#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:12:04 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565861.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_1565861
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, C3 H6 O2'
_chemical_formula_sum            'C69 H90 O8'
_chemical_formula_weight         1047.40
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.288(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0366(3)
_cell_length_b                   18.4996(3)
_cell_length_c                   19.7620(3)
_cell_measurement_reflns_used    8969
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.9140
_cell_measurement_theta_min      3.2490
_cell_volume                     6210.96(18)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -124.00 -73.00   1.00   13.72    --  -35.25-125.00 -30.00   51
  2  ω   -124.00 -73.00   1.00   13.72    --  -35.25-125.00-120.00   51
  3  ω    -96.00  -2.00   1.00   13.72    --  -35.25 125.00 150.00   94
  4  ω     23.00 100.00   1.00   13.72    --   35.25-125.00-150.00   77
  5  ω      1.00  85.00   1.00   13.72    --   35.25 -99.00  60.00   84
  6  ω     -5.00 125.00   1.00   13.72    --   35.25  57.00 -60.00  130
  7  ω    -54.00  81.00   1.00   13.72    --   35.25 -37.00-180.00  135
  8  ω    100.00 178.00   1.00   35.00    --  103.90 111.00 120.00   78
  9  ω    100.00 178.00   1.00   35.00    --  103.90 111.00   0.00   78
 10  ω     63.00 178.00   1.00   35.00    --  103.90  50.00-120.00  115
 11  ω     63.00 178.00   1.00   35.00    --  103.90  50.00-180.00  115
 12  ω     12.00 146.00   1.00   35.00    --  103.90 -63.00  90.00  134
 13  ω    100.00 178.00   1.00   35.00    --  103.90 111.00  90.00   78
 14  ω     59.00 178.00   1.00   35.00    --  103.90  37.00 -60.00  119
 15  ω    100.00 150.00   1.00   35.00    --  103.90 111.00-150.00   50
;
_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      0.0110489000
_diffrn_orient_matrix_UB_12      0.0669828000
_diffrn_orient_matrix_UB_13      -0.0446482000
_diffrn_orient_matrix_UB_21      -0.0809756000
_diffrn_orient_matrix_UB_22      -0.0139765000
_diffrn_orient_matrix_UB_23      -0.0378271000
_diffrn_orient_matrix_UB_31      -0.0392809000
_diffrn_orient_matrix_UB_32      0.0475378000
_diffrn_orient_matrix_UB_33      0.0517883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35347
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.047
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88047
_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    1.120
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         11386
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1311P)²+5.3256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8785
_reflns_number_total             11386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5024.cif
_cod_data_source_block           x6_methyl_acetate
_cod_database_code               1565861
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C60 H60 O20'
_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   0.952
_shelx_estimated_absorpt_t_min   0.897
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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
 C62-C63A \\sim C62-C63B
 with sigma of 0.02
 C62-C64A \\sim C62-C64B
 with sigma of 0.02
 C62-C65A \\sim C62-C65B
 with sigma of 0.02
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-C70 \\sim O7A-C70A
 with sigma of 0.04
 O7-C73 \\sim O7A-C73A
 with sigma of 0.04
 O8-C70 \\sim O8A-C70A
 with sigma of 0.04
 O8-C72 \\sim O8A-C72A
 with sigma of 0.04
 O8-C73 \\sim O8A-C73A
 with sigma of 0.04
 C70-C72 \\sim C70A-C72A
 with sigma of 0.04
 C70-C73 \\sim C70A-C73A
 with sigma of 0.04
 C18-C21 \\sim C18-C20A
 with sigma of 0.02
 C18-C20 \\sim C18-C19A
 with sigma of 0.02
 C18-C19 \\sim C18-C21A
 with sigma of 0.02
3. Restrained planarity
 C73A, C70A, O7A, O8A
 with sigma of 0.1
 O8, C70, O7, C73
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C65A) = Uanis(C63B)
Uanis(C63A) = Uanis(C64B)
Uanis(C64A) = Uanis(C65B)
Uanis(O7A) = Uanis(C70A) = Uanis(O8A)
Uanis(C21A) = Uanis(C21)
5. Others
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=FVAR(1)
 Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=Sof(C65B)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(2)
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64A)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(2)
 Sof(O8A)=Sof(O7A)=Sof(C70A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C72A)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(3)
 Sof(O7)=Sof(O8)=Sof(C70)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(3)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(4)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(4)
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), C26(H26), C28(H28), C35(H35), C37(H37),
 C48(H48), C50(H50), C57(H57), C59(H59)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), 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), C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F),
 C63A(H63A,H63B,H63C), C64A(H64A,H64B,H64C), C65A(H65A,H65B,H65C), C63B(H63D,
 H63E,H63F), C64B(H64D,H64E,H64F), C65B(H65D,H65E,H65F), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F), C72A(H72D,H72E,H72F), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C21A(H21D,H21E,H21F),
 C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F)
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 1.831
_oxdiff_exptl_absorpt_empirical_full_min 0.612
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 0.65476(12) 0.51210(12) 0.54786(10) 0.0373(5) Uani 1 1 d . . . . .
H1 H 0.669486 0.499665 0.509937 0.056 Uiso 1 1 calc GR . . . .
