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#$Date: 2025-08-20 12:41:31 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/43/4034306.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_4034306
loop_
_publ_author_name
'Tominaga, Masahide'
'Kunitomi, Nobuto'
'Ohara, Kazuaki'
'Kawahata, Masatoshi'
'Itoh, Tsutomu'
'Katagiri, Kosuke'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Hollow and Solid Spheres Assembled from Functionalized Macrocycles
 Containing Adamantane.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5109
_journal_page_last               5117
_journal_paper_doi               10.1021/acs.joc.9b00069
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C92 H92 O28'
_chemical_formula_weight         1645.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.1780(19)
_cell_angle_beta                 90.073(3)
_cell_angle_gamma                95.912(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6042(3)
_cell_length_b                   12.9313(4)
_cell_length_c                   16.1150(6)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.7634
_cell_measurement_theta_min      2.9433
_cell_volume                     2047.82(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16888
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        59.009
_diffrn_reflns_theta_max         59.009
_diffrn_reflns_theta_min         3.688
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0823
_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)+(0.1915P)²+2.4254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.3006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3707
_reflns_number_total             5611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b00069_si_004.cif
_cod_data_source_block           3a
_cod_database_code               4034306
_shelx_shelxl_version_number     2018/3
_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   0.908
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0713(5) 0.1683(4) 0.1849(3) 0.0341(13) Uani 1 1 d . . . .
C2 C 1.0285(5) 0.1834(5) 0.2806(3) 0.0328(12) Uani 1 1 d . . . .
H2A H 1.009166 0.261180 0.311133 0.039 Uiso 1 1 calc R U . .
H2B H 0.949837 0.133224 0.276577 0.039 Uiso 1 1 calc R U . .
C3 C 1.1309(5) 0.1578(5) 0.3359(3) 0.0330(12) Uani 1 1 d . . . .
C4 C 1.1612(5) 0.0364(5) 0.2868(4) 0.0391(14) Uani 1 1 d . . . .
H4A H 1.227611 0.018894 0.321367 0.047 Uiso 1 1 calc R U . .
H4B H 1.084157 -0.015999 0.281892 0.047 Uiso 1 1 calc R U . .
C5 C 1.2077(5) 0.0220(5) 0.1927(4) 0.0449(15) Uani 1 1 d . . . .
H5 H 1.228028 -0.056234 0.161770 0.054 Uiso 1 1 calc R U . .
C6 C 1.1036(5) 0.0466(5) 0.1393(3) 0.0392(14) Uani 1 1 d . . . .
H6A H 1.026573 -0.005850 0.134211 0.047 Uiso 1 1 calc R U . .
H6B H 1.132070 0.035335 0.078462 0.047 Uiso 1 1 calc R U . .
C7 C 1.2510(5) 0.2378(5) 0.3409(4) 0.0421(14) Uani 1 1 d . . . .
H7A H 1.232614 0.315810 0.371468 0.051 Uiso 1 1 calc R U . .
H7B H 1.318880 0.223193 0.376188 0.051 Uiso 1 1 calc R U . .
C8 C 1.2965(5) 0.2225(6) 0.2480(4) 0.0480(16) Uani 1 1 d . . . .
H8 H 1.374384 0.275303 0.252811 0.058 Uiso 1 1 calc R U . .
C9 C 1.1914(5) 0.2472(5) 0.1937(4) 0.0439(15) Uani 1 1 d . . . .
H9A H 1.172588 0.325189 0.223529 0.053 Uiso 1 1 calc R U . .
H9B H 1.221470 0.238709 0.133661 0.053 Uiso 1 1 calc R U . .
C10 C 1.3269(6) 0.1035(6) 0.2012(4) 0.0590(19) Uani 1 1 d . . . .
H10A H 1.394621 0.087411 0.235647 0.071 Uiso 1 1 calc R U . .
H10B H 1.357978 0.094179 0.141291 0.071 Uiso 1 1 calc R U . .
