#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:55:33 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519236.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_4519236
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         '2(C31 H28 O)'
_chemical_formula_sum            'C62 H56 O2'
_chemical_formula_weight         833.06
_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                 108.646(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4891(6)
_cell_length_b                   10.8641(4)
_cell_length_c                   18.4420(8)
_cell_measurement_reflns_used    18405
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.9850
_cell_measurement_theta_min      3.6490
_cell_volume                     2370.92(19)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     27.00  58.50   0.30    0.41    --   57.89-125.00   0.00  105
  2  ω     36.00 102.00   0.30    0.41    --   78.57-128.00-106.32  220
  3  ω     49.00 101.20   0.30    0.41    --   78.57-127.00 -17.82  174
  4  ω     38.00  62.90   0.30    0.41    --   78.57-106.00  30.37   83
  5  ω     45.00 102.00   0.30    0.41    --   78.57-128.00 168.79  190
  6  ω   -105.00 -45.00   0.30    0.41    --  -60.97 -15.00-150.00  200
  7  ω   -105.00 -45.90   0.30    0.41    --  -60.97 -15.00 -90.00  197
  8  ω    -78.00 -48.00   0.30    0.41    --  -60.97 -15.00 -60.00  100
  9  ω    -98.00 -57.80   0.30    0.41    --  -73.68 -15.00 -90.00  134
 10  ω   -104.00 -69.20   0.30    0.41    --  -60.97 -15.00   0.00  116
 11  ω   -118.00 -80.20   0.30    0.41    --  -73.68 -15.00  30.00  126
 12  ω    -96.00 -45.00   0.30    0.41    --  -60.97 -15.00 150.00  170
 13  ω   -119.00 -59.00   0.30    0.41    --  -74.02 -15.00 120.00  200
 14  ω   -102.00 -58.80   0.30    0.41    --  -73.68 -15.00  60.00  144
 15  ω    -99.00 -48.00   0.30    0.41    --  -60.97 -15.00  30.00  170
 16  ω   -117.00 -57.00   0.30    0.41    --  -74.02 -15.00 -30.00  200
 17  ω   -119.00 -68.00   0.30    0.41    --  -74.02 -15.00-120.00  170
 18  ω   -118.00 -79.00   0.30    0.41    --  -73.68 -15.00-180.00  130
 19  ω    -96.00 -39.00   0.30    0.41    --  -78.57 116.00-140.87  190
 20  ω    -90.00 -30.90   0.30    0.41    --  -73.68 125.00-150.00  197
 21  ω    -73.00 -43.00   0.30    0.41    --  -73.68 125.00   0.00  100
 22  ω    -95.00 -35.00   0.30    0.41    --  -73.68 125.00  60.00  200
 23  ω    -79.00 -46.00   0.30    0.41    --  -73.68 125.00 120.00  110
 24  ω    -72.00 -39.00   0.30    0.41    --  -78.57 134.00  93.19  110
 25  ω    -50.00 -23.00   0.30    0.41    --  -60.97 125.00  90.00   90
 26  ω    -80.00 -53.00   0.30    0.41    --  -73.68 125.00  30.00   90
 27  ω    -96.00 -30.90   0.30    0.41    --  -74.02 125.00 -60.00  217
 28  ω    -70.00 -44.50   0.30    0.41    --  -78.57 123.00 -74.85   85
 29  ω    -70.00 -43.00   0.30    0.41    --  -73.68 125.00-180.00   90
 30  ω   -100.00 -73.00   0.30    0.41    --  -78.57 123.00 -74.85   90
 31  ω    -96.00 -45.00   0.30    0.41    --  -78.57 119.00 -17.67  170
 32  ω    -62.00 -36.20   0.30    0.41    --  -78.00 120.00  25.32   86
 33  ω    -97.00 -65.20   0.30    0.41    --  -78.00 120.00  25.32  106
 34  ω    -97.00 -70.00   0.30    0.41    --  -78.57 117.00 125.21   90
;
_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      -0.0761621000
_diffrn_orient_matrix_UB_12      -0.0299813000
_diffrn_orient_matrix_UB_13      -0.0819647000
_diffrn_orient_matrix_UB_21      -0.0977598000
_diffrn_orient_matrix_UB_22      -0.0323631000
_diffrn_orient_matrix_UB_23      0.0306789000
_diffrn_orient_matrix_UB_31      -0.0405002000
_diffrn_orient_matrix_UB_32      0.1345526000
_diffrn_orient_matrix_UB_33      -0.0109177000
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26227
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         2.529
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80669
_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    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 2613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.0028(6)
_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   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0662
_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)+(0.1171P)²+3.0150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.718
_reflns_Friedel_fraction_max     0.718
_reflns_number_gt                7043
_reflns_number_total             7307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04483_si_004.cif
_cod_data_source_block           211214lt_auto
_cod_database_code               4519236
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N '
_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   0.959
_shelx_estimated_absorpt_t_min   0.945
_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:
 C3(H3), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C61(H61A,H61B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C38(H38), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C)
;
_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 2.450
_oxdiff_exptl_absorpt_empirical_full_min 0.666
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 0.0965(4) 0.6484(5) 0.0836(3) 0.0255(12) Uani 1 1 d . . . . .