O2 O 0.65795(14) 0.43995(14) 0.66138(11) 0.0464(6) Uani 1 1 d . . . . .
H2 H 0.655809 0.468925 0.628569 0.070 Uiso 1 1 calc GR . . . .
O3 O 0.75265(12) 0.33247(12) 0.68784(10) 0.0346(5) Uani 1 1 d . . . . .
H3 H 0.719926 0.365201 0.676979 0.052 Uiso 1 1 calc GR . . . .
O4 O 0.86073(13) 0.41918(13) 0.65307(11) 0.0418(5) Uani 1 1 d . . . . .
H4 H 0.832349 0.386044 0.667022 0.063 Uiso 1 1 calc GR . . . .
O5 O 0.85077(13) 0.48704(12) 0.53793(11) 0.0392(5) Uani 1 1 d . . . . .
H5 H 0.858085 0.469718 0.577184 0.059 Uiso 1 1 calc GR . . . .
O6 O 0.73481(12) 0.46917(11) 0.44611(10) 0.0327(4) Uani 1 1 d . . . . .
H6 H 0.776901 0.469711 0.471117 0.049 Uiso 1 1 calc GR . . . .
C1 C 0.59497(16) 0.56227(16) 0.53865(14) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.55812(16) 0.57361(16) 0.47414(14) 0.0309(6) Uani 1 1 d . . . . .
C3 C 0.49772(16) 0.62434(16) 0.46745(14) 0.0318(6) Uani 1 1 d . . . . .
H3A H 0.472241 0.632525 0.423703 0.038 Uiso 1 1 calc R . . . .
C4 C 0.47293(16) 0.66372(16) 0.52223(15) 0.0322(6) Uani 1 1 d . . . . .
C5 C 0.51218(17) 0.65054(16) 0.58526(15) 0.0322(6) Uani 1 1 d . . . . .
H5A H 0.496588 0.676561 0.623468 0.039 Uiso 1 1 calc R . . . .
C6 C 0.57357(16) 0.60064(16) 0.59478(14) 0.0318(6) Uani 1 1 d . . . . .
C7 C 0.40838(17) 0.72117(17) 0.51159(16) 0.0362(7) Uani 1 1 d . . . . .
C8 C 0.4423(2) 0.7883(2) 0.4791(3) 0.0800(17) Uani 1 1 d . . . . .
H8A H 0.484249 0.808791 0.509980 0.120 Uiso 1 1 calc GR . . . .
H8B H 0.400602 0.824272 0.470283 0.120 Uiso 1 1 calc GR . . . .
H8C H 0.463923 0.774806 0.436280 0.120 Uiso 1 1 calc GR . . . .
C9 C 0.33931(19) 0.6931(2) 0.46525(17) 0.0458(8) Uani 1 1 d . . . . .
H9A H 0.357674 0.680606 0.420901 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.298742 0.730597 0.459542 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.317204 0.650030 0.485583 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.3748(2) 0.7435(2) 0.57799(19) 0.0600(11) Uani 1 1 d . . . . .
H10A H 0.352244 0.701135 0.599086 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.333781 0.780026 0.568709 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.416993 0.763685 0.608808 0.090 Uiso 1 1 calc GR . . . .
C11 C 0.61685(17) 0.59123(17) 0.66445(15) 0.0341(6) Uani 1 1 d . . . . .
H11A H 0.672385 0.578933 0.658133 0.041 Uiso 1 1 calc R . . . .
H11B H 0.616661 0.638175 0.688493 0.041 Uiso 1 1 calc R . . . .
C12 C 0.58366(17) 0.53405(16) 0.70950(14) 0.0328(6) Uani 1 1 d . . . . .
C13 C 0.53006(19) 0.55320(17) 0.75611(16) 0.0392(7) Uani 1 1 d . . . . .
H13 H 0.513584 0.602185 0.757786 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4995(2) 0.50416(19) 0.80027(18) 0.0461(8) Uani 1 1 d . . . . .
C15 C 0.52591(18) 0.43251(17) 0.79747(16) 0.0371(7) Uani 1 1 d . . . . .
H15 H 0.506954 0.398014 0.827907 0.045 Uiso 1 1 calc R . . . .
C16 C 0.57897(16) 0.41044(16) 0.75150(14) 0.0322(6) Uani 1 1 d . . . . .
C17 C 0.60687(17) 0.46178(17) 0.70755(14) 0.0333(6) Uani 1 1 d . . . . .
C18 C 0.4381(3) 0.5263(2) 0.8493(3) 0.0799(16) Uani 1 1 d D . . . .
C22 C 0.60558(17) 0.33155(16) 0.75082(14) 0.0323(6) Uani 1 1 d . . . . .
H22A H 0.565490 0.301323 0.771069 0.039 Uiso 1 1 calc R . . . .
H22B H 0.608341 0.315957 0.703139 0.039 Uiso 1 1 calc R . . . .
C23 C 0.68521(17) 0.31809(15) 0.78919(14) 0.0312(6) Uani 1 1 d . . . . .
C24 C 0.75576(17) 0.32160(15) 0.75738(14) 0.0310(6) Uani 1 1 d . . . . .