C11 C 0.9589(5) 0.1897(5) 0.1356(3) 0.0345(13) Uani 1 1 d . . . .
C12 C 0.9583(6) 0.2904(5) 0.1215(4) 0.0426(14) Uani 1 1 d . . . .
H12 H 1.030988 0.344063 0.137804 0.051 Uiso 1 1 calc R U . .
C13 C 0.8503(6) 0.3112(5) 0.0832(4) 0.0412(14) Uani 1 1 d . . . .
C14 C 0.7453(5) 0.2311(5) 0.0565(3) 0.0347(13) Uani 1 1 d . . . .
C15 C 0.7455(5) 0.1344(4) 0.0741(3) 0.0335(12) Uani 1 1 d . . . .
C16 C 0.8511(5) 0.1138(4) 0.1118(3) 0.0350(13) Uani 1 1 d . . . .
H16 H 0.850351 0.045777 0.121820 0.042 Uiso 1 1 calc R U . .
C17 C 0.9264(6) 0.5027(5) 0.1116(4) 0.0504(16) Uani 1 1 d . . . .
H17A H 1.004809 0.497265 0.077704 0.060 Uiso 1 1 calc R U A 1
H17B H 0.948594 0.507988 0.172807 0.060 Uiso 1 1 calc R U A 1
C18 C 0.8633(7) 0.6033(6) 0.1137(4) 0.0524(16) Uani 1 1 d . . . .
C19 C 0.8900(9) 0.7715(6) 0.0905(6) 0.085(3) Uani 1 1 d . . . .
H19A H 0.955482 0.818461 0.073425 0.127 Uiso 1 1 calc R U B 1
H19B H 0.867441 0.810747 0.152024 0.127 Uiso 1 1 calc R U B 1
H19C H 0.814639 0.755438 0.050734 0.127 Uiso 1 1 calc R U B 1
C20 C 0.5603(5) 0.3224(4) 0.0613(3) 0.0320(12) Uani 1 1 d . . . .
C21 C 0.4771(5) 0.3578(4) 0.0137(4) 0.0368(13) Uani 1 1 d . . . .
H21 H 0.477172 0.330495 -0.049548 0.044 Uiso 1 1 calc R U . .
C22 C 0.3941(5) 0.4326(5) 0.0579(3) 0.0371(13) Uani 1 1 d . . . .
H22 H 0.336115 0.455261 0.024638 0.044 Uiso 1 1 calc R U . .
C23 C 0.3937(5) 0.4755(5) 0.1504(3) 0.0340(13) Uani 1 1 d . . . .
C24 C 0.4775(5) 0.4387(5) 0.1968(3) 0.0370(13) Uani 1 1 d . . . .
H24 H 0.477954 0.465976 0.260017 0.044 Uiso 1 1 calc R U . .
C25 C 0.5611(5) 0.3626(5) 0.1527(3) 0.0378(13) Uani 1 1 d . . . .
H25 H 0.618314 0.338646 0.185607 0.045 Uiso 1 1 calc R U . .
C26 C 0.6247(6) -0.0379(5) 0.0646(4) 0.0462(15) Uani 1 1 d . . . .
H26A H 0.699395 -0.076305 0.038733 0.055 Uiso 1 1 calc R U C 1
H26B H 0.548321 -0.084863 0.030836 0.055 Uiso 1 1 calc R U C 1
C27 C 0.6176(6) -0.0309(6) 0.1587(5) 0.0538(17) Uani 1 1 d . . . .
C28 C 0.5726(11) -0.1450(8) 0.2446(5) 0.103(3) Uani 1 1 d . . . .
H28A H 0.525311 -0.216813 0.238133 0.154 Uiso 1 1 calc R U D 1
H28B H 0.529523 -0.084268 0.285469 0.154 Uiso 1 1 calc R U D 1
H28C H 0.658732 -0.141380 0.268350 0.154 Uiso 1 1 calc R U D 1
C29 C 1.0811(5) 0.1714(5) 0.4282(4) 0.0343(13) Uani 1 1 d . . . .
