#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/42/4134284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134284
loop_
_publ_author_name
'Gropp, Cornelius'
'Fischer, Stefan'
'Husch, Tamara'
'Trapp, Nils'
'Carreira, Erick M.'
'Diederich, François'
_publ_section_title
;
 Molecular Recognition and Cocrystallization of Methylated and Halogenated
 Fragments of Danicalipin A by Enantiopure Alleno-Acetylenic Cage
 Receptors.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4749
_journal_page_last               4755
_journal_paper_doi               10.1021/jacs.9b13217
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C128 H168 O12, C4 H8 Cl2 O'
_chemical_formula_sum            'C132 H176 Cl2 O13'
_chemical_formula_weight         2041.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.59180(10)
_cell_length_b                   18.73920(10)
_cell_length_c                   43.8114(2)
_cell_measurement_reflns_used    109748
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.3780
_cell_measurement_theta_min      3.4780
_cell_volume                     12800.72(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -116.00 -78.00   0.50    2.12    --  -49.37 -77.00 150.00   76
  2  ω   -116.00 -78.00   0.50    2.12    --  -49.37 -77.00   0.00   76
  3  ω   -116.00 -78.00   0.50    2.12    --  -49.37 -77.00 -30.00   76
  4  ω   -116.00 -78.00   0.50    2.12    --  -49.37 -77.00 -90.00   76
  5  ω   -116.00 -78.00   0.50    2.12    --  -49.37 -77.00-120.00   76
  6  ω   -116.00 -78.00   0.50    2.12    --  -49.37 -77.00-150.00   76
  7  ω   -137.00 -78.00   0.50    8.49    --  -70.00 -77.00-180.00  118
  8  ω   -137.00 -78.00   0.50    8.49    --  -70.00 -77.00   0.00  118
  9  ω    -86.00   2.00   0.50    8.49    --  -70.00  57.00 -60.00  176
 10  ω    -73.00  17.00   0.50    2.12    --  -49.37  77.00 -60.00  180
 11  ω     59.00 120.00   0.50    2.12    --   49.37 178.00  90.00  122
 12  ω     91.00 178.00   0.50    8.49    --  110.00 125.00 150.00  174
 13  ω    129.00 170.00   0.50    8.49    --  110.00  77.00  90.00   82
 14  ω    146.00 173.00   0.50    8.49    --  110.00  57.00   0.00   54
 15  ω    118.00 178.00   0.50    8.49    --  110.00  99.00-122.00  120
 16  ω     86.00 177.00   0.50    8.49    --  110.00  77.00-150.00  182
 17  ω     94.00 123.00   0.50    8.49    --  110.00 -19.00 -30.00   58
 18  ω     94.00 122.00   0.50    8.49    --  110.00 -19.00   0.00   56
 19  ω     94.00 123.00   0.50    8.49    --  110.00 -19.00 -60.00   58
 20  ω     81.00 107.00   0.50    8.49    --  110.00 -77.00 -30.00   52
 21  ω     71.00 109.00   0.50    8.49    --  110.00 -99.00   0.00   76
 22  ω     94.00 119.00   0.50    8.49    --  110.00 -19.00  60.00   50
 23  ω     96.00 122.00   0.50    8.49    --  110.00 -19.00 120.00   52
 24  ω    100.00 136.00   0.50    8.49    --  110.00  38.00  90.00   72
 25  ω     94.00 133.00   0.50    8.49    --  110.00  57.00   0.00   78
 26  ω     91.00 178.00   0.50    8.49    --  110.00 125.00   0.00  174
 27  ω     91.00 178.00   0.50    8.49    --  110.00 125.00 -30.00  174
 28  ω     86.00 177.00   0.50    8.49    --  110.00  77.00-180.00  182
 29  ω     94.00 120.00   0.50    8.49    --  110.00 -19.00-150.00   52
 30  ω     83.00 109.00   0.50    8.49    --  110.00 -99.00-150.00   52
 31  ω     40.00  86.00   0.50    8.49    --  110.00 -99.00 -30.00   92
 32  ω     47.00 118.00   0.50    8.49    --  110.00-125.00 -30.00  142
 33  ω     38.00  84.00   0.50    8.49    --  110.00 -57.00 -60.00   92
 34  ω     40.00  66.00   0.50    8.49    --  110.00 -99.00   0.00   52
 35  ω     45.00  81.00   0.50    8.49    --  110.00 -99.00  90.00   72
 36  ω     65.00 109.00   0.50    8.49    --  110.00 -99.00 150.00   88
 37  ω     39.00 122.00   0.50    8.49    --  110.00-125.00 150.00  166
 38  ω     38.00  84.00   0.50    8.49    --  110.00 -57.00 120.00   92
 39  ω     78.00 116.00   0.50    2.12    --   49.37  77.00 -60.00   76
 40  ω     86.00 126.00   0.50    8.49    --  110.00  77.00  90.00   80
 41  ω     38.00  69.00   0.50    8.49    --  110.00 -57.00-150.00   62
 42  ω     34.00 101.00   0.50    2.12    --   49.37-131.00-120.00  134
 43  ω    -26.00  55.00   0.50    2.12    --   49.37 -19.00 120.00  162
 44  ω    -94.00  -3.00   0.50    8.49    --  -70.00  77.00 120.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314588000
_diffrn_orient_matrix_UB_12      0.0776813000
_diffrn_orient_matrix_UB_13      0.0027934000
_diffrn_orient_matrix_UB_21      0.0051927000
_diffrn_orient_matrix_UB_22      0.0054386000
_diffrn_orient_matrix_UB_23      -0.0350347000
_diffrn_orient_matrix_UB_31      -0.0935124000
_diffrn_orient_matrix_UB_32      0.0263981000
_diffrn_orient_matrix_UB_33      -0.0010036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            212369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.690
_diffrn_reflns_theta_min         3.103
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       plank
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 10877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         27540
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0506
_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)+(0.1027P)²+3.1407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                25574
_reflns_number_total             27540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CCDC-1914853.cif
_cod_data_source_block           d160815_44_31
_cod_depositor_comments
'Adding full bibliography for 4134283--4134298.cif.'
_cod_database_code               4134284
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C132H176Cl2O13
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C5-C4 = C5-C4A = C4-C3 = C4A-C3A = C3-C2 = C3A-C2A = C2-C1 = C2A-C1A
 1.5 with sigma of 0.005
 Cl2C-C3D \\sim Cl2C-C3C
 with sigma of 0.02
 C4C-C3C \\sim C4D-C3D
 with sigma of 0.02
 C3C-C2C \\sim C3D-C2D
 with sigma of 0.02
 C2C-C1C \\sim C2D-C1C
 with sigma of 0.02
 Cl1C-C2C \\sim Cl1C-C2D
 with sigma of 0.02
 C6-C5 \\sim C5-C4 \\sim C5-C4A \\sim C4-C3 \\sim C4A-C3A \\sim C3-C2 \\sim
C3A-C2A \\sim C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A \\sim C2-C4 \\sim C2A-C4A \\sim C3-C5 \\sim C3A-C5 \\sim
C4-C6 \\sim C4A-C6
 with sigma of 0.02
 C11-C10 \\sim C9-C10 \\sim C9-C8 \\sim C9-C8A \\sim C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C7-C9 \\sim C7A-C9 \\sim C8-C10 \\sim C8A-C10
 with sigma of 0.02
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C4A, C3A, C2A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8, C9, C10, C11, C111, C8A, C7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(C2)
5. Rigid body (RIGU) restrains
 Cl1C, Cl2C, O1C, C1C, C2C, C3C, C4C, C2D, C3D, C4D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C4A, C3A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10, C11, C111, C8A, C7, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H1CD)=Sof(H1CE)=Sof(C2D)=Sof(H2D)=Sof(C3D)=Sof(H3D)=Sof(C4D)=Sof(H4DA)=
 Sof(H4DB)=Sof(H4DC)=1-FVAR(1)
 Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C4C)=Sof(H4CA)=
 Sof(H4CB)=Sof(H4CC)=FVAR(1)
 Sof(H5BC)=Sof(H5BD)=Sof(H9BC)=Sof(H9BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H5AA)=Sof(H5AB)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H9AA)=Sof(H9AB)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C38(H38), C49(H49), C57(H57), C62(H62), C2C(H2C), C3C(H3C), C2D(H2D), C3D(H3D)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6A,
 H6B), C8(H8A,H8B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C66(H66A,H66B), C69(H69A,H69B), C72(H72A,
 H72B), C82(H82A,H82B), C1C(H1CD,H1CE), C1C(H1CB,H1CC), C4A(H4AA,H4AB),
 C3A(H3AA,H3AB), C2A(H2AA,H2AB), C8A(H8AA,H8AB)
7.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C40(H40), C41(H41), C48(H48)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C),
 C93(H93A,H93B,H93C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C99(H99A,H99B,
 H99C), C101(H10C,H10D,H10E), C102(H10F,H10G,H10H), C103(H10I,H10J,H10K),
 C104(H10L,H10M,H10N), C105(H10O,H10P,H10Q), C106(H10R,H10S,H10T), C107(H10U,
 H10V,H10W), C108(H10X,H10Y,H), C109(H10Z,HA,HB), C110(H11C,H11D,H11E),
 C111(H11F,H11G,H11H), C112(H11I,H11J,H11K), C113(H11L,H11M,H11N), C114(H11O,
 H11P,H11Q), C115(H11R,H11S,H11T), C116(H11U,H11V,H11W), C117(H11X,H11Y,HC),
 C118(H11Z,HD,HE), C119(H11,HF,HG), C120(H12C,H12D,H12E), C121(H12F,H12G,H12H),
 C122(H12I,H12J,H12K), C123(H12L,H12M,H12N), C124(H12O,H12P,H12Q), C125(H12R,
 H12S,H12T), C126(H12U,H12V,H12W), C127(H12X,H12Y,HH), C128(H12Z,HI,HJ),
 C4C(H4CA,H4CB,H4CC), C4D(H4DA,H4DB,H4DC), C1A(H1AA,H1AB,H1AC), C7A(H7AA,H7AB,
 H7AC)
7.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O1C(H1CA)
;
_olex2_date_sample_data_collection 2017-10-25
_olex2_date_sample_submission    2017-10-25
_olex2_submission_original_sample_id d160815_44_31
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83762(15) 0.55373(12) 0.46140(5) 0.0420(5) Uani 1 1 d . . . . .
H1 H 0.827350 0.539436 0.444093 0.063 Uiso 1 1 calc GR . . . .
O2 O 0.67137(15) 0.53572(14) 0.48130(7) 0.0558(6) Uani 1 1 d . . . . .
