#------------------------------------------------------------------------------
#$Date: 2024-07-26 01:06:42 +0300 (Fri, 26 Jul 2024) $
#$Revision: 293538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572167.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_1572167
loop_
_publ_author_name
'Kundu, Sourav'
'Jana, Debgopal'
'Mandal, Nilangshu'
'Mondal, Ayan'
'Murmu, Ranjit'
'Roy, Nanda Kishore'
'Datta, Ayan'
'Bisai, Alakesh'
_publ_section_title
;
 Biomimetic total synthesis of the reported structure of
 (+)-selaginedorffone B
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC04103H
_journal_year                    2024
_chemical_absolute_configuration S
_chemical_formula_moiety         'C42 H49 O4, C46 H52.5 O4'
_chemical_formula_sum            'C88.5 H95 O8'
_chemical_formula_weight         1286.64
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2gn7x9
_audit_creation_date             2023-07-12
_audit_creation_method
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                105.9310(10)
_cell_angle_beta                 93.8630(10)
_cell_angle_gamma                90.3130(10)
_cell_formula_units_Z            1
_cell_length_a                   7.45270(10)
_cell_length_b                   16.7911(2)
_cell_length_c                   18.3652(3)
_cell_measurement_reflns_used    21695
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.9960
_cell_measurement_theta_min      2.4870
_cell_volume                     2204.23(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  28.00   0.50    1.00    --  -41.33  78.00  69.00  192
  2  ω   -110.00 -13.00   0.50    8.00    --  -82.50  78.00  69.00  194
  3  ω   -152.00 -78.00   0.50    8.00    --  -82.50 -78.00 -55.00  148
  4  ω    100.00 165.00   0.50    8.00    --   96.67  78.00  69.00  130
  5  ω    -28.00  30.00   0.50    1.00    --  -41.33  21.00 -30.00  116
  6  ω   -109.00 -28.00   0.50    1.00    --  -41.33 -32.00 -30.00  162
  7  ω    -37.00  27.00   0.50    1.00    --  -41.33  32.00-150.00  128
  8  ω   -108.00 -21.00   0.50    1.00    --  -41.33 -54.00-120.00  174
  9  ω    -24.00  35.00   0.50    1.00    --  -41.33  11.00  90.00  118
 10  ω     18.00  80.00   0.50    1.00    --   41.33-104.00-180.00  124
 11  ω    -22.00  69.00   0.50    1.00    --   41.33 -78.00 -55.00  182
 12  ω     41.00 100.00   0.50    1.00    --   41.33-138.00   0.00  118
 13  ω     10.00  42.00   0.50    1.00    --   41.33  91.00-139.47   64
 14  ω    -34.00  24.00   0.50    1.00    --   41.33 -11.00  60.00  116
 15  ω    -30.00  28.00   0.50    1.00    --   41.33 -21.00-120.00  116
 16  ω     10.00  42.00   0.50    1.00    --   41.33  91.00 -79.97   64
 17  ω     15.00 110.00   0.50    1.00    --   41.33  77.00 120.00  190
 18  ω    -34.00  24.00   0.50    1.00    --   41.33 -11.00   0.00  116
 19  ω     41.00 100.00   0.50    1.00    --   41.33-138.00 150.00  118
 20  ω   -150.00 -58.00   0.50    8.00    --  -82.50 -68.00   0.00  184
 21  ω   -157.00 -83.00   0.50    8.00    --  -82.50 -96.00  60.00  148
 22  ω    -47.00 -15.00   0.50    8.00    --  -82.50  42.00  60.00   64
 23  ω    -47.00 -15.00   0.50    8.00    --  -82.50  42.00  90.00   64
 24  ω    -47.00 -15.00   0.50    8.00    --  -82.50  42.00-150.00   64
 25  ω    -47.00 -15.00   0.50    8.00    --  -82.50  42.00 -60.00   64
 26  ω     70.00 165.00   0.50    8.00    --   96.67  77.00  90.00  190
 27  ω     44.00 127.00   0.50    8.00    --   96.67-145.00 -30.00  166
 28  ω     30.00 109.00   0.50    8.00    --   96.67-117.00-150.00  158
 29  ω     81.00 164.00   0.50    8.00    --   96.67 145.00   0.00  166
 30  ω     29.00  83.00   0.50    8.00    --   96.67 -68.00-180.00  108
 31  ω     30.00 109.00   0.50    8.00    --   96.67-117.00 120.00  158
 32  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00  30.00   54
 33  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00 -60.00   54
 34  ω     78.00 163.00   0.50    8.00    --   96.67  50.00-150.00  170
 35  ω     30.00 109.00   0.50    8.00    --   96.67-117.00-120.00  158
 36  ω     30.00  57.00   0.50    8.00    --   96.67 -50.00-180.00   54
 37  ω     44.00 127.00   0.50    8.00    --   96.67-145.00-150.00  166
 38  ω     37.00 174.00   0.50    8.00    --   96.67   8.00  60.00  274
 39  ω     82.00 167.00   0.50    8.00    --   96.67  25.00-150.00  170
 40  ω     44.00 127.00   0.50    8.00    --   96.67-145.00  60.00  166
 41  ω     30.00 109.00   0.50    8.00    --   96.67-117.00  60.00  158
 42  ω     83.00 164.00   0.50    8.00    --   96.67  33.00  60.00  162
 43  ω     29.00  68.00   0.50    8.00    --   96.67 -59.00-120.00   78
 44  ω     73.00 165.00   0.50    8.00    --   96.67  68.00 120.00  184
 45  ω     28.00 105.00   0.50    8.00    --   96.67 -77.00  30.00  154
 46  ω    105.00 170.00   0.50    8.00    --   96.67  96.00   0.00  130
 47  ω     30.00 109.00   0.50    8.00    --   96.67-117.00 -30.00  158
 48  ω     29.00  83.00   0.50    8.00    --   96.67 -68.00  30.00  108
 49  ω     81.00 164.00   0.50    8.00    --   96.67 145.00-120.00  166
 50  ω     27.00 110.00   0.50    8.00    --   96.67 -78.00 -55.00  166
 51  ω   -109.00 -18.00   0.50    1.00    --  -41.33 -65.00 150.00  182
 52  ω   -109.00 -18.00   0.50    1.00    --  -41.33 -65.00-180.00  182
 53  ω   -108.00 -21.00   0.50    1.00    --  -41.33 -54.00-180.00  174
 54  ω   -110.00 -14.00   0.50    1.00    --  -41.33 -77.00 -30.00  192
 55  ω   -109.00 -28.00   0.50    1.00    --  -41.33 -32.00  30.00  162
 56  ω   -110.00 -18.00   0.50    1.00    --  -41.33 -63.00  37.61  184
 57  ω      9.00  42.00   0.50    1.00    --   41.33  92.00 142.78   66
 58  ω     13.00  43.00   0.50    1.00    --   41.33  83.00 -48.97   60
 59  ω     12.00  43.00   0.50    1.00    --   41.33  84.00-173.73   62
 60  ω     25.00 109.00   0.50    1.00    --   41.33  43.00 -60.00  168
 61  ω     10.00  42.00   0.50    1.00    --   41.33  91.00  46.79   64
 62  ω     13.00  43.00   0.50    1.00    --   41.33  81.00-130.66   60
 63  ω      9.00  42.00   0.50    1.00    --   41.33  92.00 -83.33   66
 64  ω     10.00  42.00   0.50    1.00    --   41.33  91.00  72.34   64
 65  ω     12.00  43.00   0.50    1.00    --   41.33  84.00 -10.10   62
 66  ω   -151.00 -55.00   0.50    8.00    --  -82.50 -77.00 -30.00  192
 67  ω     73.00 161.00   0.50    8.00    --   96.67  68.00 -90.00  176
 68  ω     73.00 165.00   0.50    8.00    --   96.67  68.00  60.00  184
 69  ω     73.00 165.00   0.50    8.00    --   96.67  68.00 150.00  184
 70  ω     73.00 165.00   0.50    8.00    --   96.67  68.00-120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550300000
_diffrn_orient_matrix_UB_12      0.0173662000
_diffrn_orient_matrix_UB_13      -0.0736619000
_diffrn_orient_matrix_UB_21      -0.1815190000
_diffrn_orient_matrix_UB_22      0.0413132000
_diffrn_orient_matrix_UB_23      -0.0081141000
_diffrn_orient_matrix_UB_31      0.0835116000
_diffrn_orient_matrix_UB_32      0.0842671000
_diffrn_orient_matrix_UB_33      0.0464465000
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38540
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_coef       0.0039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         13589
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          3.614
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1811P)²+0.0703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.703
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                12300
_reflns_number_total             13589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04103h3.cif
_cod_data_source_block           sk02101ayan_cm01
_cod_original_formula_sum        'C88.50 H95 O8'
_cod_database_code               1572167
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     '100 K'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.2(3)
 -0.2(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: O4A(0.5) H3(0) H74(0.5) H32a(0.5) H32b(0.5) O4(0.5) C33A(0.5)
 C34A(0.5) C39A(0.5) H39a(0.5) H39b(0.5) H39c(0.5) C76(0.5) H76(0.5) O8(0.5)
 C80(0.5) H80a(0.5) H80b(0.5) H80c(0.5) C77(0.5) C79(0.5) H79(0.5) C39(0.5)
 H39d(0.5) H39e(0.5) H39f(0.5) C40(0.5) H40(0.5) C81(0.5) C82A(0.5) C40A(0.5)
 H40A(0.5) C41A(0.5) H41a(0.5) H41b(0.5) H41c(0.5) O8A(0.5) C80A(0.5) H80d(0.5)
 H80e(0.5) H80f(0.5) C77A(0.5) C81A(0.5) H81A(0.5) C78A(0.5) C41(0.5) H41d(0.5)
 H41e(0.5) H41f(0.5) C78(0.5) C42A(0.5) H42a(0.5) H42b(0.5) H42c(0.5) C76A(0.5)
 H76A(0.5) C82(0.5) H82a(0.5) H82b(0.5) H82c(0.5) C42(0.5) H42d(0.5) H42e(0.5)
 H42f(0.5) C34(0.5) C33(0.5) C79A(0.5) H79A(0.5) C83A(0.5) C83(0.5) H83a(0.5)
 H83b(0.5) H83c(0.5)
4.a Ternary CH refined with riding coordinates:
 C29(H29), C54(H54), C13(H13), C70(H70), C45(H45), C74(H74), C40(H40),
 C40A(H40A), C81A(H81A)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C62(H62a,H62b), C66(H66a,H66b), C60(H60a,H60b), C11(H11a,
 H11b), C63(H63a,H63b), C19(H19a,H19b), C53(H53a,H53b), C21(H21a,H21b),
 C68(H68a,H68b), C12(H12a,H12b), C25(H25a,H25b), C27(H27a,H27b), C31(H31a,H31b),
  C52(H52a,H52b), C32(H32a,H32b), C72(H72a,H72b), C73(H73a,H73b)
4.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C6(H6), C9(H9), C3(H3), C50(H50), C38A(H38A), C76(H76), C35A(H35A),
 C79(H79), C35(H35), C38(H38), C76A(H76A), C79A(H79A)
4.d X=CH2 refined with riding coordinates:
 C61(H61a,H61b), C20(H20a,H20b)
4.e Idealised Me refined as rotating group:
 C56(H56a,H56b,H56c), C15(H15a,H15b,H15c), C51(H51a,H51b,H51c), C10(H10a,H10b,
 H10c), C30(H30a,H30b,H30c), C71(H71a,H71b,H71c), C43(H43a,H43b,H43c), C44(H44a,
 H44b,H44c), C39A(H39a,H39b,H39c), C1(H1a,H1b,H1c), C80(H80a,H80b,H80c), C2(H2a,
 H2b,H2c), C39(H39d,H39e,H39f), C41A(H41a,H41b,H41c), C80A(H80d,H80e,H80f),
 C41(H41d,H41e,H41f), C42A(H42a,H42b,H42c), C82(H82a,H82b,H82c), C42(H42d,H42e,
 H42f), C83(H83a,H83b,H83c)
;
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_shelx_shelxl_version_number     2018/3
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.2963(4) 0.27326(17) -0.55045(17) 0.0556(6) Uani 1 1 d . . . . .
