#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:12:04 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565860.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1565860
loop_
_publ_author_name
'Malinska, Maura'
_publ_section_title
;
 Insights into molecular recognition from the crystal structures of
 p-tert-butylcalix[6]arene complexed with different solvents
;
_journal_coeditor_code           ED5024
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              55
_journal_page_last               64
_journal_paper_doi               10.1107/S2052252521010678
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C66 H84 O6, C7 H8'
_chemical_formula_sum            'C73 H92 O6'
_chemical_formula_weight         1065.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.843(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1817(6)
_cell_length_b                   18.7393(6)
_cell_length_c                   19.4157(6)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      46.9300
_cell_measurement_theta_min      4.0120
_cell_volume                     6218.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      1.00  50.00   1.00   17.63    --    0.00 -99.00-180.00   49
  2  ω    -40.00  90.00   1.00   17.63    --    0.00  57.00-120.00  130
  3  ω    -96.00  -2.00   1.00   70.49    --  -59.50 125.00 -30.00   94
  4  ω     94.00 148.00   1.00   70.49    --   59.50 125.00 120.00   54
  5  ω     94.00 148.00   1.00   70.49    --   59.50 125.00-180.00   54
  6  ω     94.00 148.00   1.00   70.49    --   59.50 125.00  60.00   54
  7  ω    -34.00  66.00   1.00   70.49    --   59.50 -15.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024636000
_diffrn_orient_matrix_UB_12      0.0803965000
_diffrn_orient_matrix_UB_13      -0.0165914000
_diffrn_orient_matrix_UB_21      0.0830197000
_diffrn_orient_matrix_UB_22      -0.0045166000
_diffrn_orient_matrix_UB_23      -0.0230144000
_diffrn_orient_matrix_UB_31      -0.0349204000
_diffrn_orient_matrix_UB_32      -0.0165637000
_diffrn_orient_matrix_UB_33      -0.0745790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11419
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        46.850
_diffrn_reflns_theta_max         46.850
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²+17.3694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4242
_reflns_number_total             5095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5024.cif
_cod_data_source_block           5_x6_toluene
_cod_original_cell_volume        6218.9(3)
_cod_database_code               1565860
_chemical_oxdiff_formula         'C50 H30 O6 '
_chemical_oxdiff_usercomment     'colourless needle, 100 K'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.948
_reflns_odcompleteness_completeness 89.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     47.25
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C7-C10
 1.54 with sigma of 0.02
 C62-C58 = C62-C63 = C62-C64 = C62-C65
 1.54 with sigma of 0.02
 C40-C36 = C40-C41 = C40-C42 = C40-C43
 1.54 with sigma of 0.02
 C18-C14 = C18-C19 = C18-C20 = C18-C21
 1.54 with sigma of 0.02
 C51-C47 = C51-C52 = C51-C53 = C51-C54 = C51-C52A = C51-C53A = C51-C54A
 1.54 with sigma of 0.005
 C29-C25 = C29-C30 = C29-C31 = C29-C32
 1.54 with sigma of 0.005
 C7-C8A
 1.54 with sigma of 0.02
 C7-C4 = C7-C8 = C7-C9 = C7-C10 = C7-C8A = C7-C9A = C7-C10A
 1.54 with sigma of 0.01
 C54A-C52A
 2.51 with sigma of 0.04
 C8-C4
 2.51 with sigma of 0.04
 C47-C52A
 2.51 with sigma of 0.04
 C47-C54
 2.51 with sigma of 0.04
 C47-C52
 2.51 with sigma of 0.04
 C9-C10
 2.51 with sigma of 0.04
 C9-C4
 2.51 with sigma of 0.04
 C53A-C54A
 2.51 with sigma of 0.04
 C8-C10
 2.51 with sigma of 0.04
 C53A-C52A
 2.51 with sigma of 0.04
 C53-C52
 2.51 with sigma of 0.04
 C54-C53
 2.51 with sigma of 0.04
 C8-C9
 2.51 with sigma of 0.04
 C47-C54A
 2.51 with sigma of 0.04
 C52-C54
 2.51 with sigma of 0.04
 C47-C53
 2.51 with sigma of 0.04
 C4-C10
 2.51 with sigma of 0.04
 C47-C53A
 2.51 with sigma of 0.04
 C4-C10A
 2.51 with sigma of 0.04
 C10A-C8A
 2.51 with sigma of 0.04
 C8A-C4
 2.51 with sigma of 0.04
 C9A-C10A
 2.51 with sigma of 0.04
 C4-C9A
 2.51 with sigma of 0.04
 C8A-C9A
 2.51 with sigma of 0.04
3. Rigid bond restraints
 C7, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C51 \\sim C52: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C7 \\sim C8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.1
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(1)
 Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C55(H55A,
 H55B), C66(H66A,H66B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5A), C13(H13), C15(H15), C24(H24), C26(H26), C35(H35), C37(H37),
 C46(H46), C48(H48), C57(H57), C59(H59), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C8A(H8AA,H8AB,
 H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C52A(H52D,H52E,H52F),
 C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C73(H73A,H73B,H73C)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6)
;
_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.695
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.2281(2) 0.96940(18) -0.05778(17) 0.0197(10) Uani 1 1 d . . . . .
H1 H 0.269536 0.969753 -0.030741 0.030 Uiso 1 1 calc GR . . . .
O2 O 0.1575(2) 1.01477(19) 0.04911(18) 0.0219(10) Uani 1 1 d . U . . .
H2 H 0.158040 0.989947 0.013131 0.033 Uiso 1 1 calc GR . . . .
O3 O 0.1629(2) 0.9417(2) 0.16576(18) 0.0280(11) Uani 1 1 d . . . . .
H3 H 0.152640 0.962731 0.127706 0.042 Uiso 1 1 calc GR . . . .
O4 O 0.2514(2) 0.83125(19) 0.18817(17) 0.0189(10) Uani 1 1 d . . . . .
H4 H 0.218330 0.863254 0.176715 0.028 Uiso 1 1 calc GR . . . .
