#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:00:07 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134290.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_4134290
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, 0.69(C4 H8 Cl2 O)'
_chemical_formula_sum            'C130.76 H173.51 Cl1.38 O12.69'
_chemical_formula_weight         1997.16
_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             2017-11-08
_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                   15.55690(10)
_cell_length_b                   18.73900(10)
_cell_length_c                   43.9862(3)
_cell_measurement_reflns_used    98152
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.2620
_cell_measurement_theta_min      3.4750
_cell_volume                     12822.89(14)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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    4.00    --  -49.37 -77.00 -30.00   76
  2  ω   -116.00 -78.00   0.50    4.00    --  -49.37 -77.00 -60.00   76
  3  ω   -116.00 -78.00   0.50    4.00    --  -49.37 -77.00  60.00   76
  4  ω   -116.00 -78.00   0.50    4.00    --  -49.37 -77.00 120.00   76
  5  ω   -116.00 -78.00   0.50    4.00    --  -49.37 -77.00 150.00   76
  6  ω   -141.00 -75.00   0.50   15.50    --  -70.00-125.00 150.00  132
  7  ω   -140.00 -84.00   0.50   15.50    --  -70.00 -99.00  90.00  112
  8  ω   -137.00 -78.00   0.50   15.50    --  -70.00 -77.00 -90.00  118
  9  ω    -83.00   6.00   0.50   15.50    --  -70.00  19.00  90.00  178
 10  ω    -65.00  22.00   0.50    4.00    --  -49.37  57.00  90.00  174
 11  ω    -73.00  17.00   0.50    4.00    --  -49.37  77.00   0.00  180
 12  ω    -22.00  65.00   0.50    4.00    --   49.37 -57.00 -60.00  174
 13  ω     40.00 110.00   0.50   15.50    --  110.00 -99.00   0.00  140
 14  ω     91.00 117.00   0.50   15.50    --  110.00-125.00 -30.00   52
 15  ω     50.00  76.00   0.50   15.50    --  110.00 -99.00-150.00   52
 16  ω     40.00 110.00   0.50   15.50    --  110.00 -99.00-180.00  140
 17  ω     57.00 122.00   0.50    4.00    --   49.37-178.00-180.00  130
 18  ω     44.00 114.00   0.50   15.50    --  110.00 -77.00-150.00  140
 19  ω     96.00 122.00   0.50   15.50    --  110.00 -19.00 -30.00   52
 20  ω     94.00 122.00   0.50   15.50    --  110.00 -19.00  30.00   56
 21  ω    102.00 177.00   0.50   15.50    --  110.00  57.00  90.00  150
 22  ω    153.00 178.00   0.50   15.50    --  110.00  57.00 150.00   50
 23  ω     98.00 148.00   0.50   15.50    --  110.00  57.00 150.00  100
 24  ω     91.00 178.00   0.50   15.50    --  110.00 125.00  90.00  174
 25  ω    101.00 174.00   0.50   15.50    --  110.00  57.00 120.00  146
 26  ω     89.00 156.00   0.50   15.50    --  110.00  77.00 -90.00  134
 27  ω     94.00 178.00   0.50   15.50    --  110.00  57.00-150.00  168
 28  ω     98.00 175.00   0.50   15.50    --  110.00  38.00-180.00  154
 29  ω     41.00  83.00   0.50   15.50    --  110.00 -57.00 -90.00   84
 30  ω     39.00  81.00   0.50   15.50    --  110.00 -57.00 -30.00   84
 31  ω     39.00  69.00   0.50   15.50    --  110.00 -57.00-120.00   60
 32  ω     39.00  75.00   0.50   15.50    --  110.00 -57.00-150.00   72
 33  ω     39.00  65.00   0.50   15.50    --  110.00-125.00 -30.00   52
 34  ω     39.00 122.00   0.50   15.50    --  110.00-125.00  90.00  166
 35  ω     40.00 110.00   0.50   15.50    --  110.00 -99.00  90.00  140
 36  ω     43.00  82.00   0.50   15.50    --  110.00 -57.00 150.00   78
 37  ω     39.00  81.00   0.50   15.50    --  110.00 -57.00  90.00   84
 38  ω     39.00 118.00   0.50   15.50    --  110.00-125.00 150.00  158
 39  ω    -94.00  -3.00   0.50   15.50    --  -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      0.0984038000
_diffrn_orient_matrix_UB_12      0.0085767000
_diffrn_orient_matrix_UB_13      0.0014896000
_diffrn_orient_matrix_UB_21      0.0044789000
_diffrn_orient_matrix_UB_22      -0.0018596000
_diffrn_orient_matrix_UB_23      -0.0349773000
_diffrn_orient_matrix_UB_31      -0.0102198000
_diffrn_orient_matrix_UB_32      0.0817404000
_diffrn_orient_matrix_UB_33      -0.0009511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            212820
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.722
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_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    1.035
_exptl_crystal_description       plate
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 10282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         27663
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0625
_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)+(0.1195P)²+3.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                24828
_reflns_number_total             27663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CCDC-1914855.cif
_cod_data_source_block           d160815_44_32
_cod_depositor_comments
'Adding full bibliography for 4134283--4134298.cif.'
