#------------------------------------------------------------------------------
#$Date: 2022-02-24 04:11:56 +0200 (Thu, 24 Feb 2022) $
#$Revision: 273141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244496.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_7244496
loop_
_publ_author_name
'Ou, Guang-Chuan'
'Chen, Hai-Yang'
'Wang, Qiong'
'Zhou, Qiang'
'Zeng, Fei'
_publ_section_title
;
 Structure and absolute configuration of liquid molecules based on
 adamantane derivative cocrystallization
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6459
_journal_page_last               6462
_journal_paper_doi               10.1039/D1RA09284G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C60 H76 O10'
_chemical_formula_weight         957.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.473(8)
_cell_angle_beta                 96.914(8)
_cell_angle_gamma                119.118(7)
_cell_formula_units_Z            2
_cell_length_a                   14.571(10)
_cell_length_b                   14.891(11)
_cell_length_c                   15.392(11)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.19
_cell_volume                     2747(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26435
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.9660
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1212P)²+1.0426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                6972
_reflns_number_total             9676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra09284g2.cif
_cod_data_source_block           2105071_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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-1
_cod_database_code               7244496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.53593(12) 0.17553(12) 0.48064(10) 0.0522(4) Uani 1 1 d . . .
O7 O 0.46364(13) 0.50407(14) 0.64859(12) 0.0571(4) Uani 1 1 d . . .
O4 O 0.79936(15) 0.32615(15) 0.31941(12) 0.0681(5) Uani 1 1 d . . .
O5 O 0.77742(14) 0.24305(16) 0.83194(14) 0.0698(5) Uani 1 1 d . . .
O1 O 0.66545(16) 0.52641(17) 0.99282(12) 0.0709(5) Uani 1 1 d . . .
O8 O 0.09389(14) 0.33717(16) 0.64935(16) 0.0754(6) Uani 1 1 d . . .
C21 C 0.69090(16) 0.35216(17) 0.55834(14) 0.0389(5) Uani 1 1 d . . .
C10 C 0.53955(16) 0.34876(17) 0.62541(13) 0.0394(5) Uani 1 1 d . . .
H10A H 0.4870 0.2807 0.5776 0.047 Uiso 1 1 calc R . .
H10B H 0.5469 0.4073 0.6028 0.047 Uiso 1 1 calc R . .
C3 C 0.65034(16) 0.35793(17) 0.64606(13) 0.0383(5) Uani 1 1 d . . .
C41 C 0.38688(17) 0.34452(17) 0.69170(14) 0.0418(5) Uani 1 1 d . . .
C22 C 0.63315(17) 0.25973(17) 0.47868(14) 0.0421(5) Uani 1 1 d . . .
C7 C 0.49802(16) 0.35415(17) 0.71260(14) 0.0398(5) Uani 1 1 d . . .
O10 O 0.20992(19) 1.00314(19) 0.76019(17) 0.0909(7) Uani 1 1 d . . .
C5 C 0.69247(17) 0.47308(18) 0.81294(14) 0.0429(5) Uani 1 1 d . . .
C1 C 0.60004(17) 0.26887(18) 0.76998(14) 0.0423(5) Uani 1 1 d . . .
C2 C 0.64018(17) 0.26587(18) 0.68202(14) 0.0418(5) Uani 1 1 d . . .
H2A H 0.7105 0.2727 0.6953 0.050 Uiso 1 1 calc R . .
H2B H 0.5894 0.1967 0.6348 0.050 Uiso 1 1 calc R . .
C24 C 0.76977(19) 0.34195(19) 0.39988(15) 0.0485(5) Uani 1 1 d . . .
C26 C 0.78655(17) 0.43614(18) 0.55218(15) 0.0450(5) Uani 1 1 d . . .
H26 H 0.8266 0.4986 0.6030 0.054 Uiso 1 1 calc R . .
C6 C 0.58067(17) 0.46098(18) 0.78888(14) 0.0436(5) Uani 1 1 d . . .
H6A H 0.5540 0.4634 0.8436 0.052 Uiso 1 1 calc R . .
H6B H 0.5884 0.5211 0.7687 0.052 Uiso 1 1 calc R . .
C46 C 0.29389(18) 0.26171(18) 0.70336(15) 0.0466(5) Uani 1 1 d . . .
H46 H 0.2986 0.2080 0.7213 0.056 Uiso 1 1 calc R . .