H2 H 0.719447 0.549598 0.476585 0.084 Uiso 1 1 calc GR . . . .
O3 O 0.67886(18) 0.38706(14) 0.47888(7) 0.0553(7) Uani 1 1 d . . . . .
H3 H 0.670543 0.428864 0.483554 0.083 Uiso 1 1 calc GR . . . .
O4 O 0.79218(16) 0.35409(14) 0.43262(6) 0.0465(5) Uani 1 1 d . . . . .
H4 H 0.762239 0.360693 0.447741 0.070 Uiso 1 1 calc GR . . . .
O5 O 0.71641(13) 0.24952(10) 0.29007(5) 0.0324(4) Uani 1 1 d . . . . .
O6 O 0.81424(13) 0.33703(10) 0.27376(5) 0.0325(4) Uani 1 1 d . . . . .
O7 O 0.80998(12) 0.59129(10) 0.27425(5) 0.0281(4) Uani 1 1 d . . . . .
O8 O 0.70893(12) 0.67593(9) 0.29087(4) 0.0272(4) Uani 1 1 d . . . . .
O9 O 0.42956(12) 0.67229(9) 0.33433(4) 0.0265(4) Uani 1 1 d . . . . .
O10 O 0.32840(12) 0.58546(9) 0.34867(4) 0.0257(4) Uani 1 1 d . . . . .
O11 O 0.33288(12) 0.33121(9) 0.34811(4) 0.0272(4) Uani 1 1 d . . . . .
O12 O 0.43617(13) 0.24702(9) 0.33316(4) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.8369(10) 0.2650(13) 0.0926(3) 0.090(7) Uani 0.552(8) 1 d D U P A 1
H1A H 0.807132 0.269893 0.073524 0.135 Uiso 0.552(8) 1 calc GR . P A 1
H1B H 0.866661 0.220132 0.092980 0.135 Uiso 0.552(8) 1 calc GR . P A 1
H1C H 0.877328 0.303207 0.094814 0.135 Uiso 0.552(8) 1 calc GR . P A 1
C2 C 0.7730(9) 0.2675(10) 0.1185(2) 0.083(3) Uani 0.552(8) 1 d D U P A 1
H2A H 0.727900 0.300853 0.113176 0.099 Uiso 0.552(8) 1 calc R . P A 1
H2B H 0.746993 0.220733 0.120569 0.099 Uiso 0.552(8) 1 calc R . P A 1
C3 C 0.8092(6) 0.2887(5) 0.14865(17) 0.077(3) Uani 0.552(8) 1 d D U P A 1
H3A H 0.826841 0.338218 0.147415 0.092 Uiso 0.552(8) 1 calc R . P A 1
H3B H 0.860334 0.260432 0.152318 0.092 Uiso 0.552(8) 1 calc R . P A 1
C4 C 0.7508(4) 0.2805(3) 0.17566(14) 0.0532(18) Uani 0.552(8) 1 d D U P A 1
H4A H 0.720616 0.235471 0.173764 0.064 Uiso 0.552(8) 1 calc R . P A 1
H4B H 0.785705 0.277959 0.193943 0.064 Uiso 0.552(8) 1 calc R . P A 1
C5 C 0.6885(3) 0.3361(2) 0.17969(8) 0.0709(14) Uani 1 1 d D U . . .
H5AA H 0.657759 0.342013 0.160602 0.085 Uiso 0.552(8) 1 calc R . P A 1
H5AB H 0.718913 0.380327 0.183614 0.085 Uiso 0.552(8) 1 calc R . P A 1
H5BC H 0.711410 0.383685 0.182814 0.085 Uiso 0.448(8) 1 calc R . P A 2
H5BD H 0.734826 0.303433 0.184431 0.085 Uiso 0.448(8) 1 calc R . P A 2
C6 C 0.6242(2) 0.32586(16) 0.20446(6) 0.0400(7) Uani 1 1 d D . . . .
H6A H 0.595282 0.280607 0.201321 0.048 Uiso 1 1 calc R . . . .
H6B H 0.581358 0.363279 0.203009 0.048 Uiso 1 1 calc R . . . .
C7 C 0.8311(16) 0.5111(19) 0.0964(6) 0.160(13) Uani 0.552(8) 1 d D U P A 1
H7A H 0.813571 0.480453 0.079956 0.239 Uiso 0.552(8) 1 calc GR . P A 1
H7B H 0.886142 0.496129 0.103797 0.239 Uiso 0.552(8) 1 calc GR . P A 1
H7C H 0.834781 0.559359 0.089139 0.239 Uiso 0.552(8) 1 calc GR . P A 1
C8 C 0.7641(7) 0.5068(6) 0.1227(2) 0.060(3) Uani 0.552(8) 1 d D U P A 1
H8A H 0.726184 0.466431 0.119521 0.072 Uiso 0.552(8) 1 calc R . P A 1
H8B H 0.793154 0.500373 0.142102 0.072 Uiso 0.552(8) 1 calc R . P A 1
C9 C 0.7120(3) 0.5761(2) 0.12321(8) 0.0507(8) Uani 1 1 d D U . . .
H9AA H 0.750880 0.616226 0.125390 0.061 Uiso 0.552(8) 1 calc R . P A 1
H9AB H 0.682232 0.581369 0.103904 0.061 Uiso 0.552(8) 1 calc R . P A 1
H9BC H 0.683477 0.558829 0.104983 0.061 Uiso 0.448(8) 1 calc R . P A 2
H9BD H 0.730450 0.624656 0.119170 0.061 Uiso 0.448(8) 1 calc R . P A 2
C10 C 0.6470(2) 0.57786(19) 0.14900(7) 0.0434(7) Uani 1 1 d D U . . .
H10A H 0.616354 0.532826 0.149281 0.052 Uiso 1 1 calc R . . . .
H10B H 0.605587 0.615228 0.144831 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6854(2) 0.59060(17) 0.18037(7) 0.0359(6) Uani 1 1 d D U . . .
H11A H 0.719968 0.633633 0.179761 0.043 Uiso 1 1 calc R . . . .
H11B H 0.723066 0.551095 0.185411 0.043 Uiso 1 1 calc R . . . .
C12 C 0.61818(18) 0.59817(14) 0.20529(6) 0.0294(5) Uani 1 1 d . . . . .
H12A H 0.578047 0.558759 0.203872 0.035 Uiso 1 1 calc R . . . .
H12B H 0.586408 0.642048 0.202098 0.035 Uiso 1 1 calc R . . . .
C13 C -0.0446(3) 0.2618(3) 0.21996(12) 0.0698(13) Uani 1 1 d . . . . .
H13A H -0.059375 0.275874 0.199550 0.105 Uiso 1 1 calc GR . . . .
H13B H -0.070544 0.294117 0.234245 0.105 Uiso 1 1 calc GR . . . .
H13C H -0.065212 0.214307 0.223687 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.0514(2) 0.2635(2) 0.22371(9) 0.0508(8) Uani 1 1 d . . . . .
H14A H 0.077054 0.230676 0.209235 0.061 Uiso 1 1 calc R . . . .
H14B H 0.065885 0.247183 0.244073 0.061 Uiso 1 1 calc R . . . .
C15 C 0.0899(2) 0.33783(19) 0.21883(8) 0.0436(7) Uani 1 1 d . . . . .
H15A H 0.070112 0.356090 0.199338 0.052 Uiso 1 1 calc R . . . .
H15B H 0.068283 0.369406 0.234604 0.052 Uiso 1 1 calc R . . . .
C16 C 0.1872(2) 0.34011(16) 0.21931(7) 0.0369(6) Uani 1 1 d . . . . .
H16A H 0.206030 0.386028 0.211602 0.044 Uiso 1 1 calc R . . . .
H16B H 0.209045 0.303634 0.205663 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2258(2) 0.32854(16) 0.25115(7) 0.0353(6) Uani 1 1 d . . . . .
H17A H 0.208109 0.367374 0.264374 0.042 Uiso 1 1 calc R . . . .
H17B H 0.203161 0.284571 0.259630 0.042 Uiso 1 1 calc R . . . .
C18 C 0.32353(19) 0.32461(14) 0.25079(6) 0.0310(5) Uani 1 1 d . . . . .
H18A H 0.346039 0.365451 0.239798 0.037 Uiso 1 1 calc R . . . .
H18B H 0.341188 0.281859 0.240001 0.037 Uiso 1 1 calc R . . . .
C19 C -0.0588(3) 0.5183(3) 0.20104(11) 0.0720(13) Uani 1 1 d . . . . .
H19A H -0.083426 0.503736 0.181948 0.108 Uiso 1 1 calc GR . . . .
H19B H -0.088280 0.559690 0.208492 0.108 Uiso 1 1 calc GR . . . .
H19C H -0.064086 0.480203 0.215588 0.108 Uiso 1 1 calc GR . . . .
C20 C 0.0359(2) 0.5359(2) 0.19641(8) 0.0487(8) Uani 1 1 d . . . . .
H20A H 0.064389 0.495109 0.187324 0.058 Uiso 1 1 calc R . . . .
H20B H 0.040723 0.575530 0.182248 0.058 Uiso 1 1 calc R . . . .
C21 C 0.0813(2) 0.55537(19) 0.22594(8) 0.0420(7) Uani 1 1 d . . . . .
H21A H 0.074911 0.516161 0.240219 0.050 Uiso 1 1 calc R . . . .
H21B H 0.053190 0.596716 0.234749 0.050 Uiso 1 1 calc R . . . .
C22 C 0.17723(19) 0.57192(17) 0.22227(7) 0.0351(6) Uani 1 1 d . . . . .
H22A H 0.204885 0.532822 0.211609 0.042 Uiso 1 1 calc R . . . .
H22B H 0.184016 0.614653 0.210012 0.042 Uiso 1 1 calc R . . . .
C23 C 0.22039(18) 0.58280(16) 0.25288(7) 0.0320(6) Uani 1 1 d . . . . .
H23A H 0.209214 0.541276 0.265485 0.038 Uiso 1 1 calc R . . . .
H23B H 0.194135 0.623571 0.262824 0.038 Uiso 1 1 calc R . . . .
C24 C 0.31746(17) 0.59490(14) 0.25165(6) 0.0276(5) Uani 1 1 d . . . . .
H24A H 0.329253 0.640008 0.241630 0.033 Uiso 1 1 calc R . . . .
H24B H 0.343954 0.557260 0.239725 0.033 Uiso 1 1 calc R . . . .
C25 C 0.62494(16) 0.65298(12) 0.28874(6) 0.0237(5) Uani 1 1 d . . . . .