C25 C 0.82860(17) 0.31101(15) 0.79317(14) 0.0313(6) Uani 1 1 d . . . . .
C26 C 0.82939(16) 0.29535(15) 0.86233(14) 0.0303(6) Uani 1 1 d . . . . .
H26 H 0.878556 0.287944 0.887331 0.036 Uiso 1 1 calc R . . . .
C27 C 0.76032(17) 0.29018(15) 0.89609(14) 0.0307(6) Uani 1 1 d . . . . .
C28 C 0.68923(17) 0.30165(15) 0.85798(14) 0.0310(6) Uani 1 1 d . . . . .
H28 H 0.641616 0.298093 0.879909 0.037 Uiso 1 1 calc R . . . .
C29 C 0.76017(16) 0.27083(17) 0.97162(14) 0.0323(6) Uani 1 1 d . . . . .
C30 C 0.7147(2) 0.3291(2) 1.00772(16) 0.0457(8) Uani 1 1 d . . . . .
H30A H 0.741605 0.375660 1.004641 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.712157 0.315900 1.055538 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.661189 0.332947 0.986046 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.84337(18) 0.26581(18) 1.00620(14) 0.0357(7) Uani 1 1 d . . . . .
H31A H 0.872235 0.226954 0.985243 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.840362 0.255459 1.054568 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.870815 0.311793 1.000930 0.054 Uiso 1 1 calc GR . . . .
C32 C 0.7200(2) 0.19742(19) 0.97877(16) 0.0439(8) Uani 1 1 d . . . . .
H32A H 0.665975 0.199813 0.957995 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.718961 0.185272 1.026967 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.749279 0.160218 0.955925 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.90565(17) 0.31628(16) 0.75839(14) 0.0327(6) Uani 1 1 d . . . . .
H33A H 0.945356 0.284856 0.782834 0.039 Uiso 1 1 calc R . . . .
H33B H 0.896724 0.297596 0.711504 0.039 Uiso 1 1 calc R . . . .
C34 C 0.93873(16) 0.39273(16) 0.75561(14) 0.0324(6) Uani 1 1 d . . . . .
C35 C 0.99460(17) 0.41657(17) 0.80581(15) 0.0345(6) Uani 1 1 d . . . . .
H35 H 1.012878 0.383741 0.840452 0.041 Uiso 1 1 calc R . . . .
C36 C 1.02469(18) 0.48665(18) 0.80720(16) 0.0377(7) Uani 1 1 d . . . . .
C37 C 0.99488(18) 0.53400(17) 0.75691(15) 0.0362(7) Uani 1 1 d . . . . .
H37 H 1.013425 0.582444 0.757511 0.043 Uiso 1 1 calc R . . . .
C38 C 0.93894(17) 0.51302(17) 0.70581(14) 0.0327(6) Uani 1 1 d . . . . .
C39 C 0.91324(17) 0.44147(18) 0.70492(14) 0.0339(6) Uani 1 1 d . . . . .
C40 C 1.0851(2) 0.51180(19) 0.86375(19) 0.0495(9) Uani 1 1 d . . . . .
C41 C 1.0547(6) 0.5744(5) 0.8971(4) 0.068(3) Uani 0.490(7) 1 d . . P A 2
H41A H 1.046122 0.613816 0.864220 0.102 Uiso 0.490(7) 1 calc GR . P A 2
H41B H 1.092641 0.589904 0.933982 0.102 Uiso 0.490(7) 1 calc GR . P A 2
H41C H 1.004697 0.561978 0.915723 0.102 Uiso 0.490(7) 1 calc GR . P A 2
C42 C 1.1139(6) 0.4512(5) 0.9104(4) 0.054(2) Uani 0.490(7) 1 d . . P A 2
H42A H 1.069547 0.431346 0.933181 0.081 Uiso 0.490(7) 1 calc GR . P A 2
H42B H 1.153606 0.469900 0.944367 0.081 Uiso 0.490(7) 1 calc GR . P A 2
H42C H 1.137207 0.413156 0.883834 0.081 Uiso 0.490(7) 1 calc GR . P A 2
C43 C 1.1618(4) 0.5358(5) 0.8233(4) 0.059(2) Uani 0.490(7) 1 d . . P A 2
H43A H 1.182830 0.493470 0.800970 0.088 Uiso 0.490(7) 1 calc GR . P A 2
H43B H 1.202472 0.555859 0.855731 0.088 Uiso 0.490(7) 1 calc GR . P A 2
H43C H 1.145981 0.572444 0.789175 0.088 Uiso 0.490(7) 1 calc GR . P A 2
C44 C 0.90059(17) 0.56914(17) 0.65740(15) 0.0353(6) Uani 1 1 d . . . . .
H44A H 0.844247 0.556212 0.649612 0.042 Uiso 1 1 calc R . . . .
H44B H 0.902943 0.616168 0.681370 0.042 Uiso 1 1 calc R . . . .
C45 C 0.93207(16) 0.58111(16) 0.58813(15) 0.0326(6) Uani 1 1 d . . . . .
C46 C 0.90219(16) 0.54344(16) 0.53070(15) 0.0316(6) Uani 1 1 d . . . . .
C47 C 0.92086(16) 0.56286(16) 0.46585(15) 0.0319(6) Uani 1 1 d . . . . .