C31 C 0.58701(19) 0.1734(2) 0.80132(15) 0.0483(5) Uani 1 1 d . . .
C4 C 0.73006(17) 0.46614(18) 0.72328(14) 0.0419(5) Uani 1 1 d . . .
H4A H 0.7373 0.5253 0.7017 0.050 Uiso 1 1 calc R . .
H4B H 0.8012 0.4747 0.7367 0.050 Uiso 1 1 calc R . .
C8 C 0.48999(17) 0.26147(18) 0.74661(14) 0.0427(5) Uani 1 1 d . . .
H8A H 0.4378 0.1929 0.6993 0.051 Uiso 1 1 calc R . .
H8B H 0.4629 0.2625 0.8012 0.051 Uiso 1 1 calc R . .
O2 O 0.9845(2) 0.8740(2) 1.10050(17) 0.1016(8) Uani 1 1 d . . .
C23 C 0.67291(19) 0.25507(19) 0.40199(15) 0.0483(5) Uani 1 1 d . . .
H23 H 0.6342 0.1927 0.3510 0.058 Uiso 1 1 calc R . .
C42 C 0.37447(17) 0.42249(19) 0.66284(16) 0.0470(5) Uani 1 1 d . . .
C25 C 0.82713(19) 0.43341(19) 0.47473(16) 0.0500(5) Uani 1 1 d . . .
H25 H 0.8919 0.4927 0.4741 0.060 Uiso 1 1 calc R . .
C9 C 0.68087(18) 0.37812(19) 0.84490(15) 0.0469(5) Uani 1 1 d . . .
H9A H 0.6558 0.3798 0.9005 0.056 Uiso 1 1 calc R . .
H9B H 0.7514 0.3857 0.8596 0.056 Uiso 1 1 calc R . .
C11 C 0.77255(18) 0.58154(19) 0.88824(15) 0.0485(5) Uani 1 1 d . . .
C45 C 0.19397(19) 0.2540(2) 0.68994(17) 0.0534(6) Uani 1 1 d . . .
H45 H 0.1338 0.1967 0.6986 0.064 Uiso 1 1 calc R . .
C44 C 0.18602(18) 0.3327(2) 0.66369(18) 0.0543(6) Uani 1 1 d . . .
C36 C 0.4865(2) 0.0893(2) 0.80043(16) 0.0551(6) Uani 1 1 d . . .
H36 H 0.4260 0.0939 0.7830 0.066 Uiso 1 1 calc R . .
C16 C 0.8633(2) 0.6629(2) 0.87385(17) 0.0576(6) Uani 1 1 d . . .
H16 H 0.8761 0.6504 0.8160 0.069 Uiso 1 1 calc R . .
C43 C 0.27588(19) 0.4167(2) 0.65008(18) 0.0561(6) Uani 1 1 d . . .
H43 H 0.2700 0.4699 0.6322 0.067 Uiso 1 1 calc R . .
C32 C 0.6755(2) 0.1626(2) 0.83010(18) 0.0583(6) Uani 1 1 d . . .
C12 C 0.7565(2) 0.6043(2) 0.97743(16) 0.0585(6) Uani 1 1 d . . .
C27 C 0.4709(2) 0.0849(2) 0.40008(18) 0.0630(7) Uani 1 1 d . . .
H27A H 0.5083 0.0473 0.3842 0.076 Uiso 1 1 calc R . .
H27B H 0.4563 0.1082 0.3487 0.076 Uiso 1 1 calc R . .
O6 O 0.5543(2) -0.0957(2) 0.8715(2) 0.1206(10) Uani 1 1 d . . .
C35 C 0.4700(3) -0.0015(2) 0.8239(2) 0.0684(7) Uani 1 1 d . . .
H35 H 0.4006 -0.0554 0.8224 0.082 Uiso 1 1 calc R . .
C15 C 0.9377(2) 0.7636(2) 0.9410(2) 0.0692(7) Uani 1 1 d . . .
H15 H 0.9979 0.8166 0.9282 0.083 Uiso 1 1 calc R . .
C47 C 0.4590(2) 0.5889(2) 0.6266(2) 0.0673(7) Uani 1 1 d . . .
H47A H 0.4384 0.6242 0.6741 0.081 Uiso 1 1 calc R . .
H47B H 0.4055 0.5609 0.5683 0.081 Uiso 1 1 calc R . .
