#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:12:04 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565862.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_1565862
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, C4 H8 O'
_chemical_formula_sum            'C70 H92 O7'
_chemical_formula_weight         1045.43
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.914(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1261(4)
_cell_length_b                   17.8832(4)
_cell_length_c                   19.8489(5)
_cell_measurement_reflns_used    13375
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      76.1640
_cell_measurement_theta_min      3.3130
_cell_volume                     6064.9(2)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -91.00  42.00   1.00    2.92    --    0.00 -50.00 -99.00  133
  2  ω   -101.00 -35.00   1.00    2.92    --    0.00-178.00-120.00   66
  3  ω      1.00  51.00   1.00    2.92    --    0.00 -99.00  30.00   50
  4  ω      1.00  51.00   1.00    2.92    --    0.00 -99.00-120.00   50
  5  ω   -156.00 -80.00   1.00   11.70    --  -60.50 -94.00  60.00   76
  6  ω    -96.00  -2.00   1.00   11.70    --  -60.50 125.00   0.00   94
  7  ω   -156.00 -80.00   1.00   11.70    --  -60.50 -94.00-180.00   76
  8  ω   -152.00 -19.00   1.00   11.70    --  -60.50 -45.00  90.00  133
  9  ω     94.00 152.00   1.00   11.70    --   60.50 125.00 120.00   58
 10  ω     94.00 152.00   1.00   11.70    --   60.50 125.00  30.00   58
 11  ω     57.00 150.00   1.00   11.70    --  121.00 178.00 -30.00   93
 12  ω    100.00 178.00   1.00   11.70    --  121.00 111.00 -90.00   78
 13  ω     25.00 178.00   1.00   11.70    --  121.00 -12.00   0.00  153
 14  ω     29.00 115.00   1.00   11.70    --  121.00-111.00-150.00   86
 15  ω    100.00 178.00   1.00   11.70    --  121.00 111.00 -30.00   78
 16  ω     30.00 168.00   1.00   11.70    --  121.00 -38.00-120.00  138
 17  ω     57.00 150.00   1.00   11.70    --  121.00 178.00-120.00   93
 18  ω     57.00 150.00   1.00   11.70    --  121.00 178.00 120.00   93
 19  ω     29.00 115.00   1.00   11.70    --  121.00-111.00 120.00   86
 20  ω     28.00 178.00   1.00   11.70    --  121.00 -25.00 150.00  150
 21  ω      1.00  51.00   1.00    2.92    --    0.00 -99.00 120.00   50
 22  ω    -92.00  42.00   1.00    2.92    --    0.00 -57.00-180.00  134
 23  ω     19.00 152.00   1.00   11.70    --   60.50  45.00 -90.00  133
 24  ω   -161.00 -50.00   1.00   11.70    --  -60.50 -77.00   0.00  111
;
_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      -0.0372731000
_diffrn_orient_matrix_UB_12      -0.0478674000
_diffrn_orient_matrix_UB_13      -0.0581759000
_diffrn_orient_matrix_UB_21      -0.0820667000
_diffrn_orient_matrix_UB_22      0.0233497000
_diffrn_orient_matrix_UB_23      0.0194608000
_diffrn_orient_matrix_UB_31      0.0019177000
_diffrn_orient_matrix_UB_32      0.0676961000
_diffrn_orient_matrix_UB_33      -0.0478735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21493
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.085
_diffrn_reflns_theta_min         3.299
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70543
_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    1.145
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         21493
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0792
_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)+(0.1618P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14854
_reflns_number_total             21493
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9891° 
 around [0.00 -0.00 1.00] (reciprocal) or [0.08 -0.00 1.00] (direct)
;
_cod_data_source_file            ed5024.cif
_cod_data_source_block           7_x6_THF
_cod_database_code               1565862
_chemical_oxdiff_formula         'C60 H60 O6 N1'
_chemical_oxdiff_usercomment     '100 K, colourless block'
_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   0.943
_shelx_estimated_absorpt_t_min   0.880
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4794(13)
 0.5206(13)
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, All O(H) groups
3. Restrained distances
 C70A-C67A
 1.54 with sigma of 0.02
 C29-C25 = C29-C30 = C29-C31 = C29-C32 = C29-C30A = C29-C31A = C29-C32A
 1.54 with sigma of 0.001
 C6-C4 = C6-C7A = C6-C8A = C6-C9A = C6-C7 = C6-C8 = C6-C9
 1.54 with sigma of 0.001
 C62-C58 = C62-C63 = C62-C64 = C62-C65 = C62-C63A = C62-C65A = C62-C64A
 1.54 with sigma of 0.001
 C70-C69
 1.54 with sigma of 0.02
 C69A-C70A
 1.54 with sigma of 0.02
 O7-C67 = O7-C70
 1.44 with sigma of 0.02
 C68-C67
 1.54 with sigma of 0.02
 O7A-C68A = O7A-C67A
 1.44 with sigma of 0.02
 C69-C68
 1.54 with sigma of 0.02
 C68A-C69A
 1.54 with sigma of 0.02
 C51A-C47 = C51A-C54A = C51A-C53A = C51A-C52A
 1.54 with sigma of 0.02
 C51-C52 = C51-C53 = C51-C54 = C51-C47
 1.54 with sigma of 0.02
 C67-C69
 2.38 with sigma of 0.04
 C67A-C69A
 2.35 with sigma of 0.04
 C67A-C68A
 2.38 with sigma of 0.04
 O7-C69
 2.38 with sigma of 0.04
 O7-C68
 2.38 with sigma of 0.04
 C4-C7
 2.51 with sigma of 0.04
 C4-C8A
 2.51 with sigma of 0.04
 C9A-C4
 2.51 with sigma of 0.04
 C4-C8
 2.51 with sigma of 0.04
 C9-C4
 2.51 with sigma of 0.04
 C4-C7A
 2.51 with sigma of 0.04
 C65A-C64A
 2.51 with sigma of 0.04
 C65A-C63A
 2.51 with sigma of 0.04
 O7A-C70A
 2.38 with sigma of 0.04
 O7A-C69A
 2.38 with sigma of 0.04
 C64A-C63A
 2.51 with sigma of 0.04
 C9A-C7A
 2.51 with sigma of 0.04
 C9A-C8A
 2.51 with sigma of 0.04
 C63-C64
 2.51 with sigma of 0.04
 C7A-C8A
 2.51 with sigma of 0.04
 C65-C64
 2.51 with sigma of 0.04
 C54A-C53A
 2.51 with sigma of 0.04
 C53A-C47
 2.51 with sigma of 0.04
 C52-C53
 2.51 with sigma of 0.04
 C52A-C47
 2.51 with sigma of 0.04
 C54-C47
 2.51 with sigma of 0.04
 C53-C54
 2.51 with sigma of 0.04
 C52-C47
 2.51 with sigma of 0.04
 C53-C47
 2.51 with sigma of 0.04
 C53A-C52A
 2.51 with sigma of 0.04
 C52-C54
 2.51 with sigma of 0.04
 C52A-C54A
 2.51 with sigma of 0.04
 C54A-C47
 2.51 with sigma of 0.04
4. Rigid bond restraints
 C6, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C63, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C68, C67, O7, C70, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C70A, C69A, C68A, O7A, C67A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C68 \\sim C67 \\sim C69 \\sim C70: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
O7A \\sim C68A \\sim H69D \\sim C70A \\sim C67A: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
C6 \\sim C8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C68 \\sim C67 \\sim C69 \\sim O7 \\sim C70: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
C70A \\sim C69A \\sim C68A \\sim O7A \\sim C67A: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C9A) = Uanis(C9)
Uanis(C65A) = Uanis(C65)
Uanis(C64A) = Uanis(C64)
Uanis(C63A) = Uanis(C63)
6. Rigid body (RIGU) restrains
 C62, C63A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(1)
 Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C68A)=
 Sof(H68C)=Sof(H68D)=Sof(O7A)=Sof(C67A)=Sof(H67C)=Sof(H67D)=1-FVAR(2)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(O7)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(2)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=1-FVAR(3)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=FVAR(3)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(4)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(4)
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C51A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(5)
 Sof(C51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(5)
8.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), C68(H68A,H68B), C67(H67A,H67B), C70(H70A,H70B),
 C69(H69A,H69B), C70A(H70C,H70D), C69A(H69C,H69D), C68A(H68C,H68D), C67A(H67C,
 H67D)
8.b Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C8(H8A,H8B,H8C)
8.c 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), C57(H57), C59(H59)
8.d Idealised Me refined as rotating group:
 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), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C7A(H7AA,H7AB,H7AC), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C63A(H63D,
 H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C53A(H53D,H53E,
 H53F), C52A(H52D,H52E,H52F)
8.e 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 1.830
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.26583(12) 0.53591(11) 0.55461(10) 0.0332(5) Uani 1 1 d . . . . .
