#------------------------------------------------------------------------------
#$Date: 2021-11-23 01:15:38 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565345.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_1565345
loop_
_publ_author_name
'Zhao, Yong-Ye'
'xiao, hongyan'
'Tung, Chen-Ho'
'Wu, Li-Zhu'
'Cong, Huan'
_publ_section_title
;
 Adsorptive Separation of Cyclohexanol and Cyclohexanone by Nonporous
 Adaptive Crystals of RhombicArene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04728K
_journal_year                    2021
_chemical_formula_moiety         'C74 H76 O12, C6 H10 O, C4 H10 O'
_chemical_formula_sum            'C84 H96 O14'
_chemical_formula_weight         1329.60
_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             2021-02-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.71520(10)
_cell_length_b                   15.94590(10)
_cell_length_c                   18.62990(10)
_cell_measurement_reflns_used    42503
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      74.9940
_cell_measurement_theta_min      2.4160
_cell_volume                     3958.28(5)
_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      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -5.00   0.50    0.20    --  -47.20 103.00  92.00  154
  2  ω      5.00  70.00   0.50    0.20    --   47.20-103.00  -9.00  130
  3  ω   -153.00-126.00   0.50    0.80    --  -99.00-103.00  -9.00   54
  4  ω    -90.00 -65.00   0.50    0.80    --  -99.00 103.00  92.00   50
  5  ω    105.00 132.00   0.50    0.80    --  103.25 103.00  92.00   54
  6  ω     67.00 102.00   0.50    0.80    --  103.25-103.00  -9.00   70
  7  ω   -103.00 -72.00   0.50    0.20    --  -47.20 -77.00 -60.00   62
  8  ω    -40.00  26.00   0.50    0.20    --  -47.20  38.00 -30.00  132
  9  ω   -120.00 -82.00   0.50    0.20    --  -47.20-125.00 120.00   76
 10  ω   -107.00 -74.00   0.50    0.20    --  -47.20-125.00 150.00   66
 11  ω     13.00  46.00   0.50    0.20    --   47.20 -38.00 -30.00   66
 12  ω    -19.00  29.00   0.50    0.20    --   47.20 -19.00  60.00   96
 13  ω    -24.00  47.00   0.50    0.20    --   47.20 -38.00  30.00  142
 14  ω    -51.00 -26.00   0.50    0.80    --  -99.00 125.00-120.00   50
 15  ω   -118.00 -89.00   0.50    0.80    --  -99.00 -49.00 -97.80   58
 16  ω   -108.00 -68.00   0.50    0.80    --  -99.00 112.00 -47.28   80
 17  ω   -112.00 -74.00   0.50    0.80    --  -99.00 125.00-120.00   76
 18  ω    -65.00 -39.00   0.50    0.80    --  -99.00  61.00-120.00   52
 19  ω   -167.00-122.00   0.50    0.80    --  -99.00 -49.00 -97.80   90
 20  ω   -112.00 -42.00   0.50    0.80    --  -99.00 125.00  60.00  140
 21  ω   -167.00 -86.00   0.50    0.80    --  -99.00 -54.00-108.91  162
 22  ω   -111.00 -58.00   0.50    0.80    --  -99.00 125.00  90.00  106
 23  ω   -167.00 -91.00   0.50    0.80    --  -99.00 -94.00 -30.00  152
 24  ω   -126.00 -76.00   0.50    0.80    --  -99.00 144.00  -1.02  100
 25  ω   -112.00 -80.00   0.50    0.80    --  -99.00 -77.00  60.00   64
 26  ω    -59.00 -32.00   0.50    0.80    --  -99.00 112.00 -47.28   54
 27  ω   -104.00 -38.00   0.50    0.80    --  -99.00 125.00 120.00  132
 28  ω    -58.00 -26.00   0.50    0.80    --  -99.00  61.00  90.00   64
 29  ω   -156.00 -80.00   0.50    0.80    --  -99.00 -67.00  31.14  152
 30  ω    -68.00 -27.00   0.50    0.80    --  -99.00  61.00 -90.00   82
 31  ω     37.00  85.00   0.50    0.80    --  103.25-125.00  60.00   96
 32  ω     98.00 165.00   0.50    0.80    --  103.25  15.00 150.00  134
 33  ω     31.00 102.00   0.50    0.80    --  103.25-125.00-180.00  142
 34  ω     55.00 111.00   0.50    0.80    --  103.25-125.00   0.00  112
 35  ω    127.00 168.00   0.50    0.80    --  103.25  45.00  30.00   82
 36  ω    143.00 169.00   0.50    0.80    --  103.25  45.00-180.00   52
 37  ω     47.00  74.00   0.50    0.80    --  103.25 -61.00  30.00   54
 38  ω     57.00  83.00   0.50    0.80    --  103.25 -94.00 -90.00   52
 39  ω     31.00  70.00   0.50    0.80    --  103.25 -61.00 -30.00   78
 40  ω     90.00 164.00   0.50    0.80    --  103.25  15.00   0.00  148
 41  ω    132.00 157.00   0.50    0.80    --  103.25  45.00-150.00   50
 42  ω     31.00  74.00   0.50    0.80    --  103.25 -61.00 -90.00   86
 43  ω     41.00  75.00   0.50    0.80    --  103.25 -61.00   0.00   68
 44  ω     92.00 169.00   0.50    0.80    --  103.25  45.00  60.00  154
 45  ω     92.00 124.00   0.50    0.80    --  103.25  45.00-180.00   64
;
_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      -0.0630981000
_diffrn_orient_matrix_UB_12      0.0696083000
_diffrn_orient_matrix_UB_13      -0.0464203000
_diffrn_orient_matrix_UB_21      0.0890205000
_diffrn_orient_matrix_UB_22      0.0611108000
_diffrn_orient_matrix_UB_23      0.0223663000
_diffrn_orient_matrix_UB_31      0.0381004000
_diffrn_orient_matrix_UB_32      -0.0274616000
_diffrn_orient_matrix_UB_33      -0.0678017000
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57056
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.374
_diffrn_reflns_theta_min         2.441
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84128
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 6737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         15673
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+0.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                15007
_reflns_number_total             15673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04728k2.cif
_cod_data_source_block           tx5125_sq
_cod_database_code               1565345
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_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 100.00
_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, All O(H) groups
2. Restrained distances
 C51A-C50A = C51-C50 = C52-C51 = C52-C51A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C51A \\sim C50A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H49C)=Sof(H49D)=Sof(H52C)=Sof(H52D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=1-FVAR(1)
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H52A)=Sof(H52B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C28(H28A,H28B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C49(H49A,H49B), C49(H49C,H49D),
  C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D), C65(H65A,
 H65B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C51A(H51C,H51D), C50A(H50C,
 H50D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C22(H22), C25(H25), C31(H31), C34(H34), C38(H38), C54(H54),
 C58(H58), C61(H61), C67(H67), C70(H70)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O7(H7), O8(H8)
;
_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 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.535
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 0.39891(15) 0.67671(14) 0.15481(12) 0.0529(5) Uani 1 1 d . . . . .