C14 C 0.9182(2) 0.7811(2) 1.02702(19) 0.0719(8) Uani 1 1 d . . .
C13 C 0.8288(2) 0.7025(3) 1.04476(19) 0.0713(8) Uani 1 1 d . . .
H13 H 0.8168 0.7155 1.1029 0.086 Uiso 1 1 calc R . .
C33 C 0.6597(3) 0.0719(3) 0.8527(2) 0.0748(8) Uani 1 1 d . . .
H33 H 0.7195 0.0663 0.8705 0.090 Uiso 1 1 calc R . .
C29 C 0.8953(2) 0.4126(2) 0.3099(2) 0.0699(8) Uani 1 1 d . . .
H29A H 0.9582 0.4299 0.3558 0.084 Uiso 1 1 calc R . .
H29B H 0.8906 0.4766 0.3191 0.084 Uiso 1 1 calc R . .
C49 C -0.0048(2) 0.2491(2) 0.6504(3) 0.0797(9) Uani 1 1 d . . .
H49A H 0.0007 0.2378 0.7101 0.096 Uiso 1 1 calc R . .
H49B H -0.0231 0.1835 0.6036 0.096 Uiso 1 1 calc R . .
C34 C 0.5579(3) -0.0098(3) 0.8492(2) 0.0770(8) Uani 1 1 d . . .
C55 C 0.0407(3) 0.8723(2) 0.6390(2) 0.0804(8) Uani 1 1 d U . .
C17 C 0.6553(3) 0.5292(3) 1.0841(2) 0.0867(10) Uani 1 1 d . . .
H17A H 0.6503 0.5908 1.1129 0.104 Uiso 1 1 calc R . .
H17B H 0.7182 0.5357 1.1211 0.104 Uiso 1 1 calc R . .
C28 C 0.3669(3) 0.0118(3) 0.4200(2) 0.0917(11) Uani 1 1 d . . .
H28A H 0.3826 -0.0088 0.4722 0.137 Uiso 1 1 calc R . .
H28B H 0.3220 -0.0519 0.3673 0.137 Uiso 1 1 calc R . .
H28C H 0.3293 0.0489 0.4334 0.137 Uiso 1 1 calc R . .
C48 C 0.5689(3) 0.6669(3) 0.6201(3) 0.0937(11) Uani 1 1 d . . .
H48A H 0.6206 0.6964 0.6790 0.141 Uiso 1 1 calc R . .
H48B H 0.5678 0.7245 0.6026 0.141 Uiso 1 1 calc R . .
H48C H 0.5896 0.6303 0.5747 0.141 Uiso 1 1 calc R . .
C50 C -0.0908(2) 0.2763(3) 0.6312(3) 0.0987(12) Uani 1 1 d . . .
H50A H -0.0745 0.3382 0.6804 0.148 Uiso 1 1 calc R . .
H50B H -0.1608 0.2156 0.6269 0.148 Uiso 1 1 calc R . .
H50C H -0.0918 0.2924 0.5741 0.148 Uiso 1 1 calc R . .
C19 C 1.0739(3) 0.9590(3) 1.0869(3) 0.0997(12) Uani 1 1 d . . .
H19A H 1.0502 0.9833 1.0402 0.120 Uiso 1 1 calc R . .
H19B H 1.1212 0.9356 1.0661 0.120 Uiso 1 1 calc R . .
C53 C 0.1565(3) 0.9052(3) 0.6781(3) 0.0919(10) Uani 1 1 d . . .
H53 H 0.1572 0.8458 0.6951 0.110 Uiso 1 1 calc R . .
C30 C 0.9070(3) 0.3788(3) 0.2158(3) 0.0999(12) Uani 1 1 d . . .
H30A H 0.9058 0.3123 0.2055 0.150 Uiso 1 1 calc R . .
H30B H 0.9748 0.4341 0.2102 0.150 Uiso 1 1 calc R . .
H30C H 0.8479 0.3683 0.1709 0.150 Uiso 1 1 calc R . .
C51 C 0.1997(4) 0.9914(4) 0.8412(3) 0.1059(12) Uani 1 1 d U . .
O9 O 0.1520(4) 0.9048(3) 0.8511(3) 0.1817(18) Uani 1 1 d . . .
C37 C 0.8702(3) 0.2643(3) 0.8950(3) 0.1114(14) Uani 1 1 d U . .