H1 H 0.226450 0.533437 0.527044 0.050 Uiso 1 1 calc R U . . .
O2 O 0.15186(13) 0.51527(12) 0.46341(11) 0.0366(5) Uani 1 1 d . . . . .
H2 H 0.146868 0.531101 0.423505 0.055 Uiso 1 1 calc R U . . .
O3 O 0.14700(14) 0.58232(14) 0.34668(11) 0.0412(6) Uani 1 1 d . . . . .
H3 H 0.176692 0.614136 0.330641 0.062 Uiso 1 1 calc R U . . .
O4 O 0.24969(12) 0.68005(12) 0.31385(9) 0.0320(4) Uani 1 1 d . . . . .
H4 H 0.287769 0.652815 0.326787 0.048 Uiso 1 1 calc R U . . .
O5 O 0.34138(14) 0.56482(14) 0.33891(10) 0.0419(6) Uani 1 1 d . . . . .
H5 H 0.360393 0.557779 0.378535 0.063 Uiso 1 1 calc R U . . .
O6 O 0.34565(13) 0.49049(12) 0.45332(10) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.329067 0.501794 0.490863 0.054 Uiso 1 1 calc R U . . .
C1 C 0.26782(18) 0.47361(18) 0.59648(14) 0.0299(6) Uani 1 1 d . . . . .
C2 C 0.34057(18) 0.44159(17) 0.61507(14) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.34322(19) 0.38120(18) 0.65894(14) 0.0337(7) Uani 1 1 d . . . . .
H3A H 0.392359 0.358784 0.671507 0.040 Uiso 1 1 calc R U . . .
C4 C 0.27651(19) 0.35251(15) 0.68505(13) 0.0340(6) Uani 1 1 d D . . . .
C5 C 0.20464(19) 0.38583(17) 0.66443(14) 0.0327(6) Uani 1 1 d . . . . .
H5A H 0.158231 0.366352 0.681355 0.039 Uiso 1 1 calc R U . . .
C6 C 0.28008(15) 0.28614(14) 0.73450(12) 0.0409(7) Uani 1 1 d D U . . .
C10 C 0.19861(17) 0.44587(17) 0.62046(13) 0.0289(6) Uani 1 1 d . . . . .
C11 C 0.11889(17) 0.47826(18) 0.59773(15) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.125017 0.532013 0.587407 0.037 Uiso 1 1 calc R U . . .
H11B H 0.083931 0.474196 0.635280 0.037 Uiso 1 1 calc R U . . .
C12 C 0.08055(16) 0.43903(16) 0.53565(14) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.02773(17) 0.38090(16) 0.54231(14) 0.0303(6) Uani 1 1 d . . . . .
H13 H 0.013554 0.368044 0.586280 0.036 Uiso 1 1 calc R U . . .
C14 C -0.00555(17) 0.34044(17) 0.48717(14) 0.0307(6) Uani 1 1 d . . . . .
C15 C 0.01831(17) 0.35997(16) 0.42377(14) 0.0293(6) Uani 1 1 d . . . . .
H15 H -0.002712 0.332952 0.385507 0.035 Uiso 1 1 calc R U . . .
C16 C 0.07135(17) 0.41704(16) 0.41385(14) 0.0294(6) Uani 1 1 d . . . . .
C17 C 0.10082(16) 0.45745(16) 0.47098(14) 0.0296(6) Uani 1 1 d . . . . .
C18 C -0.06231(19) 0.27560(18) 0.49371(16) 0.0360(7) Uani 1 1 d . . . . .
C19 C -0.0281(2) 0.2045(2) 0.4643(2) 0.0534(10) Uani 1 1 d . . . . .
H19A H -0.019841 0.212376 0.416461 0.080 Uiso 1 1 calc R U . . .
H19B H -0.064575 0.162820 0.468819 0.080 Uiso 1 1 calc R U . . .
H19C H 0.021994 0.192696 0.488848 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0792(2) 0.2602(2) 0.56710(18) 0.0517(9) Uani 1 1 d . . . . .
H20A H -0.030208 0.248251 0.593287 0.078 Uiso 1 1 calc R U . . .
H20B H -0.115339 0.217822 0.568813 0.078 Uiso 1 1 calc R U . . .
H20C H -0.102929 0.304565 0.586235 0.078 Uiso 1 1 calc R U . . .
C21 C -0.1400(2) 0.2930(2) 0.4550(2) 0.0492(9) Uani 1 1 d . . . . .
H21A H -0.163607 0.337121 0.474708 0.074 Uiso 1 1 calc R U . . .
H21B H -0.175306 0.250197 0.457716 0.074 Uiso 1 1 calc R U . . .
H21C H -0.131008 0.303007 0.407575 0.074 Uiso 1 1 calc R U . . .
C22 C 0.10374(17) 0.42815(17) 0.34562(14) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.101469 0.379322 0.322071 0.037 Uiso 1 1 calc R U . . .
H22B H 0.159728 0.441499 0.353429 0.037 Uiso 1 1 calc R U . . .
C23 C 0.06545(17) 0.48645(17) 0.29720(14) 0.0298(6) Uani 1 1 d . . . . .
C24 C 0.00888(19) 0.46446(18) 0.24792(15) 0.0342(7) Uani 1 1 d . . . . .
H24 H -0.009628 0.414380 0.247776 0.041 Uiso 1 1 calc R U . . .
C25 C -0.02171(17) 0.51408(18) 0.19837(14) 0.0358(7) Uani 1 1 d D . . . .
C26 C 0.00794(18) 0.58595(18) 0.19933(15) 0.0337(6) Uani 1 1 d . . . . .
H26 H -0.011178 0.619917 0.165291 0.040 Uiso 1 1 calc R U . . .
C27 C 0.06453(17) 0.61095(16) 0.24783(14) 0.0290(6) Uani 1 1 d . . . . .
C28 C 0.09150(17) 0.55979(17) 0.29718(14) 0.0304(6) Uani 1 1 d . . . . .
C29 C -0.08272(19) 0.48769(17) 0.14295(15) 0.0514(9) Uani 1 1 d D . . . .