H1 H 0.378981 0.654437 0.114308 0.079 Uiso 1 1 calc R U . . .
O2 O 0.49997(16) 0.73293(12) 0.34116(10) 0.0484(4) Uani 1 1 d . . . . .
H2 H 0.505573 0.738127 0.385741 0.073 Uiso 1 1 calc R U . . .
O3 O 0.48944(14) 0.80233(13) 0.47377(10) 0.0461(4) Uani 1 1 d . . . . .
O4 O 0.09197(15) 0.70951(15) 0.43609(13) 0.0554(5) Uani 1 1 d . . . . .
O5 O 0.38701(14) 0.56593(11) 0.60492(10) 0.0445(4) Uani 1 1 d . . . . .
O6 O 0.02502(15) 0.42860(14) 0.45734(13) 0.0585(5) Uani 1 1 d . . . . .
O7 O 0.12972(18) 0.35182(13) 0.36227(10) 0.0516(5) Uani 1 1 d . . . . .
H7 H 0.092547 0.383627 0.377899 0.077 Uiso 1 1 calc R U . . .
O8 O 0.31222(16) 0.25365(16) 0.30624(10) 0.0564(5) Uani 1 1 d . . . . .
H8 H 0.354960 0.246586 0.282619 0.085 Uiso 1 1 calc R U . . .
O9 O 0.23126(17) 0.36746(14) -0.02516(11) 0.0555(5) Uani 1 1 d . . . . .
O10 O 0.40804(17) 0.16950(19) 0.21327(13) 0.0682(7) Uani 1 1 d . . . . .
O11 O 0.60882(16) 0.34922(12) 0.10743(13) 0.0552(5) Uani 1 1 d . . . . .
O12 O 0.40611(17) 0.64176(13) 0.00910(12) 0.0562(5) Uani 1 1 d . . . . .
C1 C 0.4965(2) 0.70057(15) 0.16346(14) 0.0399(5) Uani 1 1 d . . . . .
C2 C 0.56408(19) 0.65312(14) 0.13449(13) 0.0383(5) Uani 1 1 d . . . . .
C3 C 0.66290(19) 0.68006(16) 0.14788(14) 0.0410(5) Uani 1 1 d . . . . .
H3 H 0.708456 0.648830 0.129066 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6964(2) 0.75205(16) 0.18839(14) 0.0436(5) Uani 1 1 d . . . . .
C5 C 0.8052(2) 0.7782(2) 0.19904(18) 0.0564(7) Uani 1 1 d . . . . .
H5A H 0.846315 0.742278 0.236245 0.068 Uiso 1 1 calc R U . . .
H5B H 0.825270 0.768823 0.153126 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8269(3) 0.8677(3) 0.2218(3) 0.0769(11) Uani 1 1 d . . . . .
H6A H 0.898843 0.876737 0.236647 0.092 Uiso 1 1 calc R U . . .
H6B H 0.799254 0.904739 0.180727 0.092 Uiso 1 1 calc R U . . .
C7 C 0.7813(4) 0.8853(3) 0.2835(2) 0.0879(14) Uani 1 1 d . . . . .
H7A H 0.799384 0.941681 0.301359 0.105 Uiso 1 1 calc R U . . .
H7B H 0.808257 0.846660 0.323498 0.105 Uiso 1 1 calc R U . . .
C8 C 0.6627(3) 0.8773(2) 0.26176(18) 0.0638(9) Uani 1 1 d . . . . .
H8A H 0.637773 0.876497 0.306334 0.077 Uiso 1 1 calc R U . . .
H8B H 0.634247 0.925787 0.232870 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6290(2) 0.79834(16) 0.21759(13) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.5284(2) 0.77278(15) 0.20467(13) 0.0420(5) Uani 1 1 d . . . . .
C11 C 0.4530(2) 0.81875(16) 0.23576(14) 0.0444(6) Uani 1 1 d . . . . .
C12 C 0.3929(3) 0.88087(18) 0.19536(15) 0.0546(7) Uani 1 1 d . . . . .
C13 C 0.4067(4) 0.9049(2) 0.11913(18) 0.0745(12) Uani 1 1 d . . . . .
H13A H 0.379600 0.860526 0.084520 0.089 Uiso 1 1 calc R U . . .
H13B H 0.477850 0.909347 0.121364 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3558(6) 0.9875(3) 0.0902(3) 0.122(3) Uani 1 1 d . . . . .
H14A H 0.396016 1.033796 0.114820 0.146 Uiso 1 1 calc R U . . .
H14B H 0.352142 0.991929 0.037744 0.146 Uiso 1 1 calc R U . . .
C15 C 0.2544(5) 0.9938(4) 0.1025(3) 0.116(2) Uani 1 1 d . . . . .
H15A H 0.213482 0.948820 0.076037 0.139 Uiso 1 1 calc R U . . .
H15B H 0.224748 1.046520 0.082371 0.139 Uiso 1 1 calc R U . . .
C16 C 0.2527(4) 0.9890(3) 0.1832(2) 0.0820(13) Uani 1 1 d . . . . .
H16A H 0.184140 0.980348 0.187170 0.098 Uiso 1 1 calc R U . . .
H16B H 0.275699 1.041953 0.206807 0.098 Uiso 1 1 calc R U . . .
C17 C 0.3179(3) 0.91894(19) 0.22351(16) 0.0572(8) Uani 1 1 d . . . . .
C18 C 0.3017(2) 0.89066(16) 0.29031(15) 0.0475(6) Uani 1 1 d . . . . .
H18 H 0.250591 0.915067 0.308230 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3588(2) 0.82732(15) 0.33145(13) 0.0403(5) Uani 1 1 d . . . . .
C20 C 0.32664(19) 0.79108(14) 0.39618(13) 0.0379(5) Uani 1 1 d . . . . .
C21 C 0.39059(19) 0.77772(15) 0.46545(13) 0.0379(5) Uani 1 1 d . . . . .
C22 C 0.35476(19) 0.74137(15) 0.52209(13) 0.0369(5) Uani 1 1 d . . . . .
H22 H 0.398520 0.732856 0.567928 0.044 Uiso 1 1 calc R U . . .
C23 C 0.25550(19) 0.71768(14) 0.51157(14) 0.0378(5) Uani 1 1 d . . . . .
C24 C 0.19046(19) 0.73268(16) 0.44249(15) 0.0422(5) Uani 1 1 d . . . . .
C25 C 0.2260(2) 0.76879(16) 0.38634(14) 0.0432(5) Uani 1 1 d . . . . .
H25 H 0.181854 0.778470 0.340884 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5551(2) 0.7899(2) 0.54535(15) 0.0536(7) Uani 1 1 d . . . . .
H26A H 0.620524 0.811489 0.545470 0.080 Uiso 1 1 calc R U . . .
H26B H 0.559952 0.731121 0.556628 0.080 Uiso 1 1 calc R U . . .