H37A H 0.8868 0.2093 0.8726 0.134 Uiso 1 1 calc R . .
H37B H 0.8547 0.2610 0.9542 0.134 Uiso 1 1 calc R . .
C56 C -0.0440(3) 0.7702(3) 0.6281(3) 0.1069(12) Uani 1 1 d . . .
H56 H -0.0304 0.7222 0.6481 0.128 Uiso 1 1 calc R . .
C58 C -0.1704(3) 0.8054(4) 0.5607(3) 0.1032(12) Uani 1 1 d U . .
H58 H -0.2419 0.7823 0.5332 0.124 Uiso 1 1 calc R . .
C39 C 0.4527(4) -0.1896(3) 0.8619(3) 0.1133(14) Uani 1 1 d . . .
H39A H 0.3993 -0.2034 0.8086 0.136 Uiso 1 1 calc R . .
H39B H 0.4604 -0.2519 0.8528 0.136 Uiso 1 1 calc R . .
C60 C 0.0175(3) 0.9407(3) 0.6124(3) 0.1076(12) Uani 1 1 d U . .
H60 H 0.0735 1.0110 0.6208 0.129 Uiso 1 1 calc R . .
C52 C 0.2574(4) 1.0937(4) 0.9168(3) 0.1269(16) Uani 1 1 d . . .
H52A H 0.2146 1.1264 0.9187 0.190 Uiso 1 1 calc R . .
H52B H 0.3262 1.1416 0.9073 0.190 Uiso 1 1 calc R . .
H52C H 0.2692 1.0802 0.9742 0.190 Uiso 1 1 calc R . .
C59 C -0.0886(4) 0.9078(4) 0.5727(3) 0.1149(13) Uani 1 1 d . . .
H59 H -0.1038 0.9558 0.5543 0.138 Uiso 1 1 calc R . .
C54 C 0.2258(3) 0.9371(4) 0.6118(3) 0.1141(14) Uani 1 1 d U . .
H54A H 0.2244 0.9949 0.5948 0.171 Uiso 1 1 calc R . .
H54B H 0.1977 0.8758 0.5576 0.171 Uiso 1 1 calc R . .
H54C H 0.2994 0.9609 0.6409 0.171 Uiso 1 1 calc R . .
C57 C -0.1478(4) 0.7386(4) 0.5882(3) 0.1183(14) Uani 1 1 d . . .
H57 H -0.2042 0.6685 0.5802 0.142 Uiso 1 1 calc R . .
C18 C 0.5549(4) 0.4268(4) 1.0771(3) 0.1142(14) Uani 1 1 d U . .
H18A H 0.4931 0.4217 1.0409 0.171 Uiso 1 1 calc R . .
H18B H 0.5460 0.4259 1.1378 0.171 Uiso 1 1 calc R . .
H18C H 0.5606 0.3665 1.0482 0.171 Uiso 1 1 calc R . .
C38 C 0.9626(3) 0.3691(4) 0.9066(4) 0.1284(16) Uani 1 1 d U . .
H38A H 0.9825 0.3700 0.8494 0.193 Uiso 1 1 calc R . .
H38B H 1.0226 0.3842 0.9534 0.193 Uiso 1 1 calc R . .
H38C H 0.9446 0.4231 0.9247 0.193 Uiso 1 1 calc R . .
C20 C 1.1352(4) 1.0515(3) 1.1780(3) 0.146(2) Uani 1 1 d . . .
H20A H 1.0884 1.0754 1.1974 0.219 Uiso 1 1 calc R . .
H20B H 1.1982 1.1106 1.1700 0.219 Uiso 1 1 calc R . .
H20C H 1.1576 1.0266 1.2241 0.219 Uiso 1 1 calc R . .
C40 C 0.4178(5) -0.1741(5) 0.9413(4) 0.154(2) Uani 1 1 d U . .
H40A H 0.4725 -0.1571 0.9943 0.230 Uiso 1 1 calc R . .
H40B H 0.3512 -0.2391 0.9365 0.230 Uiso 1 1 calc R . .
H40C H 0.4057 -0.1154 0.9478 0.230 Uiso 1 1 calc R . .
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_
_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
C22 O3 C27 119.42(17) . . ?
C42 O7 C47 120.11(18) . . ?
C24 O4 C29 118.4(2) . . ?
C32 O5 C37 119.8(2) . . ?
C12 O1 C17 121.1(2) . . ?