C30 C -0.0537(7) 0.4151(4) 0.1113(5) 0.065(3) Uani 0.387(7) 1 d D . P A 2
H30A H -0.011676 0.426854 0.081934 0.097 Uiso 0.387(7) 1 calc R U P A 2
H30B H -0.097117 0.391237 0.084740 0.097 Uiso 0.387(7) 1 calc R U P A 2
H30C H -0.033869 0.381087 0.147225 0.097 Uiso 0.387(7) 1 calc R U P A 2
C31 C -0.1540(4) 0.4672(6) 0.1826(4) 0.062(3) Uani 0.387(7) 1 d D . P A 2
H31A H -0.138748 0.429360 0.216718 0.093 Uiso 0.387(7) 1 calc R U P A 2
H31B H -0.195797 0.447329 0.151497 0.093 Uiso 0.387(7) 1 calc R U P A 2
H31C H -0.172835 0.512005 0.204949 0.093 Uiso 0.387(7) 1 calc R U P A 2
C32 C -0.1133(7) 0.5513(4) 0.0961(5) 0.053(3) Uani 0.387(7) 1 d D . P A 2
H32A H -0.126622 0.594618 0.123293 0.080 Uiso 0.387(7) 1 calc R U P A 2
H32B H -0.159937 0.534404 0.069034 0.080 Uiso 0.387(7) 1 calc R U P A 2
H32C H -0.072630 0.565521 0.066031 0.080 Uiso 0.387(7) 1 calc R U P A 2
C33 C 0.09740(18) 0.68982(16) 0.24400(14) 0.0290(6) Uani 1 1 d . . . . .
H33A H 0.057847 0.722171 0.219797 0.035 Uiso 1 1 calc R U . . .
H33B H 0.106749 0.709667 0.290410 0.035 Uiso 1 1 calc R U . . .
C34 C 0.17301(17) 0.69427(16) 0.20868(14) 0.0277(6) Uani 1 1 d . . . . .
C35 C 0.17174(17) 0.70471(16) 0.13902(14) 0.0270(6) Uani 1 1 d . . . . .
H35 H 0.122527 0.709710 0.114304 0.032 Uiso 1 1 calc R U . . .
C36 C 0.23918(16) 0.70813(15) 0.10418(13) 0.0265(6) Uani 1 1 d . . . . .
C37 C 0.31128(17) 0.69933(16) 0.14200(14) 0.0289(6) Uani 1 1 d . . . . .
H37 H 0.358263 0.700972 0.119220 0.035 Uiso 1 1 calc R U . . .
C38 C 0.31599(17) 0.68837(16) 0.21127(14) 0.0278(6) Uani 1 1 d . . . . .
C39 C 0.24649(18) 0.68684(16) 0.24443(14) 0.0273(6) Uani 1 1 d . . . . .
C40 C 0.23877(17) 0.72012(18) 0.02812(14) 0.0318(6) Uani 1 1 d . . . . .
C41 C 0.2794(2) 0.6536(2) -0.00330(16) 0.0465(9) Uani 1 1 d . . . . .
H41A H 0.333148 0.649509 0.016621 0.070 Uiso 1 1 calc R U . . .
H41B H 0.280149 0.661088 -0.052153 0.070 Uiso 1 1 calc R U . . .
H41C H 0.250748 0.607529 0.005542 0.070 Uiso 1 1 calc R U . . .
C42 C 0.15613(18) 0.7265(2) -0.00470(15) 0.0372(7) Uani 1 1 d . . . . .
H42A H 0.126850 0.680878 0.004084 0.056 Uiso 1 1 calc R U . . .
H42B H 0.158450 0.733214 -0.053529 0.056 Uiso 1 1 calc R U . . .
H42C H 0.129863 0.769636 0.014200 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2807(2) 0.7930(2) 0.01396(17) 0.0457(8) Uani 1 1 d . . . . .
H43A H 0.254639 0.834523 0.035498 0.069 Uiso 1 1 calc R U . . .
H43B H 0.279231 0.801398 -0.034898 0.069 Uiso 1 1 calc R U . . .
H43C H 0.335269 0.789878 0.032167 0.069 Uiso 1 1 calc R U . . .
C44 C 0.39528(17) 0.67620(17) 0.24966(15) 0.0303(6) Uani 1 1 d . . . . .
H44A H 0.434899 0.707512 0.228992 0.036 Uiso 1 1 calc R U . . .
H44B H 0.392049 0.693052 0.296898 0.036 Uiso 1 1 calc R U . . .
C45 C 0.42220(16) 0.59518(16) 0.24987(14) 0.0296(6) Uani 1 1 d . . . . .
C46 C 0.47549(19) 0.57203(18) 0.20460(16) 0.0363(7) Uani 1 1 d . . . . .
H46 H 0.494611 0.607564 0.174181 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5021(2) 0.4980(2) 0.20218(18) 0.0449(8) Uani 1 1 d D . . . .
C48 C 0.4716(2) 0.44738(19) 0.24667(16) 0.0385(7) Uani 1 1 d . . . . .
H48 H 0.488(2) 0.393(2) 0.2470(18) 0.046 Uiso 1 1 d . U . . .
C49 C 0.41755(18) 0.46771(17) 0.29266(14) 0.0307(6) Uani 1 1 d . . . . .
C50 C 0.39460(17) 0.54254(17) 0.29382(13) 0.0302(6) Uani 1 1 d . . . . .
C55 C 0.38384(18) 0.40854(17) 0.33765(14) 0.0324(6) Uani 1 1 d . . . . .
H55A H 0.328760 0.421759 0.344320 0.039 Uiso 1 1 calc R U . . .
H55B H 0.383514 0.360048 0.313575 0.039 Uiso 1 1 calc R U . . .
C56 C 0.42674(17) 0.39826(16) 0.40657(14) 0.0302(6) Uani 1 1 d . . . . .
C57 C 0.48719(17) 0.34662(17) 0.41600(15) 0.0308(6) Uani 1 1 d . . . . .
H57 H 0.502896 0.319339 0.378143 0.037 Uiso 1 1 calc R U . . .
C58 C 0.52553(15) 0.33354(15) 0.47910(16) 0.0322(6) Uani 1 1 d D . . . .
C59 C 0.50080(17) 0.37448(17) 0.53324(15) 0.0316(6) Uani 1 1 d . . . . .
H59 H 0.526038 0.366099 0.576696 0.038 Uiso 1 1 calc R U . . .
C60 C 0.44098(16) 0.42705(17) 0.52697(14) 0.0292(6) Uani 1 1 d . . . . .
C61 C 0.40445(16) 0.43818(16) 0.46259(14) 0.0291(6) Uani 1 1 d . . . . .
C62 C 0.59036(14) 0.27421(14) 0.48909(13) 0.0378(7) Uani 1 1 d D U . . .
C63 C 0.6575(3) 0.3018(4) 0.5383(3) 0.0422(14) Uani 0.756(10) 1 d D U P B 2
H63A H 0.676537 0.350080 0.522837 0.063 Uiso 0.756(10) 1 calc R U P B 2
H63B H 0.700265 0.265319 0.540092 0.063 Uiso 0.756(10) 1 calc R U P B 2
H63C H 0.638378 0.307585 0.583484 0.063 Uiso 0.756(10) 1 calc R U P B 2
C64 C 0.5562(4) 0.2012(3) 0.5158(6) 0.090(3) Uani 0.756(10) 1 d D . P B 2
H64A H 0.532584 0.211132 0.558471 0.135 Uiso 0.756(10) 1 calc R U P B 2
H64B H 0.598051 0.164176 0.523149 0.135 Uiso 0.756(10) 1 calc R U P B 2
H64C H 0.516149 0.181909 0.482622 0.135 Uiso 0.756(10) 1 calc R U P B 2
C65 C 0.6293(3) 0.2599(4) 0.42259(18) 0.0526(16) Uani 0.756(10) 1 d D . P B 2
H65A H 0.589335 0.245674 0.387269 0.079 Uiso 0.756(10) 1 calc R U P B 2
H65B H 0.667708 0.219487 0.429200 0.079 Uiso 0.756(10) 1 calc R U P B 2
H65C H 0.655783 0.305566 0.408992 0.079 Uiso 0.756(10) 1 calc R U P B 2
C66 C 0.41625(17) 0.46956(18) 0.58787(15) 0.0322(6) Uani 1 1 d . . . . .