O2 O 0.6979(4) 0.79402(19) 0.52693(19) 0.0610(7) Uani 1 1 d . . . . .
O7 O 0.5719(5) -0.0095(2) -0.5568(2) 0.0700(9) Uani 1 1 d . . . . .
O3 O 0.4204(5) 0.5168(2) 0.53456(18) 0.0668(8) Uani 1 1 d . . . . .
O1 O 0.7711(5) 0.9925(3) 0.2309(2) 0.0892(12) Uani 1 1 d . . . . .
C59 C 0.2016(4) 0.2738(2) -0.4993(2) 0.0489(8) Uani 1 1 d . . . . .
O5 O 0.2144(6) 0.6515(2) -0.2574(2) 0.0795(10) Uani 1 1 d . . . . .
C58 C 0.0762(5) 0.2003(2) -0.5022(3) 0.0533(9) Uani 1 1 d . . . . .
C67 C 0.4942(6) 0.0197(2) -0.4984(3) 0.0590(10) Uani 1 1 d . . . . .
C23 C 0.6461(5) 0.5687(2) 0.4747(3) 0.0524(9) Uani 1 1 d . . . . .
C64 C 0.3451(5) 0.0774(2) -0.4973(3) 0.0547(9) Uani 1 1 d . . . . .
C00C C 0.0907(7) 0.5870(3) -0.2789(3) 0.0662(11) Uani 1 1 d . . . . .
C26 C 0.4945(5) 0.5137(2) 0.4753(3) 0.0558(9) Uani 1 1 d . . . . .
C47 C 0.1054(6) 0.5186(2) -0.3419(2) 0.0550(9) Uani 1 1 d . . . . .
H47 H 0.208379 0.514297 -0.370445 0.066 Uiso 1 1 calc R U . . .
C48 C -0.0285(5) 0.4567(2) -0.3635(2) 0.0537(9) Uani 1 1 d . . . . .
C17 C 0.9200(5) 0.6933(3) 0.4793(3) 0.0610(11) Uani 1 1 d . . . . .
C18 C 0.7928(5) 0.7650(2) 0.4759(3) 0.0549(10) Uani 1 1 d . . . . .
C65 C 0.2702(5) 0.1110(2) -0.4339(3) 0.0532(9) Uani 1 1 d . . . . .
C24 C 0.7212(5) 0.5644(2) 0.4094(3) 0.0573(10) Uani 1 1 d . . . . .
C5 C 0.8996(6) 0.9440(3) 0.2546(3) 0.0665(11) Uani 1 1 d . . . . .
C57 C -0.1126(5) 0.2376(3) -0.5008(3) 0.0607(10) Uani 1 1 d . . . . .
C7 C 1.0207(5) 0.8662(2) 0.3391(3) 0.0560(9) Uani 1 1 d . . . . .
C22 C 0.7118(6) 0.6256(3) 0.5506(3) 0.0623(11) Uani 1 1 d . . . . .
H22A H 0.716510 0.594027 0.588962 0.075 Uiso 1 1 calc R U . . .
H22B H 0.624993 0.670476 0.565949 0.075 Uiso 1 1 calc R U . . .
C62 C 0.0957(5) 0.1283(3) -0.5723(3) 0.0622(10) Uani 1 1 d . . . . .
H62A H 0.072988 0.147890 -0.618208 0.075 Uiso 1 1 calc R U . . .
H62B H 0.003556 0.084960 -0.574134 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6615(6) 0.5010(3) 0.3376(3) 0.0660(12) Uani 1 1 d . . . . .
H29 H 0.730497 0.450383 0.338616 0.079 Uiso 1 1 calc R U . . .
C66 C 0.1107(5) 0.1679(2) -0.4324(3) 0.0583(10) Uani 1 1 d . . . . .
H66A H 0.129760 0.216035 -0.387054 0.070 Uiso 1 1 calc R U . . .
H66B H 0.001065 0.137561 -0.426194 0.070 Uiso 1 1 calc R U . . .
C8 C 1.1710(5) 0.8497(3) 0.2989(3) 0.0604(10) Uani 1 1 d . . . . .
C60 C 0.1877(4) 0.3501(2) -0.4340(2) 0.0476(8) Uani 1 1 d . . . . .
H60A H 0.273312 0.393418 -0.438621 0.057 Uiso 1 1 calc R U . . .
H60B H 0.220519 0.336610 -0.385640 0.057 Uiso 1 1 calc R U . . .
C55 C -0.0074(4) 0.3836(2) -0.4329(2) 0.0497(8) Uani 1 1 d . . . . .
C11 C 1.3260(6) 0.8001(3) 0.3196(4) 0.0764(14) Uani 1 1 d . . . . .
H11A H 1.322817 0.744695 0.282475 0.092 Uiso 1 1 calc R U . . .
H11B H 1.440777 0.828224 0.315953 0.092 Uiso 1 1 calc R U . . .
C63 C 0.2824(5) 0.0902(2) -0.5737(3) 0.0567(9) Uani 1 1 d . . . . .
H63A H 0.278604 0.036207 -0.612974 0.068 Uiso 1 1 calc R U . . .
H63B H 0.369942 0.127056 -0.587674 0.068 Uiso 1 1 calc R U . . .
C54 C -0.1371(4) 0.3107(3) -0.4325(3) 0.0558(9) Uani 1 1 d . . . . .
H54 H -0.097298 0.292286 -0.386766 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8047(4) 0.8015(2) 0.4091(3) 0.0537(9) Uani 1 1 d . . . . .
H19A H 0.718382 0.846810 0.413145 0.064 Uiso 1 1 calc R U . . .
H19B H 0.772931 0.758206 0.361015 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8840(5) 0.9146(3) 0.3170(3) 0.0576(9) Uani 1 1 d . . . . .
H6 H 0.780815 0.927022 0.345362 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9998(5) 0.8356(2) 0.4084(3) 0.0550(9) Uani 1 1 d . . . . .
C4 C 1.0494(7) 0.9240(4) 0.2097(3) 0.0751(12) Uani 1 1 d . . . . .
C49 C -0.1810(5) 0.4645(3) -0.3211(3) 0.0613(10) Uani 1 1 d . . . . .
C9 C 1.1800(7) 0.8782(3) 0.2343(3) 0.0716(12) Uani 1 1 d . . . . .
H9 H 1.282893 0.865075 0.205821 0.086 Uiso 1 1 calc R U . . .
C53 C -0.3293(5) 0.3412(3) -0.4208(3) 0.0700(12) Uani 1 1 d . . . . .
H53A H -0.368385 0.369192 -0.459927 0.084 Uiso 1 1 calc R U . . .
H53B H -0.412554 0.293607 -0.425691 0.084 Uiso 1 1 calc R U . . .
C21 C 0.8985(6) 0.6640(3) 0.5495(3) 0.0730(14) Uani 1 1 d . . . . .
H21A H 0.920168 0.711535 0.595160 0.088 Uiso 1 1 calc R U . . .
H21B H 0.990791 0.622410 0.552012 0.088 Uiso 1 1 calc R U . . .
C68 C 0.5436(7) -0.0067(3) -0.4274(3) 0.0739(13) Uani 1 1 d . . . . .
H68A H 0.466976 -0.054992 -0.427180 0.089 Uiso 1 1 calc R U . . .
H68B H 0.670385 -0.023974 -0.427555 0.089 Uiso 1 1 calc R U . . .
C69 C 0.5197(8) 0.0625(4) -0.3563(3) 0.0826(17) Uani 1 1 d . . . . .
O4A O -0.0026(10) 0.2639(4) 0.1916(3) 0.0667(15) Uani 0.5 1 d . . P A 2
C13 C 1.1299(5) 0.7640(3) 0.4097(3) 0.0646(12) Uani 1 1 d . . . . .
H13 H 1.091948 0.717663 0.363847 0.078 Uiso 1 1 calc R U . . .
C12 C 1.3214(5) 0.7896(3) 0.3981(4) 0.0748(15) Uani 1 1 d . . . . .
H12A H 1.357854 0.842236 0.436358 0.090 Uiso 1 1 calc R U . . .