C2 C 0.0739(4) 0.6415(6) 0.0066(3) 0.0249(11) Uani 1 1 d . . . . .
C3 C -0.0314(5) 0.6875(5) -0.0569(3) 0.0246(12) Uani 1 1 d . . . . .
H3 H -0.042927 0.775883 -0.046118 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0074(5) 0.6816(5) -0.1364(3) 0.0248(12) Uani 1 1 d . . . . .
C5 C 0.0890(5) 0.7691(6) -0.1336(3) 0.0286(12) Uani 1 1 d . . . . .
C6 C 0.1886(5) 0.7123(6) -0.1091(3) 0.0287(12) Uani 1 1 d . . . . .
H6 H 0.258984 0.749701 -0.105120 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1739(4) 0.5786(6) -0.0881(3) 0.0257(12) Uani 1 1 d . . . . .
C8 C 0.1720(4) 0.5867(5) -0.0059(3) 0.0238(11) Uani 1 1 d . . . . .
C9 C 0.2478(5) 0.5637(6) 0.0644(3) 0.0257(12) Uani 1 1 d . . . . .
C11 C -0.1386(4) 0.6174(6) -0.0593(3) 0.0263(12) Uani 1 1 d . . . . .
C12 C -0.2412(5) 0.6772(6) -0.0788(3) 0.0303(13) Uani 1 1 d . . . . .
H12 H -0.243081 0.763841 -0.086308 0.036 Uiso 1 1 calc R U . . .
C13 C -0.3423(5) 0.6152(7) -0.0880(4) 0.0391(16) Uani 1 1 d . . . . .
H13 H -0.411731 0.659072 -0.101805 0.047 Uiso 1 1 calc R U . . .
C14 C -0.3408(5) 0.4891(7) -0.0767(3) 0.0351(14) Uani 1 1 d . . . . .
H14 H -0.409273 0.445317 -0.083748 0.042 Uiso 1 1 calc R U . . .
C15 C -0.2385(5) 0.4276(7) -0.0552(3) 0.0325(13) Uani 1 1 d . . . . .
H15 H -0.237092 0.341242 -0.046827 0.039 Uiso 1 1 calc R U . . .
C16 C -0.1377(4) 0.4898(6) -0.0456(3) 0.0277(12) Uani 1 1 d . . . . .
H16 H -0.068103 0.446235 -0.029702 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0492(4) 0.5563(6) -0.1397(3) 0.0252(12) Uani 1 1 d . . . . .
H17A H 0.045294 0.535454 -0.192745 0.030 Uiso 1 1 calc R U . . .
H17B H 0.013602 0.489503 -0.118938 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2506(4) 0.4816(6) -0.1069(3) 0.0277(12) Uani 1 1 d . . . . .
C19 C 0.2590(5) 0.3651(6) -0.0766(3) 0.0329(13) Uani 1 1 d . . . . .
H19 H 0.221154 0.345733 -0.040755 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3223(5) 0.2752(6) -0.0980(4) 0.0358(14) Uani 1 1 d . . . . .
H20 H 0.327738 0.195106 -0.076438 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3777(5) 0.3014(6) -0.1505(4) 0.0375(15) Uani 1 1 d . . . . .
H21 H 0.421291 0.239794 -0.164591 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3689(5) 0.4181(7) -0.1821(3) 0.0356(15) Uani 1 1 d . . . . .
H22 H 0.404715 0.436126 -0.219232 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3071(5) 0.5097(6) -0.1594(3) 0.0303(13) Uani 1 1 d . . . . .