_cod_database_code               4134290
_shelx_shelxl_version_number     2014/7
_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
 1.52 with sigma of 0.005
 C8-C7 = C8A-C7A = C9-C8 = C9-C8A
 1.52 with sigma of 0.005
 O1C-C1C
 1.44 with sigma of 0.002
 C6-C5 \\sim C5-C4 \\sim C5-C4A \\sim C4A-C3A \\sim C2-C1 \\sim C4-C3 \\sim
C3-C2 \\sim C3A-C2A \\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
 C9-C8 \\sim C9-C8A \\sim C8-C7 \\sim C8A-C7A \\sim C11-C10 \\sim C9-C10
 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, C6, C3A, C4A, 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, C7A, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C8A)
Uanis(C7) = Uanis(C7A)
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C3A, C4A, C2A, C1A, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10, C11, C7A, C8A, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3C, Cl1C, C2C, C1C, O1C, Cl2C, C4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl1C)=Sof(Cl2C)=Sof(O1C)=Sof(H1CA)=Sof(C1C)=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(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=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)=FVAR(2)
 Sof(H9BC)=Sof(H9BD)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=1-FVAR(3)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H9AA)=
 Sof(H9AB)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C32(H32), C42(H42), C44(H44), C71(H71), C2C(H2C), C3C(H3C)
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), C56(H56A,H56B), C69(H69A,H69B), C72(H72A,
 H72B), C80(H80A,H80B), C1C(H1CB,H1CC), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
 C2A(H2AA,H2AB), C8A(H8AA,H8AB)
7.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
7.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C41(H41), C46(H46), C60(H60)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C85(H85A,H85B,
 H85C), C92(H92A,H92B,H92C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C100(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), C1A(H1AA,H1AB,
 H1AC), C4C(H4CA,H4CB,H4CC)
7.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O1C(H1CA)
;
_olex2_date_sample_data_collection 2017-11-26
_olex2_date_sample_submission    2017-10-26
_olex2_submission_original_sample_id d160815_44_32
_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 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.788
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 0.2068(2) 0.35540(19) 0.56817(8) 0.0636(8) Uani 1 1 d . . . . .
H1 H 0.2364 0.3632 0.5531 0.095 Uiso 1 1 calc GR . . . .
O2 O 0.3283(2) 0.39437(17) 0.52506(8) 0.0669(8) Uani 1 1 d . . . . .
H2 H 0.3329 0.4345 0.5178 0.100 Uiso 1 1 calc GR . . . .
O3 O 0.32139(19) 0.54114(19) 0.51907(10) 0.0714(9) Uani 1 1 d . . . . .
H3 H 0.2707 0.5532 0.5185 0.107 Uiso 1 1 calc GR . . . .
O4 O 0.1572(2) 0.55205(17) 0.54045(8) 0.0626(8) Uani 1 1 d . . . . .
H4 H 0.1631 0.5366 0.5578 0.094 Uiso 1 1 calc GR . . . .
O5 O 0.57079(14) 0.67524(11) 0.66643(5) 0.0350(4) Uani 1 1 d . . . . .
O6 O 0.67024(14) 0.58704(11) 0.65173(5) 0.0340(4) Uani 1 1 d . . . . .
O7 O 0.66506(15) 0.33309(12) 0.65212(5) 0.0376(5) Uani 1 1 d . . . . .
O8 O 0.56365(16) 0.24750(12) 0.66748(6) 0.0410(5) Uani 1 1 d . . . . .
O9 O 0.28210(16) 0.25018(12) 0.70966(6) 0.0448(6) Uani 1 1 d . . . . .
O10 O 0.18368(16) 0.33767(13) 0.72594(6) 0.0454(6) Uani 1 1 d . . . . .
O11 O 0.18877(14) 0.59219(12) 0.72479(6) 0.0391(5) Uani 1 1 d . . . . .
O12 O 0.28970(14) 0.67730(11) 0.70874(6) 0.0368(5) Uani 1 1 d . . . . .
C1 C 0.1672(16) 0.2721(16) 0.9080(4) 0.100(8) Uani 0.465(9) 1 d D U P A 1
H1A H 0.1470 0.3201 0.9105 0.150 Uiso 0.465(9) 1 calc GR . P A 1
H1B H 0.1964 0.2571 0.9262 0.150 Uiso 0.465(9) 1 calc GR . P A 1
H1C H 0.1193 0.2410 0.9043 0.150 Uiso 0.465(9) 1 calc GR . P A 1
C2 C 0.2290(10) 0.2688(14) 0.8812(3) 0.087(6) Uani 0.465(9) 1 d D U P A 1
H2A H 0.2770 0.3005 0.8852 0.105 Uiso 0.465(9) 1 calc R . P A 1
H2B H 0.2515 0.2207 0.8796 0.105 Uiso 0.465(9) 1 calc R . P A 1
C3 C 0.1887(7) 0.2892(6) 0.8513(2) 0.074(3) Uani 0.465(9) 1 d D U P A 1
H3A H 0.1727 0.3392 0.8522 0.089 Uiso 0.465(9) 1 calc R . P A 1
H3B H 0.1361 0.2620 0.8488 0.089 Uiso 0.465(9) 1 calc R . P A 1
C4 C 0.2434(6) 0.2781(5) 0.8232(2) 0.070(3) Uani 0.465(9) 1 d D U P A 1
H4A H 0.2731 0.2328 0.8247 0.085 Uiso 0.465(9) 1 calc R . P A 1
H4B H 0.2066 0.2765 0.8054 0.085 Uiso 0.465(9) 1 calc R . P A 1
C5 C 0.3068(4) 0.3358(3) 0.81953(10) 0.0833(17) Uani 1 1 d D U . . .