O5 O 0.3599(2) 0.9144(2) 0.15188(18) 0.0229(10) Uani 1 1 d . . . . .
H5 H 0.333142 0.880516 0.165307 0.034 Uiso 1 1 calc GR . . . .
O6 O 0.3498(2) 0.98024(19) 0.03322(17) 0.0223(10) Uani 1 1 d . . . . .
H6 H 0.356859 0.963484 0.073495 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.2258(3) 1.0299(3) -0.1002(3) 0.0159(15) Uani 1 1 d . . . . .
C2 C 0.2937(3) 1.0546(3) -0.1251(3) 0.0130(13) Uani 1 1 d . U . . .
C3 C 0.2873(4) 1.1129(3) -0.1691(3) 0.0182(15) Uani 1 1 d . . . . .
H3A H 0.333079 1.129806 -0.187357 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2162(3) 1.1481(3) -0.1879(2) 0.0170(15) Uani 1 1 d D . . . .
C5 C 0.1500(4) 1.1211(3) -0.1609(3) 0.0171(15) Uani 1 1 d . U . . .
H5A H 0.101058 1.143641 -0.173141 0.020 Uiso 1 1 calc R . . . .
C6 C 0.1529(3) 1.0619(3) -0.1166(3) 0.0154(14) Uani 1 1 d . . . . .
C7 C 0.2121(3) 1.2107(3) -0.2393(2) 0.0234(16) Uani 1 1 d D U . . .
C8 C 0.2387(7) 1.1840(5) -0.3079(4) 0.035(3) Uani 0.792(17) 1 d D . P A 1
H8A H 0.293358 1.168571 -0.300467 0.052 Uiso 0.792(17) 1 calc GR . P A 1
H8B H 0.233728 1.222688 -0.342032 0.052 Uiso 0.792(17) 1 calc GR . P A 1
H8C H 0.205798 1.143731 -0.325006 0.052 Uiso 0.792(17) 1 calc GR . P A 1
C9 C 0.1285(4) 1.2401(5) -0.2544(6) 0.035(3) Uani 0.792(17) 1 d D . P A 1
H9A H 0.093546 1.201842 -0.272994 0.053 Uiso 0.792(17) 1 calc GR . P A 1
H9B H 0.128272 1.278780 -0.288438 0.053 Uiso 0.792(17) 1 calc GR . P A 1
H9C H 0.110419 1.258430 -0.211555 0.053 Uiso 0.792(17) 1 calc GR . P A 1
C10 C 0.2669(7) 1.2708(5) -0.2127(6) 0.038(3) Uani 0.792(17) 1 d D . P A 1
H10A H 0.248457 1.291542 -0.170900 0.056 Uiso 0.792(17) 1 calc GR . P A 1
H10B H 0.267499 1.307752 -0.248356 0.056 Uiso 0.792(17) 1 calc GR . P A 1
H10C H 0.319831 1.251891 -0.201635 0.056 Uiso 0.792(17) 1 calc GR . P A 1
C11 C 0.0791(3) 1.0354(3) -0.0888(3) 0.0157(14) Uani 1 1 d . . . . .
H11A H 0.085855 0.984191 -0.077174 0.019 Uiso 1 1 calc R . . . .
H11B H 0.035364 1.039387 -0.125906 0.019 Uiso 1 1 calc R . . . .
C12 C 0.0566(3) 1.0748(3) -0.0251(3) 0.0139(14) Uani 1 1 d . . . . .
C13 C -0.0038(3) 1.1233(3) -0.0308(3) 0.0149(14) Uani 1 1 d . . . . .
H13 H -0.030865 1.131537 -0.075235 0.018 Uiso 1 1 calc R . . . .
C14 C -0.0272(3) 1.1613(3) 0.0261(3) 0.0158(15) Uani 1 1 d D . . . .
C15 C 0.0161(3) 1.1484(3) 0.0896(3) 0.0182(15) Uani 1 1 d . . . . .
H15 H 0.002715 1.173831 0.129031 0.022 Uiso 1 1 calc R . . . .
C16 C 0.0771(3) 1.1007(3) 0.0981(3) 0.0160(15) Uani 1 1 d . . . . .
C17 C 0.0966(3) 1.0633(3) 0.0403(3) 0.0159(15) Uani 1 1 d . . . . .
C18 C -0.0927(3) 1.2163(3) 0.0170(3) 0.0206(15) Uani 1 1 d D . . . .
C19 C -0.0615(4) 1.2835(3) -0.0159(4) 0.0407(19) Uani 1 1 d D . . . .
H19A H -0.018256 1.303476 0.015046 0.061 Uiso 1 1 calc GR . . . .
H19B H -0.103475 1.318925 -0.023343 0.061 Uiso 1 1 calc GR . . . .
H19C H -0.042687 1.271169 -0.060359 0.061 Uiso 1 1 calc GR . . . .
C20 C -0.1621(3) 1.1878(3) -0.0308(3) 0.0265(16) Uani 1 1 d D . . . .
H20A H -0.145045 1.176792 -0.076278 0.040 Uiso 1 1 calc GR . . . .
H20B H -0.203540 1.223918 -0.036016 0.040 Uiso 1 1 calc GR . . . .
H20C H -0.182234 1.144349 -0.010770 0.040 Uiso 1 1 calc GR . . . .
C21 C -0.1239(4) 1.2361(4) 0.0852(3) 0.0381(19) Uani 1 1 d D . . . .
H21A H -0.142022 1.192985 0.107178 0.057 Uiso 1 1 calc GR . . . .
H21B H -0.167519 1.269633 0.076292 0.057 Uiso 1 1 calc GR . . . .
H21C H -0.082080 1.258496 0.115941 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.1230(3) 1.0902(3) 0.1693(3) 0.0189(15) Uani 1 1 d . . . . .
H22A H 0.177288 1.076118 0.162591 0.023 Uiso 1 1 calc R . . . .
H22B H 0.125444 1.136292 0.194246 0.023 Uiso 1 1 calc R . . . .
