#------------------------------------------------------------------------------
#$Date: 2022-04-28 01:15:14 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566884.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_1566884
loop_
_publ_author_name
'Han, Jianlei'
'Shi, Yonghong'
'Jin, Xue'
'Yang, Xuefeng'
'Duan, Pengfei'
_publ_section_title
;
 Regulating the Excited State Chirality to Fabricate
 High-Performance-Solid-State Circularly Polarized Luminescence Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01846B
_journal_year                    2022
_chemical_formula_moiety         'C39 H34 O3'
_chemical_formula_sum            'C39 H34 O3'
_chemical_formula_weight         550.66
_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             2021-08-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.96470(10)
_cell_length_b                   18.78190(10)
_cell_length_c                   14.28420(10)
_cell_measurement_reflns_used    38101
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.5500
_cell_measurement_theta_min      3.0900
_cell_volume                     2910.07(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  25.00   0.50    0.06    --  -47.57  89.00 -76.00  202
  2  ω    -24.00  76.00   0.50    0.06    --   47.57 -89.00 167.00  200
  3  ω   -168.00 -79.00   0.50    0.20    --  -99.00 -89.00 167.00  178
  4  ω   -105.00 -26.00   0.50    0.20    --  -99.00  89.00 -76.00  158
  5  ω     31.00 106.00   0.50    0.20    --  103.25 -89.00 167.00  150
  6  ω     86.00 169.00   0.50    0.20    --  103.25  89.00 -76.00  166
  7  ω   -119.00 -25.00   0.50    0.06    --  -47.57 -77.00 120.00  188
  8  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00-120.00  172
  9  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00-150.00  172
 10  ω     91.00 169.00   0.50    0.20    --  103.25  30.00  60.00  156
 11  ω     31.00  75.00   0.50    0.20    --  103.25 -61.00 150.00   88
 12  ω     31.00 106.00   0.50    0.20    --  103.25 -94.00 -30.00  150
 13  ω     90.00 169.00   0.50    0.20    --  103.25  15.00  30.00  158
 14  ω   -119.00 -25.00   0.50    0.06    --  -47.57 -77.00-120.00  188
 15  ω     25.00 120.00   0.50    0.06    --   47.57  77.00 -90.00  190
 16  ω     25.00 120.00   0.50    0.06    --   47.57  77.00   0.00  190
 17  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00 120.00  184
 18  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00 -60.00  184
 19  ω    -68.00 -26.00   0.50    0.20    --  -99.00  61.00 120.00   84
 20  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00-180.00  172
 21  ω     31.00 106.00   0.50    0.20    --  103.25 -94.00  60.00  150
 22  ω     31.00  75.00   0.50    0.20    --  103.25 -61.00  90.00   88
 23  ω   -119.00 -33.00   0.50    0.06    --  -47.57 -57.00 -60.00  172
 24  ω   -119.00 -33.00   0.50    0.06    --  -47.57 -57.00 150.00  172
 25  ω   -119.00 -33.00   0.50    0.06    --  -47.57 -57.00  30.00  172
 26  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00  30.00  184
 27  ω   -168.00 -82.00   0.50    0.20    --  -99.00 -61.00 -30.00  172
 28  ω    -68.00 -26.00   0.50    0.20    --  -99.00  61.00-120.00   84
 29  ω   -168.00 -76.00   0.50    0.20    --  -99.00 -77.00 -90.00  184
 30  ω     31.00  75.00   0.50    0.20    --  103.25 -61.00 -30.00   88
 31  ω     31.00 106.00   0.50    0.20    --  103.25 -94.00 -90.00  150
 32  ω     25.00 120.00   0.50    0.06    --   47.57  77.00-180.00  190
 33  ω     25.00  92.00   0.50    0.06    --   47.57  77.00  90.00  134
 34  ω     19.00  95.00   0.50    0.06    --   47.57-125.00 150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310821000
_diffrn_orient_matrix_UB_12      0.0515833000
_diffrn_orient_matrix_UB_13      -0.0839082000
_diffrn_orient_matrix_UB_21      -0.0533376000
_diffrn_orient_matrix_UB_22      0.0534223000
_diffrn_orient_matrix_UB_23      0.0651573000
_diffrn_orient_matrix_UB_31      0.1279543000
_diffrn_orient_matrix_UB_32      0.0348143000
_diffrn_orient_matrix_UB_33      0.0242746000
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54676
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.238
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent intense colourless'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 4836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0378
_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)+(0.0655P)²+0.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                10889
_reflns_number_total             11441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01846b5.cif
_cod_data_source_block           tx6961
_cod_database_code               1566884
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     CHO
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22B-C21B
 1.54 with sigma of 0.01
 O3B-C21B = O3A-C21A
 1.47 with sigma of 0.01
 O3B-C2A = O3A-C2A
 1.37 with sigma of 0.01
3. Others
 Sof(O3B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(1)
 Sof(O3A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(1)
 Sof(H6AC)=Sof(H6AD)=Sof(H9AC)=Sof(H9AD)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C7B)=
 Sof(H7BA)=Sof(H7BB)=1-FVAR(2)
 Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H9AA)=Sof(H9AB)=FVAR(2)
 Sof(H13C)=Sof(H13D)=Sof(H16C)=Sof(H16D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=
 Sof(C14B)=Sof(H14C)=Sof(H14D)=1-FVAR(3)
 Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H16A)=Sof(H16B)=FVAR(3)
 Sof(H6BG)=Sof(H6BH)=Sof(H9BG)=Sof(H9BH)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=1-FVAR(4)
 Sof(H6AE)=Sof(H6AF)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H9AE)=Sof(H9AF)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6AE,H6AF), C6(H6BG,H6BH), C7(H7A,H7B), C8(H8A,H8B), C9(H9AE,H9AF),
 C9(H9BG,H9BH), C13(H13E,H13F), C14(H14E,H14F), C15(H15E,H15F), C16(H16E,H16F),
 C21(H21E,H21F), C6A(H6AA,H6AB), C6A(H6AC,H6AD), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
  C9A(H9AA,H9AB), C9A(H9AC,H9AD), C13A(H13A,H13B), C13A(H13C,H13D), C14A(H14A,
 H14B), C15A(H15A,H15B), C16A(H16A,H16B), C16A(H16C,H16D), C21A(H21A,H21B),
 C21B(H21C,H21D), C8B(H8BA,H8BB), C7B(H7BA,H7BB), C15B(H15C,H15D), C14B(H14C,
 H14D), C40(H40A,H40B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C18(H18), C19(H19), C25(H25), C26(H26), C28(H28), C29(H29),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C3A(H3A), C4A(H4A),
 C18A(H18A), C19A(H19A), C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A),
 C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A)
4.c Idealised Me refined as rotating group:
 C22(H22G,H22H,H22I), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.865
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
O1 O 0.03255(14) 0.26572(8) 0.69511(11) 0.0392(3) Uani 1 1 d . . . . .
O2 O 0.16507(15) 0.35200(10) 0.66911(17) 0.0588(5) Uani 1 1 d . . . . .
O3 O 0.27595(16) 0.29927(10) 0.91293(12) 0.0508(4) Uani 1 1 d . . . . .
C1 C 0.11732(19) 0.21542(12) 0.87851(15) 0.0351(4) Uani 1 1 d . . . . .
C2 C 0.1715(2) 0.26935(12) 0.93818(16) 0.0396(5) Uani 1 1 d . . . . .
C3 C 0.1210(2) 0.28861(14) 1.01860(16) 0.0444(5) Uani 1 1 d . . . . .
H3 H 0.156465 0.324789 1.057949 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0179(2) 0.25339(13) 1.03908(16) 0.0462(6) Uani 1 1 d . . . . .
