#------------------------------------------------------------------------------
#$Date: 2021-01-23 02:09:27 +0200 (Sat, 23 Jan 2021) $
#$Revision: 261149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560132
loop_
_publ_author_name
'Kim, Jun Gu'
'Lee, Jin Woo'
'Le, Thi Phuong Linh'
'Han, Jae Sang'
'Kwon, Haeun'
'Lee, Dongho'
'Hong, Jin Tae'
'Kim, Youngsoo'
'Lee, Mi Kyeong'
'Hwang, Bang Yeon'
_publ_section_title
;
 Diterpenoids and Diacetylenes from the Roots of Aralia cordata
 with Inhibitory Effects on Nitric Oxide Production.
;
_journal_name_full               'Journal of natural products'
_journal_paper_doi               10.1021/acs.jnatprod.0c00842
_journal_year                    2021
_chemical_absolute_configuration ab
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.427(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7561(6)
_cell_length_b                   21.9863(11)
_cell_length_c                   14.0957(7)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      77.42
_cell_measurement_theta_min      4.91
_cell_volume                     3571.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'PHOTON II M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77009
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.208
_diffrn_reflns_theta_min         3.199
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
; 
 Flack x determined using 5968 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12857
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+0.5399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                12647
_reflns_number_total             12857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00842_si_002.cif
_cod_data_source_block           ACH57441_Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1560132
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.929
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30034(19) 0.84731(10) 0.16957(17) 0.0393(5) Uani 1 1 d . . . . .
H1A H 0.2235 0.8513 0.1277 0.047 Uiso 1 1 calc R U . . .
H1B H 0.2904 0.8267 0.2290 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3496(2) 0.91043(11) 0.19522(18) 0.0475(6) Uani 1 1 d . . . . .
H2A H 0.2952 0.9340 0.2251 0.057 Uiso 1 1 calc R U . . .
H2B H 0.4229 0.9071 0.2421 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3701(2) 0.94304(11) 0.1053(2) 0.0478(6) Uani 1 1 d . . . . .
H3A H 0.4018 0.9835 0.1238 0.057 Uiso 1 1 calc R U . . .
H3B H 0.2954 0.9485 0.0609 0.057 Uiso 1 1 calc R U . . .
C4 C 0.45257(18) 0.90961(10) 0.05228(15) 0.0367(4) Uani 1 1 d . . . . .
C5 C 0.40773(17) 0.84317(9) 0.03002(14) 0.0314(4) Uani 1 1 d . . . . .
H5 H 0.3326 0.8480 -0.0156 0.038 Uiso 1 1 calc R U . . .
C6 C 0.48078(19) 0.80370(10) -0.02440(14) 0.0352(4) Uani 1 1 d . . . . .
H6A H 0.4989 0.8266 -0.0792 0.042 Uiso 1 1 calc R U . . .
H6B H 0.5541 0.7931 0.0189 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4155(2) 0.74558(10) -0.06135(14) 0.0380(5) Uani 1 1 d . . . . .
H7A H 0.3502 0.7561 -0.1135 0.046 Uiso 1 1 calc R U . . .
H7B H 0.4676 0.7189 -0.0886 0.046 Uiso 1 1 calc R U . . .
C8 C 0.37033(17) 0.71160(9) 0.01606(13) 0.0307(4) Uani 1 1 d . . . . .
C9 C 0.30556(17) 0.75046(9) 0.07594(14) 0.0307(4) Uani 1 1 d . . . . .
H9 H 0.2357 0.7658 0.0312 0.037 Uiso 1 1 calc R U . . .
C10 C 0.37731(17) 0.80765(9) 0.11781(13) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.26183(19) 0.71343(10) 0.15407(16) 0.0377(5) Uani 1 1 d . . . . .
H11A H 0.3233 0.7114 0.2122 0.045 Uiso 1 1 calc R U . . .
H11B H 0.1953 0.7344 0.1714 0.045 Uiso 1 1 calc R U . . .
C12 C 0.22590(18) 0.64896(10) 0.12102(17) 0.0400(5) Uani 1 1 d . . . . .
H12A H 0.1602 0.6510 0.0661 0.048 Uiso 1 1 calc R U . . .
H12B H 0.1999 0.6275 0.1738 0.048 Uiso 1 1 calc R U . . .
C13 C 0.32462(18) 0.61256(9) 0.09082(15) 0.0346(4) Uani 1 1 d . . . . .
C14 C 0.38221(18) 0.65169(10) 0.02575(14) 0.0340(4) Uani 1 1 d . . . . .
H14 H 0.4302 0.6321 -0.0107 0.041 Uiso 1 1 calc R U . . .
C15 C 0.41298(17) 0.59651(9) 0.18170(14) 0.0343(4) Uani 1 1 d . . . . .
H15 H 0.4287 0.6295 0.2304 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4335(2) 0.53541(11) 0.22114(18) 0.0472(6) Uani 1 1 d . . . . .
H16A H 0.4579 0.5312 0.2914 0.057 Uiso 1 1 calc R U . . .
H16B H 0.3838 0.5026 0.1893 0.057 Uiso 1 1 calc R U . . .
O1 O 0.51440(13) 0.56304(7) 0.16847(11) 0.0402(3) Uani 1 1 d . . . . .
C17 C 0.2741(2) 0.55598(11) 0.03450(18) 0.0491(6) Uani 1 1 d . . . . .
H17A H 0.2227 0.5683 -0.0250 0.074 Uiso 1 1 calc R U . . .
H17B H 0.2308 0.5324 0.0735 0.074 Uiso 1 1 calc R U . . .
H17C H 0.3366 0.5314 0.0193 0.074 Uiso 1 1 calc R U . . .
C18 C 0.57634(18) 0.91560(10) 0.11129(15) 0.0381(5) Uani 1 1 d . . . . .
O2 O 0.60188(15) 0.94229(10) 0.18694(14) 0.0632(5) Uani 1 1 d . . . . .
O3 O 0.65706(14) 0.89145(8) 0.06902(12) 0.0497(4) Uani 1 1 d . . . . .
H3 H 0.7221 0.8976 0.1031 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4522(2) 0.94343(11) -0.04400(18) 0.0504(6) Uani 1 1 d . . . . .
H19A H 0.3764 0.9394 -0.0859 0.076 Uiso 1 1 calc R U . . .
H19B H 0.5107 0.9259 -0.0756 0.076 Uiso 1 1 calc R U . . .
H19C H 0.4691 0.9861 -0.0309 0.076 Uiso 1 1 calc R U . . .
C20 C 0.48824(18) 0.78851(10) 0.18973(14) 0.0351(4) Uani 1 1 d . . . . .
H20A H 0.5385 0.8235 0.2058 0.053 Uiso 1 1 calc R U . . .
H20B H 0.5286 0.7574 0.1604 0.053 Uiso 1 1 calc R U . . .
H20C H 0.4674 0.7726 0.2481 0.053 Uiso 1 1 calc R U . . .