C48 C 0.97384(16) 0.61945(16) 0.45943(15) 0.0318(6) Uani 1 1 d . . . . .
H48 H 0.987441 0.632810 0.415388 0.038 Uiso 1 1 calc R . . . .
C49 C 1.00754(16) 0.65713(17) 0.51541(15) 0.0330(6) Uani 1 1 d . . . . .
C50 C 0.98537(17) 0.63654(16) 0.57916(15) 0.0325(6) Uani 1 1 d . . . . .
H50 H 1.007622 0.661429 0.618040 0.039 Uiso 1 1 calc R . . . .
C51 C 1.06584(18) 0.71974(17) 0.50940(15) 0.0357(7) Uani 1 1 d . . . . .
C52 C 1.14522(18) 0.69911(19) 0.54609(17) 0.0433(8) Uani 1 1 d . . . . .
H52A H 1.137684 0.687422 0.593541 0.065 Uiso 1 1 calc GR . . . .
H52B H 1.181869 0.739769 0.544296 0.065 Uiso 1 1 calc GR . . . .
H52C H 1.166797 0.656941 0.523882 0.065 Uiso 1 1 calc GR . . . .
C53 C 1.0800(2) 0.7376(2) 0.43562(17) 0.0456(8) Uani 1 1 d . . . . .
H53A H 1.103387 0.695714 0.414451 0.068 Uiso 1 1 calc GR . . . .
H53B H 1.115837 0.778967 0.434471 0.068 Uiso 1 1 calc GR . . . .
H53C H 1.029768 0.749671 0.410733 0.068 Uiso 1 1 calc GR . . . .
C54 C 1.0346(2) 0.78819(19) 0.5424(2) 0.0475(8) Uani 1 1 d . . . . .
H54A H 0.983098 0.800892 0.520137 0.071 Uiso 1 1 calc GR . . . .
H54B H 1.071470 0.828150 0.537459 0.071 Uiso 1 1 calc GR . . . .
H54C H 1.029216 0.779158 0.590726 0.071 Uiso 1 1 calc GR . . . .
C55 C 0.88214(17) 0.52577(16) 0.40281(15) 0.0327(6) Uani 1 1 d . . . . .
H55A H 0.916927 0.530780 0.365138 0.039 Uiso 1 1 calc R . . . .
H55B H 0.876596 0.473550 0.412320 0.039 Uiso 1 1 calc R . . . .
C56 C 0.80123(17) 0.55681(16) 0.38042(14) 0.0312(6) Uani 1 1 d . . . . .
C57 C 0.79498(17) 0.61543(16) 0.33677(14) 0.0324(6) Uani 1 1 d . . . . .
H57 H 0.841655 0.634443 0.320190 0.039 Uiso 1 1 calc R . . . .
C58 C 0.72281(18) 0.64801(17) 0.31592(14) 0.0337(6) Uani 1 1 d . . . . .
C59 C 0.65553(17) 0.61915(16) 0.34182(14) 0.0322(6) Uani 1 1 d . . . . .
H59 H 0.605846 0.640320 0.328940 0.039 Uiso 1 1 calc R . . . .
C60 C 0.65888(17) 0.56029(16) 0.38598(13) 0.0307(6) Uani 1 1 d . . . . .
C61 C 0.73184(17) 0.52964(16) 0.40394(14) 0.0308(6) Uani 1 1 d . . . . .
C62 C 0.71888(18) 0.71107(17) 0.26543(15) 0.0365(7) Uani 1 1 d D . . . .
C66 C 0.58319(17) 0.53211(16) 0.41261(14) 0.0324(6) Uani 1 1 d . . . . .
H66A H 0.590404 0.480573 0.425066 0.039 Uiso 1 1 calc R . . . .
H66B H 0.540493 0.534960 0.375877 0.039 Uiso 1 1 calc R . . . .