C30 C 0.9685(5) 0.1072(5) 0.4344(3) 0.0327(12) Uani 1 1 d . . . .
H30 H 0.925334 0.054885 0.382014 0.039 Uiso 1 1 calc R U . .
C31 C 0.9209(5) 0.1205(5) 0.5170(4) 0.0364(14) Uani 1 1 d . . . .
C32 C 0.9822(5) 0.1952(5) 0.5938(3) 0.0388(14) Uani 1 1 d . . . .
C33 C 1.0924(5) 0.2603(5) 0.5876(4) 0.0384(14) Uani 1 1 d . . . .
C34 C 1.1410(5) 0.2485(5) 0.5050(4) 0.0368(13) Uani 1 1 d . . . .
H34 H 1.215747 0.293703 0.501398 0.044 Uiso 1 1 calc R U . .
C35 C 0.7455(5) -0.0168(5) 0.4569(4) 0.0419(14) Uani 1 1 d . . . .
H35A H 0.802081 -0.073310 0.424806 0.050 Uiso 1 1 calc R U E 1
H35B H 0.716730 0.018079 0.415715 0.050 Uiso 1 1 calc R U E 1
C36 C 0.6333(5) -0.0706(5) 0.4892(4) 0.0426(14) Uani 1 1 d . . . .
C37 C 0.4707(7) -0.2220(7) 0.4352(6) 0.075(2) Uani 1 1 d . . . .
H37A H 0.451736 -0.292818 0.384946 0.113 Uiso 1 1 calc R U F 1
H37B H 0.401857 -0.175425 0.439653 0.113 Uiso 1 1 calc R U F 1
H37C H 0.478674 -0.236747 0.490400 0.113 Uiso 1 1 calc R U F 1
C38 C 0.8580(5) 0.2845(5) 0.7147(3) 0.0350(13) Uani 1 1 d . . . .
C39 C 0.8066(5) 0.2841(5) 0.7936(4) 0.0383(13) Uani 1 1 d . . . .
H39 H 0.826930 0.230455 0.817654 0.046 Uiso 1 1 calc R U . .
C40 C 0.7260(5) 0.3616(5) 0.8373(4) 0.0413(14) Uani 1 1 d . . . .
H40 H 0.691332 0.361029 0.891431 0.050 Uiso 1 1 calc R U . .
C41 C 0.6944(5) 0.4414(5) 0.8027(3) 0.0365(13) Uani 1 1 d . . . .
C42 C 0.7469(5) 0.4377(5) 0.7222(3) 0.0388(13) Uani 1 1 d . . . .
H42 H 0.725365 0.489597 0.696665 0.047 Uiso 1 1 calc R U . .
C43 C 0.8292(5) 0.3609(5) 0.6785(3) 0.0368(13) Uani 1 1 d . . . .
H43 H 0.864958 0.360963 0.624552 0.044 Uiso 1 1 calc R U . .
C44 C 1.2511(6) 0.4070(5) 0.6688(4) 0.0481(15) Uani 1 1 d . . . .
H44A H 1.310919 0.368364 0.623919 0.058 Uiso 1 1 calc R U G 1
H44B H 1.295646 0.435443 0.728016 0.058 Uiso 1 1 calc R U G 1
C45 C 1.2091(8) 0.5025(6) 0.6480(5) 0.0645(19) Uani 1 1 d . . . .