H4 H -0.015470 0.266327 1.092866 0.055 Uiso 1 1 calc R U . . .
C5 C -0.0380(2) 0.19916(13) 0.98196(17) 0.0441(5) Uani 1 1 d . . . . .
C6 C -0.1475(3) 0.16016(16) 1.0107(2) 0.0615(7) Uani 1 1 d . . . . .
H6AE H -0.119562 0.131242 1.065981 0.074 Uiso 0.550(13) 1 calc R U P A 1
H6AF H -0.205518 0.194846 1.028569 0.074 Uiso 0.550(13) 1 calc R U P A 1
H6BG H -0.130423 0.150011 1.077965 0.074 Uiso 0.450(13) 1 calc R U P A 2
H6BH H -0.218552 0.191499 1.000661 0.074 Uiso 0.450(13) 1 calc R U P A 2
C7 C -0.2113(7) 0.1145(5) 0.9364(7) 0.064(2) Uani 0.550(13) 1 d . . P A 1
H7A H -0.262974 0.143780 0.890826 0.077 Uiso 0.550(13) 1 calc R U P A 1
H7B H -0.264539 0.081919 0.964273 0.077 Uiso 0.550(13) 1 calc R U P A 1
C8 C -0.1221(7) 0.0709(3) 0.8843(5) 0.0555(18) Uani 0.550(13) 1 d . . P A 1
H8A H -0.069178 0.041614 0.929106 0.067 Uiso 0.550(13) 1 calc R U P A 1
H8B H -0.168566 0.039888 0.837819 0.067 Uiso 0.550(13) 1 calc R U P A 1
C9 C -0.0448(2) 0.12193(14) 0.8358(2) 0.0510(6) Uani 1 1 d . . . . .
H9AE H 0.020510 0.095531 0.812307 0.061 Uiso 0.550(13) 1 calc R U P A 1
H9AF H -0.095986 0.143090 0.781799 0.061 Uiso 0.550(13) 1 calc R U P A 1
H9BG H 0.009709 0.080992 0.843032 0.061 Uiso 0.450(13) 1 calc R U P A 2
H9BH H -0.050486 0.138076 0.770771 0.061 Uiso 0.450(13) 1 calc R U P A 2
C10 C 0.0116(2) 0.18034(12) 0.90021(16) 0.0388(5) Uani 1 1 d . . . . .
C11 C 0.17529(19) 0.19241(11) 0.79463(15) 0.0343(4) Uani 1 1 d . . . . .
C12 C 0.2723(2) 0.14238(12) 0.80484(15) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.3212(2) 0.11554(15) 0.90256(17) 0.0473(6) Uani 1 1 d . . . . .
H13E H 0.333681 0.155861 0.945322 0.057 Uiso 1 1 calc R U . . .
H13F H 0.259548 0.085022 0.924041 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4399(3) 0.0749(2) 0.9086(2) 0.0797(11) Uani 1 1 d . . . . .
H14E H 0.507627 0.108555 0.913102 0.096 Uiso 1 1 calc R U . . .
H14F H 0.450530 0.046777 0.966164 0.096 Uiso 1 1 calc R U . . .
C15 C 0.4471(3) 0.0278(2) 0.8287(2) 0.0750(10) Uani 1 1 d . . . . .
H15E H 0.388004 -0.010515 0.830228 0.090 Uiso 1 1 calc R U . . .
H15F H 0.528624 0.006627 0.835853 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4225(2) 0.06348(14) 0.73432(19) 0.0494(6) Uani 1 1 d . . . . .
H16E H 0.402227 0.027365 0.686017 0.059 Uiso 1 1 calc R U . . .
H16F H 0.497475 0.086925 0.722147 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3198(2) 0.11767(12) 0.72537(16) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.2698(2) 0.14345(13) 0.63625(15) 0.0414(5) Uani 1 1 d . . . . .
H18 H 0.300246 0.126513 0.583040 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1766(2) 0.19329(13) 0.62500(16) 0.0421(5) Uani 1 1 d . . . . .
H19 H 0.144885 0.210508 0.565342 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1315(2) 0.21695(12) 0.70493(16) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.3466(3) 0.34747(17) 0.9768(2) 0.0603(7) Uani 1 1 d . . . . .
H21E H 0.430489 0.348972 0.962911 0.072 Uiso 1 1 calc R U . . .
H21F H 0.349062 0.330110 1.041057 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2933(4) 0.42196(18) 0.9700(2) 0.0834(10) Uani 1 1 d . . . . .
H22G H 0.284024 0.437775 0.905488 0.125 Uiso 1 1 calc R U . . .
H22H H 0.347802 0.453603 1.008904 0.125 Uiso 1 1 calc R U . . .
H22I H 0.214263 0.421737 0.991437 0.125 Uiso 1 1 calc R U . . .
C23 C 0.0616(2) 0.33462(12) 0.67712(16) 0.0375(5) Uani 1 1 d . . . . .
C24 C -0.04844(19) 0.38068(11) 0.66424(14) 0.0334(4) Uani 1 1 d . . . . .
C25 C -0.16401(19) 0.35080(12) 0.63387(15) 0.0362(4) Uani 1 1 d . . . . .
H25 H -0.171574 0.301562 0.629257 0.043 Uiso 1 1 calc R U . . .
C26 C -0.26729(19) 0.39278(12) 0.61055(15) 0.0368(5) Uani 1 1 d . . . . .
H26 H -0.343259 0.371467 0.590828 0.044 Uiso 1 1 calc R U . . .
C27 C -0.25908(19) 0.46659(12) 0.61621(14) 0.0351(4) Uani 1 1 d . . . . .
C28 C -0.3638(2) 0.51223(14) 0.58824(15) 0.0416(5) Uani 1 1 d . . . . .
H28 H -0.438853 0.491962 0.562989 0.050 Uiso 1 1 calc R U . . .
C29 C -0.3558(2) 0.58280(15) 0.59768(16) 0.0459(6) Uani 1 1 d . . . . .
H29 H -0.425241 0.610571 0.578793 0.055 Uiso 1 1 calc R U . . .
C30 C -0.2430(2) 0.61664(13) 0.63609(15) 0.0408(5) Uani 1 1 d . . . . .
C31 C -0.2325(3) 0.69050(15) 0.64990(19) 0.0535(7) Uani 1 1 d . . . . .
H31 H -0.300742 0.719330 0.631562 0.064 Uiso 1 1 calc R U . . .
C32 C -0.1233(3) 0.72116(15) 0.6900(2) 0.0560(7) Uani 1 1 d . . . . .
H32 H -0.118700 0.770293 0.697819 0.067 Uiso 1 1 calc R U . . .
C33 C -0.0210(3) 0.68017(13) 0.71851(19) 0.0501(6) Uani 1 1 d . . . . .
H33 H 0.051817 0.701696 0.746274 0.060 Uiso 1 1 calc R U . . .
C34 C -0.0253(2) 0.60592(12) 0.70614(16) 0.0399(5) Uani 1 1 d . . . . .
C35 C 0.0787(2) 0.56109(13) 0.73488(18) 0.0431(5) Uani 1 1 d . . . . .
H35 H 0.151505 0.581377 0.764676 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0742(2) 0.49036(12) 0.72006(17) 0.0390(5) Uani 1 1 d . . . . .
H36 H 0.144720 0.463219 0.737732 0.047 Uiso 1 1 calc R U . . .
C37 C -0.03806(19) 0.45551(11) 0.67721(14) 0.0333(4) Uani 1 1 d . . . . .
C38 C -0.14439(19) 0.49829(11) 0.65194(14) 0.0321(4) Uani 1 1 d . . . . .
C39 C -0.1366(2) 0.57391(12) 0.66400(15) 0.0359(5) Uani 1 1 d . . . . .