H5AA H 0.3369 0.3415 0.8387 0.100 Uiso 0.465(9) 1 calc R . P A 1
H5AB H 0.2758 0.3798 0.8157 0.100 Uiso 0.465(9) 1 calc R . P A 1
H5BC H 0.2804 0.3820 0.8161 0.100 Uiso 0.535(9) 1 calc R . P A 2
H5BD H 0.2626 0.3004 0.8156 0.100 Uiso 0.535(9) 1 calc R . P A 2
C6 C 0.3723(3) 0.3267(2) 0.79506(9) 0.0537(10) Uani 1 1 d D U . . .
H6A H 0.4021 0.2819 0.7982 0.064 Uiso 1 1 calc R . . . .
H6B H 0.4143 0.3648 0.7967 0.064 Uiso 1 1 calc R . . . .
C7 C 0.206(3) 0.506(3) 0.9159(10) 0.155(5) Uani 0.164(10) 1 d D U P B 1
H7A H 0.2122 0.4689 0.9307 0.232 Uiso 0.164(10) 1 calc R . P B 1
H7B H 0.1878 0.5493 0.9259 0.232 Uiso 0.164(10) 1 calc R . P B 1
H7C H 0.1636 0.4924 0.9012 0.232 Uiso 0.164(10) 1 calc R . P B 1
C8 C 0.292(2) 0.5189(16) 0.9002(6) 0.109(3) Uani 0.164(10) 1 d D U P B 1
H8A H 0.3340 0.5315 0.9154 0.131 Uiso 0.164(10) 1 calc R . P B 1
H8B H 0.3099 0.4747 0.8907 0.131 Uiso 0.164(10) 1 calc R . P B 1
C9 C 0.2895(4) 0.5769(3) 0.87626(11) 0.0710(12) Uani 1 1 d D U . . .
H9AA H 0.2322 0.5767 0.8676 0.085 Uiso 0.164(10) 1 calc R . P B 1
H9AB H 0.2960 0.6220 0.8868 0.085 Uiso 0.164(10) 1 calc R . P B 1
H9BC H 0.2577 0.6214 0.8764 0.085 Uiso 0.836(10) 1 calc R . P B 2
H9BD H 0.3216 0.5740 0.8951 0.085 Uiso 0.836(10) 1 calc R . P B 2
C10 C 0.3514(3) 0.5777(3) 0.85027(9) 0.0607(10) Uani 1 1 d D U . . .
H10A H 0.3812 0.5322 0.8498 0.073 Uiso 1 1 calc R . . . .
H10B H 0.3940 0.6144 0.8541 0.073 Uiso 1 1 calc R . . . .
C11 C 0.3123(3) 0.5907(2) 0.81924(8) 0.0485(8) Uani 1 1 d D U . . .
H11A H 0.2776 0.6337 0.8201 0.058 Uiso 1 1 calc R . . . .
H11B H 0.2746 0.5512 0.8142 0.058 Uiso 1 1 calc R . . . .
C12 C 0.3794(2) 0.59886(18) 0.79407(8) 0.0401(7) Uani 1 1 d . . . . .
H12A H 0.4110 0.6429 0.7973 0.048 Uiso 1 1 calc R . . . .
H12B H 0.4200 0.5597 0.7954 0.048 Uiso 1 1 calc R . . . .
C13 C 1.0448(4) 0.2625(4) 0.78024(15) 0.0850(17) Uani 1 1 d . . . . .
H13A H 1.0711 0.2928 0.7653 0.128 Uiso 1 1 calc GR . . . .
H13B H 1.0645 0.2143 0.7775 0.128 Uiso 1 1 calc GR . . . .
H13C H 1.0602 0.2786 0.8002 0.128 Uiso 1 1 calc GR . . . .
C14 C 0.9471(3) 0.2650(3) 0.77662(12) 0.0640(11) Uani 1 1 d . . . . .
H14A H 0.9321 0.2481 0.7565 0.077 Uiso 1 1 calc R . . . .
H14B H 0.9212 0.2328 0.7913 0.077 Uiso 1 1 calc R . . . .
C15 C 0.9099(3) 0.3386(2) 0.78103(10) 0.0567(10) Uani 1 1 d . . . . .
H15A H 0.9319 0.3696 0.7651 0.068 Uiso 1 1 calc R . . . .
H15B H 0.9300 0.3573 0.8003 0.068 Uiso 1 1 calc R . . . .
C16 C 0.8125(3) 0.3420(2) 0.78057(9) 0.0503(9) Uani 1 1 d . . . . .
H16A H 0.7945 0.3884 0.7881 0.060 Uiso 1 1 calc R . . . .
H16B H 0.7901 0.3062 0.7944 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7732(3) 0.3303(2) 0.74915(9) 0.0485(8) Uani 1 1 d . . . . .
H17A H 0.7905 0.3691 0.7359 0.058 Uiso 1 1 calc R . . . .
H17B H 0.7960 0.2864 0.7407 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6760(2) 0.32589(19) 0.74942(8) 0.0422(7) Uani 1 1 d . . . . .
H18A H 0.6532 0.3665 0.7604 0.051 Uiso 1 1 calc R . . . .
H18B H 0.6586 0.2830 0.7601 0.051 Uiso 1 1 calc R . . . .
C19 C 1.0582(3) 0.5179(4) 0.79901(15) 0.0912(19) Uani 1 1 d . . . . .
H19A H 1.0875 0.5584 0.7906 0.137 Uiso 1 1 calc GR . . . .
H19B H 1.0629 0.4782 0.7853 0.137 Uiso 1 1 calc GR . . . .
H19C H 1.0836 0.5056 0.8182 0.137 Uiso 1 1 calc GR . . . .