H12B H 1.406453 0.746505 0.404535 0.090 Uiso 1 1 calc R U . . .
C56 C -0.0457(6) 0.4124(3) -0.5042(2) 0.0565(9) Uani 1 1 d . . . . .
H56A H -0.170346 0.430441 -0.506360 0.085 Uiso 1 1 calc R U . . .
H56B H -0.027693 0.366558 -0.549165 0.085 Uiso 1 1 calc R U . . .
H56C H 0.036219 0.458724 -0.502783 0.085 Uiso 1 1 calc R U . . .
C16 C 1.1084(5) 0.7311(3) 0.4769(4) 0.0728(14) Uani 1 1 d . . . . .
C25 C 0.8823(5) 0.6192(3) 0.4094(3) 0.0666(12) Uani 1 1 d . . . . .
H25A H 0.866790 0.640405 0.364163 0.080 Uiso 1 1 calc R U . . .
H25B H 0.990083 0.584386 0.403457 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4589(8) 0.4746(3) 0.3335(3) 0.0758(14) Uani 1 1 d . . . . .
C70 C 0.3216(7) 0.0897(3) -0.3606(3) 0.0701(13) Uani 1 1 d . . . . .
H70 H 0.246786 0.039520 -0.362332 0.084 Uiso 1 1 calc R U . . .
C27 C 0.4351(9) 0.4481(3) 0.4047(3) 0.0784(14) Uani 1 1 d . . . . .
H27A H 0.306737 0.433765 0.406405 0.094 Uiso 1 1 calc R U . . .
H27B H 0.505191 0.397669 0.402698 0.094 Uiso 1 1 calc R U . . .
C15 C 1.0353(5) 0.9085(3) 0.4798(3) 0.0641(11) Uani 1 1 d . . . . .
H15A H 1.161785 0.926583 0.484291 0.096 Uiso 1 1 calc R U . . .
H15B H 1.008683 0.890944 0.524696 0.096 Uiso 1 1 calc R U . . .
H15C H 0.958138 0.954427 0.475980 0.096 Uiso 1 1 calc R U . . .
C46 C -0.0611(8) 0.5934(4) -0.2355(3) 0.0752(14) Uani 1 1 d . . . . .
C3 C 1.0557(10) 0.9524(5) 0.1381(4) 0.103(2) Uani 1 1 d . . . . .
H3 H 0.957220 0.978446 0.119315 0.123 Uiso 0 1 calc R U P B 2
C51 C 0.3718(8) 0.6458(3) -0.2989(4) 0.0790(13) Uani 1 1 d . . . . .
H51A H 0.336142 0.635985 -0.353072 0.119 Uiso 1 1 calc R U . . .
H51B H 0.444328 0.599781 -0.291436 0.119 Uiso 1 1 calc R U . . .
H51C H 0.442757 0.697621 -0.280742 0.119 Uiso 1 1 calc R U . . .
C50 C -0.1886(7) 0.5325(3) -0.2583(3) 0.0696(12) Uani 1 1 d . . . . .
H50 H -0.290704 0.536514 -0.229367 0.084 Uiso 1 1 calc R U . . .
C61 C -0.2420(6) 0.2087(4) -0.5537(4) 0.0889(18) Uani 1 1 d . . . . .
H61A H -0.356283 0.233749 -0.550071 0.107 Uiso 1 1 calc R U . . .
H61B H -0.221574 0.162722 -0.595569 0.107 Uiso 1 1 calc R U . . .
C31 C 0.7070(9) 0.5212(4) 0.2643(4) 0.0893(18) Uani 1 1 d . . . . .
H31A H 0.836903 0.535554 0.267612 0.107 Uiso 1 1 calc R U . . .
H31B H 0.639112 0.570149 0.259378 0.107 Uiso 1 1 calc R U . . .
C10 C 0.6130(8) 1.0096(5) 0.2720(5) 0.098(2) Uani 1 1 d . . . . .
H10A H 0.532207 1.042995 0.248760 0.147 Uiso 1 1 calc R U . . .
H10B H 0.646753 1.040058 0.324841 0.147 Uiso 1 1 calc R U . . .
H10C H 0.551677 0.957306 0.270519 0.147 Uiso 1 1 calc R U . . .
C52 C -0.3334(6) 0.4013(3) -0.3423(3) 0.0720(12) Uani 1 1 d . . . . .
H52A H -0.448472 0.430778 -0.339431 0.086 Uiso 1 1 calc R U . . .
H52B H -0.330887 0.369160 -0.304397 0.086 Uiso 1 1 calc R U . . .
C30 C 0.3372(7) 0.5456(6) 0.3315(4) 0.102(2) Uani 1 1 d . . . . .
H30A H 0.217702 0.523735 0.309195 0.152 Uiso 1 1 calc R U . . .
H30B H 0.387650 0.578318 0.300695 0.152 Uiso 1 1 calc R U . . .
H30C H 0.327302 0.580765 0.383259 0.152 Uiso 1 1 calc R U . . .
C45 C -0.0633(11) 0.6652(5) -0.1625(3) 0.098(2) Uani 1 1 d . . . . .
H45 H -0.036748 0.718483 -0.174410 0.118 Uiso 1 1 calc R U . . .
C20 C 1.2375(6) 0.7358(4) 0.5309(5) 0.105(3) Uani 1 1 d . . . . .
H20A H 1.350500 0.761044 0.528333 0.125 Uiso 1 1 calc R U . . .
H20B H 1.217420 0.714076 0.572323 0.125 Uiso 1 1 calc R U . . .
C74 C 0.447(2) 0.0593(10) -0.2237(5) 0.227(10) Uani 1 1 d . . . . .
H74 H 0.371876 0.009349 -0.224770 0.272 Uiso 0.5 1 calc R U P C 1
C75 C 0.550(2) 0.0300(8) -0.2866(4) 0.173(6) Uani 1 1 d . . . . .
C71 C 0.6492(9) 0.1301(6) -0.3468(5) 0.112(3) Uani 1 1 d . . . . .
H71A H 0.771088 0.108453 -0.348953 0.168 Uiso 1 1 calc R U . . .
H71B H 0.637962 0.170654 -0.297609 0.168 Uiso 1 1 calc R U . . .
H71C H 0.625843 0.156962 -0.387558 0.168 Uiso 1 1 calc R U . . .
C32 C 0.6619(17) 0.4485(6) 0.1932(5) 0.138(4) Uani 1 1 d . . . . .
H32A H 0.754176 0.405874 0.191138 0.166 Uiso 0.5 1 calc R U P D 2
H32B H 0.669770 0.468803 0.147706 0.166 Uiso 0.5 1 calc R U P D 2
H32 H 0.705799 0.446860 0.145424 0.166 Uiso 0.5 1 calc R U P E 1
C72 C 0.2802(10) 0.1536(5) -0.2880(4) 0.101(2) Uani 1 1 d . . . . .
H72A H 0.356118 0.203858 -0.282094 0.121 Uiso 1 1 calc R U . . .
H72B H 0.152935 0.169341 -0.292453 0.121 Uiso 1 1 calc R U . . .
C37A C 0.1480(14) 0.3108(5) 0.1944(5) 0.115(3) Uani 1 1 d . . . A 2
C38A C 0.2178(12) 0.3675(5) 0.2590(5) 0.103(2) Uani 1 1 d . . . A 2
H38A H 0.161916 0.373726 0.305127 0.123 Uiso 1 1 calc R U . A 2
C43 C -0.2456(17) 0.6709(8) -0.1265(6) 0.157(5) Uani 1 1 d . . . . .
H43A H -0.343255 0.668289 -0.165695 0.236 Uiso 1 1 calc R U . . .
H43B H -0.249758 0.723415 -0.086831 0.236 Uiso 1 1 calc R U . . .
H43C H -0.259661 0.624671 -0.104268 0.236 Uiso 1 1 calc R U . . .
O4 O 0.2983(15) 0.1708(5) 0.1982(5) 0.094(2) Uani 0.5 1 d . . P A 1
C44 C 0.0745(16) 0.6541(7) -0.1017(5) 0.135(3) Uani 1 1 d . . . . .
H44A H 0.045875 0.603182 -0.088165 0.202 Uiso 1 1 calc R U . . .
H44B H 0.072248 0.701609 -0.056646 0.202 Uiso 1 1 calc R U . . .
H44C H 0.194532 0.650396 -0.120958 0.202 Uiso 1 1 calc R U . . .
C33A C 0.449(2) 0.4016(7) 0.1888(8) 0.072(3) Uani 0.5 1 d . . P A 2
C34A C 0.3643(13) 0.4145(5) 0.2582(6) 0.060(2) Uani 0.5 1 d . . P A 2
C73 C 0.3117(19) 0.1238(9) -0.2177(6) 0.175(6) Uani 1 1 d . . . . .
H73A H 0.350168 0.171773 -0.174372 0.210 Uiso 1 1 calc R U . . .
H73B H 0.196229 0.101961 -0.206416 0.210 Uiso 1 1 calc R U . . .
C39A C -0.0792(15) 0.2630(6) 0.2630(5) 0.070(2) Uani 0.5 1 d . . P A 2
H39A H -0.163004 0.215555 0.253839 0.105 Uiso 0.5 1 calc R U P A 2
H39B H -0.143443 0.314414 0.282487 0.105 Uiso 0.5 1 calc R U P A 2
H39C H 0.017796 0.258500 0.300334 0.105 Uiso 0.5 1 calc R U P A 2
C36A C 0.2241(17) 0.2991(6) 0.1259(6) 0.134(4) Uani 1 1 d . . . A 2
C76 C 0.739(2) -0.0034(11) -0.2795(7) 0.101(5) Uani 0.5 1 d . . P F 1
H76 H 0.811636 -0.014226 -0.321482 0.121 Uiso 0.5 1 calc R U P F 1
C1 C 1.216(3) 0.9376(16) 0.1018(10) 0.293(15) Uani 1 1 d . . . . .
H1A H 1.312768 0.973616 0.133160 0.440 Uiso 1 1 calc R U . . .
H1B H 1.200791 0.949396 0.052378 0.440 Uiso 1 1 calc R U . . .
