#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:55:06 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519235.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_4519235
loop_
_publ_author_name
'Tanpure, Sudhakar Dattatray'
'Kuo, Tung-Chun'
'Cheng, Mu-Jeng'
'Liu, Rai-Shung'
_publ_section_title
;
 Gold(I)-Catalyzed Highly Diastereo- and Enantioselective Constructions of
 Bicyclo[3.2.1]oct-6-ene Frameworks via (4 + 3)-Cycloadditions
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              536
_journal_page_last               543
_journal_paper_doi               10.1021/acscatal.1c04483
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C32 H30 O'
_chemical_formula_sum            'C32 H30 O'
_chemical_formula_weight         430.56
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.183(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1480(5)
_cell_length_b                   10.0931(5)
_cell_length_c                   14.7699(8)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.8450
_cell_measurement_theta_min      3.0190
_cell_volume                     1182.65(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     52.00 112.00   0.30    0.38    --   74.39  15.00 -60.00  200
  2  ω     55.00 115.00   0.30    0.38    --   74.39  15.00-120.00  200
  3  ω     84.00 115.80   0.30    0.38    --   74.39  15.00-180.00  106
  4  ω     80.00 116.00   0.30    0.38    --   74.39  15.00 150.00  120
  5  ω     52.00  77.80   0.30    0.38    --   74.39  15.00 150.00   86
  6  ω     21.00  76.20   0.30    0.38    --   57.89-125.00 -60.00  184
  7  ω     24.00  59.10   0.30    0.38    --   57.89-125.00-120.00  117
  8  ω     66.00 100.20   0.30    0.38    --   78.57-125.00  28.33  114
  9  ω     33.00  67.80   0.30    0.38    --   74.39-125.00  90.00  116
 10  ω     18.00  43.80   0.30    0.38    --   57.89-125.00 120.00   86
 11  ω     48.00  98.10   0.30    0.38    --   78.57-124.00 100.05  167
 12  ω     57.00  93.00   0.30    0.38    --   74.00-119.00  51.23  120
 13  ω     39.00  87.00   0.30    0.38    --   78.57-103.00 -54.46  160
 14  ω     40.00  90.10   0.30    0.38    --   78.57-113.00 -95.68  167
 15  ω   -106.00 -55.00   0.30    0.38    --  -60.97 -15.00 -30.00  170
 16  ω   -105.00 -48.00   0.30    0.38    --  -60.97 -15.00  60.00  190
 17  ω    -90.00 -61.20   0.30    0.38    --  -73.68 -15.00 -30.00   96
 18  ω   -104.00 -44.90   0.30    0.38    --  -60.97 -15.00 -90.00  197
 19  ω   -115.00 -73.00   0.30    0.38    --  -73.68 -15.00-120.00  140
 20  ω    -95.00 -53.00   0.30    0.38    --  -60.97 -15.00-180.00  140
 21  ω    -78.00 -40.20   0.30    0.38    --  -78.57 140.00 -68.73  126
 22  ω    -95.00 -32.00   0.30    0.38    --  -74.02 125.00 -90.00  210
 23  ω    -65.00 -32.00   0.30    0.38    --  -73.68 125.00 -30.00  110
 24  ω    -98.00 -47.90   0.30    0.38    --  -78.57 119.00-142.20  167
 25  ω    -96.00 -39.90   0.30    0.38    --  -74.02 125.00  30.00  187
 26  ω    -99.00 -42.90   0.30    0.38    --  -78.57 121.00  61.17  187
 27  ω    -96.00 -30.90   0.30    0.38    --  -74.02 125.00  90.00  217
 28  ω    -96.00 -54.00   0.30    0.38    --  -74.02 125.00 150.00  140
 29  ω    -98.00 -38.90   0.30    0.38    --  -78.57 119.00 129.06  197
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0563377000
_diffrn_orient_matrix_UB_12      -0.1079632000
_diffrn_orient_matrix_UB_13      0.0602412000
_diffrn_orient_matrix_UB_21      0.1856658000
_diffrn_orient_matrix_UB_22      -0.0283255000
_diffrn_orient_matrix_UB_23      0.0470568000
_diffrn_orient_matrix_UB_31      -0.0083710000
_diffrn_orient_matrix_UB_32      0.1041999000
_diffrn_orient_matrix_UB_33      0.0749356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12592
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.050
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         3.073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(17)
_refine_ls_extinction_coef       0.0075(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0306
_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)+(0.0541P)²+0.0246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                3840
_reflns_number_total             4011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04483_si_005.cif
_cod_data_source_block           211215lt_auto
_cod_original_cell_volume        1182.64(12)
_cod_database_code               4519235
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O '
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.560
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 0.0679(2) 0.5983(2) 0.28146(13) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.2130(2) 0.54072(19) 0.26896(13) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.2962(2) 0.52240(19) 0.18724(13) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.2794(2) 0.3744(2) 0.16355(13) 0.0191(4) Uani 1 1 d . . . . .