H26C H 0.528856 0.818921 0.581839 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0253(3) 0.7191(4) 0.3657(3) 0.0890(14) Uani 1 1 d . . . . .
H27A H 0.040294 0.677805 0.332370 0.133 Uiso 1 1 calc R U . . .
H27B H 0.032997 0.774178 0.346884 0.133 Uiso 1 1 calc R U . . .
H27C H -0.042543 0.711911 0.370056 0.133 Uiso 1 1 calc R U . . .
C28 C 0.2204(2) 0.67120(15) 0.57164(14) 0.0400(5) Uani 1 1 d . . . . .
H28A H 0.155109 0.692145 0.574731 0.048 Uiso 1 1 calc R U . . .
H28B H 0.267062 0.680901 0.618865 0.048 Uiso 1 1 calc R U . . .
C29 C 0.21351(19) 0.57795(15) 0.55521(14) 0.0382(5) Uani 1 1 d . . . . .
C30 C 0.29966(19) 0.52695(15) 0.57039(13) 0.0369(5) Uani 1 1 d . . . . .
C31 C 0.29317(19) 0.44258(15) 0.55037(12) 0.0375(5) Uani 1 1 d . . . . .
H31 H 0.350562 0.409416 0.561410 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2022(2) 0.40730(15) 0.51416(13) 0.0393(5) Uani 1 1 d . . . . .
C33 C 0.1170(2) 0.45772(17) 0.49937(15) 0.0434(5) Uani 1 1 d . . . . .
C34 C 0.1223(2) 0.54150(16) 0.52007(16) 0.0435(5) Uani 1 1 d . . . . .
H34 H 0.064133 0.573767 0.510385 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4782(2) 0.5195(2) 0.6122(2) 0.0579(7) Uani 1 1 d . . . . .
H35A H 0.485827 0.503815 0.564058 0.087 Uiso 1 1 calc R U . . .
H35B H 0.475747 0.469961 0.640971 0.087 Uiso 1 1 calc R U . . .
H35C H 0.534012 0.553599 0.636321 0.087 Uiso 1 1 calc R U . . .
C36 C -0.0274(3) 0.3730(3) 0.4941(3) 0.0840(12) Uani 1 1 d . . . . .
H36A H -0.087953 0.354671 0.460452 0.126 Uiso 1 1 calc R U . . .
H36B H -0.043872 0.401269 0.535198 0.126 Uiso 1 1 calc R U . . .
H36C H 0.014100 0.325255 0.511719 0.126 Uiso 1 1 calc R U . . .
C37 C 0.20233(19) 0.31781(15) 0.49044(14) 0.0384(5) Uani 1 1 d . . . . .
C38 C 0.2419(2) 0.25575(16) 0.54151(14) 0.0420(5) Uani 1 1 d . . . . .
H38 H 0.262154 0.269947 0.591242 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2521(2) 0.17228(16) 0.52033(14) 0.0422(5) Uani 1 1 d . . . . .
C40 C 0.2931(3) 0.10777(18) 0.57919(17) 0.0540(7) Uani 1 1 d . . . . .
H40A H 0.265978 0.118279 0.621930 0.065 Uiso 1 1 calc R U . . .
H40B H 0.365491 0.113461 0.594514 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2671(4) 0.0191(2) 0.5521(2) 0.0767(11) Uani 1 1 d . . . . .
H41A H 0.302812 -0.020648 0.588385 0.092 Uiso 1 1 calc R U . . .
H41B H 0.195717 0.009613 0.545600 0.092 Uiso 1 1 calc R U . . .
C42 C 0.2960(4) 0.0063(2) 0.4797(2) 0.0751(11) Uani 1 1 d . . . . .
H42A H 0.367382 0.016568 0.486727 0.090 Uiso 1 1 calc R U . . .
H42B H 0.283224 -0.051551 0.464244 0.090 Uiso 1 1 calc R U . . .
C43 C 0.2391(3) 0.06320(18) 0.41975(17) 0.0562(7) Uani 1 1 d . . . . .
H43A H 0.173424 0.039131 0.399456 0.067 Uiso 1 1 calc R U . . .
H43B H 0.274314 0.065520 0.380352 0.067 Uiso 1 1 calc R U . . .
C44 C 0.2258(2) 0.15165(16) 0.44528(15) 0.0426(5) Uani 1 1 d . . . . .
C45 C 0.1851(2) 0.21374(15) 0.39330(13) 0.0387(5) Uani 1 1 d . . . . .
C46 C 0.1708(2) 0.29480(15) 0.41601(14) 0.0402(5) Uani 1 1 d . . . . .
C47 C 0.1571(2) 0.19587(15) 0.31201(13) 0.0399(5) Uani 1 1 d . . . . .
C48 C 0.0636(2) 0.16268(16) 0.27850(14) 0.0419(5) Uani 1 1 d . . . . .
C49 C -0.0117(2) 0.1453(2) 0.32437(18) 0.0534(7) Uani 1 1 d . . . . .
H49A H 0.023788 0.123374 0.371937 0.064 Uiso 0.778(12) 1 calc R U P A 1
H49B H -0.042448 0.197957 0.333180 0.064 Uiso 0.778(12) 1 calc R U P A 1
H49C H -0.011756 0.191572 0.358208 0.064 Uiso 0.222(12) 1 calc R U P A 2
H49D H 0.007540 0.094915 0.353375 0.064 Uiso 0.222(12) 1 calc R U P A 2
C50 C -0.0916(4) 0.0860(4) 0.2907(3) 0.0657(17) Uani 0.778(12) 1 d D U P A 1
H50A H -0.143892 0.086955 0.317825 0.079 Uiso 0.778(12) 1 calc R U P A 1
H50B H -0.064394 0.029623 0.293395 0.079 Uiso 0.778(12) 1 calc R U P A 1
C51 C -0.1357(4) 0.1089(5) 0.2112(3) 0.0657(16) Uani 0.778(12) 1 d D U P A 1
H51A H -0.165065 0.164387 0.209253 0.079 Uiso 0.778(12) 1 calc R U P A 1
H51B H -0.189134 0.069731 0.190520 0.079 Uiso 0.778(12) 1 calc R U P A 1
C52 C -0.0591(3) 0.1080(3) 0.16353(19) 0.0628(8) Uani 1 1 d D . . . .
H52A H -0.046539 0.050497 0.151405 0.075 Uiso 0.778(12) 1 calc R U P A 1
H52B H -0.086790 0.137474 0.117668 0.075 Uiso 0.778(12) 1 calc R U P A 1
H52C H -0.098803 0.149793 0.131573 0.075 Uiso 0.222(12) 1 calc R U P A 2
H52D H -0.044093 0.063953 0.131908 0.075 Uiso 0.222(12) 1 calc R U P A 2
C53 C 0.0388(2) 0.14850(16) 0.20169(15) 0.0440(5) Uani 1 1 d . . . . .
C54 C 0.1063(2) 0.17130(16) 0.16102(14) 0.0405(5) Uani 1 1 d . . . . .