C41A C 1.0399(5) 0.5125(5) 0.9352(4) 0.062(2) Uani 0.510(7) 1 d . . P A 1
H41D H 0.996176 0.546981 0.931131 0.093 Uiso 0.510(7) 1 calc GR . P A 1
H41E H 1.077309 0.526852 0.972938 0.093 Uiso 0.510(7) 1 calc GR . P A 1
H41F H 1.019630 0.464058 0.943847 0.093 Uiso 0.510(7) 1 calc GR . P A 1
C42A C 1.1505(5) 0.4610(5) 0.8751(6) 0.064(3) Uani 0.510(7) 1 d . . P A 1
H42D H 1.130316 0.414153 0.889141 0.095 Uiso 0.510(7) 1 calc GR . P A 1
H42E H 1.188092 0.479738 0.910794 0.095 Uiso 0.510(7) 1 calc GR . P A 1
H42F H 1.176805 0.455099 0.833049 0.095 Uiso 0.510(7) 1 calc GR . P A 1
C43A C 1.1136(5) 0.5885(4) 0.8570(4) 0.058(2) Uani 0.510(7) 1 d . . P A 1
H43D H 1.140145 0.593414 0.814946 0.087 Uiso 0.510(7) 1 calc GR . P A 1
H43E H 1.150592 0.600344 0.895838 0.087 Uiso 0.510(7) 1 calc GR . P A 1
H43F H 1.068636 0.621625 0.855958 0.087 Uiso 0.510(7) 1 calc GR . P A 1
C63A C 0.6332(2) 0.7380(2) 0.2488(2) 0.0454(9) Uani 0.878(4) 1 d D . P B 1
H63A H 0.601092 0.698459 0.228659 0.068 Uiso 0.878(4) 1 calc GR . P B 1
H63B H 0.633336 0.778339 0.216672 0.068 Uiso 0.878(4) 1 calc GR . P B 1
H63C H 0.611133 0.754203 0.290627 0.068 Uiso 0.878(4) 1 calc GR . P B 1
C64A C 0.7673(2) 0.7744(2) 0.2945(2) 0.0473(9) Uani 0.878(4) 1 d D . P B 1
H64A H 0.744259 0.792415 0.335239 0.071 Uiso 0.878(4) 1 calc GR . P B 1
H64B H 0.767486 0.813054 0.260672 0.071 Uiso 0.878(4) 1 calc GR . P B 1
H64C H 0.821451 0.758408 0.306443 0.071 Uiso 0.878(4) 1 calc GR . P B 1
C65A C 0.7513(3) 0.6865(2) 0.19876(19) 0.0484(10) Uani 0.878(4) 1 d D . P B 1
H65A H 0.806448 0.671893 0.207442 0.073 Uiso 0.878(4) 1 calc GR . P B 1
H65B H 0.747840 0.726478 0.166137 0.073 Uiso 0.878(4) 1 calc GR . P B 1
H65C H 0.720391 0.645463 0.180156 0.073 Uiso 0.878(4) 1 calc GR . P B 1
C63B C 0.6879(18) 0.6787(16) 0.1970(10) 0.0484(10) Uani 0.122(4) 1 d D . P B 2
H63D H 0.726030 0.643716 0.181908 0.073 Uiso 0.122(4) 1 calc GR . P B 2
H63E H 0.680188 0.717418 0.163315 0.073 Uiso 0.122(4) 1 calc GR . P B 2
H63F H 0.637571 0.654375 0.202192 0.073 Uiso 0.122(4) 1 calc GR . P B 2
C64B C 0.6760(16) 0.7758(12) 0.2909(13) 0.0454(9) Uani 0.122(4) 1 d D . P B 2
H64D H 0.621873 0.762098 0.298818 0.068 Uiso 0.122(4) 1 calc GR . P B 2
H64E H 0.675255 0.814472 0.257005 0.068 Uiso 0.122(4) 1 calc GR . P B 2
H64F H 0.703024 0.792790 0.333467 0.068 Uiso 0.122(4) 1 calc GR . P B 2
C65B C 0.8069(11) 0.7368(16) 0.2551(15) 0.0473(9) Uani 0.122(4) 1 d D . P B 2
H65D H 0.831370 0.755154 0.298182 0.071 Uiso 0.122(4) 1 calc GR . P B 2
H65E H 0.805775 0.775283 0.220911 0.071 Uiso 0.122(4) 1 calc GR . P B 2
H65F H 0.837503 0.695857 0.239852 0.071 Uiso 0.122(4) 1 calc GR . P B 2
O7 O 0.7628(4) 0.6040(3) 0.9179(3) 0.127(2) Uani 0.862(7) 1 d D . P C 1
O8 O 0.7710(3) 0.5843(2) 0.8091(3) 0.0757(14) Uani 0.862(7) 1 d D . P C 1
C70 C 0.7668(7) 0.5641(4) 0.8722(6) 0.110(4) Uani 0.862(7) 1 d D . P C 1
C72 C 0.7692(6) 0.6589(3) 0.7956(4) 0.093(2) Uani 0.862(7) 1 d D . P C 1
H72A H 0.768704 0.666848 0.746493 0.140 Uiso 0.862(7) 1 calc GR . P C 1
H72B H 0.815836 0.681899 0.818216 0.140 Uiso 0.862(7) 1 calc GR . P C 1
H72C H 0.721660 0.680048 0.812523 0.140 Uiso 0.862(7) 1 calc GR . P C 1
C73 C 0.7794(10) 0.4825(4) 0.8751(5) 0.163(6) Uani 0.862(7) 1 d D . P C 1
H73A H 0.826631 0.471587 0.904679 0.245 Uiso 0.862(7) 1 calc GR . P C 1
H73B H 0.785955 0.464176 0.829345 0.245 Uiso 0.862(7) 1 calc GR . P C 1
H73C H 0.733602 0.459357 0.893141 0.245 Uiso 0.862(7) 1 calc GR . P C 1
O8A O 0.7801(19) 0.5558(18) 0.8737(13) 0.068(7) Uani 0.138(7) 1 d D . P C 2
O7A O 0.7676(12) 0.5303(13) 0.7685(9) 0.068(7) Uani 0.138(7) 1 d D . P C 2
