.8(3) . . ?
C101 O10 C102 114.8(3) . . ?
C27 C36 C37 117.1(2) . . ?
C27 C36 C35 118.6(2) . . ?
C37 C36 C35 124.2(2) . . ?
C98 O8 C99 113.8(3) . . ?
C3 C4 C26 118.9(2) . . ?
C3 C4 C5 119.1(2) . . ?
C26 C4 C5 121.8(2) . . ?
C68 C77 C76 119.8(3) . . ?
C68 C77 C55 120.6(2) . . ?
C76 C77 C55 119.3(2) . . ?
C7 C16 C15 118.9(2) . . ?
C7 C16 C17 117.6(2) . . ?
C15 C16 C17 123.3(2) . . ?
C26 C17 C18 118.6(2) . . ?
C26 C17 C16 116.9(2) . . ?
C18 C17 C16 124.5(2) . . ?
C4 C3 C7 119.0(2) . . ?
C4 C3 C2 115.9(2) . . ?
C7 C3 C2 124.4(2) . . ?
C17 C26 C25 119.5(2) . . ?
C17 C26 C4 120.4(2) . . ?
C25 C26 C4 119.9(2) . . ?
C76 C75 C74 121.3(3) . . ?
C24 C25 C26 121.6(3) . . ?
C133 C124 C123 117.8(2) . . ?
C133 C124 C125 118.5(2) . . ?
C123 C124 C125 123.4(2) . . ?
C39 C38 C43 116.8(2) . . ?
C39 C38 C37 123.1(2) . . ?
C43 C38 C37 119.7(2) . . ?
C5 C6 C46 118.7(2) . . ?
C5 C6 C1 116.0(2) . . ?
C46 C6 C1 124.6(2) . . ?
C37 C46 C45 118.3(2) . . ?
C37 C46 C6 119.8(2) . . ?
C45 C46 C6 121.5(2) . . ?
C75 C76 C77 121.1(3) . . ?
C29 C28 C27 120.6(2) . . ?
O1 C1 C6 106.3(2) . . ?
O1 C1 C47 108.3(2) . . ?
C6 C1 C47 114.6(2) . . ?
O1 C1 C2 113.0(2) . . ?
C6 C1 C2 107.9(2) . . ?
C47 C1 C2 106.9(2) . . ?
C56 C57 C97 119.7(2) . . ?
C56 C57 C52 117.1(2) . . ?
C97 C57 C52 122.6(2) . . ?
C123 C114 C115 119.4(3) . . ?
C123 C114 C107 119.3(2) . . ?
C115 C114 C107 120.7(3) . . ?
C14 C15 C10 117.0(2) . . ?
C14 C15 C16 123.5(3) . . ?
C10 C15 C16 119.0(2) . . ?
C16 C7 C3 119.6(2) . . ?
C16 C7 C8 118.4(2) . . ?
C3 C7 C8 121.6(2) . . ?
C36 C27 C5 120.6(2) . . ?
C36 C27 C28 120.1(2) . . ?
C5 C27 C28 118.9(2) . . ?
C23 C18 C19 117.5(2) . . ?
C23 C18 C17 119.1(2) . . ?
C19 C18 C17 123.3(3) . . ?
C65 C66 C61 117.1(3) . . ?
C65 C66 C67 123.4(3) . . ?
C61 C66 C67 119.2(3) . . ?
C6 C5 C27 118.4(2) . . ?
C6 C5 C4 119.8(2) . . ?
C27 C5 C4 121.5(2) . . ?
C108 C107 C114 118.6(3) . . ?
C108 C107 C106 118.8(3) . . ?
C114 C107 C106 122.4(3) . . ?
C46 C37 C36 117.1(2) . . ?
C46 C37 C38 118.5(2) . . ?
C36 C37 C38 124.1(2) . . ?
C40 C39 C38 121.5(3) . . ?
C28 C29 C30 121.2(3) . . ?
C20 C19 C18 121.4(3) . . ?
C54 C55 C77 118.7(2) . . ?
C54 C55 C56 119.7(2) . . ?
C77 C55 C56 121.2(2) . . ?
C58 C67 C68 117.2(2) . . ?
C58 C67 C66 118.6(2) . . ?
C68 C67 C66 124.0(3) . . ?
C107 C108 C133 119.4(3) . . ?
C107 C108 C103 116.3(3) . . ?
C133 C108 C103 123.8(3) . . ?
O4 C50 O5 123.7(2) . . ?
O4 C50 C2 122.8(2) . . ?
O5 C50 C2 113.5(2) . . ?
C127 C126 C125 120.9(3) . . ?
C31 C30 C35 120.3(3) . . ?
C31 C30 C29 120.2(3) . . ?
C35 C30 C29 119.4(2) . . ?
C95 C96 C97 121.5(3) . . ?
C8 C9 C10 121.5(3) . . ?
C97 C88 C87 117.6(2) . . ?
C97 C88 C89 118.7(3) . . ?
C87 C88 C89 123.7(2) . . ?
C13 C14 C15 121.6(3) . . ?
C67 C58 C54 120.4(2) . . ?
C67 C58 C59 117.9(3) . . ?
C54 C58 C59 121.4(3) . . ?
C130 C125 C126 117.3(3) . . ?
C130 C125 C124 119.8(3) . . ?
C126 C125 C124 122.3(3) . . ?
C49 C2 C3 107.6(2) . . ?
C49 C2 C50 107.8(2) . . ?
C3 C2 C50 115.2(2) . . ?
C49 C2 C1 112.6(2) . . ?
C3 C2 C1 108.7(2) . . ?
C50 C2 C1 105.2(2) . . ?
C116 C115 C114 121.5(3) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 C15 119.2(2) . . ?
C11 C10 C15 119.3(3) . . ?
C90 C91 C92 119.1(3) . . ?
C34 C35 C30 116.9(2) . . ?
C34 C35 C36 123.6(3) . . ?
C30 C35 C36 119.2(2) . . ?
C72 C73 C74 119.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C9 C8 C7 121.3(3) . . ?
C109 O13 C110 116.1(3) . . ?
C42 C43 C38 120.2(3) . . ?
C42 C43 C44 120.7(3) . . ?
C38 C43 C44 118.8(2) . . ?
C60 C59 C58 121.9(3) . . ?
O9 C101 O10 123.6(3) . . ?
O9 C101 C53 123.8(3) . . ?
O10 C101 C53 112.5(2) . . ?
C57 C56 C78 118.5(2) . . ?
C57 C56 C55 119.1(2) . . ?
C78 C56 C55 122.3(2) . . ?
C120 C121 C122 121.7(3) . . ?
C32 C31 C30 121.1(3) . . ?
C78 C87 C88 118.2(2) . . ?
C78 C87 C86 118.1(2) . . ?
C88 C87 C86 123.6(2) . . ?
C114 C123 C124 117.3(2) . . ?
C114 C123 C122 118.2(2) . . ?
C124 C123 C122 124.3(2) . . ?
C22 C21 C20 119.6(3) . . ?
C80 C79 C78 121.8(3) . . ?
O6 C52 C57 106.2(2) . . ?
O6 C52 C98 108.9(2) . . ?
C57 C52 C98 112.9(2) . . ?
O6 C52 C53 112.3(2) . . ?
C57 C52 C53 110.3(2) . . ?
C98 C52 C53 106.2(2) . . ?
C70 C69 C74 116.9(3) . . ?
C70 C69 C68 123.9(3) . . ?
C74 C69 C68 119.0(2) . . ?
C25 C24 C23 120.6(3) . . ?
C119 C118 C117 120.6(3) . . ?
C71 C70 C69 120.9(3) . . ?
C118 C117 C122 120.0(3) . . ?
C118 C117 C116 120.5(3) . . ?
C122 C117 C116 119.3(3) . . ?
C33 C34 C35 121.3(3) . . ?
C88 C97 C57 119.8(3) . . ?
C88 C97 C96 118.2(3) . . ?
C57 C97 C96 121.8(3) . . ?
C124 C133 C132 118.5(3) . . ?
C124 C133 C108 118.8(2) . . ?
C132 C133 C108 122.1(3) . . ?
C86 C81 C82 119.8(3) . . ?
C86 C81 C80 119.3(3) . . ?
C82 C81 C80 120.8(3) . . ?
C55 C54 C58 118.5(3) . . ?
C55 C54 C53 117.5(2) . . ?
C58 C54 C53 123.6(2) . . ?
C44 C45 C46 122.0(3) . . ?
C19 C20 C21 120.4(3) . . ?
C92 C93 C94 122.7(3) . . ?
C87 C78 C79 119.5(2) . . ?
C87 C78 C56 119.7(2) . . ?
C79 C78 C56 120.6(2) . . ?
C45 C44 C43 121.2(3) . . ?
C39 C40 C41 121.0(3) . . ?
C91 C90 C89 122.1(3) . . ?
C12 C11 C10 121.0(3) . . ?
C79 C80 C81 120.5(3) . . ?
C100 C53 C54 108.2(2) . . ?
C100 C53 C101 108.1(2) . . ?
C54 C53 C101 113.8(2) . . ?
C100 C53 C52 113.0(2) . . ?
C54 C53 C52 108.5(2) . . ?
C101 C53 C52 105.4(2) . . ?
C115 C116 C117 120.8(3) . . ?
C59 C60 C61 121.4(3) . . ?
C77 C68 C67 117.6(2) . . ?
C77 C68 C69 118.5(2) . . ?
C67 C68 C69 123.7(2) . . ?
C96 C95 C94 121.3(3) . . ?
C128 C129 C130 120.8(3) . . ?
C41 C42 C43 121.6(3) . . ?
C70 C71 C72 121.4(3) . . ?
C34 C33 C32 120.7(3) . . ?
C121 C120 C119 120.7(3) . . ?
C117 C122 C121 117.0(3) . . ?
C117 C122 C123 119.7(3) . . ?
C121 C122 C123 123.1(3) . . ?
C126 C127 C128 120.5(3) . . ?
C129 C128 C127 120.3(3) . . ?
C132 C131 C130 121.4(3) . . ?
C60 C61 C66 119.2(3) . . ?
C60 C61 C62 119.2(3) . . ?
C66 C61 C62 121.4(3) . . ?
C31 C32 C33 119.3(3) . . ?
C22 C23 C18 119.7(3) . . ?
C22 C23 C24 120.5(3) . . ?
C18 C23 C24 119.6(3) . . ?
C75 C74 C73 120.3(3) . . ?
C75 C74 C69 119.1(3) . . ?
C73 C74 C69 120.5(3) . . ?
C89 C94 C93 118.5(3) . . ?
C89 C94 C95 118.8(3) . . ?
C93 C94 C95 122.4(3) . . ?
C131 C132 C133 121.8(3) . . ?
C64 C65 C66 122.0(3) . . ?
C93 C92 C91 119.9(3) . . ?
C42 C41 C40 118.8(3) . . ?
O2 C47 O3 125.1(3) . . ?
O2 C47 C1 121.5(3) . . ?
O3 C47 C1 113.4(3) . . ?
C84 C85 C86 121.6(3) . . ?
C63 C62 C61 119.0(3) . . ?
C90 C89 C94 116.8(3) . . ?
C90 C89 C88 123.8(3) . . ?
C94 C89 C88 119.2(3) . . ?
C11 C12 C13 119.9(3) . . ?
C112 O15 C113 112.6(4) . . ?
C129 C130 C131 121.3(3) . . ?
C129 C130 C125 119.9(3) . . ?
C131 C130 C125 118.3(3) . . ?
C118 C119 C120 119.7(3) . . ?
O11 C103 C108 106.1(3) . . ?
O11 C103 C109 108.7(3) . . ?
C108 C103 C109 114.2(3) . . ?
O11 C103 C104 113.3(2) . . ?
C108 C103 C104 108.2(2) . . ?
C109 C103 C104 106.6(3) . . ?
C62 C63 C64 120.0(3) . . ?
C153 C106 C105 113.7(9) . . ?
C153 C106 C107 126.5(10) . . ?
C105 C106 C107 119.2(3) . . ?
C105 C106 C173 124.6(10) . . ?
C107 C106 C173 115.7(10) . . ?
C111 C104 C105 108.7(3) . . ?
C111 C104 C112 106.9(3) . . ?
C105 C104 C112 116.8(3) . . ?
C111 C104 C103 113.3(3) . . ?
C105 C104 C103 106.4(3) . . ?
C112 C104 C103 104.8(3) . . ?
C21 C22 C23 121.1(3) . . ?
C73 C72 C71 120.1(3) . . ?
C81 C86 C85 117.0(3) . . ?
C81 C86 C87 119.7(3) . . ?
C85 C86 C87 123.1(3) . . ?
C85 C84 C83 120.3(3) . . ?
C82 C83 C84 120.2(3) . . ?
C106 C105 C134 125.4(7) . . ?
C106 C105 C154 109.8(9) . . ?
C106 C105 C104 116.4(3) . . ?
C134 C105 C104 117.1(6) . . ?
C154 C105 C104 133.4(8) . . ?
O7 C98 O8 124.7(3) . . ?
O7 C98 C52 122.5(3) . . ?
O8 C98 C52 112.7(3) . . ?
C65 C64 C63 120.2(3) . . ?
C83 C82 C81 120.5(3) . . ?
O12 C109 O13 124.9(3) . . ?
O12 C109 C103 121.4(3) . . ?
O13 C109 C103 113.7(3) . . ?
O14 C112 O15 124.6(4) . . ?
O14 C112 C104 123.8(4) . . ?
O15 C112 C104 111.6(4) . . ?
C105 C134 C143 114.9(11) . . ?
C105 C134 C135 129.0(10) . . ?
C143 C134 C135 115.8(13) . . ?
C136 C135 C134 121.9(11) . . ?
C135 C136 C137 123.0(11) . . ?
C136 C137 C142 119.2(10) . . ?
C136 C137 C138 121.6(11) . . ?
C142 C137 C138 119.0(11) . . ?
C139 C138 C137 121.9(12) . . ?
C138 C139 C140 121.6(13) . . ?
C139 C140 C141 119.2(11) . . ?
C142 C141 C140 119.2(11) . . ?
C137 C142 C141 118.8(11) . . ?
C137 C142 C143 118.2(10) . . ?
C141 C142 C143 122.7(11) . . ?
C134 C143 C144 117.0(13) . . ?
C134 C143 C142 120.6(12) . . ?
C144 C143 C142 122.2(12) . . ?
C153 C144 C143 117.7(13) . . ?
C153 C144 C145 116.6(12) . . ?
C143 C144 C145 125.6(13) . . ?
C146 C145 C150 116.6(10) . . ?
C146 C145 C144 122.8(10) . . ?
C150 C145 C144 120.1(10) . . ?
C147 C146 C145 122.3(10) . . ?
C146 C147 C148 119.4(10) . . ?
C149 C148 C147 120.0(9) . . ?
C148 C149 C150 119.1(11) . . ?
C145 C150 C149 121.8(11) . . ?
C145 C150 C151 118.0(11) . . ?
C149 C150 C151 120.0(12) . . ?
C152 C151 C150 121.2(11) . . ?
C151 C152 C153 123.8(15) . . ?
C106 C153 C144 122.9(15) . . ?
C106 C153 C152 118.2(18) . . ?
C144 C153 C152 118.8(16) . . ?
C155 C154 C163 123.2(17) . . ?
C155 C154 C105 112.5(13) . . ?
C163 C154 C105 124.2(17) . . ?
C154 C155 C156 118.8(14) . . ?
C157 C156 C155 121.8(15) . . ?
C156 C157 C162 120.0(14) . . ?
C156 C157 C158 120.4(16) . . ?
C162 C157 C158 119.6(14) . . ?
C159 C158 C157 123.3(15) . . ?
C158 C159 C160 116.1(15) . . ?
C161 C160 C159 124.0(14) . . ?
C160 C161 C162 120.4(15) . . ?
C161 C162 C157 116.1(13) . . ?
C161 C162 C163 124.9(14) . . ?
C157 C162 C163 118.8(12) . . ?
C154 C163 C164 122.3(17) . . ?
C154 C163 C162 116.0(15) . . ?
C164 C163 C162 121.3(14) . . ?
C163 C164 C173 113.6(16) . . ?
C163 C164 C165 128.3(18) . . ?
C173 C164 C165 118.0(16) . . ?
C170 C165 C164 121.5(16) . . ?
C170 C165 C166 118.9(15) . . ?
C164 C165 C166 119.6(15) . . ?
C167 C166 C165 117.9(14) . . ?
C166 C167 C168 121.1(14) . . ?
C169 C168 C167 121.6(16) . . ?
C168 C169 C170 119.9(16) . . ?
C165 C170 C171 118.8(16) . . ?
C165 C170 C169 120.3(17) . . ?
C171 C170 C169 120.7(14) . . ?
C172 C171 C170 122.6(14) . . ?
C171 C172 C173 118.4(16) . . ?
C164 C173 C172 119.4(17) . . ?
C164 C173 C106 118.4(17) . . ?
C172 C173 C106 121.7(19) . . ?
S1 C174 S2 179.0(3) . . ?
S3 C175 S4 176.4(4) . . ?
S5 C176 S6 174.6(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
C7 C16 C17 C26 26.0(3) . . . . ?
C15 C16 C17 C26 -149.2(2) . . . . ?
C7 C16 C17 C18 -151.4(2) . . . . ?
C15 C16 C17 C18 33.4(4) . . . . ?
C26 C4 C3 C7 24.8(4) . . . . ?
C5 C4 C3 C7 -159.8(2) . . . . ?
