#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:15:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243200.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_7243200
loop_
_publ_author_name
'Tominaga, Masahide'
'Fujimaru, Kousuke'
'Hyodo, Tadashi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Selective alkane co-inclusion by methylene- and adamantane-bridged
 macrocycle with biphenyl units
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5157
_journal_page_last               5163
_journal_paper_doi               10.1039/D1CE00722J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C74 H72 O4'
_chemical_formula_weight         1025.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.251(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6452(17)
_cell_length_b                   29.230(4)
_cell_length_c                   7.4103(10)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2710.6(6)
_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, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            38128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.795
_diffrn_reflns_theta_min         3.024
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0529
_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)+(0.0930P)²+0.7809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4840
_reflns_number_total             5728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00722j2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7243198--7243201.cif.'
_cod_original_cell_volume        2710.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243200
_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   0.944
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.22424(12) 0.40936(6) 1.3352(2) 0.0375(3) Uani 1 1 d . . . . .
H1A H 0.184713 0.388211 1.405733 0.045 Uiso 1 1 calc R U . . .
H1AB H 0.260545 0.390899 1.250345 0.045 Uiso 1 1 calc R U . . .
C2 C 0.30768(12) 0.43563(6) 1.4657(2) 0.0391(4) Uani 1 1 d . . . . .
H2 H 0.358287 0.413484 1.535315 0.047 Uiso 1 1 calc R U . . .
C3 C 0.36974(12) 0.46803(6) 1.3573(2) 0.0371(3) Uani 1 1 d . . . . .
H3A H 0.407011 0.450105 1.272143 0.044 Uiso 1 1 calc R U . . .
H3AB H 0.424312 0.484609 1.441909 0.044 Uiso 1 1 calc R U . . .
C4 C 0.29372(11) 0.50269(5) 1.2489(2) 0.0340(3) Uani 1 1 d . . . . .
C5 C 0.23625(13) 0.52964(6) 1.3855(2) 0.0398(4) Uani 1 1 d . . . . .
H5A H 0.289514 0.546657 1.471049 0.048 Uiso 1 1 calc R U . . .
H5AB H 0.186621 0.552094 1.318806 0.048 Uiso 1 1 calc R U . . .
C6 C 0.17373(13) 0.49698(6) 1.4929(2) 0.0416(4) Uani 1 1 d . . . . .
H6 H 0.137084 0.514971 1.580564 0.050 Uiso 1 1 calc R U . . .
C7 C 0.25082(13) 0.46301(7) 1.5983(2) 0.0437(4) Uani 1 1 d . . . . .
H7A H 0.304062 0.479667 1.685105 0.052 Uiso 1 1 calc R U . . .
H7AB H 0.210946 0.441999 1.668783 0.052 Uiso 1 1 calc R U . . .
C8 C 0.08968(12) 0.47123(6) 1.3600(2) 0.0376(3) Uani 1 1 d . . . . .
H8A H 0.039939 0.493421 1.291837 0.045 Uiso 1 1 calc R U . . .
H8AB H 0.047735 0.450779 1.429212 0.045 Uiso 1 1 calc R U . . .
C9 C 0.35256(12) 0.53588(5) 1.1390(2) 0.0354(3) Uani 1 1 d . . . . .
C10 C 0.46333(13) 0.53890(6) 1.1606(2) 0.0410(4) Uani 1 1 d . . . . .
H10 H 0.504606 0.518113 1.240341 0.049 Uiso 1 1 calc R U . . .
C11 C 0.51521(12) 0.57127(6) 1.0692(2) 0.0409(4) Uani 1 1 d . . . . .
H11 H 0.591064 0.572459 1.089127 0.049 Uiso 1 1 calc R U . . .
C12 C 0.45883(12) 0.60218(6) 0.9488(2) 0.0371(3) Uani 1 1 d . . . . .
C13 C 0.34767(12) 0.59795(6) 0.9210(2) 0.0390(3) Uani 1 1 d . . . . .
H13 H 0.306528 0.617563 0.835960 0.047 Uiso 1 1 calc R U . . .
C14 C 0.29594(12) 0.56582(6) 1.0146(2) 0.0383(3) Uani 1 1 d . . . . .