C70A C 0.7849(16) 0.5732(18) 0.8105(16) 0.068(7) Uani 0.138(7) 1 d D . P C 2
C73A C 0.8173(19) 0.6509(14) 0.8147(13) 0.054(8) Uani 0.138(7) 1 d D . P C 2
H73D H 0.777796 0.683085 0.832119 0.080 Uiso 0.138(7) 1 calc GR . P C 2
H73E H 0.829449 0.666943 0.769435 0.080 Uiso 0.138(7) 1 calc GR . P C 2
H73F H 0.865276 0.652036 0.845327 0.080 Uiso 0.138(7) 1 calc GR . P C 2
C72A C 0.7218(15) 0.4989(14) 0.8865(16) 0.051(9) Uani 0.138(7) 1 d D . P C 2
H72D H 0.735776 0.476381 0.930649 0.077 Uiso 0.138(7) 1 calc GR . P C 2
H72E H 0.721877 0.462200 0.850766 0.077 Uiso 0.138(7) 1 calc GR . P C 2
H72F H 0.669337 0.520552 0.886544 0.077 Uiso 0.138(7) 1 calc GR . P C 2
C21 C 0.4547(8) 0.5978(6) 0.8802(5) 0.073(3) Uani 0.609(7) 1 d D . P D 1
H21A H 0.503486 0.595367 0.909768 0.109 Uiso 0.609(7) 1 calc GR . P D 1
H21B H 0.411107 0.611948 0.906978 0.109 Uiso 0.609(7) 1 calc GR . P D 1
H21C H 0.460678 0.633538 0.844345 0.109 Uiso 0.609(7) 1 calc GR . P D 1
C20 C 0.4103(5) 0.4705(4) 0.8921(5) 0.065(2) Uani 0.609(7) 1 d D . P D 1
H20A H 0.390547 0.429837 0.864022 0.098 Uiso 0.609(7) 1 calc GR . P D 1
H20B H 0.367805 0.489688 0.917660 0.098 Uiso 0.609(7) 1 calc GR . P D 1
H20C H 0.453648 0.454074 0.923770 0.098 Uiso 0.609(7) 1 calc GR . P D 1
C19 C 0.3545(4) 0.5430(4) 0.7958(4) 0.065(2) Uani 0.609(7) 1 d D . P D 1
H19A H 0.366386 0.579501 0.762147 0.097 Uiso 0.609(7) 1 calc GR . P D 1
H19B H 0.312228 0.560687 0.822531 0.097 Uiso 0.609(7) 1 calc GR . P D 1
H19C H 0.337563 0.498196 0.772577 0.097 Uiso 0.609(7) 1 calc GR . P D 1
C21A C 0.4286(14) 0.6078(9) 0.8539(10) 0.073(3) Uani 0.391(7) 1 d D . P D 2
H21D H 0.480461 0.630320 0.862630 0.109 Uiso 0.391(7) 1 calc GR . P D 2
H21E H 0.395666 0.619526 0.890954 0.109 Uiso 0.391(7) 1 calc GR . P D 2
H21F H 0.403610 0.626129 0.811012 0.109 Uiso 0.391(7) 1 calc GR . P D 2
C19A C 0.3800(6) 0.4769(7) 0.8573(7) 0.058(3) Uani 0.391(7) 1 d D . P D 2
H19D H 0.348689 0.470418 0.814036 0.088 Uiso 0.391(7) 1 calc GR . P D 2
H19E H 0.345924 0.494195 0.891682 0.088 Uiso 0.391(7) 1 calc GR . P D 2
H19F H 0.403554 0.430574 0.871812 0.088 Uiso 0.391(7) 1 calc GR . P D 2
C20A C 0.4953(6) 0.5172(6) 0.9283(4) 0.055(3) Uani 0.391(7) 1 d D . P D 2
H20D H 0.512265 0.466839 0.934393 0.083 Uiso 0.391(7) 1 calc GR . P D 2
H20E H 0.463342 0.531095 0.965457 0.083 Uiso 0.391(7) 1 calc GR . P D 2
H20F H 0.541579 0.548628 0.928492 0.083 Uiso 0.391(7) 1 calc GR . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
C24 O3 H3 109.5 . . ?
C39 O4 H4 109.5 . . ?
C46 O5 H5 109.5 . . ?
C61 O6 H6 109.5 . . ?
O1 C1 C2 119.9(3) . . ?
O1 C1 C6 118.3(3) . . ?
C6 C1 C2 121.8(3) . . ?
C1 C2 C66 121.3(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C66 120.8(3) . . ?
C2 C3 H3A 118.6 . . ?
C2 C3 C4 122.9(3) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 C7 122.5(3) . . ?
C4 C5 H5A 118.6 . . ?
C4 C5 C6 122.8(3) . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C11 121.7(3) . . ?
C5 C6 C11 120.3(3) . . ?
C8 C7 C4 109.3(3) . . ?
C9 C7 C4 111.0(3) . . ?
C9 C7 C8 108.8(3) . . ?
C10 C7 C4 112.4(3) . . ?
C10 C7 C8 108.6(4) . . ?
C10 C7 C9 106.6(3) . . ?
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 108.4 . . ?
C6 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C6 115.7(2) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 C17 117.6(3) . . ?
C17 C12 C11 122.2(3) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C18 121.9(3) . . ?
C15 C14 C18 120.9(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 C22 119.6(3) . . ?
C17 C16 C22 122.0(3) . . ?
O2 C17 C12 119.8(3) . . ?