H1C H 1.248383 0.879536 0.094376 0.440 Uiso 1 1 calc R U . . .
C35A C 0.369(3) 0.3490(10) 0.1267(11) 0.193(7) Uani 1 1 d . . . A 2
H35A H 0.417715 0.346229 0.079471 0.232 Uiso 1 1 calc R U . A 2
O8 O 0.953(2) -0.0675(10) -0.2102(6) 0.168(7) Uani 0.5 1 d . . P F 1
C80 C 1.025(3) -0.1109(14) -0.2812(8) 0.146(9) Uani 0.5 1 d . . P F 1
H80A H 1.078990 -0.162431 -0.276337 0.220 Uiso 0.5 1 calc R U P F 1
H80B H 1.117234 -0.075795 -0.293685 0.220 Uiso 0.5 1 calc R U P F 1
H80C H 0.928138 -0.123713 -0.321737 0.220 Uiso 0.5 1 calc R U P F 1
C77 C 0.8012(19) -0.0173(9) -0.2144(8) 0.096(4) Uani 0.5 1 d . . P F 1
C79 C 0.588(3) 0.0692(15) -0.1459(10) 0.132(8) Uani 0.5 1 d . . P F 1
H79 H 0.569655 0.112837 -0.101842 0.159 Uiso 0.5 1 calc R U P F 1
C37 C 0.3904(19) 0.2428(7) 0.2016(6) 0.143(4) Uani 1 1 d . . . A 1
C35 C 0.579(4) 0.3124(13) 0.1381(7) 0.236(12) Uani 1 1 d . . . A 1
H35 H 0.657801 0.310769 0.099227 0.284 Uiso 1 1 calc R U . A 1
C38 C 0.3825(17) 0.3108(8) 0.2650(8) 0.143(3) Uani 1 1 d . . . A 1
H38 H 0.318577 0.306834 0.306916 0.172 Uiso 1 1 calc R U . A 1
C2 C 0.955(4) 0.887(3) 0.0716(12) 0.37(3) Uani 1 1 d . . . G 1
H2A H 0.857464 0.912836 0.048983 0.549 Uiso 1 1 calc R U . G 1
H2B H 0.905601 0.842664 0.090545 0.549 Uiso 1 1 calc R U . G 1
H2C H 1.039516 0.862887 0.033058 0.549 Uiso 1 1 calc R U . G 1
C39 C 0.198(3) 0.1692(9) 0.2659(10) 0.121(6) Uani 0.5 1 d . . P A 1
H39D H 0.283328 0.173045 0.309671 0.182 Uiso 0.5 1 calc R U P A 1
H39E H 0.127030 0.117310 0.254773 0.182 Uiso 0.5 1 calc R U P A 1
H39F H 0.116883 0.216175 0.277391 0.182 Uiso 0.5 1 calc R U P A 1
C40 C 0.469(3) 0.1653(11) 0.0727(9) 0.119(6) Uani 0.5 1 d . . P A 1
H40 H 0.361749 0.128299 0.069503 0.143 Uiso 0.5 1 calc R U P A 1
C81 C 0.814(5) 0.005(2) -0.0691(15) 0.165(12) Uani 0.5 1 d . . P F 1
C82A C 0.671(5) -0.110(2) -0.0705(18) 0.193(16) Uani 0.5 1 d . . P F 2
C40A C 0.131(3) 0.2361(8) 0.0534(6) 0.105(5) Uani 0.5 1 d . . P A 2
H40A H 0.053312 0.196785 0.070260 0.126 Uiso 0.5 1 calc R U P A 2
C36 C 0.473(2) 0.2427(10) 0.1389(8) 0.161(5) Uani 1 1 d . . . A 1
C41A C 0.019(4) 0.2798(14) 0.0118(15) 0.172(11) Uani 0.5 1 d . . P A 2
H41A H 0.027758 0.255312 -0.042740 0.258 Uiso 0.5 1 calc R U P A 2
H41B H 0.058286 0.338156 0.025582 0.258 Uiso 0.5 1 calc R U P A 2
H41C H -0.106176 0.275938 0.024156 0.258 Uiso 0.5 1 calc R U P A 2
O8A O 0.685(2) -0.1673(6) -0.2260(6) 0.124(4) Uani 0.5 1 d . . P F 2
C80A C 0.777(2) -0.2052(9) -0.2915(8) 0.107(5) Uani 0.5 1 d . . P F 2
H80D H 0.688865 -0.230873 -0.333760 0.160 Uiso 0.5 1 calc R U P F 2
H80E H 0.855671 -0.247770 -0.280893 0.160 Uiso 0.5 1 calc R U P F 2
H80F H 0.848822 -0.163214 -0.305126 0.160 Uiso 0.5 1 calc R U P F 2
C77A C 0.589(3) -0.0971(9) -0.2283(8) 0.110(5) Uani 0.5 1 d . . P F 2
C81A C 0.512(6) -0.0914(18) -0.0883(12) 0.182(13) Uani 0.5 1 d . . P F 2
H81A H 0.469231 -0.047097 -0.045009 0.219 Uiso 0.5 1 calc R U P F 2
C78A C 0.511(3) -0.0553(13) -0.1648(8) 0.126(6) Uani 0.5 1 d . . P F 2
C41 C 0.675(7) 0.1189(16) 0.0887(14) 0.27(3) Uani 0.5 1 d . . P A 1
H41D H 0.735889 0.151066 0.136866 0.399 Uiso 0.5 1 calc R U P A 1
H41E H 0.751895 0.117855 0.047181 0.399 Uiso 0.5 1 calc R U P A 1
H41F H 0.651633 0.062189 0.090881 0.399 Uiso 0.5 1 calc R U P A 1
C78 C 0.729(3) 0.0176(13) -0.1430(10) 0.135(8) Uani 0.5 1 d . . P F 1
C42A C 0.295(3) 0.185(2) 0.0103(15) 0.216(19) Uani 0.5 1 d . . P A 2
H42A H 0.402476 0.220620 0.019219 0.324 Uiso 0.5 1 calc R U P A 2
H42B H 0.260886 0.165609 -0.044351 0.324 Uiso 0.5 1 calc R U P A 2
H42C H 0.319077 0.136822 0.029815 0.324 Uiso 0.5 1 calc R U P A 2
C76A C 0.5905(16) -0.0610(8) -0.2865(6) 0.077(3) Uani 0.5 1 d . . P F 2
H76A H 0.620113 -0.096513 -0.333856 0.092 Uiso 0.5 1 calc R U P F 2
C82 C 0.961(10) 0.057(2) -0.038(3) 0.29(3) Uani 0.5 1 d . . P F 1
H82A H 1.066841 0.023155 -0.033780 0.435 Uiso 0.5 1 calc R U P F 1
H82B H 0.936243 0.090746 0.012916 0.435 Uiso 0.5 1 calc R U P F 1
H82C H 0.984515 0.092501 -0.070238 0.435 Uiso 0.5 1 calc R U P F 1
C42 C 0.488(7) 0.1929(17) 0.0006(9) 0.24(2) Uani 0.5 1 d . . P A 1
H42D H 0.380840 0.222613 -0.009457 0.354 Uiso 0.5 1 calc R U P A 1
H42E H 0.501561 0.144116 -0.042381 0.354 Uiso 0.5 1 calc R U P A 1
H42F H 0.594619 0.229506 0.007651 0.354 Uiso 0.5 1 calc R U P A 1
C34 C 0.475(2) 0.3893(8) 0.2661(6) 0.081(3) Uani 0.5 1 d . . P A 1
C33 C 0.560(3) 0.3896(9) 0.2025(6) 0.081(4) Uani 0.5 1 d . . P A 1
C79A C 0.424(3) 0.0111(14) -0.1675(7) 0.117(7) Uani 0.5 1 d . . P F 2
H79A H 0.338781 0.030382 -0.130664 0.140 Uiso 0.5 1 calc R U P F 2
C83A C 0.394(9) -0.146(2) -0.1099(14) 0.30(3) Uani 0.5 1 d . . P F 2
C83 C 0.638(9) -0.005(5) -0.019(2) 0.46(5) Uani 0.5 1 d . . P F 1
H83A H 0.579338 0.048274 -0.002960 0.693 Uiso 0.5 1 calc R U P F 1
H83B H 0.680901 -0.022611 0.025508 0.693 Uiso 0.5 1 calc R U P F 1
H83C H 0.552273 -0.046657 -0.051044 0.693 Uiso 0.5 1 calc R U P F 1
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 11 -2 0.1792
3 -6 7 0.0895
-4 -2 -2 0.0688
3 -8 -2 0.1167
-2 9 2 0.1750
4 5 3 0.0709
4 4 5 0.0686
-2 -1 11 0.0587
1 -2 -10 0.0666
-3 -1 -7 0.0444
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
C5 O1 C10 117.7(4) . . ?
O6 C59 C58 121.5(4) . . ?
O6 C59 C60 121.3(3) . . ?
C60 C59 C58 116.9(3) . . ?
C00C O5 C51 118.0(4) . . ?
C59 C58 C57 103.5(3) . . ?
C62 C58 C59 112.3(3) . . ?
C62 C58 C57 112.5(3) . . ?
C62 C58 C66 107.7(3) . . ?
C66 C58 C59 111.8(3) . . ?
C66 C58 C57 109.0(3) . . ?
O7 C67 C64 121.0(4) . . ?
O7 C67 C68 120.5(3) . . ?
C64 C67 C68 118.4(4) . . ?
C26 C23 C22 115.8(3) . . ?
C24 C23 C26 119.8(4) . . ?
C24 C23 C22 124.4(4) . . ?
C67 C64 C63 115.7(4) . . ?
C65 C64 C67 120.2(4) . . ?
C65 C64 C63 124.1(3) . . ?
O5 C00C C47 123.4(4) . . ?
O5 C00C C46 116.8(5) . . ?
C47 C00C C46 119.8(5) . . ?
O3 C26 C23 121.4(4) . . ?
O3 C26 C27 118.9(4) . . ?
C23 C26 C27 119.5(4) . . ?
C00C C47 H47 119.4 . . ?
C48 C47 C00C 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C55 119.3(3) . . ?
C47 C48 C49 118.7(4) . . ?