C26 C 0.35521(15) 0.45956(14) 0.28544(5) 0.0233(4) Uani 1 1 d . . . . .
H26 H 0.363817 0.459853 0.264437 0.028 Uiso 1 1 calc R . . . .
C27 C 0.33945(16) 0.39422(13) 0.33181(6) 0.0240(5) Uani 1 1 d . . . . .
C28 C 0.48327(17) 0.65117(12) 0.31069(6) 0.0242(5) Uani 1 1 d . . . . .
C29 C 0.34800(15) 0.52452(13) 0.30043(6) 0.0235(5) Uani 1 1 d . . . . .
C30 C 0.30850(15) 0.45959(14) 0.44058(6) 0.0257(5) Uani 1 1 d . . . . .
C31 C 0.35019(16) 0.39386(13) 0.30029(6) 0.0243(5) Uani 1 1 d . . . . .
C32 C 0.45096(16) 0.61709(12) 0.28482(6) 0.0231(5) Uani 1 1 d . . . . .
C33 C 0.70041(16) 0.52869(13) 0.24606(6) 0.0244(5) Uani 1 1 d . . . . .
C34 C 0.56984(17) 0.67007(13) 0.31292(6) 0.0250(5) Uani 1 1 d . . . . .
C35 C 0.59501(17) 0.61880(12) 0.26246(6) 0.0239(5) Uani 1 1 d . . . . .
C36 C 0.31419(15) 0.45878(14) 0.40796(6) 0.0255(5) Uani 1 1 d . . . . .
C37 C 0.33694(15) 0.52292(13) 0.33216(6) 0.0229(5) Uani 1 1 d . . . . .
C38 C 0.35645(16) 0.59565(13) 0.28383(6) 0.0241(5) Uani 1 1 d . . . . .
H38 H 0.324627 0.631104 0.295749 0.029 Uiso 1 1 calc R . . . .
C39 C 0.36752(18) 0.57141(15) 0.46995(6) 0.0290(5) Uani 1 1 d . . . . .
C40 C 0.66682(17) 0.46284(14) 0.23694(5) 0.0253(5) Uani 1 1 d . . . . .
H40 H 0.618415 0.462460 0.224535 0.030 Uiso 1 1 calc R . . . .
C41 C 0.51286(19) 0.32117(13) 0.26058(6) 0.0277(5) Uani 1 1 d . . . . .
H41 H 0.491594 0.344056 0.243332 0.033 Uiso 1 1 calc R . . . .
C42 C 0.45623(18) 0.30414(13) 0.28408(6) 0.0272(5) Uani 1 1 d . . . . .
C43 C 0.72968(19) 0.77218(14) 0.39775(6) 0.0295(5) Uani 1 1 d . . . . .
C44 C 0.26610(18) 0.39542(15) 0.45637(6) 0.0305(5) Uani 1 1 d . . . . .
C45 C 0.32204(15) 0.45766(14) 0.38054(6) 0.0243(4) Uani 1 1 d . . . . .
C46 C 0.77414(18) 0.39967(13) 0.26457(6) 0.0273(5) Uani 1 1 d . . . . .
C47 C 0.77199(17) 0.52828(13) 0.26491(6) 0.0258(5) Uani 1 1 d . . . . .
C48 C 0.50790(16) 0.60182(13) 0.26129(6) 0.0238(5) Uani 1 1 d . . . . .
H48 H 0.486942 0.579189 0.243938 0.029 Uiso 1 1 calc R . . . .
C49 C 0.65780(17) 0.59914(13) 0.23727(6) 0.0260(5) Uani 1 1 d . . . . .
H49 H 0.702762 0.635690 0.237200 0.031 Uiso 1 1 calc R . . . .
C50 C 0.33234(14) 0.45818(14) 0.34823(5) 0.0233(4) Uani 1 1 d . . . . .
C51 C 0.60069(19) 0.30517(13) 0.26190(6) 0.0287(5) Uani 1 1 d . . . . .
C52 C 0.33957(17) 0.51477(15) 0.45547(6) 0.0274(5) Uani 1 1 d . . . . .
C53 C 0.58643(19) 0.16564(14) 0.43802(6) 0.0305(5) Uani 1 1 d . . . . .
C54 C 0.60040(17) 0.70679(13) 0.33933(6) 0.0268(5) Uani 1 1 d . . . . .
C55 C 0.64958(18) 0.77666(14) 0.38853(6) 0.0289(5) Uani 1 1 d . . . . .
C56 C 0.48920(19) 0.27000(13) 0.30967(6) 0.0278(5) Uani 1 1 d . . . . .
C57 C 0.6627(2) 0.32676(14) 0.23671(6) 0.0311(6) Uani 1 1 d . . . . .
H57 H 0.709104 0.291486 0.236822 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6356(2) 0.18693(14) 0.36063(7) 0.0337(6) Uani 1 1 d . . . . .
C59 C 0.70269(18) 0.39772(13) 0.24561(6) 0.0274(5) Uani 1 1 d . . . . .
C60 C 0.93492(17) 0.46084(16) 0.31441(6) 0.0319(5) Uani 1 1 d . . . . .
C61 C 0.6088(2) 0.21665(14) 0.33825(7) 0.0323(6) Uani 1 1 d . . . . .
C62 C 0.36160(18) 0.32351(13) 0.28305(6) 0.0276(5) Uani 1 1 d . . . . .
H62 H 0.330708 0.286775 0.294571 0.033 Uiso 1 1 calc R . . . .
C63 C 0.81208(18) 0.76859(14) 0.40400(6) 0.0292(5) Uani 1 1 d . . . . .
C64 C 0.57672(19) 0.25279(13) 0.31210(6) 0.0288(5) Uani 1 1 d . . . . .
C65 C 0.6144(2) 0.34305(15) 0.49266(7) 0.0347(6) Uani 1 1 d . . . . .
C66 C 0.40616(18) 0.62002(14) 0.35615(6) 0.0278(5) Uani 1 1 d . . . . .
H66A H 0.451482 0.584719 0.357572 0.033 Uiso 1 1 calc R . . . .
H66B H 0.400391 0.642540 0.375975 0.033 Uiso 1 1 calc R . . . .
C67 C 0.6696(2) 0.15004(14) 0.38663(6) 0.0316(6) Uani 1 1 d . . . . .
C68 C 0.99883(17) 0.45594(17) 0.33791(6) 0.0328(6) Uani 1 1 d . . . . .
C69 C 0.77119(18) 0.62471(14) 0.29971(6) 0.0288(5) Uani 1 1 d . . . . .
H69A H 0.815119 0.647959 0.311829 0.035 Uiso 1 1 calc R . . . .
H69B H 0.744098 0.588701 0.312356 0.035 Uiso 1 1 calc R . . . .
C70 C 0.63126(19) 0.27102(13) 0.28787(6) 0.0289(5) Uani 1 1 d . . . . .
C71 C 0.60067(19) 0.22505(15) 0.45843(7) 0.0324(6) Uani 1 1 d . . . . .
C72 C 0.7770(2) 0.30157(15) 0.29889(7) 0.0337(6) Uani 1 1 d . . . . .
H72A H 0.749114 0.336416 0.311911 0.040 Uiso 1 1 calc R . . . .
H72B H 0.821951 0.278824 0.310709 0.040 Uiso 1 1 calc R . . . .
C73 C 0.63174(19) 0.15885(14) 0.41291(7) 0.0327(6) Uani 1 1 d . . . . .
C74 C 0.62456(18) 0.73747(14) 0.36180(6) 0.0289(5) Uani 1 1 d . . . . .
C75 C 1.01925(18) 0.33212(17) 0.36506(7) 0.0345(6) Uani 1 1 d . . . . .
C76 C 0.84367(18) 0.71361(14) 0.42434(6) 0.0303(5) Uani 1 1 d . . . . .
C77 C 0.58104(18) 0.82288(14) 0.40384(6) 0.0306(5) Uani 1 1 d . . . . .
C78 C 0.87981(17) 0.46415(15) 0.29541(6) 0.0297(5) Uani 1 1 d . . . . .
C79 C 0.80957(16) 0.46408(14) 0.27459(6) 0.0267(5) Uani 1 1 d . . . . .
C80 C 0.30915(19) 0.63499(16) 0.47768(7) 0.0335(6) Uani 1 1 d . . . . .
C81 C 0.45668(19) 0.57643(16) 0.47823(6) 0.0326(6) Uani 1 1 d . . . . .
C82 C 0.41139(19) 0.29771(14) 0.35544(6) 0.0289(5) Uani 1 1 d . . . . .
H82A H 0.405964 0.274094 0.375044 0.035 Uiso 1 1 calc R . . . .
H82B H 0.455811 0.333706 0.357253 0.035 Uiso 1 1 calc R . . . .
C83 C 1.01026(18) 0.39405(18) 0.35124(7) 0.0358(6) Uani 1 1 d . . . . .
C84 C 0.96720(19) 0.31988(16) 0.39171(7) 0.0354(6) Uani 1 1 d . . . . .
C85 C 0.9019(2) 0.60876(16) 0.46010(7) 0.0372(6) Uani 1 1 d . . . . .
C86 C 0.60836(19) 0.27718(16) 0.47433(7) 0.0346(6) Uani 1 1 d . . . . .
C87 C 1.05052(18) 0.52316(16) 0.34596(7) 0.0349(6) Uani 1 1 d . . . . .
C88 C 0.8709(2) 0.66805(16) 0.44057(7) 0.0351(6) Uani 1 1 d . . . . .
C89 C 0.5312(2) 0.58278(17) 0.48457(7) 0.0356(6) Uani 1 1 d . . . . .
C90 C 0.51402(19) 0.11301(15) 0.44584(7) 0.0324(6) Uani 1 1 d . . . . .
C91 C 0.7470(2) 0.10080(15) 0.38090(7) 0.0355(6) Uani 1 1 d . . . . .
C92 C 0.8781(2) 0.81830(15) 0.38872(7) 0.0328(6) Uani 1 1 d . . . . .
C93 C 0.8330(2) 0.87355(17) 0.36899(8) 0.0424(7) Uani 1 1 d . . . . .
H93A H 0.799958 0.849799 0.353528 0.064 Uiso 1 1 calc GR . . . .
H93B H 0.874898 0.903800 0.359495 0.064 Uiso 1 1 calc GR . . . .
H93C H 0.795595 0.901910 0.381478 0.064 Uiso 1 1 calc GR . . . .
C94 C 0.8677(2) 0.31573(17) 0.44115(7) 0.0367(6) Uani 1 1 d . . . . .