C23 C 0.0882(3) 1.0342(3) 0.2140(3) 0.0145(14) Uani 1 1 d . . . . .
C24 C 0.0337(3) 1.0522(3) 0.2584(3) 0.0188(15) Uani 1 1 d . . . . .
H24 H 0.017919 1.100716 0.260389 0.023 Uiso 1 1 calc R . . . .
C25 C 0.0007(3) 1.0029(3) 0.3004(2) 0.0174(15) Uani 1 1 d D . . . .
C26 C 0.0270(3) 0.9327(3) 0.2977(3) 0.0180(15) Uani 1 1 d . . . . .
H26 H 0.007019 0.898327 0.327350 0.022 Uiso 1 1 calc R . . . .
C27 C 0.0812(3) 0.9108(3) 0.2535(3) 0.0142(14) Uani 1 1 d . . . . .
C28 C 0.1107(3) 0.9631(3) 0.2110(3) 0.0156(15) Uani 1 1 d . . . . .
C29 C -0.0642(3) 1.0259(2) 0.3444(2) 0.0270(16) Uani 1 1 d D . . . .
C30 C -0.1401(3) 1.0372(4) 0.2962(3) 0.052(2) Uani 1 1 d D . . . .
H30A H -0.131330 1.073475 0.261448 0.078 Uiso 1 1 calc GR . . . .
H30B H -0.181785 1.053148 0.323505 0.078 Uiso 1 1 calc GR . . . .
H30C H -0.155487 0.992199 0.272984 0.078 Uiso 1 1 calc GR . . . .
C31 C -0.0796(5) 0.9709(3) 0.3996(3) 0.061(2) Uani 1 1 d D . . . .
H31A H -0.097704 0.926233 0.377164 0.091 Uiso 1 1 calc GR . . . .
H31B H -0.119773 0.989119 0.427449 0.091 Uiso 1 1 calc GR . . . .
H31C H -0.031183 0.962134 0.429674 0.091 Uiso 1 1 calc GR . . . .
C32 C -0.0441(5) 1.0970(3) 0.3812(4) 0.056(2) Uani 1 1 d D . . . .
H32A H 0.005171 1.092096 0.410955 0.084 Uiso 1 1 calc GR . . . .
H32B H -0.086068 1.109933 0.409516 0.084 Uiso 1 1 calc GR . . . .
H32C H -0.038734 1.134314 0.346671 0.084 Uiso 1 1 calc GR . . . .
C33 C 0.1074(3) 0.8335(3) 0.2516(3) 0.0183(15) Uani 1 1 d . . . . .
H33A H 0.067470 0.803498 0.270915 0.022 Uiso 1 1 calc R . . . .
H33B H 0.109009 0.819421 0.202654 0.022 Uiso 1 1 calc R . . . .
C34 C 0.1860(3) 0.8172(3) 0.2905(3) 0.0137(14) Uani 1 1 d . . . . .
C35 C 0.1907(3) 0.7998(3) 0.3603(3) 0.0150(15) Uani 1 1 d . . . . .
H35 H 0.143811 0.796979 0.382231 0.018 Uiso 1 1 calc R . . . .
C36 C 0.2621(3) 0.7862(3) 0.3996(3) 0.0144(14) Uani 1 1 d D . . . .
C37 C 0.3290(4) 0.7914(3) 0.3663(3) 0.0148(14) Uani 1 1 d . . . . .
H37 H 0.378109 0.783265 0.392316 0.018 Uiso 1 1 calc R . . . .
C38 C 0.3279(3) 0.8082(3) 0.2963(3) 0.0128(14) Uani 1 1 d . . . . .
C39 C 0.2549(4) 0.8196(3) 0.2594(3) 0.0143(15) Uani 1 1 d . . . . .
C40 C 0.2624(3) 0.7658(3) 0.4763(3) 0.0194(15) Uani 1 1 d D . . . .
C41 C 0.2180(4) 0.8225(3) 0.5136(3) 0.0327(17) Uani 1 1 d D . . . .
H41A H 0.245475 0.868225 0.512601 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.215223 0.807894 0.561779 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.164956 0.827513 0.490339 0.049 Uiso 1 1 calc GR . . . .
C42 C 0.2218(4) 0.6930(3) 0.4810(3) 0.0293(17) Uani 1 1 d D . . . .
H42A H 0.167041 0.697031 0.461546 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.223962 0.678338 0.529580 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.248450 0.657441 0.454830 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.3453(3) 0.7605(3) 0.5128(3) 0.0234(15) Uani 1 1 d D . . . .
H43A H 0.374293 0.723345 0.490703 0.035 Uiso 1 1 calc GR . . . .
H43B H 0.342860 0.748465 0.561630 0.035 Uiso 1 1 calc GR . . . .
H43C H 0.372024 0.806432 0.509444 0.035 Uiso 1 1 calc GR . . . .
C44 C 0.4042(3) 0.8127(3) 0.2620(3) 0.0159(14) Uani 1 1 d . . . . .
H44A H 0.443744 0.781866 0.288034 0.019 Uiso 1 1 calc R . . . .
H44B H 0.394796 0.793449 0.214430 0.019 Uiso 1 1 calc R . . . .
C45 C 0.4378(3) 0.8877(3) 0.2584(3) 0.0172(15) Uani 1 1 d . . . . .
C46 C 0.4940(4) 0.9115(3) 0.3101(3) 0.0196(15) Uani 1 1 d . . . . .
H46 H 0.511420 0.879627 0.346469 0.024 Uiso 1 1 calc R . . . .
C47 C 0.5258(3) 0.9798(3) 0.3109(2) 0.0182(15) Uani 1 1 d D . . . .
C48 C 0.4978(3) 1.0253(3) 0.2578(3) 0.0174(15) Uani 1 1 d . . . . .
H48 H 0.518157 1.072435 0.257239 0.021 Uiso 1 1 calc R . . . .
C49 C 0.4411(3) 1.0049(3) 0.2056(3) 0.0141(14) Uani 1 1 d . . . . .
C50 C 0.4139(3) 0.9357(3) 0.2052(3) 0.0159(15) Uani 1 1 d . . . . .