C49 C48 C55 122.0(4) . . ?
C21 C17 C18 111.8(4) . . ?
C21 C17 C16 113.7(4) . . ?
C21 C17 C25 108.0(4) . . ?
C16 C17 C18 103.1(3) . . ?
C25 C17 C18 110.7(3) . . ?
C25 C17 C16 109.4(4) . . ?
O2 C18 C17 121.0(4) . . ?
O2 C18 C19 121.9(3) . . ?
C19 C18 C17 116.9(4) . . ?
C64 C65 C66 120.9(4) . . ?
C64 C65 C70 123.0(3) . . ?
C70 C65 C66 115.9(4) . . ?
C23 C24 C29 121.7(3) . . ?
C23 C24 C25 119.7(4) . . ?
C29 C24 C25 118.3(4) . . ?
O1 C5 C4 116.2(4) . . ?
C6 C5 O1 122.9(4) . . ?
C6 C5 C4 120.9(4) . . ?
C54 C57 C58 114.3(3) . . ?
C61 C57 C58 123.2(4) . . ?
C61 C57 C54 122.5(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 C14 121.3(3) . . ?
C6 C7 C14 119.0(4) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C23 C22 C21 112.6(4) . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C58 C62 H62A 109.0 . . ?
C58 C62 H62B 109.1 . . ?
C58 C62 C63 112.8(3) . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
C24 C29 H29 105.4 . . ?
C24 C29 C28 113.2(3) . . ?
C24 C29 C31 115.6(4) . . ?
C28 C29 H29 105.5 . . ?
C31 C29 H29 105.4 . . ?
C31 C29 C28 110.8(5) . . ?
C58 C66 H66A 108.3 . . ?
C58 C66 H66B 108.3 . . ?
C65 C66 C58 116.0(3) . . ?
C65 C66 H66A 108.3 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C7 C8 C11 123.3(4) . . ?
C7 C8 C9 118.4(4) . . ?
C9 C8 C11 118.3(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 C55 110.7(3) . . ?
H60A C60 H60B 108.1 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C48 C55 C60 111.6(3) . . ?
C48 C55 C54 110.4(3) . . ?
C48 C55 C56 108.6(3) . . ?
C54 C55 C60 107.2(3) . . ?
C56 C55 C60 108.0(3) . . ?
C56 C55 C54 111.0(3) . . ?
C8 C11 H11A 108.9 . . ?
C8 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C8 113.1(4) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 109.0 . . ?
C64 C63 C62 111.9(4) . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C57 C54 C55 110.2(3) . . ?
C57 C54 H54 106.3 . . ?
C57 C54 C53 116.7(4) . . ?
C55 C54 H54 106.2 . . ?
C53 C54 C55 110.6(3) . . ?
C53 C54 H54 106.3 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C18 C19 C14 109.7(3) . . ?
H19A C19 H19B 108.2 . . ?
C14 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C7 C14 C19 111.2(3) . . ?
C7 C14 C13 110.9(4) . . ?
C7 C14 C15 108.8(3) . . ?
C13 C14 C19 107.3(3) . . ?
C15 C14 C19 107.7(4) . . ?
C15 C14 C13 110.9(3) . . ?
C5 C4 C3 119.5(5) . . ?
C9 C4 C5 116.4(4) . . ?
C9 C4 C3 124.1(5) . . ?
C48 C49 C52 121.6(4) . . ?
C50 C49 C48 118.3(5) . . ?
C50 C49 C52 120.0(4) . . ?
C8 C9 H9 118.0 . . ?
C4 C9 C8 124.0(5) . . ?
C4 C9 H9 118.0 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C52 C53 C54 108.9(4) . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C17 C21 C22 113.1(4) . . ?
C17 C21 H21A 109.0 . . ?
C17 C21 H21B 108.9 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 C67 111.7(4) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 C70 107.1(5) . . ?
C68 C69 C75 109.6(5) . . ?
C75 C69 C70 108.1(6) . . ?
C71 C69 C68 112.1(5) . . ?
C71 C69 C70 113.2(5) . . ?
C71 C69 C75 106.6(8) . . ?
C37A O4A C39A 118.9(7) . . ?
C14 C13 H13 106.0 . . ?
C12 C13 C14 109.9(3) . . ?
C12 C13 H13 106.0 . . ?
C16 C13 C14 111.9(4) . . ?
C16 C13 H13 106.0 . . ?
C16 C13 C12 116.3(4) . . ?
C11 C12 C13 109.0(4) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C13 C16 C17 114.5(4) . . ?
C20 C16 C17 122.3(5) . . ?
C20 C16 C13 123.1(4) . . ?
C17 C25 H25A 108.1 . . ?
C17 C25 H25B 108.1 . . ?
C24 C25 C17 116.9(4) . . ?
C24 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C29 C28 C34A 120.9(5) . . ?
C29 C28 C34 95.2(6) . . ?
C27 C28 C29 105.8(5) . . ?
C27 C28 C30 109.8(5) . . ?
C27 C28 C34A 114.6(4) . . ?
C27 C28 C34 105.7(5) . . ?
C30 C28 C29 111.4(4) . . ?
C30 C28 C34A 93.7(6) . . ?
C30 C28 C34 126.6(7) . . ?
C65 C70 C69 112.0(4) . . ?
C65 C70 H70 105.5 . . ?
C65 C70 C72 116.4(4) . . ?
C69 C70 H70 105.5 . . ?
C72 C70 C69 110.9(5) . . ?
C72 C70 H70 105.6 . . ?
C26 C27 C28 112.6(4) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C00C C46 C45 118.0(6) . . ?
C50 C46 C00C 117.4(5) . . ?
C50 C46 C45 124.4(5) . . ?
C4 C3 H3 122.2 . . ?
C4 C3 C2 108.5(10) . . ?
C1 C3 C4 115.6(7) . . ?
C1 C3 H3 122.2 . . ?
C1 C3 C2 90.5(17) . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.4 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50 117.7 . . ?
C46 C50 C49 124.7(4) . . ?
C46 C50 H50 117.7 . . ?
C57 C61 H61A 120.0 . . ?
C57 C61 H61B 120.0 . . ?
H61A C61 H61B 120.0 . . ?
C29 C31 H31A 109.1 . . ?
C29 C31 H31B 109.1 . . ?
C29 C31 C32 112.5(5) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.2 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.4 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C49 C52 C53 114.7(4) . . ?
C49 C52 H52A 108.6 . . ?
C49 C52 H52B 108.6 . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.4 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C45 H45 109.1 . . ?
C43 C45 C46 112.3(8) . . ?
C43 C45 H45 109.3 . . ?
C44 C45 C46 111.5(6) . . ?
C44 C45 H45 109.2 . . ?
C44 C45 C43 105.3(7) . . ?
C16 C20 H20A 120.0 . . ?
C16 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C75 C74 H74 102.5 . . ?
C75 C74 C73 124.5(7) . . ?
C75 C74 C79 106.1(12) . . ?
C75 C74 C79A 121.7(9) . . ?
C73 C74 H74 102.5 . . ?
C73 C74 C79 115.6(11) . . ?
C73 C74 C79A 111.5(10) . . ?
C79 C74 H74 102.4 . . ?
C69 C75 C76A 126.5(7) . . ?
C74 C75 C69 120.0(6) . . ?
C74 C75 C76 122.7(8) . . ?
C74 C75 C76A 103.9(10) . . ?
C76 C75 C69 112.5(9) . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.5 . . ?
C31 C32 H32 122.1 . . ?
C31 C32 C33A 114.9(6) . . ?
H32A C32 H32B 107.5 . . ?
C33A C32 H32A 108.6 . . ?
C33A C32 H32B 108.5 . . ?
C33 C32 C31 115.9(8) . . ?
C33 C32 H32 122.0 . . ?
C70 C72 H72A 108.9 . . ?
C70 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 C70 113.6(6) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 108.8 . . ?
O4A C37A C38A 123.5(7) . . ?
O4A C37A C36A 114.7(8) . . ?
C38A C37A C36A 121.8(9) . . ?
C37A C38A H38A 119.4 . . ?
C34A C38A C37A 121.2(8) . . ?
C34A C38A H38A 119.4 . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.3 . . ?
C45 C43 H43C 109.6 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 O4 C39 116.9(9) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.3 . . ?
C45 C44 H44C 109.6 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34A C33A C32 117.2(10) . . ?
C35A C33A C32 124.5(8) . . ?
C35A C33A C34A 118.0(10) . . ?
C38A C34A C28 122.2(7) . . ?
C38A C34A C33A 118.2(10) . . ?
C33A C34A C28 119.1(8) . . ?
C74 C73 C72 114.5(6) . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.7 . . ?
C72 C73 H73A 108.5 . . ?
C72 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
O4A C39A H39A 109.5 . . ?
O4A C39A H39B 109.4 . . ?
O4A C39A H39C 109.6 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C36A C40A 118.9(9) . . ?
C35A C36A C37A 115.5(11) . . ?
C35A C36A C40A 125.4(11) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(10) . . ?
C77 C76 H76 120.0 . . ?
C3 C1 H1A 109.9 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.6 . . ?
H1A C1 H1B 109.3 . . ?
H1A C1 H1C 109.3 . . ?
H1B C1 H1C 109.3 . . ?
C33A C35A C36A 124.9(11) . . ?
C33A C35A H35A 117.6 . . ?
C36A C35A H35A 117.5 . . ?
C77 O8 C80 117.1(9) . . ?
O8 C80 H80A 109.4 . . ?
O8 C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C77 O8 122.0(11) . . ?
C76 C77 C78 124.3(11) . . ?
O8 C77 C78 113.7(12) . . ?
C74 C79 H79 118.3 . . ?
C78 C79 C74 123.5(16) . . ?
C78 C79 H79 118.2 . . ?
C38 C37 O4 119.8(11) . . ?
C36 C37 O4 115.0(11) . . ?
C36 C37 C38 125.0(12) . . ?
C36 C35 H35 121.7 . . ?
C36 C35 C33 116.5(16) . . ?
C33 C35 H35 121.9 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C34 119.1(12) . . ?
C34 C38 H38 120.4 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.3 . . ?