C95 C 0.9221(2) 0.31412(16) 0.41369(7) 0.0368(6) Uani 1 1 d . . . . .
C96 C 0.4297(2) 0.15466(18) 0.44970(7) 0.0381(6) Uani 1 1 d . . . . .
H96A H 0.437296 0.191270 0.464789 0.057 Uiso 1 1 calc GR . . . .
H96B H 0.385187 0.122650 0.456128 0.057 Uiso 1 1 calc GR . . . .
H96C H 0.414090 0.176073 0.430585 0.057 Uiso 1 1 calc GR . . . .
C97 C 0.5497(2) 0.87852(16) 0.38042(8) 0.0401(7) Uani 1 1 d . . . . .
H97A H 0.596645 0.908873 0.374690 0.060 Uiso 1 1 calc GR . . . .
H97B H 0.504937 0.906832 0.389332 0.060 Uiso 1 1 calc GR . . . .
H97C H 0.528112 0.854503 0.362661 0.060 Uiso 1 1 calc GR . . . .
C98 C 0.6220(2) 0.59470(18) 0.49274(8) 0.0414(7) Uani 1 1 d . . . . .
C99 C 0.17146(19) 0.39414(17) 0.44742(7) 0.0359(6) Uani 1 1 d . . . . .
H99A H 0.143988 0.436753 0.454654 0.054 Uiso 1 1 calc GR . . . .
H99B H 0.144339 0.353193 0.456379 0.054 Uiso 1 1 calc GR . . . .
H99C H 0.166558 0.391662 0.425604 0.054 Uiso 1 1 calc GR . . . .
C100 C 1.08276(19) 0.27495(17) 0.35470(8) 0.0382(6) Uani 1 1 d . . . . .
C101 C 0.3109(2) 0.32702(16) 0.44570(8) 0.0389(7) Uani 1 1 d . . . . .
H10C H 0.304109 0.322031 0.424025 0.058 Uiso 1 1 calc GR . . . .
H10D H 0.285711 0.286629 0.455778 0.058 Uiso 1 1 calc GR . . . .
H10E H 0.370778 0.329562 0.450616 0.058 Uiso 1 1 calc GR . . . .
C102 C 0.2736(2) 0.40237(18) 0.49119(7) 0.0399(7) Uani 1 1 d . . . . .
H10F H 0.333053 0.402624 0.496906 0.060 Uiso 1 1 calc GR . . . .
H10G H 0.245325 0.362758 0.500760 0.060 Uiso 1 1 calc GR . . . .
H10H H 0.247169 0.446088 0.497666 0.060 Uiso 1 1 calc GR . . . .
C103 C 0.7206(2) 0.04630(16) 0.35636(8) 0.0410(7) Uani 1 1 d . . . . .
H10I H 0.672463 0.019107 0.363508 0.062 Uiso 1 1 calc GR . . . .
H10J H 0.767797 0.014791 0.352290 0.062 Uiso 1 1 calc GR . . . .
H10K H 0.705150 0.071012 0.337970 0.062 Uiso 1 1 calc GR . . . .
C104 C 0.9890(2) 0.58474(19) 0.35216(9) 0.0468(8) Uani 1 1 d . . . . .
H10L H 0.954668 0.593355 0.334354 0.070 Uiso 1 1 calc GR . . . .
H10M H 1.021224 0.626901 0.357013 0.070 Uiso 1 1 calc GR . . . .
H10N H 0.952434 0.572731 0.369023 0.070 Uiso 1 1 calc GR . . . .
C105 C 0.7723(2) 0.06219(17) 0.41033(8) 0.0423(7) Uani 1 1 d . . . . .
H10O H 0.785075 0.096672 0.425890 0.063 Uiso 1 1 calc GR . . . .
H10P H 0.822072 0.033245 0.406628 0.063 Uiso 1 1 calc GR . . . .
H10Q H 0.725797 0.032423 0.416938 0.063 Uiso 1 1 calc GR . . . .
C106 C 0.6178(2) 0.86053(17) 0.43192(7) 0.0409(7) Uani 1 1 d . . . . .
H10R H 0.638557 0.825583 0.446131 0.061 Uiso 1 1 calc GR . . . .
H10S H 0.573728 0.888574 0.441423 0.061 Uiso 1 1 calc GR . . . .
H10T H 0.664157 0.891076 0.425817 0.061 Uiso 1 1 calc GR . . . .
C107 C 0.5382(2) 0.07426(18) 0.47544(8) 0.0411(7) Uani 1 1 d . . . . .
H10U H 0.590642 0.048352 0.472447 0.062 Uiso 1 1 calc GR . . . .
H10V H 0.493283 0.041635 0.480909 0.062 Uiso 1 1 calc GR . . . .
H10W H 0.545802 0.108538 0.491500 0.062 Uiso 1 1 calc GR . . . .
C108 C 0.9304(2) 0.85598(18) 0.41347(8) 0.0420(7) Uani 1 1 d . . . . .
H10X H 0.892993 0.885021 0.425678 0.063 Uiso 1 1 calc GR . . . .
H10Y H 0.973153 0.885550 0.404079 0.063 Uiso 1 1 calc GR . . . .
H H 0.957731 0.821023 0.426181 0.063 Uiso 1 1 calc GR . . . .
C109 C 1.1068(2) 0.5088(2) 0.37367(8) 0.0436(7) Uani 1 1 d . . . . .
H10Z H 1.071437 0.496022 0.390735 0.065 Uiso 1 1 calc GR . . . .
HA H 1.138985 0.551038 0.378538 0.065 Uiso 1 1 calc GR . . . .
HB H 1.145651 0.470464 0.369210 0.065 Uiso 1 1 calc GR . . . .
C110 C 0.2165(2) 0.61892(18) 0.46878(8) 0.0418(7) Uani 1 1 d . . . . .
H11C H 0.213440 0.609552 0.447261 0.063 Uiso 1 1 calc GR . . . .
H11D H 0.180990 0.659223 0.473636 0.063 Uiso 1 1 calc GR . . . .
H11E H 0.196665 0.577870 0.479836 0.063 Uiso 1 1 calc GR . . . .
C111 C 1.1076(2) 0.5413(2) 0.31829(8) 0.0441(7) Uani 1 1 d . U . . .
H11F H 1.145376 0.502060 0.314150 0.066 Uiso 1 1 calc GR . . . .
H11G H 1.140809 0.583202 0.322704 0.066 Uiso 1 1 calc GR . . . .
H11H H 1.072086 0.550037 0.300773 0.066 Uiso 1 1 calc GR . . . .
C112 C 0.3146(2) 0.6490(2) 0.51195(8) 0.0481(8) Uani 1 1 d . . . . .
H11I H 0.290238 0.609482 0.522842 0.072 Uiso 1 1 calc GR . . . .
H11J H 0.283501 0.691752 0.516810 0.072 Uiso 1 1 calc GR . . . .
H11K H 0.373611 0.654707 0.517761 0.072 Uiso 1 1 calc GR . . . .
C113 C 1.1518(2) 0.26658(19) 0.37950(9) 0.0451(7) Uani 1 1 d . . . . .
H11L H 1.179086 0.311769 0.383000 0.068 Uiso 1 1 calc GR . . . .
H11M H 1.193800 0.232442 0.372915 0.068 Uiso 1 1 calc GR . . . .
H11N H 1.125591 0.250316 0.398068 0.068 Uiso 1 1 calc GR . . . .
C114 C 0.3413(2) 0.70036(17) 0.46031(8) 0.0434(7) Uani 1 1 d . . . . .
H11O H 0.398339 0.711804 0.466898 0.065 Uiso 1 1 calc GR . . . .
H11P H 0.303997 0.740077 0.464282 0.065 Uiso 1 1 calc GR . . . .
H11Q H 0.341604 0.690310 0.438824 0.065 Uiso 1 1 calc GR . . . .
C115 C 0.5059(2) 0.77548(18) 0.41323(8) 0.0436(7) Uani 1 1 d . . . . .
H11R H 0.480579 0.754539 0.395370 0.065 Uiso 1 1 calc GR . . . .
H11S H 0.463725 0.803712 0.423690 0.065 Uiso 1 1 calc GR . . . .
H11T H 0.526023 0.738385 0.426532 0.065 Uiso 1 1 calc GR . . . .
C116 C 0.5033(2) 0.05779(18) 0.42048(8) 0.0434(7) Uani 1 1 d . . . . .
H11U H 0.487224 0.081386 0.401896 0.065 Uiso 1 1 calc GR . . . .
H11V H 0.459508 0.024299 0.426121 0.065 Uiso 1 1 calc GR . . . .
H11W H 0.556525 0.032962 0.417488 0.065 Uiso 1 1 calc GR . . . .
C117 C 1.1250(2) 0.2964(2) 0.32483(8) 0.0464(8) Uani 1 1 d . . . . .
H11X H 1.081729 0.303234 0.309509 0.070 Uiso 1 1 calc GR . . . .
H11Y H 1.163732 0.259557 0.318435 0.070 Uiso 1 1 calc GR . . . .
HC H 1.156132 0.340125 0.327681 0.070 Uiso 1 1 calc GR . . . .
C118 C 0.8221(2) 0.14526(18) 0.36891(9) 0.0454(7) Uani 1 1 d . . . . .
H11Z H 0.805103 0.169362 0.350542 0.068 Uiso 1 1 calc GR . . . .
HD H 0.869824 0.114506 0.364661 0.068 Uiso 1 1 calc GR . . . .
HE H 0.838351 0.179817 0.384014 0.068 Uiso 1 1 calc GR . . . .
C119 C 0.9364(2) 0.77248(19) 0.36864(8) 0.0449(7) Uani 1 1 d . . . . .
H11 H 0.964371 0.737120 0.380996 0.067 Uiso 1 1 calc GR . . . .
HF H 0.978818 0.802233 0.359126 0.067 Uiso 1 1 calc GR . . . .
HG H 0.902737 0.749316 0.353210 0.067 Uiso 1 1 calc GR . . . .
C120 C 0.9846(2) 0.57742(19) 0.44682(9) 0.0448(7) Uani 1 1 d . . . . .
H12C H 1.006976 0.542050 0.460524 0.067 Uiso 1 1 calc GR . . . .
H12D H 1.026081 0.614770 0.444194 0.067 Uiso 1 1 calc GR . . . .
H12E H 0.972548 0.555801 0.427423 0.067 Uiso 1 1 calc GR . . . .
C121 C 0.9152(3) 0.6338(2) 0.49272(8) 0.0496(8) Uani 1 1 d . . . . .