C51 C 0.5865(3) 1.0054(2) 0.3693(2) 0.0275(17) Uani 1 1 d D U . . .
C52 C 0.6554(8) 0.9521(8) 0.3736(10) 0.056(7) Uani 0.393(12) 1 d D U P B 2
H52A H 0.636898 0.904591 0.385355 0.085 Uiso 0.393(12) 1 calc GR . P B 2
H52B H 0.696262 0.967761 0.409288 0.085 Uiso 0.393(12) 1 calc GR . P B 2
H52C H 0.676905 0.950060 0.328730 0.085 Uiso 0.393(12) 1 calc GR . P B 2
C53 C 0.6217(11) 1.0788(7) 0.3546(9) 0.041(6) Uani 0.393(12) 1 d D . P B 2
H53A H 0.640696 1.078203 0.308669 0.061 Uiso 0.393(12) 1 calc GR . P B 2
H53B H 0.665260 1.089082 0.389723 0.061 Uiso 0.393(12) 1 calc GR . P B 2
H53C H 0.581430 1.115658 0.355911 0.061 Uiso 0.393(12) 1 calc GR . P B 2
C54 C 0.5510(10) 1.0050(12) 0.4386(5) 0.054(7) Uani 0.393(12) 1 d D . P B 2
H54A H 0.508512 1.040039 0.437135 0.081 Uiso 0.393(12) 1 calc GR . P B 2
H54B H 0.591418 1.017258 0.475963 0.081 Uiso 0.393(12) 1 calc GR . P B 2
H54C H 0.530257 0.957371 0.446919 0.081 Uiso 0.393(12) 1 calc GR . P B 2
C55 C 0.4034(4) 1.0611(3) 0.1554(3) 0.0192(15) Uani 1 1 d . . . . .
H55A H 0.347057 1.049448 0.147152 0.023 Uiso 1 1 calc R . . . .
H55B H 0.407285 1.107510 0.179989 0.023 Uiso 1 1 calc R . . . .
C56 C 0.4326(3) 1.0728(3) 0.0854(3) 0.0157(14) Uani 1 1 d . . . . .
C57 C 0.4833(3) 1.1284(3) 0.0756(3) 0.0162(15) Uani 1 1 d . . . . .
H57 H 0.506787 1.152932 0.115263 0.019 Uiso 1 1 calc R . . . .
C58 C 0.5017(3) 1.1504(3) 0.0106(3) 0.0144(14) Uani 1 1 d D U . . .
C59 C 0.4653(3) 1.1132(3) -0.0463(3) 0.0175(15) Uani 1 1 d . . . . .
H59 H 0.475571 1.127676 -0.091366 0.021 Uiso 1 1 calc R . . . .
C60 C 0.4148(3) 1.0562(3) -0.0402(3) 0.0153(14) Uani 1 1 d . . . . .
C61 C 0.4005(3) 1.0364(3) 0.0270(3) 0.0158(15) Uani 1 1 d . . . . .
C62 C 0.5556(3) 1.2142(3) 0.0041(3) 0.0189(15) Uani 1 1 d D . . . .
C63 C 0.5255(4) 1.2794(3) 0.0412(3) 0.0251(16) Uani 1 1 d D . . . .
H63A H 0.473071 1.291905 0.020114 0.038 Uiso 1 1 calc GR . . . .
H63B H 0.560991 1.319779 0.036942 0.038 Uiso 1 1 calc GR . . . .
H63C H 0.523379 1.268192 0.090286 0.038 Uiso 1 1 calc GR . . . .
C64 C 0.6380(3) 1.1957(3) 0.0365(3) 0.0288(16) Uani 1 1 d D . . . .
H64A H 0.636081 1.182244 0.085083 0.043 Uiso 1 1 calc GR . . . .
H64B H 0.672206 1.237235 0.033882 0.043 Uiso 1 1 calc GR . . . .
H64C H 0.658563 1.155692 0.011310 0.043 Uiso 1 1 calc GR . . . .
C65 C 0.5612(4) 1.2348(3) -0.0715(3) 0.0281(16) Uani 1 1 d D . . . .
H65A H 0.583592 1.195028 -0.095660 0.042 Uiso 1 1 calc GR . . . .
H65B H 0.594687 1.276905 -0.073365 0.042 Uiso 1 1 calc GR . . . .
H65C H 0.508784 1.245614 -0.093862 0.042 Uiso 1 1 calc GR . . . .
C66 C 0.3733(3) 1.0219(3) -0.1042(3) 0.0172(14) Uani 1 1 d . . . . .
H66A H 0.366887 0.970259 -0.095500 0.021 Uiso 1 1 calc R . . . .
H66B H 0.406192 1.026964 -0.142942 0.021 Uiso 1 1 calc R . . . .