C46 C 1.2862(11) 0.6776(8) 0.6372(7) 0.107(3) Uani 1 1 d . . H 1
H46A H 1.366551 0.719404 0.632211 0.160 Uiso 1 1 calc R U H 1
H46B H 1.245872 0.720058 0.691856 0.160 Uiso 1 1 calc R U H 1
H46C H 1.229843 0.665742 0.585575 0.160 Uiso 1 1 calc R U H 1
O1 O 0.8362(4) 0.4084(3) 0.0691(3) 0.0537(11) Uani 1 1 d . . I 1
O2 O 0.7571(5) 0.6201(4) 0.1393(3) 0.0603(12) Uani 1 1 d . . J 1
O3 O 0.9377(5) 0.6685(4) 0.0835(3) 0.0669(13) Uani 1 1 d . . K 1
O4 O 0.6413(3) 0.2478(3) 0.0118(2) 0.0366(9) Uani 1 1 d . . L 1
O5 O 0.6337(4) 0.0653(3) 0.0519(3) 0.0515(11) Uani 1 1 d . . M 1
O6 O 0.6420(4) 0.0489(5) 0.2243(3) 0.0734(15) Uani 1 1 d . . N 1
O7 O 0.5791(7) -0.1336(4) 0.1575(3) 0.0882(18) Uani 1 1 d . . O 1
O8 O 0.8096(3) 0.0638(3) 0.5313(2) 0.0392(10) Uani 1 1 d . . P 1
O9 O 0.5887(4) -0.0389(4) 0.5596(3) 0.0545(12) Uani 1 1 d . . Q 1
O10 O 0.5888(4) -0.1644(4) 0.4213(3) 0.0550(12) Uani 1 1 d . . R 1
O11 O 0.9383(3) 0.2029(3) 0.6763(2) 0.0375(9) Uani 1 1 d . . S 1
O12 O 1.1453(4) 0.3312(4) 0.6682(2) 0.0513(11) Uani 1 1 d . . T 1
O13 O 1.1020(6) 0.5234(5) 0.6416(5) 0.100(2) Uani 1 1 d . . U 1
O14 O 1.3113(5) 0.5675(4) 0.6401(4) 0.0771(15) Uani 1 1 d . . H 1
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_3
C9 C1 C11 114.8(4) .
C9 C1 C6 108.5(4) .
C11 C1 C6 110.7(4) .
C9 C1 C2 107.7(4) .
C11 C1 C2 106.7(4) .
C6 C1 C2 108.1(4) .
C3 C2 C1 112.0(4) .
C29 C3 C7 112.4(4) .
C29 C3 C2 109.2(4) .
C7 C3 C2 107.6(4) .
C29 C3 C4 110.1(4) .
C7 C3 C4 108.7(4) .
C2 C3 C4 108.7(4) .
C5 C4 C3 110.1(4) .
C6 C5 C10 109.7(5) .
C6 C5 C4 109.3(4) .
C10 C5 C4 109.2(5) .
C5 C6 C1 110.8(5) .
C8 C7 C3 110.7(5) .
C10 C8 C7 109.9(5) .
C10 C8 C9 109.4(5) .
C7 C8 C9 109.4(4) .
C1 C9 C8 110.8(5) .
C8 C10 C5 109.8(4) .
C16 C11 C12 118.7(5) .
C16 C11 C1 120.1(5) .
C12 C11 C1 121.0(5) .
C13 C12 C11 119.6(5) .
O1 C13 C14 114.6(5) .
O1 C13 C12 125.1(5) .
C14 C13 C12 120.3(5) .
C15 C14 C13 119.3(5) .
C15 C14 O4 120.2(5) .
C13 C14 O4 120.5(5) .
C16 C15 O5 124.9(5) .
C16 C15 C14 120.4(5) .
O5 C15 C14 114.7(4) .
C15 C16 C11 121.6(5) .
O1 C17 C18 105.9(5) .
O2 C18 O3 124.9(6) .
O2 C18 C17 123.8(6) .
O3 C18 C17 111.3(6) .
C25 C20 C21 120.0(5) .
C25 C20 O4 123.6(4) .
C21 C20 O4 116.4(4) .
C22 C21 C20 120.0(5) .