H23 H 0.303574 0.590650 -0.179528 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1144(5) 0.7036(6) -0.2038(3) 0.0302(13) Uani 1 1 d . . . . .
H24A H -0.147057 0.783465 -0.197788 0.045 Uiso 1 1 calc R U . . .
H24B H -0.169277 0.638248 -0.205548 0.045 Uiso 1 1 calc R U . . .
H24C H -0.095702 0.703227 -0.251554 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3617(5) 0.5113(5) 0.0953(3) 0.0253(11) Uani 1 1 d . . . . .
C26 C 0.3922(5) 0.4468(6) 0.1657(3) 0.0290(13) Uani 1 1 d . . . . .
H26 H 0.339626 0.440503 0.193035 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4978(5) 0.3928(6) 0.1952(3) 0.0305(13) Uani 1 1 d . . . . .
H27 H 0.516666 0.349222 0.242273 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5761(5) 0.4021(6) 0.1564(3) 0.0325(13) Uani 1 1 d . . . . .
H28 H 0.648674 0.365638 0.176985 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5480(5) 0.4649(6) 0.0875(3) 0.0310(13) Uani 1 1 d . . . . .
H29 H 0.600803 0.470424 0.060269 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4424(5) 0.5199(6) 0.0581(3) 0.0294(13) Uani 1 1 d . . . . .
H30 H 0.424791 0.564355 0.011393 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0364(5) 0.7029(6) 0.1342(3) 0.0297(13) Uani 1 1 d . . . . .
H31A H 0.041350 0.646411 0.176602 0.045 Uiso 1 1 calc R U . . .
H31B H -0.043202 0.716416 0.104574 0.045 Uiso 1 1 calc R U . . .
H31C H 0.071485 0.781642 0.154668 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0687(6) 0.9029(6) -0.1519(4) 0.0384(15) Uani 1 1 d . . . . .
H32A H 0.027757 0.912825 -0.206604 0.058 Uiso 1 1 calc R U . . .
H32B H 0.141272 0.946054 -0.139113 0.058 Uiso 1 1 calc R U . . .
H32C H 0.023693 0.937624 -0.121986 0.058 Uiso 1 1 calc R U . . .
O10 O 0.2016(3) 0.6005(4) 0.1207(2) 0.0260(8) Uani 1 1 d . . . . .
C33 C 0.5360(4) 0.3417(5) 0.4276(3) 0.0254(12) Uani 1 1 d . . . . .
C34 C 0.5911(4) 0.3492(5) 0.5037(3) 0.0227(11) Uani 1 1 d . . . . .
C35 C 0.5513(4) 0.3016(5) 0.5687(3) 0.0244(11) Uani 1 1 d . . . . .
H35 H 0.534595 0.211797 0.559789 0.029 Uiso 1 1 calc R U . . .
C36 C 0.6511(4) 0.3152(6) 0.6467(3) 0.0251(12) Uani 1 1 d . . . . .
C37 C 0.7476(4) 0.2294(6) 0.6438(3) 0.0278(12) Uani 1 1 d . . . . .
C38 C 0.8202(4) 0.2908(5) 0.6167(3) 0.0248(11) Uani 1 1 d . . . . .
H38 H 0.887718 0.256706 0.612061 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7801(4) 0.4219(5) 0.5944(3) 0.0218(11) Uani 1 1 d . . . . .
C40 C 0.6980(4) 0.4096(5) 0.5133(3) 0.0236(11) Uani 1 1 d . . . . .
C41 C 0.7022(4) 0.4325(6) 0.4412(3) 0.0247(12) Uani 1 1 d . . . . .
C43 C 0.4425(4) 0.3652(6) 0.5696(3) 0.0249(12) Uani 1 1 d . . . . .
C44 C 0.4197(4) 0.4893(6) 0.5503(3) 0.0275(12) Uani 1 1 d . . . . .
H44 H 0.473751 0.536932 0.536253 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3203(5) 0.5437(7) 0.5513(3) 0.0325(13) Uani 1 1 d . . . . .
H45 H 0.306293 0.627959 0.537690 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2402(5) 0.4750(7) 0.5722(3) 0.0361(15) Uani 1 1 d . . . . .
H46 H 0.171899 0.512235 0.573316 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2617(5) 0.3516(7) 0.5914(3) 0.0365(15) Uani 1 1 d . . . . .
H47 H 0.207807 0.303945 0.605632 0.044 Uiso 1 1 calc R U . . .
