#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:47:31 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/95/7159537.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_7159537
loop_
_publ_author_name
'Wang, Kunpeng'
'Li, Jingping'
'Zhang, Haoxiang'
'Chen, Yan'
'Li, Mengfan'
'Xu, Junju'
'Liao, Benren'
'Yi, Weiyin'
_publ_section_title
;
 DMSO-promoted direct δ-selective arylation of p-quinone
 methenylpiperidine bearinides to generate fuchsones under metal-free
 conditions by employing p-QMs themselves or substituted phenols as
 aryl sources.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7151
_journal_page_last               7157
_journal_paper_doi               10.1039/d3ob01018j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C35 H46 O2'
_chemical_formula_weight         498.72
_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-2014/7
_audit_update_record
;
2022-01-12 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                111.204(17)
_cell_angle_beta                 98.515(18)
_cell_angle_gamma                95.224(19)
_cell_formula_units_Z            2
_cell_length_a                   10.448(9)
_cell_length_b                   11.226(9)
_cell_length_c                   14.378(12)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.58
_cell_volume                     1536(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.1514
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.575
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2475
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2135
_reflns_number_total             5398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01018j2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7159537.cif.'
_cod_database_code               7159537
_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   0.987
_shelx_estimated_absorpt_t_max   0.987
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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6275(5) 0.0653(5) 0.3291(4) 0.0633(14) Uani 1 1 d . . . . .
C2 C 0.7522(6) 0.0989(7) 0.2935(5) 0.109(2) Uani 1 1 d . . . . .
H2A H 0.7634 0.1886 0.3029 0.164 Uiso 1 1 calc R U . . .
H2B H 0.7449 0.0465 0.2228 0.164 Uiso 1 1 calc R U . . .
H2C H 0.8265 0.0827 0.3326 0.164 Uiso 1 1 calc R U . . .
C3 C 0.6056(7) -0.0815(5) 0.3067(5) 0.107(2) Uani 1 1 d . . . . .
H3A H 0.6794 -0.1027 0.3427 0.160 Uiso 1 1 calc R U . . .
H3B H 0.5964 -0.1293 0.2350 0.160 Uiso 1 1 calc R U . . .
H3C H 0.5276 -0.1035 0.3287 0.160 Uiso 1 1 calc R U . . .
C4 C 0.5137(6) 0.0930(6) 0.2663(4) 0.0926(19) Uani 1 1 d . . . . .
H4A H 0.4338 0.0717 0.2864 0.139 Uiso 1 1 calc R U . . .
H4B H 0.5085 0.0418 0.1956 0.139 Uiso 1 1 calc R U . . .
H4C H 0.5263 0.1831 0.2770 0.139 Uiso 1 1 calc R U . . .
C5 C 0.6415(4) 0.1426(4) 0.4427(3) 0.0492(12) Uani 1 1 d . . . . .
C6 C 0.5569(4) 0.2227(4) 0.4806(3) 0.0479(11) Uani 1 1 d . . . . .
H6 H 0.4833 0.2239 0.4360 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5740(4) 0.3062(4) 0.5856(3) 0.0484(12) Uani 1 1 d . . . . .
C8 C 0.6863(4) 0.2976(4) 0.6533(3) 0.0503(12) Uani 1 1 d . . . . .
H8 H 0.6992 0.3501 0.7220 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7730(4) 0.2175(4) 0.6222(3) 0.0503(12) Uani 1 1 d . . . . .
C10 C 0.7511(5) 0.1323(5) 0.5149(4) 0.0675(15) Uani 1 1 d . . . . .
C11 C 0.8909(4) 0.2102(5) 0.6955(4) 0.0606(13) Uani 1 1 d . . . . .
C12 C 0.8764(7) 0.0787(6) 0.7059(6) 0.139(3) Uani 1 1 d . . . . .
H12A H 0.8015 0.0694 0.7356 0.209 Uiso 1 1 calc R U . . .
H12B H 0.9537 0.0736 0.7487 0.209 Uiso 1 1 calc R U . . .
H12C H 0.8648 0.0108 0.6400 0.209 Uiso 1 1 calc R U . . .
C13 C 1.0185(5) 0.2339(7) 0.6622(5) 0.112(2) Uani 1 1 d . . . . .
H13A H 1.0199 0.1658 0.5986 0.167 Uiso 1 1 calc R U . . .
H13B H 1.0906 0.2356 0.7127 0.167 Uiso 1 1 calc R U . . .
H13C H 1.0257 0.3153 0.6542 0.167 Uiso 1 1 calc R U . . .
C14 C 0.9032(5) 0.3135(6) 0.8016(4) 0.095(2) Uani 1 1 d . . . . .