C21 C22 C23 121.2(5) .
C24 C23 C22 117.8(5) .
C24 C23 C41 121.6(5) 2_666
C22 C23 C41 120.6(5) 2_666
C23 C24 C25 121.3(5) .
C20 C25 C24 119.6(5) .
O5 C26 C27 115.6(5) .
O6 C27 O7 124.6(7) .
O6 C27 C26 127.8(7) .
O7 C27 C26 107.6(6) .
C34 C29 C30 119.2(5) .
C34 C29 C3 121.6(5) .
C30 C29 C3 119.1(5) .
C31 C30 C29 119.8(5) .
C32 C31 C30 121.2(5) .
C32 C31 O8 113.9(5) .
C30 C31 O8 125.0(5) .
C31 C32 O11 120.7(5) .
C31 C32 C33 119.1(5) .
O11 C32 C33 120.2(5) .
O12 C33 C34 125.6(5) .
O12 C33 C32 113.9(5) .
C34 C33 C32 120.5(5) .
C29 C34 C33 120.3(5) .
O8 C35 C36 107.4(5) .
O9 C36 O10 124.5(6) .
O9 C36 C35 128.2(6) .
O10 C36 C35 107.4(5) .
C43 C38 C39 121.0(5) .
C43 C38 O11 123.8(5) .
C39 C38 O11 115.3(5) .
C40 C39 C38 120.0(5) .
C39 C40 C41 120.9(5) .
C42 C41 C40 117.3(5) .
C42 C41 C23 121.9(5) 2_666
C40 C41 C23 120.8(5) 2_666
C43 C42 C41 122.1(5) .
C38 C43 C42 118.8(5) .
O12 C44 C45 110.1(5) .
O13 C45 O14 123.0(7) .
O13 C45 C44 127.7(7) .
O14 C45 C44 109.2(7) .
C13 O1 C17 117.9(4) .
C18 O3 C19 115.2(6) .
C20 O4 C14 117.8(4) .
C15 O5 C26 119.4(4) .
C27 O7 C28 115.8(6) .
C31 O8 C35 117.1(4) .
C36 O10 C37 116.1(5) .
C32 O11 C38 116.4(4) .
C33 O12 C44 118.2(4) .
C45 O14 C46 115.5(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.520(8) .
C1 C11 1.533(7) .
C1 C6 1.552(8) .
C1 C2 1.557(7) .
C2 C3 1.539(7) .
C3 C29 1.535(7) .
C3 C7 1.538(8) .
C3 C4 1.549(8) .
C4 C5 1.548(7) .
C5 C6 1.526(7) .
C5 C10 1.532(9) .
C7 C8 1.524(8) .
C8 C10 1.518(10) .
C8 C9 1.543(8) .
C11 C16 1.383(8) .
C11 C12 1.401(7) .
C12 C13 1.395(8) .
C13 O1 1.378(6) .
C13 C14 1.392(8) .
C14 C15 1.380(7) .
C14 O4 1.393(6) .
C15 C16 1.367(7) .
C15 O5 1.372(7) .
C17 O1 1.423(7) .
C17 C18 1.512(9) .
C18 O2 1.213(8) .
C18 O3 1.316(8) .
C19 O3 1.440(8) .
C20 C25 1.374(7) .
C20 C21 1.383(7) .
C20 O4 1.385(6) .
C21 C22 1.378(7) .
C22 C23 1.390(7) .
C23 C24 1.385(7) .
C23 C41 1.490(7) 2_666
C24 C25 1.391(7) .
C26 O5 1.415(7) .
C26 C27 1.489(9) .
C27 O6 1.185(8) .
C27 O7 1.342(8) .
C28 O7 1.463(9) .
C29 C34 1.380(8) .
C29 C30 1.408(8) .
C30 C31 1.381(7) .
C31 C32 1.376(8) .
C31 O8 1.389(7) .
C32 O11 1.382(6) .