C8A C 0.182(3) 1.1840(15) -0.3116(9) 0.033(10) Uani 0.208(17) 1 d D U P A 2
H8AA H 0.178170 1.224176 -0.344073 0.049 Uiso 0.208(17) 1 calc GR . P A 2
H8AB H 0.130461 1.162178 -0.310303 0.049 Uiso 0.208(17) 1 calc GR . P A 2
H8AC H 0.218580 1.148435 -0.326859 0.049 Uiso 0.208(17) 1 calc GR . P A 2
C9A C 0.157(2) 1.2687(14) -0.2142(18) 0.035(11) Uani 0.208(17) 1 d D U P A 2
H9AA H 0.105292 1.248394 -0.211220 0.052 Uiso 0.208(17) 1 calc GR . P A 2
H9AB H 0.153546 1.308559 -0.247089 0.052 Uiso 0.208(17) 1 calc GR . P A 2
H9AC H 0.178690 1.285949 -0.168485 0.052 Uiso 0.208(17) 1 calc GR . P A 2
C10A C 0.2939(11) 1.244(2) -0.240(2) 0.035(13) Uani 0.208(17) 1 d D . P A 2
H10D H 0.312914 1.259805 -0.192686 0.053 Uiso 0.208(17) 1 calc GR . P A 2
H10E H 0.290756 1.285742 -0.270752 0.053 Uiso 0.208(17) 1 calc GR . P A 2
H10F H 0.330122 1.209171 -0.255759 0.053 Uiso 0.208(17) 1 calc GR . P A 2
C52A C 0.6082(7) 0.9474(4) 0.4240(5) 0.036(4) Uani 0.607(12) 1 d D . P B 1
H52D H 0.561532 0.933485 0.445817 0.054 Uiso 0.607(12) 1 calc GR . P B 1
H52E H 0.647833 0.966066 0.459334 0.054 Uiso 0.607(12) 1 calc GR . P B 1
H52F H 0.629252 0.905670 0.401728 0.054 Uiso 0.607(12) 1 calc GR . P B 1
C53A C 0.5479(6) 1.0668(5) 0.4070(5) 0.043(4) Uani 0.607(12) 1 d D . P B 1
H53D H 0.540569 1.108159 0.376113 0.064 Uiso 0.607(12) 1 calc GR . P B 1
H53E H 0.581763 1.080121 0.448718 0.064 Uiso 0.607(12) 1 calc GR . P B 1
H53F H 0.497039 1.051054 0.420020 0.064 Uiso 0.607(12) 1 calc GR . P B 1
C54A C 0.6606(5) 1.0312(8) 0.3392(5) 0.045(4) Uani 0.607(12) 1 d D . P B 1
H54D H 0.685853 0.990756 0.318416 0.067 Uiso 0.607(12) 1 calc GR . P B 1
H54E H 0.696752 1.051752 0.376283 0.067 Uiso 0.607(12) 1 calc GR . P B 1
H54F H 0.646699 1.067472 0.303788 0.067 Uiso 0.607(12) 1 calc GR . P B 1
C67 C 0.2876(4) 1.1047(3) 0.3488(3) 0.0261(16) Uani 1 1 d . . . . .
C68 C 0.2306(4) 1.1278(3) 0.3880(4) 0.0384(18) Uani 1 1 d . . . . .
H68 H 0.219727 1.177424 0.390385 0.046 Uiso 1 1 calc R . . . .
C69 C 0.1893(4) 1.0810(4) 0.4237(4) 0.055(2) Uani 1 1 d . . . . .
H69 H 0.150506 1.098406 0.450954 0.066 Uiso 1 1 calc R . . . .
C70 C 0.2029(4) 1.0090(4) 0.4208(4) 0.0432(19) Uani 1 1 d . . . . .
H70 H 0.173512 0.976370 0.445261 0.052 Uiso 1 1 calc R . . . .
C71 C 0.2596(4) 0.9851(3) 0.3819(3) 0.0380(18) Uani 1 1 d . . . . .
H71 H 0.269813 0.935394 0.379456 0.046 Uiso 1 1 calc R . . . .
C72 C 0.3018(4) 1.0319(3) 0.3466(3) 0.0375(19) Uani 1 1 d . . . . .
H72 H 0.341357 1.014385 0.320274 0.045 Uiso 1 1 calc R . . . .
C73 C 0.3332(4) 1.1562(3) 0.3086(3) 0.0427(19) Uani 1 1 d . . . . .
H73A H 0.387702 1.140307 0.310234 0.064 Uiso 1 1 calc GR . . . .
H73B H 0.331451 1.203877 0.329188 0.064 Uiso 1 1 calc GR . . . .
H73C H 0.310114 1.157945 0.260366 0.064 Uiso 1 1 calc GR . . . .
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 . . ?
C17 O2 H2 109.5 . . ?
C28 O3 H3 109.5 . . ?
C39 O4 H4 109.5 . . ?
C50 O5 H5 109.5 . . ?
C61 O6 H6 109.5 . . ?
C2 C1 O1 120.1(5) . . ?
C2 C1 C6 123.0(5) . . ?
C6 C1 O1 116.9(5) . . ?
C1 C2 C66 122.7(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C66 119.8(5) . . ?
C2 C3 H3A 118.5 . . ?
C2 C3 C4 123.0(5) . . ?
C4 C3 H3A 118.5 . . ?
C3 C4 C7 120.6(5) . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 C7 122.4(5) . . ?
C4 C5 H5A 118.7 . . ?
C4 C5 C6 122.7(5) . . ?
C6 C5 H5A 118.7 . . ?
C1 C6 C5 117.0(5) . . ?
C1 C6 C11 122.9(5) . . ?
C5 C6 C11 120.1(5) . . ?
C4 C7 C9 112.2(5) . . ?
C4 C7 C9A 108.7(11) . . ?
C4 C7 C10A 109.6(13) . . ?
C8 C7 C4 108.5(5) . . ?
C8 C7 C9 107.7(6) . . ?
C10 C7 C4 111.0(5) . . ?
C10 C7 C8 107.9(7) . . ?
C10 C7 C9 109.4(6) . . ?
C8A C7 C4 109.6(12) . . ?
C8A C7 C9A 111.1(16) . . ?
C8A C7 C10A 110.6(17) . . ?
C10A C7 C9A 107.3(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 108.5 . . ?
C6 C11 H11B 108.5 . . ?
C6 C11 C12 115.0(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 C17 118.2(5) . . ?
C17 C12 C11 121.5(5) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(5) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C18 121.3(5) . . ?
C15 C14 C13 115.8(5) . . ?
C15 C14 C18 122.8(5) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.4(5) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 C22 120.5(5) . . ?
C17 C16 C22 121.2(5) . . ?
O2 C17 C12 120.5(5) . . ?
O2 C17 C16 118.2(5) . . ?
C16 C17 C12 121.3(5) . . ?
C14 C18 C19 108.5(5) . . ?
C14 C18 C20 110.7(4) . . ?
C14 C18 C21 112.7(4) . . ?
C20 C18 C19 108.6(4) . . ?
C21 C18 C19 109.3(5) . . ?
C21 C18 C20 106.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 108.7 . . ?
C16 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 C16 114.1(4) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 C28 118.1(5) . . ?