C20 C 0.9628(3) 0.5363(3) 0.80373(11) 0.0637(11) Uani 1 1 d . . . . .
H20A H 0.9340 0.4957 0.8128 0.076 Uiso 1 1 calc R . . . .
H20B H 0.9585 0.5760 0.8178 0.076 Uiso 1 1 calc R . . . .
C21 C 0.9179(3) 0.5557(3) 0.77464(11) 0.0567(10) Uani 1 1 d . . . . .
H21A H 0.9243 0.5165 0.7604 0.068 Uiso 1 1 calc R . . . .
H21B H 0.9464 0.5969 0.7659 0.068 Uiso 1 1 calc R . . . .
C22 C 0.8215(2) 0.5727(2) 0.77799(9) 0.0472(8) Uani 1 1 d . . . . .
H22A H 0.7935 0.5339 0.7887 0.057 Uiso 1 1 calc R . . . .
H22B H 0.8148 0.6156 0.7901 0.057 Uiso 1 1 calc R . . . .
C23 C 0.7782(2) 0.5833(2) 0.74765(8) 0.0431(7) Uani 1 1 d . . . . .
H23A H 0.7893 0.5416 0.7352 0.052 Uiso 1 1 calc R . . . .
H23B H 0.8048 0.6238 0.7377 0.052 Uiso 1 1 calc R . . . .
C24 C 0.6810(2) 0.59567(17) 0.74853(8) 0.0373(6) Uani 1 1 d . . . . .
H24A H 0.6692 0.6407 0.7586 0.045 Uiso 1 1 calc R . . . .
H24B H 0.6540 0.5580 0.7603 0.045 Uiso 1 1 calc R . . . .
C25 C 0.67991(18) 0.45987(17) 0.59253(7) 0.0338(6) Uani 1 1 d . . . . .
C26 C 0.65783(19) 0.39572(16) 0.66851(7) 0.0337(6) Uani 1 1 d . . . . .
C27 C 0.68650(18) 0.45924(18) 0.56012(7) 0.0350(6) Uani 1 1 d . . . . .
C28 C 0.64999(18) 0.52583(16) 0.69981(7) 0.0326(6) Uani 1 1 d . . . . .
C29 C 0.64348(18) 0.46122(17) 0.71481(7) 0.0338(6) Uani 1 1 d . . . . .
H29 H 0.6356 0.4617 0.7358 0.041 Uiso 1 1 calc R . . . .
C30 C 0.6481(2) 0.39509(17) 0.70002(7) 0.0348(6) Uani 1 1 d . . . . .
C31 C 0.66048(18) 0.52440(16) 0.66816(7) 0.0321(6) Uani 1 1 d . . . . .
C32 C 0.64268(19) 0.59690(16) 0.71644(7) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.6752 0.6321 0.7047 0.040 Uiso 1 1 calc R . . . .
C33 C 0.5167(2) 0.65400(15) 0.68968(7) 0.0333(6) Uani 1 1 d . . . . .
C34 C 0.3744(2) 0.65517(15) 0.71130(8) 0.0332(6) Uani 1 1 d . . . . .
C35 C 0.4296(2) 0.67305(15) 0.68724(7) 0.0331(6) Uani 1 1 d . . . . .
C36 C 0.54846(19) 0.61913(16) 0.71541(7) 0.0324(6) Uani 1 1 d . . . . .
C37 C 0.67320(17) 0.45954(16) 0.61996(7) 0.0327(6) Uani 1 1 d . . . . .
C38 C 0.2980(2) 0.52960(17) 0.75331(7) 0.0351(6) Uani 1 1 d . . . . .
C39 C 0.4033(2) 0.62038(15) 0.73725(7) 0.0338(6) Uani 1 1 d . . . . .
C40 C 0.66386(17) 0.46020(17) 0.65223(7) 0.0315(5) Uani 1 1 d . . . . .
C41 C 0.4909(2) 0.60309(16) 0.73867(7) 0.0331(6) Uani 1 1 d . . . . .
H41 H 0.5115 0.5799 0.7559 0.040 Uiso 1 1 calc R . . . .
C42 C 0.3403(2) 0.59981(17) 0.76222(8) 0.0363(6) Uani 1 1 d . . . . .
H42 H 0.2950 0.6362 0.7623 0.044 Uiso 1 1 calc R . . . .
C43 C 0.2268(2) 0.52904(17) 0.73456(7) 0.0357(6) Uani 1 1 d . . . . .
C44 C 0.3347(2) 0.32737(17) 0.76294(8) 0.0420(7) Uani 1 1 d . . . . .
H44 H 0.2882 0.2921 0.7627 0.050 Uiso 1 1 calc R . . . .
C45 C 0.3974(2) 0.30601(16) 0.73802(8) 0.0393(7) Uani 1 1 d . . . . .
C46 C 0.4851(2) 0.32201(17) 0.73958(8) 0.0389(7) Uani 1 1 d . . . . .
H46 H 0.5061 0.3448 0.7568 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5098(2) 0.27093(16) 0.69067(8) 0.0380(7) Uani 1 1 d . . . . .
C48 C 0.5427(2) 0.30510(17) 0.71616(8) 0.0378(7) Uani 1 1 d . . . . .
C49 C 0.3991(2) 0.70978(16) 0.66111(8) 0.0357(6) Uani 1 1 d . . . . .
C50 C 0.3495(2) 0.77893(17) 0.61178(8) 0.0380(7) Uani 1 1 d . . . . .
C51 C 0.4140(2) 0.16840(18) 0.56198(8) 0.0411(7) Uani 1 1 d . . . . .