O2 C17 C16 118.5(3) . . ?
C16 C17 C12 121.7(3) . . ?
C14 C18 C19 103.3(4) . . ?
C14 C18 C20A 100.1(5) . . ?
C21 C18 C14 112.4(6) . . ?
C21 C18 C19 102.4(6) . . ?
C20 C18 C14 116.8(4) . . ?
C20 C18 C21 117.5(7) . . ?
C20 C18 C19 101.2(6) . . ?
C21A C18 C14 112.5(9) . . ?
C21A C18 C20A 95.5(9) . . ?
C19A C18 C14 115.4(6) . . ?
C19A C18 C21A 125.1(11) . . ?
C19A C18 C20A 100.9(8) . . ?
C16 C22 H22A 108.8 . . ?
C16 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C16 113.9(2) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C24 C23 C22 122.1(3) . . ?
C28 C23 C22 119.9(3) . . ?
C28 C23 C24 117.9(3) . . ?
O3 C24 C23 118.8(2) . . ?
O3 C24 C25 119.3(3) . . ?
C25 C24 C23 121.8(3) . . ?
C24 C25 C26 117.9(3) . . ?
C24 C25 C33 121.6(3) . . ?
C26 C25 C33 120.5(2) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.3(3) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C29 122.8(2) . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C29 119.8(3) . . ?
C23 C28 C27 122.6(3) . . ?
C23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C30 C29 C27 109.0(2) . . ?
C31 C29 C27 112.3(2) . . ?
C31 C29 C30 108.6(2) . . ?
C31 C29 C32 108.1(3) . . ?
C32 C29 C27 109.2(2) . . ?
C32 C29 C30 109.6(3) . . ?
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 . . ?
C25 C33 H33A 108.7 . . ?
C25 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C25 114.0(2) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C35 C34 C33 120.1(3) . . ?
C39 C34 C33 122.0(3) . . ?
C39 C34 C35 117.8(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(3) . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C40 121.5(3) . . ?
C37 C36 C35 117.2(3) . . ?
C37 C36 C40 121.2(3) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.4(3) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 118.1(3) . . ?
C37 C38 C44 120.2(3) . . ?
C39 C38 C44 121.3(3) . . ?
O4 C39 C34 119.5(3) . . ?
O4 C39 C38 118.8(3) . . ?
C34 C39 C38 121.7(3) . . ?
C36 C40 C43 104.1(4) . . ?
C36 C40 C41A 107.1(4) . . ?
C41 C40 C36 109.3(4) . . ?
C41 C40 C42 115.3(6) . . ?
C41 C40 C43 109.3(6) . . ?
C42 C40 C36 112.9(4) . . ?
C42 C40 C43 105.3(6) . . ?
C42A C40 C36 112.3(4) . . ?
C42A C40 C41A 105.7(6) . . ?
C42A C40 C43A 111.8(6) . . ?
C43A C40 C36 115.1(4) . . ?
C43A C40 C41A 103.9(5) . . ?
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 107.3 . . ?
C38 C44 H44B 107.3 . . ?
H44A C44 H44B 106.9 . . ?
C45 C44 C38 120.0(2) . . ?
C45 C44 H44A 107.3 . . ?
C45 C44 H44B 107.3 . . ?
C46 C45 C44 121.8(3) . . ?
C50 C45 C44 119.9(3) . . ?
C50 C45 C46 117.8(3) . . ?
O5 C46 C45 119.4(3) . . ?
O5 C46 C47 118.9(3) . . ?
C47 C46 C45 121.7(3) . . ?
C46 C47 C48 118.2(3) . . ?
C46 C47 C55 121.4(3) . . ?
C48 C47 C55 120.4(3) . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.3(3) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C50 117.2(3) . . ?
C48 C49 C51 123.1(3) . . ?
C50 C49 C51 119.7(3) . . ?
C45 C50 C49 122.7(3) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C49 C51 C54 110.0(3) . . ?
C52 C51 C49 109.1(3) . . ?
C52 C51 C54 109.0(3) . . ?
C53 C51 C49 112.7(3) . . ?
C53 C51 C52 107.9(3) . . ?
C53 C51 C54 108.1(3) . . ?
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 . . ?
C47 C55 H55A 109.0 . . ?
C47 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C47 113.1(2) . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 C61 117.5(3) . . ?
C61 C56 C55 122.4(3) . . ?
C56 C57 H57 118.5 . . ?
C56 C57 C58 123.0(3) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 C62 120.8(3) . . ?
C59 C58 C57 117.0(3) . . ?
C59 C58 C62 122.2(3) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 C58 122.1(3) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C66 119.2(3) . . ?
C61 C60 C59 118.2(3) . . ?
C61 C60 C66 122.5(3) . . ?
O6 C61 C56 119.6(3) . . ?
C60 C61 O6 118.2(3) . . ?
C60 C61 C56 122.2(3) . . ?
C58 C62 C63A 112.1(3) . . ?
C58 C62 C65A 109.4(3) . . ?
C58 C62 C63B 105.8(11) . . ?
C58 C62 C65B 108.3(10) . . ?
C64A C62 C58 110.1(3) . . ?
C64A C62 C63A 107.9(3) . . ?