H66A H 0.409795 0.522962 0.575591 0.039 Uiso 1 1 calc R U . . .
H66B H 0.458627 0.466159 0.624244 0.039 Uiso 1 1 calc R U . . .
C7A C 0.3114(18) 0.311(2) 0.8057(7) 0.083(12) Uani 0.138(5) 1 d D . P C 2
H7AA H 0.280255 0.352704 0.820615 0.124 Uiso 0.138(5) 1 calc R U P C 2
H7AB H 0.366208 0.325940 0.804592 0.124 Uiso 0.138(5) 1 calc R U P C 2
H7AC H 0.307576 0.268723 0.837134 0.124 Uiso 0.138(5) 1 calc R U P C 2
C8A C 0.1972(6) 0.2576(15) 0.7463(13) 0.055(7) Uani 0.138(5) 1 d D U P C 2
H8AA H 0.200886 0.215424 0.777896 0.083 Uiso 0.138(5) 1 calc R U P C 2
H8AB H 0.166848 0.297958 0.765280 0.083 Uiso 0.138(5) 1 calc R U P C 2
H8AC H 0.171317 0.241265 0.703280 0.083 Uiso 0.138(5) 1 calc R U P C 2
C9A C 0.3137(14) 0.2149(8) 0.7039(11) 0.0492(11) Uani 0.138(5) 1 d D . P C 2
H9AA H 0.314660 0.174465 0.737278 0.074 Uiso 0.138(5) 1 calc R U P C 2
H9AB H 0.280693 0.200136 0.663789 0.074 Uiso 0.138(5) 1 calc R U P C 2
H9AC H 0.366967 0.224705 0.691122 0.074 Uiso 0.138(5) 1 calc R U P C 2
C7 C 0.36476(17) 0.2600(2) 0.7519(2) 0.0442(10) Uani 0.862(5) 1 d D . P C 1
H7A H 0.395158 0.301032 0.773283 0.066 Uiso 0.862(5) 1 calc R U P C 1
H7B H 0.388444 0.244754 0.710469 0.066 Uiso 0.862(5) 1 calc R U P C 1
H7C H 0.364557 0.217432 0.783033 0.066 Uiso 0.862(5) 1 calc R U P C 1
C8 C 0.2438(3) 0.3094(3) 0.80010(15) 0.0506(11) Uani 0.862(5) 1 d D . P C 1
H8A H 0.273539 0.351236 0.820839 0.076 Uiso 0.862(5) 1 calc R U P C 1
H8B H 0.189343 0.324769 0.789822 0.076 Uiso 0.862(5) 1 calc R U P C 1
H8C H 0.245324 0.266999 0.831448 0.076 Uiso 0.862(5) 1 calc R U P C 1
C9 C 0.2334(3) 0.22049(19) 0.7020(2) 0.0492(11) Uani 0.862(5) 1 d D . P C 1
H9A H 0.235043 0.178046 0.733268 0.074 Uiso 0.862(5) 1 calc R U P C 1
H9B H 0.256421 0.205757 0.660105 0.074 Uiso 0.862(5) 1 calc R U P C 1
H9C H 0.178910 0.235821 0.691803 0.074 Uiso 0.862(5) 1 calc R U P C 1
C68 C 0.2172(14) 0.4349(12) 0.1873(10) 0.183(9) Uani 0.639(14) 1 d D U P D 1
H68A H 0.233994 0.445406 0.235026 0.220 Uiso 0.639(14) 1 calc R U P D 1
H68B H 0.159599 0.428922 0.181703 0.220 Uiso 0.639(14) 1 calc R U P D 1
C67 C 0.2623(11) 0.3686(6) 0.1572(6) 0.102(5) Uani 0.639(14) 1 d D U P D 1
H67A H 0.315992 0.365346 0.178887 0.122 Uiso 0.639(14) 1 calc R U P D 1
H67B H 0.235006 0.320778 0.164591 0.122 Uiso 0.639(14) 1 calc R U P D 1
O7 O 0.2647(5) 0.3828(5) 0.0881(4) 0.107(3) Uani 0.639(14) 1 d D U P D 1
C70 C 0.2485(15) 0.4577(8) 0.0737(7) 0.146(8) Uani 0.639(14) 1 d D U P D 1
H70A H 0.196592 0.463036 0.049089 0.175 Uiso 0.639(14) 1 calc R U P D 1
H70B H 0.288745 0.479335 0.045955 0.175 Uiso 0.639(14) 1 calc R U P D 1
C69 C 0.2496(13) 0.4929(6) 0.1368(7) 0.146(7) Uani 0.639(14) 1 d D U P D 1
H69A H 0.216343 0.538195 0.134082 0.176 Uiso 0.639(14) 1 calc R U P D 1
H69B H 0.303646 0.507763 0.151932 0.176 Uiso 0.639(14) 1 calc R U P D 1
C70A C 0.2746(11) 0.4302(15) 0.0776(9) 0.078(6) Uani 0.361(14) 1 d D U P D 2
H70C H 0.281832 0.392623 0.041920 0.094 Uiso 0.361(14) 1 calc R U P D 2
H70D H 0.316056 0.468526 0.075446 0.094 Uiso 0.361(14) 1 calc R U P D 2
C69A C 0.1975(7) 0.4652(8) 0.0667(6) 0.054(3) Uani 0.361(14) 1 d D U P D 2
H69C H 0.197800 0.507383 0.034458 0.065 Uiso 0.361(14) 1 calc R U P D 2
H69D H 0.156565 0.428712 0.051319 0.065 Uiso 0.361(14) 1 calc R U P D 2
C68A C 0.1888(11) 0.4896(9) 0.1335(7) 0.076(5) Uani 0.361(14) 1 d D U P D 2
H68C H 0.132440 0.493685 0.141091 0.091 Uiso 0.361(14) 1 calc R U P D 2
H68D H 0.212410 0.539919 0.139769 0.091 Uiso 0.361(14) 1 calc R U P D 2
O7A O 0.2256(7) 0.4390(10) 0.1822(5) 0.089(6) Uani 0.361(14) 1 d D U P D 2
C67A C 0.2803(12) 0.3942(14) 0.1437(8) 0.093(7) Uani 0.361(14) 1 d D U P D 2
H67C H 0.334339 0.396806 0.164679 0.112 Uiso 0.361(14) 1 calc R U P D 2
H67D H 0.263715 0.341250 0.140385 0.112 Uiso 0.361(14) 1 calc R U P D 2
C30A C -0.1085(5) 0.4058(2) 0.1500(4) 0.069(2) Uani 0.613(7) 1 d D . P A 1
H30D H -0.063225 0.372833 0.146780 0.103 Uiso 0.613(7) 1 calc R U P A 1
H30E H -0.148310 0.393704 0.113794 0.103 Uiso 0.613(7) 1 calc R U P A 1
H30F H -0.130464 0.398745 0.193863 0.103 Uiso 0.613(7) 1 calc R U P A 1
C31A C -0.1515(3) 0.5431(4) 0.1361(4) 0.070(2) Uani 0.613(7) 1 d D . P A 1
H31D H -0.180177 0.541608 0.177156 0.104 Uiso 0.613(7) 1 calc R U P A 1
H31E H -0.186768 0.529164 0.097127 0.104 Uiso 0.613(7) 1 calc R U P A 1
H31F H -0.131479 0.593699 0.129620 0.104 Uiso 0.613(7) 1 calc R U P A 1