O1A O 0.48026(14) 0.73641(8) 0.79636(11) 0.0381(3) Uani 1 1 d . . . . .
O2A O 0.34343(14) 0.65069(9) 0.81588(14) 0.0481(4) Uani 1 1 d . . . . .
O3A O 0.5432(5) 0.8679(3) 0.6501(4) 0.0496(13) Uani 0.456(8) 1 d D . P B 1
C1A C 0.3842(2) 0.79191(14) 0.61758(15) 0.0417(5) Uani 1 1 d . . . . .
C2A C 0.4862(2) 0.82825(19) 0.59343(18) 0.0568(7) Uani 1 1 d D . . . .
C3A C 0.5396(3) 0.8070(2) 0.5155(2) 0.0694(10) Uani 1 1 d . . . . .
H3A H 0.607882 0.830774 0.499357 0.083 Uiso 1 1 calc R U . . .
C4A C 0.4892(3) 0.7496(2) 0.4623(2) 0.0712(10) Uani 1 1 d . . . . .
H4A H 0.525672 0.734987 0.410754 0.085 Uiso 1 1 calc R U . . .
C5A C 0.3869(3) 0.71342(17) 0.48305(18) 0.0591(8) Uani 1 1 d . . . . .
C6A C 0.3354(4) 0.65219(19) 0.4213(2) 0.0852(11) Uani 1 1 d . . . . .
H6AA H 0.403119 0.624244 0.403971 0.102 Uiso 0.618(14) 1 calc R U P C 1
H6AB H 0.288873 0.670870 0.363524 0.102 Uiso 0.618(14) 1 calc R U P C 1
H6AC H 0.387217 0.610754 0.436899 0.102 Uiso 0.382(14) 1 calc R U P C 2
H6AD H 0.339337 0.664269 0.355744 0.102 Uiso 0.382(14) 1 calc R U P C 2
C7A C 0.2518(8) 0.6038(4) 0.4703(5) 0.089(3) Uani 0.618(14) 1 d . . P C 1
H7AA H 0.210810 0.569535 0.425541 0.107 Uiso 0.618(14) 1 calc R U P C 1
H7AB H 0.300212 0.578036 0.521614 0.107 Uiso 0.618(14) 1 calc R U P C 1
C8A C 0.1566(7) 0.6506(4) 0.5086(5) 0.0648(18) Uani 0.618(14) 1 d . . P C 1
H8AA H 0.113146 0.679146 0.457803 0.078 Uiso 0.618(14) 1 calc R U P C 1
H8AB H 0.096711 0.620772 0.533726 0.078 Uiso 0.618(14) 1 calc R U P C 1
C9A C 0.2188(3) 0.69849(14) 0.58540(17) 0.0494(6) Uani 1 1 d . . . . .
H9AA H 0.241489 0.670481 0.642339 0.059 Uiso 0.618(14) 1 calc R U P C 1
H9AB H 0.160314 0.734354 0.599173 0.059 Uiso 0.618(14) 1 calc R U P C 1
H9AC H 0.148049 0.729150 0.567563 0.059 Uiso 0.382(14) 1 calc R U P C 2
H9AD H 0.227797 0.691409 0.653326 0.059 Uiso 0.382(14) 1 calc R U P C 2
C10A C 0.3323(2) 0.73529(14) 0.56143(16) 0.0450(6) Uani 1 1 d . . . . .
C11A C 0.3333(2) 0.81413(12) 0.70540(15) 0.0376(5) Uani 1 1 d . . . . .
C12A C 0.2364(2) 0.86381(13) 0.70242(16) 0.0397(5) Uani 1 1 d . . . . .
C13A C 0.1827(3) 0.89630(15) 0.60870(18) 0.0505(6) Uani 1 1 d . . . . .
H13A H 0.178172 0.860013 0.559988 0.061 Uiso 0.628(12) 1 calc R U P D 1
H13B H 0.237618 0.933430 0.592696 0.061 Uiso 0.628(12) 1 calc R U P D 1
H13C H 0.134504 0.860371 0.571067 0.061 Uiso 0.372(12) 1 calc R U P D 2
H13D H 0.249817 0.910052 0.575116 0.061 Uiso 0.372(12) 1 calc R U P D 2
C14A C 0.0536(5) 0.9281(4) 0.6091(3) 0.0497(14) Uani 0.628(12) 1 d . . P D 1
H14A H 0.028247 0.954523 0.551095 0.060 Uiso 0.628(12) 1 calc R U P D 1
H14B H -0.005882 0.890483 0.613456 0.060 Uiso 0.628(12) 1 calc R U P D 1
C15A C 0.0599(6) 0.9778(4) 0.6946(4) 0.0504(13) Uani 0.628(12) 1 d . . P D 1
H15A H 0.125048 1.012473 0.693170 0.061 Uiso 0.628(12) 1 calc R U P D 1
H15B H -0.017526 1.003124 0.692726 0.061 Uiso 0.628(12) 1 calc R U P D 1
C16A C 0.0850(3) 0.93387(15) 0.78495(19) 0.0517(6) Uani 1 1 d . . . . .
H16A H 0.102728 0.965864 0.838522 0.062 Uiso 0.628(12) 1 calc R U P D 1
H16B H 0.011330 0.907243 0.792595 0.062 Uiso 0.628(12) 1 calc R U P D 1
H16C H 0.028904 0.915562 0.825720 0.062 Uiso 0.372(12) 1 calc R U P D 2
H16D H 0.116592 0.979127 0.810757 0.062 Uiso 0.372(12) 1 calc R U P D 2
C17A C 0.1915(2) 0.88240(12) 0.78585(16) 0.0402(5) Uani 1 1 d . . . . .
C18A C 0.2460(2) 0.85318(13) 0.87173(16) 0.0420(5) Uani 1 1 d . . . . .
H18A H 0.217174 0.866342 0.927334 0.050 Uiso 1 1 calc R U . . .
C19A C 0.3413(2) 0.80534(12) 0.87558(15) 0.0394(5) Uani 1 1 d . . . . .
H19A H 0.377481 0.786517 0.933218 0.047 Uiso 1 1 calc R U . . .
C20A C 0.38278(19) 0.78554(12) 0.79207(15) 0.0353(4) Uani 1 1 d . . . . .
C21A C 0.6382(6) 0.9233(4) 0.6711(5) 0.0518(17) Uani 0.456(8) 1 d D . P B 1
H21A H 0.605486 0.969333 0.685846 0.062 Uiso 0.456(8) 1 calc R U P B 1
H21B H 0.691901 0.927831 0.623179 0.062 Uiso 0.456(8) 1 calc R U P B 1
C22A C 0.6959(6) 0.8809(3) 0.7595(5) 0.0591(19) Uani 0.456(8) 1 d . . P B 1
H22A H 0.694477 0.830959 0.744811 0.089 Uiso 0.456(8) 1 calc R U P B 1
H22B H 0.649483 0.889317 0.810398 0.089 Uiso 0.456(8) 1 calc R U P B 1
H22C H 0.779605 0.895962 0.778039 0.089 Uiso 0.456(8) 1 calc R U P B 1
C23A C 0.44850(19) 0.66769(12) 0.81121(15) 0.0354(4) Uani 1 1 d . . . . .
C24A C 0.55664(19) 0.61915(12) 0.82396(14) 0.0335(4) Uani 1 1 d . . . . .
C25A C 0.6728(2) 0.64683(13) 0.85738(14) 0.0373(5) Uani 1 1 d . . . . .
H25A H 0.682780 0.695846 0.863807 0.045 Uiso 1 1 calc R U . . .
C26A C 0.7733(2) 0.60285(13) 0.88107(15) 0.0402(5) Uani 1 1 d . . . . .