H14 H 0.220141 0.564180 0.993300 0.046 Uiso 1 1 calc R U . . .
C15 C 0.51126(12) 0.63722(5) 0.8466(2) 0.0370(3) Uani 1 1 d . . . . .
C16 C 0.60449(12) 0.66128(6) 0.9203(2) 0.0385(3) Uani 1 1 d . . . . .
C17 C 0.64693(13) 0.69446(6) 0.8175(2) 0.0410(4) Uani 1 1 d . . . . .
H17 H 0.710275 0.710200 0.866682 0.049 Uiso 1 1 calc R U . . .
C18 C 0.59679(13) 0.70476(6) 0.6419(2) 0.0415(4) Uani 1 1 d . . . . .
H18 H 0.626096 0.727823 0.573537 0.050 Uiso 1 1 calc R U . . .
C19 C 0.50510(13) 0.68200(6) 0.5655(2) 0.0398(4) Uani 1 1 d . . . . .
C20 C 0.46565(12) 0.64811(5) 0.6695(2) 0.0389(4) Uani 1 1 d . . . . .
H20 H 0.404295 0.631511 0.616959 0.047 Uiso 1 1 calc R U . . .
C21 C 0.74552(16) 0.67180(7) 1.1706(3) 0.0580(5) Uani 1 1 d . . . . .
H21A H 0.800677 0.665540 1.093498 0.087 Uiso 1 1 calc R U . . .
H21B H 0.768661 0.659921 1.293562 0.087 Uiso 1 1 calc R U . . .
H21C H 0.734041 0.704885 1.176625 0.087 Uiso 1 1 calc R U . . .
C22 C 0.44625(14) 0.69394(6) 0.3792(2) 0.0447(4) Uani 1 1 d . . . . .
H22A H 0.460951 0.670329 0.290282 0.054 Uiso 1 1 calc R U . . .
H22B H 0.472696 0.723627 0.339331 0.054 Uiso 1 1 calc R U . . .
C23 C 0.32608(13) 0.69702(5) 0.3816(2) 0.0390(4) Uani 1 1 d . . . . .
C24 C 0.28479(14) 0.72499(6) 0.5048(2) 0.0447(4) Uani 1 1 d . . . . .
H24 H 0.331904 0.744066 0.583007 0.054 Uiso 1 1 calc R U . . .
C25 C 0.17625(14) 0.72595(6) 0.5173(2) 0.0440(4) Uani 1 1 d . . . . .
H25 H 0.150206 0.745442 0.603575 0.053 Uiso 1 1 calc R U . . .
C26 C 0.10551(13) 0.69845(5) 0.4039(2) 0.0386(3) Uani 1 1 d . . . . .
C27 C 0.14462(13) 0.67061(5) 0.2738(2) 0.0351(3) Uani 1 1 d . . . . .
C28 C 0.25446(13) 0.67043(5) 0.2664(2) 0.0360(3) Uani 1 1 d . . . . .
H28 H 0.281160 0.651401 0.179285 0.043 Uiso 1 1 calc R U . . .
C29 C -0.04465(16) 0.72610(7) 0.5349(3) 0.0502(4) Uani 1 1 d . . . . .
H29A H -0.030689 0.758223 0.508773 0.075 Uiso 1 1 calc R U . . .
H29B H -0.010037 0.718458 0.658118 0.075 Uiso 1 1 calc R U . . .
H29C H -0.121871 0.721208 0.526556 0.075 Uiso 1 1 calc R U . . .
C30 C 0.07242(12) 0.64137(5) 0.1463(2) 0.0339(3) Uani 1 1 d . . . . .
C31 C 0.00892(12) 0.60842(6) 0.2113(2) 0.0375(3) Uani 1 1 d . . . . .
H31 H 0.010197 0.605063 0.339058 0.045 Uiso 1 1 calc R U . . .
C32 C -0.05632(12) 0.58032(5) 0.0935(2) 0.0378(3) Uani 1 1 d . . . . .
H32 H -0.097057 0.557374 0.142801 0.045 Uiso 1 1 calc R U . . .
C33 C -0.06417(11) 0.58461(5) -0.0947(2) 0.0332(3) Uani 1 1 d . . . . .