H14A H 0.8999 0.3964 0.7969 0.142 Uiso 1 1 calc R U . . .
H14B H 0.9851 0.3157 0.8430 0.142 Uiso 1 1 calc R U . . .
H14C H 0.8324 0.2936 0.8318 0.142 Uiso 1 1 calc R U . . .
C15 C 0.3603(4) 0.3877(4) 0.5586(3) 0.0491(12) Uani 1 1 d . . . . .
C16 C 0.2710(4) 0.2743(5) 0.5115(3) 0.0575(13) Uani 1 1 d . . . . .
H16 H 0.2931 0.1975 0.5152 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1488(5) 0.2751(5) 0.4590(4) 0.0664(15) Uani 1 1 d . . . . .
H17 H 0.0883 0.1994 0.4288 0.080 Uiso 1 1 calc R U . . .
C18 C 0.1171(5) 0.3887(6) 0.4516(4) 0.0713(15) Uani 1 1 d . . . . .
H18 H 0.0358 0.3891 0.4154 0.086 Uiso 1 1 calc R U . . .
C19 C 0.2050(5) 0.4999(5) 0.4974(4) 0.0681(14) Uani 1 1 d . . . . .
H19 H 0.1839 0.5762 0.4921 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3250(5) 0.4995(5) 0.5514(4) 0.0593(13) Uani 1 1 d . . . . .
H20 H 0.3834 0.5765 0.5836 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5216(4) 0.4991(4) 0.7221(3) 0.0487(12) Uani 1 1 d . . . . .
C22 C 0.4271(4) 0.5260(4) 0.7825(4) 0.0530(12) Uani 1 1 d . . . . .
H22 H 0.3444 0.4760 0.7570 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4497(4) 0.6230(4) 0.8785(4) 0.0555(12) Uani 1 1 d . . . . .
C24 C 0.5754(5) 0.6985(5) 0.9122(4) 0.0581(13) Uani 1 1 d . . . . .
C25 C 0.6736(4) 0.6790(4) 0.8544(4) 0.0528(12) Uani 1 1 d . . . . .
C26 C 0.6421(4) 0.5784(4) 0.7587(3) 0.0500(12) Uani 1 1 d . . . . .
H26 H 0.7048 0.5641 0.7178 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8087(4) 0.7655(5) 0.8936(4) 0.0591(13) Uani 1 1 d . . . . .
C28 C 0.8964(5) 0.7271(6) 0.8152(5) 0.0940(19) Uani 1 1 d . . . . .
H28A H 0.9092 0.6390 0.8006 0.141 Uiso 1 1 calc R U . . .
H28B H 0.9796 0.7827 0.8417 0.141 Uiso 1 1 calc R U . . .
H28C H 0.8557 0.7355 0.7539 0.141 Uiso 1 1 calc R U . . .
C29 C 0.8792(5) 0.7472(6) 0.9867(4) 0.0893(18) Uani 1 1 d . . . . .
H29A H 0.8815 0.6568 0.9709 0.134 Uiso 1 1 calc R U . . .
H29B H 0.8334 0.7799 1.0417 0.134 Uiso 1 1 calc R U . . .
H29C H 0.9670 0.7933 1.0063 0.134 Uiso 1 1 calc R U . . .
C30 C 0.7975(5) 0.9076(5) 0.9207(5) 0.100(2) Uani 1 1 d . . . . .
H30A H 0.8830 0.9587 0.9486 0.150 Uiso 1 1 calc R U . . .
H30B H 0.7423 0.9333 0.9699 0.150 Uiso 1 1 calc R U . . .
H30C H 0.7603 0.9207 0.8606 0.150 Uiso 1 1 calc R U . . .
C31 C 0.3442(5) 0.6472(5) 0.9440(4) 0.0714(15) Uani 1 1 d . . . . .
C32 C 0.3912(6) 0.6267(7) 1.0443(5) 0.110(2) Uani 1 1 d . . . . .
H32A H 0.4126 0.5410 1.0283 0.165 Uiso 1 1 calc R U . . .
H32B H 0.4674 0.6890 1.0835 0.165 Uiso 1 1 calc R U . . .
H32C H 0.3227 0.6373 1.0830 0.165 Uiso 1 1 calc R U . . .
C33 C 0.3092(6) 0.7824(5) 0.9659(5) 0.096(2) Uani 1 1 d . . . . .
H33A H 0.3863 0.8456 1.0001 0.145 Uiso 1 1 calc R U . . .
H33B H 0.2745 0.7902 0.9031 0.145 Uiso 1 1 calc R U . . .
H33C H 0.2447 0.7964 1.0083 0.145 Uiso 1 1 calc R U . . .