C64A C62 C65A 109.4(3) . . ?
C65A C62 C63A 107.8(3) . . ?
C63B C62 C65B 105.5(16) . . ?
C64B C62 C58 112.7(10) . . ?
C64B C62 C63B 117.4(16) . . ?
C64B C62 C65B 106.7(16) . . ?
C2 C66 H66A 108.9 . . ?
C2 C66 H66B 108.9 . . ?
C60 C66 C2 113.5(2) . . ?
C60 C66 H66A 108.9 . . ?
C60 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C62 C63A H63A 109.5 . . ?
C62 C63A H63B 109.5 . . ?
C62 C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62 C64A H64A 109.5 . . ?
C62 C64A H64B 109.5 . . ?
C62 C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62 C65A H65A 109.5 . . ?
C62 C65A H65B 109.5 . . ?
C62 C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C62 C63B H63D 109.5 . . ?
C62 C63B H63E 109.5 . . ?
C62 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62 C64B H64D 109.5 . . ?
C62 C64B H64E 109.5 . . ?
C62 C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62 C65B H65D 109.5 . . ?
C62 C65B H65E 109.5 . . ?
C62 C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C70 O8 C72 117.3(6) . . ?
O7 C70 O8 124.5(7) . . ?
O7 C70 C73 127.6(9) . . ?
O8 C70 C73 107.5(8) . . ?
O8 C72 H72A 109.5 . . ?
O8 C72 H72B 109.5 . . ?
O8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70A O8A C72A 116(2) . . ?
O8A C70A C73A 103(2) . . ?
O7A C70A O8A 119(3) . . ?
O7A C70A C73A 138(3) . . ?
C70A C73A H73D 109.5 . . ?
C70A C73A H73E 109.5 . . ?
C70A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
O8A C72A H72D 109.5 . . ?
O8A C72A H72E 109.5 . . ?
O8A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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 . . ?
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 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 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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 1.380(4) . ?
O2 H2 0.8400 . ?
O2 C17 1.368(4) . ?
O3 H3 0.8400 . ?
O3 C24 1.386(3) . ?
O4 H4 0.8400 . ?
O4 C39 1.372(4) . ?
O5 H5 0.8400 . ?
O5 C46 1.377(4) . ?
O6 H6 0.8400 . ?
O6 C61 1.394(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.392(4) . ?
C2 C66 1.526(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.396(4) . ?
C4 C5 1.391(4) . ?
C4 C7 1.533(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C11 1.522(4) . ?
C7 C8 1.531(5) . ?
C7 C9 1.527(4) . ?
C7 C10 1.527(5) . ?
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 1.519(4) . ?
C12 C13 1.391(4) . ?
C12 C17 1.395(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 C15 1.402(5) . ?
C14 C18 1.534(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 C17 1.394(4) . ?
C16 C22 1.528(4) . ?
C18 C21 1.475(12) . ?
C18 C20 1.436(8) . ?
C18 C19 1.738(9) . ?
C18 C21A 1.521(16) . ?
C18 C19A 1.366(11) . ?
C18 C20A 1.785(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(4) . ?
C23 C24 1.399(4) . ?
C23 C28 1.390(4) . ?
C24 C25 1.396(4) . ?
C25 C26 1.396(4) . ?
C25 C33 1.530(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(4) . ?
C27 C28 1.394(4) . ?
C27 C29 1.535(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.534(4) . ?
C29 C31 1.530(4) . ?
C29 C32 1.532(4) . ?
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 1.525(4) . ?
C34 C35 1.394(4) . ?
C34 C39 1.393(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(4) . ?
C36 C37 1.392(4) . ?
C36 C40 1.534(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(4) . ?
C38 C39 1.394(4) . ?
C38 C44 1.525(4) . ?
C40 C41 1.448(9) . ?
C40 C42 1.509(9) . ?
C40 C43 1.643(9) . ?
C40 C41A 1.658(9) . ?
C40 C42A 1.461(9) . ?
C40 C43A 1.509(8) . ?
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 1.523(4) . ?
C45 C46 1.395(4) . ?
C45 C50 1.390(4) . ?
C46 C47 1.390(4) . ?
C47 C48 1.394(4) . ?
C47 C55 1.528(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(4) . ?
C49 C50 1.395(4) . ?
C49 C51 1.536(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.534(4) . ?
C51 C53 1.532(4) . ?
C51 C54 1.538(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 1.528(4) . ?
C56 C57 1.385(4) . ?
C56 C61 1.396(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(4) . ?
C58 C59 1.396(4) . ?
C58 C62 1.533(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(4) . ?
C60 C61 1.388(4) . ?
C60 C66 1.521(4) . ?
C62 C63A 1.554(5) . ?
C62 C64A 1.521(5) . ?
C62 C65A 1.535(5) . ?
C62 C63B 1.536(17) . ?
C62 C64B 1.508(17) . ?
C62 C65B 1.602(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
O7 C70 1.172(12) . ?
O8 C70 1.309(10) . ?
O8 C72 1.407(7) . ?
C70 C73 1.525(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O8A C70A 1.30(3) . ?
O8A C72A 1.48(3) . ?
O7A C70A 1.17(3) . ?
C70A C73A 1.54(3) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