C48 C 0.3605(5) 0.2987(6) 0.5897(3) 0.0299(13) Uani 1 1 d . . . . .
H48 H 0.373634 0.214100 0.602582 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7812(4) 0.4891(5) 0.4054(3) 0.0226(11) Uani 1 1 d . . . . .
C50 C 0.7378(5) 0.5391(6) 0.3312(3) 0.0261(12) Uani 1 1 d . . . . .
H50 H 0.658587 0.539564 0.305761 0.031 Uiso 1 1 calc R U . . .
C51 C 0.8098(5) 0.5873(6) 0.2955(3) 0.0265(11) Uani 1 1 d . . . . .
H51 H 0.779610 0.618437 0.244896 0.032 Uiso 1 1 calc R U . . .
C52 C 0.9253(5) 0.5912(6) 0.3318(3) 0.0294(12) Uani 1 1 d . . . . .
H52 H 0.974003 0.625761 0.306868 0.035 Uiso 1 1 calc R U . . .
C53 C 0.9694(5) 0.5432(6) 0.4061(3) 0.0277(12) Uani 1 1 d . . . . .
H53 H 1.048444 0.546397 0.432160 0.033 Uiso 1 1 calc R U . . .
C54 C 0.8982(4) 0.4916(6) 0.4413(3) 0.0261(11) Uani 1 1 d . . . . .
H54 H 0.929126 0.457131 0.491015 0.031 Uiso 1 1 calc R U . . .
C55 C 0.8699(4) 0.5223(5) 0.6074(3) 0.0236(11) Uani 1 1 d . . . . .
C56 C 0.9809(4) 0.5013(6) 0.6512(3) 0.0260(12) Uani 1 1 d . . . . .
H56 H 1.003418 0.421556 0.671515 0.031 Uiso 1 1 calc R U . . .
C57 C 1.0607(4) 0.5967(6) 0.6660(3) 0.0294(13) Uani 1 1 d . . . . .
H57 H 1.136600 0.581734 0.696613 0.035 Uiso 1 1 calc R U . . .
C58 C 1.0286(5) 0.7120(6) 0.6359(3) 0.0331(14) Uani 1 1 d . . . . .
H58 H 1.083016 0.776159 0.645263 0.040 Uiso 1 1 calc R U . . .
C59 C 0.9171(5) 0.7354(6) 0.5919(3) 0.0294(12) Uani 1 1 d . . . . .
H59 H 0.894752 0.815395 0.571933 0.035 Uiso 1 1 calc R U . . .
C60 C 0.8385(4) 0.6393(5) 0.5776(3) 0.0246(11) Uani 1 1 d . . . . .
H60 H 0.762478 0.654139 0.547000 0.029 Uiso 1 1 calc R U . . .
C61 C 0.7076(4) 0.4419(5) 0.6482(3) 0.0232(11) Uani 1 1 d . . . . .
H61A H 0.755565 0.463819 0.700609 0.028 Uiso 1 1 calc R U . . .
H61B H 0.650504 0.507315 0.628337 0.028 Uiso 1 1 calc R U . . .
C62 C 0.6137(5) 0.2928(6) 0.7173(3) 0.0307(13) Uani 1 1 d . . . . .
H62A H 0.557296 0.354587 0.718865 0.046 Uiso 1 1 calc R U . . .
H62B H 0.679271 0.299177 0.763686 0.046 Uiso 1 1 calc R U . . .
H62C H 0.580618 0.210423 0.714232 0.046 Uiso 1 1 calc R U . . .
C63 C 0.4260(5) 0.2893(6) 0.3807(3) 0.0309(13) Uani 1 1 d . . . . .
H63A H 0.385937 0.349291 0.341740 0.046 Uiso 1 1 calc R U . . .
H63B H 0.380302 0.270198 0.413638 0.046 Uiso 1 1 calc R U . . .
H63C H 0.439056 0.213884 0.355590 0.046 Uiso 1 1 calc R U . . .
C64 C 0.7481(5) 0.0963(6) 0.6623(4) 0.0331(13) Uani 1 1 d . . . . .
H64A H 0.758229 0.086304 0.716860 0.050 Uiso 1 1 calc R U . . .
H64B H 0.810212 0.055533 0.650083 0.050 Uiso 1 1 calc R U . . .
H64C H 0.676101 0.059342 0.631990 0.050 Uiso 1 1 calc R U . . .
O42 O 0.6012(3) 0.3936(4) 0.3878(2) 0.0250(8) 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 C31 134.1(5) . . ?