C21 C 0.18965(19) 0.23195(10) -0.04795(14) 0.0371(5) Uani 1 1 d . . . . .
H21A H 0.1219 0.2292 -0.1009 0.044 Uiso 1 1 calc R U . . .
H21B H 0.2284 0.2707 -0.0544 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2727(2) 0.18007(11) -0.05767(15) 0.0419(5) Uani 1 1 d . . . . .
H22A H 0.2944 0.1822 -0.1212 0.050 Uiso 1 1 calc R U . . .
H22B H 0.3436 0.1843 -0.0081 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2173(2) 0.11902(11) -0.04645(15) 0.0427(5) Uani 1 1 d . . . . .
H23A H 0.2751 0.0871 -0.0484 0.051 Uiso 1 1 calc R U . . .
H23B H 0.1537 0.1128 -0.1020 0.051 Uiso 1 1 calc R U . . .
C24 C 0.16948(18) 0.11129(10) 0.04705(15) 0.0376(5) Uani 1 1 d . . . . .
C25 C 0.09452(17) 0.16805(10) 0.06264(14) 0.0333(4) Uani 1 1 d . . . . .
H25 H 0.0251 0.1655 0.0100 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0463(2) 0.16618(10) 0.15598(16) 0.0407(5) Uani 1 1 d . . . . .
H26A H 0.0110 0.1263 0.1618 0.049 Uiso 1 1 calc R U . . .
H26B H 0.1101 0.1715 0.2117 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0441(2) 0.21576(11) 0.15695(17) 0.0421(5) Uani 1 1 d . . . . .
H27A H -0.1146 0.2054 0.1099 0.051 Uiso 1 1 calc R U . . .
H27B H -0.0642 0.2171 0.2212 0.051 Uiso 1 1 calc R U . . .
C28 C -0.00274(17) 0.27787(10) 0.13314(15) 0.0351(4) Uani 1 1 d . . . . .
C29 C 0.04923(17) 0.27975(10) 0.04352(14) 0.0332(4) Uani 1 1 d . . . . .
H29 H -0.0132 0.2676 -0.0112 0.040 Uiso 1 1 calc R U . . .
C30 C 0.14841(17) 0.23136(9) 0.04903(13) 0.0305(4) Uani 1 1 d . . . . .
C31 C 0.0874(2) 0.34399(10) 0.02010(15) 0.0391(5) Uani 1 1 d . . . . .
H31A H 0.1687 0.3499 0.0516 0.047 Uiso 1 1 calc R U . . .
H31B H 0.0823 0.3474 -0.0499 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0145(2) 0.39414(10) 0.05281(16) 0.0408(5) Uani 1 1 d . . . . .
H32A H -0.0651 0.3912 0.0155 0.049 Uiso 1 1 calc R U . . .
H32B H 0.0457 0.4337 0.0387 0.049 Uiso 1 1 calc R U . . .
C33 C 0.01170(18) 0.39100(10) 0.16119(16) 0.0370(5) Uani 1 1 d . . . . .
C34 C -0.01498(18) 0.32638(11) 0.18609(16) 0.0383(5) Uani 1 1 d . . . . .
H34 H -0.0424 0.3201 0.2436 0.046 Uiso 1 1 calc R U . . .
C35 C 0.13025(18) 0.40887(10) 0.21896(15) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.1966 0.3902 0.1961 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1564(2) 0.46619(12) 0.26990(18) 0.0524(6) Uani 1 1 d . . . . .
H36A H 0.2349 0.4828 0.2754 0.063 Uiso 1 1 calc R U . . .
H36B H 0.0946 0.4967 0.2632 0.063 Uiso 1 1 calc R U . . .
O4 O 0.14309(14) 0.41156(8) 0.32328(11) 0.0496(4) Uani 1 1 d . . . . .
C37 C -0.0834(2) 0.43333(12) 0.1830(2) 0.0506(6) Uani 1 1 d . . . . .
H37A H -0.1585 0.4191 0.1488 0.076 Uiso 1 1 calc R U . . .
H37B H -0.0701 0.4743 0.1620 0.076 Uiso 1 1 calc R U . . .
H37C H -0.0819 0.4334 0.2521 0.076 Uiso 1 1 calc R U . . .
C38 C 0.26438(19) 0.09864(10) 0.13612(15) 0.0396(5) Uani 1 1 d . . . . .
O5 O 0.24381(16) 0.07951(10) 0.21095(13) 0.0613(5) Uani 1 1 d . . . . .
O6 O 0.37204(13) 0.10843(8) 0.12434(11) 0.0456(4) Uani 1 1 d . . . . .
H6 H 0.4175 0.1047 0.1771 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0917(2) 0.05433(11) 0.0351(2) 0.0527(6) Uani 1 1 d . . . . .
H39A H 0.1352 0.0198 0.0184 0.079 Uiso 1 1 calc R U . . .
H39B H 0.0245 0.0612 -0.0160 0.079 Uiso 1 1 calc R U . . .
H39C H 0.0664 0.0461 0.0953 0.079 Uiso 1 1 calc R U . . .
C40 C 0.24977(17) 0.24682(9) 0.13276(14) 0.0337(4) Uani 1 1 d . . . . .
H40A H 0.3038 0.2130 0.1435 0.051 Uiso 1 1 calc R U . . .
H40B H 0.2200 0.2543 0.1912 0.051 Uiso 1 1 calc R U . . .
H40C H 0.2894 0.2829 0.1164 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7117(2) 0.31030(12) 0.32795(17) 0.0476(6) Uani 1 1 d . . . . .
H41A H 0.7880 0.3161 0.3699 0.057 Uiso 1 1 calc R U . . .
H41B H 0.7226 0.2859 0.2722 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6623(2) 0.37195(15) 0.2924(2) 0.0648(8) Uani 1 1 d . . . . .
H42A H 0.7166 0.3929 0.2590 0.078 Uiso 1 1 calc R U . . .
H42B H 0.5890 0.3663 0.2462 0.078 Uiso 1 1 calc R U . . .
C43 C 0.6417(2) 0.41039(12) 0.3762(2) 0.0649(8) Uani 1 1 d . . . . .
H43A H 0.6095 0.4496 0.3511 0.078 Uiso 1 1 calc R U . . .
H43B H 0.7165 0.4183 0.4193 0.078 Uiso 1 1 calc R U . . .
C44 C 0.5597(2) 0.38167(10) 0.43532(19) 0.0469(6) Uani 1 1 d . . . . .
C45 C 0.60477(18) 0.31612(9) 0.46671(14) 0.0340(4) Uani 1 1 d . . . . .
H45 H 0.6806 0.3227 0.5107 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5326(2) 0.28127(10) 0.52756(14) 0.0376(5) Uani 1 1 d . . . . .
H46A H 0.4587 0.2690 0.4868 0.045 Uiso 1 1 calc R U . . .