C34 C 0.2183(5) 0.5506(6) 0.8896(5) 0.107(2) Uani 1 1 d . . . . .
H34A H 0.1831 0.5620 0.8284 0.160 Uiso 1 1 calc R U . . .
H34B H 0.1555 0.5651 0.9334 0.160 Uiso 1 1 calc R U . . .
H34C H 0.2374 0.4641 0.8730 0.160 Uiso 1 1 calc R U . . .
C35 C 0.4897(4) 0.3933(4) 0.6207(3) 0.0496(12) Uani 1 1 d . . . . .
O1 O 0.8235(5) 0.0514(5) 0.4855(3) 0.137(2) Uani 1 1 d . . . . .
O2 O 0.6046(4) 0.7946(5) 1.0074(3) 0.0918(13) Uani 1 1 d . . . . .
H2OA H 0.5712 0.8575 1.0061 0.110 Uiso 0.28(10) 1 calc R U P A 1
H2OB H 0.5458 0.7886 1.0382 0.110 Uiso 0.72(10) 1 calc R U P A 2
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
C4 C1 C5 112.6(4) . . ?
C4 C1 C2 107.7(5) . . ?
C5 C1 C2 109.8(4) . . ?
C4 C1 C3 107.7(4) . . ?
C5 C1 C3 110.1(4) . . ?
C2 C1 C3 108.9(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 117.8(4) . . ?
C6 C5 C1 122.2(4) . . ?
C10 C5 C1 119.9(4) . . ?
C5 C6 C7 123.8(4) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C35 C7 C6 122.2(4) . . ?
C35 C7 C8 121.2(4) . . ?
C6 C7 C8 116.6(4) . . ?
C9 C8 C7 123.3(4) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C11 122.3(4) . . ?
C10 C9 C11 119.2(4) . . ?
O1 C10 C9 119.9(4) . . ?
O1 C10 C5 120.3(4) . . ?
C9 C10 C5 119.7(4) . . ?
C13 C11 C14 105.9(4) . . ?
C13 C11 C9 111.8(4) . . ?
C14 C11 C9 111.3(4) . . ?
C13 C11 C12 110.0(5) . . ?
C14 C11 C12 107.1(5) . . ?
C9 C11 C12 110.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.5(4) . . ?
C20 C15 C35 119.2(4) . . ?
C16 C15 C35 122.2(4) . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.3(4) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C35 122.2(4) . . ?
C22 C21 C35 120.1(4) . . ?
C23 C22 C21 123.5(4) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C24 116.0(4) . . ?
C22 C23 C31 122.0(4) . . ?
C24 C23 C31 122.1(4) . . ?
O2 C24 C25 117.8(4) . . ?
O2 C24 C23 118.7(4) . . ?
C25 C24 C23 123.5(4) . . ?
C26 C25 C24 116.5(4) . . ?
C26 C25 C27 121.8(4) . . ?
C24 C25 C27 121.6(4) . . ?
C21 C26 C25 122.8(4) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C30 C27 C29 109.4(4) . . ?
C30 C27 C28 108.4(5) . . ?
C29 C27 C28 105.9(4) . . ?
C30 C27 C25 112.0(4) . . ?
C29 C27 C25 109.6(4) . . ?
C28 C27 C25 111.4(4) . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 107.3(5) . . ?
C33 C31 C23 110.8(5) . . ?
C34 C31 C23 111.1(4) . . ?
C33 C31 C32 111.3(5) . . ?
C34 C31 C32 106.2(5) . . ?
C23 C31 C32 110.1(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C35 C21 122.6(4) . . ?
C7 C35 C15 122.5(4) . . ?
C21 C35 C15 115.0(4) . . ?
C24 O2 H2OA 109.5 . . ?
C24 O2 H2OB 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 C4 1.509(7) . ?
C1 C5 1.524(6) . ?
C1 C2 1.533(7) . ?
C1 C3 1.549(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.350(5) . ?
C5 C10 1.469(6) . ?
C6 C7 1.434(6) . ?
C6 H6 0.9300 . ?
C7 C35 1.385(6) . ?
C7 C8 1.443(6) . ?
C8 C9 1.344(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.462(6) . ?
C9 C11 1.526(6) . ?
C10 O1 1.232(5) . ?
C11 C13 1.515(7) . ?
C11 C14 1.525(7) . ?
C11 C12 1.533(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.376(6) . ?
C15 C16 1.386(6) . ?
C15 C35 1.488(6) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.384(6) . ?
C21 C22 1.392(6) . ?
C21 C35 1.477(6) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(6) . ?
C23 C31 1.535(6) . ?
C24 O2 1.371(5) . ?
C24 C25 1.397(6) . ?
C25 C26 1.396(6) . ?
C25 C27 1.540(6) . ?