C34 C 0.00241(12) 0.61711(5) -0.1606(2) 0.0363(3) Uani 1 1 d . . . . .
H34 H 0.001472 0.620326 -0.288388 0.044 Uiso 1 1 calc R U . . .
C35 C 0.06980(12) 0.64471(5) -0.0419(2) 0.0367(3) Uani 1 1 d . . . . .
H35 H 0.114772 0.666196 -0.089903 0.044 Uiso 1 1 calc R U . . .
C36 C -0.14482(11) 0.55723(5) -0.22504(19) 0.0330(3) Uani 1 1 d . . . . .
C37 C -0.20927(11) 0.52436(5) -0.1208(2) 0.0326(3) Uani 1 1 d . . . . .
H37A H -0.245358 0.542117 -0.033571 0.039 Uiso 1 1 calc R U . . .
H37B H -0.159679 0.502584 -0.049821 0.039 Uiso 1 1 calc R U . . .
O1 O 0.64865(9) 0.65012(4) 1.09518(17) 0.0487(3) Uani 1 1 d . . . . .
O2 O -0.00298(9) 0.69758(4) 0.40582(16) 0.0452(3) Uani 1 1 d . . . . .
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 C36 110.66(13) . 3_566 ?
C2 C1 H1A 109.5 . . ?
C36 C1 H1A 109.5 3_566 . ?
C2 C1 H1AB 109.5 . . ?
C36 C1 H1AB 109.5 3_566 . ?
H1A C1 H1AB 108.1 . . ?
C7 C2 C3 109.77(14) . . ?
C7 C2 C1 108.92(13) . . ?
C3 C2 C1 109.75(12) . . ?
C7 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
C2 C3 C4 110.62(12) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
C9 C4 C3 112.36(12) . . ?
C9 C4 C37 110.17(12) . 3_566 ?
C3 C4 C37 108.01(12) . 3_566 ?
C9 C4 C5 109.67(13) . . ?
C3 C4 C5 108.11(12) . . ?
C37 C4 C5 108.41(12) 3_566 . ?
C6 C5 C4 110.41(13) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5AB 109.6 . . ?
C4 C5 H5AB 109.6 . . ?
H5A C5 H5AB 108.1 . . ?
C7 C6 C5 109.38(13) . . ?
C7 C6 C8 109.96(14) . . ?
C5 C6 C8 109.45(13) . . ?
C7 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C8 C6 H6 109.3 . . ?
C2 C7 C6 109.72(13) . . ?
C2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C2 C7 H7AB 109.7 . . ?
C6 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C6 C8 C36 110.12(12) . 3_566 ?
C6 C8 H8A 109.6 . . ?
C36 C8 H8A 109.6 3_566 . ?
C6 C8 H8AB 109.6 . . ?
C36 C8 H8AB 109.6 3_566 . ?
H8A C8 H8AB 108.2 . . ?
C10 C9 C14 116.74(14) . . ?
C10 C9 C4 122.64(14) . . ?
C14 C9 C4 120.59(13) . . ?
C11 C10 C9 121.91(15) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 121.52(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 116.67(14) . . ?
C11 C12 C15 123.33(14) . . ?
C13 C12 C15 119.96(14) . . ?
C14 C13 C12 121.58(14) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 121.50(14) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 117.40(14) . . ?
C20 C15 C12 118.91(14) . . ?
C16 C15 C12 123.67(14) . . ?
O1 C16 C17 123.14(14) . . ?
O1 C16 C15 116.73(14) . . ?
C17 C16 C15 120.14(15) . . ?
C16 C17 C18 120.18(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.27(15) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 117.45(15) . . ?
C18 C19 C22 122.39(15) . . ?
C20 C19 C22 120.12(14) . . ?
C19 C20 C15 123.52(14) . . ?
C19 C20 H20 118.2 . . ?
C15 C20 H20 118.2 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 C23 111.31(14) . . ?
C19 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C19 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 117.51(16) . . ?
C24 C23 C22 120.94(15) . . ?
C28 C23 C22 121.49(15) . . ?
C23 C24 C25 121.75(15) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 120.25(16) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
O2 C26 C25 124.09(15) . . ?