C32A C -0.0436(4) 0.4905(4) 0.0753(2) 0.063(2) Uani 0.613(7) 1 d D . P A 1
H32D H -0.022468 0.540667 0.068599 0.094 Uiso 0.613(7) 1 calc R U P A 1
H32E H -0.082383 0.478672 0.038227 0.094 Uiso 0.613(7) 1 calc R U P A 1
H32F H -0.000955 0.453837 0.075987 0.094 Uiso 0.613(7) 1 calc R U P A 1
C63A C 0.6662(9) 0.3116(14) 0.5185(10) 0.0422(14) Uani 0.244(10) 1 d D . P B 1
H63D H 0.689000 0.341414 0.483428 0.063 Uiso 0.244(10) 1 calc R U P B 1
H63E H 0.703520 0.272979 0.534708 0.063 Uiso 0.244(10) 1 calc R U P B 1
H63F H 0.654263 0.344107 0.556219 0.063 Uiso 0.244(10) 1 calc R U P B 1
C65A C 0.6025(12) 0.2222(10) 0.4289(6) 0.0526(16) Uani 0.244(10) 1 d D . P B 1
H65D H 0.552947 0.197634 0.414726 0.079 Uiso 0.244(10) 1 calc R U P B 1
H65E H 0.641829 0.184274 0.442361 0.079 Uiso 0.244(10) 1 calc R U P B 1
H65F H 0.620513 0.251618 0.391282 0.079 Uiso 0.244(10) 1 calc R U P B 1
C64A C 0.5641(15) 0.2248(11) 0.5469(9) 0.090(3) Uani 0.244(10) 1 d D . P B 1
H64D H 0.549301 0.256663 0.584201 0.135 Uiso 0.244(10) 1 calc R U P B 1
H64E H 0.607187 0.191886 0.562883 0.135 Uiso 0.244(10) 1 calc R U P B 1
H64F H 0.519026 0.194533 0.530573 0.135 Uiso 0.244(10) 1 calc R U P B 1
C51 C 0.5476(6) 0.4732(7) 0.1426(5) 0.053(3) Uani 0.523(7) 1 d D . P E 1
C52 C 0.5730(11) 0.3929(8) 0.1502(8) 0.084(6) Uani 0.523(7) 1 d D . P E 1
H52A H 0.596237 0.384598 0.196098 0.127 Uiso 0.523(7) 1 calc R U P E 1
H52B H 0.611877 0.381729 0.117568 0.127 Uiso 0.523(7) 1 calc R U P E 1
H52C H 0.527591 0.360069 0.141852 0.127 Uiso 0.523(7) 1 calc R U P E 1
C53 C 0.6207(5) 0.5231(6) 0.1470(5) 0.062(2) Uani 0.523(7) 1 d D . P E 1
H53A H 0.605072 0.575406 0.139891 0.093 Uiso 0.523(7) 1 calc R U P E 1
H53B H 0.655536 0.508101 0.112262 0.093 Uiso 0.523(7) 1 calc R U P E 1
H53C H 0.648155 0.517789 0.191727 0.093 Uiso 0.523(7) 1 calc R U P E 1
C54 C 0.5042(5) 0.4831(4) 0.0728(3) 0.052(2) Uani 0.523(7) 1 d D . P E 1
H54A H 0.455816 0.453613 0.070643 0.079 Uiso 0.523(7) 1 calc R U P E 1
H54B H 0.537614 0.465922 0.037783 0.079 Uiso 0.523(7) 1 calc R U P E 1
H54C H 0.491402 0.536007 0.065572 0.079 Uiso 0.523(7) 1 calc R U P E 1
C54A C 0.6488(4) 0.4621(5) 0.2096(4) 0.049(2) Uani 0.477(7) 1 d D . P E 2
H54D H 0.662956 0.508920 0.232966 0.074 Uiso 0.477(7) 1 calc R U P E 2
H54E H 0.691773 0.446199 0.182781 0.074 Uiso 0.477(7) 1 calc R U P E 2
H54F H 0.638877 0.423370 0.242944 0.074 Uiso 0.477(7) 1 calc R U P E 2
C53A C 0.5512(9) 0.4014(8) 0.1276(7) 0.056(4) Uani 0.477(7) 1 d D . P E 2
H53D H 0.538378 0.364033 0.161203 0.084 Uiso 0.477(7) 1 calc R U P E 2
H53E H 0.594528 0.383184 0.102328 0.084 Uiso 0.477(7) 1 calc R U P E 2
H53F H 0.505254 0.410244 0.096370 0.084 Uiso 0.477(7) 1 calc R U P E 2
C51A C 0.5749(6) 0.4741(6) 0.1631(5) 0.039(2) Uani 0.477(7) 1 d D . P E 2
C52A C 0.5913(6) 0.5320(5) 0.1099(4) 0.052(2) Uani 0.477(7) 1 d D . P E 2
H52D H 0.543290 0.541767 0.081514 0.077 Uiso 0.477(7) 1 calc R U P E 2
H52E H 0.631825 0.513100 0.081710 0.077 Uiso 0.477(7) 1 calc R U P E 2
H52F H 0.609401 0.578422 0.132005 0.077 Uiso 0.477(7) 1 calc R U P E 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 . . ?
C28 O3 H3 109.5 . . ?
C39 O4 H4 109.5 . . ?
C50 O5 H5 109.5 . . ?
C61 O6 H6 109.5 . . ?
O1 C1 C2 118.1(3) . . ?
O1 C1 C10 120.1(3) . . ?
C2 C1 C10 121.7(3) . . ?
C1 C2 C66 122.5(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C66 119.1(3) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C6 121.8(3) . . ?
C5 C4 C6 120.6(3) . . ?
C4 C5 H5A 118.7 . . ?
C10 C5 C4 122.7(3) . . ?
C10 C5 H5A 118.7 . . ?
C4 C6 C7A 111.2(14) . . ?
C4 C6 C8A 110.8(10) . . ?
C4 C6 C9A 112.7(9) . . ?
C4 C6 C7 111.9(2) . . ?
C7A C6 C8A 102.8(15) . . ?
C9A C6 C7A 118.8(16) . . ?
C9A C6 C8A 99.1(14) . . ?
C8 C6 C4 109.3(2) . . ?
C8 C6 C7 108.7(3) . . ?
C9 C6 C4 108.9(2) . . ?
C9 C6 C7 108.5(3) . . ?
C9 C6 C8 109.5(3) . . ?
C1 C10 C11 121.9(3) . . ?
C5 C10 C1 117.5(3) . . ?
C5 C10 C11 120.6(3) . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 113.1(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 C17 118.0(3) . . ?
C17 C12 C11 121.0(3) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(3) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C18 123.7(3) . . ?
C15 C14 C13 116.6(3) . . ?
C15 C14 C18 119.7(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.1(3) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 117.7(3) . . ?
C15 C16 C22 120.5(3) . . ?
C17 C16 C22 121.4(3) . . ?
O2 C17 C12 118.8(3) . . ?