C28 C23 C22 120.6(5) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.2(5) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C26 116.9(5) . . ?
C24 C25 C29 120.2(5) . . ?
C26 C25 C29 122.9(5) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.7(5) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 117.4(5) . . ?
C26 C27 C33 120.9(5) . . ?
C28 C27 C33 121.6(5) . . ?
O3 C28 C23 120.5(5) . . ?
O3 C28 C27 117.9(5) . . ?
C23 C28 C27 121.6(5) . . ?
C25 C29 C30 108.6(4) . . ?
C31 C29 C25 112.8(5) . . ?
C31 C29 C30 108.8(5) . . ?
C31 C29 C32 107.8(5) . . ?
C32 C29 C25 111.2(4) . . ?
C32 C29 C30 107.5(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 108.4 . . ?
C27 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C27 115.7(4) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C35 C34 C33 119.7(6) . . ?
C39 C34 C33 122.5(5) . . ?
C39 C34 C35 117.8(5) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.4(6) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C40 119.3(5) . . ?
C37 C36 C35 117.2(5) . . ?
C37 C36 C40 123.4(5) . . ?
C36 C37 H37 118.5 . . ?
C36 C37 C38 123.0(5) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C39 117.1(5) . . ?
C37 C38 C44 120.6(5) . . ?
C39 C38 C44 122.3(5) . . ?
O4 C39 C38 118.5(5) . . ?
C34 C39 O4 119.0(5) . . ?
C34 C39 C38 122.4(5) . . ?
C36 C40 C42 108.7(4) . . ?
C41 C40 C36 109.4(4) . . ?
C41 C40 C42 109.6(5) . . ?
C43 C40 C36 112.1(5) . . ?
C43 C40 C41 108.1(4) . . ?
C43 C40 C42 108.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 108.6 . . ?
C38 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C38 114.6(4) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 C50 117.2(5) . . ?
C50 C45 C44 122.9(5) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 123.0(5) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C51 122.1(5) . . ?
C48 C47 C46 116.9(4) . . ?
C48 C47 C51 121.0(5) . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(5) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C55 119.6(5) . . ?
C50 C49 C48 118.5(5) . . ?
C50 C49 C55 121.5(5) . . ?
O5 C50 C45 119.6(5) . . ?
O5 C50 C49 118.6(5) . . ?
C49 C50 C45 121.8(5) . . ?
C47 C51 C52 107.3(7) . . ?
C47 C51 C53 113.0(7) . . ?
C47 C51 C52A 112.9(5) . . ?
C47 C51 C53A 106.8(5) . . ?
C53 C51 C52 105.9(10) . . ?
C54 C51 C47 110.2(7) . . ?
C54 C51 C52 108.8(10) . . ?
C54 C51 C53 111.5(10) . . ?
C52A C51 C53A 106.5(7) . . ?
C54A C51 C47 110.2(5) . . ?
C54A C51 C52A 109.4(7) . . ?
C54A C51 C53A 111.0(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 H55A 107.1 . . ?
C49 C55 H55B 107.1 . . ?
H55A C55 H55B 106.8 . . ?
C56 C55 C49 120.9(5) . . ?
C56 C55 H55A 107.1 . . ?
C56 C55 H55B 107.1 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 C61 117.5(5) . . ?
C61 C56 C55 121.5(5) . . ?
C56 C57 H57 118.3 . . ?
C56 C57 C58 123.4(5) . . ?
C58 C57 H57 118.3 . . ?
C57 C58 C59 116.3(5) . . ?
C57 C58 C62 120.1(5) . . ?
C59 C58 C62 123.5(5) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 C58 123.3(5) . . ?
C60 C59 H59 118.3 . . ?
C59 C60 C61 116.9(5) . . ?
C59 C60 C66 120.2(5) . . ?
C61 C60 C66 122.7(5) . . ?
O6 C61 C56 120.4(5) . . ?
O6 C61 C60 117.1(5) . . ?
C56 C61 C60 122.5(5) . . ?
C58 C62 C63 110.4(5) . . ?
C58 C62 C64 109.5(4) . . ?
C58 C62 C65 112.0(4) . . ?
C64 C62 C63 109.2(4) . . ?
C64 C62 C65 107.8(5) . . ?
C65 C62 C63 107.8(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C66 H66A 109.1 . . ?
C2 C66 H66B 109.1 . . ?
C60 C66 C2 112.6(4) . . ?
C60 C66 H66A 109.1 . . ?
C60 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C68 C67 C72 117.8(6) . . ?
C68 C67 C73 121.5(6) . . ?
C72 C67 C73 120.8(6) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(6) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 120.9(7) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 120.7 . . ?
C71 C70 C69 118.6(7) . . ?
C71 C70 H70 120.7 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(6) . . ?
C72 C71 H71 119.6 . . ?
C67 C72 H72 119.6 . . ?
C71 C72 C67 120.8(6) . . ?
C71 C72 H72 119.6 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
O1 H1 0.8400 . ?
O1 C1 1.399(6) . ?
O2 H2 0.8400 . ?
O2 C17 1.385(7) . ?
O3 H3 0.8400 . ?
O3 C28 1.377(7) . ?
O4 H4 0.8400 . ?
O4 C39 1.396(6) . ?
O5 H5 0.8400 . ?
O5 C50 1.377(6) . ?
O6 H6 0.8400 . ?
O6 C61 1.380(7) . ?
C1 C2 1.386(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.384(7) . ?
C2 C66 1.516(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.404(8) . ?
C4 C5 1.395(8) . ?
C4 C7 1.536(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.401(7) . ?
C6 C11 1.511(8) . ?
C7 C8 1.535(7) . ?
C7 C9 1.539(7) . ?
C7 C10 1.524(7) . ?
C7 C8A 1.531(9) . ?
C7 C9A 1.548(10) . ?
C7 C10A 1.542(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(8) . ?
C12 C13 1.376(8) . ?
C12 C17 1.397(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(8) . ?
C14 C15 1.395(7) . ?
C14 C18 1.523(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(8) . ?