H12F H 0.862240 0.652272 0.500631 0.074 Uiso 1 1 calc GR . . . .
H12G H 0.958016 0.670645 0.493093 0.074 Uiso 1 1 calc GR . . . .
H12H H 0.933798 0.594425 0.505062 0.074 Uiso 1 1 calc GR . . . .
C122 C 0.5284(2) 0.38180(19) 0.49132(10) 0.0493(8) Uani 1 1 d . . . . .
H12I H 0.531869 0.425121 0.502956 0.074 Uiso 1 1 calc GR . . . .
H12J H 0.484466 0.351743 0.499680 0.074 Uiso 1 1 calc GR . . . .
H12K H 0.514910 0.392943 0.470483 0.074 Uiso 1 1 calc GR . . . .
C123 C 0.8415(3) 0.2414(2) 0.45133(9) 0.0510(8) Uani 1 1 d . . . . .
H12L H 0.806117 0.244749 0.469196 0.076 Uiso 1 1 calc GR . . . .
H12M H 0.891900 0.213978 0.455963 0.076 Uiso 1 1 calc GR . . . .
H12N H 0.810060 0.218407 0.435263 0.076 Uiso 1 1 calc GR . . . .
C124 C 0.6394(4) 0.3255(2) 0.52531(9) 0.0621(11) Uani 1 1 d . . . . .
H12O H 0.698237 0.310507 0.525873 0.093 Uiso 1 1 calc GR . . . .
H12P H 0.603452 0.287876 0.532858 0.093 Uiso 1 1 calc GR . . . .
H12Q H 0.632330 0.367159 0.537834 0.093 Uiso 1 1 calc GR . . . .
C125 C 1.0352(3) 0.2040(2) 0.35069(12) 0.0609(10) Uani 1 1 d . . . . .
H12R H 1.008378 0.190949 0.369613 0.091 Uiso 1 1 calc GR . . . .
H12S H 1.075137 0.167600 0.344790 0.091 Uiso 1 1 calc GR . . . .
H12T H 0.992155 0.209135 0.335167 0.091 Uiso 1 1 calc GR . . . .
C126 C 0.9148(3) 0.3549(3) 0.46628(9) 0.0555(9) Uani 1 1 d . . . . .
H12U H 0.927454 0.402586 0.459715 0.083 Uiso 1 1 calc GR . . . .
H12V H 0.967286 0.330313 0.470843 0.083 Uiso 1 1 calc GR . . . .
H12W H 0.879516 0.356508 0.484228 0.083 Uiso 1 1 calc GR . . . .
C127 C 0.6307(3) 0.5931(4) 0.52689(11) 0.0804(16) Uani 1 1 d . . . . .
H12X H 0.606113 0.549822 0.534654 0.121 Uiso 1 1 calc GR . . . .
H12Y H 0.601248 0.633358 0.535508 0.121 Uiso 1 1 calc GR . . . .
HH H 0.690299 0.595236 0.532328 0.121 Uiso 1 1 calc GR . . . .
C128 C 0.6534(3) 0.6634(2) 0.47900(14) 0.0700(13) Uani 1 1 d . . . . .
H12Z H 0.713540 0.668776 0.483030 0.105 Uiso 1 1 calc GR . . . .
HI H 0.622637 0.702711 0.487837 0.105 Uiso 1 1 calc GR . . . .
HJ H 0.643918 0.662662 0.457348 0.105 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.64168(8) 0.47714(9) 0.34058(2) 0.0813(4) Uani 1 1 d D U . . .
Cl2C Cl 0.52489(6) 0.45483(7) 0.40260(2) 0.0598(2) Uani 1 1 d D U . . .
O1C O 0.81549(16) 0.48358(13) 0.40712(6) 0.0477(5) Uani 1 1 d . U . . .
H1CA H 0.814382 0.443009 0.414127 0.072 Uiso 1 1 calc GR . . . .
C1C C 0.7775(2) 0.4837(2) 0.37754(9) 0.0502(8) Uani 1 1 d D U . . .
H1CD H 0.792849 0.439994 0.367012 0.060 Uiso 0.461(8) 1 calc R . P B 2
H1CE H 0.800296 0.523420 0.365871 0.060 Uiso 0.461(8) 1 calc R . P B 2
H1CB H 0.811485 0.454532 0.363812 0.060 Uiso 0.539(8) 1 calc R . P B 1
H1CC H 0.776490 0.531994 0.369564 0.060 Uiso 0.539(8) 1 calc R . P B 1
C2C C 0.6869(4) 0.4547(5) 0.37920(15) 0.0421(16) Uani 0.539(8) 1 d D U P B 1
H2C H 0.686946 0.403009 0.382651 0.051 Uiso 0.539(8) 1 calc R . P B 1
C3C C 0.6320(4) 0.4929(3) 0.40284(14) 0.0391(15) Uani 0.539(8) 1 d D U P B 1
H3C H 0.657116 0.483241 0.422930 0.047 Uiso 0.539(8) 1 calc R . P B 1
C4C C 0.6239(5) 0.5736(4) 0.3996(2) 0.057(2) Uani 0.539(8) 1 d D U P B 1
H4CA H 0.605737 0.585033 0.379248 0.086 Uiso 0.539(8) 1 calc GR . P B 1
H4CB H 0.678447 0.595439 0.403558 0.086 Uiso 0.539(8) 1 calc GR . P B 1
H4CC H 0.582388 0.591028 0.413957 0.086 Uiso 0.539(8) 1 calc GR . P B 1
C2D C 0.6780(5) 0.4900(6) 0.3790(2) 0.049(2) Uani 0.461(8) 1 d D U P B 2
H2D H 0.661298 0.537354 0.386387 0.058 Uiso 0.461(8) 1 calc R . P B 2
C3D C 0.6352(4) 0.4329(4) 0.39774(17) 0.0411(18) Uani 0.461(8) 1 d D U P B 2
H3D H 0.661914 0.433139 0.417986 0.049 Uiso 0.461(8) 1 calc R . P B 2
C4D C 0.6413(6) 0.3586(4) 0.3856(2) 0.055(2) Uani 0.461(8) 1 d D U P B 2
H4DA H 0.604776 0.327689 0.397261 0.083 Uiso 0.461(8) 1 calc GR . P B 2
H4DB H 0.699488 0.342253 0.386992 0.083 Uiso 0.461(8) 1 calc GR . P B 2
H4DC H 0.623431 0.358036 0.364583 0.083 Uiso 0.461(8) 1 calc GR . P B 2
C4A C 0.6757(5) 0.3300(4) 0.14743(12) 0.0451(19) Uani 0.448(8) 1 d D U P A 2
H4AA H 0.645011 0.372459 0.141039 0.054 Uiso 0.448(8) 1 calc R . P A 2
H4AB H 0.637150 0.290058 0.144295 0.054 Uiso 0.448(8) 1 calc R . P A 2
C3A C 0.7489(5) 0.3204(5) 0.1254(2) 0.065(3) Uani 0.448(8) 1 d D U P A 2
H3AA H 0.727659 0.331107 0.105141 0.078 Uiso 0.448(8) 1 calc R . P A 2
H3AB H 0.791955 0.356060 0.130254 0.078 Uiso 0.448(8) 1 calc R . P A 2
C2A C 0.7931(13) 0.2492(8) 0.1241(4) 0.083(3) Uani 0.448(8) 1 d D U P A 2
H2AA H 0.749998 0.212109 0.122167 0.099 Uiso 0.448(8) 1 calc R . P A 2
H2AB H 0.823384 0.241403 0.143116 0.099 Uiso 0.448(8) 1 calc R . P A 2
C1A C 0.8558(12) 0.2422(13) 0.0980(3) 0.064(4) Uani 0.448(8) 1 d D U P A 2
H1AA H 0.825329 0.243714 0.078998 0.095 Uiso 0.448(8) 1 calc GR . P A 2
H1AB H 0.885795 0.197627 0.099704 0.095 Uiso 0.448(8) 1 calc GR . P A 2
H1AC H 0.896216 0.280807 0.098803 0.095 Uiso 0.448(8) 1 calc GR . P A 2
C8A C 0.7870(8) 0.5331(11) 0.1283(3) 0.081(5) Uani 0.448(8) 1 d D U P A 2
H8AA H 0.769093 0.485844 0.134779 0.097 Uiso 0.448(8) 1 calc R . P A 2
H8AB H 0.820202 0.553934 0.144780 0.097 Uiso 0.448(8) 1 calc R . P A 2
C7A C 0.8445(13) 0.526(2) 0.0999(3) 0.116(11) Uani 0.448(8) 1 d D U P A 2
H7AA H 0.809334 0.523064 0.081947 0.174 Uiso 0.448(8) 1 calc GR . P A 2
H7AB H 0.878795 0.483601 0.101552 0.174 Uiso 0.448(8) 1 calc GR . P A 2
H7AC H 0.881375 0.566910 0.098419 0.174 Uiso 0.448(8) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 28 0.0180
0 0 -28 0.0180
-10 0 -1 0.0515
10 0 1 0.0441
1 12 0 0.0980
0 -12 0 0.0914
0 -8 21 0.0629
0 -1 28 0.0217
-10 4 0 0.0765
-4 0 26 0.0313
9 0 13 0.0417
0 7 23 0.0663
0 12 0 0.0957
2 4 -26 0.0525
0 -6 -24 0.0576
-9 0 -15 0.0477
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
C85 O1 H1 109.5 . . ?
C98 O2 H2 109.5 . . ?
C65 O3 H3 109.5 . . ?
C94 O4 H4 109.5 . . ?
C70 O5 C72 117.2(2) . . ?
C46 O6 C72 116.0(2) . . ?
C47 O7 C69 115.3(2) . . ?
C25 O8 C69 117.15(19) . . ?
C28 O9 C66 117.47(19) . . ?
C37 O10 C66 115.26(19) . . ?
C27 O11 C82 115.6(2) . . ?
C56 O12 C82 117.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.2(10) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C2 C3 C4 116.2(7) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 115.7(6) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5AA 108.1 . . ?
C4 C5 H5AB 108.1 . . ?
C4 C5 C6 116.8(4) . . ?
H5AA C5 H5AB 107.3 . . ?
H5BC C5 H5BD 106.0 . . ?
C6 C5 H5AA 108.1 . . ?
C6 C5 H5AB 108.1 . . ?
C6 C5 H5BC 105.3 . . ?
C6 C5 H5BD 105.3 . . ?
C4A C5 H5BC 105.3 . . ?
C4A C5 H5BD 105.3 . . ?