O2 C17 C16 119.7(3) . . ?
C12 C17 C16 121.5(3) . . ?
C14 C18 C19 109.7(3) . . ?
C14 C18 C20 112.4(3) . . ?
C20 C18 C19 108.4(3) . . ?
C21 C18 C14 110.0(3) . . ?
C21 C18 C19 108.7(3) . . ?
C21 C18 C20 107.6(3) . . ?
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 107.6 . . ?
C16 C22 H22B 107.6 . . ?
C16 C22 C23 118.9(2) . . ?
H22A C22 H22B 107.0 . . ?
C23 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
C24 C23 C22 119.8(3) . . ?
C28 C23 C22 121.3(3) . . ?
C28 C23 C24 118.6(3) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C29 120.7(3) . . ?
C26 C25 C24 117.4(2) . . ?
C26 C25 C29 121.8(3) . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.1(3) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 117.1(3) . . ?
C26 C27 C33 120.3(3) . . ?
C28 C27 C33 122.4(3) . . ?
O3 C28 C23 118.8(3) . . ?
O3 C28 C27 119.2(3) . . ?
C23 C28 C27 122.0(3) . . ?
C25 C29 C31 103.3(4) . . ?
C25 C29 C32 113.0(4) . . ?
C25 C29 C32A 107.4(3) . . ?
C30 C29 C25 109.1(4) . . ?
C30 C29 C31 107.3(7) . . ?
C30 C29 C32 118.9(6) . . ?
C32 C29 C31 103.7(7) . . ?
C30A C29 C25 114.3(3) . . ?
C30A C29 C32A 104.7(5) . . ?
C31A C29 C25 110.2(3) . . ?
C31A C29 C30A 113.4(5) . . ?
C31A C29 C32A 106.2(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 108.8 . . ?
C27 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C27 113.7(2) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 C39 117.7(3) . . ?
C39 C34 C33 121.6(2) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 122.9(3) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 117.3(2) . . ?
C35 C36 C40 123.5(2) . . ?
C37 C36 C40 119.2(2) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C39 118.4(3) . . ?
C37 C38 C44 120.3(3) . . ?
C39 C38 C44 121.2(2) . . ?
O4 C39 C34 119.0(3) . . ?
O4 C39 C38 119.6(3) . . ?
C38 C39 C34 121.4(3) . . ?
C36 C40 C41 108.8(2) . . ?
C42 C40 C36 112.1(2) . . ?
C42 C40 C41 108.6(3) . . ?
C42 C40 C43 107.0(3) . . ?
C43 C40 C36 109.4(2) . . ?
C43 C40 C41 110.9(3) . . ?
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 108.9 . . ?
C38 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C38 113.3(2) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 C50 118.2(3) . . ?
C50 C45 C44 122.1(3) . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.3(3) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C51 119.1(5) . . ?
C46 C47 C51A 122.9(5) . . ?
C48 C47 C46 117.0(3) . . ?
C48 C47 C51 122.5(5) . . ?
C48 C47 C51A 118.9(5) . . ?
C47 C48 H48 121(2) . . ?
C47 C48 C49 122.9(3) . . ?
C49 C48 H48 116(2) . . ?
C48 C49 C50 117.5(3) . . ?
C48 C49 C55 119.9(3) . . ?
C50 C49 C55 122.5(3) . . ?
O5 C50 C45 118.7(3) . . ?
O5 C50 C49 119.2(3) . . ?
C45 C50 C49 122.1(3) . . ?
C49 C55 H55A 108.4 . . ?
C49 C55 H55B 108.4 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 C49 115.6(2) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 C61 118.3(3) . . ?
C61 C56 C55 120.9(3) . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.2(3) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C62 121.5(3) . . ?
C59 C58 C57 117.2(2) . . ?
C59 C58 C62 121.3(2) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 C58 123.3(3) . . ?
C60 C59 H59 118.4 . . ?
C59 C60 C61 117.3(3) . . ?
C59 C60 C66 120.9(3) . . ?
C61 C60 C66 121.8(3) . . ?
O6 C61 C56 118.6(2) . . ?
O6 C61 C60 119.7(3) . . ?
C56 C61 C60 121.7(3) . . ?
C58 C62 C64 109.9(3) . . ?
C58 C62 C65 110.8(3) . . ?
C58 C62 C63A 109.4(11) . . ?
C58 C62 C65A 116.8(7) . . ?
C58 C62 C64A 104.3(10) . . ?
C63 C62 C58 111.2(3) . . ?
C63 C62 C64 109.8(5) . . ?
C63 C62 C65 104.4(3) . . ?
C64 C62 C65 110.6(5) . . ?
C63A C62 C64A 104.3(12) . . ?
C65A C62 C63A 113.7(12) . . ?
C65A C62 C64A 107.1(11) . . ?
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 108.7 . . ?
C2 C66 H66B 108.7 . . ?
C60 C66 C2 114.2(2) . . ?
C60 C66 H66A 108.7 . . ?
C60 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H68A C68 H68B 110.5 . . ?
C67 C68 H68A 113.1 . . ?
C67 C68 H68B 113.1 . . ?
C67 C68 C69 93.0(11) . . ?
C69 C68 H68A 113.1 . . ?
C69 C68 H68B 113.1 . . ?
C68 C67 H67A 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
O7 C67 C68 106.7(10) . . ?
O7 C67 H67A 110.4 . . ?
O7 C67 H67B 110.4 . . ?
C70 O7 C67 110.9(9) . . ?
O7 C70 H70A 110.8 . . ?
O7 C70 H70B 110.8 . . ?
O7 C70 C69 105.0(9) . . ?
H70A C70 H70B 108.8 . . ?
C69 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
C68 C69 H69A 110.4 . . ?
C68 C69 H69B 110.4 . . ?
C70 C69 C68 106.8(12) . . ?
C70 C69 H69A 110.4 . . ?
C70 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
H70C C70A H70D 108.3 . . ?
C69A C70A H70C 109.9 . . ?
C69A C70A H70D 109.9 . . ?
C67A C70A H70C 109.9 . . ?
C67A C70A H70D 109.9 . . ?
C67A C70A C69A 109.0(12) . . ?
C70A C69A H69C 112.1 . . ?
C70A C69A H69D 112.1 . . ?
H69C C69A H69D 109.7 . . ?
C68A C69A C70A 98.3(12) . . ?
C68A C69A H69C 112.1 . . ?
C68A C69A H69D 112.1 . . ?
C69A C68A H68C 109.3 . . ?
C69A C68A H68D 109.3 . . ?
C69A C68A O7A 111.5(11) . . ?
H68C C68A H68D 108.0 . . ?
O7A C68A H68C 109.3 . . ?
O7A C68A H68D 109.3 . . ?
C68A O7A C67A 104.8(11) . . ?
C70A C67A O7A 102.7(12) . . ?
C70A C67A H67C 111.2 . . ?
C70A C67A H67D 111.2 . . ?
O7A C67A H67C 111.2 . . ?
O7A C67A H67D 111.2 . . ?
H67C C67A H67D 109.1 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C47 C51 C53 104.1(8) . . ?
C47 C51 C54 115.1(8) . . ?
C52 C51 C47 111.1(10) . . ?
C52 C51 C53 108.7(11) . . ?
C52 C51 C54 108.6(10) . . ?
C53 C51 C54 109.0(8) . . ?
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 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C51A C54A H54D 109.5 . . ?
C51A C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
C54A C51A C47 113.0(7) . . ?
C53A C51A C47 105.3(9) . . ?
C53A C51A C54A 110.1(9) . . ?