H54 H 0.088905 0.162569 0.110225 0.049 Uiso 1 1 calc R U . . .
C55 C 0.19982(19) 0.20690(15) 0.19241(13) 0.0380(5) Uani 1 1 d . . . . .
C56 C 0.22470(19) 0.21805(16) 0.26970(14) 0.0408(5) Uani 1 1 d . . . . .
C57 C 0.26307(19) 0.23625(16) 0.14303(13) 0.0388(5) Uani 1 1 d . . . . .
C58 C 0.2182(2) 0.28643(16) 0.08254(13) 0.0402(5) Uani 1 1 d . . . . .
H58 H 0.150644 0.300263 0.074956 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2725(2) 0.31595(16) 0.03367(13) 0.0416(5) Uani 1 1 d . . . . .
C60 C 0.3731(2) 0.29439(16) 0.04261(13) 0.0407(5) Uani 1 1 d . . . . .
C61 C 0.4172(2) 0.24380(18) 0.10127(15) 0.0450(5) Uani 1 1 d . . . . .
H61 H 0.483722 0.227634 0.106932 0.054 Uiso 1 1 calc R U . . .
C62 C 0.3651(2) 0.21647(19) 0.15191(15) 0.0465(6) Uani 1 1 d . . . . .
C63 C 0.1347(4) 0.3979(4) -0.0296(3) 0.109(2) Uani 1 1 d . . . . .
H63A H 0.113499 0.431089 -0.073567 0.163 Uiso 1 1 calc R U . . .
H63B H 0.134654 0.431938 0.012898 0.163 Uiso 1 1 calc R U . . .
H63C H 0.089323 0.351705 -0.031256 0.163 Uiso 1 1 calc R U . . .
C64 C 0.5152(4) 0.1590(6) 0.2287(3) 0.141(3) Uani 1 1 d . . . . .
H64A H 0.532122 0.123760 0.191739 0.212 Uiso 1 1 calc R U . . .
H64B H 0.538411 0.133591 0.276442 0.212 Uiso 1 1 calc R U . . .
H64C H 0.546571 0.212813 0.228380 0.212 Uiso 1 1 calc R U . . .
C65 C 0.4365(2) 0.33219(16) -0.00592(14) 0.0432(5) Uani 1 1 d . . . . .
H65A H 0.492397 0.295405 -0.007140 0.052 Uiso 1 1 calc R U . . .
H65B H 0.396381 0.338837 -0.055994 0.052 Uiso 1 1 calc R U . . .
C66 C 0.4752(2) 0.41699(16) 0.02563(13) 0.0399(5) Uani 1 1 d . . . . .
C67 C 0.4246(2) 0.48987(17) -0.00055(14) 0.0436(5) Uani 1 1 d . . . . .
H67 H 0.370146 0.487277 -0.041178 0.052 Uiso 1 1 calc R U . . .
C68 C 0.4535(2) 0.56730(16) 0.03266(14) 0.0411(5) Uani 1 1 d . . . . .
C69 C 0.53382(19) 0.57272(15) 0.09434(14) 0.0391(5) Uani 1 1 d . . . . .
C70 C 0.58736(19) 0.49996(16) 0.11884(15) 0.0411(5) Uani 1 1 d . . . . .
H70 H 0.643168 0.502805 0.158460 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5589(2) 0.42279(16) 0.08507(15) 0.0433(5) Uani 1 1 d . . . . .
C72 C 0.3271(3) 0.6406(2) -0.0550(2) 0.0653(8) Uani 1 1 d . . . . .
H72A H 0.351827 0.620584 -0.095975 0.098 Uiso 1 1 calc R U . . .
H72B H 0.300929 0.696231 -0.065316 0.098 Uiso 1 1 calc R U . . .
H72C H 0.274883 0.604041 -0.047337 0.098 Uiso 1 1 calc R U . . .
C73 C 0.6774(3) 0.3493(2) 0.1778(2) 0.0686(9) Uani 1 1 d . . . . .
H73A H 0.731611 0.387134 0.177097 0.103 Uiso 1 1 calc R U . . .
H73B H 0.703583 0.293714 0.189097 0.103 Uiso 1 1 calc R U . . .
H73C H 0.643470 0.366946 0.214711 0.103 Uiso 1 1 calc R U . . .
C91 C 0.4379(2) 0.79424(15) 0.30432(13) 0.0405(5) Uani 1 1 d . . . . .
O13 O 0.4919(4) 0.3763(3) 0.2897(3) 0.1169(13) Uani 1 1 d . . . . .
C74 C 0.4388(4) 0.4389(3) 0.2814(3) 0.0811(11) Uani 1 1 d . . . . .
C75 C 0.3629(4) 0.4559(3) 0.2122(3) 0.0856(12) Uani 1 1 d . . . . .
H75A H 0.358161 0.407827 0.179653 0.103 Uiso 1 1 calc R U . . .
H75B H 0.384094 0.503719 0.187547 0.103 Uiso 1 1 calc R U . . .
C76 C 0.2623(5) 0.4734(4) 0.2264(4) 0.1083(18) Uani 1 1 d . . . . .
H76A H 0.236188 0.422496 0.243467 0.130 Uiso 1 1 calc R U . . .
H76B H 0.216445 0.490265 0.180621 0.130 Uiso 1 1 calc R U . . .
C77 C 0.2673(6) 0.5417(5) 0.2835(5) 0.129(2) Uani 1 1 d . . . . .
H77A H 0.285511 0.594184 0.263887 0.154 Uiso 1 1 calc R U . . .
H77B H 0.201445 0.548722 0.293477 0.154 Uiso 1 1 calc R U . . .
C78 C 0.3421(7) 0.5220(5) 0.3545(4) 0.130(3) Uani 1 1 d . . . . .
H78A H 0.319002 0.473902 0.377733 0.156 Uiso 1 1 calc R U . . .
H78B H 0.347068 0.569287 0.387861 0.156 Uiso 1 1 calc R U . . .
C79 C 0.4441(6) 0.5033(4) 0.3412(4) 0.121(2) Uani 1 1 d . . . . .
H79A H 0.472889 0.554653 0.327328 0.145 Uiso 1 1 calc R U . . .
H79B H 0.487883 0.483042 0.386678 0.145 Uiso 1 1 calc R U . . .
O14 O -0.0933(2) 0.4430(2) 0.1895(2) 0.0929(9) Uani 1 1 d . . . . .
C80 C -0.1305(6) 0.5303(5) 0.2834(4) 0.129(2) Uani 1 1 d . . . . .
H80A H -0.125778 0.579926 0.255221 0.193 Uiso 1 1 calc R U . . .
H80B H -0.109645 0.542980 0.335158 0.193 Uiso 1 1 calc R U . . .
H80C H -0.198696 0.510886 0.271976 0.193 Uiso 1 1 calc R U . . .
C81 C -0.0637(4) 0.4631(4) 0.2643(3) 0.1067(17) Uani 1 1 d . . . . .