C52 C 0.6560(2) 0.51411(18) 0.54476(7) 0.0381(7) Uani 1 1 d . . . . .
C53 C 0.6281(2) 0.5707(2) 0.53018(8) 0.0403(7) Uani 1 1 d . . . . .
C54 C 0.7290(2) 0.39451(19) 0.54501(8) 0.0402(7) Uani 1 1 d . . . . .
C55 C 0.3647(2) 0.18914(18) 0.63931(9) 0.0438(8) Uani 1 1 d . . . . .
C56 C 0.5929(2) 0.62320(16) 0.64436(7) 0.0346(6) Uani 1 1 d . . . . .
H56A H 0.5993 0.6462 0.6247 0.042 Uiso 1 1 calc R . . . .
H56B H 0.5466 0.5887 0.6427 0.042 Uiso 1 1 calc R . . . .
C57 C 0.3907(3) 0.21810(17) 0.66172(9) 0.0440(8) Uani 1 1 d . . . . .
C58 C 0.1884(2) 0.46511(19) 0.72477(8) 0.0385(6) Uani 1 1 d . . . . .
C59 C 0.2691(2) 0.77382(18) 0.60267(8) 0.0402(7) Uani 1 1 d . . . . .
C60 C 0.3314(2) 0.46372(17) 0.76259(7) 0.0355(6) Uani 1 1 d . . . . .
H60 H 0.3799 0.4634 0.7750 0.043 Uiso 1 1 calc R . . . .
C61 C 0.4180(2) 0.82438(18) 0.59615(9) 0.0425(7) Uani 1 1 d . . . . .
C62 C 0.3668(2) 0.27180(16) 0.71208(8) 0.0402(7) Uani 1 1 d . . . . .
C63 C 0.3990(2) 0.22793(19) 0.54181(9) 0.0436(7) Uani 1 1 d . . . . .
C64 C 0.2238(2) 0.40058(17) 0.73490(8) 0.0387(7) Uani 1 1 d . . . . .
C65 C 0.1865(2) 0.76911(18) 0.59620(8) 0.0396(7) Uani 1 1 d . . . . .
C66 C 0.4221(2) 0.25366(16) 0.68809(8) 0.0399(7) Uani 1 1 d . . . . .
C67 C 0.3306(2) 0.15249(18) 0.61329(9) 0.0428(7) Uani 1 1 d . . . . .
C68 C 0.2950(2) 0.39850(17) 0.75407(8) 0.0398(7) Uani 1 1 d . . . . .
C69 C 0.5871(2) 0.29799(18) 0.64517(8) 0.0398(7) Uani 1 1 d . . . . .
H69A H 0.5417 0.3332 0.6433 0.048 Uiso 1 1 calc R . . . .
H69B H 0.5929 0.2741 0.6257 0.048 Uiso 1 1 calc R . . . .
C70 C 0.6871(2) 0.6338(2) 0.52228(9) 0.0454(8) Uani 1 1 d . . . . .
C71 C 0.6372(2) 0.32474(17) 0.71709(8) 0.0388(7) Uani 1 1 d . . . . .
H71 H 0.6682 0.2882 0.7055 0.047 Uiso 1 1 calc R . . . .
C72 C 0.2286(2) 0.62555(18) 0.69978(8) 0.0393(7) Uani 1 1 d . . . . .
H72A H 0.1849 0.6482 0.6873 0.047 Uiso 1 1 calc R . . . .
H72B H 0.2568 0.5896 0.6875 0.047 Uiso 1 1 calc R . . . .
C73 C 0.0626(2) 0.4619(2) 0.68535(8) 0.0447(7) Uani 1 1 d . . . . .
C74 C 0.3900(2) 0.2798(2) 0.52616(9) 0.0459(8) Uani 1 1 d . . . . .
C75 C 0.3803(2) 0.3450(2) 0.50768(9) 0.0476(8) Uani 1 1 d . . . . .
C76 C 0.3694(2) 0.16137(18) 0.58722(9) 0.0433(7) Uani 1 1 d . . . . .
C77 C 0.5385(2) 0.5756(2) 0.52177(8) 0.0434(7) Uani 1 1 d . . . . .
C78 C 0.1278(2) 0.6686(2) 0.55996(9) 0.0459(8) Uani 1 1 d . . . . .
C79 C 0.1185(2) 0.46476(19) 0.70418(8) 0.0414(7) Uani 1 1 d . . . . .
C80 C 0.2213(2) 0.30235(19) 0.70088(9) 0.0468(8) Uani 1 1 d . . . . .
H80A H 0.2493 0.3373 0.6880 0.056 Uiso 1 1 calc R . . . .
H80B H 0.1763 0.2797 0.6890 0.056 Uiso 1 1 calc R . . . .
C81 C 0.3752(2) 0.74054(17) 0.63860(8) 0.0400(7) Uani 1 1 d . . . . .
C82 C 0.1557(2) 0.7146(2) 0.57623(8) 0.0425(7) Uani 1 1 d . . . . .
C83 C 0.1200(2) 0.81898(19) 0.61114(9) 0.0440(7) Uani 1 1 d . . . . .
C84 C 0.4848(2) 0.11461(19) 0.55334(8) 0.0424(7) Uani 1 1 d . . . . .
C85 C 0.8244(2) 0.3940(2) 0.55408(9) 0.0458(8) Uani 1 1 d . . . . .
H85A H 0.8518 0.4363 0.5465 0.069 Uiso 1 1 calc GR . . . .
H85B H 0.8518 0.3527 0.5456 0.069 Uiso 1 1 calc GR . . . .