H4 H 0.191468 0.337005 0.117068 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4042(2) 0.3050(2) 0.21668(13) 0.0195(4) Uani 1 1 d . . . . .
C6 C 0.5250(2) 0.3973(2) 0.28257(13) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.4610(2) 0.40660(19) 0.37546(13) 0.0173(4) Uani 1 1 d . . . . .
H7 H 0.431868 0.314330 0.390861 0.021 Uiso 1 1 calc R U . . .
C8 C 0.2980(2) 0.48601(19) 0.35827(13) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.2013(2) 0.5168(2) 0.41905(13) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.2481(2) 0.6183(2) 0.10677(13) 0.0186(4) Uani 1 1 d . . . . .
C12 C 0.2286(2) 0.7540(2) 0.12177(14) 0.0198(4) Uani 1 1 d . . . . .
H12 H 0.239260 0.786065 0.183309 0.024 Uiso 1 1 calc R U . . .
C13 C 0.1937(3) 0.8420(2) 0.04741(14) 0.0237(5) Uani 1 1 d . . . . .
H13 H 0.177705 0.933314 0.058258 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1822(3) 0.7970(2) -0.04230(15) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.159521 0.857534 -0.092892 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2038(3) 0.6635(2) -0.05821(15) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.197217 0.632465 -0.119658 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2351(3) 0.5750(2) 0.01591(14) 0.0238(5) Uani 1 1 d . . . . .
H16 H 0.247797 0.483372 0.004358 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4895(2) 0.5285(2) 0.22908(13) 0.0182(4) Uani 1 1 d . . . . .
H17A H 0.553035 0.534150 0.179503 0.022 Uiso 1 1 calc R U . . .
H17B H 0.519215 0.605339 0.271320 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5921(2) 0.45681(19) 0.45898(13) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.6581(3) 0.3700(2) 0.53157(13) 0.0211(4) Uani 1 1 d . . . . .
H19 H 0.623675 0.279865 0.526923 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7738(3) 0.4130(2) 0.61088(14) 0.0227(5) Uani 1 1 d . . . . .
H20 H 0.814483 0.352206 0.659984 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8308(2) 0.5436(2) 0.61932(14) 0.0215(4) Uani 1 1 d . . . . .
C22 C 0.7684(3) 0.6292(2) 0.54535(14) 0.0219(4) Uani 1 1 d . . . . .
H22 H 0.807792 0.718022 0.548439 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6499(2) 0.5876(2) 0.46720(14) 0.0211(4) Uani 1 1 d . . . . .
H23 H 0.607622 0.648934 0.418705 0.025 Uiso 1 1 calc R U . . .
C24 C 0.9553(3) 0.5908(2) 0.70515(15) 0.0273(5) Uani 1 1 d . . . . .
H24A H 1.069423 0.587730 0.694225 0.041 Uiso 1 1 calc R U . . .
H24B H 0.949198 0.533278 0.757746 0.041 Uiso 1 1 calc R U . . .
H24C H 0.928095 0.681973 0.719221 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7093(3) 0.3541(2) 0.30084(14) 0.0225(4) Uani 1 1 d . . . . .
H25A H 0.781099 0.423674 0.335490 0.034 Uiso 1 1 calc R U . . .
H25B H 0.740726 0.338889 0.241457 0.034 Uiso 1 1 calc R U . . .
H25C H 0.724463 0.272055 0.337276 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0765(2) 0.6682(2) 0.22429(15) 0.0204(4) Uani 1 1 d . . . . .
C27 C -0.1643(3) 0.7619(2) 0.26562(17) 0.0265(5) Uani 1 1 d . . . . .
H27 H -0.129971 0.778740 0.330481 0.032 Uiso 1 1 calc R U . . .
C28 C -0.3007(3) 0.8300(2) 0.21235(19) 0.0338(6) Uani 1 1 d . . . . .
H28 H -0.358910 0.893110 0.241074 0.041 Uiso 1 1 calc R U . . .
C29 C -0.3526(3) 0.8067(3) 0.11797(19) 0.0379(6) Uani 1 1 d . . . . .
H29 H -0.445164 0.854349 0.081715 0.045 Uiso 1 1 calc R U . . .
C30 C -0.2682(3) 0.7129(3) 0.07637(17) 0.0327(6) Uani 1 1 d . . . . .
H30 H -0.304337 0.695882 0.011617 0.039 Uiso 1 1 calc R U . . .