H46B H 0.5157 0.3077 0.5791 0.045 Uiso 1 1 calc R U . . .
O7 O 0.50988(14) 0.09897(8) 0.30130(12) 0.0517(4) Uani 1 1 d . . . . .
C47 C 0.5986(2) 0.22491(10) 0.57212(13) 0.0378(5) Uani 1 1 d . . . . .
H47A H 0.6652 0.2379 0.6213 0.045 Uiso 1 1 calc R U . . .
H47B H 0.5476 0.2008 0.6047 0.045 Uiso 1 1 calc R U . . .
C48 C 0.64118(17) 0.18540(10) 0.49951(13) 0.0315(4) Uani 1 1 d . . . . .
O8 O 0.40868(15) 0.40434(10) 0.29557(15) 0.0647(6) Uani 1 1 d . . . . .
O9 O 0.35456(14) 0.36793(9) 0.42604(13) 0.0539(4) Uani 1 1 d . . . . .
H9A H 0.2891 0.3755 0.3937 0.081 Uiso 1 1 calc R U . . .
C49 C 0.70313(17) 0.21896(10) 0.43155(14) 0.0328(4) Uani 1 1 d . . . . .
H49 H 0.7752 0.2353 0.4720 0.039 Uiso 1 1 calc R U . . .
C50 C 0.63297(17) 0.27530(10) 0.38424(13) 0.0325(4) Uani 1 1 d . . . . .
C51 C 0.7420(2) 0.17640(12) 0.35739(17) 0.0462(5) Uani 1 1 d . . . . .
H51A H 0.6779 0.1713 0.3018 0.055 Uiso 1 1 calc R U . . .
H51B H 0.8070 0.1951 0.3341 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7789(2) 0.11440(12) 0.4004(2) 0.0504(6) Uani 1 1 d . . . . .
H52A H 0.8459 0.1194 0.4536 0.060 Uiso 1 1 calc R U . . .
H52B H 0.8033 0.0891 0.3508 0.060 Uiso 1 1 calc R U . . .
C53 C 0.68234(19) 0.08186(10) 0.43814(17) 0.0416(5) Uani 1 1 d . . . . .
C54 C 0.63079(18) 0.12517(10) 0.50071(15) 0.0362(4) Uani 1 1 d . . . . .
H54 H 0.5879 0.1084 0.5440 0.043 Uiso 1 1 calc R U . . .
C55 C 0.5914(2) 0.05655(11) 0.35572(17) 0.0447(5) Uani 1 1 d . . . . .
H55 H 0.6194 0.0244 0.3168 0.054 Uiso 1 1 calc R U . . .
C56 C 0.4691(2) 0.05324(10) 0.35945(18) 0.0448(5) Uani 1 1 d . . . . .
H56A H 0.4240 0.0194 0.3259 0.054 Uiso 1 1 calc R U . . .
H56B H 0.4456 0.0664 0.4192 0.054 Uiso 1 1 calc R U . . .
C57 C 0.7329(3) 0.02616(13) 0.4981(2) 0.0639(8) Uani 1 1 d . . . . .
H57A H 0.6723 0.0065 0.5247 0.096 Uiso 1 1 calc R U . . .
H57B H 0.7947 0.0391 0.5504 0.096 Uiso 1 1 calc R U . . .
H57C H 0.7635 -0.0023 0.4569 0.096 Uiso 1 1 calc R U . . .
C58 C 0.4347(2) 0.38483(10) 0.37698(18) 0.0454(6) Uani 1 1 d . . . . .
C59 C 0.5608(3) 0.42129(12) 0.5255(2) 0.0702(9) Uani 1 1 d . . . . .
H59A H 0.5429 0.4630 0.5058 0.105 Uiso 1 1 calc R U . . .
H59B H 0.6370 0.4195 0.5672 0.105 Uiso 1 1 calc R U . . .
H59C H 0.5031 0.4063 0.5603 0.105 Uiso 1 1 calc R U . . .
C60 C 0.52093(18) 0.25466(11) 0.31548(14) 0.0371(5) Uani 1 1 d . . . . .
H60A H 0.4720 0.2897 0.2953 0.056 Uiso 1 1 calc R U . . .
H60B H 0.4797 0.2260 0.3488 0.056 Uiso 1 1 calc R U . . .
H60C H 0.5405 0.2352 0.2590 0.056 Uiso 1 1 calc R U . . .
C61 C 0.8217(2) 0.72136(11) 0.55078(15) 0.0402(5) Uani 1 1 d . . . . .
H61A H 0.8949 0.7201 0.5981 0.048 Uiso 1 1 calc R U . . .
H61B H 0.7817 0.7592 0.5611 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7470(2) 0.66767(12) 0.56872(15) 0.0435(5) Uani 1 1 d . . . . .
H62A H 0.7359 0.6688 0.6358 0.052 Uiso 1 1 calc R U . . .
H62B H 0.6706 0.6708 0.5260 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8032(2) 0.60800(12) 0.55026(15) 0.0439(5) Uani 1 1 d . . . . .
H63A H 0.7529 0.5744 0.5620 0.053 Uiso 1 1 calc R U . . .
H63B H 0.8771 0.6039 0.5963 0.053 Uiso 1 1 calc R U . . .
C64 C 0.82582(18) 0.60257(10) 0.44661(15) 0.0368(4) Uani 1 1 d . . . . .
C65 C 0.89756(17) 0.65921(10) 0.42529(14) 0.0327(4) Uani 1 1 d . . . . .
H65 H 0.9721 0.6556 0.4720 0.039 Uiso 1 1 calc R U . . .
C66 C 0.93199(18) 0.65943(10) 0.32586(15) 0.0372(4) Uani 1 1 d . . . . .
H66A H 0.9630 0.6195 0.3135 0.045 Uiso 1 1 calc R U . . .
H66B H 0.8632 0.6672 0.2754 0.045 Uiso 1 1 calc R U . . .
C67 C 1.02342(18) 0.70830(11) 0.32159(16) 0.0397(5) Uani 1 1 d . . . . .
H67A H 1.0967 0.6960 0.3633 0.048 Uiso 1 1 calc R U . . .
H67B H 1.0365 0.7110 0.2552 0.048 Uiso 1 1 calc R U . . .
C68 C 0.98965(17) 0.77002(10) 0.35271(15) 0.0353(4) Uani 1 1 d . . . . .
C69 C 0.94610(18) 0.77093(10) 0.44676(14) 0.0359(4) Uani 1 1 d . . . . .
H69 H 1.0126 0.7588 0.4980 0.043 Uiso 1 1 calc R U . . .
C70 C 0.84872(17) 0.72221(10) 0.44779(14) 0.0320(4) Uani 1 1 d . . . . .
C71 C 0.9110(2) 0.83503(11) 0.47330(17) 0.0443(5) Uani 1 1 d . . . . .
H71A H 0.8310 0.8431 0.4402 0.053 Uiso 1 1 calc R U . . .