H26A H 0.849877 0.622608 0.903044 0.048 Uiso 1 1 calc R U . . .
C27A C 0.76147(19) 0.52919(13) 0.87253(14) 0.0368(5) Uani 1 1 d . . . . .
C28A C 0.8637(2) 0.48120(15) 0.89926(16) 0.0444(5) Uani 1 1 d . . . . .
H28A H 0.940446 0.499832 0.923474 0.053 Uiso 1 1 calc R U . . .
C29A C 0.8505(2) 0.41046(15) 0.88999(17) 0.0477(6) Uani 1 1 d . . . . .
H29A H 0.918139 0.381099 0.908224 0.057 Uiso 1 1 calc R U . . .
C30A C 0.7346(2) 0.37923(14) 0.85261(16) 0.0430(5) Uani 1 1 d . . . . .
C31A C 0.7191(3) 0.30540(15) 0.84205(19) 0.0534(6) Uani 1 1 d . . . . .
H31A H 0.785348 0.275134 0.860742 0.064 Uiso 1 1 calc R U . . .
C32A C 0.6059(3) 0.27720(15) 0.8039(2) 0.0571(7) Uani 1 1 d . . . . .
H32A H 0.596713 0.228066 0.798755 0.069 Uiso 1 1 calc R U . . .
C33A C 0.5070(3) 0.32042(14) 0.7737(2) 0.0505(6) Uani 1 1 d . . . . .
H33A H 0.432025 0.300530 0.747538 0.061 Uiso 1 1 calc R U . . .
C34A C 0.5189(2) 0.39449(12) 0.78235(17) 0.0409(5) Uani 1 1 d . . . . .
C35A C 0.4192(2) 0.44189(13) 0.74937(19) 0.0451(5) Uani 1 1 d . . . . .
H35A H 0.345938 0.423158 0.717975 0.054 Uiso 1 1 calc R U . . .
C36A C 0.4289(2) 0.51308(13) 0.76273(18) 0.0418(5) Uani 1 1 d . . . . .
H36A H 0.361516 0.541966 0.741781 0.050 Uiso 1 1 calc R U . . .
C37A C 0.54114(18) 0.54510(12) 0.80864(14) 0.0339(4) Uani 1 1 d . . . . .
C38A C 0.64416(19) 0.50003(12) 0.83512(14) 0.0335(4) Uani 1 1 d . . . . .
C39A C 0.6326(2) 0.42461(12) 0.82396(15) 0.0366(5) Uani 1 1 d . . . . .
O3B O 0.5141(4) 0.8990(3) 0.6468(3) 0.0464(10) Uani 0.544(8) 1 d D . P B 2
C21B C 0.6549(5) 0.8973(3) 0.6313(6) 0.0667(19) Uani 0.544(8) 1 d D . P B 2
H21C H 0.688384 0.849410 0.636028 0.080 Uiso 0.544(8) 1 calc R U P B 2
H21D H 0.666797 0.918072 0.571118 0.080 Uiso 0.544(8) 1 calc R U P B 2
C22B C 0.7065(7) 0.9413(5) 0.7105(6) 0.097(3) Uani 0.544(8) 1 d D . P B 2
H22D H 0.758387 0.977167 0.689022 0.145 Uiso 0.544(8) 1 calc R U P B 2
H22E H 0.754311 0.912285 0.757536 0.145 Uiso 0.544(8) 1 calc R U P B 2
H22F H 0.640970 0.963763 0.737366 0.145 Uiso 0.544(8) 1 calc R U P B 2
C8B C 0.1937(14) 0.6250(6) 0.5352(8) 0.068(3) Uani 0.382(14) 1 d . . P C 2
H8BA H 0.254207 0.590494 0.563098 0.082 Uiso 0.382(14) 1 calc R U P C 2
H8BB H 0.112589 0.607916 0.543712 0.082 Uiso 0.382(14) 1 calc R U P C 2
C7B C 0.2010(12) 0.6325(6) 0.4311(7) 0.080(4) Uani 0.382(14) 1 d . . P C 2
H7BA H 0.145192 0.669492 0.403642 0.096 Uiso 0.382(14) 1 calc R U P C 2
H7BB H 0.178079 0.588122 0.398527 0.096 Uiso 0.382(14) 1 calc R U P C 2
C15B C 0.0147(10) 0.9460(7) 0.6874(6) 0.052(2) Uani 0.372(12) 1 d . . P D 2
H15C H -0.033436 0.903917 0.667460 0.062 Uiso 0.372(12) 1 calc R U P D 2
H15D H -0.041841 0.985500 0.689412 0.062 Uiso 0.372(12) 1 calc R U P D 2
C14B C 0.1003(11) 0.9619(6) 0.6171(5) 0.052(2) Uani 0.372(12) 1 d . . P D 2
H14C H 0.151075 1.002887 0.637750 0.062 Uiso 0.372(12) 1 calc R U P D 2
H14D H 0.053053 0.972819 0.555916 0.062 Uiso 0.372(12) 1 calc R U P D 2
C40 C -0.1776(8) 0.0977(5) 0.8547(7) 0.062(3) Uani 0.450(13) 1 d . . P A 2
H40A H -0.238702 0.131890 0.827034 0.075 Uiso 0.450(13) 1 calc R U P A 2
H40B H -0.197659 0.051796 0.825263 0.075 Uiso 0.450(13) 1 calc R U P A 2
C41 C -0.1799(10) 0.0924(6) 0.9595(9) 0.067(3) Uani 0.450(13) 1 d . . P A 2
H41A H -0.261711 0.077945 0.970025 0.081 Uiso 0.450(13) 1 calc R U P A 2
H41B H -0.122461 0.055783 0.985530 0.081 Uiso 0.450(13) 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 0.0181 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
C23 O1 C20 115.89(16) . . ?
C2 O3 C21 119.12(19) . . ?
C2 C1 C10 119.7(2) . . ?
C2 C1 C11 120.22(19) . . ?
C10 C1 C11 120.0(2) . . ?
O3 C2 C1 115.69(19) . . ?
O3 C2 C3 124.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 C10 118.8(2) . . ?
C10 C5 C6 121.6(3) . . ?
C5 C6 H6AE 108.8 . . ?
C5 C6 H6AF 108.8 . . ?
C5 C6 H6BG 108.5 . . ?
C5 C6 H6BH 108.5 . . ?
H6AE C6 H6AF 107.7 . . ?
H6BG C6 H6BH 107.5 . . ?
C7 C6 C5 113.6(4) . . ?
C7 C6 H6AE 108.8 . . ?
C7 C6 H6AF 108.8 . . ?
C41 C6 C5 115.0(4) . . ?
C41 C6 H6BG 108.5 . . ?
C41 C6 H6BH 108.5 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 113.0(6) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 108.8(6) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9AE 109.0 . . ?
C8 C9 H9AF 109.0 . . ?
H9AE C9 H9AF 107.8 . . ?
H9BG C9 H9BH 107.6 . . ?
C10 C9 C8 112.9(3) . . ?
C10 C9 H9AE 109.0 . . ?
C10 C9 H9AF 109.0 . . ?
C10 C9 H9BG 108.7 . . ?
C10 C9 H9BH 108.7 . . ?
C10 C9 C40 114.2(3) . . ?
C40 C9 H9BG 108.7 . . ?
C40 C9 H9BH 108.7 . . ?
C1 C10 C9 119.0(2) . . ?
C5 C10 C1 119.8(2) . . ?
C5 C10 C9 121.2(2) . . ?
C12 C11 C1 120.70(18) . . ?
C20 C11 C1 120.99(19) . . ?
C20 C11 C12 118.24(19) . . ?