C44 O8 C49 119.0(2) . . ?
C26 C21 C22 115.29(19) . . ?
C26 C21 C3 122.43(18) . . ?
C22 C21 C3 122.28(19) . . ?
C3 C10 C7 110.89(16) . . ?
C3 C10 H10A 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C2 C3 C10 110.10(17) . . ?
C2 C3 C21 109.31(16) . . ?
C10 C3 C21 110.42(16) . . ?
C2 C3 C4 107.94(17) . . ?
C10 C3 C4 107.39(16) . . ?
C21 C3 C4 111.63(17) . . ?
C46 C41 C42 115.54(19) . . ?
C46 C41 C7 122.60(19) . . ?
C42 C41 C7 121.81(19) . . ?
O3 C22 C23 121.45(19) . . ?
O3 C22 C21 117.32(18) . . ?
C23 C22 C21 121.2(2) . . ?
C6 C7 C8 107.59(17) . . ?
C6 C7 C10 109.97(18) . . ?
C8 C7 C10 107.43(16) . . ?
C6 C7 C41 109.70(16) . . ?
C8 C7 C41 111.26(17) . . ?
C10 C7 C41 110.81(16) . . ?
C51 O10 C53 118.9(3) . . ?
C11 C5 C9 110.88(18) . . ?
C11 C5 C6 109.47(17) . . ?
C9 C5 C6 109.62(18) . . ?
C11 C5 C4 111.67(19) . . ?
C9 C5 C4 107.86(17) . . ?
C6 C5 C4 107.25(17) . . ?
C31 C1 C9 111.77(18) . . ?
C31 C1 C2 109.22(17) . . ?
C9 C1 C2 109.39(18) . . ?
C31 C1 C8 110.96(18) . . ?
C9 C1 C8 107.73(17) . . ?
C2 C1 C8 107.67(16) . . ?
C3 C2 C1 111.00(16) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C25 C24 O4 125.6(2) . . ?
C25 C24 C23 119.7(2) . . ?
O4 C24 C23 114.6(2) . . ?
C21 C26 C25 124.2(2) . . ?
C21 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C7 C6 C5 111.41(17) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C41 C46 C45 124.0(2) . . ?
C41 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
C36 C31 C32 115.0(2) . . ?
C36 C31 C1 122.3(2) . . ?
C32 C31 C1 122.6(2) . . ?
C3 C4 C5 112.70(18) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C7 C8 C1 113.08(17) . . ?
C7 C8 H8A 109.0 . . ?
C1 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C14 O2 C19 118.3(3) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
O7 C42 C43 121.4(2) . . ?
O7 C42 C41 117.32(19) . . ?
C43 C42 C41 121.2(2) . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C5 C9 C1 111.24(17) . . ?
C5 C9 H9A 109.4 . . ?
C1 C9 H9A 109.4 . . ?
C5 C9 H9B 109.4 . . ?
C1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C16 C11 C12 115.9(2) . . ?
C16 C11 C5 122.6(2) . . ?
C12 C11 C5 121.5(2) . . ?
C44 C45 C46 118.6(2) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C45 C44 O8 125.3(2) . . ?
C45 C44 C43 120.0(2) . . ?
O8 C44 C43 114.7(2) . . ?
C31 C36 C35 124.4(2) . . ?
C31 C36 H36 117.8 . . ?
C35 C36 H36 117.8 . . ?
C11 C16 C15 124.1(3) . . ?
C11 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
O5 C32 C33 121.1(2) . . ?
O5 C32 C31 117.9(2) . . ?
C33 C32 C31 120.9(3) . . ?
O1 C12 C13 121.7(2) . . ?
O1 C12 C11 117.2(2) . . ?
C13 C12 C11 121.1(3) . . ?
O3 C27 C28 107.5(2) . . ?
O3 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C34 O6 C39 120.3(3) . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
O7 C47 C48 107.4(2) . . ?
O7 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O7 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C13 C14 O2 114.8(3) . . ?
C13 C14 C15 120.6(2) . . ?
O2 C14 C15 124.5(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
O4 C29 C30 108.6(3) . . ?
O4 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O8 C49 C50 106.9(3) . . ?
O8 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O8 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C35 C34 O6 125.4(3) . . ?
C35 C34 C33 119.5(3) . . ?
O6 C34 C33 115.1(3) . . ?
C60 C55 C56 118.1(4) . . ?