H71B H 0.9138 0.8370 0.5432 0.053 Uiso 1 1 calc R U . . .
C72 C 0.9905(2) 0.88398(11) 0.44525(17) 0.0452(5) Uani 1 1 d . . . . .
H72A H 1.0697 0.8773 0.4815 0.054 Uiso 1 1 calc R U . . .
H72B H 0.9649 0.9239 0.4639 0.054 Uiso 1 1 calc R U . . .
C73 C 0.99204(19) 0.88461(11) 0.33644(16) 0.0401(5) Uani 1 1 d . . . . .
C74 C 1.00358(18) 0.81986(10) 0.30292(16) 0.0385(5) Uani 1 1 d . . . . .
H74 H 1.0222 0.8145 0.2416 0.046 Uiso 1 1 calc R U . . .
C75 C 0.87962(19) 0.91233(10) 0.28141(16) 0.0397(5) Uani 1 1 d . . . . .
H75 H 0.8085 0.8965 0.3004 0.048 Uiso 1 1 calc R U . . .
C76 C 0.8684(2) 0.97344(12) 0.24044(19) 0.0519(6) Uani 1 1 d . . . . .
H76A H 0.7944 0.9946 0.2371 0.062 Uiso 1 1 calc R U . . .
H76B H 0.9371 0.9997 0.2527 0.062 Uiso 1 1 calc R U . . .
O10 O 0.87001(14) 0.92129(8) 0.17865(11) 0.0461(4) Uani 1 1 d . . . . .
C77 C 1.0973(2) 0.92059(12) 0.3184(2) 0.0529(6) Uani 1 1 d . . . . .
H77A H 1.0931 0.9248 0.2493 0.079 Uiso 1 1 calc R U . . .
H77B H 1.1679 0.8992 0.3470 0.079 Uiso 1 1 calc R U . . .
H77C H 1.0977 0.9606 0.3476 0.079 Uiso 1 1 calc R U . . .
C78 C 0.71001(18) 0.59310(10) 0.37607(15) 0.0370(4) Uani 1 1 d . . . . .
O11 O 0.61814(14) 0.58779(9) 0.39966(12) 0.0541(4) Uani 1 1 d . . . . .
O12 O 0.72143(13) 0.58729(9) 0.28470(11) 0.0488(4) Uani 1 1 d . . . . .
H12 H 0.6572 0.5799 0.2501 0.073 Uiso 1 1 calc R U . . .
C79 C 0.8960(2) 0.54386(11) 0.44078(19) 0.0483(6) Uani 1 1 d . . . . .
H79A H 0.8547 0.5095 0.4607 0.072 Uiso 1 1 calc R U . . .
H79B H 0.9715 0.5474 0.4832 0.072 Uiso 1 1 calc R U . . .
H79C H 0.9060 0.5378 0.3747 0.072 Uiso 1 1 calc R U . . .
C80 C 0.73881(17) 0.73900(10) 0.37349(15) 0.0356(4) Uani 1 1 d . . . . .
H80A H 0.6849 0.7051 0.3659 0.053 Uiso 1 1 calc R U . . .
H80B H 0.7596 0.7480 0.3117 0.053 Uiso 1 1 calc R U . . .
H80C H 0.7027 0.7744 0.3960 0.053 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C10 113.45(18) . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 110.4(2) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 113.80(18) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C18 108.68(18) . . ?
C3 C4 C19 107.85(19) . . ?
C18 C4 C19 105.82(18) . . ?
C3 C4 C5 109.07(17) . . ?
C18 C4 C5 115.81(17) . . ?
C19 C4 C5 109.31(18) . . ?
C6 C5 C10 110.66(15) . . ?
C6 C5 C4 115.48(17) . . ?
C10 C5 C4 115.38(16) . . ?
C6 C5 H5 104.6 . . ?
C10 C5 H5 104.6 . . ?
C4 C5 H5 104.6 . . ?
C7 C6 C5 110.58(18) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 113.20(16) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C14 C8 C7 121.48(19) . . ?
C14 C8 C9 123.93(19) . . ?
C7 C8 C9 114.49(17) . . ?
C8 C9 C11 112.22(16) . . ?
C8 C9 C10 111.86(16) . . ?
C11 C9 C10 112.80(16) . . ?
C8 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C1 C10 C20 110.03(16) . . ?
C1 C10 C9 108.08(16) . . ?
C20 C10 C9 110.56(16) . . ?
C1 C10 C5 109.89(16) . . ?
C20 C10 C5 111.10(16) . . ?
C9 C10 C5 107.09(15) . . ?
C12 C11 C9 112.64(18) . . ?
C12 C11 H11A 109.1 . . ?
C9 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C9 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.94(17) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C15 109.24(16) . . ?
C14 C13 C17 108.80(18) . . ?
C15 C13 C17 112.22(17) . . ?
C14 C13 C12 108.97(17) . . ?
C15 C13 C12 108.32(17) . . ?
C17 C13 C12 109.25(18) . . ?
C8 C14 C13 125.16(19) . . ?
C8 C14 H14 117.4 . . ?
C13 C14 H14 117.4 . . ?
O1 C15 C16 60.03(15) . . ?
O1 C15 C13 116.91(17) . . ?
C16 C15 C13 124.69(19) . . ?
O1 C15 H15 114.6 . . ?
C16 C15 H15 114.6 . . ?
C13 C15 H15 114.6 . . ?
O1 C16 C15 59.60(14) . . ?
O1 C16 H16A 117.8 . . ?
C15 C16 H16A 117.8 . . ?
O1 C16 H16B 117.8 . . ?
C15 C16 H16B 117.8 . . ?
H16A C16 H16B 114.9 . . ?
C15 O1 C16 60.37(14) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 O3 121.2(2) . . ?
O2 C18 C4 124.5(2) . . ?
O3 C18 C4 114.12(18) . . ?
C18 O3 H3 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C30 113.18(17) . . ?
C22 C21 H21A 108.9 . . ?
C30 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C30 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 110.94(19) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 115.12(18) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C38 C24 C39 105.23(19) . . ?
C38 C24 C23 113.02(18) . . ?
C39 C24 C23 107.77(19) . . ?
C38 C24 C25 111.60(17) . . ?
C39 C24 C25 108.94(18) . . ?
C23 C24 C25 110.03(17) . . ?
C26 C25 C30 111.00(17) . . ?
C26 C25 C24 114.36(17) . . ?
C30 C25 C24 116.14(16) . . ?
C26 C25 H25 104.6 . . ?
C30 C25 H25 104.6 . . ?
C24 C25 H25 104.6 . . ?
C27 C26 C25 111.44(18) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 112.92(18) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C34 C28 C29 123.8(2) . . ?
C34 C28 C27 121.8(2) . . ?
C29 C28 C27 114.37(19) . . ?
C28 C29 C31 112.87(18) . . ?