C2 C1 O10 110.2(5) . . ?
O10 C1 C31 115.5(5) . . ?
C1 C2 C3 128.3(5) . . ?
C1 C2 C8 106.6(5) . . ?
C8 C2 C3 125.0(5) . . ?
C2 C3 H3 107.7 . . ?
C2 C3 C4 108.8(4) . . ?
C4 C3 H3 107.7 . . ?
C11 C3 C2 112.8(4) . . ?
C11 C3 H3 107.7 . . ?
C11 C3 C4 112.0(4) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 C17 100.6(4) . . ?
C5 C4 C24 114.0(5) . . ?
C17 C4 C3 107.2(4) . . ?
C24 C4 C3 111.9(4) . . ?
C24 C4 C17 113.5(5) . . ?
C6 C5 C4 111.4(5) . . ?
C6 C5 C32 126.8(6) . . ?
C32 C5 C4 121.6(5) . . ?
C5 C6 H6 124.7 . . ?
C5 C6 C7 110.6(5) . . ?
C7 C6 H6 124.7 . . ?
C6 C7 C17 99.8(5) . . ?
C6 C7 C18 117.4(5) . . ?
C8 C7 C6 103.7(5) . . ?
C8 C7 C17 106.5(4) . . ?
C8 C7 C18 118.2(5) . . ?
C18 C7 C17 109.2(4) . . ?
C2 C8 C7 117.8(5) . . ?
C9 C8 C2 106.8(4) . . ?
C9 C8 C7 135.1(5) . . ?
C8 C9 C25 137.2(5) . . ?
C8 C9 O10 109.1(5) . . ?
O10 C9 C25 113.7(4) . . ?
C12 C11 C3 120.4(6) . . ?
C12 C11 C16 117.7(5) . . ?
C16 C11 C3 121.9(5) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.3(6) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C4 C17 C7 102.7(4) . . ?
C4 C17 H17A 111.2 . . ?
C4 C17 H17B 111.2 . . ?
C7 C17 H17A 111.2 . . ?
C7 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C19 C18 C7 120.8(5) . . ?
C19 C18 C23 119.5(6) . . ?
C23 C18 C7 119.6(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 119.9(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C9 119.4(5) . . ?
C30 C25 C9 123.2(5) . . ?
C30 C25 C26 117.4(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.7(5) . . ?
C29 C30 H30 119.2 . . ?
C1 C31 H31A 109.5 . . ?
C1 C31 H31B 109.5 . . ?
C1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 . . ?
C1 O10 C9 107.1(4) . . ?
C34 C33 C63 134.2(5) . . ?
C34 C33 O42 109.6(4) . . ?
O42 C33 C63 116.1(5) . . ?
C33 C34 C35 127.4(5) . . ?
C33 C34 C40 107.3(4) . . ?
C40 C34 C35 125.2(5) . . ?
C34 C35 H35 107.7 . . ?
C34 C35 C36 108.8(4) . . ?
C34 C35 C43 111.7(4) . . ?
C36 C35 H35 107.7 . . ?
C43 C35 H35 107.7 . . ?
C43 C35 C36 113.2(4) . . ?
C37 C36 C35 108.1(4) . . ?
C37 C36 C61 100.5(4) . . ?
C61 C36 C35 108.9(4) . . ?
C62 C36 C35 113.0(4) . . ?
C62 C36 C37 112.7(5) . . ?
C62 C36 C61 112.8(5) . . ?
C38 C37 C36 109.9(5) . . ?
C38 C37 C64 127.9(5) . . ?
C64 C37 C36 121.9(5) . . ?
C37 C38 H38 124.4 . . ?
C37 C38 C39 111.3(5) . . ?
C39 C38 H38 124.4 . . ?
C38 C39 C40 104.1(4) . . ?
C38 C39 C55 117.7(4) . . ?
C38 C39 C61 99.6(4) . . ?
C40 C39 C55 116.5(4) . . ?
C40 C39 C61 106.9(4) . . ?
C55 C39 C61 110.4(4) . . ?
C34 C40 C39 117.7(4) . . ?
C41 C40 C34 106.4(4) . . ?
C41 C40 C39 135.6(5) . . ?
C40 C41 C49 138.0(5) . . ?
C40 C41 O42 109.0(4) . . ?
O42 C41 C49 113.0(4) . . ?
C44 C43 C35 122.7(5) . . ?