C60 C55 C53 121.4(3) . . ?
C56 C55 C53 120.5(3) . . ?
O1 C17 C18 107.4(3) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C19 C20 108.5(4) . . ?
O2 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O2 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O10 C53 C55 110.1(3) . . ?
O10 C53 C54 104.9(3) . . ?
C55 C53 C54 112.6(3) . . ?
O10 C53 H53 109.7 . . ?
C55 C53 H53 109.7 . . ?
C54 C53 H53 109.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C51 O10 122.1(4) . . ?
O9 C51 C52 124.1(5) . . ?
O10 C51 C52 113.7(4) . . ?
O5 C37 C38 111.0(3) . . ?
O5 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O5 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C57 C58 C59 119.6(4) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C40 C39 O6 109.3(4) . . ?
C40 C39 H39A 109.8 . . ?
O6 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
O6 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C55 C60 C59 120.8(4) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C59 C60 119.7(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C57 C56 121.3(4) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O3 C22 1.370(3) . ?
O3 C27 1.416(3) . ?
O7 C42 1.364(3) . ?
O7 C47 1.406(3) . ?
O4 C24 1.370(3) . ?
O4 C29 1.418(3) . ?
O5 C32 1.372(3) . ?
O5 C37 1.416(4) . ?
O1 C12 1.363(3) . ?
O1 C17 1.424(3) . ?
O8 C44 1.370(3) . ?
O8 C49 1.403(3) . ?
C21 C26 1.379(3) . ?
C21 C22 1.415(3) . ?
C21 C3 1.540(3) . ?
C10 C3 1.539(3) . ?
C10 C7 1.539(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 C2 1.536(3) . ?
C3 C4 1.542(3) . ?
C41 C46 1.384(3) . ?
C41 C42 1.409(3) . ?
C41 C7 1.541(3) . ?
C22 C23 1.379(3) . ?
C7 C6 1.532(3) . ?
C7 C8 1.537(3) . ?
O10 C51 1.312(5) . ?
O10 C53 1.481(4) . ?
C5 C11 1.531(3) . ?
C5 C9 1.536(3) . ?
C5 C6 1.537(3) . ?
C5 C4 1.546(3) . ?
C1 C31 1.532(3) . ?
C1 C9 1.537(3) . ?
C1 C2 1.538(3) . ?
C1 C8 1.544(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C24 C25 1.365(3) . ?
C24 C23 1.385(3) . ?
C26 C25 1.395(3) . ?
C26 H26 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C46 C45 1.390(3) . ?
C46 H46 0.9300 . ?
C31 C36 1.384(3) . ?
C31 C32 1.407(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O2 C14 1.374(3) . ?
O2 C19 1.385(5) . ?
C23 H23 0.9300 . ?
C42 C43 1.383(3) . ?
C25 H25 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C16 1.376(4) . ?
C11 C12 1.417(3) . ?
C45 C44 1.369(4) . ?
C45 H45 0.9300 . ?
C44 C43 1.381(4) . ?
C36 C35 1.390(4) . ?
C36 H36 0.9300 . ?
C16 C15 1.404(4) . ?
C16 H16 0.9300 . ?
C43 H43 0.9300 . ?
C32 C33 1.385(4) . ?
C12 C13 1.380(4) . ?
C27 C28 1.492(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O6 C34 1.371(4) . ?
O6 C39 1.419(5) . ?
C35 C34 1.365(4) . ?
C35 H35 0.9300 . ?
C15 C14 1.383(4) . ?
C15 H15 0.9300 . ?
C47 C48 1.484(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C14 C13 1.372(4) . ?
C13 H13 0.9300 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9300 . ?
C29 C30 1.486(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C49 C50 1.509(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C55 C60 1.342(5) . ?
C55 C56 1.370(5) . ?
C55 C53 1.509(5) . ?
C17 C18 1.482(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C19 C20 1.526(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C53 C54 1.508(5) . ?
C53 H53 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 O9 1.186(5) . ?
C51 C52 1.460(6) . ?
C37 C38 1.434(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C56 C57 1.358(6) . ?
C56 H56 0.9300 . ?
C58 C57 1.321(6) . ?
C58 C59 1.355(6) . ?
C58 H58 0.9300 . ?
C39 C40 1.396(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C60 C59 1.382(6) . ?
C60 H60 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C59 H59 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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 C10 C3 C2 59.1(2) . . . . ?