C28 C29 C30 111.11(16) . . ?
C31 C29 C30 112.84(17) . . ?
C28 C29 H29 106.5 . . ?
C31 C29 H29 106.5 . . ?
C30 C29 H29 106.5 . . ?
C21 C30 C40 110.31(17) . . ?
C21 C30 C25 108.94(16) . . ?
C40 C30 C25 112.02(15) . . ?
C21 C30 C29 108.20(15) . . ?
C40 C30 C29 110.06(16) . . ?
C25 C30 C29 107.21(16) . . ?
C32 C31 C29 113.24(18) . . ?
C32 C31 H31A 108.9 . . ?
C29 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C29 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 113.12(17) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C35 109.21(17) . . ?
C34 C33 C37 109.33(19) . . ?
C35 C33 C37 111.33(19) . . ?
C34 C33 C32 108.63(18) . . ?
C35 C33 C32 108.87(18) . . ?
C37 C33 C32 109.42(18) . . ?
C28 C34 C33 125.1(2) . . ?
C28 C34 H34 117.5 . . ?
C33 C34 H34 117.5 . . ?
O4 C35 C36 59.60(15) . . ?
O4 C35 C33 117.02(18) . . ?
C36 C35 C33 124.8(2) . . ?
O4 C35 H35 114.6 . . ?
C36 C35 H35 114.6 . . ?
C33 C35 H35 114.6 . . ?
O4 C36 C35 60.08(15) . . ?
O4 C36 H36A 117.8 . . ?
C35 C36 H36A 117.8 . . ?
O4 C36 H36B 117.8 . . ?
C35 C36 H36B 117.8 . . ?
H36A C36 H36B 114.9 . . ?
C36 O4 C35 60.32(15) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 O6 121.9(2) . . ?
O5 C38 C24 122.8(2) . . ?
O6 C38 C24 115.23(19) . . ?
C38 O6 H6 109.5 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C24 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C50 112.7(2) . . ?
C42 C41 H41A 109.0 . . ?
C50 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C50 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C41 110.6(2) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 114.3(2) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C58 109.2(2) . . ?
C43 C44 C59 108.3(2) . . ?
C58 C44 C59 105.5(2) . . ?
C43 C44 C45 108.6(2) . . ?
C58 C44 C45 115.23(17) . . ?
C59 C44 C45 109.9(2) . . ?
C46 C45 C50 110.77(16) . . ?
C46 C45 C44 115.16(19) . . ?
C50 C45 C44 115.43(17) . . ?
C46 C45 H45 104.7 . . ?
C50 C45 H45 104.7 . . ?
C44 C45 H45 104.7 . . ?
C45 C46 C47 110.10(18) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.2 . . ?
C56 O7 C55 60.46(15) . . ?
C48 C47 C46 113.54(16) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C54 C48 C47 121.55(19) . . ?
C54 C48 C49 123.57(19) . . ?
C47 C48 C49 114.73(17) . . ?
C58 O9 H9A 109.5 . . ?
C48 C49 C51 112.34(18) . . ?
C48 C49 C50 112.26(16) . . ?
C51 C49 C50 113.27(17) . . ?
C48 C49 H49 106.1 . . ?
C51 C49 H49 106.1 . . ?
C50 C49 H49 106.1 . . ?
C41 C50 C60 110.44(16) . . ?
C41 C50 C45 109.61(18) . . ?
C60 C50 C45 110.97(17) . . ?
C41 C50 C49 107.21(18) . . ?
C60 C50 C49 110.38(17) . . ?
C45 C50 C49 108.13(15) . . ?
C52 C51 C49 112.01(19) . . ?
C52 C51 H51A 109.2 . . ?
C49 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C49 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 112.73(19) . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C55 112.07(18) . . ?
C54 C53 C52 108.79(19) . . ?
C55 C53 C52 111.4(2) . . ?
C54 C53 C57 109.8(2) . . ?
C55 C53 C57 105.4(2) . . ?
C52 C53 C57 109.4(2) . . ?
C48 C54 C53 125.0(2) . . ?
C48 C54 H54 117.5 . . ?
C53 C54 H54 117.5 . . ?
O7 C55 C56 59.57(14) . . ?
O7 C55 C53 117.51(19) . . ?
C56 C55 C53 122.9(2) . . ?
O7 C55 H55 115.1 . . ?
C56 C55 H55 115.1 . . ?
C53 C55 H55 115.1 . . ?
O7 C56 C55 59.97(15) . . ?
O7 C56 H56A 117.8 . . ?
C55 C56 H56A 117.8 . . ?
O7 C56 H56B 117.8 . . ?
C55 C56 H56B 117.8 . . ?
H56A C56 H56B 114.9 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O8 C58 O9 121.5(2) . . ?
O8 C58 C44 124.1(2) . . ?
O9 C58 C44 114.2(2) . . ?
C44 C59 H59A 109.5 . . ?
C44 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C44 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C50 C60 H60A 109.5 . . ?
C50 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C50 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C70 113.44(17) . . ?
C62 C61 H61A 108.9 . . ?
C70 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C70 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 110.96(19) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 113.15(18) . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
C64 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C78 C64 C63 109.13(18) . . ?
C78 C64 C79 105.52(18) . . ?
C63 C64 C79 108.05(18) . . ?
C78 C64 C65 115.24(17) . . ?
C63 C64 C65 108.72(17) . . ?
C79 C64 C65 109.94(17) . . ?
C66 C65 C70 110.99(17) . . ?
C66 C65 C64 115.30(17) . . ?
C70 C65 C64 115.74(16) . . ?
C66 C65 H65 104.4 . . ?
C70 C65 H65 104.4 . . ?
C64 C65 H65 104.4 . . ?
C67 C66 C65 110.67(17) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C68 C67 C66 113.22(17) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C74 C68 C67 121.53(19) . . ?
C74 C68 C69 123.4(2) . . ?
C67 C68 C69 114.98(19) . . ?
C68 C69 C71 112.30(19) . . ?
C68 C69 C70 111.90(16) . . ?
C71 C69 C70 113.11(18) . . ?
C68 C69 H69 106.3 . . ?
C71 C69 H69 106.3 . . ?
C70 C69 H69 106.3 . . ?
C80 C70 C61 109.93(17) . . ?
C80 C70 C65 111.65(16) . . ?
C61 C70 C65 109.48(17) . . ?
C80 C70 C69 110.22(17) . . ?
C61 C70 C69 107.62(16) . . ?
C65 C70 C69 107.84(16) . . ?
C72 C71 C69 112.08(19) . . ?
C72 C71 H71A 109.2 . . ?
C69 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C69 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 C73 113.14(18) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C74 C73 C75 109.88(17) . . ?
C74 C73 C77 107.97(19) . . ?
C75 C73 C77 110.9(2) . . ?
C74 C73 C72 108.80(19) . . ?
C75 C73 C72 109.37(19) . . ?
C77 C73 C72 109.82(19) . . ?