O2 C26 C27 116.54(14) . . ?
C25 C26 C27 119.34(16) . . ?
C28 C27 C26 118.62(14) . . ?
C28 C27 C30 119.72(14) . . ?
C26 C27 C30 121.65(14) . . ?
C23 C28 C27 122.49(15) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.72(14) . . ?
C31 C30 C27 120.89(14) . . ?
C35 C30 C27 121.33(14) . . ?
C32 C31 C30 121.19(14) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 122.01(14) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 116.77(14) . . ?
C32 C33 C36 122.17(13) . . ?
C34 C33 C36 120.99(13) . . ?
C35 C34 C33 121.09(14) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 121.09(14) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C33 C36 C37 111.34(12) . . ?
C33 C36 C8 111.71(12) . 3_566 ?
C37 C36 C8 108.08(12) . 3_566 ?
C33 C36 C1 109.07(12) . 3_566 ?
C37 C36 C1 107.99(12) . 3_566 ?
C8 C36 C1 108.55(12) 3_566 3_566 ?
C36 C37 C4 112.41(12) . 3_566 ?
C36 C37 H37A 109.1 . . ?
C4 C37 H37A 109.1 3_566 . ?
C36 C37 H37B 109.1 . . ?
C4 C37 H37B 109.1 3_566 . ?
H37A C37 H37B 107.9 . . ?
C16 O1 C21 118.40(14) . . ?
C26 O2 C29 117.51(13) . . ?
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 1.531(2) . ?
C1 C36 1.547(2) 3_566 ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C7 1.525(2) . ?
C2 C3 1.529(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.541(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C9 1.527(2) . ?
C4 C37 1.5414(19) 3_566 ?
C4 C5 1.544(2) . ?
C5 C6 1.533(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.526(2) . ?
C6 C8 1.538(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C36 1.542(2) 3_566 ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.390(2) . ?
C9 C14 1.393(2) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C12 C15 1.485(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.392(2) . ?
C15 C16 1.414(2) . ?
C16 O1 1.375(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.396(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 C22 1.512(2) . ?
C20 H20 0.9500 . ?
C21 O1 1.420(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(2) . ?
C23 C28 1.390(2) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 O2 1.374(2) . ?
C26 C27 1.404(2) . ?
C27 C28 1.398(2) . ?
C27 C30 1.487(2) . ?
C28 H28 0.9500 . ?
C29 O2 1.425(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.384(2) . ?
C30 C35 1.394(2) . ?
C31 C32 1.382(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(2) . ?
C33 C36 1.527(2) . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.538(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
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
C36 C1 C2 C7 60.48(16) 3_566 . . . ?
C36 C1 C2 C3 -59.72(17) 3_566 . . . ?
C7 C2 C3 C4 -59.66(16) . . . . ?
C1 C2 C3 C4 60.02(17) . . . . ?
C2 C3 C4 C9 179.80(13) . . . . ?
C2 C3 C4 C37 -58.48(16) . . . 3_566 ?
C2 C3 C4 C5 58.63(16) . . . . ?
C9 C4 C5 C6 178.18(12) . . . . ?
C3 C4 C5 C6 -59.00(16) . . . . ?
C37 C4 C5 C6 57.85(16) 3_566 . . . ?
C4 C5 C6 C7 60.28(17) . . . . ?
C4 C5 C6 C8 -60.25(17) . . . . ?
C3 C2 C7 C6 59.64(16) . . . . ?
C1 C2 C7 C6 -60.54(17) . . . . ?
C5 C6 C7 C2 -59.90(17) . . . . ?
C8 C6 C7 C2 60.31(17) . . . . ?
C7 C6 C8 C36 -59.22(17) . . . 3_566 ?
C5 C6 C8 C36 60.95(17) . . . 3_566 ?
C3 C4 C9 C10 -10.2(2) . . . . ?
C37 C4 C9 C10 -130.67(16) 3_566 . . . ?
C5 C4 C9 C10 110.07(17) . . . . ?
C3 C4 C9 C14 171.71(14) . . . . ?
C37 C4 C9 C14 51.22(19) 3_566 . . . ?
C5 C4 C9 C14 -68.03(18) . . . . ?