C7 C10 C3 C21 179.86(17) . . . . ?
C7 C10 C3 C4 -58.2(2) . . . . ?
C26 C21 C3 C2 -120.3(2) . . . . ?
C22 C21 C3 C2 59.0(2) . . . . ?
C26 C21 C3 C10 118.5(2) . . . . ?
C22 C21 C3 C10 -62.2(2) . . . . ?
C26 C21 C3 C4 -0.9(3) . . . . ?
C22 C21 C3 C4 178.37(18) . . . . ?
C27 O3 C22 C23 -4.6(3) . . . . ?
C27 O3 C22 C21 175.0(2) . . . . ?
C26 C21 C22 O3 -178.06(18) . . . . ?
C3 C21 C22 O3 2.6(3) . . . . ?
C26 C21 C22 C23 1.5(3) . . . . ?
C3 C21 C22 C23 -177.85(19) . . . . ?
C3 C10 C7 C6 58.8(2) . . . . ?
C3 C10 C7 C8 -58.1(2) . . . . ?
C3 C10 C7 C41 -179.78(17) . . . . ?
C46 C41 C7 C6 -118.8(2) . . . . ?
C42 C41 C7 C6 58.6(3) . . . . ?
C46 C41 C7 C8 0.2(3) . . . . ?
C42 C41 C7 C8 177.56(19) . . . . ?
C46 C41 C7 C10 119.6(2) . . . . ?
C42 C41 C7 C10 -63.0(3) . . . . ?
C10 C3 C2 C1 -58.7(2) . . . . ?
C21 C3 C2 C1 179.86(17) . . . . ?
C4 C3 C2 C1 58.3(2) . . . . ?
C31 C1 C2 C3 177.89(17) . . . . ?
C9 C1 C2 C3 -59.5(2) . . . . ?
C8 C1 C2 C3 57.3(2) . . . . ?
C29 O4 C24 C25 -2.6(4) . . . . ?
C29 O4 C24 C23 177.6(2) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
C3 C21 C26 C25 178.8(2) . . . . ?
C8 C7 C6 C5 58.0(2) . . . . ?
C10 C7 C6 C5 -58.7(2) . . . . ?
C41 C7 C6 C5 179.15(17) . . . . ?
C11 C5 C6 C7 179.15(18) . . . . ?
C9 C5 C6 C7 -59.0(2) . . . . ?
C4 C5 C6 C7 57.8(2) . . . . ?
C42 C41 C46 C45 -1.2(3) . . . . ?
C7 C41 C46 C45 176.4(2) . . . . ?
C9 C1 C31 C36 125.0(2) . . . . ?
C2 C1 C31 C36 -113.8(2) . . . . ?
C8 C1 C31 C36 4.7(3) . . . . ?
C9 C1 C31 C32 -57.2(3) . . . . ?
C2 C1 C31 C32 63.9(3) . . . . ?
C8 C1 C31 C32 -177.5(2) . . . . ?
C2 C3 C4 C5 -58.6(2) . . . . ?
C10 C3 C4 C5 60.1(2) . . . . ?
C21 C3 C4 C5 -178.78(16) . . . . ?
C11 C5 C4 C3 -179.59(16) . . . . ?
C9 C5 C4 C3 58.3(2) . . . . ?
C6 C5 C4 C3 -59.7(2) . . . . ?
C6 C7 C8 C1 -58.9(2) . . . . ?
C10 C7 C8 C1 59.5(2) . . . . ?
C41 C7 C8 C1 -179.05(16) . . . . ?
C31 C1 C8 C7 -178.68(17) . . . . ?
C9 C1 C8 C7 58.7(2) . . . . ?
C2 C1 C8 C7 -59.2(2) . . . . ?
O3 C22 C23 C24 178.1(2) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C25 C24 C23 C22 0.3(4) . . . . ?
O4 C24 C23 C22 -179.9(2) . . . . ?
C47 O7 C42 C43 4.5(3) . . . . ?
C47 O7 C42 C41 -175.2(2) . . . . ?
C46 C41 C42 O7 -178.58(19) . . . . ?
C7 C41 C42 O7 3.9(3) . . . . ?
C46 C41 C42 C43 1.8(3) . . . . ?
C7 C41 C42 C43 -175.8(2) . . . . ?
O4 C24 C25 C26 -179.1(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C21 C26 C25 C24 -0.5(3) . . . . ?