C68 C74 C73 125.6(2) . . ?
C68 C74 H74 117.2 . . ?
C73 C74 H74 117.2 . . ?
O10 C75 C76 59.60(15) . . ?
O10 C75 C73 116.98(18) . . ?
C76 C75 C73 124.9(2) . . ?
O10 C75 H75 114.6 . . ?
C76 C75 H75 114.6 . . ?
C73 C75 H75 114.6 . . ?
O10 C76 C75 59.71(14) . . ?
O10 C76 H76A 117.8 . . ?
C75 C76 H76A 117.8 . . ?
O10 C76 H76B 117.8 . . ?
C75 C76 H76B 117.8 . . ?
H76A C76 H76B 114.9 . . ?
C76 O10 C75 60.69(15) . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O11 C78 O12 122.04(19) . . ?
O11 C78 C64 124.57(19) . . ?
O12 C78 C64 113.26(18) . . ?
C78 O12 H12 109.5 . . ?
C64 C79 H79A 109.5 . . ?
C64 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C64 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C80 H80A 109.5 . . ?
C70 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C70 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.519(3) . ?
C1 C10 1.540(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.516(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.526(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C18 1.532(3) . ?
C4 C19 1.547(3) . ?
C4 C5 1.564(3) . ?
C5 C6 1.530(3) . ?
C5 C10 1.564(3) . ?
C5 H5 0.9900 . ?
C6 C7 1.528(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.504(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C14 1.329(3) . ?
C8 C9 1.509(3) . ?
C9 C11 1.538(3) . ?
C9 C10 1.563(3) . ?
C9 H9 0.9900 . ?
C10 C20 1.543(3) . ?
C11 C12 1.525(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.538(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.512(3) . ?
C13 C15 1.522(3) . ?
C13 C17 1.531(3) . ?
C14 H14 0.9400 . ?
C15 O1 1.444(3) . ?
C15 C16 1.456(3) . ?
C15 H15 0.9900 . ?
C16 O1 1.451(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 O2 1.202(3) . ?
C18 O3 1.327(3) . ?
O3 H3 0.8300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.525(3) . ?
C21 C30 1.538(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.514(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.542(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C38 1.531(3) . ?
C24 C39 1.540(3) . ?
C24 C25 1.568(3) . ?
C25 C26 1.533(3) . ?
C25 C30 1.557(3) . ?
C25 H25 0.9900 . ?
C26 C27 1.524(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.509(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C34 1.326(3) . ?
C28 C29 1.509(3) . ?
C29 C31 1.537(3) . ?
C29 C30 1.569(3) . ?
C29 H29 0.9900 . ?
C30 C40 1.540(2) . ?
C31 C32 1.523(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.536(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.511(3) . ?
C33 C35 1.520(3) . ?
C33 C37 1.532(3) . ?
C34 H34 0.9400 . ?
C35 O4 1.449(3) . ?
C35 C36 1.453(3) . ?
C35 H35 0.9900 . ?
C36 O4 1.442(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 O5 1.204(3) . ?
C38 O6 1.326(3) . ?
O6 H6 0.8300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.520(4) . ?
C41 C50 1.539(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.510(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.530(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C58 1.536(3) . ?
C44 C59 1.539(4) . ?
C44 C45 1.569(3) . ?
C45 C46 1.527(3) . ?
C45 C50 1.555(3) . ?
C45 H45 0.9900 . ?
C46 C47 1.530(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
O7 C56 1.438(3) . ?
O7 C55 1.444(3) . ?
C47 C48 1.502(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C54 1.330(3) . ?
C48 C49 1.506(3) . ?
O8 C58 1.206(3) . ?
O9 C58 1.328(3) . ?
O9 H9A 0.8300 . ?
C49 C51 1.538(3) . ?
C49 C50 1.562(3) . ?
C49 H49 0.9900 . ?
C50 C60 1.541(3) . ?
C51 C52 1.520(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.524(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.505(3) . ?
C53 C55 1.520(3) . ?
C53 C57 1.539(3) . ?
C54 H54 0.9400 . ?
C55 C56 1.451(3) . ?
C55 H55 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.522(3) . ?
C61 C70 1.546(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.515(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 C64 1.541(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C78 1.533(3) . ?
C64 C79 1.543(3) . ?
C64 C65 1.566(3) . ?
C65 C66 1.534(3) . ?
C65 C70 1.556(3) . ?
C65 H65 0.9900 . ?
C66 C67 1.529(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C68 1.503(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 C74 1.329(3) . ?
C68 C69 1.513(3) . ?
C69 C71 1.535(3) . ?
C69 C70 1.570(3) . ?
C69 H69 0.9900 . ?
C70 C80 1.538(3) . ?
C71 C72 1.528(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 C73 1.537(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C73 C74 1.514(3) . ?
C73 C75 1.521(3) . ?
C73 C77 1.532(3) . ?
C74 H74 0.9400 . ?
C75 O10 1.444(3) . ?
C75 C76 1.458(4) . ?
C75 H75 0.9900 . ?
C76 O10 1.442(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 O11 1.197(3) . ?
C78 O12 1.327(3) . ?
O12 H12 0.8300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O7 0.83 1.87 2.700(2) 175.0 .
O12 H12 O1 0.83 1.87 2.704(2) 178.1 .
O3 H3 O10 0.83 1.92 2.748(2) 173.6 .
O9 H9A O4 0.83 1.97 2.788(2) 167.9 .
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
C10 C1 C2 C3 56.6(3) . . . . ?
C1 C2 C3 C4 -58.5(3) . . . . ?
C2 C3 C4 C18 -73.2(2) . . . . ?
C2 C3 C4 C19 172.56(19) . . . . ?
C2 C3 C4 C5 53.9(2) . . . . ?
C3 C4 C5 C6 179.31(17) . . . . ?
C18 C4 C5 C6 -57.8(2) . . . . ?
C19 C4 C5 C6 61.6(2) . . . . ?
C3 C4 C5 C10 -49.5(2) . . . . ?
C18 C4 C5 C10 73.4(2) . . . . ?
C19 C4 C5 C10 -167.19(18) . . . . ?
C10 C5 C6 C7 59.1(2) . . . . ?
C4 C5 C6 C7 -167.51(16) . . . . ?
C5 C6 C7 C8 -51.6(2) . . . . ?
C6 C7 C8 C14 -134.9(2) . . . . ?
C6 C7 C8 C9 48.7(2) . . . . ?
C14 C8 C9 C11 3.8(3) . . . . ?
C7 C8 C9 C11 -179.78(17) . . . . ?
C14 C8 C9 C10 131.8(2) . . . . ?
C7 C8 C9 C10 -51.8(2) . . . . ?
C2 C1 C10 C20 71.3(2) . . . . ?
C2 C1 C10 C9 -167.85(18) . . . . ?
C2 C1 C10 C5 -51.3(2) . . . . ?