C26 H26 0.9300 . ?
C27 C30 1.519(7) . ?
C27 C29 1.521(7) . ?
C27 C28 1.524(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.524(7) . ?
C31 C34 1.529(7) . ?
C31 C32 1.559(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O2 H2OA 0.8200 . ?
O2 H2OB 0.8200 . ?
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
C4 C1 C5 C6 2.1(7) . . . . ?
C2 C1 C5 C6 122.1(5) . . . . ?
C3 C1 C5 C6 -118.1(5) . . . . ?
C4 C1 C5 C10 -177.1(5) . . . . ?
C2 C1 C5 C10 -57.1(6) . . . . ?
C3 C1 C5 C10 62.7(6) . . . . ?
C10 C5 C6 C7 5.4(7) . . . . ?
C1 C5 C6 C7 -173.8(4) . . . . ?
C5 C6 C7 C35 175.7(4) . . . . ?
C5 C6 C7 C8 -2.6(6) . . . . ?
C35 C7 C8 C9 -177.8(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 -1.6(7) . . . . ?
C7 C8 C9 C11 -179.9(4) . . . . ?
C8 C9 C10 O1 -174.7(5) . . . . ?
C11 C9 C10 O1 3.6(8) . . . . ?
C8 C9 C10 C5 4.5(7) . . . . ?
C11 C9 C10 C5 -177.2(4) . . . . ?
C6 C5 C10 O1 172.9(5) . . . . ?
C1 C5 C10 O1 -7.9(8) . . . . ?
C6 C5 C10 C9 -6.3(7) . . . . ?
C1 C5 C10 C9 172.9(4) . . . . ?
C8 C9 C11 C13 -124.6(5) . . . . ?
C10 C9 C11 C13 57.2(6) . . . . ?
C8 C9 C11 C14 -6.4(6) . . . . ?
C10 C9 C11 C14 175.4(5) . . . . ?
C8 C9 C11 C12 112.5(6) . . . . ?
C10 C9 C11 C12 -65.7(6) . . . . ?
C20 C15 C16 C17 -0.4(7) . . . . ?
C35 C15 C16 C17 176.5(4) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C15 1.5(7) . . . . ?
C16 C15 C20 C19 -1.1(7) . . . . ?
C35 C15 C20 C19 -178.1(4) . . . . ?
C26 C21 C22 C23 -3.3(7) . . . . ?
C35 C21 C22 C23 179.7(4) . . . . ?
C21 C22 C23 C24 2.0(7) . . . . ?
C21 C22 C23 C31 -178.3(4) . . . . ?
C22 C23 C24 O2 -178.8(5) . . . . ?
C31 C23 C24 O2 1.5(7) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C31 C23 C24 C25 -179.9(5) . . . . ?
O2 C24 C25 C26 178.5(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
O2 C24 C25 C27 -2.5(7) . . . . ?
C23 C24 C25 C27 178.9(4) . . . . ?
C22 C21 C26 C25 2.9(6) . . . . ?
C35 C21 C26 C25 179.8(4) . . . . ?
C24 C25 C26 C21 -1.3(6) . . . . ?
C27 C25 C26 C21 179.7(4) . . . . ?
C26 C25 C27 C30 122.4(5) . . . . ?
C24 C25 C27 C30 -56.6(6) . . . . ?
C26 C25 C27 C29 -116.0(5) . . . . ?
C24 C25 C27 C29 65.0(6) . . . . ?
C26 C25 C27 C28 0.8(6) . . . . ?
C24 C25 C27 C28 -178.2(5) . . . . ?
C22 C23 C31 C33 -118.2(5) . . . . ?
C24 C23 C31 C33 61.5(6) . . . . ?
C22 C23 C31 C34 1.0(7) . . . . ?
C24 C23 C31 C34 -179.3(5) . . . . ?
C22 C23 C31 C32 118.3(5) . . . . ?
C24 C23 C31 C32 -62.0(6) . . . . ?
C6 C7 C35 C21 -165.8(4) . . . . ?
C8 C7 C35 C21 12.5(6) . . . . ?
C6 C7 C35 C15 13.9(6) . . . . ?
C8 C7 C35 C15 -167.8(4) . . . . ?
C26 C21 C35 C7 46.7(6) . . . . ?
C22 C21 C35 C7 -136.4(5) . . . . ?
C26 C21 C35 C15 -133.0(4) . . . . ?
C22 C21 C35 C15 43.9(6) . . . . ?
C20 C15 C35 C7 -133.0(5) . . . . ?
C16 C15 C35 C7 50.1(6) . . . . ?
C20 C15 C35 C21 46.7(6) . . . . ?
C16 C15 C35 C21 -130.2(4) . . . . ?