C48 C43 C35 119.9(5) . . ?
C48 C43 C44 117.4(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.0 . . ?
C47 C48 C43 122.0(6) . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C41 119.1(5) . . ?
C54 C49 C41 122.6(5) . . ?
C54 C49 C50 118.2(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(5) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(5) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.3(5) . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C39 121.5(5) . . ?
C56 C55 C60 119.0(5) . . ?
C60 C55 C39 119.4(5) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(6) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(5) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 118.9(6) . . ?
C60 C59 H59 120.5 . . ?
C55 C60 C59 121.0(5) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C36 C61 C39 102.7(4) . . ?
C36 C61 H61A 111.2 . . ?
C36 C61 H61B 111.2 . . ?
C39 C61 H61A 111.2 . . ?
C39 C61 H61B 111.2 . . ?
H61A C61 H61B 109.1 . . ?
C36 C62 H62A 109.5 . . ?
C36 C62 H62B 109.5 . . ?
C36 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C63 H63A 109.5 . . ?
C33 C63 H63B 109.5 . . ?
C33 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C37 C64 H64A 109.5 . . ?
C37 C64 H64B 109.5 . . ?
C37 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 O42 C41 107.6(4) . . ?
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 1.358(8) . ?
C1 C31 1.495(7) . ?
C1 O10 1.373(7) . ?
C2 C3 1.538(7) . ?
C2 C8 1.446(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.588(7) . ?
C3 C11 1.529(8) . ?
C4 C5 1.522(8) . ?
C4 C17 1.545(8) . ?
C4 C24 1.526(7) . ?
C5 C6 1.331(8) . ?
C5 C32 1.496(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.529(8) . ?
C7 C8 1.526(7) . ?
C7 C17 1.562(7) . ?
C7 C18 1.536(8) . ?
C8 C9 1.362(8) . ?
C9 C25 1.468(8) . ?
C9 O10 1.398(6) . ?
C11 C12 1.378(8) . ?
C11 C16 1.409(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.374(9) . ?
C18 C23 1.402(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(9) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.416(8) . ?
C25 C30 1.391(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(8) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.354(8) . ?
C33 C63 1.483(8) . ?
C33 O42 1.380(6) . ?
C34 C35 1.528(7) . ?
C34 C40 1.447(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.580(7) . ?
C35 C43 1.529(7) . ?
C36 C37 1.538(8) . ?
C36 C61 1.543(8) . ?
C36 C62 1.537(7) . ?
C37 C38 1.343(8) . ?
C37 C64 1.484(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.522(8) . ?
C39 C40 1.524(7) . ?
C39 C55 1.527(7) . ?
C39 C61 1.557(7) . ?
C40 C41 1.370(7) . ?
C41 C49 1.486(7) . ?
C41 O42 1.394(6) . ?
C43 C44 1.400(9) . ?
C43 C48 1.396(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.409(8) . ?
C49 C54 1.398(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(7) . ?
C55 C60 1.390(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.402(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(8) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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 169.1(6) . . . . ?
C1 C2 C3 C11 -66.0(8) . . . . ?
C1 C2 C8 C7 -174.5(5) . . . . ?
C1 C2 C8 C9 0.2(6) . . . . ?
C2 C1 O10 C9 1.0(6) . . . . ?
C2 C3 C4 C5 -63.4(6) . . . . ?
C2 C3 C4 C17 44.7(6) . . . . ?
C2 C3 C4 C24 169.7(5) . . . . ?
C2 C3 C11 C12 145.2(5) . . . . ?
C2 C3 C11 C16 -37.8(7) . . . . ?
C2 C8 C9 C25 -179.8(7) . . . . ?
C2 C8 C9 O10 0.4(6) . . . . ?
C3 C2 C8 C7 2.7(8) . . . . ?
C3 C2 C8 C9 177.4(5) . . . . ?
C3 C4 C5 C6 91.1(6) . . . . ?
C3 C4 C5 C32 -85.0(6) . . . . ?
C3 C4 C17 C7 -78.3(5) . . . . ?
C3 C11 C12 C13 174.6(5) . . . . ?
C3 C11 C16 C15 -174.1(5) . . . . ?
C4 C3 C11 C12 -91.6(6) . . . . ?
C4 C3 C11 C16 85.3(6) . . . . ?
C4 C5 C6 C7 -2.5(6) . . . . ?
C5 C4 C17 C7 35.5(5) . . . . ?