H81A H 0.005260 0.482652 0.275950 0.128 Uiso 1 1 calc R U . . .
H81B H -0.067080 0.413461 0.293694 0.128 Uiso 1 1 calc R U . . .
C82 C -0.0388(5) 0.3749(4) 0.1709(4) 0.1143(19) Uani 1 1 d . . . . .
H82A H -0.043183 0.327289 0.202321 0.137 Uiso 1 1 calc R U . . .
H82B H 0.031354 0.390083 0.177910 0.137 Uiso 1 1 calc R U . . .
C83 C -0.0816(6) 0.3529(5) 0.0927(5) 0.129(2) Uani 1 1 d . . . . .
H83A H -0.070027 0.398005 0.061591 0.193 Uiso 1 1 calc R U . . .
H83B H -0.152464 0.343643 0.085148 0.193 Uiso 1 1 calc R U . . .
H83C H -0.050114 0.302827 0.080605 0.193 Uiso 1 1 calc R U . . .
C51A C -0.1222(15) 0.0716(11) 0.2091(9) 0.060(5) Uani 0.222(12) 1 d D U P A 2
H51C H -0.093363 0.019235 0.230676 0.072 Uiso 0.222(12) 1 calc R U P A 2
H51D H -0.188806 0.060177 0.178828 0.072 Uiso 0.222(12) 1 calc R U P A 2
C50A C -0.1289(12) 0.1330(10) 0.2695(8) 0.050(4) Uani 0.222(12) 1 d D U P A 2
H50C H -0.173989 0.111772 0.298228 0.061 Uiso 0.222(12) 1 calc R U P A 2
H50D H -0.154515 0.186424 0.248146 0.061 Uiso 0.222(12) 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
C1 O1 H1 109.5 . . ?
C91 O2 H2 109.5 . . ?
C21 O3 C26 116.59(19) . . ?
C24 O4 C27 117.0(3) . . ?
C30 O5 C35 117.2(2) . . ?
C33 O6 C36 115.6(3) . . ?
C46 O7 H7 109.5 . . ?
C56 O8 H8 109.5 . . ?
C59 O9 C63 117.3(2) . . ?
C62 O10 C64 116.4(3) . . ?
C71 O11 C73 117.0(2) . . ?
C68 O12 C72 118.0(2) . . ?
O1 C1 C2 121.6(2) . . ?
O1 C1 C10 117.8(2) . . ?
C10 C1 C2 120.6(2) . . ?
C1 C2 C69 121.8(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C69 120.0(2) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C9 119.1(2) . . ?
C9 C4 C5 121.9(2) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.0(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 C5 108.2(3) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.8(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.6(3) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C4 C9 C8 120.5(3) . . ?
C4 C9 C10 119.8(2) . . ?
C10 C9 C8 119.7(3) . . ?
C1 C10 C9 120.1(2) . . ?
C1 C10 C11 117.6(2) . . ?
C9 C10 C11 122.3(2) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 C91 119.8(2) . . ?
C91 C11 C10 118.9(2) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C17 120.0(2) . . ?
C17 C12 C13 120.3(3) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.4(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.1(4) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 113.0(5) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.6(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C12 C17 C16 122.3(3) . . ?
C18 C17 C12 118.9(3) . . ?
C18 C17 C16 118.8(3) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.7(3) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 C91 117.2(2) . . ?
C91 C19 C20 123.1(2) . . ?
C21 C20 C19 124.4(2) . . ?
C21 C20 C25 117.9(2) . . ?
C25 C20 C19 117.7(2) . . ?
O3 C21 C20 116.4(2) . . ?
O3 C21 C22 123.1(2) . . ?
C22 C21 C20 120.5(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.3(2) . . ?
C22 C23 C28 120.3(2) . . ?
C24 C23 C28 121.2(2) . . ?
O4 C24 C23 115.5(2) . . ?
O4 C24 C25 124.2(2) . . ?
C25 C24 C23 120.3(2) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.5(2) . . ?
C24 C25 H25 119.2 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C23 C28 C29 110.28(19) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C30 C29 C28 121.1(2) . . ?
C34 C29 C28 120.6(2) . . ?
C34 C29 C30 118.1(2) . . ?
O5 C30 C29 115.6(2) . . ?
O5 C30 C31 123.9(2) . . ?
C31 C30 C29 120.5(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 118.5(2) . . ?
C31 C32 C37 117.8(2) . . ?
C33 C32 C37 123.6(2) . . ?
C32 C33 O6 121.6(2) . . ?
C34 C33 O6 117.1(2) . . ?
C34 C33 C32 121.1(3) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.6 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 120.3(2) . . ?
C38 C37 C46 118.0(2) . . ?
C46 C37 C32 121.4(2) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.1(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C40 119.1(2) . . ?
C44 C39 C38 119.0(2) . . ?
C44 C39 C40 121.9(2) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 112.1(3) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 C40 109.5(3) . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.5(3) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.1(3) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C39 C44 C43 120.8(2) . . ?
C39 C44 C45 119.3(2) . . ?
C45 C44 C43 119.9(2) . . ?
C44 C45 C47 121.8(2) . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 C47 117.7(2) . . ?
O7 C46 C37 121.8(2) . . ?
O7 C46 C45 117.3(2) . . ?
C45 C46 C37 120.9(2) . . ?
C48 C47 C45 120.9(2) . . ?
C48 C47 C56 120.5(2) . . ?
C56 C47 C45 118.5(2) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 C53 119.5(2) . . ?
C53 C48 C49 120.8(2) . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C48 C49 H49C 109.5 . . ?
C48 C49 H49D 109.5 . . ?
C48 C49 C50A 110.8(5) . . ?
H49A C49 H49B 107.6 . . ?
H49C C49 H49D 108.1 . . ?
C50 C49 C48 114.6(3) . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C50A C49 H49C 109.5 . . ?
C50A C49 H49D 109.5 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C49 C50 C51 110.4(5) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.5(5) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
H52C C52 H52D 107.1 . . ?
C53 C52 C51 112.4(3) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C53 C52 H52C 107.7 . . ?
C53 C52 H52D 107.7 . . ?
C51A C52 H52C 107.7 . . ?
C51A C52 H52D 107.7 . . ?
C51A C52 C53 118.5(7) . . ?
C48 C53 C52 121.4(2) . . ?
C54 C53 C48 119.0(2) . . ?
C54 C53 C52 119.6(2) . . ?
C53 C54 H54 118.4 . . ?
C53 C54 C55 123.2(2) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 C56 117.0(2) . . ?
C54 C55 C57 118.9(2) . . ?
C56 C55 C57 123.9(2) . . ?
O8 C56 C47 116.7(2) . . ?
O8 C56 C55 122.5(2) . . ?
C47 C56 C55 120.8(2) . . ?
C58 C57 C55 118.0(2) . . ?
C58 C57 C62 117.3(2) . . ?
C62 C57 C55 124.7(2) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(2) . . ?
C59 C58 H58 119.3 . . ?