C32 C33 1.394(8) .
C33 O12 1.370(7) .
C33 C34 1.390(7) .
C35 O8 1.391(7) .
C35 C36 1.505(8) .
C36 O9 1.177(7) .
C36 O10 1.346(7) .
C37 O10 1.451(8) .
C38 C43 1.374(7) .
C38 C39 1.386(7) .
C38 O11 1.392(6) .
C39 C40 1.377(8) .
C40 C41 1.405(7) .
C41 C42 1.399(7) .
C42 C43 1.385(7) .
C44 O12 1.409(7) .
C44 C45 1.499(10) .
C45 O13 1.207(9) .
C45 O14 1.336(9) .
C46 O14 1.493(10) .
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_4
C9 C1 C2 C3 -59.3(6) . .
C11 C1 C2 C3 176.9(4) . .
C6 C1 C2 C3 57.7(6) . .
C1 C2 C3 C29 -178.5(4) . .
C1 C2 C3 C7 59.2(6) . .
C1 C2 C3 C4 -58.3(6) . .
C29 C3 C4 C5 178.4(4) . .
C7 C3 C4 C5 -58.1(6) . .
C2 C3 C4 C5 58.8(6) . .
C3 C4 C5 C6 -60.6(6) . .
C3 C4 C5 C10 59.3(6) . .
C10 C5 C6 C1 -58.8(6) . .
C4 C5 C6 C1 60.8(6) . .
C9 C1 C6 C5 58.0(6) . .
C11 C1 C6 C5 -175.1(4) . .
C2 C1 C6 C5 -58.5(6) . .
C29 C3 C7 C8 -179.4(4) . .
C2 C3 C7 C8 -59.1(6) . .
C4 C3 C7 C8 58.4(6) . .
C3 C7 C8 C10 -60.0(6) . .
C3 C7 C8 C9 60.1(6) . .
C11 C1 C9 C8 177.2(4) . .
C6 C1 C9 C8 -58.3(6) . .
C2 C1 C9 C8 58.5(6) . .
C10 C8 C9 C1 60.2(6) . .
C7 C8 C9 C1 -60.2(7) . .
C7 C8 C10 C5 60.5(6) . .
C9 C8 C10 C5 -59.7(6) . .
C6 C5 C10 C8 59.6(6) . .
C4 C5 C10 C8 -60.1(6) . .
C9 C1 C11 C16 170.3(5) . .
C6 C1 C11 C16 47.0(6) . .
C2 C1 C11 C16 -70.4(6) . .
C9 C1 C11 C12 -15.7(7) . .
C6 C1 C11 C12 -139.1(5) . .
C2 C1 C11 C12 103.5(5) . .
C16 C11 C12 C13 -0.6(8) . .
C1 C11 C12 C13 -174.6(5) . .
C11 C12 C13 O1 177.3(5) . .
C11 C12 C13 C14 -2.2(8) . .
O1 C13 C14 C15 -174.8(5) . .
C12 C13 C14 C15 4.7(8) . .
O1 C13 C14 O4 5.6(7) . .
C12 C13 C14 O4 -174.8(5) . .
C13 C14 C15 C16 -4.6(8) . .
O4 C14 C15 C16 175.0(5) . .
C13 C14 C15 O5 174.8(5) . .
O4 C14 C15 O5 -5.7(7) . .
O5 C15 C16 C11 -177.4(5) . .
C14 C15 C16 C11 1.9(8) . .
C12 C11 C16 C15 0.7(8) . .
C1 C11 C16 C15 174.8(5) . .
O1 C17 C18 O2 49.0(8) . .
O1 C17 C18 O3 -130.4(5) . .
C25 C20 C21 C22 -0.6(8) . .
O4 C20 C21 C22 -179.5(5) . .
C20 C21 C22 C23 1.3(8) . .
C21 C22 C23 C24 -1.5(8) . .