C26 C4 C3 C2 -164.5(2) . . . . ?
C5 C4 C3 C2 10.9(3) . . . . ?
C18 C17 C26 C25 -9.1(4) . . . . ?
C16 C17 C26 C25 173.3(2) . . . . ?
C18 C17 C26 C4 165.4(2) . . . . ?
C16 C17 C26 C4 -12.2(3) . . . . ?
C3 C4 C26 C17 -13.3(4) . . . . ?
C5 C4 C26 C17 171.4(2) . . . . ?
C3 C4 C26 C25 161.2(2) . . . . ?
C5 C4 C26 C25 -14.1(4) . . . . ?
C17 C26 C25 C24 0.9(4) . . . . ?
C4 C26 C25 C24 -173.6(3) . . . . ?
C5 C6 C46 C37 -11.3(4) . . . . ?
C1 C6 C46 C37 178.2(2) . . . . ?
C5 C6 C46 C45 161.0(3) . . . . ?
C1 C6 C46 C45 -9.5(4) . . . . ?
C74 C75 C76 C77 5.9(4) . . . . ?
C68 C77 C76 C75 -1.5(4) . . . . ?
C55 C77 C76 C75 -175.1(3) . . . . ?
C5 C6 C1 O1 -85.7(3) . . . . ?
C46 C6 C1 O1 85.0(3) . . . . ?
C5 C6 C1 C47 154.6(3) . . . . ?
C46 C6 C1 C47 -34.6(4) . . . . ?
C5 C6 C1 C2 35.7(3) . . . . ?
C46 C6 C1 C2 -153.5(2) . . . . ?
C7 C16 C15 C14 -157.7(2) . . . . ?
C17 C16 C15 C14 17.4(4) . . . . ?
C7 C16 C15 C10 14.3(4) . . . . ?
C17 C16 C15 C10 -170.6(2) . . . . ?
C15 C16 C7 C3 160.2(2) . . . . ?
C17 C16 C7 C3 -15.2(3) . . . . ?
C15 C16 C7 C8 -12.6(4) . . . . ?
C17 C16 C7 C8 172.1(2) . . . . ?
C4 C3 C7 C16 -10.4(4) . . . . ?
C2 C3 C7 C16 179.7(2) . . . . ?
C4 C3 C7 C8 162.1(2) . . . . ?
C2 C3 C7 C8 -7.8(4) . . . . ?
C37 C36 C27 C5 -12.6(4) . . . . ?
C35 C36 C27 C5 163.9(2) . . . . ?
C37 C36 C27 C28 174.5(2) . . . . ?
C35 C36 C27 C28 -9.0(4) . . . . ?
C29 C28 C27 C36 0.7(4) . . . . ?
C29 C28 C27 C5 -172.3(3) . . . . ?
C26 C17 C18 C23 11.9(4) . . . . ?
C16 C17 C18 C23 -170.7(2) . . . . ?
C26 C17 C18 C19 -163.6(2) . . . . ?
C16 C17 C18 C19 13.8(4) . . . . ?
C46 C6 C5 C27 25.9(4) . . . . ?
C1 C6 C5 C27 -162.7(2) . . . . ?
C46 C6 C5 C4 -160.2(2) . . . . ?
C1 C6 C5 C4 11.2(4) . . . . ?
C36 C27 C5 C6 -14.0(4) . . . . ?
C28 C27 C5 C6 158.9(3) . . . . ?
C36 C27 C5 C4 172.2(2) . . . . ?
C28 C27 C5 C4 -14.8(4) . . . . ?
C3 C4 C5 C6 -39.0(4) . . . . ?
C26 C4 C5 C6 136.2(3) . . . . ?
C3 C4 C5 C27 134.7(3) . . . . ?
C26 C4 C5 C27 -50.1(4) . . . . ?
C123 C114 C107 C108 -12.5(4) . . . . ?
C115 C114 C107 C108 159.4(3) . . . . ?
C123 C114 C107 C106 173.5(3) . . . . ?
C115 C114 C107 C106 -14.6(4) . . . . ?
C45 C46 C37 C36 172.2(2) . . . . ?
C6 C46 C37 C36 -15.3(4) . . . . ?
C45 C46 C37 C38 -13.7(4) . . . . ?
C6 C46 C37 C38 158.7(2) . . . . ?
C27 C36 C37 C46 26.7(4) . . . . ?
C35 C36 C37 C46 -149.6(3) . . . . ?
C27 C36 C37 C38 -147.0(3) . . . . ?
C35 C36 C37 C38 36.7(4) . . . . ?
C39 C38 C37 C46 -159.6(3) . . . . ?
C43 C38 C37 C46 12.6(4) . . . . ?
C39 C38 C37 C36 14.0(4) . . . . ?
C43 C38 C37 C36 -173.8(3) . . . . ?
C43 C38 C39 C40 3.4(4) . . . . ?
C37 C38 C39 C40 175.8(3) . . . . ?
C27 C28 C29 C30 5.3(4) . . . . ?
C23 C18 C19 C20 6.1(4) . . . . ?
C17 C18 C19 C20 -178.4(3) . . . . ?
C68 C77 C55 C54 -15.0(4) . . . . ?
C76 C77 C55 C54 158.6(3) . . . . ?
C68 C77 C55 C56 172.9(2) . . . . ?
C76 C77 C55 C56 -13.5(4) . . . . ?
C65 C66 C67 C58 -157.6(3) . . . . ?
C61 C66 C67 C58 15.4(4) . . . . ?
C65 C66 C67 C68 17.4(4) . . . . ?
C61 C66 C67 C68 -169.6(3) . . . . ?
C114 C107 C108 C133 26.3(4) . . . . ?
C106 C107 C108 C133 -159.5(3) . . . . ?
C114 C107 C108 C103 -161.3(3) . . . . ?
C106 C107 C108 C103 12.8(4) . . . . ?
C51 O5 C50 O4 3.1(4) . . . . ?
C51 O5 C50 C2 -173.7(2) . . . . ?
C28 C29 C30 C31 172.8(3) . . . . ?
C28 C29 C30 C35 -2.7(4) . . . . ?
C10 C15 C14 C13 5.2(4) . . . . ?
C16 C15 C14 C13 177.4(3) . . . . ?
C68 C67 C58 C54 -15.4(4) . . . . ?
C66 C67 C58 C54 160.0(3) . . . . ?
C68 C67 C58 C59 170.4(2) . . . . ?
C66 C67 C58 C59 -14.2(4) . . . . ?
C127 C126 C125 C130 2.5(4) . . . . ?
C127 C126 C125 C124 173.9(3) . . . . ?
C133 C124 C125 C130 13.2(4) . . . . ?
C123 C124 C125 C130 -173.0(3) . . . . ?
C133 C124 C125 C126 -158.0(3) . . . . ?
C123 C124 C125 C126 15.8(4) . . . . ?
C4 C3 C2 C49 -86.0(3) . . . . ?
C7 C3 C2 C49 84.1(3) . . . . ?
C4 C3 C2 C50 153.8(2) . . . . ?
C7 C3 C2 C50 -36.0(4) . . . . ?
C4 C3 C2 C1 36.2(3) . . . . ?
C7 C3 C2 C1 -153.7(2) . . . . ?
O4 C50 C2 C49 17.1(4) . . . . ?
O5 C50 C2 C49 -166.1(2) . . . . ?
O4 C50 C2 C3 137.2(3) . . . . ?
O5 C50 C2 C3 -46.0(3) . . . . ?
O4 C50 C2 C1 -103.2(3) . . . . ?
O5 C50 C2 C1 73.6(3) . . . . ?
O1 C1 C2 C49 177.2(2) . . . . ?
C6 C1 C2 C49 60.0(3) . . . . ?
C47 C1 C2 C49 -63.7(3) . . . . ?
O1 C1 C2 C3 58.1(3) . . . . ?
C6 C1 C2 C3 -59.1(3) . . . . ?
C47 C1 C2 C3 177.2(2) . . . . ?
O1 C1 C2 C50 -65.7(3) . . . . ?
C6 C1 C2 C50 177.1(2) . . . . ?
C47 C1 C2 C50 53.3(3) . . . . ?
C123 C114 C115 C116 4.7(4) . . . . ?
C107 C114 C115 C116 -167.1(3) . . . . ?
C8 C9 C10 C11 169.0(3) . . . . ?
C8 C9 C10 C15 -4.6(4) . . . . ?
C14 C15 C10 C9 166.7(2) . . . . ?
C16 C15 C10 C9 -5.8(4) . . . . ?
C14 C15 C10 C11 -7.0(4) . . . . ?
C16 C15 C10 C11 -179.5(2) . . . . ?
C31 C30 C35 C34 -7.5(4) . . . . ?
C29 C30 C35 C34 168.0(3) . . . . ?
C31 C30 C35 C36 178.8(3) . . . . ?
C29 C30 C35 C36 -5.8(4) . . . . ?
C27 C36 C35 C34 -161.8(3) . . . . ?
C37 C36 C35 C34 14.4(4) . . . . ?
C27 C36 C35 C30 11.5(4) . . . . ?
C37 C36 C35 C30 -172.3(3) . . . . ?
C15 C14 C13 C12 0.0(4) . . . . ?
C10 C9 C8 C7 6.4(4) . . . . ?
C16 C7 C8 C9 2.4(4) . . . . ?
C3 C7 C8 C9 -170.2(2) . . . . ?
C39 C38 C43 C42 -5.1(4) . . . . ?
C37 C38 C43 C42 -177.8(3) . . . . ?
C39 C38 C43 C44 169.7(3) . . . . ?
C37 C38 C43 C44 -3.0(4) . . . . ?
C67 C58 C59 C60 3.9(4) . . . . ?
C54 C58 C59 C60 -170.2(3) . . . . ?
C102 O10 C101 O9 -6.3(4) . . . . ?
C102 O10 C101 C53 175.0(3) . . . . ?
C97 C57 C56 C78 23.6(4) . . . . ?
C52 C57 C56 C78 -165.0(2) . . . . ?
C97 C57 C56 C55 -159.2(2) . . . . ?
C52 C57 C56 C55 12.2(4) . . . . ?
C54 C55 C56 C57 -36.4(4) . . . . ?
C77 C55 C56 C57 135.7(3) . . . . ?
C54 C55 C56 C78 140.7(3) . . . . ?
C77 C55 C56 C78 -47.2(4) . . . . ?
C35 C30 C31 C32 4.2(5) . . . . ?
C29 C30 C31 C32 -171.3(3) . . . . ?
C97 C88 C87 C78 23.8(4) . . . . ?
C89 C88 C87 C78 -153.4(3) . . . . ?
C97 C88 C87 C86 -153.1(3) . . . . ?
C89 C88 C87 C86 29.7(4) . . . . ?
C115 C114 C123 C124 173.1(3) . . . . ?
C107 C114 C123 C124 -14.9(4) . . . . ?
C115 C114 C123 C122 -11.4(4) . . . . ?
C107 C114 C123 C122 160.5(3) . . . . ?
C133 C124 C123 C114 28.5(4) . . . . ?
C125 C124 C123 C114 -145.3(3) . . . . ?
C133 C124 C123 C122 -146.6(3) . . . . ?
C125 C124 C123 C122 39.6(4) . . . . ?
C56 C57 C52 O6 -89.9(3) . . . . ?
C97 C57 C52 O6 81.2(3) . . . . ?
C56 C57 C52 C98 150.7(3) . . . . ?
C97 C57 C52 C98 -38.1(4) . . . . ?
C56 C57 C52 C53 32.1(3) . . . . ?
C97 C57 C52 C53 -156.8(3) . . . . ?
C26 C25 C24 C23 4.7(4) . . . . ?
C74 C69 C70 C71 6.3(4) . . . . ?
C68 C69 C70 C71 -178.4(3) . . . . ?
C119 C118 C117 C122 1.6(4) . . . . ?
C119 C118 C117 C116 -174.5(3) . . . . ?
C30 C35 C34 C33 4.8(4) . . . . ?
C36 C35 C34 C33 178.2(3) . . . . ?
C87 C88 C97 C57 -13.4(4) . . . . ?
C89 C88 C97 C57 164.0(3) . . . . ?
C87 C88 C97 C96 171.5(3) . . . . ?
C89 C88 C97 C96 -11.2(4) . . . . ?
C56 C57 C97 C88 -10.6(4) . . . . ?
C52 C57 C97 C88 178.5(3) . . . . ?
C56 C57 C97 C96 164.4(3) . . . . ?
C52 C57 C97 C96 -6.5(4) . . . . ?
C95 C96 C97 C88 -1.2(4) . . . . ?
C95 C96 C97 C57 -176.2(3) . . . . ?
C123 C124 C133 C132 173.5(3) . . . . ?
C125 C124 C133 C132 -12.4(4) . . . . ?
C123 C124 C133 C108 -15.3(4) . . . . ?
C125 C124 C133 C108 158.8(3) . . . . ?
C107 C108 C133 C124 -12.4(4) . . . . ?
C103 C108 C133 C124 175.9(3) . . . . ?
C107 C108 C133 C132 158.5(3) . . . . ?
C103 C108 C133 C132 -13.2(5) . . . . ?
C77 C55 C54 C58 24.1(4) . . . . ?
C56 C55 C54 C58 -163.7(2) . . . . ?
C77 C55 C54 C53 -163.3(2) . . . . ?
C56 C55 C54 C53 8.9(4) . . . . ?
C67 C58 C54 C55 -8.9(4) . . . . ?
C59 C58 C54 C55 165.1(3) . . . . ?
C67 C58 C54 C53 178.9(3) . . . . ?
C59 C58 C54 C53 -7.1(4) . . . . ?
C37 C46 C45 C44 5.6(4) . . . . ?
C6 C46 C45 C44 -166.7(3) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C22 C21 C20 C19 -3.1(4) . . . . ?
C88 C87 C78 C79 174.4(3) . . . . ?
C86 C87 C78 C79 -8.5(4) . . . . ?
C88 C87 C78 C56 -11.1(4) . . . . ?
C86 C87 C78 C56 166.0(3) . . . . ?
C80 C79 C78 C87 0.2(4) . . . . ?
C80 C79 C78 C56 -174.3(3) . . . . ?
C57 C56 C78 C87 -12.7(4) . . . . ?
C55 C56 C78 C87 170.2(2) . . . . ?
C57 C56 C78 C79 161.8(3) . . . . ?
C55 C56 C78 C79 -15.3(4) . . . . ?
C46 C45 C44 C43 4.3(5) . . . . ?
C42 C43 C44 C45 169.3(3) . . . . ?
C38 C43 C44 C45 -5.5(5) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C92 C91 C90 C89 0.2(5) . . . . ?
C9 C10 C11 C12 -169.8(3) . . . . ?
C15 C10 C11 C12 3.8(4) . . . . ?
C78 C79 C80 C81 4.4(5) . . . . ?
C86 C81 C80 C79 -0.1(5) . . . . ?
C82 C81 C80 C79 175.9(3) . . . . ?
C55 C54 C53 C100 -88.4(3) . . . . ?
C58 C54 C53 C100 83.8(3) . . . . ?
C55 C54 C53 C101 151.5(3) . . . . ?
C58 C54 C53 C101 -36.3(4) . . . . ?
C55 C54 C53 C52 34.6(3) . . . . ?
C58 C54 C53 C52 -153.2(2) . . . . ?
O9 C101 C53 C100 20.5(4) . . . . ?
O10 C101 C53 C100 -160.8(2) . . . . ?
O9 C101 C53 C54 140.7(3) . . . . ?
O10 C101 C53 C54 -40.6(3) . . . . ?
O9 C101 C53 C52 -100.7(3) . . . . ?
O10 C101 C53 C52 78.1(3) . . . . ?
O6 C52 C53 C100 -176.3(2) . . . . ?
C57 C52 C53 C100 65.4(3) . . . . ?
C98 C52 C53 C100 -57.3(3) . . . . ?
O6 C52 C53 C54 63.7(3) . . . . ?
C57 C52 C53 C54 -54.6(3) . . . . ?
C98 C52 C53 C54 -177.3(2) . . . . ?
O6 C52 C53 C101 -58.5(3) . . . . ?
C57 C52 C53 C101 -176.8(2) . . . . ?
C98 C52 C53 C101 60.5(3) . . . . ?
C114 C115 C116 C117 2.8(5) . . . . ?
C118 C117 C116 C115 172.9(3) . . . . ?
C122 C117 C116 C115 -3.3(4) . . . . ?
C58 C59 C60 C61 5.7(4) . . . . ?
C76 C77 C68 C67 176.9(2) . . . . ?
C55 C77 C68 C67 -9.6(4) . . . . ?
C76 C77 C68 C69 -7.5(4) . . . . ?
C55 C77 C68 C69 166.0(2) . . . . ?
C58 C67 C68 C77 24.2(4) . . . . ?
C66 C67 C68 C77 -150.9(3) . . . . ?
C58 C67 C68 C69 -151.1(3) . . . . ?
C66 C67 C68 C69 33.8(4) . . . . ?
C70 C69 C68 C77 -163.0(3) . . . . ?
C74 C69 C68 C77 12.2(4) . . . . ?
C70 C69 C68 C67 12.3(4) . . . . ?
C74 C69 C68 C67 -172.5(3) . . . . ?
C97 C96 C95 C94 7.3(5) . . . . ?
C38 C43 C42 C41 3.2(5) . . . . ?
C44 C43 C42 C41 -171.5(3) . . . . ?
C69 C70 C71 C72 0.8(5) . . . . ?
C35 C34 C33 C32 1.4(5) . . . . ?
C122 C121 C120 C119 -0.2(5) . . . . ?
C118 C117 C122 C121 -4.6(4) . . . . ?
C116 C117 C122 C121 171.6(3) . . . . ?
C118 C117 C122 C123 -179.9(3) . . . . ?
C116 C117 C122 C123 -3.7(4) . . . . ?
C120 C121 C122 C117 4.0(4) . . . . ?
C120 C121 C122 C123 179.1(3) . . . . ?
C114 C123 C122 C117 10.9(4) . . . . ?
C124 C123 C122 C117 -174.0(3) . . . . ?
C114 C123 C122 C121 -164.0(3) . . . . ?