C16 C17 1.391(8) . ?
C16 C22 1.533(7) . ?
C18 C19 1.534(8) . ?
C18 C20 1.532(7) . ?
C18 C21 1.523(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(8) . ?
C23 C24 1.378(8) . ?
C23 C28 1.391(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(8) . ?
C25 C26 1.394(7) . ?
C25 C29 1.534(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(8) . ?
C27 C28 1.407(8) . ?
C27 C33 1.518(8) . ?
C29 C30 1.540(5) . ?
C29 C31 1.530(5) . ?
C29 C32 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(8) . ?
C34 C35 1.389(7) . ?
C34 C39 1.382(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(8) . ?
C36 C37 1.379(8) . ?
C36 C40 1.536(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(7) . ?
C38 C39 1.397(8) . ?
C38 C44 1.531(8) . ?
C40 C41 1.533(8) . ?
C40 C42 1.538(7) . ?
C40 C43 1.528(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.524(8) . ?
C45 C46 1.394(8) . ?
C45 C50 1.398(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(8) . ?
C47 C48 1.385(7) . ?
C47 C51 1.537(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(7) . ?
C49 C50 1.379(8) . ?
C49 C55 1.533(7) . ?
C51 C52 1.546(5) . ?
C51 C53 1.541(5) . ?
C51 C54 1.532(5) . ?
C51 C52A 1.539(5) . ?
C51 C53A 1.548(5) . ?
C51 C54A 1.533(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.513(8) . ?
C56 C57 1.384(8) . ?
C56 C61 1.388(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(8) . ?
C58 C59 1.398(7) . ?
C58 C62 1.524(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(8) . ?
C60 C61 1.401(8) . ?
C60 C66 1.512(7) . ?
C62 C63 1.535(7) . ?
C62 C64 1.529(8) . ?
C62 C65 1.530(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C67 C68 1.371(9) . ?
C67 C72 1.387(8) . ?
C67 C73 1.510(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.362(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.372(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.366(9) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.5(4) . . . . ?
O1 C1 C2 C66 -4.5(7) . . . . ?
O1 C1 C6 C5 -177.9(4) . . . . ?
O1 C1 C6 C11 1.9(7) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C66 C60 -89.3(6) . . . . ?
C1 C6 C11 C12 96.9(6) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C2 C1 C6 C11 -179.3(5) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 C7 -177.5(4) . . . . ?
C3 C2 C66 C60 88.7(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C3 C4 C7 C8 59.4(8) . . . . ?
C3 C4 C7 C9 178.2(6) . . . . ?
C3 C4 C7 C10 -59.1(8) . . . . ?
C3 C4 C7 C8A 98(2) . . . . ?
C3 C4 C7 C9A -140.1(18) . . . . ?
C3 C4 C7 C10A -23(2) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C4 C5 C6 C11 179.7(5) . . . . ?
C5 C4 C7 C8 -116.9(7) . . . . ?
C5 C4 C7 C9 1.9(8) . . . . ?
C5 C4 C7 C10 124.6(8) . . . . ?
C5 C4 C7 C8A -78(2) . . . . ?
C5 C4 C7 C9A 43.6(19) . . . . ?
C5 C4 C7 C10A 160(2) . . . . ?
C5 C6 C11 C12 -83.3(6) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
C6 C1 C2 C66 176.7(5) . . . . ?
C6 C11 C12 C13 104.3(6) . . . . ?
C6 C11 C12 C17 -75.2(6) . . . . ?
C7 C4 C5 C6 177.0(4) . . . . ?
C11 C12 C13 C14 -180.0(5) . . . . ?
C11 C12 C17 O2 -0.9(8) . . . . ?
C11 C12 C17 C16 178.4(5) . . . . ?
C12 C13 C14 C15 1.6(8) . . . . ?
C12 C13 C14 C18 178.0(5) . . . . ?
C13 C12 C17 O2 179.6(5) . . . . ?
C13 C12 C17 C16 -1.1(8) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C13 C14 C18 C19 -74.5(6) . . . . ?
C13 C14 C18 C20 44.6(7) . . . . ?
C13 C14 C18 C21 164.3(5) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C14 C15 C16 C22 179.0(5) . . . . ?
C15 C14 C18 C19 101.6(6) . . . . ?
C15 C14 C18 C20 -139.3(5) . . . . ?
C15 C14 C18 C21 -19.6(8) . . . . ?
C15 C16 C17 O2 -179.3(5) . . . . ?
C15 C16 C17 C12 1.4(8) . . . . ?
C15 C16 C22 C23 87.8(6) . . . . ?
C16 C22 C23 C24 -90.0(6) . . . . ?
C16 C22 C23 C28 89.9(6) . . . . ?
C17 C12 C13 C14 -0.5(8) . . . . ?
C17 C16 C22 C23 -93.1(6) . . . . ?
C18 C14 C15 C16 -177.6(5) . . . . ?
C22 C16 C17 O2 1.6(8) . . . . ?
C22 C16 C17 C12 -177.7(5) . . . . ?
C22 C23 C24 C25 -179.7(5) . . . . ?
C22 C23 C28 O3 -2.2(7) . . . . ?
C22 C23 C28 C27 178.0(5) . . . . ?
C23 C24 C25 C26 1.9(8) . . . . ?
C23 C24 C25 C29 -175.4(5) . . . . ?
C24 C23 C28 O3 177.7(5) . . . . ?
C24 C23 C28 C27 -2.1(8) . . . . ?
C24 C25 C26 C27 -2.6(8) . . . . ?
C24 C25 C29 C30 73.2(6) . . . . ?
C24 C25 C29 C31 -166.1(5) . . . . ?
C24 C25 C29 C32 -44.9(7) . . . . ?
C25 C26 C27 C28 1.0(8) . . . . ?
C25 C26 C27 C33 -179.2(5) . . . . ?
C26 C25 C29 C30 -103.9(6) . . . . ?
C26 C25 C29 C31 16.8(7) . . . . ?
C26 C25 C29 C32 138.0(5) . . . . ?