C3 C2 H2C 109.7 . . ?
H2A C2 H2B 109.4 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.4 . . ?
O4 C39 H39D 109.4 . . ?
O4 C39 H39E 109.4 . . ?
O4 C39 H39F 109.6 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C36 C40 H40 113.5 . . ?
C36 C40 C41 102.8(14) . . ?
C36 C40 C42 107.4(15) . . ?
C41 C40 H40 112.8 . . ?
C42 C40 H40 114.0 . . ?
C42 C40 C41 105(3) . . ?
C78 C81 C83 105(3) . . ?
C82 C81 C78 114(2) . . ?
C82 C81 C83 123(4) . . ?
C36A C40A H40A 108.2 . . ?
C36A C40A C42A 104.9(14) . . ?
C41A C40A C36A 109.6(13) . . ?
C41A C40A H40A 108.3 . . ?
C41A C40A C42A 117(2) . . ?
C42A C40A H40A 108.4 . . ?
C37 C36 C35 119.4(14) . . ?
C37 C36 C40 120.3(13) . . ?
C35 C36 C40 120.0(13) . . ?
C40A C41A H41A 109.8 . . ?
C40A C41A H41B 109.3 . . ?
C40A C41A H41C 109.4 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C77A O8A C80A 116.0(10) . . ?
O8A C80A H80D 109.5 . . ?
O8A C80A H80E 109.4 . . ?
O8A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C78A C77A O8A 118.1(12) . . ?
C78A C77A C76A 117.5(12) . . ?
C76A C77A O8A 123.8(13) . . ?
C82A C81A H81A 108.4 . . ?
C82A C81A C78A 110(3) . . ?
C78A C81A H81A 108.6 . . ?
C83A C81A C82A 120(3) . . ?
C83A C81A H81A 109.1 . . ?
C83A C81A C78A 100(2) . . ?
C77A C78A C81A 121.3(15) . . ?
C79A C78A C77A 117.4(12) . . ?
C79A C78A C81A 121.1(16) . . ?
C40 C41 H41D 124.9 . . ?
C40 C41 H41E 123.6 . . ?
C40 C41 H41F 123.9 . . ?
H41D C41 H41E 91.4 . . ?
H41D C41 H41F 91.4 . . ?
H41E C41 H41F 91.9 . . ?
C77 C78 C81 122.3(16) . . ?
C79 C78 C77 114.0(13) . . ?
C79 C78 C81 123.5(16) . . ?
C40A C42A H42A 112.3 . . ?
C40A C42A H42B 112.6 . . ?
C40A C42A H42C 112.3 . . ?
H42A C42A H42B 106.4 . . ?
H42A C42A H42C 106.4 . . ?
H42B C42A H42C 106.3 . . ?
C75 C76A H76A 115.3 . . ?
C77A C76A C75 129.4(10) . . ?
C77A C76A H76A 115.3 . . ?
C81 C82 H82A 122.3 . . ?
C81 C82 H82B 122.2 . . ?
C81 C82 H82C 122.3 . . ?
H82A C82 H82B 94.2 . . ?
H82A C82 H82C 94.1 . . ?
H82B C82 H82C 94.1 . . ?
C40 C42 H42D 109.1 . . ?
C40 C42 H42E 110.5 . . ?
C40 C42 H42F 110.3 . . ?
H42D C42 H42E 108.8 . . ?
H42D C42 H42F 109.1 . . ?
H42E C42 H42F 109.0 . . ?
C38 C34 C28 123.1(10) . . ?
C33 C34 C28 120.3(9) . . ?
C33 C34 C38 116.2(11) . . ?
C32 C33 C35 109.4(13) . . ?
C32 C33 C34 127.0(11) . . ?
C34 C33 C35 122.6(11) . . ?
C74 C79A H79A 117.4 . . ?
C78A C79A C74 125.3(13) . . ?
C78A C79A H79A 117.3 . . ?
C81 C83 H83A 111.1 . . ?
C81 C83 H83B 110.1 . . ?
C81 C83 H83C 107.4 . . ?
H83A C83 H83B 109.4 . . ?
H83A C83 H83C 109.3 . . ?
H83B C83 H83C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C59 1.210(5) . ?
O2 C18 1.207(6) . ?
O7 C67 1.234(6) . ?
O3 C26 1.242(5) . ?
O1 C5 1.384(6) . ?
O1 C10 1.430(8) . ?
C59 C58 1.531(5) . ?
C59 C60 1.505(5) . ?
O5 C00C 1.373(7) . ?
O5 C51 1.431(7) . ?
C58 C57 1.542(4) . ?
C58 C62 1.522(6) . ?
C58 C66 1.532(6) . ?
C67 C64 1.476(5) . ?
C67 C68 1.513(7) . ?
C23 C26 1.458(5) . ?
C23 C24 1.342(6) . ?
C23 C22 1.505(7) . ?
C64 C65 1.310(6) . ?
C64 C63 1.520(6) . ?
C00C C47 1.401(6) . ?
C00C C46 1.415(7) . ?
C26 C27 1.491(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(6) . ?
C48 C55 1.524(6) . ?
C48 C49 1.407(6) . ?
C17 C18 1.548(5) . ?
C17 C21 1.519(6) . ?
C17 C16 1.546(5) . ?
C17 C25 1.532(8) . ?
C18 C19 1.523(5) . ?
C65 C66 1.526(4) . ?
C65 C70 1.511(6) . ?
C24 C29 1.488(7) . ?
C24 C25 1.508(5) . ?
C5 C6 1.378(6) . ?
C5 C4 1.420(8) . ?
C57 C54 1.517(6) . ?
C57 C61 1.311(8) . ?
C7 C8 1.371(6) . ?
C7 C6 1.413(5) . ?
C7 C14 1.516(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.534(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.534(5) . ?
C29 H29 1.0000 . ?
C29 C28 1.563(7) . ?
C29 C31 1.533(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C8 C11 1.516(6) . ?
C8 C9 1.402(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C55 1.562(4) . ?
C55 C54 1.556(5) . ?
C55 C56 1.527(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C54 H54 1.0000 . ?
C54 C53 1.533(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C14 1.562(5) . ?
C6 H6 0.9500 . ?
C14 C13 1.552(5) . ?
C14 C15 1.534(7) . ?
C4 C9 1.372(8) . ?
C4 C3 1.519(7) . ?
C49 C50 1.386(7) . ?
C49 C52 1.507(7) . ?
C9 H9 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.518(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.512(8) . ?
C69 C70 1.551(7) . ?
C69 C75 1.529(9) . ?
C69 C71 1.451(12) . ?
O4A C37A 1.358(11) . ?
O4A C39A 1.468(9) . ?
C13 H13 1.0000 . ?
C13 C12 1.532(5) . ?
C13 C16 1.502(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16 C20 1.321(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C28 C27 1.513(7) . ?
C28 C30 1.509(10) . ?
C28 C34A 1.588(13) . ?
C28 C34 1.627(14) . ?
C70 H70 1.0000 . ?
C70 C72 1.515(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C46 C50 1.351(9) . ?
C46 C45 1.539(8) . ?
C3 H3 0.9500 . ?
C3 C1 1.401(16) . ?
C3 C2 1.55(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50 0.9500 . ?
C61 H61A 0.9500 . ?
C61 H61B 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.540(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C43 1.542(13) . ?
C45 C44 1.516(13) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C74 H74 1.0000 . ?
C74 C75 1.409(12) . ?
C74 C73 1.469(11) . ?
C74 C79 1.69(3) . ?
C74 C79A 1.49(2) . ?
C75 C76 1.524(16) . ?
C75 C76A 1.558(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33A 1.754(17) . ?
C32 C33 1.296(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.512(9) . ?
C37A C38A 1.368(12) . ?
C37A C36A 1.381(11) . ?
C38A H38A 0.9500 . ?
C38A C34A 1.347(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O4 C37 1.372(13) . ?
O4 C39 1.500(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C33A C34A 1.425(13) . ?
C33A C35A 1.34(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C36A C35A 1.363(19) . ?
C36A C40A 1.570(17) . ?
C76 H76 0.9500 . ?
C76 C77 1.336(17) . ?
C1 H1A 0.9819 . ?
C1 H1B 0.9818 . ?
C1 H1C 0.9818 . ?
C35A H35A 0.9500 . ?
O8 C80 1.450(17) . ?
O8 C77 1.424(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77 C78 1.42(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.37(2) . ?
C37 C38 1.394(16) . ?
C37 C36 1.342(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.41(2) . ?
C35 C33 1.51(3) . ?
C38 H38 0.9500 . ?
C38 C34 1.478(17) . ?
C2 H2A 0.9807 . ?
C2 H2B 0.9807 . ?
C2 H2C 0.9807 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 H40 1.0000 . ?
C40 C36 1.52(2) . ?
C40 C41 1.77(4) . ?
C40 C42 1.53(3) . ?
C81 C78 1.53(3) . ?
C81 C82 1.39(6) . ?
C81 C83 1.68(6) . ?
C82A C81A 1.27(5) . ?
C40A H40A 1.0000 . ?
C40A C41A 1.43(3) . ?
C40A C42A 1.62(3) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
O8A C80A 1.421(18) . ?
O8A C77A 1.390(14) . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C77A C78A 1.36(2) . ?
C77A C76A 1.368(17) . ?
C81A H81A 1.0000 . ?
C81A C78A 1.68(3) . ?
C81A C83A 1.23(6) . ?
C78A C79A 1.30(2) . ?
C41 H41D 1.1667 . ?
C41 H41E 1.1520 . ?
C41 H41F 1.1551 . ?
C42A H42A 1.0120 . ?
C42A H42B 1.0128 . ?
C42A H42C 1.0120 . ?
C76A H76A 0.9500 . ?
C82 H82A 1.0952 . ?
C82 H82B 1.0951 . ?
C82 H82C 1.0954 . ?
C42 H42D 0.9846 . ?
C42 H42E 0.9854 . ?
C42 H42F 0.9853 . ?
C34 C33 1.369(18) . ?
C79A H79A 0.9500 . ?
C83 H83A 0.9810 . ?
C83 H83B 0.9809 . ?
C83 H83C 0.9807 . ?