C5 C6 C7 C8 -84.9(5) . . . . ?
C5 C6 C7 C17 25.0(6) . . . . ?
C5 C6 C7 C18 142.8(5) . . . . ?
C6 C7 C8 C2 70.7(6) . . . . ?
C6 C7 C8 C9 -102.1(8) . . . . ?
C6 C7 C17 C4 -36.7(5) . . . . ?
C6 C7 C18 C19 166.8(5) . . . . ?
C6 C7 C18 C23 -17.4(7) . . . . ?
C7 C8 C9 C25 -6.5(12) . . . . ?
C7 C8 C9 O10 173.8(6) . . . . ?
C7 C18 C19 C20 175.5(5) . . . . ?
C7 C18 C23 C22 -174.1(5) . . . . ?
C8 C2 C3 C4 -7.5(8) . . . . ?
C8 C2 C3 C11 117.4(6) . . . . ?
C8 C7 C17 C4 70.9(5) . . . . ?
C8 C7 C18 C19 41.3(7) . . . . ?
C8 C7 C18 C23 -142.9(5) . . . . ?
C8 C9 C25 C26 -148.5(7) . . . . ?
C8 C9 C25 C30 30.4(10) . . . . ?
C8 C9 O10 C1 -0.9(6) . . . . ?
C9 C25 C26 C27 177.9(5) . . . . ?
C9 C25 C30 C29 -177.3(5) . . . . ?
C11 C3 C4 C5 171.2(5) . . . . ?
C11 C3 C4 C17 -80.7(5) . . . . ?
C11 C3 C4 C24 44.3(6) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C11 C16 C15 2.9(8) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C11 -1.3(8) . . . . ?
C16 C11 C12 C13 -2.5(8) . . . . ?
C17 C4 C5 C6 -21.4(5) . . . . ?
C17 C4 C5 C32 162.5(5) . . . . ?
C17 C7 C8 C2 -34.1(7) . . . . ?
C17 C7 C8 C9 153.1(6) . . . . ?
C17 C7 C18 C19 -80.6(6) . . . . ?
C17 C7 C18 C23 95.2(6) . . . . ?
C18 C7 C8 C2 -157.4(5) . . . . ?
C18 C7 C8 C9 29.8(9) . . . . ?
C18 C7 C17 C4 -160.4(4) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C19 C18 C23 C22 1.7(8) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C21 C22 C23 C18 -2.5(8) . . . . ?
C23 C18 C19 C20 -0.3(8) . . . . ?
C24 C4 C5 C6 -143.2(5) . . . . ?
C24 C4 C5 C32 40.7(7) . . . . ?
C24 C4 C17 C7 157.6(5) . . . . ?
C25 C9 O10 C1 179.3(4) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C26 C25 C30 C29 1.5(9) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C27 C28 C29 C30 1.0(9) . . . . ?
C28 C29 C30 C25 -1.5(9) . . . . ?
C30 C25 C26 C27 -1.1(9) . . . . ?
C31 C1 C2 C3 -2.6(11) . . . . ?
C31 C1 C2 C8 174.5(6) . . . . ?
C31 C1 O10 C9 -175.2(5) . . . . ?
C32 C5 C6 C7 173.3(5) . . . . ?
O10 C1 C2 C3 -177.8(5) . . . . ?
O10 C1 C2 C8 -0.7(6) . . . . ?
O10 C9 C25 C26 31.2(7) . . . . ?
O10 C9 C25 C30 -149.9(5) . . . . ?
C33 C34 C35 C36 172.3(6) . . . . ?
C33 C34 C35 C43 -62.1(8) . . . . ?
C33 C34 C40 C39 -176.0(5) . . . . ?
C33 C34 C40 C41 -1.5(6) . . . . ?
C34 C33 O42 C41 1.4(6) . . . . ?
C34 C35 C36 C37 -65.2(6) . . . . ?
C34 C35 C36 C61 43.1(6) . . . . ?
C34 C35 C36 C62 169.3(5) . . . . ?
C34 C35 C43 C44 -35.7(7) . . . . ?
C34 C35 C43 C48 143.7(5) . . . . ?
C34 C40 C41 C49 -179.9(7) . . . . ?
C34 C40 C41 O42 2.4(6) . . . . ?
C35 C34 C40 C39 2.9(8) . . . . ?
C35 C34 C40 C41 177.5(5) . . . . ?
C35 C36 C37 C38 92.1(6) . . . . ?