C14 C9 C10 C11 2.7(2) . . . . ?
C4 C9 C10 C11 -175.45(15) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 -1.8(2) . . . . ?
C10 C11 C12 C15 -179.43(16) . . . . ?
C11 C12 C13 C14 2.6(2) . . . . ?
C15 C12 C13 C14 -179.67(15) . . . . ?
C12 C13 C14 C9 -0.8(3) . . . . ?
C10 C9 C14 C13 -1.9(2) . . . . ?
C4 C9 C14 C13 176.33(14) . . . . ?
C11 C12 C15 C20 144.00(17) . . . . ?
C13 C12 C15 C20 -33.6(2) . . . . ?
C11 C12 C15 C16 -37.5(2) . . . . ?
C13 C12 C15 C16 144.93(17) . . . . ?
C20 C15 C16 O1 -179.94(15) . . . . ?
C12 C15 C16 O1 1.5(2) . . . . ?
C20 C15 C16 C17 0.3(2) . . . . ?
C12 C15 C16 C17 -178.21(15) . . . . ?
O1 C16 C17 C18 -178.69(16) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C22 177.10(17) . . . . ?
C18 C19 C20 C15 2.2(3) . . . . ?
C22 C19 C20 C15 -175.69(16) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
C12 C15 C20 C19 176.60(16) . . . . ?
C18 C19 C22 C23 -134.26(17) . . . . ?
C20 C19 C22 C23 43.5(2) . . . . ?
C19 C22 C23 C24 54.0(2) . . . . ?
C19 C22 C23 C28 -123.09(17) . . . . ?
C28 C23 C24 C25 1.5(2) . . . . ?
C22 C23 C24 C25 -175.63(15) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 O2 -179.35(15) . . . . ?
C24 C25 C26 C27 -1.5(2) . . . . ?
O2 C26 C27 C28 179.88(13) . . . . ?
C25 C26 C27 C28 1.9(2) . . . . ?
O2 C26 C27 C30 -0.6(2) . . . . ?
C25 C26 C27 C30 -178.59(14) . . . . ?
C24 C23 C28 C27 -1.1(2) . . . . ?
C22 C23 C28 C27 176.01(14) . . . . ?
C26 C27 C28 C23 -0.6(2) . . . . ?
C30 C27 C28 C23 179.91(14) . . . . ?
C28 C27 C30 C31 121.19(17) . . . . ?
C26 C27 C30 C31 -58.3(2) . . . . ?
C28 C27 C30 C35 -55.9(2) . . . . ?
C26 C27 C30 C35 124.61(17) . . . . ?
C35 C30 C31 C32 -1.1(2) . . . . ?
C27 C30 C31 C32 -178.31(14) . . . . ?
C30 C31 C32 C33 -2.1(2) . . . . ?
C31 C32 C33 C34 3.8(2) . . . . ?
C31 C32 C33 C36 -173.27(14) . . . . ?
C32 C33 C34 C35 -2.3(2) . . . . ?
C36 C33 C34 C35 174.75(14) . . . . ?
C33 C34 C35 C30 -0.8(2) . . . . ?
C31 C30 C35 C34 2.5(2) . . . . ?
C27 C30 C35 C34 179.71(14) . . . . ?
C32 C33 C36 C37 -2.3(2) . . . . ?
C34 C33 C36 C37 -179.26(13) . . . . ?
C32 C33 C36 C8 -123.27(16) . . . 3_566 ?
C34 C33 C36 C8 59.80(18) . . . 3_566 ?
C32 C33 C36 C1 116.74(16) . . . 3_566 ?
C34 C33 C36 C1 -60.19(18) . . . 3_566 ?
C33 C36 C37 C4 178.26(12) . . . 3_566 ?
C8 C36 C37 C4 -58.70(15) 3_566 . . 3_566 ?
C1 C36 C37 C4 58.55(16) 3_566 . . 3_566 ?
C17 C16 O1 C21 -3.5(2) . . . . ?
C15 C16 O1 C21 176.72(16) . . . . ?
C25 C26 O2 C29 -1.2(2) . . . . ?
C27 C26 O2 C29 -179.09(14) . . . . ?