H85C H 0.8291 0.3926 0.5758 0.069 Uiso 1 1 calc GR . . . .
C86 C -0.0018(2) 0.4574(2) 0.66208(8) 0.0459(8) Uani 1 1 d . . . . .
C87 C 0.0956(3) 0.6094(2) 0.54064(9) 0.0508(9) Uani 1 1 d . . . . .
C88 C -0.0540(2) 0.5239(2) 0.65443(9) 0.0479(8) Uani 1 1 d . . . . .
C89 C 0.2535(3) 0.1031(2) 0.61884(10) 0.0500(9) Uani 1 1 d . . . . .
C90 C 0.4644(2) 0.5828(2) 0.51563(9) 0.0478(8) Uani 1 1 d . . . . .
C91 C -0.0131(2) 0.3948(2) 0.64894(9) 0.0510(9) Uani 1 1 d . . . . .
C92 C 0.1647(3) 0.8748(2) 0.63089(10) 0.0554(9) Uani 1 1 d . . . . .
H92A H 0.1958 0.8514 0.6469 0.083 Uiso 1 1 calc GR . . . .
H92B H 0.1224 0.9061 0.6396 0.083 Uiso 1 1 calc GR . . . .
H92C H 0.2038 0.9020 0.6186 0.083 Uiso 1 1 calc GR . . . .
C93 C 0.3732(2) 0.5969(2) 0.50735(10) 0.0503(8) Uani 1 1 d . . . . .
C94 C -0.0215(2) 0.3336(2) 0.63504(10) 0.0499(9) Uani 1 1 d . . . . .
C95 C 0.1311(3) 0.3186(2) 0.55942(9) 0.0505(8) Uani 1 1 d . . . . .
C96 C 0.0759(2) 0.3156(2) 0.58683(10) 0.0514(9) Uani 1 1 d . . . . .
C97 C 0.6851(2) 0.3269(2) 0.55618(11) 0.0512(9) Uani 1 1 d . . . . .
H97A H 0.6903 0.3238 0.5779 0.077 Uiso 1 1 calc GR . . . .
H97B H 0.7119 0.2861 0.5470 0.077 Uiso 1 1 calc GR . . . .
H97C H 0.6254 0.3281 0.5507 0.077 Uiso 1 1 calc GR . . . .
C98 C 0.5700(2) 0.1557(2) 0.54940(9) 0.0487(8) Uani 1 1 d . . . . .
H98A H 0.5616 0.1946 0.5355 0.073 Uiso 1 1 calc GR . . . .
H98B H 0.6131 0.1241 0.5415 0.073 Uiso 1 1 calc GR . . . .
H98C H 0.5884 0.1739 0.5687 0.073 Uiso 1 1 calc GR . . . .
C99 C -0.0848(2) 0.2751(2) 0.64605(11) 0.0531(9) Uani 1 1 d . . . . .
C100 C 0.4501(3) 0.8805(2) 0.61895(10) 0.0503(9) Uani 1 1 d . . . . .
H10C H 0.4033 0.9111 0.6247 0.075 Uiso 1 1 calc GR . . . .
H10D H 0.4947 0.9085 0.6097 0.075 Uiso 1 1 calc GR . . . .
H10E H 0.4723 0.8571 0.6367 0.075 Uiso 1 1 calc GR . . . .
C101 C 0.0305(2) 0.3215(2) 0.60876(10) 0.0502(9) Uani 1 1 d . . . . .
C102 C 0.4924(3) 0.7768(2) 0.58667(11) 0.0542(9) Uani 1 1 d . . . . .
H10F H 0.5163 0.7540 0.6043 0.081 Uiso 1 1 calc GR . . . .
H10G H 0.5359 0.8051 0.5770 0.081 Uiso 1 1 calc GR . . . .
H10H H 0.4721 0.7411 0.5728 0.081 Uiso 1 1 calc GR . . . .
C103 C 0.7221(3) 0.4000(2) 0.51043(9) 0.0517(9) Uani 1 1 d . . . . .
H10I H 0.6627 0.4041 0.5047 0.077 Uiso 1 1 calc GR . . . .
H10J H 0.7462 0.3580 0.5013 0.077 Uiso 1 1 calc GR . . . .
H10K H 0.7529 0.4413 0.5035 0.077 Uiso 1 1 calc GR . . . .
C104 C 0.0084(3) 0.5856(3) 0.64766(12) 0.0611(11) Uani 1 1 d . . . . .
H10L H 0.0430 0.5948 0.6653 0.092 Uiso 1 1 calc GR . . . .
H10M H -0.0238 0.6276 0.6426 0.092 Uiso 1 1 calc GR . . . .
H10N H 0.0448 0.5728 0.6309 0.092 Uiso 1 1 calc GR . . . .
C105 C 0.2802(3) 0.0480(2) 0.64285(11) 0.0580(10) Uani 1 1 d . . . . .
H10O H 0.3341 0.0270 0.6372 0.087 Uiso 1 1 calc GR . . . .
H10P H 0.2371 0.0114 0.6442 0.087 Uiso 1 1 calc GR . . . .
H10Q H 0.2860 0.0711 0.6622 0.087 Uiso 1 1 calc GR . . . .
C106 C -0.1103(2) 0.5415(3) 0.68188(10) 0.0551(9) Uani 1 1 d . . . . .
H10R H -0.1480 0.5020 0.6860 0.083 Uiso 1 1 calc GR . . . .
H10S H -0.1439 0.5833 0.6776 0.083 Uiso 1 1 calc GR . . . .