C11 C12 C13 118.65(18) . . ?
C17 C12 C11 120.17(19) . . ?
C17 C12 C13 121.17(19) . . ?
C12 C13 H13E 108.7 . . ?
C12 C13 H13F 108.7 . . ?
H13E C13 H13F 107.6 . . ?
C14 C13 C12 114.3(2) . . ?
C14 C13 H13E 108.7 . . ?
C14 C13 H13F 108.7 . . ?
C13 C14 H14E 108.7 . . ?
C13 C14 H14F 108.7 . . ?
H14E C14 H14F 107.6 . . ?
C15 C14 C13 114.2(3) . . ?
C15 C14 H14E 108.7 . . ?
C15 C14 H14F 108.7 . . ?
C14 C15 H15E 108.7 . . ?
C14 C15 H15F 108.7 . . ?
C14 C15 C16 114.3(3) . . ?
H15E C15 H15F 107.6 . . ?
C16 C15 H15E 108.7 . . ?
C16 C15 H15F 108.7 . . ?
C15 C16 H16E 108.7 . . ?
C15 C16 H16F 108.7 . . ?
C15 C16 C17 114.4(2) . . ?
H16E C16 H16F 107.6 . . ?
C17 C16 H16E 108.7 . . ?
C17 C16 H16F 108.7 . . ?
C12 C17 C16 121.2(2) . . ?
C12 C17 C18 118.9(2) . . ?
C18 C17 C16 120.0(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.83(19) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(2) . . ?
C20 C19 H19 121.0 . . ?
C11 C20 O1 117.86(19) . . ?
C11 C20 C19 122.8(2) . . ?
C19 C20 O1 119.3(2) . . ?
O3 C21 H21E 109.2 . . ?
O3 C21 H21F 109.2 . . ?
O3 C21 C22 112.1(3) . . ?
H21E C21 H21F 107.9 . . ?
C22 C21 H21E 109.2 . . ?
C22 C21 H21F 109.2 . . ?
C21 C22 H22G 109.5 . . ?
C21 C22 H22H 109.5 . . ?
C21 C22 H22I 109.5 . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
O1 C23 C24 111.72(18) . . ?
O2 C23 O1 121.6(2) . . ?
O2 C23 C24 126.6(2) . . ?
C25 C24 C23 119.49(19) . . ?
C25 C24 C37 119.36(19) . . ?
C37 C24 C23 121.06(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 122.3(2) . . ?
C26 C27 C38 119.1(2) . . ?
C38 C27 C28 118.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(2) . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 122.9(2) . . ?
C31 C30 C39 118.1(2) . . ?
C39 C30 C29 119.0(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 122.6(2) . . ?
C33 C34 C39 119.1(2) . . ?
C39 C34 C35 118.3(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(2) . . ?
C37 C36 H36 119.3 . . ?
C24 C37 C36 123.33(19) . . ?
C38 C37 C24 118.70(18) . . ?
C38 C37 C36 117.88(19) . . ?
C27 C38 C37 120.44(19) . . ?
C27 C38 C39 119.6(2) . . ?
C37 C38 C39 119.94(19) . . ?
C30 C39 C38 119.6(2) . . ?
C34 C39 C30 120.0(2) . . ?
C34 C39 C38 120.4(2) . . ?
C23A O1A C20A 114.75(16) . . ?
C2A O3A C21A 148.9(5) . . ?
C2A C1A C10A 120.1(2) . . ?
C2A C1A C11A 118.6(2) . . ?
C10A C1A C11A 121.2(2) . . ?
O3A C2A C1A 119.4(3) . . ?
O3A C2A C3A 118.5(4) . . ?
C1A C2A O3B 114.1(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C3A C2A O3B 124.6(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A C2A 118.8(3) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A H4A 118.8 . . ?
C5A C4A C3A 122.5(3) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A C6A 119.8(3) . . ?
C4A C5A C10A 118.7(3) . . ?
C10A C5A C6A 121.5(3) . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C5A C6A H6AC 108.7 . . ?
C5A C6A H6AD 108.7 . . ?
C5A C6A C7A 112.5(3) . . ?
C5A C6A C7B 114.1(3) . . ?
H6AA C6A H6AB 107.8 . . ?
H6AC C6A H6AD 107.6 . . ?
C7A C6A H6AA 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
C7B C6A H6AC 108.7 . . ?
C7B C6A H6AD 108.7 . . ?
C6A C7A H7AA 110.1 . . ?
C6A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A C6A 108.1(6) . . ?
C8A C7A H7AA 110.1 . . ?
C8A C7A H7AB 110.1 . . ?
C7A C8A H8AA 109.6 . . ?
C7A C8A H8AB 109.6 . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A C7A 110.2(6) . . ?
C9A C8A H8AA 109.6 . . ?
C9A C8A H8AB 109.6 . . ?
C8A C9A H9AA 108.7 . . ?
C8A C9A H9AB 108.7 . . ?
C8A C9A C10A 114.3(3) . . ?
H9AA C9A H9AB 107.6 . . ?
H9AC C9A H9AD 107.7 . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
C10A C9A H9AC 108.9 . . ?
C10A C9A H9AD 108.9 . . ?
C10A C9A C8B 113.4(5) . . ?
C8B C9A H9AC 108.9 . . ?
C8B C9A H9AD 108.9 . . ?
C1A C10A C5A 119.6(3) . . ?
C1A C10A C9A 119.9(2) . . ?
C5A C10A C9A 120.6(3) . . ?
C12A C11A C1A 121.87(19) . . ?
C20A C11A C1A 119.5(2) . . ?
C20A C11A C12A 118.6(2) . . ?
C11A C12A C13A 119.3(2) . . ?
C17A C12A C11A 119.8(2) . . ?
C17A C12A C13A 120.9(2) . . ?
C12A C13A H13A 108.9 . . ?
C12A C13A H13B 108.9 . . ?
C12A C13A H13C 108.7 . . ?
C12A C13A H13D 108.7 . . ?
C12A C13A C14A 113.2(2) . . ?
C12A C13A C14B 114.3(3) . . ?
H13A C13A H13B 107.8 . . ?
H13C C13A H13D 107.6 . . ?
C14A C13A H13A 108.9 . . ?
C14A C13A H13B 108.9 . . ?
C14B C13A H13C 108.7 . . ?
C14B C13A H13D 108.7 . . ?
C13A C14A H14A 110.2 . . ?
C13A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
C15A C14A C13A 107.8(5) . . ?
C15A C14A H14A 110.2 . . ?
C15A C14A H14B 110.2 . . ?
C14A C15A H15A 109.8 . . ?
C14A C15A H15B 109.8 . . ?
H15A C15A H15B 108.3 . . ?
C16A C15A C14A 109.2(5) . . ?
C16A C15A H15A 109.8 . . ?
C16A C15A H15B 109.8 . . ?
C15A C16A H16A 108.9 . . ?
C15A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
H16C C16A H16D 107.8 . . ?
C17A C16A C15A 113.4(3) . . ?
C17A C16A H16A 108.9 . . ?
C17A C16A H16B 108.9 . . ?
C17A C16A H16C 108.9 . . ?
C17A C16A H16D 108.9 . . ?
C15B C16A H16C 108.9 . . ?
C15B C16A H16D 108.9 . . ?
C15B C16A C17A 113.2(4) . . ?
C12A C17A C16A 121.3(2) . . ?
C18A C17A C12A 119.4(2) . . ?
C18A C17A C16A 119.3(2) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A C17A 121.2(2) . . ?
C19A C18A H18A 119.4 . . ?
C18A C19A H19A 120.5 . . ?
C18A C19A C20A 118.9(2) . . ?
C20A C19A H19A 120.5 . . ?