O9 C59 C58 122.7(2) . . ?
O9 C59 C60 116.7(2) . . ?
C58 C59 C60 120.5(2) . . ?
C59 C60 C65 121.4(2) . . ?
C61 C60 C59 118.4(2) . . ?
C61 C60 C65 119.9(2) . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.7(3) . . ?
C62 C61 H61 119.2 . . ?
O10 C62 C57 116.0(2) . . ?
O10 C62 C61 123.4(2) . . ?
C61 C62 C57 120.7(2) . . ?
O9 C63 H63A 109.5 . . ?
O9 C63 H63B 109.5 . . ?
O9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O10 C64 H64A 109.5 . . ?
O10 C64 H64B 109.5 . . ?
O10 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 110.0 . . ?
C60 C65 H65B 110.0 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 C60 108.66(19) . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C67 C66 C65 120.8(2) . . ?
C67 C66 C71 118.3(2) . . ?
C71 C66 C65 120.8(2) . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(2) . . ?
C68 C67 H67 119.3 . . ?
O12 C68 C67 124.0(2) . . ?
O12 C68 C69 115.6(2) . . ?
C69 C68 C67 120.4(2) . . ?
C68 C69 C2 122.6(2) . . ?
C70 C69 C2 119.3(2) . . ?
C70 C69 C68 118.1(2) . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(2) . . ?
C71 C70 H70 119.4 . . ?
O11 C71 C66 116.2(2) . . ?
O11 C71 C70 123.4(2) . . ?
C70 C71 C66 120.4(2) . . ?
O12 C72 H72A 109.5 . . ?
O12 C72 H72B 109.5 . . ?
O12 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O11 C73 H73A 109.5 . . ?
O11 C73 H73B 109.5 . . ?
O11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C91 C11 116.7(2) . . ?
O2 C91 C19 122.0(2) . . ?
C11 C91 C19 121.2(2) . . ?
O13 C74 C75 122.4(5) . . ?
O13 C74 C79 122.7(5) . . ?
C75 C74 C79 114.9(5) . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C74 C75 C76 111.7(4) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
C75 C76 C77 111.7(5) . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C76 C77 H77A 109.2 . . ?
C76 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 C76 112.1(6) . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C77 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C77 C78 C79 111.4(6) . . ?
H78A C78 H78B 108.0 . . ?
C79 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C74 C79 C78 111.9(5) . . ?
C74 C79 H79A 109.2 . . ?
C74 C79 H79B 109.2 . . ?
C78 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C81 O14 C82 112.2(5) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
O14 C81 C80 110.5(5) . . ?
O14 C81 H81A 109.5 . . ?
O14 C81 H81B 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
O14 C82 H82A 110.0 . . ?
O14 C82 H82B 110.0 . . ?
O14 C82 C83 108.4(5) . . ?
H82A C82 H82B 108.4 . . ?
C83 C82 H82A 110.0 . . ?
C83 C82 H82B 110.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C52 C51A H51C 109.9 . . ?
C52 C51A H51D 109.9 . . ?
C52 C51A C50A 108.8(11) . . ?
H51C C51A H51D 108.3 . . ?
C50A C51A H51C 109.9 . . ?
C50A C51A H51D 109.9 . . ?
C49 C50A H50C 110.1 . . ?
C49 C50A H50D 110.1 . . ?
C51A C50A C49 107.9(12) . . ?
C51A C50A H50C 110.1 . . ?
C51A C50A H50D 110.1 . . ?
H50C C50A H50D 108.4 . . ?
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
O1 H1 0.8200 . ?
O1 C1 1.364(3) . ?
O2 H2 0.8200 . ?
O2 C91 1.369(3) . ?
O3 C21 1.384(3) . ?
O3 C26 1.435(3) . ?
O4 C24 1.378(3) . ?
O4 C27 1.419(5) . ?
O5 C30 1.367(3) . ?
O5 C35 1.431(4) . ?
O6 C33 1.398(3) . ?
O6 C36 1.417(5) . ?
O7 H7 0.8200 . ?
O7 C46 1.371(3) . ?
O8 H8 0.8200 . ?
O8 C56 1.356(3) . ?
O9 C59 1.379(3) . ?
O9 C63 1.395(5) . ?
O10 C62 1.377(3) . ?
O10 C64 1.439(5) . ?
O11 C71 1.372(3) . ?
O11 C73 1.421(4) . ?
O12 C68 1.375(3) . ?
O12 C72 1.409(4) . ?
C1 C2 1.400(4) . ?
C1 C10 1.395(3) . ?
C2 C3 1.387(4) . ?
C2 C69 1.493(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 C5 1.517(4) . ?
C4 C9 1.391(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.498(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.461(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.586(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(4) . ?
C9 C10 1.404(4) . ?
C10 C11 1.492(4) . ?
C11 C12 1.390(4) . ?
C11 C91 1.397(3) . ?
C12 C13 1.525(4) . ?
C12 C17 1.399(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.527(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.465(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(4) . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(4) . ?
C19 C20 1.495(3) . ?
C19 C91 1.403(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 C24 1.402(4) . ?
C23 C28 1.513(3) . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.516(3) . ?
C29 C30 1.407(4) . ?
C29 C34 1.394(4) . ?
C30 C31 1.393(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.494(3) . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.391(4) . ?
C37 C46 1.400(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.405(4) . ?
C39 C40 1.512(4) . ?
C39 C44 1.398(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.515(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.508(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.506(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.513(4) . ?
C44 C45 1.405(4) . ?
C45 C46 1.388(4) . ?
C45 C47 1.499(3) . ?
C47 C48 1.391(4) . ?
C47 C56 1.398(4) . ?
C48 C49 1.514(4) . ?
C48 C53 1.408(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 C50 1.471(5) . ?
C49 C50A 1.699(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.506(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.528(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 C53 1.507(4) . ?
C52 C51A 1.469(12) . ?
C53 C54 1.378(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.397(4) . ?
C55 C56 1.410(3) . ?
C55 C57 1.482(3) . ?
C57 C58 1.400(4) . ?
C57 C62 1.405(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.388(4) . ?
C59 C60 1.393(4) . ?
C60 C61 1.378(4) . ?
C60 C65 1.520(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.382(4) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.519(3) . ?
C66 C67 1.382(4) . ?
C66 C71 1.396(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.396(4) . ?
C68 C69 1.393(4) . ?
C69 C70 1.391(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.395(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
O13 C74 1.223(6) . ?
C74 C75 1.477(7) . ?
C74 C79 1.505(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.492(9) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.513(10) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.502(11) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.507(11) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
O14 C81 1.393(7) . ?
O14 C82 1.408(7) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C81 1.506(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.478(10) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C50A 1.510(13) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O12 0.82 2.09 2.796(3) 144.1 . yes
O2 H2 O3 0.82 1.99 2.742(3) 152.2 . yes
O7 H7 O6 0.82 2.05 2.811(3) 153.8 . yes
O8 H8 O10 0.82 2.04 2.758(3) 146.2 . yes
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 C1 C2 C3 -177.8(2) . . . . ?