C4A C5 C6 128.0(5) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C57 113.9(3) . . ?
H6A C6 H6B 107.7 . . ?
C57 C6 H6A 108.8 . . ?
C57 C6 H6B 108.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 108.8(12) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9AA 109.1 . . ?
C8 C9 H9AB 109.1 . . ?
H9AA C9 H9AB 107.8 . . ?
H9BC C9 H9BD 107.4 . . ?
C10 C9 C8 112.5(5) . . ?
C10 C9 H9AA 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
C10 C9 H9BC 108.3 . . ?
C10 C9 H9BD 108.3 . . ?
C8A C9 H9BC 108.3 . . ?
C8A C9 H9BD 108.3 . . ?
C8A C9 C10 116.0(7) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.4(3) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 113.1(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C49 112.3(2) . . ?
H12A C12 H12B 107.9 . . ?
C49 C12 H12A 109.1 . . ?
C49 C12 H12B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C13 C14 C15 113.2(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.5(3) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.6(3) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.9(3) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C62 112.2(2) . . ?
H18A C18 H18B 107.9 . . ?
C62 C18 H18A 109.2 . . ?
C62 C18 H18B 109.2 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.9(3) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.4(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.5(3) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C22 C23 C24 115.3(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C38 111.1(2) . . ?
H24A C24 H24B 108.0 . . ?
C38 C24 H24A 109.4 . . ?
C38 C24 H24B 109.4 . . ?
O8 C25 C34 117.3(2) . . ?
O8 C25 C35 121.0(2) . . ?
C35 C25 C34 121.5(2) . . ?
C29 C26 H26 118.3 . . ?
C29 C26 C31 123.3(2) . . ?
C31 C26 H26 118.3 . . ?
O11 C27 C31 121.1(2) . . ?
O11 C27 C50 117.3(2) . . ?
C31 C27 C50 121.5(2) . . ?
O9 C28 C32 121.2(2) . . ?
O9 C28 C34 117.2(2) . . ?
C32 C28 C34 121.4(2) . . ?
C26 C29 C37 117.4(2) . . ?
C26 C29 C38 122.3(2) . . ?
C37 C29 C38 120.2(2) . . ?
C36 C30 C44 117.9(2) . . ?
C52 C30 C36 118.7(2) . . ?
C52 C30 C44 123.4(2) . . ?
C26 C31 C62 121.6(2) . . ?
C27 C31 C26 117.7(2) . . ?
C27 C31 C62 120.5(2) . . ?
C28 C32 C38 119.4(2) . . ?
C48 C32 C28 117.8(2) . . ?
C48 C32 C38 122.7(2) . . ?
C40 C33 C49 121.8(2) . . ?
C47 C33 C40 117.8(2) . . ?
C47 C33 C49 120.3(2) . . ?
C25 C34 C54 121.2(2) . . ?
C28 C34 C25 118.7(2) . . ?
C28 C34 C54 120.0(2) . . ?
C25 C35 C49 119.6(2) . . ?
C48 C35 C25 117.3(2) . . ?
C48 C35 C49 123.0(2) . . ?
C45 C36 C30 177.7(3) . . ?
O10 C37 C29 120.8(2) . . ?
O10 C37 C50 117.7(2) . . ?
C29 C37 C50 121.5(2) . . ?
C24 C38 H38 107.2 . . ?
C29 C38 C24 113.3(2) . . ?
C29 C38 C32 107.5(2) . . ?
C29 C38 H38 107.2 . . ?
C32 C38 C24 114.2(2) . . ?
C32 C38 H38 107.2 . . ?
C52 C39 C80 122.5(3) . . ?
C52 C39 C81 119.7(3) . . ?
C81 C39 C80 117.7(2) . . ?
C33 C40 H40 118.5 . . ?
C59 C40 C33 122.9(2) . . ?
C59 C40 H40 118.5 . . ?
C42 C41 H41 118.7 . . ?
C42 C41 C51 122.6(3) . . ?
C51 C41 H41 118.7 . . ?
C41 C42 C62 122.6(2) . . ?
C56 C42 C41 117.8(3) . . ?
C56 C42 C62 119.5(2) . . ?
C55 C43 C63 174.1(3) . . ?
C99 C44 C30 108.2(2) . . ?
C99 C44 C101 110.4(3) . . ?
C99 C44 C102 109.3(2) . . ?
C101 C44 C30 108.7(2) . . ?
C101 C44 C102 109.8(2) . . ?
C102 C44 C30 110.4(2) . . ?
C36 C45 C50 178.5(3) . . ?
O6 C46 C59 120.8(2) . . ?
O6 C46 C79 117.4(2) . . ?
C59 C46 C79 121.8(2) . . ?
O7 C47 C33 121.0(2) . . ?
O7 C47 C79 117.6(2) . . ?
C33 C47 C79 121.3(2) . . ?
C32 C48 C35 123.2(2) . . ?
C32 C48 H48 118.4 . . ?
C35 C48 H48 118.4 . . ?
C12 C49 H49 107.1 . . ?
C33 C49 C12 113.3(2) . . ?
C33 C49 H49 107.1 . . ?
C35 C49 C12 114.0(2) . . ?
C35 C49 C33 107.9(2) . . ?
C35 C49 H49 107.1 . . ?
C27 C50 C37 118.5(2) . . ?
C27 C50 C45 120.8(2) . . ?
C37 C50 C45 120.6(2) . . ?
C41 C51 C57 122.2(2) . . ?
C70 C51 C41 117.8(2) . . ?
C70 C51 C57 119.9(3) . . ?
C39 C52 C30 177.4(3) . . ?
C71 C53 C90 118.0(2) . . ?
C73 C53 C71 120.7(3) . . ?
C73 C53 C90 121.3(3) . . ?
C74 C54 C34 178.7(3) . . ?
C43 C55 C74 118.4(3) . . ?
C43 C55 C77 124.4(2) . . ?
C74 C55 C77 117.2(2) . . ?
O12 C56 C42 121.4(3) . . ?
O12 C56 C64 116.8(2) . . ?
C42 C56 C64 121.7(2) . . ?
C6 C57 H57 106.6 . . ?
C51 C57 C6 114.6(3) . . ?
C51 C57 H57 106.6 . . ?
C59 C57 C6 114.0(2) . . ?
C59 C57 C51 107.9(2) . . ?
C59 C57 H57 106.6 . . ?
C61 C58 C67 177.9(3) . . ?
C40 C59 C57 122.1(3) . . ?
C46 C59 C40 117.4(2) . . ?
C46 C59 C57 120.3(2) . . ?
C78 C60 C68 178.0(3) . . ?
C58 C61 C64 179.0(3) . . ?
C18 C62 H62 107.1 . . ?
C31 C62 C18 113.5(2) . . ?
C31 C62 H62 107.1 . . ?
C42 C62 C18 114.0(2) . . ?
C42 C62 C31 107.7(2) . . ?
C42 C62 H62 107.1 . . ?
C43 C63 C76 119.8(3) . . ?
C43 C63 C92 122.1(3) . . ?
C76 C63 C92 118.0(2) . . ?
C56 C64 C61 120.8(3) . . ?
C70 C64 C56 118.4(2) . . ?
C70 C64 C61 120.8(3) . . ?
O3 C65 C86 107.2(3) . . ?
O3 C65 C122 109.0(3) . . ?
O3 C65 C124 109.9(3) . . ?
C86 C65 C122 108.8(3) . . ?
C86 C65 C124 110.4(3) . . ?
C124 C65 C122 111.4(3) . . ?
O9 C66 H66A 109.1 . . ?
O9 C66 H66B 109.1 . . ?
O10 C66 O9 112.4(2) . . ?
O10 C66 H66A 109.1 . . ?
O10 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C58 C67 C91 116.7(2) . . ?
C73 C67 C58 118.2(3) . . ?
C73 C67 C91 125.1(3) . . ?
C60 C68 C87 118.4(3) . . ?
C83 C68 C60 118.1(3) . . ?
C83 C68 C87 123.5(3) . . ?
O7 C69 O8 112.1(2) . . ?
O7 C69 H69A 109.2 . . ?
O7 C69 H69B 109.2 . . ?
O8 C69 H69A 109.2 . . ?
O8 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
O5 C70 C64 117.1(2) . . ?
C51 C70 O5 121.2(2) . . ?
C51 C70 C64 121.6(3) . . ?
C86 C71 C53 175.5(3) . . ?
O5 C72 H72A 109.0 . . ?
O5 C72 H72B 109.0 . . ?
O6 C72 O5 112.8(2) . . ?
O6 C72 H72A 109.0 . . ?
O6 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C67 C73 C53 174.2(3) . . ?
C54 C74 C55 176.9(3) . . ?
C83 C75 C84 117.0(3) . . ?
C83 C75 C100 123.4(3) . . ?
C84 C75 C100 119.6(3) . . ?
C88 C76 C63 178.6(3) . . ?
C55 C77 C97 108.2(2) . . ?
C106 C77 C55 110.6(2) . . ?
C106 C77 C97 110.0(2) . . ?
C115 C77 C55 109.0(2) . . ?
C115 C77 C97 109.2(3) . . ?
C115 C77 C106 109.8(3) . . ?
C60 C78 C79 174.7(3) . . ?
C46 C79 C47 118.7(2) . . ?
C46 C79 C78 120.3(2) . . ?
C47 C79 C78 120.9(2) . . ?
C110 C80 C39 110.6(2) . . ?
C112 C80 C39 108.5(3) . . ?
C112 C80 C110 109.8(3) . . ?
C114 C80 C39 108.5(2) . . ?
C114 C80 C110 110.0(3) . . ?
C114 C80 C112 109.5(3) . . ?
C89 C81 C39 177.7(3) . . ?
O11 C82 O12 112.2(2) . . ?
O11 C82 H82A 109.2 . . ?
O11 C82 H82B 109.2 . . ?
O12 C82 H82A 109.2 . . ?
O12 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C68 C83 C75 178.1(3) . . ?
C95 C84 C75 175.8(3) . . ?
O1 C85 C88 109.4(3) . . ?
O1 C85 C120 109.1(3) . . ?
O1 C85 C121 106.2(3) . . ?
C88 C85 C120 110.0(3) . . ?
C88 C85 C121 110.8(3) . . ?
C121 C85 C120 111.1(3) . . ?
C71 C86 C65 176.8(3) . . ?
C68 C87 C111 107.7(3) . . ?
C104 C87 C68 109.4(2) . . ?
C104 C87 C111 109.6(3) . . ?
C109 C87 C68 110.0(3) . . ?
C109 C87 C104 110.7(3) . . ?