C124 C123 C122 C121 11.1(4) . . . . ?
C125 C126 C127 C128 1.6(4) . . . . ?
C130 C129 C128 C127 -0.5(5) . . . . ?
C126 C127 C128 C129 -2.7(5) . . . . ?
C59 C60 C61 C66 -4.6(4) . . . . ?
C59 C60 C61 C62 169.6(3) . . . . ?
C65 C66 C61 C60 167.4(3) . . . . ?
C67 C66 C61 C60 -6.0(4) . . . . ?
C65 C66 C61 C62 -6.6(4) . . . . ?
C67 C66 C61 C62 179.9(3) . . . . ?
C30 C31 C32 C33 2.2(5) . . . . ?
C34 C33 C32 C31 -5.0(5) . . . . ?
C19 C18 C23 C22 -6.2(4) . . . . ?
C17 C18 C23 C22 178.1(2) . . . . ?
C19 C18 C23 C24 169.2(2) . . . . ?
C17 C18 C23 C24 -6.6(4) . . . . ?
C25 C24 C23 C22 173.6(3) . . . . ?
C25 C24 C23 C18 -1.7(4) . . . . ?
C76 C75 C74 C73 175.5(3) . . . . ?
C76 C75 C74 C69 -0.9(4) . . . . ?
C72 C73 C74 C75 -171.6(3) . . . . ?
C72 C73 C74 C69 4.8(4) . . . . ?
C70 C69 C74 C75 167.4(3) . . . . ?
C68 C69 C74 C75 -8.1(4) . . . . ?
C70 C69 C74 C73 -9.0(4) . . . . ?
C68 C69 C74 C73 175.4(3) . . . . ?
C92 C93 C94 C89 5.7(5) . . . . ?
C92 C93 C94 C95 -167.6(3) . . . . ?
C96 C95 C94 C89 -0.6(5) . . . . ?
C96 C95 C94 C93 172.8(3) . . . . ?
C130 C131 C132 C133 6.7(5) . . . . ?
C124 C133 C132 C131 2.7(5) . . . . ?
C108 C133 C132 C131 -168.2(3) . . . . ?
C61 C66 C65 C64 4.5(5) . . . . ?
C67 C66 C65 C64 177.6(3) . . . . ?
C94 C93 C92 C91 2.6(5) . . . . ?
C90 C91 C92 C93 -5.6(5) . . . . ?
C43 C42 C41 C40 0.7(5) . . . . ?
C39 C40 C41 C42 -2.6(5) . . . . ?
C48 O3 C47 O2 -0.2(4) . . . . ?
C48 O3 C47 C1 -179.3(3) . . . . ?
O1 C1 C47 O2 18.7(4) . . . . ?
C6 C1 C47 O2 137.3(3) . . . . ?
C2 C1 C47 O2 -103.3(3) . . . . ?
O1 C1 C47 O3 -162.2(2) . . . . ?
C6 C1 C47 O3 -43.6(3) . . . . ?
C2 C1 C47 O3 75.8(3) . . . . ?
C60 C61 C62 C63 -170.7(3) . . . . ?
C66 C61 C62 C63 3.4(5) . . . . ?
C91 C90 C89 C94 7.9(4) . . . . ?
C91 C90 C89 C88 -177.5(3) . . . . ?
C93 C94 C89 C90 -10.6(4) . . . . ?
C95 C94 C89 C90 163.0(3) . . . . ?
C93 C94 C89 C88 174.5(3) . . . . ?
C95 C94 C89 C88 -11.9(4) . . . . ?
C97 C88 C89 C90 -156.8(3) . . . . ?
C87 C88 C89 C90 20.4(5) . . . . ?
C97 C88 C89 C94 17.8(4) . . . . ?
C87 C88 C89 C94 -165.1(3) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C14 C13 C12 C11 -3.6(5) . . . . ?
C128 C129 C130 C131 -168.2(3) . . . . ?
C128 C129 C130 C125 4.7(5) . . . . ?
C132 C131 C130 C129 167.1(3) . . . . ?
C132 C131 C130 C125 -5.8(5) . . . . ?
C126 C125 C130 C129 -5.5(4) . . . . ?
C124 C125 C130 C129 -177.2(3) . . . . ?
C126 C125 C130 C131 167.5(3) . . . . ?
C124 C125 C130 C131 -4.2(4) . . . . ?
C117 C118 C119 C120 2.3(5) . . . . ?
C121 C120 C119 C118 -3.0(5) . . . . ?
C107 C108 C103 O11 -86.5(3) . . . . ?
C133 C108 C103 O11 85.4(4) . . . . ?
C107 C108 C103 C109 153.8(3) . . . . ?
C133 C108 C103 C109 -34.3(4) . . . . ?
C107 C108 C103 C104 35.3(4) . . . . ?
C133 C108 C103 C104 -152.7(3) . . . . ?
C61 C62 C63 C64 2.2(5) . . . . ?
C108 C107 C106 C153 131.1(12) . . . . ?
C114 C107 C106 C153 -54.9(13) . . . . ?
C108 C107 C106 C105 -39.2(4) . . . . ?
C114 C107 C106 C105 134.7(3) . . . . ?
C108 C107 C106 C173 133.2(11) . . . . ?
C114 C107 C106 C173 -52.8(11) . . . . ?
O11 C103 C104 C111 176.0(3) . . . . ?
C108 C103 C104 C111 58.7(4) . . . . ?
C109 C103 C104 C111 -64.5(3) . . . . ?
O11 C103 C104 C105 56.6(3) . . . . ?
C108 C103 C104 C105 -60.7(3) . . . . ?
C109 C103 C104 C105 176.1(3) . . . . ?
O11 C103 C104 C112 -67.7(4) . . . . ?
C108 C103 C104 C112 174.9(3) . . . . ?
C109 C103 C104 C112 51.7(3) . . . . ?
C20 C21 C22 C23 2.9(5) . . . . ?
C18 C23 C22 C21 1.8(4) . . . . ?
C24 C23 C22 C21 -173.5(3) . . . . ?
C74 C73 C72 C71 2.5(5) . . . . ?
C70 C71 C72 C73 -5.4(5) . . . . ?
C82 C81 C86 C85 -8.6(5) . . . . ?
C80 C81 C86 C85 167.5(3) . . . . ?
C82 C81 C86 C87 175.5(3) . . . . ?
C80 C81 C86 C87 -8.4(4) . . . . ?
C84 C85 C86 C81 9.0(5) . . . . ?
C84 C85 C86 C87 -175.3(3) . . . . ?
C78 C87 C86 C81 12.6(4) . . . . ?
C88 C87 C86 C81 -170.4(3) . . . . ?
C78 C87 C86 C85 -162.9(3) . . . . ?
C88 C87 C86 C85 14.0(5) . . . . ?
C86 C85 C84 C83 -3.2(5) . . . . ?
C85 C84 C83 C82 -3.3(6) . . . . ?
C153 C106 C105 C134 29.2(14) . . . . ?
C107 C106 C105 C134 -159.3(8) . . . . ?
C107 C106 C105 C154 -165.7(9) . . . . ?
C173 C106 C105 C154 22.6(15) . . . . ?
C153 C106 C105 C104 -163.4(11) . . . . ?
C107 C106 C105 C104 8.1(4) . . . . ?
C173 C106 C105 C104 -163.6(12) . . . . ?
C111 C104 C105 C106 -83.2(3) . . . . ?
C112 C104 C105 C106 155.8(3) . . . . ?
C103 C104 C105 C106 39.2(4) . . . . ?
C111 C104 C105 C134 85.3(8) . . . . ?
C112 C104 C105 C134 -35.8(8) . . . . ?
C103 C104 C105 C134 -152.4(7) . . . . ?
C111 C104 C105 C154 88.7(12) . . . . ?
C112 C104 C105 C154 -32.3(13) . . . . ?
C103 C104 C105 C154 -148.9(12) . . . . ?
C99 O8 C98 O7 -6.0(5) . . . . ?
C99 O8 C98 C52 174.4(3) . . . . ?
O6 C52 C98 O7 22.8(4) . . . . ?
C57 C52 C98 O7 140.6(3) . . . . ?
C53 C52 C98 O7 -98.3(4) . . . . ?
O6 C52 C98 O8 -157.5(2) . . . . ?
C57 C52 C98 O8 -39.7(4) . . . . ?
C53 C52 C98 O8 81.3(3) . . . . ?
C66 C65 C64 C63 0.9(5) . . . . ?
C62 C63 C64 C65 -4.4(5) . . . . ?
C84 C83 C82 C81 3.6(6) . . . . ?
C86 C81 C82 C83 2.6(5) . . . . ?
C80 C81 C82 C83 -173.5(3) . . . . ?
C110 O13 C109 O12 -1.7(5) . . . . ?
C110 O13 C109 C103 179.6(3) . . . . ?
O11 C103 C109 O12 21.1(4) . . . . ?
C108 C103 C109 O12 139.3(3) . . . . ?
C104 C103 C109 O12 -101.3(4) . . . . ?
O11 C103 C109 O13 -160.1(3) . . . . ?
C108 C103 C109 O13 -42.0(4) . . . . ?
C104 C103 C109 O13 77.4(3) . . . . ?
C113 O15 C112 O14 -1.3(6) . . . . ?
C113 O15 C112 C104 -179.4(3) . . . . ?
C111 C104 C112 O14 14.0(5) . . . . ?
C105 C104 C112 O14 136.0(4) . . . . ?
C103 C104 C112 O14 -106.5(4) . . . . ?
C111 C104 C112 O15 -167.9(3) . . . . ?
C105 C104 C112 O15 -45.9(4) . . . . ?
C103 C104 C112 O15 71.6(4) . . . . ?
C106 C105 C134 C143 -16.1(15) . . . . ?
C104 C105 C134 C143 176.6(8) . . . . ?
C106 C105 C134 C135 157.1(11) . . . . ?
C104 C105 C134 C135 -10.2(17) . . . . ?
C105 C134 C135 C136 -171.0(13) . . . . ?
C143 C134 C135 C136 2(2) . . . . ?
C134 C135 C136 C137 7(2) . . . . ?
C135 C136 C137 C142 -5.4(19) . . . . ?
C135 C136 C137 C138 170.1(12) . . . . ?
C136 C137 C138 C139 -173.3(12) . . . . ?
C142 C137 C138 C139 2.1(17) . . . . ?
C137 C138 C139 C140 2.0(19) . . . . ?
C138 C139 C140 C141 -3.1(19) . . . . ?
C139 C140 C141 C142 0.0(17) . . . . ?
C136 C137 C142 C141 170.6(11) . . . . ?
C138 C137 C142 C141 -5.0(16) . . . . ?
C136 C137 C142 C143 -4.0(16) . . . . ?
C138 C137 C142 C143 -179.6(10) . . . . ?
C140 C141 C142 C137 4.0(17) . . . . ?
C140 C141 C142 C143 178.3(11) . . . . ?
C105 C134 C143 C144 -11.9(17) . . . . ?
C135 C134 C143 C144 174.0(13) . . . . ?
C105 C134 C143 C142 162.8(11) . . . . ?
C135 C134 C143 C142 -11.3(18) . . . . ?
C137 C142 C143 C134 12.6(17) . . . . ?
C141 C142 C143 C134 -161.8(12) . . . . ?
C137 C142 C143 C144 -173.1(12) . . . . ?
C141 C142 C143 C144 12.5(18) . . . . ?
C134 C143 C144 C153 25(2) . . . . ?
C142 C143 C144 C153 -149.5(14) . . . . ?
C134 C143 C144 C145 -150.5(13) . . . . ?
C142 C143 C144 C145 35(2) . . . . ?
C153 C144 C145 C146 -157.5(13) . . . . ?
C143 C144 C145 C146 18.0(19) . . . . ?
C153 C144 C145 C150 14.3(18) . . . . ?
C143 C144 C145 C150 -170.1(13) . . . . ?
C150 C145 C146 C147 9.2(15) . . . . ?
C144 C145 C146 C147 -178.7(11) . . . . ?
C145 C146 C147 C148 -2.5(15) . . . . ?
C146 C147 C148 C149 -3.8(14) . . . . ?
C147 C148 C149 C150 2.9(15) . . . . ?
C146 C145 C150 C149 -10.0(15) . . . . ?
C144 C145 C150 C149 177.7(11) . . . . ?
C146 C145 C150 C151 164.9(11) . . . . ?
C144 C145 C150 C151 -7.5(16) . . . . ?
C148 C149 C150 C145 4.2(16) . . . . ?
C148 C149 C150 C151 -170.6(11) . . . . ?
C145 C150 C151 C152 -2.0(19) . . . . ?
C149 C150 C151 C152 173.0(14) . . . . ?
C150 C151 C152 C153 4(2) . . . . ?
C105 C106 C153 C144 -14(2) . . . . ?
C107 C106 C153 C144 175.4(12) . . . . ?
C105 C106 C153 C152 162.1(13) . . . . ?
C107 C106 C153 C152 -9(2) . . . . ?
C143 C144 C153 C106 -12(3) . . . . ?
C145 C144 C153 C106 164.0(15) . . . . ?
C143 C144 C153 C152 172.1(16) . . . . ?
C145 C144 C153 C152 -12(2) . . . . ?
C151 C152 C153 C106 -173.1(16) . . . . ?
C151 C152 C153 C144 3(3) . . . . ?
C106 C105 C154 C155 162.7(15) . . . . ?
C104 C105 C154 C155 -10(2) . . . . ?
C106 C105 C154 C163 -12(2) . . . . ?
C104 C105 C154 C163 175.4(12) . . . . ?
C163 C154 C155 C156 6(3) . . . . ?
C105 C154 C155 C156 -168.5(17) . . . . ?
C154 C155 C156 C157 3(3) . . . . ?
C155 C156 C157 C162 -3(3) . . . . ?
C155 C156 C157 C158 174.7(17) . . . . ?
C156 C157 C158 C159 -171.5(18) . . . . ?
C162 C157 C158 C159 6(2) . . . . ?
C157 C158 C159 C160 -1(2) . . . . ?
C158 C159 C160 C161 -2(2) . . . . ?
C159 C160 C161 C162 -1(2) . . . . ?
C160 C161 C162 C157 6(2) . . . . ?
C160 C161 C162 C163 -179.7(16) . . . . ?
C156 C157 C162 C161 169.1(17) . . . . ?
C158 C157 C162 C161 -8(2) . . . . ?
C156 C157 C162 C163 -6(2) . . . . ?
C158 C157 C162 C163 177.2(14) . . . . ?
C155 C154 C163 C164 173(2) . . . . ?
C105 C154 C163 C164 -13(3) . . . . ?
C155 C154 C163 C162 -14(3) . . . . ?
C105 C154 C163 C162 160.3(16) . . . . ?
C161 C162 C163 C154 -160.7(18) . . . . ?
C157 C162 C163 C154 13(2) . . . . ?
C161 C162 C163 C164 12(3) . . . . ?
C157 C162 C163 C164 -173.5(17) . . . . ?
C154 C163 C164 C173 26(3) . . . . ?
C162 C163 C164 C173 -146.5(17) . . . . ?
C154 C163 C164 C165 -150.6(19) . . . . ?
C162 C163 C164 C165 37(3) . . . . ?
C163 C164 C165 C170 -169.5(18) . . . . ?
C173 C164 C165 C170 14(2) . . . . ?
C163 C164 C165 C166 12(3) . . . . ?
C173 C164 C165 C166 -164.6(17) . . . . ?
C170 C165 C166 C167 2(2) . . . . ?
C164 C165 C166 C167 -179.9(15) . . . . ?
C165 C166 C167 C168 3(2) . . . . ?
C166 C167 C168 C169 -5(2) . . . . ?
C167 C168 C169 C170 2(3) . . . . ?
C164 C165 C170 C171 -8(2) . . . . ?
C166 C165 C170 C171 170.6(15) . . . . ?
C164 C165 C170 C169 177.0(16) . . . . ?
C166 C165 C170 C169 -5(2) . . . . ?
C168 C169 C170 C165 3(3) . . . . ?
C168 C169 C170 C171 -172.4(17) . . . . ?
C165 C170 C171 C172 -2(3) . . . . ?
C169 C170 C171 C172 173.4(18) . . . . ?
C170 C171 C172 C173 5(3) . . . . ?
C163 C164 C173 C172 172.7(19) . . . . ?
C165 C164 C173 C172 -10(3) . . . . ?
C163 C164 C173 C106 -16(2) . . . . ?
C165 C164 C173 C106 161.6(16) . . . . ?
C171 C172 C173 C164 1(3) . . . . ?
C171 C172 C173 C106 -170.2(17) . . . . ?
C105 C106 C173 C164 -10(2) . . . . ?
C107 C106 C173 C164 178.2(14) . . . . ?
C105 C106 C173 C172 161.8(14) . . . . ?
C107 C106 C173 C172 -10(2) . . . . ?