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
O6 C59 C58 C57 -118.1(4) . . . . ?
O6 C59 C58 C62 3.5(5) . . . . ?
O6 C59 C58 C66 124.7(4) . . . . ?
O6 C59 C60 C55 115.7(4) . . . . ?
O2 C18 C19 C14 116.1(4) . . . . ?
O7 C67 C64 C65 -176.6(4) . . . . ?
O7 C67 C64 C63 6.5(6) . . . . ?
O7 C67 C68 C69 148.3(5) . . . . ?
O3 C26 C27 C28 150.6(5) . . . . ?
O1 C5 C6 C7 -179.2(5) . . . . ?
O1 C5 C4 C9 177.9(5) . . . . ?
O1 C5 C4 C3 -2.9(8) . . . . ?
C59 C58 C57 C54 -57.4(5) . . . . ?
C59 C58 C57 C61 122.8(6) . . . . ?
C59 C58 C62 C63 64.5(5) . . . . ?
C59 C58 C66 C65 -80.3(4) . . . . ?
C59 C60 C55 C48 175.4(3) . . . . ?
C59 C60 C55 C54 54.4(4) . . . . ?
C59 C60 C55 C56 -65.2(4) . . . . ?
O5 C00C C47 C48 -176.8(4) . . . . ?
O5 C00C C46 C50 176.6(4) . . . . ?
O5 C00C C46 C45 -7.9(6) . . . . ?
C58 C59 C60 C55 -58.3(4) . . . . ?
C58 C57 C54 C55 62.8(4) . . . . ?
C58 C57 C54 C53 -170.1(4) . . . . ?
C58 C62 C63 C64 45.2(5) . . . . ?
C67 C64 C65 C66 -177.4(3) . . . . ?
C67 C64 C65 C70 -3.8(6) . . . . ?
C67 C64 C63 C62 162.6(3) . . . . ?
C67 C68 C69 C70 56.5(6) . . . . ?
C67 C68 C69 C75 173.6(8) . . . . ?
C67 C68 C69 C71 -68.3(6) . . . . ?
C23 C26 C27 C28 -33.8(7) . . . . ?
C23 C24 C29 C28 29.9(5) . . . . ?
C23 C24 C29 C31 159.1(4) . . . . ?
C23 C24 C25 C17 -16.5(5) . . . . ?
C23 C22 C21 C17 43.0(5) . . . . ?
C64 C67 C68 C69 -34.9(7) . . . . ?
C64 C65 C66 C58 -15.0(5) . . . . ?
C64 C65 C70 C69 28.5(7) . . . . ?
C64 C65 C70 C72 157.5(5) . . . . ?
C00C C47 C48 C55 179.6(3) . . . . ?
C00C C47 C48 C49 0.7(5) . . . . ?
C00C C46 C50 C49 0.0(7) . . . . ?
C00C C46 C45 C43 172.8(7) . . . . ?
C00C C46 C45 C44 -69.2(9) . . . . ?
C26 C23 C24 C29 -3.9(5) . . . . ?
C26 C23 C24 C25 -177.7(3) . . . . ?
C26 C23 C22 C21 164.6(3) . . . . ?
C47 C00C C46 C50 -1.1(6) . . . . ?
C47 C00C C46 C45 174.4(4) . . . . ?
C47 C48 C55 C60 43.7(4) . . . . ?
C47 C48 C55 C54 162.8(3) . . . . ?
C47 C48 C55 C56 -75.3(4) . . . . ?
C47 C48 C49 C50 -1.7(5) . . . . ?
C47 C48 C49 C52 178.3(4) . . . . ?
C48 C55 C54 C57 -178.8(3) . . . . ?
C48 C55 C54 C53 50.7(4) . . . . ?
C48 C49 C50 C46 1.5(7) . . . . ?
C48 C49 C52 C53 -13.2(6) . . . . ?
C17 C18 C19 C14 -59.0(5) . . . . ?
C18 C17 C21 C22 64.5(5) . . . . ?
C18 C17 C16 C13 -56.1(6) . . . . ?
C18 C17 C16 C20 122.1(6) . . . . ?
C18 C17 C25 C24 -78.5(4) . . . . ?
C18 C19 C14 C7 175.5(3) . . . . ?
C18 C19 C14 C13 54.1(5) . . . . ?
C18 C19 C14 C15 -65.4(4) . . . . ?
C65 C64 C63 C62 -14.3(5) . . . . ?
C65 C70 C72 C73 172.2(8) . . . . ?
C24 C23 C26 O3 -179.0(4) . . . . ?
C24 C23 C26 C27 5.5(6) . . . . ?
C24 C23 C22 C21 -13.2(5) . . . . ?
C24 C29 C28 C27 -54.0(5) . . . . ?
C24 C29 C28 C30 65.3(6) . . . . ?
C24 C29 C28 C34A 173.7(5) . . . . ?
C24 C29 C28 C34 -162.0(5) . . . . ?
C24 C29 C31 C32 173.1(6) . . . . ?
C5 C4 C9 C8 1.4(8) . . . . ?
C5 C4 C3 C1 173.5(15) . . . . ?
C5 C4 C3 C2 -86.7(18) . . . . ?
C57 C58 C62 C63 -179.3(3) . . . . ?
C57 C58 C66 C65 165.9(3) . . . . ?
C57 C54 C53 C52 168.0(4) . . . . ?
C7 C8 C11 C12 -14.6(7) . . . . ?
C7 C8 C9 C4 1.9(7) . . . . ?
C7 C14 C13 C12 50.7(5) . . . . ?
C7 C14 C13 C16 -178.5(4) . . . . ?
C22 C23 C26 O3 3.1(5) . . . . ?
C22 C23 C26 C27 -172.4(4) . . . . ?
C22 C23 C24 C29 173.7(4) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C62 C58 C57 C54 -178.9(4) . . . . ?
C62 C58 C57 C61 1.3(7) . . . . ?
C62 C58 C66 C65 43.6(4) . . . . ?
C29 C24 C25 C17 169.5(3) . . . . ?
C29 C28 C27 C26 55.4(6) . . . . ?
C29 C28 C34A C38A 155.8(7) . . . . ?
C29 C28 C34A C33A -16.0(11) . . . . ?
C29 C28 C34 C38 139.5(12) . . . . ?
C29 C28 C34 C33 -48.0(14) . . . . ?
C29 C31 C32 C33A 46.6(11) . . . . ?
C29 C31 C32 C33 14.0(15) . . . . ?
C66 C58 C57 C54 61.7(4) . . . . ?
C66 C58 C57 C61 -118.1(6) . . . . ?
C66 C58 C62 C63 -59.1(5) . . . . ?
C66 C65 C70 C69 -157.6(4) . . . . ?
C66 C65 C70 C72 -28.6(7) . . . . ?
C8 C7 C6 C5 1.2(7) . . . . ?
C8 C7 C14 C19 -137.8(4) . . . . ?
C8 C7 C14 C13 -18.5(5) . . . . ?
C8 C7 C14 C15 103.7(4) . . . . ?
C8 C11 C12 C13 46.3(6) . . . . ?
C60 C59 C58 C57 55.8(4) . . . . ?
C60 C59 C58 C62 177.4(3) . . . . ?
C60 C59 C58 C66 -61.3(4) . . . . ?
C60 C55 C54 C57 -57.0(4) . . . . ?
C60 C55 C54 C53 172.5(4) . . . . ?
C55 C48 C49 C50 179.3(3) . . . . ?
C55 C48 C49 C52 -0.6(6) . . . . ?
C55 C54 C53 C52 -65.0(5) . . . . ?
C11 C8 C9 C4 -179.7(5) . . . . ?
C63 C64 C65 C66 -0.7(6) . . . . ?
C63 C64 C65 C70 172.9(4) . . . . ?
C54 C53 C52 C49 45.0(5) . . . . ?
C19 C14 C13 C12 172.3(4) . . . . ?
C19 C14 C13 C16 -56.9(5) . . . . ?
C6 C5 C4 C9 -3.4(7) . . . . ?
C6 C5 C4 C3 175.7(6) . . . . ?
C6 C7 C8 C11 178.5(5) . . . . ?
C6 C7 C8 C9 -3.2(6) . . . . ?
C6 C7 C14 C19 44.0(5) . . . . ?
C6 C7 C14 C13 163.2(4) . . . . ?
C6 C7 C14 C15 -74.5(5) . . . . ?
C14 C7 C8 C11 0.3(7) . . . . ?
C14 C7 C8 C9 178.6(4) . . . . ?
C14 C7 C6 C5 179.5(4) . . . . ?
C14 C13 C12 C11 -65.7(6) . . . . ?
C14 C13 C16 C17 61.8(6) . . . . ?
C14 C13 C16 C20 -116.4(6) . . . . ?
C4 C5 C6 C7 2.2(7) . . . . ?
C49 C48 C55 C60 -137.4(4) . . . . ?
C49 C48 C55 C54 -18.2(4) . . . . ?
C49 C48 C55 C56 103.7(4) . . . . ?
C9 C8 C11 C12 167.1(4) . . . . ?
C9 C4 C3 C1 -7.4(17) . . . . ?
C9 C4 C3 C2 92.4(18) . . . . ?
C21 C17 C18 O2 3.4(6) . . . . ?
C21 C17 C18 C19 178.6(4) . . . . ?
C21 C17 C16 C13 -177.4(4) . . . . ?
C21 C17 C16 C20 0.8(8) . . . . ?
C21 C17 C25 C24 44.3(4) . . . . ?
C68 C67 C64 C65 6.7(6) . . . . ?
C68 C67 C64 C63 -170.3(4) . . . . ?
C68 C69 C70 C65 -53.5(6) . . . . ?
C68 C69 C70 C72 174.6(5) . . . . ?
C68 C69 C75 C74 -143.7(15) . . . . ?
C68 C69 C75 C76 60.1(14) . . . . ?
C68 C69 C75 C76A -3.0(17) . . . . ?
C69 C70 C72 C73 -58.2(10) . . . . ?
C69 C75 C76 C77 165.5(15) . . . . ?
C69 C75 C76A C77A -167.7(15) . . . . ?
O4A C37A C38A C34A -177.8(8) . . . . ?