C109 C87 C111 109.5(2) . . ?
C76 C88 C85 177.2(3) . . ?
C81 C89 C98 176.9(3) . . ?
C53 C90 C96 109.1(2) . . ?
C107 C90 C53 108.2(2) . . ?
C107 C90 C96 110.9(3) . . ?
C116 C90 C53 110.6(2) . . ?
C116 C90 C96 109.3(3) . . ?
C116 C90 C107 108.7(3) . . ?
C103 C91 C67 107.6(3) . . ?
C105 C91 C67 110.4(3) . . ?
C105 C91 C103 110.1(2) . . ?
C118 C91 C67 109.2(2) . . ?
C118 C91 C103 109.0(3) . . ?
C118 C91 C105 110.4(3) . . ?
C93 C92 C63 110.5(3) . . ?
C93 C92 C108 109.6(3) . . ?
C93 C92 C119 109.3(3) . . ?
C108 C92 C63 109.1(2) . . ?
C119 C92 C63 107.9(2) . . ?
C119 C92 C108 110.5(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O4 C94 C95 105.7(2) . . ?
O4 C94 C123 108.5(3) . . ?
O4 C94 C126 110.3(3) . . ?
C95 C94 C123 112.1(3) . . ?
C95 C94 C126 108.9(3) . . ?
C126 C94 C123 111.2(3) . . ?
C84 C95 C94 173.6(3) . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O2 C98 C89 108.2(3) . . ?
O2 C98 C127 106.5(4) . . ?
O2 C98 C128 110.2(3) . . ?
C89 C98 C127 108.9(3) . . ?
C89 C98 C128 110.1(3) . . ?
C127 C98 C128 112.7(4) . . ?
C44 C99 H99A 109.5 . . ?
C44 C99 H99B 109.5 . . ?
C44 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C75 C100 C113 108.4(3) . . ?
C75 C100 C125 109.2(3) . . ?
C117 C100 C75 110.5(3) . . ?
C117 C100 C113 109.4(3) . . ?
C117 C100 C125 109.9(3) . . ?
C125 C100 C113 109.4(3) . . ?
C44 C101 H10C 109.5 . . ?
C44 C101 H10D 109.5 . . ?
C44 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C44 C102 H10F 109.5 . . ?
C44 C102 H10G 109.5 . . ?
C44 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C91 C103 H10I 109.5 . . ?
C91 C103 H10J 109.5 . . ?
C91 C103 H10K 109.5 . . ?
H10I C103 H10J 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C87 C104 H10L 109.5 . . ?
C87 C104 H10M 109.5 . . ?
C87 C104 H10N 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C91 C105 H10O 109.5 . . ?
C91 C105 H10P 109.5 . . ?
C91 C105 H10Q 109.5 . . ?
H10O C105 H10P 109.5 . . ?
H10O C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
C77 C106 H10R 109.5 . . ?
C77 C106 H10S 109.5 . . ?
C77 C106 H10T 109.5 . . ?
H10R C106 H10S 109.5 . . ?
H10R C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
C90 C107 H10U 109.5 . . ?
C90 C107 H10V 109.5 . . ?
C90 C107 H10W 109.5 . . ?
H10U C107 H10V 109.5 . . ?
H10U C107 H10W 109.5 . . ?
H10V C107 H10W 109.5 . . ?
C92 C108 H10X 109.5 . . ?
C92 C108 H10Y 109.5 . . ?
C92 C108 H 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
H10X C108 H 109.5 . . ?
H10Y C108 H 109.5 . . ?
C87 C109 H10Z 109.5 . . ?
C87 C109 HA 109.5 . . ?
C87 C109 HB 109.5 . . ?
H10Z C109 HA 109.5 . . ?
H10Z C109 HB 109.5 . . ?
HA C109 HB 109.5 . . ?
C80 C110 H11C 109.5 . . ?
C80 C110 H11D 109.5 . . ?
C80 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C87 C111 H11F 109.5 . . ?
C87 C111 H11G 109.5 . . ?
C87 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C80 C112 H11I 109.5 . . ?
C80 C112 H11J 109.5 . . ?
C80 C112 H11K 109.5 . . ?
H11I C112 H11J 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C100 C113 H11L 109.5 . . ?
C100 C113 H11M 109.5 . . ?
C100 C113 H11N 109.5 . . ?
H11L C113 H11M 109.5 . . ?
H11L C113 H11N 109.5 . . ?
H11M C113 H11N 109.5 . . ?
C80 C114 H11O 109.5 . . ?
C80 C114 H11P 109.5 . . ?
C80 C114 H11Q 109.5 . . ?
H11O C114 H11P 109.5 . . ?
H11O C114 H11Q 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
C77 C115 H11R 109.5 . . ?
C77 C115 H11S 109.5 . . ?
C77 C115 H11T 109.5 . . ?
H11R C115 H11S 109.5 . . ?
H11R C115 H11T 109.5 . . ?
H11S C115 H11T 109.5 . . ?
C90 C116 H11U 109.5 . . ?
C90 C116 H11V 109.5 . . ?
C90 C116 H11W 109.5 . . ?
H11U C116 H11V 109.5 . . ?
H11U C116 H11W 109.5 . . ?
H11V C116 H11W 109.5 . . ?
C100 C117 H11X 109.5 . . ?
C100 C117 H11Y 109.5 . . ?
C100 C117 HC 109.5 . . ?
H11X C117 H11Y 109.5 . . ?
H11X C117 HC 109.5 . . ?
H11Y C117 HC 109.5 . . ?
C91 C118 H11Z 109.5 . . ?
C91 C118 HD 109.5 . . ?
C91 C118 HE 109.5 . . ?
H11Z C118 HD 109.5 . . ?
H11Z C118 HE 109.5 . . ?
HD C118 HE 109.5 . . ?
C92 C119 H11 109.5 . . ?
C92 C119 HF 109.5 . . ?
C92 C119 HG 109.5 . . ?
H11 C119 HF 109.5 . . ?
H11 C119 HG 109.5 . . ?
HF C119 HG 109.5 . . ?
C85 C120 H12C 109.5 . . ?
C85 C120 H12D 109.5 . . ?
C85 C120 H12E 109.5 . . ?
H12C C120 H12D 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C85 C121 H12F 109.5 . . ?
C85 C121 H12G 109.5 . . ?
C85 C121 H12H 109.5 . . ?
H12F C121 H12G 109.5 . . ?
H12F C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C65 C122 H12I 109.5 . . ?
C65 C122 H12J 109.5 . . ?
C65 C122 H12K 109.5 . . ?
H12I C122 H12J 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C94 C123 H12L 109.5 . . ?
C94 C123 H12M 109.5 . . ?
C94 C123 H12N 109.5 . . ?
H12L C123 H12M 109.5 . . ?
H12L C123 H12N 109.5 . . ?
H12M C123 H12N 109.5 . . ?
C65 C124 H12O 109.5 . . ?
C65 C124 H12P 109.5 . . ?
C65 C124 H12Q 109.5 . . ?
H12O C124 H12P 109.5 . . ?
H12O C124 H12Q 109.5 . . ?
H12P C124 H12Q 109.5 . . ?
C100 C125 H12R 109.5 . . ?
C100 C125 H12S 109.5 . . ?
C100 C125 H12T 109.5 . . ?
H12R C125 H12S 109.5 . . ?
H12R C125 H12T 109.5 . . ?
H12S C125 H12T 109.5 . . ?
C94 C126 H12U 109.5 . . ?
C94 C126 H12V 109.5 . . ?
C94 C126 H12W 109.5 . . ?
H12U C126 H12V 109.5 . . ?
H12U C126 H12W 109.5 . . ?
H12V C126 H12W 109.5 . . ?
C98 C127 H12X 109.5 . . ?
C98 C127 H12Y 109.5 . . ?
C98 C127 HH 109.5 . . ?
H12X C127 H12Y 109.5 . . ?
H12X C127 HH 109.5 . . ?
H12Y C127 HH 109.5 . . ?
C98 C128 H12Z 109.5 . . ?
C98 C128 HI 109.5 . . ?
C98 C128 HJ 109.5 . . ?
H12Z C128 HI 109.5 . . ?
H12Z C128 HJ 109.5 . . ?
HI C128 HJ 109.5 . . ?
C1C O1C H1CA 109.5 . . ?
O1C C1C H1CD 109.2 . . ?
O1C C1C H1CE 109.2 . . ?
O1C C1C H1CB 109.6 . . ?
O1C C1C H1CC 109.6 . . ?
O1C C1C C2C 110.1(4) . . ?
O1C C1C C2D 112.1(4) . . ?
H1CD C1C H1CE 107.9 . . ?
H1CB C1C H1CC 108.2 . . ?
C2C C1C H1CB 109.6 . . ?
C2C C1C H1CC 109.6 . . ?
C2D C1C H1CD 109.2 . . ?
C2D C1C H1CE 109.2 . . ?
Cl1C C2C H2C 111.1 . . ?
C1C C2C Cl1C 103.0(4) . . ?
C1C C2C H2C 111.1 . . ?
C1C C2C C3C 112.8(6) . . ?
C3C C2C Cl1C 107.3(5) . . ?
C3C C2C H2C 111.1 . . ?
Cl2C C3C H3C 107.5 . . ?
C2C C3C Cl2C 109.1(4) . . ?
C2C C3C H3C 107.5 . . ?
C2C C3C C4C 116.7(6) . . ?
C4C C3C Cl2C 108.2(4) . . ?
C4C C3C H3C 107.5 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
Cl1C C2D H2D 110.3 . . ?
C1C C2D Cl1C 105.4(6) . . ?
C1C C2D H2D 110.3 . . ?
C3D C2D Cl1C 106.1(6) . . ?
C3D C2D C1C 114.3(7) . . ?
C3D C2D H2D 110.3 . . ?
Cl2C C3D H3D 107.5 . . ?
C2D C3D Cl2C 109.2(6) . . ?
C2D C3D H3D 107.5 . . ?
C4D C3D Cl2C 108.6(5) . . ?
C4D C3D C2D 116.1(8) . . ?
C4D C3D H3D 107.5 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C5 C4A H4AA 106.7 . . ?
C5 C4A H4AB 106.7 . . ?
C5 C4A C3A 122.4(6) . . ?
H4AA C4A H4AB 106.6 . . ?
C3A C4A H4AA 106.7 . . ?
C3A C4A H4AB 106.7 . . ?
C4A C3A H3AA 107.7 . . ?
C4A C3A H3AB 107.7 . . ?
H3AA C3A H3AB 107.1 . . ?