O1 C1 C2 C69 -1.7(4) . . . . ?
O1 C1 C10 C9 177.6(2) . . . . ?
O1 C1 C10 C11 -0.4(3) . . . . ?
O3 C21 C22 C23 180.0(2) . . . . ?
O4 C24 C25 C20 179.9(2) . . . . ?
O5 C30 C31 C32 -178.8(2) . . . . ?
O6 C33 C34 C29 -173.2(2) . . . . ?
O9 C59 C60 C61 179.3(2) . . . . ?
O9 C59 C60 C65 5.4(3) . . . . ?
O12 C68 C69 C2 2.5(4) . . . . ?
O12 C68 C69 C70 -177.3(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C69 C68 56.3(3) . . . . ?
C1 C2 C69 C70 -123.8(3) . . . . ?
C1 C10 C11 C12 -88.7(3) . . . . ?
C1 C10 C11 C91 86.5(3) . . . . ?
C2 C1 C10 C9 -0.2(4) . . . . ?
C2 C1 C10 C11 -178.2(2) . . . . ?
C2 C3 C4 C5 -178.6(2) . . . . ?
C2 C3 C4 C9 0.9(4) . . . . ?
C2 C69 C70 C71 177.0(2) . . . . ?
C3 C2 C69 C68 -127.7(3) . . . . ?
C3 C2 C69 C70 52.2(3) . . . . ?
C3 C4 C5 C6 161.8(3) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C3 C4 C9 C10 -1.2(4) . . . . ?
C4 C5 C6 C7 48.7(5) . . . . ?
C4 C9 C10 C1 0.8(4) . . . . ?
C4 C9 C10 C11 178.7(2) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C5 C4 C9 C10 178.4(2) . . . . ?
C5 C6 C7 C8 -63.3(5) . . . . ?
C6 C7 C8 C9 45.7(5) . . . . ?
C7 C8 C9 C4 -12.7(4) . . . . ?
C7 C8 C9 C10 168.7(3) . . . . ?
C8 C9 C10 C1 179.4(3) . . . . ?
C8 C9 C10 C11 -2.7(4) . . . . ?
C9 C4 C5 C6 -17.8(4) . . . . ?
C9 C10 C11 C12 93.3(4) . . . . ?
C9 C10 C11 C91 -91.4(3) . . . . ?
C10 C1 C2 C3 -0.1(4) . . . . ?
C10 C1 C2 C69 176.0(2) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C10 C11 C12 C17 175.4(3) . . . . ?
C10 C11 C91 O2 4.9(4) . . . . ?
C10 C11 C91 C19 -171.1(2) . . . . ?
C11 C12 C13 C14 -165.3(4) . . . . ?
C11 C12 C17 C16 177.8(4) . . . . ?
C11 C12 C17 C18 -3.1(5) . . . . ?
C12 C11 C91 O2 -179.8(3) . . . . ?
C12 C11 C91 C19 4.1(4) . . . . ?
C12 C13 C14 C15 -44.3(7) . . . . ?
C12 C17 C18 C19 1.7(5) . . . . ?
C13 C12 C17 C16 -4.5(6) . . . . ?
C13 C12 C17 C18 174.6(4) . . . . ?
C13 C14 C15 C16 59.9(7) . . . . ?
C14 C15 C16 C17 -45.6(7) . . . . ?
C15 C16 C17 C12 17.9(7) . . . . ?
C15 C16 C17 C18 -161.1(5) . . . . ?
C16 C17 C18 C19 -179.2(3) . . . . ?
C17 C12 C13 C14 17.0(6) . . . . ?
C17 C18 C19 C20 -170.3(3) . . . . ?
C17 C18 C19 C91 2.5(4) . . . . ?
C18 C19 C20 C21 -133.2(3) . . . . ?
C18 C19 C20 C25 47.1(3) . . . . ?
C18 C19 C91 O2 178.7(2) . . . . ?
C18 C19 C91 C11 -5.4(4) . . . . ?
C19 C20 C21 O3 1.8(3) . . . . ?
C19 C20 C21 C22 -178.1(2) . . . . ?
C19 C20 C25 C24 178.1(2) . . . . ?
C20 C19 C91 O2 -8.7(4) . . . . ?
C20 C19 C91 C11 167.1(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C20 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C21 C22 C23 C28 174.4(2) . . . . ?
C22 C23 C24 O4 -178.5(2) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C22 C23 C28 C29 -99.5(3) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C23 C28 C29 C30 79.5(3) . . . . ?
C23 C28 C29 C34 -96.3(3) . . . . ?
C24 C23 C28 C29 76.1(3) . . . . ?
C25 C20 C21 O3 -178.6(2) . . . . ?
C25 C20 C21 C22 1.5(3) . . . . ?
C26 O3 C21 C20 179.0(2) . . . . ?
C26 O3 C21 C22 -1.1(4) . . . . ?
C27 O4 C24 C23 -176.3(3) . . . . ?
C27 O4 C24 C25 4.0(5) . . . . ?
C28 C23 C24 O4 5.8(3) . . . . ?
C28 C23 C24 C25 -174.4(2) . . . . ?
C28 C29 C30 O5 4.2(3) . . . . ?
C28 C29 C30 C31 -175.6(2) . . . . ?
C28 C29 C34 C33 174.6(2) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C30 C31 C32 C37 176.4(2) . . . . ?
C31 C32 C33 O6 174.1(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C31 C32 C37 C38 54.9(3) . . . . ?
C31 C32 C37 C46 -119.8(3) . . . . ?
C32 C33 C34 C29 1.1(4) . . . . ?
C32 C37 C38 C39 -173.9(2) . . . . ?
C32 C37 C46 O7 -6.1(4) . . . . ?
C32 C37 C46 C45 170.4(2) . . . . ?
C33 C32 C37 C38 -127.8(3) . . . . ?
C33 C32 C37 C46 57.6(3) . . . . ?
C34 C29 C30 O5 -180.0(2) . . . . ?
C34 C29 C30 C31 0.3(3) . . . . ?
C35 O5 C30 C29 -171.6(2) . . . . ?
C35 O5 C30 C31 8.1(4) . . . . ?
C36 O6 C33 C32 76.1(4) . . . . ?
C36 O6 C33 C34 -109.7(3) . . . . ?
C37 C32 C33 O6 -3.2(4) . . . . ?
C37 C32 C33 C34 -177.3(2) . . . . ?
C37 C38 C39 C40 -178.4(3) . . . . ?
C37 C38 C39 C44 2.8(4) . . . . ?
C38 C37 C46 O7 179.1(2) . . . . ?
C38 C37 C46 C45 -4.4(4) . . . . ?
C38 C39 C40 C41 160.6(3) . . . . ?
C38 C39 C44 C43 177.8(3) . . . . ?
C38 C39 C44 C45 -3.3(4) . . . . ?
C39 C40 C41 C42 50.9(5) . . . . ?