C52A C51A C47 110.4(7) . . ?
C52A C51A C54A 109.4(8) . . ?
C52A C51A C53A 108.5(10) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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 1.389(4) . ?
O2 H2 0.8400 . ?
O2 C17 1.369(4) . ?
O3 H3 0.8400 . ?
O3 C28 1.380(3) . ?
O4 H4 0.8400 . ?
O4 C39 1.381(3) . ?
O5 H5 0.8400 . ?
O5 C50 1.379(3) . ?
O6 H6 0.8400 . ?
O6 C61 1.378(3) . ?
C1 C2 1.398(4) . ?
C1 C10 1.398(4) . ?
C2 C3 1.386(4) . ?
C2 C66 1.522(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.385(4) . ?
C4 C5 1.403(4) . ?
C4 C6 1.5388(13) . ?
C5 H5A 0.9500 . ?
C5 C10 1.383(4) . ?
C6 C7A 1.5399(14) . ?
C6 C8A 1.5405(14) . ?
C6 C9A 1.5399(13) . ?
C6 C7 1.5407(13) . ?
C6 C8 1.5380(13) . ?
C6 C9 1.5377(13) . ?
C10 C11 1.523(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C14 C15 1.394(4) . ?
C14 C18 1.524(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C16 C17 1.409(4) . ?
C16 C22 1.511(4) . ?
C18 C19 1.533(5) . ?
C18 C20 1.530(5) . ?
C18 C21 1.523(5) . ?
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 1.534(4) . ?
C23 C24 1.386(4) . ?
C23 C28 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C25 C26 1.382(4) . ?
C25 C29 1.5388(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C27 C28 1.396(4) . ?
C27 C33 1.522(4) . ?
C29 C30 1.5383(13) . ?
C29 C31 1.5417(13) . ?
C29 C32 1.5389(13) . ?
C29 C30A 1.5385(13) . ?
C29 C31A 1.5381(13) . ?
C29 C32A 1.5427(13) . ?
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 1.516(4) . ?
C34 C35 1.394(4) . ?
C34 C39 1.408(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 C37 1.409(4) . ?
C36 C40 1.524(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(4) . ?
C38 C39 1.399(4) . ?
C38 C44 1.527(4) . ?
C40 C41 1.532(5) . ?
C40 C42 1.521(4) . ?
C40 C43 1.523(4) . ?
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 1.520(4) . ?
C45 C46 1.387(4) . ?
C45 C50 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(5) . ?
C47 C48 1.391(5) . ?
C47 C51 1.525(11) . ?
C47 C51A 1.572(11) . ?
C48 H48 1.01(4) . ?
C48 C49 1.391(4) . ?
C49 C50 1.395(4) . ?
C49 C55 1.524(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(4) . ?
C56 C57 1.390(4) . ?
C56 C61 1.396(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(4) . ?
C58 C59 1.390(4) . ?
C58 C62 1.5388(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(4) . ?
C60 C61 1.398(4) . ?
C60 C66 1.513(4) . ?
C62 C63 1.5385(13) . ?
C62 C64 1.5390(13) . ?
C62 C65 1.5406(13) . ?
C62 C63A 1.5395(14) . ?
C62 C65A 1.5393(13) . ?
C62 C64A 1.5401(14) . ?
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 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.556(18) . ?
C68 C69 1.57(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 O7 1.397(12) . ?
O7 C70 1.393(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.400(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C69A 1.464(16) . ?
C70A C67A 1.458(18) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C68A 1.413(16) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A O7A 1.439(17) . ?
O7A C67A 1.484(16) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C51 C52 1.504(15) . ?
C51 C53 1.536(13) . ?
C51 C54 1.538(12) . ?
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 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C54A C51A 1.530(11) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C53A C51A 1.520(15) . ?
C51A C52A 1.518(13) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 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(2) . . . . ?
O1 C1 C2 C66 -3.7(4) . . . . ?
O1 C1 C10 C5 -177.1(2) . . . . ?
O1 C1 C10 C11 4.9(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C66 C60 -95.1(4) . . . . ?
C1 C10 C11 C12 90.7(3) . . . . ?
C2 C1 C10 C5 1.0(4) . . . . ?
C2 C1 C10 C11 -177.1(2) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 C6 -179.1(3) . . . . ?
C3 C2 C66 C60 83.7(3) . . . . ?
C3 C4 C5 C10 -0.9(5) . . . . ?
C3 C4 C6 C7A 75.6(13) . . . . ?
C3 C4 C6 C8A -170.7(12) . . . . ?
C3 C4 C6 C9A -60.7(11) . . . . ?
C3 C4 C6 C7 2.2(4) . . . . ?
C3 C4 C6 C8 122.7(3) . . . . ?
C3 C4 C6 C9 -117.7(3) . . . . ?
C4 C5 C10 C1 -0.2(4) . . . . ?
C4 C5 C10 C11 177.8(3) . . . . ?
C5 C4 C6 C7A -104.9(13) . . . . ?
C5 C4 C6 C8A 8.8(12) . . . . ?
C5 C4 C6 C9A 118.9(11) . . . . ?
C5 C4 C6 C7 -178.2(3) . . . . ?
C5 C4 C6 C8 -57.7(4) . . . . ?
C5 C4 C6 C9 61.8(4) . . . . ?
C5 C10 C11 C12 -87.3(3) . . . . ?
C6 C4 C5 C10 179.5(3) . . . . ?
C10 C1 C2 C3 -0.6(4) . . . . ?
C10 C1 C2 C66 178.2(2) . . . . ?
C10 C11 C12 C13 94.5(3) . . . . ?
C10 C11 C12 C17 -81.7(3) . . . . ?
C11 C12 C13 C14 -176.3(3) . . . . ?
C11 C12 C17 O2 -4.6(4) . . . . ?
C11 C12 C17 C16 174.0(3) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C12 C13 C14 C18 178.8(3) . . . . ?
C13 C12 C17 O2 179.0(2) . . . . ?
C13 C12 C17 C16 -2.3(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C18 C19 -120.2(3) . . . . ?
C13 C14 C18 C20 0.4(4) . . . . ?
C13 C14 C18 C21 120.3(3) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C22 171.1(3) . . . . ?
C15 C14 C18 C19 57.0(4) . . . . ?
C15 C14 C18 C20 177.6(3) . . . . ?
C15 C14 C18 C21 -62.5(4) . . . . ?
C15 C16 C17 O2 -178.5(3) . . . . ?
C15 C16 C17 C12 2.8(4) . . . . ?
C15 C16 C22 C23 96.6(3) . . . . ?
C16 C22 C23 C24 -95.5(3) . . . . ?
C16 C22 C23 C28 90.9(3) . . . . ?
C17 C12 C13 C14 0.1(4) . . . . ?
C17 C16 C22 C23 -91.4(3) . . . . ?
C18 C14 C15 C16 -178.3(3) . . . . ?
C22 C16 C17 O2 9.3(4) . . . . ?
C22 C16 C17 C12 -169.3(3) . . . . ?
C22 C23 C24 C25 -173.3(3) . . . . ?
C22 C23 C28 O3 -7.2(4) . . . . ?
C22 C23 C28 C27 171.4(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C23 C24 C25 C29 178.2(3) . . . . ?
C24 C23 C28 O3 179.1(3) . . . . ?
C24 C23 C28 C27 -2.3(4) . . . . ?
C24 C25 C26 C27 -1.7(5) . . . . ?
C24 C25 C29 C30 -49.1(6) . . . . ?
C24 C25 C29 C31 64.8(5) . . . . ?