C11 C5 C9 C1 179.62(17) . . . . ?
C6 C5 C9 C1 58.6(2) . . . . ?
C4 C5 C9 C1 -57.8(2) . . . . ?
C31 C1 C9 C5 -179.54(17) . . . . ?
C2 C1 C9 C5 59.4(2) . . . . ?
C8 C1 C9 C5 -57.4(2) . . . . ?
C9 C5 C11 C16 123.2(2) . . . . ?
C6 C5 C11 C16 -115.8(2) . . . . ?
C4 C5 C11 C16 2.9(3) . . . . ?
C9 C5 C11 C12 -57.5(3) . . . . ?
C6 C5 C11 C12 63.6(3) . . . . ?
C4 C5 C11 C12 -177.80(19) . . . . ?
C41 C46 C45 C44 -0.1(4) . . . . ?
C46 C45 C44 O8 -178.9(2) . . . . ?
C46 C45 C44 C43 0.7(4) . . . . ?
C49 O8 C44 C45 -8.0(4) . . . . ?
C49 O8 C44 C43 172.4(3) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
C1 C31 C36 C35 176.7(2) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C5 C11 C16 C15 179.4(2) . . . . ?
C45 C44 C43 C42 -0.1(4) . . . . ?
O8 C44 C43 C42 179.5(2) . . . . ?
O7 C42 C43 C44 179.2(2) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C37 O5 C32 C33 -30.5(4) . . . . ?
C37 O5 C32 C31 151.8(3) . . . . ?
C36 C31 C32 O5 179.6(2) . . . . ?
C1 C31 C32 O5 1.7(3) . . . . ?
C36 C31 C32 C33 1.9(4) . . . . ?
C1 C31 C32 C33 -176.1(2) . . . . ?
C17 O1 C12 C13 -17.4(4) . . . . ?
C17 O1 C12 C11 164.3(3) . . . . ?
C16 C11 C12 O1 178.1(2) . . . . ?
C5 C11 C12 O1 -1.3(3) . . . . ?
C16 C11 C12 C13 -0.3(4) . . . . ?
C5 C11 C12 C13 -179.7(2) . . . . ?
C22 O3 C27 C28 -175.1(2) . . . . ?
C31 C36 C35 C34 -0.4(4) . . . . ?
C11 C16 C15 C14 0.4(4) . . . . ?
C42 O7 C47 C48 177.1(2) . . . . ?
C19 O2 C14 C13 -177.2(3) . . . . ?
C19 O2 C14 C15 3.9(4) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C16 C15 C14 O2 178.4(3) . . . . ?
O2 C14 C13 C12 -178.9(3) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
O1 C12 C13 C14 -178.0(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
O5 C32 C33 C34 -178.7(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C24 O4 C29 C30 -176.8(3) . . . . ?
C44 O8 C49 C50 -179.0(3) . . . . ?
C36 C35 C34 O6 -177.9(3) . . . . ?
C36 C35 C34 C33 1.3(5) . . . . ?
C39 O6 C34 C35 5.3(6) . . . . ?
C39 O6 C34 C33 -174.0(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C32 C33 C34 O6 178.6(3) . . . . ?
C12 O1 C17 C18 -172.6(3) . . . . ?
C14 O2 C19 C20 -179.1(3) . . . . ?
C51 O10 C53 C55 86.9(4) . . . . ?
C51 O10 C53 C54 -151.8(4) . . . . ?
C60 C55 C53 O10 57.5(5) . . . . ?
C56 C55 C53 O10 -123.8(4) . . . . ?
C60 C55 C53 C54 -59.1(5) . . . . ?
C56 C55 C53 C54 119.6(4) . . . . ?
C53 O10 C51 O9 2.4(7) . . . . ?
C53 O10 C51 C52 179.1(3) . . . . ?
C32 O5 C37 C38 -162.2(4) . . . . ?
C60 C55 C56 C57 2.4(6) . . . . ?
C53 C55 C56 C57 -176.3(4) . . . . ?
C34 O6 C39 C40 -85.1(5) . . . . ?
C56 C55 C60 C59 -1.8(6) . . . . ?
C53 C55 C60 C59 176.9(4) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C55 C60 C59 C58 0.2(7) . . . . ?
C59 C58 C57 C56 -0.4(7) . . . . ?
C55 C56 C57 C58 -1.3(7) . . . . ?