#==============================================================================


#==============================================================================


#==============================================================================
#     End of CIF
#==============================================================================


####################################################################### 
# 
# 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_THMe
_database_code_depnum_ccdc_archive 'CCDC 2079533'
loop_
_audit_author_name
_audit_author_address
'Akihiro Tsurusaki'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H34 O5, C H2 Cl2, C O'
_chemical_formula_sum            'C53 H36 Cl2 O6'
_chemical_formula_weight         839.72

#==============================================================================

_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                   11.523(6)
_cell_length_b                   12.874(7)
_cell_length_c                   14.864(6)
_cell_angle_alpha                75.48(3)
_cell_angle_beta                 75.27(3)
_cell_angle_gamma                87.03(4)
_cell_volume                     2064.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5806
_cell_measurement_theta_min      3.0371
_cell_measurement_theta_max      27.4468

_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

#==============================================================================

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            16632
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         27.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.979

#==============================================================================
# REFINEMENT DATA

_reflns_number_total             8983
_reflns_number_gt                4349
_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.
;

_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)+(0.1960P)²] 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         8983
_refine_ls_number_parameters     564
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.3464
_refine_ls_wR_factor_gt          0.2776
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.093

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C8 C -0.7408(4) 0.4131(3) 1.0660(3) 0.0325(10) Uani 1 1 d . . . . .
H8 H -0.7570 0.4662 1.1018 0.039 Uiso 1 1 calc R U . . .
C3 C -0.6636(4) 0.5555(3) 0.9135(3) 0.0311(9) Uani 1 1 d . . . . .
C35 C -0.2169(4) 0.7732(3) 0.6263(3) 0.0332(10) Uani 1 1 d . . . . .
C45 C -0.5793(4) 0.9737(3) 0.7505(3) 0.0376(11) Uani 1 1 d . . . . .
H45 H -0.6467 0.9743 0.8028 0.045 Uiso 1 1 calc R U . . .
C46 C -0.5204(4) 0.8741(3) 0.7419(3) 0.0315(10) Uani 1 1 d . . . . .
C27 C -0.4091(4) 0.6780(3) 0.7145(3) 0.0336(10) Uani 1 1 d . . . . .
C7 C -0.7003(4) 0.4459(3) 0.9632(3) 0.0291(9) Uani 1 1 d . . . . .
C28 C -0.3478(4) 0.5787(3) 0.7105(3) 0.0335(10) Uani 1 1 d . . . . .
H28 H -0.3905 0.5130 0.7419 0.040 Uiso 1 1 calc R U . . .
C26 C -0.6148(4) 0.5051(3) 0.7609(3) 0.0310(9) Uani 1 1 d . . . . .
C30 C -0.1612(4) 0.6726(4) 0.6207(3) 0.0333(10) Uani 1 1 d . . . . .
C4 C -0.5990(4) 0.5770(3) 0.8189(3) 0.0303(9) Uani 1 1 d . . . . .
C36 C -0.3468(4) 0.7769(3) 0.6664(3) 0.0315(10) Uani 1 1 d . . . . .
C38 C -0.3885(4) 0.9726(3) 0.5877(3) 0.0346(10) Uani 1 1 d . . . . .
C16 C -0.6869(4) 0.3667(3) 0.9094(3) 0.0312(9) Uani 1 1 d . . . . .
C50 C -0.8004(4) 0.6418(4) 1.0377(3) 0.0381(11) Uani 1 1 d . . . . .
C15 C -0.6823(4) 0.2552(3) 0.9611(3) 0.0324(10) Uani 1 1 d . . . . .
C2 C -0.6789(4) 0.6480(3) 0.9630(3) 0.0298(9) Uani 1 1 d . . . . .
C29 C -0.2305(4) 0.5757(4) 0.6632(3) 0.0370(10) Uani 1 1 d . . . . .
H29 H -0.1942 0.5087 0.6583 0.044 Uiso 1 1 calc R U . . .
C17 C -0.6689(4) 0.4024(3) 0.8065(3) 0.0302(9) Uani 1 1 d . . . . .
C42 C -0.4194(4) 1.1648(4) 0.5247(3) 0.0384(11) Uani 1 1 d . . . . .
H42 H -0.4553 1.2306 0.5344 0.046 Uiso 1 1 calc R U . . .
C37 C -0.4163(4) 0.8743(3) 0.6660(3) 0.0343(10) Uani 1 1 d . . . . .
C9 C -0.7563(4) 0.3090(4) 1.1125(3) 0.0344(10) Uani 1 1 d . . . . .
H9 H -0.7907 0.2903 1.1797 0.041 Uiso 1 1 calc R U . . .
C44 C -0.5394(4) 1.0675(3) 0.6843(3) 0.0380(11) Uani 1 1 d . . . . .
H44 H -0.5740 1.1332 0.6950 0.046 Uiso 1 1 calc R U . . .
C14 C -0.6268(4) 0.1736(4) 0.9147(3) 0.0356(10) Uani 1 1 d . . . . .
H14 H -0.5948 0.1918 0.8472 0.043 Uiso 1 1 calc R U . . .
C33 C -0.0190(4) 0.8571(4) 0.5655(3) 0.0438(12) Uani 1 1 d . . . . .
H33 H 0.0306 0.9190 0.5499 0.053 Uiso 1 1 calc R U . . .
C25 C -0.5888(4) 0.5422(4) 0.6579(3) 0.0367(10) Uani 1 1 d . . . . .
H25 H -0.5454 0.6077 0.6276 0.044 Uiso 1 1 calc R U . . .
C43 C -0.4475(4) 1.0688(3) 0.6000(3) 0.0347(10) Uani 1 1 d . . . . .
C24 C -0.6239(5) 0.4871(4) 0.6035(3) 0.0412(11) Uani 1 1 d . . . . .
H24 H -0.6043 0.5139 0.5358 0.049 Uiso 1 1 calc R U . . .
C39 C -0.3130(4) 0.9732(4) 0.4949(3) 0.0370(10) Uani 1 1 d . . . . .
H39 H -0.2778 0.9081 0.4829 0.044 Uiso 1 1 calc R U . . .
C18 C -0.7144(4) 0.3447(4) 0.7485(3) 0.0345(10) Uani 1 1 d . . . . .
C1 C -0.6808(4) 0.7615(3) 0.8877(3) 0.0335(10) Uani 1 1 d . . . . .
C5 C -0.5293(4) 0.6783(3) 0.7752(3) 0.0317(9) Uani 1 1 d . . . . .
C6 C -0.5717(4) 0.7718(3) 0.8013(3) 0.0334(10) Uani 1 1 d . . . . .
C40 C -0.2905(4) 1.0643(4) 0.4240(3) 0.0393(11) Uani 1 1 d . . . . .
H40 H -0.2397 1.0620 0.3632 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0360(4) 0.6685(4) 0.5800(3) 0.0442(12) Uani 1 1 d . . . . .
H31 H -0.0006 0.6018 0.5728 0.053 Uiso 1 1 calc R U . . .
C13 C -0.6190(5) 0.0699(4) 0.9658(3) 0.0419(11) Uani 1 1 d . . . . .
H13 H -0.5806 0.0176 0.9335 0.050 Uiso 1 1 calc R U . . .
C32 C 0.0343(5) 0.7586(4) 0.5512(4) 0.0453(12) Uani 1 1 d . . . . .
H32 H 0.1175 0.7556 0.5220 0.054 Uiso 1 1 calc R U . . .
C11 C -0.7169(5) 0.1172(4) 1.1140(4) 0.0442(12) Uani 1 1 d . . . . .
H11 H -0.7475 0.0977 1.1817 0.053 Uiso 1 1 calc R U . . .
C12 C -0.6680(5) 0.0400(4) 1.0669(4) 0.0488(13) Uani 1 1 d . . . . .
H12 H -0.6670 -0.0328 1.1015 0.059 Uiso 1 1 calc R U . . .
C19 C -0.7928(4) 0.2543(4) 0.7883(3) 0.0368(10) Uani 1 1 d . . . . .
H19 H -0.8128 0.2251 0.8558 0.044 Uiso 1 1 calc R U . . .
C10 C -0.7223(4) 0.2255(4) 1.0633(3) 0.0369(10) Uani 1 1 d . . . . .
C23 C -0.6908(4) 0.3880(4) 0.6466(3) 0.0382(11) Uani 1 1 d . . . . .
C20 C -0.8407(5) 0.2080(4) 0.7315(4) 0.0451(12) Uani 1 1 d . . . . .
H20 H -0.8927 0.1473 0.7604 0.054 Uiso 1 1 calc R U . . .
C41 C -0.3410(4) 1.1627(4) 0.4384(4) 0.0419(11) Uani 1 1 d . . . . .
H41 H -0.3211 1.2268 0.3891 0.050 Uiso 1 1 calc R U . . .
C34 C -0.1409(4) 0.8651(4) 0.6015(3) 0.0400(11) Uani 1 1 d . . . . .
H34 H -0.1743 0.9321 0.6098 0.048 Uiso 1 1 calc R U . . .
C22 C -0.7373(5) 0.3373(4) 0.5898(4) 0.0476(13) Uani 1 1 d . . . . .
H22 H -0.7164 0.3637 0.5220 0.057 Uiso 1 1 calc R U . . .
C21 C -0.8139(5) 0.2488(4) 0.6321(4) 0.0488(13) Uani 1 1 d . . . . .
H21 H -0.8477 0.2163 0.5937 0.059 Uiso 1 1 calc R U . . .
C47 C -0.7993(5) 0.7760(4) 0.8550(3) 0.0441(12) Uani 1 1 d . . . . .
O3 O -0.8069(3) 0.7153(3) 0.7979(2) 0.0509(9) Uani 1 1 d . . . . .
O5 O -0.8892(3) 0.6102(3) 1.0063(2) 0.0426(8) Uani 1 1 d . . . . .
O4 O -0.8161(3) 0.6653(3) 1.1138(2) 0.0514(10) Uani 1 1 d . . . . .
O2 O -0.8742(4) 0.8391(3) 0.8804(3) 0.0675(12) Uani 1 1 d . . . . .
C48 C -0.9247(6) 0.7137(6) 0.7782(5) 0.081(2) Uani 1 1 d . . . . .
H48 H -0.9859 0.6916 0.8388 0.121 Uiso 1 1 calc R U . . .
H48A H -0.9243 0.6628 0.7389 0.121 Uiso 1 1 calc R U . . .
H48B H -0.9428 0.7855 0.7436 0.121 Uiso 1 1 calc R U . . .
C51 C -1.0079(5) 0.6093(5) 1.0672(5) 0.0716(19) Uani 1 1 d . . . . .
H51 H -1.0086 0.5673 1.1323 0.107 Uiso 1 1 calc R U . . .
H51A H -1.0640 0.5768 1.0421 0.107 Uiso 1 1 calc R U . . .
H51B H -1.0321 0.6830 1.0689 0.107 Uiso 1 1 calc R U . . .
Cl2 Cl 0.1796(9) 0.8449(9) 0.3092(8) 0.130(4) Uiso 0.350(3) 1 d D . P A 1
Cl1 Cl 0.3646(5) 0.6827(4) 0.3178(4) 0.0628(13) Uiso 0.350(3) 1 d D . P A 1
Cl4 Cl 0.1210(4) 0.8967(3) 0.3024(3) 0.0557(11) Uiso 0.405(3) 1 d D . P B 2
Cl3 Cl 0.3108(4) 0.7285(4) 0.2902(4) 0.0763(13) Uiso 0.405(3) 1 d D . P B 2
C49 C -0.5773(4) 0.6490(4) 1.0119(3) 0.0360(10) Uani 1 1 d . . . . .
H49 H -0.5791 0.5817 1.0609 0.054 Uiso 1 1 calc R U . . .
H49A H -0.5877 0.7094 1.0421 0.054 Uiso 1 1 calc R U . . .
H49B H -0.5001 0.6566 0.9640 0.054 Uiso 1 1 calc R U . . .
O1 O -0.6759(3) 0.8415(2) 0.9371(2) 0.0452(9) Uani 1 1 d . . . . .
H1 H -0.7360 0.8349 0.9842 0.068 Uiso 1 1 calc R U . . .
C52 C 0.3066(11) 0.7916(11) 0.2525(10) 0.042(3) Uiso 0.350(3) 1 d D . P A 1
H52 H 0.3692 0.8487 0.2269 0.051 Uiso 0.350(3) 1 calc R U P A 1
H52A H 0.2903 0.7715 0.1968 0.051 Uiso 0.350(3) 1 calc R U P A 1
C53 C 0.1650(12) 0.7699(12) 0.2814(14) 0.065(5) Uiso 0.405(3) 1 d D . P B 2
H53 H 0.1582 0.7701 0.2163 0.078 Uiso 0.405(3) 1 calc R U P B 2
H53A H 0.1071 0.7156 0.3277 0.078 Uiso 0.405(3) 1 calc R U P B 2
Cl5 Cl 0.3053(9) 0.6905(7) 0.3368(7) 0.078(2) Uiso 0.244(3) 1 d D . P C 3
Cl6 Cl 0.1689(7) 0.8773(6) 0.3048(4) 0.0383(14) Uiso 0.244(3) 1 d D . P C 3
C54 C 0.1682(19) 0.7405(14) 0.314(2) 0.069(8) Uiso 0.244(3) 1 d D . P C 3
H54 H 0.1590 0.7263 0.2541 0.083 Uiso 0.244(3) 1 calc R U P C 3
H54A H 0.1007 0.7054 0.3675 0.083 Uiso 0.244(3) 1 calc R U P C 3
O6 O 0.0670(5) 0.9275(6) 0.0727(4) 0.0372(18) Uiso 0.629(12) 1 d D . P D -1
O7 O 0.0755(6) 0.9893(6) 0.0376(5) 0.020(3) Uiso 0.371(12) 1 d D . P D -2
C56 C 0.0846(16) 0.8880(10) 0.0923(11) 0.055(5) Uiso 0.371(12) 1 d D . P D -2
C55 C -0.0328(15) 0.9608(15) 0.0187(15) 0.167(9) Uiso 0.629(12) 1 d D . P D -1


#==============================================================================

# MOLECULAR GEOMETRY

_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
C8 C9 1.343(6) . ?
C8 C7 1.437(6) . ?
C3 C4 1.380(6) . ?
C3 C7 1.448(6) . ?
C3 C2 1.531(6) . ?
C35 C34 1.424(6) . ?
C35 C30 1.427(6) . ?
C35 C36 1.468(6) . ?
C45 C44 1.367(6) . ?
C45 C46 1.438(6) . ?
C46 C37 1.422(6) . ?
C46 C6 1.447(6) . ?
C27 C36 1.422(6) . ?
C27 C28 1.436(6) . ?
C27 C5 1.448(6) . ?
C7 C16 1.426(6) . ?
C28 C29 1.360(6) . ?
C26 C17 1.420(6) . ?
C26 C25 1.441(6) . ?
C26 C4 1.459(6) . ?
C30 C31 1.419(7) . ?
C30 C29 1.429(6) . ?
C4 C5 1.479(6) . ?
C36 C37 1.453(6) . ?
C38 C43 1.411(6) . ?
C38 C39 1.430(6) . ?
C38 C37 1.475(6) . ?
C16 C17 1.446(6) . ?
C16 C15 1.453(6) . ?
C50 O4 1.211(5) . ?
C50 O5 1.345(6) . ?
C50 C2 1.542(6) . ?
C15 C10 1.428(6) . ?
C15 C14 1.434(6) . ?
C2 C49 1.528(6) . ?
C2 C1 1.605(6) . ?
C17 C18 1.471(6) . ?
C42 C41 1.374(7) . ?
C42 C43 1.432(6) . ?
C9 C10 1.431(6) . ?
C44 C43 1.417(7) . ?
C14 C13 1.371(6) . ?
C33 C34 1.379(7) . ?
C33 C32 1.420(7) . ?
C25 C24 1.343(6) . ?
C24 C23 1.440(7) . ?
C39 C40 1.351(6) . ?
C18 C19 1.418(6) . ?
C18 C23 1.435(6) . ?
C1 O1 1.417(5) . ?
C1 C6 1.536(6) . ?
C1 C47 1.550(7) . ?
C5 C6 1.385(6) . ?
C40 C41 1.409(7) . ?
C31 C32 1.363(7) . ?
C13 C12 1.423(7) . ?
C11 C12 1.373(7) . ?
C11 C10 1.415(6) . ?
C19 C20 1.378(6) . ?
C23 C22 1.404(6) . ?
C20 C21 1.397(7) . ?
C22 C21 1.392(7) . ?
C47 O2 1.210(6) . ?
C47 O3 1.310(6) . ?
O3 C48 1.462(7) . ?
O5 C51 1.434(6) . ?
Cl2 C52 1.697(13) . ?
Cl1 C52 1.705(13) . ?
Cl4 C53 1.762(14) . ?
Cl3 C53 1.764(13) . ?
Cl5 C54 1.754(17) . ?
Cl6 C54 1.731(17) . ?
O6 C55 1.549(10) . ?
O7 C56 1.367(9) . ?

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
C9 C8 C7 121.3(4) . . ?
C4 C3 C7 118.9(4) . . ?
C4 C3 C2 117.0(4) . . ?
C7 C3 C2 123.7(4) . . ?
C34 C35 C30 117.7(4) . . ?
C34 C35 C36 122.3(4) . . ?
C30 C35 C36 119.6(4) . . ?
C44 C45 C46 120.7(4) . . ?
C37 C46 C45 119.4(4) . . ?
C37 C46 C6 118.4(4) . . ?
C45 C46 C6 121.8(4) . . ?
C36 C27 C28 119.6(4) . . ?
C36 C27 C5 119.8(4) . . ?
C28 C27 C5 120.3(4) . . ?
C16 C7 C8 119.0(4) . . ?
C16 C7 C3 119.1(4) . . ?
C8 C7 C3 121.7(4) . . ?
C29 C28 C27 121.9(4) . . ?
C17 C26 C25 119.5(4) . . ?
C17 C26 C4 119.8(4) . . ?
C25 C26 C4 120.3(4) . . ?
C31 C30 C35 120.0(4) . . ?
C31 C30 C29 120.3(4) . . ?
C35 C30 C29 119.5(4) . . ?
C3 C4 C26 118.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
C26 C4 C5 121.3(3) . . ?
C27 C36 C37 117.0(4) . . ?
C27 C36 C35 117.8(4) . . ?
C37 C36 C35 125.1(4) . . ?
C43 C38 C39 117.4(4) . . ?
C43 C38 C37 119.5(4) . . ?
C39 C38 C37 122.8(4) . . ?
C7 C16 C17 118.3(4) . . ?
C7 C16 C15 117.4(4) . . ?
C17 C16 C15 124.1(4) . . ?
O4 C50 O5 123.6(4) . . ?
O4 C50 C2 125.0(4) . . ?
O5 C50 C2 111.3(4) . . ?
C10 C15 C14 117.1(4) . . ?
C10 C15 C16 119.9(4) . . ?
C14 C15 C16 122.6(4) . . ?
C49 C2 C3 110.5(4) . . ?
C49 C2 C50 109.3(3) . . ?
C3 C2 C50 112.1(3) . . ?
C49 C2 C1 109.2(3) . . ?
C3 C2 C1 111.2(3) . . ?
C50 C2 C1 104.3(3) . . ?
C28 C29 C30 120.6(4) . . ?
C26 C17 C16 117.2(4) . . ?
C26 C17 C18 118.3(4) . . ?
C16 C17 C18 124.1(4) . . ?
C41 C42 C43 120.5(4) . . ?
C46 C37 C36 118.9(4) . . ?
C46 C37 C38 117.7(4) . . ?
C36 C37 C38 123.2(4) . . ?
C8 C9 C10 121.7(4) . . ?
C45 C44 C43 121.5(4) . . ?
C13 C14 C15 121.5(4) . . ?
C34 C33 C32 121.6(5) . . ?
C24 C25 C26 122.1(4) . . ?
C38 C43 C44 119.5(4) . . ?
C38 C43 C42 119.7(4) . . ?
C44 C43 C42 120.7(4) . . ?
C25 C24 C23 120.8(4) . . ?
C40 C39 C38 121.5(4) . . ?
C19 C18 C23 116.9(4) . . ?
C19 C18 C17 123.6(4) . . ?
C23 C18 C17 119.1(4) . . ?
O1 C1 C6 110.4(3) . . ?
O1 C1 C47 107.6(4) . . ?
C6 C1 C47 110.9(4) . . ?
O1 C1 C2 106.5(3) . . ?
C6 C1 C2 109.9(3) . . ?
C47 C1 C2 111.3(3) . . ?
C6 C5 C27 118.9(4) . . ?
C6 C5 C4 120.3(4) . . ?
C27 C5 C4 120.3(4) . . ?
C5 C6 C46 119.5(4) . . ?
C5 C6 C1 117.1(4) . . ?
C46 C6 C1 123.1(4) . . ?
C39 C40 C41 121.2(4) . . ?
C32 C31 C30 121.1(5) . . ?
C14 C13 C12 120.5(5) . . ?
C31 C32 C33 118.9(5) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C13 119.4(4) . . ?
C20 C19 C18 121.6(4) . . ?
C11 C10 C15 120.1(4) . . ?
C11 C10 C9 121.4(4) . . ?
C15 C10 C9 118.2(4) . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 C24 120.0(4) . . ?
C18 C23 C24 119.5(4) . . ?
C19 C20 C21 120.9(4) . . ?
C42 C41 C40 119.3(4) . . ?
C33 C34 C35 120.1(5) . . ?
C21 C22 C23 120.4(5) . . ?
C22 C21 C20 119.5(4) . . ?
O2 C47 O3 125.4(5) . . ?
O2 C47 C1 121.4(5) . . ?
O3 C47 C1 113.3(4) . . ?
C47 O3 C48 114.7(5) . . ?
C50 O5 C51 116.0(4) . . ?
Cl2 C52 Cl1 117.5(9) . . ?
Cl4 C53 Cl3 116.7(9) . . ?
Cl6 C54 Cl5 107.5(11) . . ?