C31 C -0.1319(2) 0.6444(2) 0.12875(15) 0.0240(5) Uani 1 1 d . . . . .
H31 H -0.075504 0.580523 0.099592 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4263(3) 0.1573(2) 0.21932(15) 0.0260(5) Uani 1 1 d . . . . .
H32A H 0.328604 0.115696 0.177993 0.039 Uiso 1 1 calc R U . . .
H32B H 0.435929 0.125429 0.282998 0.039 Uiso 1 1 calc R U . . .
H32C H 0.528771 0.134224 0.198673 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2151(3) 0.4933(2) 0.51990(14) 0.0248(5) Uani 1 1 d . . . . .
H33A H 0.229488 0.578203 0.552992 0.037 Uiso 1 1 calc R U . . .
H33B H 0.312607 0.436440 0.544423 0.037 Uiso 1 1 calc R U . . .
H33C H 0.112390 0.449845 0.528763 0.037 Uiso 1 1 calc R U . . .
O10 O 0.06065(17) 0.58554(14) 0.37414(9) 0.0198(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 C26 137.15(19) . . ?
C2 C1 O10 109.02(17) . . ?
O10 C1 C26 113.83(17) . . ?
C1 C2 C3 135.47(18) . . ?
C1 C2 C8 106.67(17) . . ?
C8 C2 C3 117.85(16) . . ?
C2 C3 C4 105.43(15) . . ?
C2 C3 C17 105.87(15) . . ?
C4 C3 C17 99.15(15) . . ?
C11 C3 C2 117.50(16) . . ?
C11 C3 C4 116.77(16) . . ?
C11 C3 C17 110.10(16) . . ?
C3 C4 H4 124.4 . . ?
C5 C4 C3 111.16(17) . . ?
C5 C4 H4 124.4 . . ?
C4 C5 C6 110.39(17) . . ?
C4 C5 C32 127.45(19) . . ?
C32 C5 C6 122.09(18) . . ?
C5 C6 C7 107.26(15) . . ?
C5 C6 C17 100.32(15) . . ?
C17 C6 C7 109.57(16) . . ?
C25 C6 C5 113.74(17) . . ?
C25 C6 C7 111.72(15) . . ?
C25 C6 C17 113.52(16) . . ?
C6 C7 H7 106.5 . . ?
C8 C7 C6 109.59(15) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C18 112.59(15) . . ?
C18 C7 C6 114.48(15) . . ?
C18 C7 H7 106.5 . . ?
C2 C8 C7 124.68(17) . . ?
C9 C8 C2 106.57(17) . . ?
C9 C8 C7 128.73(17) . . ?
C8 C9 C33 134.64(19) . . ?
C8 C9 O10 110.00(16) . . ?
O10 C9 C33 115.35(17) . . ?
C12 C11 C3 121.27(18) . . ?
C16 C11 C3 120.31(18) . . ?
C16 C11 C12 118.23(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.60(19) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.4 . . ?
C3 C17 H17A 111.2 . . ?
C3 C17 H17B 111.2 . . ?
C6 C17 C3 102.99(15) . . ?
C6 C17 H17A 111.2 . . ?
C6 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C19 C18 C7 119.35(17) . . ?
C19 C18 C23 117.62(18) . . ?
C23 C18 C7 123.02(17) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.25(19) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.12(19) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.47(19) . . ?
C20 C21 C24 121.33(19) . . ?
C22 C21 C24 121.20(19) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.57(19) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.92(19) . . ?
C22 C23 H23 119.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 . . ?
C6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C1 119.69(19) . . ?
C31 C26 C1 122.04(19) . . ?
C31 C26 C27 118.26(19) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C33 H33A 109.5 . . ?
C9 C33 H33B 109.5 . . ?
C9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 O10 C1 107.71(15) . . ?
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 1.367(3) . ?
C1 C26 1.463(3) . ?
C1 O10 1.390(2) . ?
C2 C3 1.524(3) . ?
C2 C8 1.452(3) . ?
C3 C4 1.533(3) . ?
C3 C11 1.514(3) . ?
C3 C17 1.556(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.333(3) . ?
C5 C6 1.532(3) . ?
C5 C32 1.502(3) . ?
C6 C7 1.578(3) . ?
C6 C17 1.536(3) . ?
C6 C25 1.528(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.522(3) . ?
C7 C18 1.523(3) . ?
C8 C9 1.358(3) . ?
C9 C33 1.487(3) . ?
C9 O10 1.374(2) . ?
C11 C12 1.401(3) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.394(3) . ?
C18 C23 1.397(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 C22 1.394(3) . ?
C21 C24 1.509(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.406(3) . ?
C26 C31 1.401(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
C1 C2 C3 C4 -109.0(2) . . . . ?