C8 C9 C10 C1 174.87(16) . . . . ?
C11 C9 C10 C1 -57.5(2) . . . . ?
C8 C9 C10 C20 -64.6(2) . . . . ?
C11 C9 C10 C20 63.0(2) . . . . ?
C8 C9 C10 C5 56.53(19) . . . . ?
C11 C9 C10 C5 -175.84(16) . . . . ?
C6 C5 C10 C1 -178.08(17) . . . . ?
C4 C5 C10 C1 48.5(2) . . . . ?
C6 C5 C10 C20 59.9(2) . . . . ?
C4 C5 C10 C20 -73.5(2) . . . . ?
C6 C5 C10 C9 -60.9(2) . . . . ?
C4 C5 C10 C9 165.63(16) . . . . ?
C8 C9 C11 C12 -34.7(2) . . . . ?
C10 C9 C11 C12 -162.11(17) . . . . ?
C9 C11 C12 C13 58.0(2) . . . . ?
C11 C12 C13 C14 -46.4(2) . . . . ?
C11 C12 C13 C15 72.3(2) . . . . ?
C11 C12 C13 C17 -165.17(18) . . . . ?
C7 C8 C14 C13 -170.35(18) . . . . ?
C9 C8 C14 C13 5.8(3) . . . . ?
C15 C13 C14 C8 -102.5(2) . . . . ?
C17 C13 C14 C8 134.7(2) . . . . ?
C12 C13 C14 C8 15.7(3) . . . . ?
C14 C13 C15 O1 -60.2(2) . . . . ?
C17 C13 C15 O1 60.5(2) . . . . ?
C12 C13 C15 O1 -178.81(17) . . . . ?
C14 C13 C15 C16 -131.0(2) . . . . ?
C17 C13 C15 C16 -10.2(3) . . . . ?
C12 C13 C15 C16 110.5(2) . . . . ?
C13 C15 C16 O1 103.7(2) . . . . ?
C13 C15 O1 C16 -116.4(2) . . . . ?
C3 C4 C18 O2 0.3(3) . . . . ?
C19 C4 C18 O2 115.9(3) . . . . ?
C5 C4 C18 O2 -122.9(3) . . . . ?
C3 C4 C18 O3 -175.93(19) . . . . ?
C19 C4 C18 O3 -60.3(2) . . . . ?
C5 C4 C18 O3 60.9(3) . . . . ?
C30 C21 C22 C23 57.7(2) . . . . ?
C21 C22 C23 C24 -54.2(2) . . . . ?
C22 C23 C24 C38 -77.7(2) . . . . ?
C22 C23 C24 C39 166.48(19) . . . . ?
C22 C23 C24 C25 47.8(2) . . . . ?
C38 C24 C25 C26 -51.5(2) . . . . ?
C39 C24 C25 C26 64.3(2) . . . . ?
C23 C24 C25 C26 -177.78(17) . . . . ?
C38 C24 C25 C30 79.9(2) . . . . ?
C39 C24 C25 C30 -164.38(18) . . . . ?
C23 C24 C25 C30 -46.4(2) . . . . ?
C30 C25 C26 C27 57.4(2) . . . . ?
C24 C25 C26 C27 -168.79(17) . . . . ?
C25 C26 C27 C28 -50.3(3) . . . . ?
C26 C27 C28 C34 -132.5(2) . . . . ?
C26 C27 C28 C29 49.3(2) . . . . ?
C34 C28 C29 C31 0.3(3) . . . . ?
C27 C28 C29 C31 178.49(18) . . . . ?
C34 C28 C29 C30 128.2(2) . . . . ?
C27 C28 C29 C30 -53.6(2) . . . . ?
C22 C21 C30 C40 68.6(2) . . . . ?
C22 C21 C30 C25 -54.7(2) . . . . ?
C22 C21 C30 C29 -170.98(17) . . . . ?
C26 C25 C30 C21 -177.09(16) . . . . ?
C24 C25 C30 C21 50.0(2) . . . . ?
C26 C25 C30 C40 60.6(2) . . . . ?
C24 C25 C30 C40 -72.3(2) . . . . ?
C26 C25 C30 C29 -60.2(2) . . . . ?
C24 C25 C30 C29 166.88(16) . . . . ?
C28 C29 C30 C21 175.03(17) . . . . ?
C31 C29 C30 C21 -57.0(2) . . . . ?
C28 C29 C30 C40 -64.4(2) . . . . ?
C31 C29 C30 C40 63.6(2) . . . . ?
C28 C29 C30 C25 57.7(2) . . . . ?
C31 C29 C30 C25 -174.39(16) . . . . ?
C28 C29 C31 C32 -30.1(2) . . . . ?
C30 C29 C31 C32 -157.09(17) . . . . ?
C29 C31 C32 C33 55.9(2) . . . . ?
C31 C32 C33 C34 -48.2(2) . . . . ?
C31 C32 C33 C35 70.6(2) . . . . ?
C31 C32 C33 C37 -167.5(2) . . . . ?
C29 C28 C34 C33 5.1(3) . . . . ?
C27 C28 C34 C33 -172.90(19) . . . . ?
C35 C33 C34 C28 -99.7(3) . . . . ?
C37 C33 C34 C28 138.3(2) . . . . ?
C32 C33 C34 C28 18.9(3) . . . . ?
C34 C33 C35 O4 -64.5(2) . . . . ?
C37 C33 C35 O4 56.3(3) . . . . ?
C32 C33 C35 O4 177.03(18) . . . . ?
C34 C33 C35 C36 -134.8(2) . . . . ?
C37 C33 C35 C36 -14.0(3) . . . . ?
C32 C33 C35 C36 106.7(3) . . . . ?
C33 C35 C36 O4 103.5(2) . . . . ?
C33 C35 O4 C36 -116.4(2) . . . . ?
C39 C24 C38 O5 -47.5(3) . . . . ?
C23 C24 C38 O5 -164.8(2) . . . . ?
C25 C24 C38 O5 70.6(3) . . . . ?
C39 C24 C38 O6 130.5(2) . . . . ?
C23 C24 C38 O6 13.1(3) . . . . ?
C25 C24 C38 O6 -111.5(2) . . . . ?
C50 C41 C42 C43 57.4(3) . . . . ?
C41 C42 C43 C44 -58.1(3) . . . . ?
C42 C43 C44 C58 -73.6(3) . . . . ?
C42 C43 C44 C59 172.1(2) . . . . ?
C42 C43 C44 C45 52.8(3) . . . . ?
C43 C44 C45 C46 179.45(19) . . . . ?
C58 C44 C45 C46 -57.8(3) . . . . ?
C59 C44 C45 C46 61.2(2) . . . . ?
C43 C44 C45 C50 -49.5(2) . . . . ?
C58 C44 C45 C50 73.3(3) . . . . ?
C59 C44 C45 C50 -167.7(2) . . . . ?
C50 C45 C46 C47 59.3(2) . . . . ?