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
C44 C45 C46 C37 2.8(7) . . . . ?
C44 C45 C46 C6 -169.8(4) . . . . ?
C9 C8 C7 C16 5.8(6) . . . . ?
C9 C8 C7 C3 -169.2(4) . . . . ?
C4 C3 C7 C16 -10.5(6) . . . . ?
C2 C3 C7 C16 177.1(4) . . . . ?
C4 C3 C7 C8 164.5(4) . . . . ?
C2 C3 C7 C8 -7.9(6) . . . . ?
C36 C27 C28 C29 1.1(6) . . . . ?
C5 C27 C28 C29 -172.4(4) . . . . ?
C34 C35 C30 C31 -7.9(6) . . . . ?
C36 C35 C30 C31 178.6(4) . . . . ?
C34 C35 C30 C29 167.1(4) . . . . ?
C36 C35 C30 C29 -6.4(6) . . . . ?
C7 C3 C4 C26 26.9(6) . . . . ?
C2 C3 C4 C26 -160.3(4) . . . . ?
C7 C3 C4 C5 -161.3(4) . . . . ?
C2 C3 C4 C5 11.5(6) . . . . ?
C17 C26 C4 C3 -16.3(6) . . . . ?
C25 C26 C4 C3 156.4(4) . . . . ?
C17 C26 C4 C5 172.0(4) . . . . ?
C25 C26 C4 C5 -15.3(6) . . . . ?
C28 C27 C36 C37 174.8(4) . . . . ?
C5 C27 C36 C37 -11.7(6) . . . . ?
C28 C27 C36 C35 -8.8(6) . . . . ?
C5 C27 C36 C35 164.8(4) . . . . ?
C34 C35 C36 C27 -161.8(4) . . . . ?
C30 C35 C36 C27 11.4(6) . . . . ?
C34 C35 C36 C37 14.3(7) . . . . ?
C30 C35 C36 C37 -172.5(4) . . . . ?
C8 C7 C16 C17 168.1(4) . . . . ?
C3 C7 C16 C17 -16.7(6) . . . . ?
C8 C7 C16 C15 -16.9(6) . . . . ?
C3 C7 C16 C15 158.3(4) . . . . ?
C7 C16 C15 C10 16.7(6) . . . . ?
C17 C16 C15 C10 -168.6(4) . . . . ?
C7 C16 C15 C14 -156.4(4) . . . . ?
C17 C16 C15 C14 18.3(7) . . . . ?
C4 C3 C2 C49 -91.0(5) . . . . ?
C7 C3 C2 C49 81.5(5) . . . . ?
C4 C3 C2 C50 146.8(4) . . . . ?
C7 C3 C2 C50 -40.7(6) . . . . ?
C4 C3 C2 C1 30.5(5) . . . . ?
C7 C3 C2 C1 -157.1(4) . . . . ?
O4 C50 C2 C49 19.8(6) . . . . ?
O5 C50 C2 C49 -162.3(4) . . . . ?
O4 C50 C2 C3 142.7(5) . . . . ?
O5 C50 C2 C3 -39.4(5) . . . . ?
O4 C50 C2 C1 -96.8(5) . . . . ?
O5 C50 C2 C1 81.0(4) . . . . ?
C27 C28 C29 C30 4.2(6) . . . . ?
C31 C30 C29 C28 173.5(4) . . . . ?
C35 C30 C29 C28 -1.5(6) . . . . ?
C25 C26 C17 C16 176.6(4) . . . . ?
C4 C26 C17 C16 -10.6(6) . . . . ?
C25 C26 C17 C18 -9.7(6) . . . . ?
C4 C26 C17 C18 163.1(4) . . . . ?
C7 C16 C17 C26 26.8(6) . . . . ?
C15 C16 C17 C26 -147.8(4) . . . . ?
C7 C16 C17 C18 -146.5(4) . . . . ?
C15 C16 C17 C18 38.9(7) . . . . ?
C45 C46 C37 C36 170.5(4) . . . . ?
C6 C46 C37 C36 -16.7(6) . . . . ?
C45 C46 C37 C38 -12.9(6) . . . . ?
C6 C46 C37 C38 160.0(4) . . . . ?
C27 C36 C37 C46 26.6(6) . . . . ?
C35 C36 C37 C46 -149.5(4) . . . . ?
C27 C36 C37 C38 -149.8(4) . . . . ?
C35 C36 C37 C38 34.0(6) . . . . ?
C43 C38 C37 C46 14.0(6) . . . . ?
C39 C38 C37 C46 -159.2(4) . . . . ?
C43 C38 C37 C36 -169.5(4) . . . . ?
C39 C38 C37 C36 17.3(7) . . . . ?
C7 C8 C9 C10 6.2(7) . . . . ?
C46 C45 C44 C43 6.7(7) . . . . ?
C10 C15 C14 C13 3.8(6) . . . . ?
C16 C15 C14 C13 177.1(4) . . . . ?
C17 C26 C25 C24 6.2(7) . . . . ?
C4 C26 C25 C24 -166.6(5) . . . . ?
C39 C38 C43 C44 168.6(4) . . . . ?
C37 C38 C43 C44 -5.0(6) . . . . ?
C39 C38 C43 C42 -7.3(6) . . . . ?
C37 C38 C43 C42 179.1(4) . . . . ?
C45 C44 C43 C38 -5.5(7) . . . . ?
C45 C44 C43 C42 170.4(4) . . . . ?
C41 C42 C43 C38 4.0(7) . . . . ?
C41 C42 C43 C44 -171.9(4) . . . . ?
C26 C25 C24 C23 0.6(7) . . . . ?
C43 C38 C39 C40 5.6(7) . . . . ?
C37 C38 C39 C40 178.9(4) . . . . ?
C26 C17 C18 C19 -165.4(4) . . . . ?
C16 C17 C18 C19 7.8(7) . . . . ?
C26 C17 C18 C23 6.9(6) . . . . ?
C16 C17 C18 C23 -179.9(4) . . . . ?
C49 C2 C1 O1 -48.7(4) . . . . ?
C3 C2 C1 O1 -170.9(3) . . . . ?
C50 C2 C1 O1 68.0(4) . . . . ?
C49 C2 C1 C6 71.0(4) . . . . ?
C3 C2 C1 C6 -51.3(5) . . . . ?
C50 C2 C1 C6 -172.3(4) . . . . ?
C49 C2 C1 C47 -165.7(4) . . . . ?
C3 C2 C1 C47 72.0(4) . . . . ?
C50 C2 C1 C47 -49.0(4) . . . . ?
C36 C27 C5 C6 -13.4(6) . . . . ?
C28 C27 C5 C6 160.1(4) . . . . ?
C36 C27 C5 C4 174.7(4) . . . . ?
C28 C27 C5 C4 -11.8(6) . . . . ?
C3 C4 C5 C6 -35.1(6) . . . . ?
C26 C4 C5 C6 136.4(4) . . . . ?
C3 C4 C5 C27 136.6(4) . . . . ?
C26 C4 C5 C27 -51.8(6) . . . . ?
C27 C5 C6 C46 23.9(6) . . . . ?
C4 C5 C6 C46 -164.2(4) . . . . ?
C27 C5 C6 C1 -162.0(4) . . . . ?
C4 C5 C6 C1 9.9(6) . . . . ?
C37 C46 C6 C5 -8.9(6) . . . . ?
C45 C46 C6 C5 163.8(4) . . . . ?
C37 C46 C6 C1 177.4(4) . . . . ?
C45 C46 C6 C1 -9.9(7) . . . . ?
O1 C1 C6 C5 148.8(4) . . . . ?
C47 C1 C6 C5 -92.0(5) . . . . ?
C2 C1 C6 C5 31.5(5) . . . . ?
O1 C1 C6 C46 -37.4(6) . . . . ?
C47 C1 C6 C46 81.9(5) . . . . ?
C2 C1 C6 C46 -154.6(4) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C35 C30 C31 C32 4.1(7) . . . . ?
C29 C30 C31 C32 -170.9(4) . . . . ?
C15 C14 C13 C12 1.1(7) . . . . ?
C30 C31 C32 C33 2.2(7) . . . . ?
C34 C33 C32 C31 -4.6(7) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C14 C13 C12 C11 -4.0(8) . . . . ?
C23 C18 C19 C20 2.3(7) . . . . ?
C17 C18 C19 C20 174.7(5) . . . . ?
C12 C11 C10 C15 3.2(7) . . . . ?
C12 C11 C10 C9 -170.6(5) . . . . ?
C14 C15 C10 C11 -5.9(6) . . . . ?
C16 C15 C10 C11 -179.3(4) . . . . ?
C14 C15 C10 C9 168.1(4) . . . . ?
C16 C15 C10 C9 -5.4(6) . . . . ?
C8 C9 C10 C11 167.6(4) . . . . ?
C8 C9 C10 C15 -6.3(7) . . . . ?
C19 C18 C23 C22 -4.4(7) . . . . ?
C17 C18 C23 C22 -177.2(4) . . . . ?
C19 C18 C23 C24 172.5(4) . . . . ?
C17 C18 C23 C24 -0.3(7) . . . . ?
C25 C24 C23 C22 173.4(5) . . . . ?
C25 C24 C23 C18 -3.5(7) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C43 C42 C41 C40 1.4(7) . . . . ?
C39 C40 C41 C42 -3.4(7) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C30 C35 C34 C33 5.5(6) . . . . ?
C36 C35 C34 C33 178.9(4) . . . . ?
C18 C23 C22 C21 4.6(8) . . . . ?
C24 C23 C22 C21 -172.3(5) . . . . ?
C23 C22 C21 C20 -2.4(8) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
O1 C1 C47 O2 -7.2(6) . . . . ?
C6 C1 C47 O2 -128.1(5) . . . . ?
C2 C1 C47 O2 109.1(5) . . . . ?
O1 C1 C47 O3 171.8(4) . . . . ?
C6 C1 C47 O3 50.9(5) . . . . ?
C2 C1 C47 O3 -71.9(5) . . . . ?
O2 C47 O3 C48 -10.5(7) . . . . ?
C1 C47 O3 C48 170.5(4) . . . . ?
O4 C50 O5 C51 2.3(7) . . . . ?
C2 C50 O5 C51 -175.6(4) . . . . ?

#==============================================================================

####################################################################### 
# 
# 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_THOHd
_database_code_depnum_ccdc_archive 'CCDC 2079532'
loop_
_audit_author_name
_audit_author_address
'Akihiro Tsurusaki'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H34 O5, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H54 O7'
_chemical_formula_weight         875.02

#==============================================================================

_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                   11.541(4)
_cell_length_b                   14.334(7)
_cell_length_c                   15.473(6)
_cell_angle_alpha                94.345(16)
_cell_angle_beta                 108.46(2)
_cell_angle_gamma                110.631(14)
_cell_volume                     2221.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5144
_cell_measurement_theta_min      3.0058
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

#==============================================================================

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            22810
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989

#==============================================================================
# REFINEMENT DATA

_reflns_number_total             9989
_reflns_number_gt                6825
_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.
;

_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)+(0.1664P)²] 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         9989
_refine_ls_number_parameters     597
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2486
_refine_ls_wR_factor_gt          0.2263
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.075