C11A C20A O1A 119.28(19) . . ?
C11A C20A C19A 122.0(2) . . ?
C19A C20A O1A 118.73(19) . . ?
O3A C21A H21A 113.7 . . ?
O3A C21A H21B 113.7 . . ?
O3A C21A C22A 89.7(5) . . ?
H21A C21A H21B 110.9 . . ?
C22A C21A H21A 113.7 . . ?
C22A C21A H21B 113.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O1A C23A C24A 112.53(17) . . ?
O2A C23A O1A 121.8(2) . . ?
O2A C23A C24A 125.6(2) . . ?
C25A C24A C23A 119.09(19) . . ?
C25A C24A C37A 120.2(2) . . ?
C37A C24A C23A 120.58(18) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A C24A 121.2(2) . . ?
C26A C25A H25A 119.4 . . ?
C25A C26A H26A 119.6 . . ?
C25A C26A C27A 120.9(2) . . ?
C27A C26A H26A 119.6 . . ?
C26A C27A C28A 122.5(2) . . ?
C26A C27A C38A 118.7(2) . . ?
C38A C27A C28A 118.8(2) . . ?
C27A C28A H28A 119.2 . . ?
C29A C28A C27A 121.6(2) . . ?
C29A C28A H28A 119.2 . . ?
C28A C29A H29A 119.3 . . ?
C28A C29A C30A 121.3(2) . . ?
C30A C29A H29A 119.3 . . ?
C31A C30A C29A 122.2(2) . . ?
C31A C30A C39A 119.0(2) . . ?
C39A C30A C29A 118.8(2) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.5(3) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A C31A 121.2(3) . . ?
C33A C32A H32A 119.4 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0(3) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 122.0(2) . . ?
C33A C34A C39A 119.9(2) . . ?
C39A C34A C35A 118.1(2) . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A C34A 121.8(2) . . ?
C36A C35A H35A 119.1 . . ?
C35A C36A H36A 119.3 . . ?
C35A C36A C37A 121.4(2) . . ?
C37A C36A H36A 119.3 . . ?
C24A C37A C36A 123.8(2) . . ?
C24A C37A C38A 118.21(18) . . ?
C38A C37A C36A 117.8(2) . . ?
C27A C38A C39A 118.8(2) . . ?
C37A C38A C27A 120.7(2) . . ?
C37A C38A C39A 120.53(19) . . ?
C30A C39A C34A 119.3(2) . . ?
C30A C39A C38A 120.7(2) . . ?
C34A C39A C38A 120.0(2) . . ?
C2A O3B C21B 92.3(4) . . ?
O3B C21B H21C 112.0 . . ?
O3B C21B H21D 112.0 . . ?
H21C C21B H21D 109.7 . . ?
C22B C21B O3B 99.0(6) . . ?
C22B C21B H21C 112.0 . . ?
C22B C21B H21D 112.0 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C9A C8B H8BA 109.7 . . ?
C9A C8B H8BB 109.7 . . ?
H8BA C8B H8BB 108.2 . . ?
C7B C8B C9A 109.8(9) . . ?
C7B C8B H8BA 109.7 . . ?
C7B C8B H8BB 109.7 . . ?
C6A C7B H7BA 110.2 . . ?
C6A C7B H7BB 110.2 . . ?
C8B C7B C6A 107.5(10) . . ?
C8B C7B H7BA 110.2 . . ?
C8B C7B H7BB 110.2 . . ?
H7BA C7B H7BB 108.5 . . ?
C16A C15B H15C 109.4 . . ?
C16A C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
C14B C15B C16A 111.3(9) . . ?
C14B C15B H15C 109.4 . . ?
C14B C15B H15D 109.4 . . ?
C13A C14B H14C 109.9 . . ?
C13A C14B H14D 109.9 . . ?
C15B C14B C13A 108.8(8) . . ?
C15B C14B H14C 109.9 . . ?
C15B C14B H14D 109.9 . . ?
H14C C14B H14D 108.3 . . ?
C9 C40 H40A 109.7 . . ?
C9 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C9 109.8(8) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C6 C41 C40 113.4(8) . . ?
C6 C41 H41A 108.9 . . ?
C6 C41 H41B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
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
O1 C20 1.411(3) . ?
O1 C23 1.366(3) . ?
O2 C23 1.202(3) . ?
O3 C2 1.370(3) . ?
O3 C21 1.430(3) . ?
C1 C2 1.399(3) . ?
C1 C10 1.406(3) . ?
C1 C11 1.500(3) . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C5 C6 1.514(3) . ?
C5 C10 1.404(3) . ?
C6 H6AE 0.9700 . ?
C6 H6AF 0.9700 . ?
C6 H6BG 0.9700 . ?
C6 H6BH 0.9700 . ?
C6 C7 1.461(10) . ?
C6 C41 1.485(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.547(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(5) . ?
C9 H9AE 0.9700 . ?
C9 H9AF 0.9700 . ?
C9 H9BG 0.9700 . ?
C9 H9BH 0.9700 . ?
C9 C10 1.506(4) . ?
C9 C40 1.586(7) . ?
C11 C12 1.411(3) . ?
C11 C20 1.380(3) . ?
C12 C13 1.507(3) . ?
C12 C17 1.395(3) . ?
C13 H13E 0.9700 . ?
C13 H13F 0.9700 . ?
C13 C14 1.501(4) . ?
C14 H14E 0.9700 . ?
C14 H14F 0.9700 . ?
C14 C15 1.455(5) . ?
C15 H15E 0.9700 . ?
C15 H15F 0.9700 . ?
C15 C16 1.494(4) . ?
C16 H16E 0.9700 . ?
C16 H16F 0.9700 . ?
C16 C17 1.510(3) . ?
C17 C18 1.397(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C21 H21E 0.9700 . ?
C21 H21F 0.9700 . ?
C21 C22 1.514(5) . ?
C22 H22G 0.9600 . ?
C22 H22H 0.9600 . ?
C22 H22I 0.9600 . ?
C23 C24 1.474(3) . ?
C24 C25 1.396(3) . ?
C24 C37 1.420(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(3) . ?
C27 C28 1.442(3) . ?
C27 C38 1.417(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.334(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.427(4) . ?
C30 C31 1.404(4) . ?
C30 C39 1.424(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.406(3) . ?
C34 C35 1.428(3) . ?
C34 C39 1.414(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.345(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.448(3) . ?
C37 C38 1.418(3) . ?
C38 C39 1.432(3) . ?
O1A C20A 1.407(3) . ?
O1A C23A 1.362(3) . ?
O2A C23A 1.207(3) . ?
O3A C2A 1.205(6) . ?
O3A C21A 1.473(8) . ?
C1A C2A 1.396(4) . ?
C1A C10A 1.402(4) . ?
C1A C11A 1.505(3) . ?
C2A C3A 1.390(4) . ?
C2A O3B 1.540(6) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.385(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.381(5) . ?
C5A C6A 1.508(5) . ?
C5A C10A 1.405(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?
C6A H6AD 0.9700 . ?
C6A C7A 1.531(9) . ?
C6A C7B 1.546(13) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.526(12) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.503(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C9A H9AD 0.9700 . ?
C9A C10A 1.506(4) . ?
C9A C8B 1.562(10) . ?
C11A C12A 1.410(3) . ?
C11A C20A 1.385(3) . ?
C12A C13A 1.510(3) . ?
C12A C17A 1.399(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.538(5) . ?
C13A C14B 1.543(7) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C15A 1.531(9) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.522(6) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.514(3) . ?
C16A C15B 1.507(9) . ?
C17A C18A 1.396(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.373(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.388(3) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.548(10) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.486(3) . ?
C24A C25A 1.394(3) . ?