C2A C3A C4A 118.6(8) . . ?
C2A C3A H3AA 107.7 . . ?
C2A C3A H3AB 107.7 . . ?
C3A C2A H2AA 108.8 . . ?
C3A C2A H2AB 108.8 . . ?
C3A C2A C1A 113.8(10) . . ?
H2AA C2A H2AB 107.7 . . ?
C1A C2A H2AA 108.8 . . ?
C1A C2A H2AB 108.8 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C9 C8A H8AA 108.9 . . ?
C9 C8A H8AB 108.9 . . ?
C9 C8A C7A 113.3(13) . . ?
H8AA C8A H8AB 107.7 . . ?
C7A C8A H8AA 108.9 . . ?
C7A C8A H8AB 108.9 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C8A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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 0.8200 . ?
O1 C85 1.439(4) . ?
O2 H2 0.8200 . ?
O2 C98 1.437(4) . ?
O3 H3 0.8200 . ?
O3 C65 1.434(4) . ?
O4 H4 0.8200 . ?
O4 C94 1.429(4) . ?
O5 C70 1.391(3) . ?
O5 C72 1.412(4) . ?
O6 C46 1.390(3) . ?
O6 C72 1.411(4) . ?
O7 C47 1.383(3) . ?
O7 C69 1.415(3) . ?
O8 C25 1.382(3) . ?
O8 C69 1.419(3) . ?
O9 C28 1.389(3) . ?
O9 C66 1.416(3) . ?
O10 C37 1.383(3) . ?
O10 C66 1.413(3) . ?
O11 C27 1.384(3) . ?
O11 C82 1.413(3) . ?
O12 C56 1.389(3) . ?
O12 C82 1.416(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.511(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.489(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.502(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.435(5) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.490(5) . ?
C5 C4A 1.432(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C57 1.535(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.559(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(10) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.518(5) . ?
C9 C8A 1.438(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.521(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C49 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.507(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.531(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.518(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.535(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.526(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C62 1.533(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.526(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.519(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.536(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.514(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C38 1.536(4) . ?
C25 C34 1.401(4) . ?
C25 C35 1.398(3) . ?
C26 H26 0.9300 . ?
C26 C29 1.388(3) . ?
C26 C31 1.395(3) . ?
C27 C31 1.391(4) . ?
C27 C50 1.402(3) . ?
C28 C32 1.395(3) . ?
C28 C34 1.399(4) . ?
C29 C37 1.401(3) . ?
C29 C38 1.524(3) . ?
C30 C36 1.432(3) . ?
C30 C44 1.537(4) . ?
C30 C52 1.315(4) . ?
C31 C62 1.530(3) . ?
C32 C38 1.528(3) . ?
C32 C48 1.390(4) . ?
C33 C40 1.399(3) . ?
C33 C47 1.388(4) . ?
C33 C49 1.527(3) . ?
C34 C54 1.428(4) . ?
C35 C48 1.396(4) . ?
C35 C49 1.520(4) . ?
C36 C45 1.208(4) . ?
C37 C50 1.405(3) . ?
C38 H38 0.9800 . ?
C39 C52 1.311(4) . ?
C39 C80 1.537(4) . ?
C39 C81 1.440(4) . ?
C40 H40 0.9300 . ?
C40 C59 1.395(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(4) . ?
C41 C51 1.403(4) . ?
C42 C56 1.389(4) . ?
C42 C62 1.520(4) . ?
C43 C55 1.315(4) . ?
C43 C63 1.315(4) . ?
C44 C99 1.527(4) . ?
C44 C101 1.532(4) . ?
C44 C102 1.536(4) . ?
C45 C50 1.425(3) . ?
C46 C59 1.390(4) . ?
C46 C79 1.398(4) . ?
C47 C79 1.404(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9800 . ?
C51 C57 1.522(4) . ?
C51 C70 1.390(4) . ?
C53 C71 1.445(4) . ?
C53 C73 1.313(4) . ?
C53 C90 1.538(4) . ?
C54 C74 1.201(4) . ?
C55 C74 1.436(4) . ?
C55 C77 1.530(4) . ?
C56 C64 1.406(4) . ?
C57 H57 0.9800 . ?
C57 C59 1.519(4) . ?
C58 C61 1.202(4) . ?
C58 C67 1.434(4) . ?
C60 C68 1.436(4) . ?
C60 C78 1.198(4) . ?
C61 C64 1.422(4) . ?
C62 H62 0.9800 . ?
C63 C76 1.449(4) . ?
C63 C92 1.541(4) . ?
C64 C70 1.402(4) . ?
C65 C86 1.476(4) . ?
C65 C122 1.525(4) . ?
C65 C124 1.518(5) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C73 1.304(4) . ?
C67 C91 1.539(4) . ?
C68 C83 1.311(4) . ?
C68 C87 1.536(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C71 C86 1.206(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C75 C83 1.317(4) . ?
C75 C84 1.440(4) . ?
C75 C100 1.528(4) . ?
C76 C88 1.189(4) . ?
C77 C97 1.542(4) . ?
C77 C106 1.529(4) . ?
C77 C115 1.527(4) . ?
C78 C79 1.425(4) . ?
C80 C110 1.527(4) . ?
C80 C112 1.527(4) . ?
C80 C114 1.527(4) . ?
C81 C89 1.201(4) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C84 C95 1.197(5) . ?
C85 C88 1.483(4) . ?
C85 C120 1.532(5) . ?
C85 C121 1.519(5) . ?
C87 C104 1.525(4) . ?
C87 C109 1.522(4) . ?
C87 C111 1.542(4) . ?
C89 C98 1.478(4) . ?
C90 C96 1.538(4) . ?
C90 C107 1.533(4) . ?
C90 C116 1.527(4) . ?
C91 C103 1.539(4) . ?
C91 C105 1.531(4) . ?
C91 C118 1.530(4) . ?
C92 C93 1.521(4) . ?
C92 C108 1.529(4) . ?
C92 C119 1.529(4) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C95 1.473(4) . ?
C94 C123 1.519(5) . ?
C94 C126 1.513(5) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 C127 1.502(6) . ?
C98 C128 1.503(5) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C113 1.537(5) . ?
C100 C117 1.519(5) . ?
C100 C125 1.532(5) . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C105 H10O 0.9600 . ?
C105 H10P 0.9600 . ?
C105 H10Q 0.9600 . ?
C106 H10R 0.9600 . ?
C106 H10S 0.9600 . ?
C106 H10T 0.9600 . ?
C107 H10U 0.9600 . ?
C107 H10V 0.9600 . ?
C107 H10W 0.9600 . ?
C108 H10X 0.9600 . ?
C108 H10Y 0.9600 . ?
C108 H 0.9600 . ?
C109 H10Z 0.9600 . ?
C109 HA 0.9600 . ?
C109 HB 0.9600 . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C112 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C113 H11M 0.9600 . ?
C113 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C114 H11P 0.9600 . ?
C114 H11Q 0.9600 . ?
C115 H11R 0.9600 . ?
C115 H11S 0.9600 . ?
C115 H11T 0.9600 . ?
C116 H11U 0.9600 . ?
C116 H11V 0.9600 . ?
C116 H11W 0.9600 . ?
C117 H11X 0.9600 . ?
C117 H11Y 0.9600 . ?
C117 HC 0.9600 . ?
C118 H11Z 0.9600 . ?
C118 HD 0.9600 . ?
C118 HE 0.9600 . ?
C119 H11 0.9600 . ?
C119 HF 0.9600 . ?
C119 HG 0.9600 . ?
C120 H12C 0.9600 . ?
C120 H12D 0.9600 . ?
C120 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C121 H12G 0.9600 . ?
C121 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C122 H12J 0.9600 . ?
C122 H12K 0.9600 . ?
C123 H12L 0.9600 . ?
C123 H12M 0.9600 . ?
C123 H12N 0.9600 . ?
C124 H12O 0.9600 . ?
C124 H12P 0.9600 . ?
C124 H12Q 0.9600 . ?
C125 H12R 0.9600 . ?
C125 H12S 0.9600 . ?
C125 H12T 0.9600 . ?
C126 H12U 0.9600 . ?
C126 H12V 0.9600 . ?
C126 H12W 0.9600 . ?
C127 H12X 0.9600 . ?
C127 H12Y 0.9600 . ?
C127 HH 0.9600 . ?
C128 H12Z 0.9600 . ?
C128 HI 0.9600 . ?
C128 HJ 0.9600 . ?
Cl1C C2C 1.881(7) . ?
Cl1C C2D 1.793(10) . ?
Cl2C C3C 1.816(6) . ?
Cl2C C3D 1.781(7) . ?
O1C H1CA 0.8200 . ?
O1C C1C 1.425(5) . ?
C1C H1CD 0.9700 . ?
C1C H1CE 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C H1CC 0.9700 . ?
C1C C2C 1.517(8) . ?
C1C C2D 1.558(9) . ?
C2C H2C 0.9800 . ?
C2C C3C 1.522(9) . ?
C3C H3C 0.9800 . ?
C3C C4C 1.523(8) . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
C2D H2D 0.9800 . ?
C2D C3D 1.504(10) . ?
C3D H3D 0.9800 . ?
C3D C4D 1.494(10) . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C3A 1.504(6) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C2A 1.503(7) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.508(6) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C7A 1.542(14) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336205
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 27.9996 0.0782 -0.9810 -0.0281
-0.0000 -0.0000 -27.9996 -0.0782 0.9810 0.0281
-10.0000 0.0000 -1.0002 -0.3174 -0.0169 0.9361
10.0000 -0.0000 1.0002 0.3174 0.0169 -0.9361
1.0000 12.0000 0.0000 0.9636 0.0705 0.2233
-0.0000 -12.0000 -0.0000 -0.9322 -0.0653 -0.3168
0.0000 -8.0000 20.9997 -0.5628 -0.7792 -0.2323
0.0000 -1.0000 27.9996 0.0005 -0.9864 -0.0545
-10.0000 4.0000 -0.0002 -0.0039 -0.0302 1.0407
-4.0000 0.0000 25.9995 -0.0532 -0.9317 0.3480
9.0000 -0.0000 13.0000 0.3194 -0.4087 -0.8547
0.0000 7.0000 22.9996 0.6080 -0.7677 0.1617
0.0000 12.0000 0.0000 0.9322 0.0653 0.3168
2.0000 4.0000 -25.9995 0.3010 0.9430 -0.0553
-0.0000 -6.0000 -23.9996 -0.5331 0.8082 -0.1343
-9.0000 0.0000 -15.0000 -0.3250 0.4788 0.8567