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.92655(16) 0.60419(13) 0.02622(11) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.60905(15) 0.48095(13) 0.04335(12) 0.0417(4) Uani 1 1 d . . . . .
H1 H 0.5797 0.4801 -0.0139 0.062 Uiso 1 1 calc R U . . .
O5 O 0.69790(16) 0.55665(14) 0.25162(12) 0.0469(5) Uani 1 1 d . . . . .
C35 C 0.9285(2) 0.32119(15) 0.34980(14) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.97654(19) 0.79964(15) 0.25569(14) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.72017(18) 0.53192(14) -0.08173(12) 0.0491(5) Uani 1 1 d . . . . .
C26 C 1.13883(19) 0.69361(15) 0.25187(13) 0.0247(4) Uani 1 1 d . . . . .
C5 C 0.93292(19) 0.52723(15) 0.21236(14) 0.0260(4) Uani 1 1 d . . . . .
C4 C 0.99758(19) 0.63969(15) 0.22775(14) 0.0255(4) Uani 1 1 d . . . . .
C18 C 1.32576(19) 0.85446(15) 0.27008(13) 0.0262(4) Uani 1 1 d . . . . .
C19 C 1.3771(2) 0.95941(16) 0.26864(15) 0.0318(5) Uani 1 1 d . . . . .
H19 H 1.3277 0.9985 0.2751 0.038 Uiso 1 1 calc R U . . .
C25 C 1.2175(2) 0.63971(15) 0.23934(14) 0.0281(4) Uani 1 1 d . . . . .
H25 H 1.1802 0.5673 0.2272 0.034 Uiso 1 1 calc R U . . .
C27 C 0.97706(19) 0.47532(15) 0.28444(14) 0.0260(4) Uani 1 1 d . . . . .
C17 C 1.19629(19) 0.80116(15) 0.27584(13) 0.0243(4) Uani 1 1 d . . . . .
C16 C 1.11625(19) 0.85091(15) 0.29828(14) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.91813(19) 0.69384(15) 0.20915(14) 0.0261(4) Uani 1 1 d . . . . .
C22 C 1.5251(2) 0.84822(17) 0.24893(15) 0.0345(5) Uani 1 1 d . . . . .
H22 H 1.5764 0.8106 0.2427 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7736(2) 0.63995(16) 0.14137(15) 0.0320(5) Uani 1 1 d . . . . .
C24 C 1.3437(2) 0.68932(16) 0.24441(14) 0.0295(5) Uani 1 1 d . . . . .
H24 H 1.3956 0.6517 0.2400 0.035 Uiso 1 1 calc R U . . .
C29 C 1.1038(2) 0.48428(16) 0.44577(15) 0.0327(5) Uani 1 1 d . . . . .
H29 H 1.1745 0.5223 0.5030 0.039 Uiso 1 1 calc R U . . .
O4 O 0.58419(17) 0.64256(15) 0.17551(15) 0.0571(5) Uani 1 1 d . . . . .
C23 C 1.4002(2) 0.79765(16) 0.25634(14) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.8171(2) 0.47410(16) 0.13714(14) 0.0293(4) Uani 1 1 d . . . . .
C15 C 1.1705(2) 0.94281(15) 0.36857(14) 0.0272(4) Uani 1 1 d . . . . .
C28 C 1.0751(2) 0.53120(16) 0.37382(14) 0.0297(5) Uani 1 1 d . . . . .
H28 H 1.1213 0.6028 0.3831 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8932(2) 0.84887(17) 0.27066(15) 0.0319(5) Uani 1 1 d . . . . .
H8 H 0.7994 0.8162 0.2393 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8270(2) 0.31335(15) 0.17488(15) 0.0311(5) Uani 1 1 d . . . . .
C31 C 1.0466(2) 0.33239(17) 0.51516(15) 0.0357(5) Uani 1 1 d . . . . .
H31 H 1.1174 0.3697 0.5725 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0853(2) 0.98952(17) 0.38184(16) 0.0335(5) Uani 1 1 d . . . . .
C30 C 1.0290(2) 0.37865(16) 0.43642(15) 0.0299(5) Uani 1 1 d . . . . .
C36 C 0.9128(2) 0.36856(15) 0.26906(14) 0.0274(4) Uani 1 1 d . . . . .
C47 C 0.7956(2) 0.55662(17) -0.00200(16) 0.0355(5) Uani 1 1 d . . . . .
C34 C 0.8392(2) 0.22225(16) 0.34807(16) 0.0350(5) Uani 1 1 d . . . . .
H34 H 0.7663 0.1842 0.2919 0.042 Uiso 1 1 calc R U . . .
C20 C 1.4962(2) 1.00597(17) 0.25819(16) 0.0370(5) Uani 1 1 d . . . . .
H20 H 1.5272 1.0762 0.2560 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9471(2) 0.94159(18) 0.32918(16) 0.0355(5) Uani 1 1 d . . . . .
H9 H 0.8908 0.9748 0.3348 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7681(2) 0.36467(16) 0.11231(15) 0.0320(5) Uani 1 1 d . . . . .
C32 C 0.9629(3) 0.23511(18) 0.50907(16) 0.0383(5) Uani 1 1 d . . . . .
H32 H 0.9771 0.2042 0.5615 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8559(2) 0.18079(17) 0.42544(16) 0.0378(5) Uani 1 1 d . . . . .
H33 H 0.7946 0.1146 0.4225 0.045 Uiso 1 1 calc R U . . .
C21 C 1.5733(2) 0.95053(17) 0.25058(16) 0.0366(5) Uani 1 1 d . . . . .
H21 H 1.6581 0.9840 0.2466 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6741(2) 0.61383(18) 0.19080(17) 0.0385(5) Uani 1 1 d . . . . .
C11 C 1.1367(3) 1.07720(18) 0.45265(17) 0.0418(6) Uani 1 1 d . . . . .
H11 H 1.0805 1.1105 0.4583 0.050 Uiso 1 1 calc R U . . .
C1 C 0.7487(2) 0.53556(16) 0.08033(15) 0.0322(5) Uani 1 1 d . . . . .
C38 C 0.8062(2) 0.20899(16) 0.14028(16) 0.0372(5) Uani 1 1 d . . . . .
C14 C 1.3040(2) 0.98286(16) 0.43554(15) 0.0321(5) Uani 1 1 d . . . . .
H14 H 1.3627 0.9515 0.4312 0.039 Uiso 1 1 calc R U . . .
C13 C 1.3482(2) 1.06560(17) 0.50560(17) 0.0398(6) Uani 1 1 d . . . . .
H13 H 1.4365 1.0899 0.5500 0.048 Uiso 1 1 calc R U . . .
C12 C 1.2656(3) 1.11506(19) 0.51315(18) 0.0458(6) Uani 1 1 d . . . . .
H12 H 1.2992 1.1747 0.5601 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8909(3) 0.16235(17) 0.18502(17) 0.0426(6) Uani 1 1 d . . . . .
H39 H 0.9649 0.1994 0.2409 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7045(3) 0.15432(18) 0.05277(17) 0.0453(6) Uani 1 1 d . . . . .
C44 C 0.6359(3) 0.20611(19) -0.00308(18) 0.0496(7) Uani 1 1 d . . . . .
H44 H 0.5644 0.1688 -0.0601 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7380(2) 0.70612(19) 0.07229(18) 0.0439(6) Uani 1 1 d . . . . .
H49 H 0.6551 0.6643 0.0200 0.066 Uiso 1 1 calc R U . . .
H49A H 0.8099 0.7342 0.0488 0.066 Uiso 1 1 calc R U . . .
H49B H 0.7262 0.7620 0.1039 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6691(3) 0.30711(18) 0.02236(17) 0.0435(6) Uani 1 1 d . . . . .
H45 H 0.6266 0.3406 -0.0195 0.052 Uiso 1 1 calc R U . . .
C48 C 0.9817(3) 0.6328(2) -0.04451(18) 0.0523(7) Uani 1 1 d . . . . .
H48 H 0.9700 0.5713 -0.0846 0.078 Uiso 1 1 calc R U . . .
H48A H 1.0768 0.6764 -0.0145 0.078 Uiso 1 1 calc R U . . .
H48B H 0.9357 0.6701 -0.0823 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7585(4) 0.0080(2) 0.0675(2) 0.0772(12) Uani 1 1 d . . . . .
H41 H 0.7393 -0.0616 0.0456 0.093 Uiso 1 1 calc R U . . .
C40 C 0.8682(4) 0.0644(2) 0.1493(2) 0.0617(9) Uani 1 1 d . . . . .
H40 H 0.9271 0.0346 0.1801 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6010(3) 0.5203(3) 0.2952(2) 0.0713(9) Uani 1 1 d . . . . .
H51 H 0.6085 0.5774 0.3387 0.107 Uiso 1 1 calc R U . . .
H51A H 0.6176 0.4685 0.3292 0.107 Uiso 1 1 calc R U . . .
H51B H 0.5112 0.4904 0.2472 0.107 Uiso 1 1 calc R U . . .
C42 C 0.6803(4) 0.0525(2) 0.0199(2) 0.0631(9) Uani 1 1 d . . . . .
H42 H 0.6079 0.0146 -0.0366 0.076 Uiso 1 1 calc R U . . .
O6 O 0.4445(3) 0.3336(3) 0.3989(2) 0.1050(10) Uani 1 1 d . . . . .
C52 C 0.6022(4) 0.2641(3) 0.4596(3) 0.0879(12) Uani 1 1 d . . . . .
H52 H 0.5387 0.2037 0.4108 0.132 Uiso 1 1 calc R U . . .
H52A H 0.6458 0.2427 0.5151 0.132 Uiso 1 1 calc R U . . .
H52B H 0.6694 0.3063 0.4371 0.132 Uiso 1 1 calc R U . . .
C53 C 0.5305(4) 0.3239(3) 0.4834(4) 0.0957(13) Uani 1 1 d . . . . .
H53 H 0.4782 0.2886 0.5198 0.115 Uiso 1 1 calc R U . . .
H53A H 0.5949 0.3921 0.5215 0.115 Uiso 1 1 calc R U . . .
C55 C 0.2662(4) 0.3816(4) 0.3125(4) 0.1054(15) Uani 1 1 d . . . . .
H55 H 0.3249 0.4367 0.2931 0.158 Uiso 1 1 calc R U . . .
H55A H 0.1939 0.3991 0.3183 0.158 Uiso 1 1 calc R U . . .
H55B H 0.2288 0.3182 0.2658 0.158 Uiso 1 1 calc R U . . .
C54 C 0.3480(6) 0.3669(5) 0.4089(5) 0.138(2) Uani 1 1 d . . . . .
H54 H 0.3918 0.4323 0.4551 0.165 Uiso 1 1 calc R U . . .
H54A H 0.2875 0.3161 0.4318 0.165 Uiso 1 1 calc R U . . .
O8 O 0.2134(6) 0.1540(4) 0.1406(4) 0.073(2) Uiso 0.421(8) 1 d D . P A 2
C58 C 0.3721(10) 0.2243(8) 0.1773(9) 0.120(3) Uiso 0.579(8) 1 d . . P A 1
H58 H 0.3310 0.2732 0.1580 0.145 Uiso 0.579(8) 1 calc R U P A 1
H58A H 0.4053 0.2345 0.2461 0.145 Uiso 0.579(8) 1 calc R U P A 1
C57 C 0.1804(11) 0.1587(9) 0.0624(9) 0.137(4) Uiso 0.579(8) 1 d D . P A 1
H57 H 0.1772 0.2201 0.0937 0.164 Uiso 0.579(8) 1 calc R U P A 1
H57A H 0.2113 0.1766 0.0107 0.164 Uiso 0.579(8) 1 calc R U P A 1
C56 C 0.051(2) 0.0804(14) 0.0255(17) 0.269(10) Uiso 0.579(8) 1 d D . P A 1
H56 H -0.0092 0.1038 -0.0187 0.403 Uiso 0.579(8) 1 calc R U P A 1
H56A H 0.0534 0.0199 -0.0066 0.403 Uiso 0.579(8) 1 calc R U P A 1
H56B H 0.0193 0.0633 0.0763 0.403 Uiso 0.579(8) 1 calc R U P A 1
O7 O 0.2848(16) 0.1257(11) 0.1356(10) 0.241(6) Uiso 0.579(8) 1 d . . P A 1
C60 C 0.0544(19) -0.0756(12) 0.0698(14) 0.172(7) Uiso 0.421(8) 1 d D . P A 2
H60 H 0.0795 -0.1152 0.1159 0.258 Uiso 0.421(8) 1 calc R U P A 2
H60A H -0.0400 -0.0888 0.0533 0.258 Uiso 0.421(8) 1 calc R U P A 2
H60B H 0.0699 -0.0957 0.0138 0.258 Uiso 0.421(8) 1 calc R U P A 2
C61 C 0.142(4) 0.0423(14) 0.112(3) 0.37(2) Uiso 0.421(8) 1 d D . P A 2
H61 H 0.1194 0.0383 0.1692 0.450 Uiso 0.421(8) 1 calc R U P A 2
H61A H 0.2258 0.0316 0.1309 0.450 Uiso 0.421(8) 1 calc R U P A 2
C59 C 0.4707(9) 0.2334(6) 0.1441(7) 0.058(2) Uiso 0.579(8) 1 d . . P A 1
H59 H 0.5410 0.3022 0.1693 0.087 Uiso 0.579(8) 1 calc R U P A 1
H59A H 0.5078 0.1831 0.1631 0.087 Uiso 0.579(8) 1 calc R U P A 1
H59B H 0.4343 0.2214 0.0759 0.087 Uiso 0.579(8) 1 calc R U P A 1
C63 C 0.4927(13) 0.2480(9) 0.1637(10) 0.068(4) Uiso 0.421(8) 1 d . . P A 2
H63 H 0.5464 0.3072 0.1454 0.102 Uiso 0.421(8) 1 calc R U P A 2
H63A H 0.5279 0.2571 0.2317 0.102 Uiso 0.421(8) 1 calc R U P A 2
H63B H 0.4965 0.1862 0.1352 0.102 Uiso 0.421(8) 1 calc R U P A 2
C62 C 0.339(3) 0.237(3) 0.128(3) 0.34(2) Uiso 0.421(8) 1 d D . P A 2
H62 H 0.3436 0.3036 0.1558 0.411 Uiso 0.421(8) 1 calc R U P A 2
H62A H 0.3126 0.2337 0.0605 0.411 Uiso 0.421(8) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C47 1.323(3) . ?
O3 C48 1.448(3) . ?
O1 C1 1.414(3) . ?
O5 C50 1.321(3) . ?
O5 C51 1.449(3) . ?
C35 C30 1.412(3) . ?
C35 C34 1.422(3) . ?
C35 C36 1.458(3) . ?
C7 C16 1.412(3) . ?
C7 C8 1.439(3) . ?
C7 C3 1.442(3) . ?
O2 C47 1.201(3) . ?
C26 C17 1.411(3) . ?
C26 C25 1.429(3) . ?
C26 C4 1.441(3) . ?
C5 C6 1.373(3) . ?
C5 C27 1.446(3) . ?
C5 C4 1.481(3) . ?
C4 C3 1.376(3) . ?
C18 C19 1.414(3) . ?
C18 C23 1.424(3) . ?
C18 C17 1.454(3) . ?
C19 C20 1.368(3) . ?
C25 C24 1.350(3) . ?
C27 C36 1.408(3) . ?
C27 C28 1.427(3) . ?
C17 C16 1.453(3) . ?
C16 C15 1.442(3) . ?
C3 C2 1.530(3) . ?
C22 C21 1.368(3) . ?
C22 C23 1.414(3) . ?
C2 C50 1.530(3) . ?
C2 C49 1.537(3) . ?
C2 C1 1.589(3) . ?
C24 C23 1.427(3) . ?
C29 C28 1.356(3) . ?
C29 C30 1.423(3) . ?
O4 C50 1.209(3) . ?
C6 C46 1.440(3) . ?
C6 C1 1.529(3) . ?
C15 C10 1.425(3) . ?
C15 C14 1.433(3) . ?
C8 C9 1.361(3) . ?
C37 C46 1.409(3) . ?
C37 C36 1.446(3) . ?
C37 C38 1.458(3) . ?
C31 C32 1.364(3) . ?
C31 C30 1.423(3) . ?
C10 C11 1.409(3) . ?
C10 C9 1.414(3) . ?
C47 C1 1.545(3) . ?
C34 C33 1.366(3) . ?
C20 C21 1.410(3) . ?
C46 C45 1.442(3) . ?
C32 C33 1.401(3) . ?
C11 C12 1.362(4) . ?
C38 C39 1.408(4) . ?
C38 C43 1.418(3) . ?
C14 C13 1.368(3) . ?
C13 C12 1.400(3) . ?
C39 C40 1.370(3) . ?
C43 C42 1.406(4) . ?
C43 C44 1.416(4) . ?
C44 C45 1.351(4) . ?
C41 C42 1.349(5) . ?
C41 C40 1.404(5) . ?
O6 C54 1.402(5) . ?
O6 C53 1.420(5) . ?
C52 C53 1.483(6) . ?
C55 C54 1.568(8) . ?
O8 C61 1.474(17) . ?
O8 C62 1.594(19) . ?
C58 C59 1.360(13) . ?
C58 O7 1.370(15) . ?
C57 C56 1.413(15) . ?
C57 O7 1.604(17) . ?
C60 C61 1.586(16) . ?
C63 C62 1.63(4) . ?

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
C47 O3 C48 117.05(19) . . ?
C50 O5 C51 115.9(2) . . ?
C30 C35 C34 117.5(2) . . ?
C30 C35 C36 119.23(19) . . ?
C34 C35 C36 122.98(19) . . ?
C16 C7 C8 119.39(19) . . ?
C16 C7 C3 119.93(17) . . ?
C8 C7 C3 120.06(18) . . ?
C17 C26 C25 119.57(18) . . ?
C17 C26 C4 119.76(17) . . ?
C25 C26 C4 120.12(17) . . ?
C6 C5 C27 119.18(18) . . ?
C6 C5 C4 119.82(18) . . ?
C27 C5 C4 120.05(17) . . ?
C3 C4 C26 118.51(18) . . ?
C3 C4 C5 118.52(18) . . ?
C26 C4 C5 122.64(17) . . ?
C19 C18 C23 117.43(18) . . ?
C19 C18 C17 123.13(18) . . ?
C23 C18 C17 119.16(18) . . ?
C20 C19 C18 121.6(2) . . ?
C24 C25 C26 121.52(19) . . ?
C36 C27 C28 119.51(18) . . ?
C36 C27 C5 119.17(18) . . ?
C28 C27 C5 121.01(18) . . ?
C26 C17 C16 116.84(17) . . ?
C26 C17 C18 118.46(17) . . ?
C16 C17 C18 124.55(18) . . ?
C7 C16 C15 118.51(18) . . ?
C7 C16 C17 117.33(17) . . ?
C15 C16 C17 123.78(18) . . ?
C4 C3 C7 117.57(18) . . ?
C4 C3 C2 119.19(18) . . ?
C7 C3 C2 123.24(17) . . ?
C21 C22 C23 121.0(2) . . ?
C50 C2 C3 112.81(18) . . ?
C50 C2 C49 108.50(19) . . ?
C3 C2 C49 110.71(18) . . ?
C50 C2 C1 106.49(17) . . ?
C3 C2 C1 111.70(16) . . ?
C49 C2 C1 106.31(18) . . ?
C25 C24 C23 120.83(18) . . ?
C28 C29 C30 120.64(19) . . ?
C22 C23 C18 119.8(2) . . ?
C22 C23 C24 120.75(19) . . ?
C18 C23 C24 119.36(18) . . ?
C5 C6 C46 119.57(19) . . ?
C5 C6 C1 117.64(18) . . ?
C46 C6 C1 122.73(18) . . ?
C10 C15 C14 116.86(19) . . ?
C10 C15 C16 119.76(19) . . ?
C14 C15 C16 122.81(18) . . ?
C29 C28 C27 121.43(19) . . ?
C9 C8 C7 120.8(2) . . ?
C46 C37 C36 118.62(19) . . ?
C46 C37 C38 118.62(19) . . ?
C36 C37 C38 122.6(2) . . ?
C32 C31 C30 120.7(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 C15 120.1(2) . . ?
C9 C10 C15 119.16(19) . . ?
C35 C30 C29 119.53(19) . . ?
C35 C30 C31 119.6(2) . . ?
C29 C30 C31 120.69(19) . . ?
C27 C36 C37 117.88(18) . . ?
C27 C36 C35 118.11(18) . . ?
C37 C36 C35 123.83(18) . . ?
O2 C47 O3 125.0(2) . . ?
O2 C47 C1 122.9(2) . . ?
O3 C47 C1 112.04(18) . . ?
C33 C34 C35 121.4(2) . . ?
C19 C20 C21 120.5(2) . . ?
C8 C9 C10 121.28(19) . . ?
C37 C46 C6 118.77(18) . . ?
C37 C46 C45 119.0(2) . . ?
C6 C46 C45 122.0(2) . . ?
C31 C32 C33 119.9(2) . . ?
C34 C33 C32 120.5(2) . . ?
C22 C21 C20 119.5(2) . . ?
O4 C50 O5 124.3(2) . . ?
O4 C50 C2 123.5(2) . . ?
O5 C50 C2 112.27(19) . . ?
C12 C11 C10 121.1(2) . . ?
O1 C1 C6 110.64(18) . . ?
O1 C1 C47 107.96(17) . . ?
C6 C1 C47 110.13(18) . . ?
O1 C1 C2 105.23(17) . . ?
C6 C1 C2 112.78(17) . . ?
C47 C1 C2 109.89(18) . . ?
C39 C38 C43 117.4(2) . . ?
C39 C38 C37 123.2(2) . . ?
C43 C38 C37 119.2(2) . . ?
C13 C14 C15 120.9(2) . . ?
C14 C13 C12 121.2(2) . . ?
C11 C12 C13 119.6(2) . . ?
C40 C39 C38 121.1(3) . . ?
C42 C43 C44 121.1(2) . . ?
C42 C43 C38 119.8(3) . . ?
C44 C43 C38 118.9(2) . . ?
C45 C44 C43 121.9(2) . . ?
C44 C45 C46 120.8(2) . . ?
C42 C41 C40 119.9(3) . . ?
C39 C40 C41 120.3(3) . . ?
C41 C42 C43 120.9(3) . . ?
C54 O6 C53 114.5(4) . . ?
O6 C53 C52 108.1(4) . . ?
O6 C54 C55 109.5(4) . . ?
C61 O8 C62 136(3) . . ?
C59 C58 O7 101.3(11) . . ?
C56 C57 O7 112.2(14) . . ?
C58 O7 C57 93.6(11) . . ?
O8 C61 C60 173(4) . . ?
O8 C62 C63 129(3) . . ?