C44 C45 C46 C47 -167.43(17) . . . . ?
C45 C46 C47 C48 -52.2(2) . . . . ?
C46 C47 C48 C54 -136.0(2) . . . . ?
C46 C47 C48 C49 48.2(2) . . . . ?
C54 C48 C49 C51 5.7(3) . . . . ?
C47 C48 C49 C51 -178.59(17) . . . . ?
C54 C48 C49 C50 134.8(2) . . . . ?
C47 C48 C49 C50 -49.6(2) . . . . ?
C42 C41 C50 C60 69.5(3) . . . . ?
C42 C41 C50 C45 -53.1(2) . . . . ?
C42 C41 C50 C49 -170.2(2) . . . . ?
C46 C45 C50 C41 -176.68(17) . . . . ?
C44 C45 C50 C41 50.2(2) . . . . ?
C46 C45 C50 C60 61.1(2) . . . . ?
C44 C45 C50 C60 -72.1(2) . . . . ?
C46 C45 C50 C49 -60.1(2) . . . . ?
C44 C45 C50 C49 166.73(17) . . . . ?
C48 C49 C50 C41 172.51(17) . . . . ?
C51 C49 C50 C41 -58.9(2) . . . . ?
C48 C49 C50 C60 -67.1(2) . . . . ?
C51 C49 C50 C60 61.4(2) . . . . ?
C48 C49 C50 C45 54.4(2) . . . . ?
C51 C49 C50 C45 -177.05(17) . . . . ?
C48 C49 C51 C52 -35.3(2) . . . . ?
C50 C49 C51 C52 -163.85(18) . . . . ?
C49 C51 C52 C53 59.1(3) . . . . ?
C51 C52 C53 C54 -48.8(2) . . . . ?
C51 C52 C53 C55 75.2(2) . . . . ?
C51 C52 C53 C57 -168.7(2) . . . . ?
C47 C48 C54 C53 -172.94(18) . . . . ?
C49 C48 C54 C53 2.5(3) . . . . ?
C55 C53 C54 C48 -104.6(2) . . . . ?
C52 C53 C54 C48 19.0(3) . . . . ?
C57 C53 C54 C48 138.7(2) . . . . ?
C56 O7 C55 C53 -113.8(3) . . . . ?
C54 C53 C55 O7 45.8(3) . . . . ?
C52 C53 C55 O7 -76.3(3) . . . . ?
C57 C53 C55 O7 165.2(2) . . . . ?
C54 C53 C55 C56 -24.1(3) . . . . ?
C52 C53 C55 C56 -146.2(2) . . . . ?
C57 C53 C55 C56 95.2(3) . . . . ?
C53 C55 C56 O7 105.0(2) . . . . ?
C43 C44 C58 O8 3.4(4) . . . . ?
C59 C44 C58 O8 119.6(3) . . . . ?
C45 C44 C58 O8 -119.1(3) . . . . ?
C43 C44 C58 O9 -172.2(2) . . . . ?
C59 C44 C58 O9 -56.0(3) . . . . ?
C45 C44 C58 O9 65.3(3) . . . . ?
C70 C61 C62 C63 56.7(2) . . . . ?
C61 C62 C63 C64 -58.3(2) . . . . ?
C62 C63 C64 C78 -72.5(2) . . . . ?
C62 C63 C64 C79 173.26(19) . . . . ?
C62 C63 C64 C65 54.0(2) . . . . ?
C78 C64 C65 C66 -59.6(2) . . . . ?
C63 C64 C65 C66 177.51(17) . . . . ?
C79 C64 C65 C66 59.4(2) . . . . ?
C78 C64 C65 C70 72.3(2) . . . . ?
C63 C64 C65 C70 -50.6(2) . . . . ?
C79 C64 C65 C70 -168.69(17) . . . . ?
C70 C65 C66 C67 58.7(2) . . . . ?
C64 C65 C66 C67 -167.15(17) . . . . ?
C65 C66 C67 C68 -51.5(2) . . . . ?
C66 C67 C68 C74 -135.1(2) . . . . ?
C66 C67 C68 C69 48.3(2) . . . . ?
C74 C68 C69 C71 4.6(3) . . . . ?
C67 C68 C69 C71 -178.93(18) . . . . ?
C74 C68 C69 C70 133.0(2) . . . . ?
C67 C68 C69 C70 -50.5(2) . . . . ?
C62 C61 C70 C80 71.7(2) . . . . ?
C62 C61 C70 C65 -51.3(2) . . . . ?
C62 C61 C70 C69 -168.24(18) . . . . ?
C66 C65 C70 C80 61.3(2) . . . . ?
C64 C65 C70 C80 -72.6(2) . . . . ?
C66 C65 C70 C61 -176.75(16) . . . . ?
C64 C65 C70 C61 49.4(2) . . . . ?
C66 C65 C70 C69 -59.9(2) . . . . ?
C64 C65 C70 C69 166.18(16) . . . . ?
C68 C69 C70 C80 -67.2(2) . . . . ?
C71 C69 C70 C80 60.9(2) . . . . ?
C68 C69 C70 C61 172.96(17) . . . . ?
C71 C69 C70 C61 -59.0(2) . . . . ?
C68 C69 C70 C65 55.0(2) . . . . ?
C71 C69 C70 C65 -177.01(17) . . . . ?
C68 C69 C71 C72 -36.3(3) . . . . ?
C70 C69 C71 C72 -164.17(18) . . . . ?
C69 C71 C72 C73 59.0(3) . . . . ?
C71 C72 C73 C74 -45.4(3) . . . . ?
C71 C72 C73 C75 74.6(2) . . . . ?
C71 C72 C73 C77 -163.4(2) . . . . ?
C67 C68 C74 C73 -168.93(19) . . . . ?
C69 C68 C74 C73 7.4(3) . . . . ?
C75 C73 C74 C68 -106.4(3) . . . . ?
C77 C73 C74 C68 132.4(2) . . . . ?
C72 C73 C74 C68 13.3(3) . . . . ?
C74 C73 C75 O10 -65.7(2) . . . . ?
C77 C73 C75 O10 53.6(3) . . . . ?
C72 C73 C75 O10 174.94(18) . . . . ?
C74 C73 C75 C76 -136.0(2) . . . . ?
C77 C73 C75 C76 -16.7(3) . . . . ?
C72 C73 C75 C76 104.6(3) . . . . ?
C73 C75 C76 O10 103.4(2) . . . . ?
C73 C75 O10 C76 -116.5(2) . . . . ?
C63 C64 C78 O11 -3.5(3) . . . . ?
C79 C64 C78 O11 112.4(3) . . . . ?
C65 C64 C78 O11 -126.1(2) . . . . ?
C63 C64 C78 O12 -179.33(19) . . . . ?
C79 C64 C78 O12 -63.4(2) . . . . ?
C65 C64 C78 O12 58.0(2) . . . . ?