C21 C22 C23 C41 178.4(5) . 2_666
C22 C23 C24 C25 1.0(8) . .
C41 C23 C24 C25 -178.9(5) 2_666 .
C21 C20 C25 C24 0.2(8) . .
O4 C20 C25 C24 179.0(5) . .
C23 C24 C25 C20 -0.4(9) . .
O5 C26 C27 O6 -15.4(9) . .
O5 C26 C27 O7 165.3(5) . .
C7 C3 C29 C34 0.3(7) . .
C2 C3 C29 C34 -119.1(5) . .
C4 C3 C29 C34 121.6(5) . .
C7 C3 C29 C30 177.4(4) . .
C2 C3 C29 C30 58.0(6) . .
C4 C3 C29 C30 -61.3(6) . .
C34 C29 C30 C31 -1.3(7) . .
C3 C29 C30 C31 -178.4(4) . .
C29 C30 C31 C32 -0.5(7) . .
C29 C30 C31 O8 178.5(4) . .
C30 C31 C32 O11 -175.9(4) . .
O8 C31 C32 O11 5.0(7) . .
C30 C31 C32 C33 1.7(8) . .
O8 C31 C32 C33 -177.4(4) . .
C31 C32 C33 O12 -179.8(5) . .
O11 C32 C33 O12 -2.3(7) . .
C31 C32 C33 C34 -1.2(8) . .
O11 C32 C33 C34 176.4(4) . .
C30 C29 C34 C33 1.7(7) . .
C3 C29 C34 C33 178.8(5) . .
O12 C33 C34 C29 178.0(5) . .
C32 C33 C34 C29 -0.5(8) . .
O8 C35 C36 O9 14.8(8) . .
O8 C35 C36 O10 -166.0(4) . .
C43 C38 C39 C40 -0.5(8) . .
O11 C38 C39 C40 179.9(5) . .
C38 C39 C40 C41 0.2(9) . .
C39 C40 C41 C42 0.8(9) . .
C39 C40 C41 C23 179.4(5) . 2_666
C40 C41 C42 C43 -1.5(9) . .
C23 C41 C42 C43 179.8(5) 2_666 .
C39 C38 C43 C42 -0.3(8) . .
O11 C38 C43 C42 179.3(5) . .
C41 C42 C43 C38 1.3(9) . .
O12 C44 C45 O13 8.4(11) . .
O12 C44 C45 O14 -173.9(5) . .
C14 C13 O1 C17 166.5(5) . .
C12 C13 O1 C17 -13.0(8) . .
C18 C17 O1 C13 -159.4(5) . .
O2 C18 O3 C19 6.0(10) . .
C17 C18 O3 C19 -174.6(6) . .
C25 C20 O4 C14 -13.9(7) . .
C21 C20 O4 C14 164.9(5) . .
C15 C14 O4 C20 105.2(5) . .
C13 C14 O4 C20 -75.3(6) . .
C16 C15 O5 C26 -2.6(8) . .
C14 C15 O5 C26 178.0(5) . .
C27 C26 O5 C15 73.3(7) . .
O6 C27 O7 C28 -2.3(11) . .
C26 C27 O7 C28 176.9(7) . .
C32 C31 O8 C35 -177.2(4) . .
C30 C31 O8 C35 3.8(7) . .
C36 C35 O8 C31 176.9(4) . .
O9 C36 O10 C37 6.4(8) . .
C35 C36 O10 C37 -172.8(5) . .
C31 C32 O11 C38 -94.8(6) . .
C33 C32 O11 C38 87.7(6) . .
C43 C38 O11 C32 -5.0(7) . .
C39 C38 O11 C32 174.6(5) . .
C34 C33 O12 C44 6.5(8) . .
C32 C33 O12 C44 -174.9(5) . .
C45 C44 O12 C33 77.0(6) . .
O13 C45 O14 C46 9.4(11) . .
C44 C45 O14 C46 -168.5(6) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168328223