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
C17 C26 C4 C3 13.8(3) . . . . ?
C25 C26 C4 C3 -157.62(19) . . . . ?
C17 C26 C4 C5 -172.88(18) . . . . ?
C25 C26 C4 C5 15.7(3) . . . . ?
C6 C5 C4 C3 38.3(3) . . . . ?
C27 C5 C4 C3 -130.4(2) . . . . ?
C6 C5 C4 C26 -135.0(2) . . . . ?
C27 C5 C4 C26 56.3(3) . . . . ?
C23 C18 C19 C20 -2.5(3) . . . . ?
C17 C18 C19 C20 -176.5(2) . . . . ?
C17 C26 C25 C24 -4.0(3) . . . . ?
C4 C26 C25 C24 167.44(19) . . . . ?
C6 C5 C27 C36 10.1(3) . . . . ?
C4 C5 C27 C36 178.93(18) . . . . ?
C6 C5 C27 C28 -163.57(19) . . . . ?
C4 C5 C27 C28 5.2(3) . . . . ?
C25 C26 C17 C16 -172.97(18) . . . . ?
C4 C26 C17 C16 15.5(3) . . . . ?
C25 C26 C17 C18 11.3(3) . . . . ?
C4 C26 C17 C18 -160.17(18) . . . . ?
C19 C18 C17 C26 163.16(19) . . . . ?
C23 C18 C17 C26 -10.7(3) . . . . ?
C19 C18 C17 C16 -12.2(3) . . . . ?
C23 C18 C17 C16 173.99(18) . . . . ?
C8 C7 C16 C15 11.0(3) . . . . ?
C3 C7 C16 C15 -159.98(18) . . . . ?
C8 C7 C16 C17 -175.77(18) . . . . ?
C3 C7 C16 C17 13.2(3) . . . . ?
C26 C17 C16 C7 -28.6(3) . . . . ?
C18 C17 C16 C7 146.8(2) . . . . ?
C26 C17 C16 C15 144.2(2) . . . . ?
C18 C17 C16 C15 -40.4(3) . . . . ?
C26 C4 C3 C7 -29.6(3) . . . . ?
C5 C4 C3 C7 156.83(18) . . . . ?
C26 C4 C3 C2 150.68(19) . . . . ?
C5 C4 C3 C2 -22.9(3) . . . . ?
C16 C7 C3 C4 16.1(3) . . . . ?
C8 C7 C3 C4 -154.89(19) . . . . ?
C16 C7 C3 C2 -164.23(19) . . . . ?
C8 C7 C3 C2 24.8(3) . . . . ?
C4 C3 C2 C50 103.7(2) . . . . ?
C7 C3 C2 C50 -76.0(3) . . . . ?
C4 C3 C2 C49 -134.5(2) . . . . ?
C7 C3 C2 C49 45.8(3) . . . . ?
C4 C3 C2 C1 -16.2(3) . . . . ?
C7 C3 C2 C1 164.07(19) . . . . ?
C26 C25 C24 C23 -4.2(3) . . . . ?
C21 C22 C23 C18 -3.0(3) . . . . ?
C21 C22 C23 C24 173.1(2) . . . . ?
C19 C18 C23 C22 4.7(3) . . . . ?
C17 C18 C23 C22 178.86(19) . . . . ?
C19 C18 C23 C24 -171.42(19) . . . . ?
C17 C18 C23 C24 2.8(3) . . . . ?
C25 C24 C23 C22 -171.3(2) . . . . ?
C25 C24 C23 C18 4.8(3) . . . . ?
C27 C5 C6 C46 -22.8(3) . . . . ?
C4 C5 C6 C46 168.35(18) . . . . ?
C27 C5 C6 C1 159.93(18) . . . . ?
C4 C5 C6 C1 -8.9(3) . . . . ?
C7 C16 C15 C10 -11.0(3) . . . . ?
C17 C16 C15 C10 176.22(19) . . . . ?
C7 C16 C15 C14 160.0(2) . . . . ?
C17 C16 C15 C14 -12.7(3) . . . . ?
C30 C29 C28 C27 -5.2(3) . . . . ?
C36 C27 C28 C29 -3.0(3) . . . . ?
C5 C27 C28 C29 170.7(2) . . . . ?
C16 C7 C8 C9 -3.6(3) . . . . ?
C3 C7 C8 C9 167.4(2) . . . . ?
C14 C15 C10 C11 6.1(3) . . . . ?
C16 C15 C10 C11 177.7(2) . . . . ?
C14 C15 C10 C9 -168.1(2) . . . . ?
C16 C15 C10 C9 3.5(3) . . . . ?
C34 C35 C30 C29 -167.8(2) . . . . ?
C36 C35 C30 C29 6.4(3) . . . . ?
C34 C35 C30 C31 7.0(3) . . . . ?
C36 C35 C30 C31 -178.83(19) . . . . ?
C28 C29 C30 C35 3.3(3) . . . . ?
C28 C29 C30 C31 -171.4(2) . . . . ?
C32 C31 C30 C35 -3.6(3) . . . . ?
C32 C31 C30 C29 171.1(2) . . . . ?
C28 C27 C36 C37 -172.24(19) . . . . ?
C5 C27 C36 C37 14.0(3) . . . . ?
C28 C27 C36 C35 12.4(3) . . . . ?
C5 C27 C36 C35 -161.35(18) . . . . ?
C46 C37 C36 C27 -25.6(3) . . . . ?
C38 C37 C36 C27 150.0(2) . . . . ?
C46 C37 C36 C35 149.4(2) . . . . ?
C38 C37 C36 C35 -34.9(3) . . . . ?
C30 C35 C36 C27 -14.2(3) . . . . ?
C34 C35 C36 C27 159.7(2) . . . . ?
C30 C35 C36 C37 170.82(19) . . . . ?
C34 C35 C36 C37 -15.3(3) . . . . ?
C48 O3 C47 O2 3.2(3) . . . . ?
C48 O3 C47 C1 -176.9(2) . . . . ?
C30 C35 C34 C33 -5.1(3) . . . . ?
C36 C35 C34 C33 -179.1(2) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C7 C8 C9 C10 -4.3(4) . . . . ?
C11 C10 C9 C8 -169.9(2) . . . . ?
C15 C10 C9 C8 4.2(3) . . . . ?
C36 C37 C46 C6 13.4(3) . . . . ?
C38 C37 C46 C6 -162.5(2) . . . . ?
C36 C37 C46 C45 -172.0(2) . . . . ?
C38 C37 C46 C45 12.2(3) . . . . ?
C5 C6 C46 C37 11.0(3) . . . . ?
C1 C6 C46 C37 -171.9(2) . . . . ?
C5 C6 C46 C45 -163.5(2) . . . . ?
C1 C6 C46 C45 13.6(3) . . . . ?
C30 C31 C32 C33 -1.9(3) . . . . ?
C35 C34 C33 C32 -0.3(4) . . . . ?
C31 C32 C33 C34 3.9(4) . . . . ?
C23 C22 C21 C20 -1.1(3) . . . . ?
C19 C20 C21 C22 3.3(3) . . . . ?
C51 O5 C50 O4 5.6(4) . . . . ?
C51 O5 C50 C2 -174.4(2) . . . . ?
C3 C2 C50 O4 123.0(2) . . . . ?
C49 C2 C50 O4 -0.1(3) . . . . ?
C1 C2 C50 O4 -114.1(2) . . . . ?
C3 C2 C50 O5 -57.0(2) . . . . ?
C49 C2 C50 O5 179.91(18) . . . . ?
C1 C2 C50 O5 65.8(2) . . . . ?
C9 C10 C11 C12 169.9(2) . . . . ?
C15 C10 C11 C12 -4.2(4) . . . . ?
C5 C6 C1 O1 -147.75(19) . . . . ?
C46 C6 C1 O1 35.1(3) . . . . ?
C5 C6 C1 C47 93.0(2) . . . . ?
C46 C6 C1 C47 -84.2(2) . . . . ?
C5 C6 C1 C2 -30.2(3) . . . . ?
C46 C6 C1 C2 152.66(19) . . . . ?
O2 C47 C1 O1 2.5(3) . . . . ?
O3 C47 C1 O1 -177.48(17) . . . . ?
O2 C47 C1 C6 123.4(2) . . . . ?
O3 C47 C1 C6 -56.6(2) . . . . ?
O2 C47 C1 C2 -111.8(2) . . . . ?
O3 C47 C1 C2 68.3(2) . . . . ?
C50 C2 C1 O1 39.2(2) . . . . ?
C3 C2 C1 O1 162.79(17) . . . . ?
C49 C2 C1 O1 -76.3(2) . . . . ?
C50 C2 C1 C6 -81.5(2) . . . . ?
C3 C2 C1 C6 42.1(2) . . . . ?
C49 C2 C1 C6 162.96(18) . . . . ?
C50 C2 C1 C47 155.23(18) . . . . ?
C3 C2 C1 C47 -81.2(2) . . . . ?
C49 C2 C1 C47 39.7(2) . . . . ?
C46 C37 C38 C39 158.8(2) . . . . ?
C36 C37 C38 C39 -16.9(3) . . . . ?
C46 C37 C38 C43 -14.6(3) . . . . ?
C36 C37 C38 C43 169.7(2) . . . . ?
C10 C15 C14 C13 -3.4(3) . . . . ?
C16 C15 C14 C13 -174.7(2) . . . . ?
C15 C14 C13 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C14 C13 C12 C11 3.4(4) . . . . ?
C43 C38 C39 C40 -5.7(4) . . . . ?
C37 C38 C39 C40 -179.2(2) . . . . ?
C39 C38 C43 C42 8.3(4) . . . . ?
C37 C38 C43 C42 -177.9(2) . . . . ?
C39 C38 C43 C44 -166.9(3) . . . . ?
C37 C38 C43 C44 6.9(4) . . . . ?
C42 C43 C44 C45 -171.7(3) . . . . ?
C38 C43 C44 C45 3.5(4) . . . . ?
C43 C44 C45 C46 -6.0(4) . . . . ?
C37 C46 C45 C44 -2.1(4) . . . . ?
C6 C46 C45 C44 172.4(2) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C42 C41 C40 C39 4.8(5) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C44 C43 C42 C41 170.6(3) . . . . ?
C38 C43 C42 C41 -4.6(5) . . . . ?
C54 O6 C53 C52 165.7(4) . . . . ?
C53 O6 C54 C55 176.2(4) . . . . ?
C59 C58 O7 C57 -106.1(11) . . . . ?
C56 C57 O7 C58 -158.9(16) . . . . ?
C61 O8 C62 C63 -60(6) . . . . ?

#==============================================================================

####################################################################### 
# 
# 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_oht_sq
_database_code_depnum_ccdc_archive 'CCDC 2079531'
loop_
_audit_author_name
_audit_author_address
'Akihiro Tsurusaki'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-07 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         'C51 H34 O5'
_chemical_formula_sum            'C51 H34 O5'
_chemical_formula_weight         726.78

#==============================================================================

_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                   11.493(9)
_cell_length_b                   13.905(10)
_cell_length_c                   15.123(10)
_cell_angle_alpha                69.85(3)
_cell_angle_beta                 68.97(2)
_cell_angle_gamma                83.25(3)
_cell_volume                     2118(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    3650
_cell_measurement_theta_min      3.0533
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

#==============================================================================

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            20986
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.990

#==============================================================================
# REFINEMENT DATA

_reflns_number_total             9445
_reflns_number_gt                4699
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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)+(0.1027P)²] 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         9445
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.058

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 

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'

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 0.41530(14) 0.57933(13) 0.52788(12) 0.0375(4) Uani 1 1 d . . . . .
H1 H 0.3868 0.5862 0.5848 0.056 Uiso 1 1 calc R U . . .
O2 O 0.17738(16) 0.58357(13) 0.65354(12) 0.0445(4) Uani 1 1 d . . . . .
O3 O 0.10264(15) 0.55475(13) 0.54522(13) 0.0435(4) Uani 1 1 d . . . . .
C6 C 0.3391(2) 0.52734(16) 0.42399(16) 0.0298(5) Uani 1 1 d . . . . .
O5 O 0.17964(16) 0.72755(14) 0.33311(13) 0.0486(5) Uani 1 1 d . . . . .
C7 C 0.4697(2) 0.84506(17) 0.25478(17) 0.0335(5) Uani 1 1 d . . . . .
C38 C 0.3310(2) 0.24780(18) 0.44891(18) 0.0352(5) Uani 1 1 d . . . . .
C4 C 0.4745(2) 0.66286(17) 0.28107(16) 0.0320(5) Uani 1 1 d . . . . .
C25 C 0.6721(2) 0.58393(18) 0.19834(17) 0.0349(5) Uani 1 1 d . . . . .
H25 H 0.6307 0.5196 0.2254 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6073(2) 0.95821(18) 0.09192(18) 0.0368(5) Uani 1 1 d . . . . .
C37 C 0.3249(2) 0.35871(17) 0.40611(17) 0.0328(5) Uani 1 1 d . . . . .
C26 C 0.6018(2) 0.67333(18) 0.21036(17) 0.0337(5) Uani 1 1 d . . . . .
C23 C 0.8641(2) 0.68274(19) 0.11368(17) 0.0376(6) Uani 1 1 d . . . . .
C3 C 0.4247(2) 0.74252(17) 0.31756(17) 0.0330(5) Uani 1 1 d . . . . .
C5 C 0.4053(2) 0.56497(16) 0.32279(16) 0.0313(5) Uani 1 1 d . . . . .
C27 C 0.3943(2) 0.51280(17) 0.25851(16) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.3190(2) 0.59852(17) 0.48505(16) 0.0316(5) Uani 1 1 d . . . . .
C45 C 0.2743(2) 0.36869(18) 0.57543(17) 0.0349(5) Uani 1 1 d . . . . .
H45 H 0.2592 0.4089 0.6180 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3416(2) 0.41275(17) 0.30060(17) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.6616(2) 0.77100(17) 0.16466(17) 0.0332(5) Uani 1 1 d . . . . .
C46 C 0.3083(2) 0.41938(17) 0.46842(17) 0.0322(5) Uani 1 1 d . . . . .
C28 C 0.4230(2) 0.56704(18) 0.15345(17) 0.0373(5) Uani 1 1 d . . . . .
H28 H 0.4641 0.6316 0.1248 0.045 Uiso 1 1 calc R U . . .
O4 O 0.10752(18) 0.78282(16) 0.46681(16) 0.0629(6) Uani 1 1 d . . . . .
C29 C 0.3919(2) 0.52718(19) 0.09421(18) 0.0417(6) Uani 1 1 d . . . . .
H29 H 0.4146 0.5632 0.0244 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2983(2) 0.37517(18) 0.23884(18) 0.0380(6) Uani 1 1 d . . . . .
C2 C 0.3201(2) 0.71845(17) 0.42114(17) 0.0343(5) Uani 1 1 d . . . . .
C16 C 0.5821(2) 0.85868(17) 0.17071(17) 0.0341(5) Uani 1 1 d . . . . .
C14 C 0.6958(2) 0.97170(19) -0.00665(18) 0.0392(6) Uani 1 1 d . . . . .
H14 H 0.7424 0.9145 -0.0211 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7976(2) 0.77429(18) 0.12305(17) 0.0363(5) Uani 1 1 d . . . . .
C44 C 0.2633(2) 0.26542(18) 0.61643(18) 0.0382(6) Uani 1 1 d . . . . .
H44 H 0.2340 0.2351 0.6873 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1928(2) 0.57772(18) 0.57145(18) 0.0364(5) Uani 1 1 d . . . . .
C9 C 0.4296(3) 1.02962(19) 0.1982(2) 0.0436(6) Uani 1 1 d . . . . .
H9 H 0.3829 1.0872 0.2116 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7973(2) 0.58940(19) 0.14894(18) 0.0387(6) Uani 1 1 d . . . . .
H24 H 0.8408 0.5299 0.1378 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7147(2) 1.0656(2) -0.0806(2) 0.0447(6) Uani 1 1 d . . . . .
H13 H 0.7740 1.0723 -0.1453 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2947(2) 0.20150(18) 0.55522(18) 0.0389(6) Uani 1 1 d . . . . .
C10 C 0.5336(2) 1.04443(18) 0.10727(19) 0.0407(6) Uani 1 1 d . . . . .
C30 C 0.3262(2) 0.43271(19) 0.13514(18) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.3964(2) 0.93421(18) 0.26602(18) 0.0394(6) Uani 1 1 d . . . . .
H8 H 0.3224 0.9263 0.3226 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3435(3) 0.77672(18) 0.48366(19) 0.0426(6) Uani 1 1 d . . . . .
H49 H 0.4312 0.7702 0.4788 0.064 Uiso 1 1 calc R U . . .
H49A H 0.2904 0.7477 0.5539 0.064 Uiso 1 1 calc R U . . .
H49B H 0.3236 0.8493 0.4580 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8688(2) 0.8608(2) 0.10268(18) 0.0418(6) Uani 1 1 d . . . . .
H19 H 0.8270 0.9214 0.1125 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6475(3) 1.1522(2) -0.0620(2) 0.0493(7) Uani 1 1 d . . . . .
H12 H 0.6639 1.2174 -0.1126 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1763(3) 0.2569(2) 0.2181(2) 0.0576(8) Uani 1 1 d . . . . .
H33 H 0.1228 0.1989 0.2465 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5581(3) 1.14131(19) 0.0299(2) 0.0470(7) Uani 1 1 d . . . . .
H11 H 0.5116 1.1993 0.0423 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9966(2) 0.8593(2) 0.0691(2) 0.0493(7) Uani 1 1 d . . . . .
H20 H 1.0415 0.9186 0.0564 0.059 Uiso 1 1 calc R U . . .
C50 C 0.1908(2) 0.7474(2) 0.4108(2) 0.0438(6) Uani 1 1 d . . . . .
C22 C 0.9973(2) 0.6849(2) 0.0758(2) 0.0489(7) Uani 1 1 d . . . . .
H22 H 1.0418 0.6252 0.0661 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3850(3) 0.18321(19) 0.3897(2) 0.0462(6) Uani 1 1 d . . . . .
H39 H 0.4175 0.2125 0.3188 0.055 Uiso 1 1 calc R U . . .
C42 C 0.3003(3) 0.09377(19) 0.5978(2) 0.0496(7) Uani 1 1 d . . . . .
H42 H 0.2725 0.0630 0.6687 0.059 Uiso 1 1 calc R U . . .
C34 C 0.2178(3) 0.2880(2) 0.2788(2) 0.0466(6) Uani 1 1 d . . . . .
H34 H 0.1926 0.2510 0.3485 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3449(3) 0.0340(2) 0.5385(2) 0.0562(8) Uani 1 1 d . . . . .
H41 H 0.3453 -0.0384 0.5679 0.067 Uiso 1 1 calc R U . . .
C21 C 1.0618(3) 0.7722(2) 0.0534(2) 0.0534(7) Uani 1 1 d . . . . .
H21 H 1.1504 0.7732 0.0272 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3907(3) 0.0793(2) 0.4333(2) 0.0547(7) Uani 1 1 d . . . . .
H40 H 0.4259 0.0374 0.3922 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2848(3) 0.3964(2) 0.0740(2) 0.0544(7) Uani 1 1 d . . . . .
H31 H 0.3079 0.4326 0.0042 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2119(3) 0.3099(2) 0.1147(2) 0.0640(9) Uani 1 1 d . . . . .
H32 H 0.1857 0.2859 0.0731 0.077 Uiso 1 1 calc R U . . .
C48 C -0.0215(3) 0.5400(3) 0.6214(3) 0.0696(9) Uani 1 1 d . . . . .
H48 H -0.0193 0.4844 0.6819 0.104 Uiso 1 1 calc R U . . .
H48A H -0.0804 0.5222 0.5959 0.104 Uiso 1 1 calc R U . . .
H48B H -0.0481 0.6034 0.6375 0.104 Uiso 1 1 calc R U . . .
C51 C 0.0558(3) 0.7430(3) 0.3253(3) 0.0747(10) Uani 1 1 d . . . . .
H51 H -0.0042 0.6984 0.3863 0.112 Uiso 1 1 calc R U . . .
H51A H 0.0564 0.7262 0.2672 0.112 Uiso 1 1 calc R U . . .
H51B H 0.0317 0.8147 0.3170 0.112 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 C1 1.429(3) . ?
O2 C47 1.220(3) . ?
O3 C47 1.339(3) . ?
O3 C48 1.460(3) . ?
C6 C5 1.379(3) . ?
C6 C46 1.445(3) . ?
C6 C1 1.520(3) . ?
O5 C50 1.346(3) . ?
O5 C51 1.456(3) . ?
C7 C16 1.426(3) . ?
C7 C8 1.440(3) . ?
C7 C3 1.446(3) . ?
C38 C39 1.420(4) . ?
C38 C43 1.429(3) . ?
C38 C37 1.457(3) . ?
C4 C3 1.380(3) . ?
C4 C26 1.458(3) . ?
C4 C5 1.479(3) . ?
C25 C24 1.359(3) . ?
C25 C26 1.430(3) . ?
C15 C10 1.421(4) . ?
C15 C14 1.434(4) . ?
C15 C16 1.459(3) . ?
C37 C46 1.420(3) . ?
C37 C36 1.461(3) . ?
C26 C17 1.423(3) . ?
C23 C24 1.422(4) . ?
C23 C18 1.429(4) . ?
C23 C22 1.429(4) . ?
C3 C2 1.547(3) . ?
C5 C27 1.443(3) . ?
C27 C36 1.421(3) . ?
C27 C28 1.435(3) . ?
C1 C47 1.540(3) . ?
C1 C2 1.613(3) . ?
C45 C44 1.355(3) . ?
C45 C46 1.447(3) . ?
C36 C35 1.457(3) . ?
C17 C16 1.444(3) . ?
C17 C18 1.461(3) . ?
C28 C29 1.362(3) . ?
O4 C50 1.213(3) . ?
C29 C30 1.420(4) . ?
C35 C30 1.427(3) . ?
C35 C34 1.431(4) . ?
C2 C50 1.542(3) . ?
C2 C49 1.544(3) . ?
C14 C13 1.375(3) . ?
C18 C19 1.417(4) . ?
C44 C43 1.424(3) . ?
C9 C8 1.363(4) . ?
C9 C10 1.431(4) . ?
C13 C12 1.409(4) . ?
C43 C42 1.416(3) . ?
C10 C11 1.424(4) . ?
C30 C31 1.425(3) . ?
C19 C20 1.372(4) . ?
C12 C11 1.370(4) . ?
C33 C34 1.376(4) . ?
C33 C32 1.405(4) . ?
C20 C21 1.394(4) . ?
C22 C21 1.373(4) . ?
C39 C40 1.371(4) . ?
C42 C41 1.357(4) . ?
C41 C40 1.412(4) . ?
C31 C32 1.373(4) . ?