C24A C37A 1.414(3) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.379(3) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.393(4) . ?
C27A C28A 1.446(3) . ?
C27A C38A 1.428(3) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.341(4) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.431(4) . ?
C30A C31A 1.402(4) . ?
C30A C39A 1.418(3) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.386(4) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.373(4) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.401(3) . ?
C34A C35A 1.435(3) . ?
C34A C39A 1.418(3) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.353(3) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.439(3) . ?
C37A C38A 1.418(3) . ?
C38A C39A 1.429(3) . ?
O3B C21B 1.591(7) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.448(9) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C7B 1.506(17) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C15B C14B 1.502(16) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.504(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
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
O1 C23 C24 C25 -25.4(3) . . . . ?
O1 C23 C24 C37 158.14(19) . . . . ?
O2 C23 C24 C25 151.3(2) . . . . ?
O2 C23 C24 C37 -25.3(4) . . . . ?
O3 C2 C3 C4 -177.8(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C11 C12 C13 -3.3(3) . . . . ?
C1 C11 C12 C17 175.5(2) . . . . ?
C1 C11 C20 O1 1.6(3) . . . . ?
C1 C11 C20 C19 -175.4(2) . . . . ?
C2 O3 C21 C22 -81.7(3) . . . . ?
C2 C1 C10 C5 -0.6(3) . . . . ?
C2 C1 C10 C9 -179.4(2) . . . . ?
C2 C1 C11 C12 83.5(3) . . . . ?
C2 C1 C11 C20 -99.6(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C5 C10 -0.8(3) . . . . ?
C4 C5 C6 C7 168.9(4) . . . . ?
C4 C5 C6 C41 -165.1(6) . . . . ?
C4 C5 C10 C1 1.1(3) . . . . ?
C4 C5 C10 C9 179.9(2) . . . . ?
C5 C6 C7 C8 43.2(8) . . . . ?
C5 C6 C41 C40 -43.9(11) . . . . ?
C6 C5 C10 C1 -176.7(2) . . . . ?
C6 C5 C10 C9 2.0(3) . . . . ?
C6 C7 C8 C9 -62.2(9) . . . . ?
C7 C8 C9 C10 49.0(8) . . . . ?
C8 C9 C10 C1 157.4(4) . . . . ?
C8 C9 C10 C5 -21.3(4) . . . . ?
C9 C40 C41 C6 58.2(12) . . . . ?
C10 C1 C2 O3 178.3(2) . . . . ?
C10 C1 C2 C3 -0.3(3) . . . . ?
C10 C1 C11 C12 -93.3(3) . . . . ?
C10 C1 C11 C20 83.6(3) . . . . ?
C10 C5 C6 C7 -13.2(5) . . . . ?
C10 C5 C6 C41 12.7(6) . . . . ?
C10 C9 C40 C41 -42.4(10) . . . . ?
C11 C1 C2 O3 1.5(3) . . . . ?
C11 C1 C2 C3 -177.1(2) . . . . ?
C11 C1 C10 C5 176.17(19) . . . . ?
C11 C1 C10 C9 -2.6(3) . . . . ?
C11 C12 C13 C14 -167.9(3) . . . . ?
C11 C12 C17 C16 -179.3(2) . . . . ?
C11 C12 C17 C18 0.2(3) . . . . ?
C12 C11 C20 O1 178.57(19) . . . . ?
C12 C11 C20 C19 1.6(3) . . . . ?
C12 C13 C14 C15 -39.8(4) . . . . ?
C12 C17 C18 C19 1.0(3) . . . . ?
C13 C12 C17 C16 -0.4(3) . . . . ?
C13 C12 C17 C18 179.0(2) . . . . ?
C13 C14 C15 C16 54.0(5) . . . . ?
C14 C15 C16 C17 -39.8(4) . . . . ?
C15 C16 C17 C12 13.2(4) . . . . ?
C15 C16 C17 C18 -166.2(3) . . . . ?
C16 C17 C18 C19 -179.5(2) . . . . ?
C17 C12 C13 C14 13.2(4) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 O1 -177.4(2) . . . . ?
C18 C19 C20 C11 -0.5(3) . . . . ?
C20 O1 C23 O2 0.9(3) . . . . ?
C20 O1 C23 C24 177.68(17) . . . . ?
C20 C11 C12 C13 179.7(2) . . . . ?
C20 C11 C12 C17 -1.4(3) . . . . ?
C21 O3 C2 C1 -171.3(2) . . . . ?
C21 O3 C2 C3 7.3(4) . . . . ?
C23 O1 C20 C11 106.6(2) . . . . ?
C23 O1 C20 C19 -76.3(3) . . . . ?
C23 C24 C25 C26 -172.52(19) . . . . ?
C23 C24 C37 C36 -11.8(3) . . . . ?
C23 C24 C37 C38 171.79(18) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C37 C38 C27 1.2(3) . . . . ?
C24 C37 C38 C39 -179.84(19) . . . . ?
C25 C24 C37 C36 171.6(2) . . . . ?
C25 C24 C37 C38 -4.7(3) . . . . ?
C25 C26 C27 C28 177.04(19) . . . . ?
C25 C26 C27 C38 -3.9(3) . . . . ?
C26 C27 C28 C29 177.2(2) . . . . ?
C26 C27 C38 C37 3.1(3) . . . . ?
C26 C27 C38 C39 -175.88(18) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C27 C38 C39 C30 -2.7(3) . . . . ?
C27 C38 C39 C34 175.23(19) . . . . ?
C28 C27 C38 C37 -177.82(18) . . . . ?
C28 C27 C38 C39 3.2(3) . . . . ?
C28 C29 C30 C31 -177.8(2) . . . . ?
C28 C29 C30 C39 0.6(3) . . . . ?
C29 C30 C31 C32 177.9(2) . . . . ?
C29 C30 C39 C34 -177.18(19) . . . . ?
C29 C30 C39 C38 0.8(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C30 C39 C34 1.3(3) . . . . ?
C31 C30 C39 C38 179.3(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C33 C34 C35 -179.9(2) . . . . ?
C32 C33 C34 C39 -0.1(4) . . . . ?
C33 C34 C35 C36 -178.0(2) . . . . ?
C33 C34 C39 C30 -1.0(3) . . . . ?
C33 C34 C39 C38 -178.9(2) . . . . ?
C34 C35 C36 C37 -2.3(4) . . . . ?
C35 C34 C39 C30 178.8(2) . . . . ?
C35 C34 C39 C38 0.8(3) . . . . ?
C35 C36 C37 C24 -177.0(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C36 C37 C38 C27 -175.34(19) . . . . ?
C36 C37 C38 C39 3.6(3) . . . . ?
C37 C24 C25 C26 4.1(3) . . . . ?
C37 C38 C39 C30 178.33(18) . . . . ?
C37 C38 C39 C34 -3.7(3) . . . . ?
C38 C27 C28 C29 -1.9(3) . . . . ?
C39 C30 C31 C32 -0.6(4) . . . . ?
C39 C34 C35 C36 2.2(4) . . . . ?
O1A C23A C24A C25A 25.6(3) . . . . ?
O1A C23A C24A C37A -158.69(18) . . . . ?
O2A C23A C24A C25A -152.3(2) . . . . ?
O2A C23A C24A C37A 23.5(3) . . . . ?
O3A C2A C3A C4A 165.2(4) . . . . ?
C1A C2A C3A C4A 0.4(4) . . . . ?
C1A C2A O3B C21B 156.5(3) . . . . ?
C1A C11A C12A C13A -0.6(3) . . . . ?
C1A C11A C12A C17A 179.5(2) . . . . ?
C1A C11A C20A O1A 0.3(3) . . . . ?
C1A C11A C20A C19A 178.5(2) . . . . ?