H10T H -0.0746 0.5501 0.6993 0.083 Uiso 1 1 calc GR . . . .
C107 C 0.4956(3) 0.0590(2) 0.57834(10) 0.0538(9) Uani 1 1 d . . . . .
H10U H 0.5103 0.0823 0.5971 0.081 Uiso 1 1 calc GR . . . .
H10V H 0.5405 0.0263 0.5728 0.081 Uiso 1 1 calc GR . . . .
H10W H 0.4427 0.0333 0.5809 0.081 Uiso 1 1 calc GR . . . .
C108 C 0.7798(3) 0.6178(2) 0.53111(10) 0.0542(9) Uani 1 1 d . . . . .
H10X H 0.7824 0.6062 0.5523 0.081 Uiso 1 1 calc GR . . . .
H10Y H 0.8148 0.6590 0.5272 0.081 Uiso 1 1 calc GR . . . .
H H 0.8005 0.5782 0.5194 0.081 Uiso 1 1 calc GR . . . .
C109 C 0.3802(3) 0.8620(2) 0.56837(10) 0.0527(9) Uani 1 1 d . . . . .
H10Z H 0.3556 0.8272 0.5549 0.079 Uiso 1 1 calc GR . . . .
HA H 0.4248 0.8876 0.5580 0.079 Uiso 1 1 calc GR . . . .
HB H 0.3364 0.8948 0.5748 0.079 Uiso 1 1 calc GR . . . .
C110 C 0.6823(3) 0.6472(3) 0.48794(10) 0.0611(11) Uani 1 1 d . . . . .
H11C H 0.7014 0.6054 0.4773 0.092 Uiso 1 1 calc GR . . . .
H11D H 0.7185 0.6869 0.4827 0.092 Uiso 1 1 calc GR . . . .
H11E H 0.6241 0.6578 0.4823 0.092 Uiso 1 1 calc GR . . . .
C111 C 0.6548(3) 0.6995(2) 0.53952(11) 0.0562(9) Uani 1 1 d . . . . .
H11F H 0.5969 0.7099 0.5335 0.084 Uiso 1 1 calc GR . . . .
H11G H 0.6910 0.7396 0.5349 0.084 Uiso 1 1 calc GR . . . .
H11H H 0.6564 0.6903 0.5610 0.084 Uiso 1 1 calc GR . . . .
C112 C 0.0679(3) 0.8570(2) 0.58630(10) 0.0550(9) Uani 1 1 d . . . . .
H11I H 0.1057 0.8858 0.5742 0.083 Uiso 1 1 calc GR . . . .
H11J H 0.0251 0.8868 0.5956 0.083 Uiso 1 1 calc GR . . . .
H11K H 0.0404 0.8221 0.5736 0.083 Uiso 1 1 calc GR . . . .
C113 C 0.4579(3) 0.0771(2) 0.52402(10) 0.0519(9) Uani 1 1 d . . . . .
H11L H 0.4065 0.0500 0.5276 0.078 Uiso 1 1 calc GR . . . .
H11M H 0.5030 0.0456 0.5175 0.078 Uiso 1 1 calc GR . . . .
H11N H 0.4473 0.1120 0.5085 0.078 Uiso 1 1 calc GR . . . .
C114 C 0.2284(3) 0.0653(2) 0.58953(11) 0.0582(10) Uani 1 1 d . . . . .
H11O H 0.2159 0.1001 0.5741 0.087 Uiso 1 1 calc GR . . . .
H11P H 0.1785 0.0363 0.5931 0.087 Uiso 1 1 calc GR . . . .
H11Q H 0.2751 0.0356 0.5829 0.087 Uiso 1 1 calc GR . . . .
C115 C -0.1107(3) 0.5102(3) 0.62686(10) 0.0595(10) Uani 1 1 d . . . . .
H11R H -0.0757 0.4949 0.6101 0.089 Uiso 1 1 calc GR . . . .
H11S H -0.1404 0.5533 0.6215 0.089 Uiso 1 1 calc GR . . . .
H11T H -0.1518 0.4736 0.6316 0.089 Uiso 1 1 calc GR . . . .
C116 C -0.1537(3) 0.2662(3) 0.62127(11) 0.0595(10) Uani 1 1 d . . . . .
H11U H -0.1834 0.3106 0.6185 0.089 Uiso 1 1 calc GR . . . .
H11V H -0.1939 0.2301 0.6274 0.089 Uiso 1 1 calc GR . . . .
H11W H -0.1268 0.2524 0.6025 0.089 Uiso 1 1 calc GR . . . .
C117 C 0.1787(3) 0.1476(2) 0.63090(12) 0.0593(10) Uani 1 1 d . . . . .
H11X H 0.1965 0.1727 0.6489 0.089 Uiso 1 1 calc GR . . . .
H11Y H 0.1313 0.1168 0.6358 0.089 Uiso 1 1 calc GR . . . .
HC H 0.1612 0.1813 0.6157 0.089 Uiso 1 1 calc GR . . . .
C118 C 0.0611(3) 0.7739(2) 0.63109(10) 0.0565(10) Uani 1 1 d . . . . .
H11Z H 0.0270 0.7430 0.6185 0.085 Uiso 1 1 calc GR . . . .
HD H 0.0239 0.8046 0.6426 0.085 Uiso 1 1 calc GR . . . .
HE H 0.0951 0.7456 0.6447 0.085 Uiso 1 1 calc GR . . . .
C119 C -0.1264(3) 0.2962(3) 0.67553(11) 0.0610(11) Uani 1 1 d . . . . .