C24 C25 C29 C32 176.2(6) . . . . ?
C24 C25 C29 C30A 3.1(6) . . . . ?
C24 C25 C29 C31A 132.2(5) . . . . ?
C24 C25 C29 C32A -112.6(4) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C27 C33 177.1(3) . . . . ?
C26 C25 C29 C30 127.5(6) . . . . ?
C26 C25 C29 C31 -118.6(5) . . . . ?
C26 C25 C29 C32 -7.2(7) . . . . ?
C26 C25 C29 C30A 179.7(5) . . . . ?
C26 C25 C29 C31A -51.2(5) . . . . ?
C26 C25 C29 C32A 64.0(5) . . . . ?
C26 C27 C28 O3 -179.3(3) . . . . ?
C26 C27 C28 C23 2.1(4) . . . . ?
C26 C27 C33 C34 -95.1(3) . . . . ?
C27 C33 C34 C35 89.1(3) . . . . ?
C27 C33 C34 C39 -89.8(3) . . . . ?
C28 C23 C24 C25 0.5(5) . . . . ?
C28 C27 C33 C34 81.9(3) . . . . ?
C29 C25 C26 C27 -178.4(3) . . . . ?
C33 C27 C28 O3 3.6(4) . . . . ?
C33 C27 C28 C23 -175.0(3) . . . . ?
C33 C34 C35 C36 -179.1(3) . . . . ?
C33 C34 C39 O4 -4.1(4) . . . . ?
C33 C34 C39 C38 177.7(2) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C34 C35 C36 C40 -179.5(3) . . . . ?
C35 C34 C39 O4 176.9(3) . . . . ?
C35 C34 C39 C38 -1.2(4) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C35 C36 C40 C41 -121.0(3) . . . . ?
C35 C36 C40 C42 -0.9(4) . . . . ?
C35 C36 C40 C43 117.7(3) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C36 C37 C38 C44 177.7(3) . . . . ?
C37 C36 C40 C41 58.4(4) . . . . ?
C37 C36 C40 C42 178.6(3) . . . . ?
C37 C36 C40 C43 -62.9(4) . . . . ?
C37 C38 C39 O4 -176.5(3) . . . . ?
C37 C38 C39 C34 1.6(4) . . . . ?
C37 C38 C44 C45 -85.3(3) . . . . ?
C38 C44 C45 C46 99.0(3) . . . . ?
C38 C44 C45 C50 -80.4(3) . . . . ?
C39 C34 C35 C36 -0.1(4) . . . . ?
C39 C38 C44 C45 93.1(3) . . . . ?
C40 C36 C37 C38 179.9(3) . . . . ?
C44 C38 C39 O4 5.1(4) . . . . ?
C44 C38 C39 C34 -176.8(2) . . . . ?
C44 C45 C46 C47 -179.7(3) . . . . ?
C44 C45 C50 O5 -0.4(4) . . . . ?
C44 C45 C50 C49 178.1(3) . . . . ?
C45 C46 C47 C48 1.2(5) . . . . ?
C45 C46 C47 C51 168.0(6) . . . . ?
C45 C46 C47 C51A -166.4(5) . . . . ?
C46 C45 C50 O5 -179.8(3) . . . . ?
C46 C45 C50 C49 -1.3(4) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C46 C47 C51 C52 178.3(9) . . . . ?
C46 C47 C51 C53 61.5(9) . . . . ?
C46 C47 C51 C54 -57.8(10) . . . . ?
C46 C47 C51A C54A 101.7(8) . . . . ?
C46 C47 C51A C53A -138.0(7) . . . . ?
C46 C47 C51A C52A -21.1(10) . . . . ?
C47 C48 C49 C50 -0.7(5) . . . . ?
C47 C48 C49 C55 177.3(3) . . . . ?
C48 C47 C51 C52 -15.6(13) . . . . ?
C48 C47 C51 C53 -132.4(7) . . . . ?
C48 C47 C51 C54 108.3(8) . . . . ?
C48 C47 C51A C54A -65.7(9) . . . . ?
C48 C47 C51A C53A 54.5(9) . . . . ?
C48 C47 C51A C52A 171.5(6) . . . . ?
C48 C49 C50 O5 -179.8(3) . . . . ?
C48 C49 C50 C45 1.8(4) . . . . ?
C48 C49 C55 C56 93.0(3) . . . . ?
C49 C55 C56 C57 -90.8(3) . . . . ?
C49 C55 C56 C61 91.8(3) . . . . ?
C50 C45 C46 C47 -0.2(5) . . . . ?
C50 C49 C55 C56 -89.1(3) . . . . ?
C55 C49 C50 O5 2.3(4) . . . . ?
C55 C49 C50 C45 -176.1(3) . . . . ?
C55 C56 C57 C58 -177.2(3) . . . . ?
C55 C56 C61 O6 -3.8(4) . . . . ?
C55 C56 C61 C60 177.1(3) . . . . ?
C56 C57 C58 C59 0.1(4) . . . . ?
C56 C57 C58 C62 177.8(3) . . . . ?
C57 C56 C61 O6 178.7(3) . . . . ?
C57 C56 C61 C60 -0.3(4) . . . . ?
C57 C58 C59 C60 -0.4(4) . . . . ?
C57 C58 C62 C63 140.6(4) . . . . ?
C57 C58 C62 C64 -97.6(6) . . . . ?
C57 C58 C62 C65 24.9(5) . . . . ?
C57 C58 C62 C63A 122.2(9) . . . . ?
C57 C58 C62 C65A -8.8(11) . . . . ?
C57 C58 C62 C64A -126.7(11) . . . . ?
C58 C59 C60 C61 0.3(4) . . . . ?
C58 C59 C60 C66 179.6(3) . . . . ?
C59 C58 C62 C63 -41.8(4) . . . . ?
C59 C58 C62 C64 80.0(6) . . . . ?
C59 C58 C62 C65 -157.5(4) . . . . ?
C59 C58 C62 C63A -60.2(9) . . . . ?
C59 C58 C62 C65A 168.9(10) . . . . ?
C59 C58 C62 C64A 50.9(11) . . . . ?
C59 C60 C61 O6 -179.0(3) . . . . ?
C59 C60 C61 C56 0.1(4) . . . . ?
C59 C60 C66 C2 -103.0(3) . . . . ?
C61 C56 C57 C58 0.2(4) . . . . ?
C61 C60 C66 C2 76.3(4) . . . . ?
C62 C58 C59 C60 -178.1(3) . . . . ?
C66 C2 C3 C4 -179.4(3) . . . . ?
C66 C60 C61 O6 1.7(4) . . . . ?
C66 C60 C61 C56 -179.2(3) . . . . ?
C68 C67 O7 C70 18(2) . . . . ?
C67 C68 C69 C70 41(2) . . . . ?
C67 O7 C70 C69 10(2) . . . . ?
O7 C70 C69 C68 -34(2) . . . . ?
C69 C68 C67 O7 -33.7(18) . . . . ?
C70A C69A C68A O7A -33(2) . . . . ?
C69A C70A C67A O7A -27(2) . . . . ?
C69A C68A O7A C67A 18(2) . . . . ?
C68A O7A C67A C70A 6(2) . . . . ?
C67A C70A C69A C68A 37(2) . . . . ?
C51 C47 C48 C49 -167.0(6) . . . . ?
C51A C47 C48 C49 167.4(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4794(13) 20699 30269 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5206(13) 20660 30269 nmt -1.0000 0.0001 0.0001 -0.0003 -1.0001 -0.0001
0.1592 -0.0005 0.9994