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
C47 O3 C48 115.5(2) . . ?
C5 C6 C46 118.4(2) . . ?
C5 C6 C1 117.7(2) . . ?
C46 C6 C1 123.3(2) . . ?
C50 O5 C51 115.3(2) . . ?
C16 C7 C8 118.2(2) . . ?
C16 C7 C3 119.4(2) . . ?
C8 C7 C3 121.9(2) . . ?
C39 C38 C43 117.3(2) . . ?
C39 C38 C37 123.0(2) . . ?
C43 C38 C37 119.3(2) . . ?
C3 C4 C26 118.4(2) . . ?
C3 C4 C5 120.0(2) . . ?
C26 C4 C5 121.1(2) . . ?
C24 C25 C26 121.2(2) . . ?
C10 C15 C14 116.9(2) . . ?
C10 C15 C16 120.3(2) . . ?
C14 C15 C16 122.5(2) . . ?
C46 C37 C38 118.8(2) . . ?
C46 C37 C36 117.2(2) . . ?
C38 C37 C36 123.9(2) . . ?
C17 C26 C25 119.8(2) . . ?
C17 C26 C4 119.6(2) . . ?
C25 C26 C4 119.9(2) . . ?
C24 C23 C18 119.6(2) . . ?
C24 C23 C22 120.9(2) . . ?
C18 C23 C22 119.4(2) . . ?
C4 C3 C7 118.0(2) . . ?
C4 C3 C2 118.6(2) . . ?
C7 C3 C2 123.3(2) . . ?
C6 C5 C27 118.5(2) . . ?
C6 C5 C4 119.8(2) . . ?
C27 C5 C4 121.3(2) . . ?
C36 C27 C28 120.0(2) . . ?
C36 C27 C5 120.1(2) . . ?
C28 C27 C5 119.5(2) . . ?
O1 C1 C6 107.79(17) . . ?
O1 C1 C47 107.91(18) . . ?
C6 C1 C47 111.53(19) . . ?
O1 C1 C2 109.27(18) . . ?
C6 C1 C2 113.99(18) . . ?
C47 C1 C2 106.19(18) . . ?
C44 C45 C46 121.7(2) . . ?
C27 C36 C35 118.1(2) . . ?
C27 C36 C37 116.97(19) . . ?
C35 C36 C37 124.7(2) . . ?
C26 C17 C16 116.6(2) . . ?
C26 C17 C18 118.0(2) . . ?
C16 C17 C18 125.2(2) . . ?
C37 C46 C6 119.9(2) . . ?
C37 C46 C45 118.5(2) . . ?
C6 C46 C45 121.2(2) . . ?
C29 C28 C27 120.9(2) . . ?
C28 C29 C30 121.1(2) . . ?
C30 C35 C34 117.2(2) . . ?
C30 C35 C36 119.3(2) . . ?
C34 C35 C36 123.2(2) . . ?
C50 C2 C49 109.2(2) . . ?
C50 C2 C3 111.52(19) . . ?
C49 C2 C3 110.4(2) . . ?
C50 C2 C1 108.85(19) . . ?
C49 C2 C1 105.83(18) . . ?
C3 C2 C1 110.86(18) . . ?
C7 C16 C17 118.1(2) . . ?
C7 C16 C15 118.7(2) . . ?
C17 C16 C15 123.1(2) . . ?
C13 C14 C15 121.4(2) . . ?
C19 C18 C23 117.3(2) . . ?
C19 C18 C17 123.1(2) . . ?
C23 C18 C17 119.2(2) . . ?
C45 C44 C43 121.2(2) . . ?
O2 C47 O3 124.4(2) . . ?
O2 C47 C1 123.3(2) . . ?
O3 C47 C1 112.3(2) . . ?
C8 C9 C10 121.0(2) . . ?
C25 C24 C23 121.1(2) . . ?
C14 C13 C12 121.0(3) . . ?
C42 C43 C44 120.7(2) . . ?
C42 C43 C38 119.9(2) . . ?
C44 C43 C38 119.1(2) . . ?
C15 C10 C11 120.1(3) . . ?
C15 C10 C9 118.5(2) . . ?
C11 C10 C9 121.2(2) . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 C35 119.8(2) . . ?
C31 C30 C35 119.8(2) . . ?
C9 C8 C7 122.2(2) . . ?
C20 C19 C18 121.6(3) . . ?
C11 C12 C13 119.3(2) . . ?
C34 C33 C32 120.9(3) . . ?
C12 C11 C10 121.1(3) . . ?
C19 C20 C21 121.1(3) . . ?
O4 C50 O5 123.5(2) . . ?
O4 C50 C2 124.1(2) . . ?
O5 C50 C2 112.4(2) . . ?
C21 C22 C23 120.8(3) . . ?
C40 C39 C38 121.1(3) . . ?
C41 C42 C43 120.7(3) . . ?
C33 C34 C35 121.2(3) . . ?
C42 C41 C40 120.0(2) . . ?
C22 C21 C20 119.6(3) . . ?
C39 C40 C41 120.7(3) . . ?
C32 C31 C30 120.9(3) . . ?
C31 C32 C33 119.7(3) . . ?

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
C39 C38 C37 C46 -159.6(2) . . . . ?
C43 C38 C37 C46 13.0(3) . . . . ?
C39 C38 C37 C36 16.9(4) . . . . ?
C43 C38 C37 C36 -170.5(2) . . . . ?
C24 C25 C26 C17 4.0(3) . . . . ?
C24 C25 C26 C4 -166.8(2) . . . . ?
C3 C4 C26 C17 -13.2(3) . . . . ?
C5 C4 C26 C17 174.27(19) . . . . ?
C3 C4 C26 C25 157.6(2) . . . . ?
C5 C4 C26 C25 -14.9(3) . . . . ?
C26 C4 C3 C7 28.8(3) . . . . ?
C5 C4 C3 C7 -158.67(19) . . . . ?
C26 C4 C3 C2 -153.72(19) . . . . ?
C5 C4 C3 C2 18.9(3) . . . . ?
C16 C7 C3 C4 -15.2(3) . . . . ?
C8 C7 C3 C4 156.2(2) . . . . ?
C16 C7 C3 C2 167.4(2) . . . . ?
C8 C7 C3 C2 -21.2(3) . . . . ?
C46 C6 C5 C27 27.1(3) . . . . ?
C1 C6 C5 C27 -161.58(18) . . . . ?
C46 C6 C5 C4 -159.40(19) . . . . ?
C1 C6 C5 C4 11.9(3) . . . . ?
C3 C4 C5 C6 -37.8(3) . . . . ?
C26 C4 C5 C6 134.6(2) . . . . ?
C3 C4 C5 C27 135.5(2) . . . . ?
C26 C4 C5 C27 -52.1(3) . . . . ?
C6 C5 C27 C36 -14.8(3) . . . . ?
C4 C5 C27 C36 171.79(19) . . . . ?
C6 C5 C27 C28 157.8(2) . . . . ?
C4 C5 C27 C28 -15.6(3) . . . . ?
C5 C6 C1 O1 -94.8(2) . . . . ?
C46 C6 C1 O1 76.1(2) . . . . ?
C5 C6 C1 C47 146.95(19) . . . . ?
C46 C6 C1 C47 -42.2(3) . . . . ?
C5 C6 C1 C2 26.7(3) . . . . ?
C46 C6 C1 C2 -162.41(19) . . . . ?
C28 C27 C36 C35 -10.4(3) . . . . ?
C5 C27 C36 C35 162.1(2) . . . . ?
C28 C27 C36 C37 174.9(2) . . . . ?
C5 C27 C36 C37 -12.6(3) . . . . ?
C46 C37 C36 C27 27.3(3) . . . . ?
C38 C37 C36 C27 -149.3(2) . . . . ?
C46 C37 C36 C35 -147.1(2) . . . . ?
C38 C37 C36 C35 36.4(3) . . . . ?
C25 C26 C17 C16 173.33(19) . . . . ?
C4 C26 C17 C16 -15.9(3) . . . . ?
C25 C26 C17 C18 -11.5(3) . . . . ?
C4 C26 C17 C18 159.3(2) . . . . ?
C38 C37 C46 C6 161.2(2) . . . . ?
C36 C37 C46 C6 -15.5(3) . . . . ?
C38 C37 C46 C45 -11.8(3) . . . . ?
C36 C37 C46 C45 171.5(2) . . . . ?
C5 C6 C46 C37 -11.9(3) . . . . ?
C1 C6 C46 C37 177.31(19) . . . . ?
C5 C6 C46 C45 160.9(2) . . . . ?
C1 C6 C46 C45 -9.9(3) . . . . ?
C44 C45 C46 C37 2.8(3) . . . . ?
C44 C45 C46 C6 -170.1(2) . . . . ?
C36 C27 C28 C29 4.9(3) . . . . ?
C5 C27 C28 C29 -167.7(2) . . . . ?
C27 C28 C29 C30 2.4(4) . . . . ?
C27 C36 C35 C30 9.0(3) . . . . ?
C37 C36 C35 C30 -176.7(2) . . . . ?
C27 C36 C35 C34 -164.5(2) . . . . ?
C37 C36 C35 C34 9.8(4) . . . . ?
C4 C3 C2 C50 -102.3(2) . . . . ?
C7 C3 C2 C50 75.1(3) . . . . ?
C4 C3 C2 C49 136.1(2) . . . . ?
C7 C3 C2 C49 -46.5(3) . . . . ?
C4 C3 C2 C1 19.1(3) . . . . ?
C7 C3 C2 C1 -163.47(19) . . . . ?
O1 C1 C2 C50 -157.85(19) . . . . ?
C6 C1 C2 C50 81.5(2) . . . . ?
C47 C1 C2 C50 -41.7(2) . . . . ?
O1 C1 C2 C49 -40.6(2) . . . . ?
C6 C1 C2 C49 -161.30(18) . . . . ?
C47 C1 C2 C49 75.5(2) . . . . ?
O1 C1 C2 C3 79.1(2) . . . . ?
C6 C1 C2 C3 -41.5(2) . . . . ?
C47 C1 C2 C3 -164.72(17) . . . . ?
C8 C7 C16 C17 174.1(2) . . . . ?
C3 C7 C16 C17 -14.2(3) . . . . ?
C8 C7 C16 C15 -9.9(3) . . . . ?
C3 C7 C16 C15 161.8(2) . . . . ?
C26 C17 C16 C7 29.2(3) . . . . ?
C18 C17 C16 C7 -145.5(2) . . . . ?
C26 C17 C16 C15 -146.6(2) . . . . ?
C18 C17 C16 C15 38.6(3) . . . . ?
C10 C15 C16 C7 11.4(3) . . . . ?
C14 C15 C16 C7 -161.4(2) . . . . ?
C10 C15 C16 C17 -172.8(2) . . . . ?
C14 C15 C16 C17 14.4(3) . . . . ?
C10 C15 C14 C13 4.6(3) . . . . ?
C16 C15 C14 C13 177.7(2) . . . . ?
C24 C23 C18 C19 169.6(2) . . . . ?
C22 C23 C18 C19 -5.8(3) . . . . ?
C24 C23 C18 C17 -2.7(3) . . . . ?
C22 C23 C18 C17 -178.1(2) . . . . ?
C26 C17 C18 C19 -161.0(2) . . . . ?
C16 C17 C18 C19 13.6(3) . . . . ?
C26 C17 C18 C23 10.9(3) . . . . ?
C16 C17 C18 C23 -174.5(2) . . . . ?
C46 C45 C44 C43 5.2(4) . . . . ?
C48 O3 C47 O2 2.2(3) . . . . ?
C48 O3 C47 C1 -176.5(2) . . . . ?
O1 C1 C47 O2 25.4(3) . . . . ?
C6 C1 C47 O2 143.6(2) . . . . ?
C2 C1 C47 O2 -91.7(2) . . . . ?
O1 C1 C47 O3 -155.89(18) . . . . ?
C6 C1 C47 O3 -37.7(2) . . . . ?
C2 C1 C47 O3 87.1(2) . . . . ?
C26 C25 C24 C23 4.6(3) . . . . ?
C18 C23 C24 C25 -5.1(3) . . . . ?
C22 C23 C24 C25 170.2(2) . . . . ?
C15 C14 C13 C12 0.0(4) . . . . ?
C45 C44 C43 C42 170.8(2) . . . . ?
C45 C44 C43 C38 -3.9(4) . . . . ?
C39 C38 C43 C42 -6.9(3) . . . . ?
C37 C38 C43 C42 -180.0(2) . . . . ?
C39 C38 C43 C44 167.8(2) . . . . ?
C37 C38 C43 C44 -5.2(3) . . . . ?
C14 C15 C10 C11 -6.3(3) . . . . ?
C16 C15 C10 C11 -179.6(2) . . . . ?
C14 C15 C10 C9 168.9(2) . . . . ?
C16 C15 C10 C9 -4.4(3) . . . . ?
C8 C9 C10 C15 -4.2(4) . . . . ?
C8 C9 C10 C11 170.9(2) . . . . ?
C28 C29 C30 C31 174.5(2) . . . . ?
C28 C29 C30 C35 -3.7(4) . . . . ?
C34 C35 C30 C29 171.8(2) . . . . ?
C36 C35 C30 C29 -2.1(4) . . . . ?
C34 C35 C30 C31 -6.4(4) . . . . ?
C36 C35 C30 C31 179.7(2) . . . . ?
C10 C9 C8 C7 5.8(4) . . . . ?
C16 C7 C8 C9 1.5(3) . . . . ?
C3 C7 C8 C9 -170.0(2) . . . . ?
C23 C18 C19 C20 4.1(3) . . . . ?
C17 C18 C19 C20 176.1(2) . . . . ?
C14 C13 C12 C11 -3.0(4) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C15 C10 C11 C12 3.7(4) . . . . ?
C9 C10 C11 C12 -171.4(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C51 O5 C50 O4 -5.3(4) . . . . ?
C51 O5 C50 C2 173.8(2) . . . . ?
C49 C2 C50 O4 -21.0(3) . . . . ?
C3 C2 C50 O4 -143.4(3) . . . . ?
C1 C2 C50 O4 94.0(3) . . . . ?
C49 C2 C50 O5 159.9(2) . . . . ?
C3 C2 C50 O5 37.5(3) . . . . ?
C1 C2 C50 O5 -85.1(2) . . . . ?
C24 C23 C22 C21 -172.0(2) . . . . ?
C18 C23 C22 C21 3.4(4) . . . . ?
C43 C38 C39 C40 6.1(4) . . . . ?
C37 C38 C39 C40 178.8(2) . . . . ?
C44 C43 C42 C41 -171.8(3) . . . . ?
C38 C43 C42 C41 2.8(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C30 C35 C34 C33 4.5(4) . . . . ?
C36 C35 C34 C33 178.1(3) . . . . ?
C43 C42 C41 C40 2.4(4) . . . . ?
C23 C22 C21 C20 1.0(4) . . . . ?
C19 C20 C21 C22 -2.9(4) . . . . ?
C38 C39 C40 C41 -1.1(4) . . . . ?
C42 C41 C40 C39 -3.3(5) . . . . ?
C29 C30 C31 C32 -174.3(3) . . . . ?
C35 C30 C31 C32 3.9(4) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C34 C33 C32 C31 -2.8(5) . . . . ?

#==============================================================================



#==============================================================================
#     End of CIF
#==============================================================================