C35 C36 C37 C64 -82.6(6) . . . . ?
C35 C36 C61 C39 -76.7(5) . . . . ?
C35 C43 C44 C45 179.6(5) . . . . ?
C35 C43 C48 C47 180.0(5) . . . . ?
C36 C35 C43 C44 87.4(6) . . . . ?
C36 C35 C43 C48 -93.2(6) . . . . ?
C36 C37 C38 C39 -2.7(6) . . . . ?
C37 C36 C61 C39 36.8(5) . . . . ?
C37 C38 C39 C40 -84.4(5) . . . . ?
C37 C38 C39 C55 145.0(5) . . . . ?
C37 C38 C39 C61 25.9(5) . . . . ?
C38 C39 C40 C34 70.0(6) . . . . ?
C38 C39 C40 C41 -102.5(8) . . . . ?
C38 C39 C55 C56 -12.6(7) . . . . ?
C38 C39 C55 C60 170.5(5) . . . . ?
C38 C39 C61 C36 -38.0(5) . . . . ?
C39 C40 C41 C49 -6.8(13) . . . . ?
C39 C40 C41 O42 175.4(6) . . . . ?
C39 C55 C56 C57 -176.4(5) . . . . ?
C39 C55 C60 C59 176.4(5) . . . . ?
C40 C34 C35 C36 -6.5(7) . . . . ?
C40 C34 C35 C43 119.1(6) . . . . ?
C40 C39 C55 C56 -137.3(5) . . . . ?
C40 C39 C55 C60 45.9(7) . . . . ?
C40 C39 C61 C36 70.0(5) . . . . ?
C40 C41 C49 C50 -154.6(7) . . . . ?
C40 C41 C49 C54 27.4(11) . . . . ?
C40 C41 O42 C33 -2.4(6) . . . . ?
C41 C49 C50 C51 -177.2(5) . . . . ?
C41 C49 C54 C53 179.0(5) . . . . ?
C43 C35 C36 C37 170.1(5) . . . . ?
C43 C35 C36 C61 -81.6(5) . . . . ?
C43 C35 C36 C62 44.6(7) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C44 C43 C48 C47 -0.6(8) . . . . ?
C44 C45 C46 C47 -0.5(9) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C43 0.5(9) . . . . ?
C48 C43 C44 C45 0.2(8) . . . . ?
C49 C41 O42 C33 179.2(5) . . . . ?
C49 C50 C51 C52 -1.9(9) . . . . ?
C50 C49 C54 C53 1.0(8) . . . . ?
C50 C51 C52 C53 0.9(9) . . . . ?
C51 C52 C53 C54 1.0(9) . . . . ?
C52 C53 C54 C49 -2.0(9) . . . . ?
C54 C49 C50 C51 0.9(8) . . . . ?
C55 C39 C40 C34 -158.7(5) . . . . ?
C55 C39 C40 C41 28.8(9) . . . . ?
C55 C39 C61 C36 -162.5(4) . . . . ?
C55 C56 C57 C58 -0.7(8) . . . . ?
C56 C55 C60 C59 -0.6(8) . . . . ?
C56 C57 C58 C59 1.0(8) . . . . ?
C57 C58 C59 C60 -1.1(8) . . . . ?
C58 C59 C60 C55 0.9(8) . . . . ?
C60 C55 C56 C57 0.5(8) . . . . ?
C61 C36 C37 C38 -22.0(6) . . . . ?
C61 C36 C37 C64 163.3(5) . . . . ?
C61 C39 C40 C34 -34.8(7) . . . . ?
C61 C39 C40 C41 152.7(7) . . . . ?
C61 C39 C55 C56 100.7(6) . . . . ?
C61 C39 C55 C60 -76.2(6) . . . . ?
C62 C36 C37 C38 -142.3(5) . . . . ?
C62 C36 C37 C64 43.0(7) . . . . ?
C62 C36 C61 C39 157.1(4) . . . . ?
C63 C33 C34 C35 -0.2(11) . . . . ?
C63 C33 C34 C40 178.7(6) . . . . ?
C63 C33 O42 C41 -177.5(5) . . . . ?
C64 C37 C38 C39 171.6(5) . . . . ?
O42 C33 C34 C35 -178.9(5) . . . . ?
O42 C33 C34 C40 0.1(6) . . . . ?
O42 C41 C49 C50 23.1(7) . . . . ?
O42 C41 C49 C54 -154.9(5) . . . . ?