C39 C44 C45 C46 -0.1(4) . . . . ?
C39 C44 C45 C47 178.9(2) . . . . ?
C40 C39 C44 C43 -1.0(4) . . . . ?
C40 C39 C44 C45 178.0(3) . . . . ?
C40 C41 C42 C43 -62.4(5) . . . . ?
C41 C42 C43 C44 40.6(5) . . . . ?
C42 C43 C44 C39 -8.8(5) . . . . ?
C42 C43 C44 C45 172.2(3) . . . . ?
C43 C44 C45 C46 178.9(3) . . . . ?
C43 C44 C45 C47 -2.1(4) . . . . ?
C44 C39 C40 C41 -20.6(4) . . . . ?
C44 C45 C46 O7 -179.3(2) . . . . ?
C44 C45 C46 C37 4.0(4) . . . . ?
C44 C45 C47 C48 85.6(3) . . . . ?
C44 C45 C47 C56 -98.2(3) . . . . ?
C45 C47 C48 C49 0.8(4) . . . . ?
C45 C47 C48 C53 178.5(2) . . . . ?
C45 C47 C56 O8 0.8(4) . . . . ?
C45 C47 C56 C55 -176.5(2) . . . . ?
C46 C37 C38 C39 1.0(4) . . . . ?
C46 C45 C47 C48 -95.4(3) . . . . ?
C46 C45 C47 C56 80.8(3) . . . . ?
C47 C45 C46 O7 1.6(3) . . . . ?
C47 C45 C46 C37 -175.0(2) . . . . ?
C47 C48 C49 C50 -160.5(4) . . . . ?
C47 C48 C49 C50A 163.3(6) . . . . ?
C47 C48 C53 C52 176.4(3) . . . . ?
C47 C48 C53 C54 -2.8(4) . . . . ?
C48 C47 C56 O8 176.9(2) . . . . ?
C48 C47 C56 C55 -0.3(4) . . . . ?
C48 C49 C50 C51 -47.5(6) . . . . ?
C48 C49 C50A C51A 49.2(12) . . . . ?
C48 C53 C54 C55 1.1(4) . . . . ?
C49 C48 C53 C52 -6.0(4) . . . . ?
C49 C48 C53 C54 174.9(3) . . . . ?
C49 C50 C51 C52 59.9(8) . . . . ?
C50 C51 C52 C53 -43.3(7) . . . . ?
C51 C52 C53 C48 16.5(5) . . . . ?
C51 C52 C53 C54 -164.3(4) . . . . ?
C52 C53 C54 C55 -178.1(3) . . . . ?
C52 C51A C50A C49 -63.6(17) . . . . ?
C53 C48 C49 C50 21.9(5) . . . . ?
C53 C48 C49 C50A -14.3(7) . . . . ?
C53 C52 C51A C50A 45.9(19) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C53 C54 C55 C57 -174.5(2) . . . . ?
C54 C55 C56 O8 -178.5(3) . . . . ?
C54 C55 C56 C47 -1.4(4) . . . . ?
C54 C55 C57 C58 48.1(3) . . . . ?
C54 C55 C57 C62 -131.0(3) . . . . ?
C55 C57 C58 C59 -179.7(2) . . . . ?
C55 C57 C62 O10 -3.0(4) . . . . ?
C55 C57 C62 C61 177.3(3) . . . . ?
C56 C47 C48 C49 -175.2(3) . . . . ?
C56 C47 C48 C53 2.4(4) . . . . ?
C56 C55 C57 C58 -127.1(3) . . . . ?
C56 C55 C57 C62 53.8(4) . . . . ?
C57 C55 C56 O8 -3.2(4) . . . . ?
C57 C55 C56 C47 173.9(2) . . . . ?
C57 C58 C59 O9 -178.1(2) . . . . ?
C57 C58 C59 C60 1.7(4) . . . . ?
C58 C57 C62 O10 177.8(3) . . . . ?
C58 C57 C62 C61 -1.9(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C58 C59 C60 C65 -174.4(2) . . . . ?
C59 C60 C61 C62 -1.9(4) . . . . ?
C59 C60 C65 C66 83.3(3) . . . . ?
C60 C61 C62 O10 -176.5(3) . . . . ?
C60 C61 C62 C57 3.2(4) . . . . ?
C60 C65 C66 C67 -94.9(3) . . . . ?
C60 C65 C66 C71 80.8(3) . . . . ?
C61 C60 C65 C66 -90.5(3) . . . . ?
C62 C57 C58 C59 -0.5(4) . . . . ?
C63 O9 C59 C58 7.5(5) . . . . ?
C63 O9 C59 C60 -172.3(4) . . . . ?
C64 O10 C62 C57 -171.4(5) . . . . ?
C64 O10 C62 C61 8.3(6) . . . . ?
C65 C60 C61 C62 172.1(2) . . . . ?
C65 C66 C67 C68 173.6(2) . . . . ?
C65 C66 C71 O11 6.5(4) . . . . ?
C65 C66 C71 C70 -173.0(2) . . . . ?
C66 C67 C68 O12 -180.0(3) . . . . ?
C66 C67 C68 C69 -1.1(4) . . . . ?
C67 C66 C71 O11 -177.7(2) . . . . ?
C67 C66 C71 C70 2.8(4) . . . . ?
C67 C68 C69 C2 -176.4(2) . . . . ?
C67 C68 C69 C70 3.7(4) . . . . ?
C68 C69 C70 C71 -3.1(4) . . . . ?
C69 C2 C3 C4 -176.5(2) . . . . ?
C69 C70 C71 O11 -179.6(3) . . . . ?
C69 C70 C71 C66 -0.2(4) . . . . ?
C71 C66 C67 C68 -2.2(4) . . . . ?
C72 O12 C68 C67 -3.8(4) . . . . ?
C72 O12 C68 C69 177.3(3) . . . . ?
C73 O11 C71 C66 -164.8(3) . . . . ?
C73 O11 C71 C70 14.7(4) . . . . ?
C91 C11 C12 C13 -177.4(3) . . . . ?
C91 C11 C12 C17 0.3(5) . . . . ?
C91 C19 C20 C21 54.4(3) . . . . ?
C91 C19 C20 C25 -125.3(3) . . . . ?
O13 C74 C75 C76 127.7(5) . . . . ?
O13 C74 C79 C78 -128.6(6) . . . . ?
C74 C75 C76 C77 52.7(7) . . . . ?
C75 C74 C79 C78 50.1(7) . . . . ?
C75 C76 C77 C78 -55.3(8) . . . . ?
C76 C77 C78 C79 54.2(9) . . . . ?
C77 C78 C79 C74 -50.7(8) . . . . ?
C79 C74 C75 C76 -51.0(6) . . . . ?
C81 O14 C82 C83 174.6(6) . . . . ?
C82 O14 C81 C80 -174.4(6) . . . . ?
C51A C52 C53 C48 -9.2(11) . . . . ?
C51A C52 C53 C54 169.9(10) . . . . ?