C2A O3A C21A C22A -131.8(12) . . . . ?
C2A C1A C10A C5A 2.7(3) . . . . ?
C2A C1A C10A C9A -177.2(2) . . . . ?
C2A C1A C11A C12A 93.3(3) . . . . ?
C2A C1A C11A C20A -86.3(3) . . . . ?
C2A C3A C4A C5A 0.9(4) . . . . ?
C2A O3B C21B C22B -155.7(5) . . . . ?
C3A C2A O3B C21B -35.4(5) . . . . ?
C3A C4A C5A C6A 179.0(3) . . . . ?
C3A C4A C5A C10A -0.4(4) . . . . ?
C4A C5A C6A C7A 161.4(5) . . . . ?
C4A C5A C6A C7B -161.2(6) . . . . ?
C4A C5A C10A C1A -1.4(3) . . . . ?
C4A C5A C10A C9A 178.6(2) . . . . ?
C5A C6A C7A C8A 51.2(8) . . . . ?
C5A C6A C7B C8B -50.0(11) . . . . ?
C6A C5A C10A C1A 179.2(2) . . . . ?
C6A C5A C10A C9A -0.9(4) . . . . ?
C6A C7A C8A C9A -65.7(9) . . . . ?
C7A C8A C9A C10A 46.3(8) . . . . ?
C8A C9A C10A C1A 166.9(5) . . . . ?
C8A C9A C10A C5A -13.0(5) . . . . ?
C9A C8B C7B C6A 65.1(14) . . . . ?
C10A C1A C2A O3A -166.9(4) . . . . ?
C10A C1A C2A C3A -2.2(4) . . . . ?
C10A C1A C2A O3B 166.5(3) . . . . ?
C10A C1A C11A C12A -87.6(3) . . . . ?
C10A C1A C11A C20A 92.7(3) . . . . ?
C10A C5A C6A C7A -19.1(5) . . . . ?
C10A C5A C6A C7B 18.2(7) . . . . ?
C10A C9A C8B C7B -49.0(14) . . . . ?
C11A C1A C2A O3A 12.1(5) . . . . ?
C11A C1A C2A C3A 176.8(2) . . . . ?
C11A C1A C2A O3B -14.5(4) . . . . ?
C11A C1A C10A C5A -176.3(2) . . . . ?
C11A C1A C10A C9A 3.8(3) . . . . ?
C11A C12A C13A C14A 160.3(4) . . . . ?
C11A C12A C13A C14B -166.2(6) . . . . ?
C11A C12A C17A C16A -178.1(2) . . . . ?
C11A C12A C17A C18A 2.1(3) . . . . ?
C12A C11A C20A O1A -179.40(19) . . . . ?
C12A C11A C20A C19A -1.2(3) . . . . ?
C12A C13A C14A C15A 51.2(7) . . . . ?
C12A C13A C14B C15B -45.4(12) . . . . ?
C12A C17A C18A C19A -1.4(3) . . . . ?
C13A C12A C17A C16A 1.9(4) . . . . ?
C13A C12A C17A C18A -177.9(2) . . . . ?
C13A C14A C15A C16A -66.3(7) . . . . ?
C14A C15A C16A C17A 49.1(6) . . . . ?
C15A C16A C17A C12A -16.9(4) . . . . ?
C15A C16A C17A C18A 162.9(4) . . . . ?
C16A C17A C18A C19A 178.9(2) . . . . ?
C16A C15B C14B C13A 63.6(14) . . . . ?
C17A C12A C13A C14A -19.8(5) . . . . ?
C17A C12A C13A C14B 13.7(7) . . . . ?
C17A C16A C15B C14B -48.6(12) . . . . ?
C17A C18A C19A C20A -0.6(3) . . . . ?
C18A C19A C20A O1A -179.86(19) . . . . ?
C18A C19A C20A C11A 1.9(3) . . . . ?
C20A O1A C23A O2A 3.2(3) . . . . ?
C20A O1A C23A C24A -174.72(16) . . . . ?
C20A C11A C12A C13A 179.1(2) . . . . ?
C20A C11A C12A C17A -0.8(3) . . . . ?
C21A O3A C2A C1A -169.6(12) . . . . ?
C21A O3A C2A C3A 25.5(15) . . . . ?
C23A O1A C20A C11A -106.6(2) . . . . ?
C23A O1A C20A C19A 75.1(2) . . . . ?
C23A C24A C25A C26A 172.17(18) . . . . ?
C23A C24A C37A C36A 12.9(3) . . . . ?
C23A C24A C37A C38A -170.83(17) . . . . ?
C24A C25A C26A C27A -0.2(3) . . . . ?
C24A C37A C38A C27A -2.6(3) . . . . ?
C24A C37A C38A C39A 178.02(18) . . . . ?
C25A C24A C37A C36A -171.4(2) . . . . ?
C25A C24A C37A C38A 4.9(3) . . . . ?
C25A C26A C27A C28A -178.13(19) . . . . ?
C25A C26A C27A C38A 2.5(3) . . . . ?
C26A C27A C28A C29A -179.6(2) . . . . ?
C26A C27A C38A C37A -1.0(3) . . . . ?
C26A C27A C38A C39A 178.37(19) . . . . ?
C27A C28A C29A C30A 0.4(4) . . . . ?
C27A C38A C39A C30A 2.2(3) . . . . ?
C27A C38A C39A C34A -176.67(19) . . . . ?
C28A C27A C38A C37A 179.53(18) . . . . ?
C28A C27A C38A C39A -1.1(3) . . . . ?
C28A C29A C30A C31A 179.8(2) . . . . ?
C28A C29A C30A C39A 0.8(3) . . . . ?
C29A C30A C31A C32A -178.8(2) . . . . ?
C29A C30A C39A C34A 176.8(2) . . . . ?
C29A C30A C39A C38A -2.1(3) . . . . ?
C30A C31A C32A C33A 1.4(4) . . . . ?
C31A C30A C39A C34A -2.2(3) . . . . ?
C31A C30A C39A C38A 178.9(2) . . . . ?
C31A C32A C33A C34A -0.9(4) . . . . ?
C32A C33A C34A C35A 178.2(2) . . . . ?
C32A C33A C34A C39A -1.2(4) . . . . ?
C33A C34A C35A C36A 176.1(2) . . . . ?
C33A C34A C39A C30A 2.7(3) . . . . ?
C33A C34A C39A C38A -178.4(2) . . . . ?
C34A C35A C36A C37A 1.6(4) . . . . ?
C35A C34A C39A C30A -176.7(2) . . . . ?
C35A C34A C39A C38A 2.2(3) . . . . ?
C35A C36A C37A C24A 179.6(2) . . . . ?
C35A C36A C37A C38A 3.3(3) . . . . ?
C36A C37A C38A C27A 173.91(19) . . . . ?
C36A C37A C38A C39A -5.5(3) . . . . ?
C37A C24A C25A C26A -3.6(3) . . . . ?
C37A C38A C39A C30A -178.36(18) . . . . ?
C37A C38A C39A C34A 2.7(3) . . . . ?
C38A C27A C28A C29A -0.2(3) . . . . ?
C39A C30A C31A C32A 0.1(4) . . . . ?
C39A C34A C35A C36A -4.4(4) . . . . ?
O3B C2A C3A C4A -167.0(3) . . . . ?
C8B C9A C10A C1A -164.1(7) . . . . ?
C8B C9A C10A C5A 16.0(7) . . . . ?
C15B C16A C17A C12A 15.3(7) . . . . ?
C15B C16A C17A C18A -164.9(6) . . . . ?
C40 C9 C10 C1 -167.8(5) . . . . ?
C40 C9 C10 C5 13.4(5) . . . . ?