O4A C37A C36A C35A 176.4(12) . . . . ?
O4A C37A C36A C40A 1.1(16) . . . . ?
C12 C13 C16 C17 -170.8(4) . . . . ?
C12 C13 C16 C20 11.1(8) . . . . ?
C56 C55 C54 C57 60.7(4) . . . . ?
C56 C55 C54 C53 -69.8(4) . . . . ?
C16 C17 C18 O2 -119.1(5) . . . . ?
C16 C17 C18 C19 56.1(5) . . . . ?
C16 C17 C21 C22 -179.2(4) . . . . ?
C16 C17 C25 C24 168.5(3) . . . . ?
C16 C13 C12 C11 165.8(4) . . . . ?
C25 C17 C18 O2 124.0(4) . . . . ?
C25 C17 C18 C19 -60.9(4) . . . . ?
C25 C17 C21 C22 -57.6(5) . . . . ?
C25 C17 C16 C13 61.8(5) . . . . ?
C25 C17 C16 C20 -120.1(7) . . . . ?
C25 C24 C29 C28 -156.3(4) . . . . ?
C25 C24 C29 C31 -27.0(6) . . . . ?
C28 C29 C31 C32 -56.6(8) . . . . ?
C28 C34 C33 C32 13(3) . . . . ?
C28 C34 C33 C35 -179.9(16) . . . . ?
C70 C65 C66 C58 170.9(4) . . . . ?
C70 C69 C75 C74 -27.3(18) . . . . ?
C70 C69 C75 C76 176.6(10) . . . . ?
C70 C69 C75 C76A 113.5(13) . . . . ?
C70 C72 C73 C74 26.5(18) . . . . ?
C27 C28 C34A C38A 27.3(10) . . . . ?
C27 C28 C34A C33A -144.5(9) . . . . ?
C27 C28 C34 C38 31.4(14) . . . . ?
C27 C28 C34 C33 -156.1(13) . . . . ?
C15 C14 C13 C12 -70.3(5) . . . . ?
C15 C14 C13 C16 60.5(4) . . . . ?
C46 C00C C47 C48 0.8(6) . . . . ?
C3 C4 C9 C8 -177.7(6) . . . . ?
C51 O5 C00C C47 -4.0(6) . . . . ?
C51 O5 C00C C46 178.3(4) . . . . ?
C50 C49 C52 C53 166.9(4) . . . . ?
C50 C46 C45 C43 -12.0(9) . . . . ?
C50 C46 C45 C44 106.0(8) . . . . ?
C61 C57 C54 C55 -117.4(6) . . . . ?
C61 C57 C54 C53 9.7(7) . . . . ?
C31 C29 C28 C27 174.4(4) . . . . ?
C31 C29 C28 C30 -66.4(6) . . . . ?
C31 C29 C28 C34A 42.1(7) . . . . ?
C31 C29 C28 C34 66.4(6) . . . . ?
C31 C32 C33A C34A -19.9(15) . . . . ?
C31 C32 C33A C35A 166.6(15) . . . . ?
C31 C32 C33 C35 -161.0(14) . . . . ?
C31 C32 C33 C34 7(2) . . . . ?
C10 O1 C5 C6 -2.5(8) . . . . ?
C10 O1 C5 C4 176.2(6) . . . . ?
C52 C49 C50 C46 -178.6(5) . . . . ?
C30 C28 C27 C26 -65.0(7) . . . . ?
C30 C28 C34A C38A -86.4(8) . . . . ?
C30 C28 C34A C33A 101.8(9) . . . . ?
C30 C28 C34 C38 -98.9(12) . . . . ?
C30 C28 C34 C33 73.6(15) . . . . ?
C45 C46 C50 C49 -175.2(5) . . . . ?
C74 C75 C76 C77 10(3) . . . . ?
C74 C75 C76A C77A -22(2) . . . . ?
C74 C79 C78 C77 29(3) . . . . ?
C74 C79 C78 C81 -157(3) . . . . ?
C75 C69 C70 C65 -171.6(7) . . . . ?
C75 C69 C70 C72 56.6(8) . . . . ?
C75 C74 C73 C72 4(3) . . . . ?
C75 C74 C79 C78 -34(3) . . . . ?
C75 C74 C79A C78A 9(3) . . . . ?
C75 C76 C77 O8 163.4(16) . . . . ?
C75 C76 C77 C78 -19(3) . . . . ?
C71 C69 C70 C65 70.6(7) . . . . ?
C71 C69 C70 C72 -61.3(7) . . . . ?
C71 C69 C75 C74 94.8(17) . . . . ?
C71 C69 C75 C76 -61.4(12) . . . . ?
C71 C69 C75 C76A -124.5(14) . . . . ?
C32 C33A C34A C28 4.2(14) . . . . ?
C32 C33A C34A C38A -168.0(9) . . . . ?
C32 C33A C35A C36A 165.3(14) . . . . ?
C37A C38A C34A C28 -174.1(8) . . . . ?
C37A C38A C34A C33A -2.3(14) . . . . ?
C37A C36A C35A C33A 6(3) . . . . ?
C37A C36A C40A C41A 97(2) . . . . ?
C37A C36A C40A C42A -136.7(19) . . . . ?
C38A C37A C36A C35A -1.7(18) . . . . ?
C38A C37A C36A C40A -177.0(11) . . . . ?
O4 C37 C38 C34 -177.0(13) . . . . ?
O4 C37 C36 C35 -176.8(17) . . . . ?
O4 C37 C36 C40 -3(2) . . . . ?
C34A C28 C27 C26 -168.9(5) . . . . ?
C34A C33A C35A C36A -8(3) . . . . ?
C73 C74 C75 C69 -3(3) . . . . ?
C73 C74 C75 C76 150.7(18) . . . . ?
C73 C74 C75 C76A -151.4(18) . . . . ?
C73 C74 C79 C78 -176(2) . . . . ?
C73 C74 C79A C78A 172(2) . . . . ?
C39A O4A C37A C38A -10.4(14) . . . . ?
C39A O4A C37A C36A 171.5(9) . . . . ?
C36A C37A C38A C34A 0.2(15) . . . . ?
C76 C77 C78 C79 -1(3) . . . . ?
C76 C77 C78 C81 -176(2) . . . . ?
C35A C33A C34A C28 178.1(13) . . . . ?
C35A C33A C34A C38A 6.0(19) . . . . ?
C35A C36A C40A C41A -78(2) . . . . ?
C35A C36A C40A C42A 48(2) . . . . ?
O8 C77 C78 C79 177(2) . . . . ?
O8 C77 C78 C81 3(3) . . . . ?
C80 O8 C77 C76 -7(3) . . . . ?
C80 O8 C77 C78 175(2) . . . . ?
C79 C74 C75 C69 -141.1(14) . . . . ?
C79 C74 C75 C76 13(2) . . . . ?
C79 C74 C73 C72 138.9(15) . . . . ?
C37 C38 C34 C28 174.1(11) . . . . ?
C37 C38 C34 C33 1(2) . . . . ?
C38 C37 C36 C35 8(3) . . . . ?
C38 C37 C36 C40 -178.7(16) . . . . ?
C38 C34 C33 C32 -173.7(16) . . . . ?
C38 C34 C33 C35 -7(3) . . . . ?
C39 O4 C37 C38 -2(2) . . . . ?
C39 O4 C37 C36 -177.7(15) . . . . ?
C82A C81A C78A C77A 50(4) . . . . ?
C82A C81A C78A C79A -134(3) . . . . ?
C40A C36A C35A C33A -179.0(17) . . . . ?
C36 C37 C38 C34 -2(2) . . . . ?
C36 C35 C33 C32 -178.6(17) . . . . ?
C36 C35 C33 C34 13(3) . . . . ?
O8A C77A C78A C81A -6(3) . . . . ?
O8A C77A C78A C79A 179(2) . . . . ?
O8A C77A C76A C75 -156.4(16) . . . . ?
C80A O8A C77A C78A -175.1(18) . . . . ?
C80A O8A C77A C76A -5(3) . . . . ?
C77A C78A C79A C74 -19(4) . . . . ?
C81A C78A C79A C74 165(2) . . . . ?
C78A C77A C76A C75 14(3) . . . . ?
C41 C40 C36 C37 -96(2) . . . . ?
C41 C40 C36 C35 78(2) . . . . ?
C76A C77A C78A C81A -177(2) . . . . ?
C76A C77A C78A C79A 8(3) . . . . ?
C82 C81 C78 C77 81(4) . . . . ?
C82 C81 C78 C79 -93(4) . . . . ?
C42 C40 C36 C37 153(2) . . . . ?
C42 C40 C36 C35 -33(3) . . . . ?
C34 C28 C27 C26 155.7(7) . . . . ?
C33 C35 C36 C37 -12(3) . . . . ?
C33 C35 C36 C40 174.0(17) . . . . ?
C79A C74 C75 C69 158.3(16) . . . . ?
C79A C74 C75 C76A 10(2) . . . . ?
C79A C74 C73 C72 -158.7(15) . . . . ?
C83A C81A C78A C77A -77(3) . . . . ?
C83A C81A C78A C79A 98(3) . . . . ?
C83 C81 C78 C77 -142(3) . . . . ?
C83 C81 C78 C79 44(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.2(3)
2 -0.2(3)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.8966 10.6842 -2.1243 0.2927 0.6214 0.7268
3.1975 -6.4896 6.6840 -0.4291 -0.9027 0.0306
-4.4675 -2.3901 -2.0816 -0.1340 0.7291 -0.6712
2.7648 -8.1483 -1.9661 0.1555 -0.8225 -0.5471
-2.0142 8.8472 2.4163 -0.1352 0.7115 0.6895
3.7445 5.0236 2.7656 0.0896 -0.4946 0.8645
3.6418 3.7855 4.6079 -0.0733 -0.5421 0.8371
-2.0615 -1.4322 11.0104 -0.9494 0.2257 0.2185
0.9742 -2.2453 -10.4421 0.7838 -0.1849 -0.5928
-3.4487 -1.3503 -6.8928 0.2945 0.6261 -0.7219
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.367 0.520 0.989 466.2 123.9 '2.5 hexane'