C1 C2 C3 C11 23.1(3) . . . . ?
C1 C2 C3 C17 146.5(2) . . . . ?
C1 C2 C8 C7 176.84(18) . . . . ?
C1 C2 C8 C9 -1.5(2) . . . . ?
C1 C26 C27 C28 179.49(19) . . . . ?
C1 C26 C31 C30 -179.49(19) . . . . ?
C2 C1 C26 C27 -152.2(2) . . . . ?
C2 C1 C26 C31 28.3(4) . . . . ?
C2 C1 O10 C9 -1.2(2) . . . . ?
C2 C3 C4 C5 -84.82(19) . . . . ?
C2 C3 C11 C12 41.2(3) . . . . ?
C2 C3 C11 C16 -143.84(19) . . . . ?
C2 C3 C17 C6 71.43(18) . . . . ?
C2 C8 C9 C33 -179.0(2) . . . . ?
C2 C8 C9 O10 0.7(2) . . . . ?
C3 C2 C8 C7 -2.6(3) . . . . ?
C3 C2 C8 C9 179.08(17) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C3 C4 C5 C32 175.64(18) . . . . ?
C3 C11 C12 C13 176.35(18) . . . . ?
C3 C11 C16 C15 -175.01(19) . . . . ?
C4 C3 C11 C12 167.98(18) . . . . ?
C4 C3 C11 C16 -17.1(3) . . . . ?
C4 C3 C17 C6 -37.59(17) . . . . ?
C4 C5 C6 C7 91.16(19) . . . . ?
C4 C5 C6 C17 -23.2(2) . . . . ?
C4 C5 C6 C25 -144.78(18) . . . . ?
C5 C6 C7 C8 -70.83(19) . . . . ?
C5 C6 C7 C18 161.58(16) . . . . ?
C5 C6 C17 C3 37.33(18) . . . . ?
C6 C7 C8 C2 1.7(3) . . . . ?
C6 C7 C8 C9 179.67(19) . . . . ?
C6 C7 C18 C19 -110.8(2) . . . . ?
C6 C7 C18 C23 69.6(2) . . . . ?
C7 C6 C17 C3 -75.30(18) . . . . ?
C7 C8 C9 C33 2.8(4) . . . . ?
C7 C8 C9 O10 -177.49(17) . . . . ?
C7 C18 C19 C20 -177.63(18) . . . . ?
C7 C18 C23 C22 179.24(18) . . . . ?
C8 C2 C3 C4 70.2(2) . . . . ?
C8 C2 C3 C11 -157.66(17) . . . . ?
C8 C2 C3 C17 -34.2(2) . . . . ?
C8 C7 C18 C19 123.13(19) . . . . ?
C8 C7 C18 C23 -56.4(2) . . . . ?
C8 C9 O10 C1 0.3(2) . . . . ?
C11 C3 C4 C5 142.66(17) . . . . ?
C11 C3 C17 C6 -160.61(16) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C11 -1.1(3) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C17 C3 C4 C5 24.6(2) . . . . ?
C17 C3 C11 C12 -80.0(2) . . . . ?
C17 C3 C11 C16 94.9(2) . . . . ?
C17 C6 C7 C8 37.2(2) . . . . ?
C17 C6 C7 C18 -90.40(19) . . . . ?
C18 C7 C8 C2 130.39(19) . . . . ?
C18 C7 C8 C9 -51.7(3) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C18 C23 C22 -0.3(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C19 C20 C21 C24 179.72(19) . . . . ?
C20 C21 C22 C23 2.0(3) . . . . ?
C21 C22 C23 C18 -1.7(3) . . . . ?
C23 C18 C19 C20 1.9(3) . . . . ?
C24 C21 C22 C23 -178.07(19) . . . . ?
C25 C6 C7 C8 163.90(16) . . . . ?
C25 C6 C7 C18 36.3(2) . . . . ?
C25 C6 C17 C3 159.03(16) . . . . ?
C26 C1 C2 C3 0.6(4) . . . . ?
C26 C1 C2 C8 -178.8(2) . . . . ?
C26 C1 O10 C9 179.06(17) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C26 C31 C30 1.0(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C31 C26 C27 C28 -0.9(3) . . . . ?
C32 C5 C6 C7 -85.8(2) . . . . ?
C32 C5 C6 C17 159.80(18) . . . . ?
C32 C5 C6 C25 38.3(3) . . . . ?
C33 C9 O10 C1 -179.93(17) . . . . ?
O10 C1 C2 C3 -179.0(2) . . . . ?
O10 C1 C2 C8 1.7(2) . . . . ?
O10 C1 C26 C27 27.4(3) . . . . ?
O10 C1 C26 C31 -152.16(18) . . . . ?