C26 C27 C28 O3 -178.4(4) . . . . ?
C26 C27 C28 C23 1.5(7) . . . . ?
C26 C27 C33 C34 -101.1(6) . . . . ?
C27 C33 C34 C35 88.1(6) . . . . ?
C27 C33 C34 C39 -91.1(6) . . . . ?
C28 C23 C24 C25 0.4(8) . . . . ?
C28 C27 C33 C34 78.6(6) . . . . ?
C29 C25 C26 C27 174.6(5) . . . . ?
C33 C27 C28 O3 1.9(7) . . . . ?
C33 C27 C28 C23 -178.3(5) . . . . ?
C33 C34 C35 C36 -178.1(5) . . . . ?
C33 C34 C39 O4 -5.9(7) . . . . ?
C33 C34 C39 C38 176.6(5) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C34 C35 C36 C40 -178.8(5) . . . . ?
C35 C34 C39 O4 174.8(4) . . . . ?
C35 C34 C39 C38 -2.7(8) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C35 C36 C40 C41 -54.1(6) . . . . ?
C35 C36 C40 C42 65.6(6) . . . . ?
C35 C36 C40 C43 -174.0(5) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C36 C37 C38 C44 -179.6(5) . . . . ?
C37 C36 C40 C41 126.5(6) . . . . ?
C37 C36 C40 C42 -113.8(6) . . . . ?
C37 C36 C40 C43 6.6(7) . . . . ?
C37 C38 C39 O4 -175.3(4) . . . . ?
C37 C38 C39 C34 2.2(7) . . . . ?
C37 C38 C44 C45 -95.4(6) . . . . ?
C38 C44 C45 C46 94.2(6) . . . . ?
C38 C44 C45 C50 -84.7(6) . . . . ?
C39 C34 C35 C36 1.2(8) . . . . ?
C39 C38 C44 C45 85.3(6) . . . . ?
C40 C36 C37 C38 178.3(5) . . . . ?
C44 C38 C39 O4 4.1(7) . . . . ?
C44 C38 C39 C34 -178.5(5) . . . . ?
C44 C45 C46 C47 -178.4(5) . . . . ?
C44 C45 C50 O5 -2.6(8) . . . . ?
C44 C45 C50 C49 175.4(6) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C45 C46 C47 C51 178.7(5) . . . . ?
C46 C45 C50 O5 178.4(5) . . . . ?
C46 C45 C50 C49 -3.5(8) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C46 C47 C51 C52 55.9(10) . . . . ?
C46 C47 C51 C53 172.1(10) . . . . ?
C46 C47 C51 C54 -62.4(11) . . . . ?
C46 C47 C51 C52A 1.2(9) . . . . ?
C46 C47 C51 C53A -115.5(7) . . . . ?
C46 C47 C51 C54A 123.8(8) . . . . ?
C47 C48 C49 C50 -2.4(8) . . . . ?
C47 C48 C49 C55 170.2(5) . . . . ?
C48 C47 C51 C52 -126.9(9) . . . . ?
C48 C47 C51 C53 -10.6(12) . . . . ?
C48 C47 C51 C54 114.9(10) . . . . ?
C48 C47 C51 C52A 178.5(7) . . . . ?
C48 C47 C51 C53A 61.7(8) . . . . ?
C48 C47 C51 C54A -58.9(9) . . . . ?
C48 C49 C50 O5 -177.5(5) . . . . ?
C48 C49 C50 C45 4.5(8) . . . . ?
C48 C49 C55 C56 97.1(6) . . . . ?
C49 C55 C56 C57 -99.0(6) . . . . ?
C49 C55 C56 C61 91.6(7) . . . . ?
C50 C45 C46 C47 0.5(8) . . . . ?
C50 C49 C55 C56 -90.5(7) . . . . ?
C51 C47 C48 C49 -177.8(5) . . . . ?
C55 C49 C50 O5 10.1(8) . . . . ?
C55 C49 C50 C45 -168.0(5) . . . . ?
C55 C56 C57 C58 -168.2(5) . . . . ?
C55 C56 C61 O6 -10.5(8) . . . . ?
C55 C56 C61 C60 166.6(5) . . . . ?
C56 C57 C58 C59 0.5(8) . . . . ?
C56 C57 C58 C62 177.6(5) . . . . ?
C57 C56 C61 O6 179.8(5) . . . . ?
C57 C56 C61 C60 -3.1(8) . . . . ?
C57 C58 C59 C60 -1.5(8) . . . . ?
C57 C58 C62 C63 -53.5(7) . . . . ?
C57 C58 C62 C64 66.8(7) . . . . ?
C57 C58 C62 C65 -173.6(5) . . . . ?
C58 C59 C60 C61 0.3(8) . . . . ?
C58 C59 C60 C66 175.8(5) . . . . ?
C59 C58 C62 C63 123.4(5) . . . . ?
C59 C58 C62 C64 -116.3(6) . . . . ?
C59 C58 C62 C65 3.2(8) . . . . ?
C59 C60 C61 O6 179.3(5) . . . . ?
C59 C60 C61 C56 2.1(8) . . . . ?
C59 C60 C66 C2 -92.0(6) . . . . ?
C61 C56 C57 C58 1.7(8) . . . . ?
C61 C60 C66 C2 83.3(6) . . . . ?
C62 C58 C59 C60 -178.5(5) . . . . ?
C66 C2 C3 C4 -176.7(5) . . . . ?
C66 C60 C61 O6 3.9(8) . . . . ?
C66 C60 C61 C56 -173.3(5) . . . . ?
C67 C68 C69 C70 -0.7(11) . . . . ?
C68 C67 C72 C71 0.7(9) . . . . ?
C68 C69 C70 C71 0.8(11) . . . . ?
C69 C70 C71 C72 -0.1(10) . . . . ?
C70 C71 C72 C67 -0.7(10) . . . . ?
C72 C67 C68 C69 0.0(10) . . . . ?
C73 C67 C68 C69 179.5(6) . . . . ?
C73 C67 C72 C71 -178.8(6) . . . . ?