H11 H -0.0830 0.3022 0.6908 0.092 Uiso 1 1 calc GR . . . .
HF H -0.1659 0.2596 0.6817 0.092 Uiso 1 1 calc GR . . . .
HG H -0.1569 0.3403 0.6728 0.092 Uiso 1 1 calc GR . . . .
C120 C 0.4672(3) 0.3804(2) 0.50302(12) 0.0610(11) Uani 1 1 d . . . . .
H12C H 0.4601 0.4229 0.4911 0.091 Uiso 1 1 calc GR . . . .
H12D H 0.5049 0.3480 0.4926 0.091 Uiso 1 1 calc GR . . . .
H12E H 0.4915 0.3925 0.5224 0.091 Uiso 1 1 calc GR . . . .
C121 C 0.0121(3) 0.5802(3) 0.55402(11) 0.0627(11) Uani 1 1 d . . . . .
H12F H -0.0134 0.5473 0.5399 0.094 Uiso 1 1 calc GR . . . .
H12G H -0.0270 0.6189 0.5577 0.094 Uiso 1 1 calc GR . . . .
H12H H 0.0242 0.5561 0.5728 0.094 Uiso 1 1 calc GR . . . .
C122 C 0.0828(4) 0.6332(3) 0.50853(11) 0.0679(12) Uani 1 1 d . . . . .
H12I H 0.1363 0.6503 0.5005 0.102 Uiso 1 1 calc GR . . . .
H12J H 0.0409 0.6709 0.5080 0.102 Uiso 1 1 calc GR . . . .
H12K H 0.0628 0.5938 0.4965 0.102 Uiso 1 1 calc GR . . . .
C123 C 0.3652(3) 0.5966(4) 0.47303(13) 0.0890(19) Uani 1 1 d . . . . .
H12L H 0.3904 0.5537 0.4651 0.133 Uiso 1 1 calc GR . . . .
H12M H 0.3946 0.6373 0.4648 0.133 Uiso 1 1 calc GR . . . .
H12N H 0.3056 0.5985 0.4675 0.133 Uiso 1 1 calc GR . . . .
C124 C 0.3345(5) 0.3291(3) 0.47800(13) 0.0787(15) Uani 1 1 d . . . . .
H12O H 0.2798 0.3074 0.4822 0.118 Uiso 1 1 calc GR . . . .
H12P H 0.3688 0.2971 0.4660 0.118 Uiso 1 1 calc GR . . . .
H12Q H 0.3258 0.3727 0.4670 0.118 Uiso 1 1 calc GR . . . .
C125 C 0.1596(4) 0.2444(3) 0.54969(14) 0.0743(14) Uani 1 1 d . . . . .
H12R H 0.1932 0.2478 0.5314 0.111 Uiso 1 1 calc GR . . . .
H12S H 0.1099 0.2153 0.5460 0.111 Uiso 1 1 calc GR . . . .
H12T H 0.1936 0.2233 0.5655 0.111 Uiso 1 1 calc GR . . . .
C126 C 0.3455(3) 0.6661(3) 0.52129(15) 0.0720(14) Uani 1 1 d . . . . .
H12U H 0.2869 0.6758 0.5158 0.108 Uiso 1 1 calc GR . . . .
H12V H 0.3817 0.7039 0.5140 0.108 Uiso 1 1 calc GR . . . .
H12W H 0.3502 0.6630 0.5430 0.108 Uiso 1 1 calc GR . . . .
C127 C -0.0352(3) 0.2055(3) 0.64999(17) 0.0791(15) Uani 1 1 d . . . . .
H12X H -0.0036 0.1954 0.6317 0.119 Uiso 1 1 calc GR . . . .
H12Y H -0.0748 0.1674 0.6540 0.119 Uiso 1 1 calc GR . . . .
HH H 0.0040 0.2100 0.6667 0.119 Uiso 1 1 calc GR . . . .
C128 C 0.0836(4) 0.3571(4) 0.53501(12) 0.0837(17) Uani 1 1 d . . . . .
H12Z H 0.0615 0.4012 0.5429 0.126 Uiso 1 1 calc GR . . . .
HI H 0.0368 0.3281 0.5280 0.126 Uiso 1 1 calc GR . . . .
HJ H 0.1218 0.3669 0.5184 0.126 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.36046(11) 0.45774(14) 0.65751(4) 0.0771(6) Uani 0.689(4) 1 d . U P C
1
Cl2C Cl 0.38720(14) 0.57987(9) 0.60475(5) 0.0789(7) Uani 0.689(4) 1 d . U P C 1
O1C O 0.1777(2) 0.48469(19) 0.59503(8) 0.0423(8) Uani 0.689(4) 1 d D U P C 1
H1CA H 0.1763 0.4425 0.5900 0.063 Uiso 0.689(4) 1 calc GR . P C 1
C1C C 0.2236(3) 0.4918(4) 0.62343(10) 0.0620(16) Uani 0.689(4) 1 d D U P C 1
H1CB H 0.1913 0.4691 0.6396 0.074 Uiso 0.689(4) 1 calc R . P C 1
H1CC H 0.2305 0.5418 0.6284 0.074 Uiso 0.689(4) 1 calc R . P C 1
C2C C 0.3114(4) 0.4566(4) 0.62038(14) 0.0618(15) Uani 0.689(4) 1 d . U P C 1
H2C H 0.3020 0.4065 0.6148 0.074 Uiso 0.689(4) 1 calc R . P C 1
C3C C 0.3665(4) 0.4887(3) 0.59687(14) 0.0553(14) Uani 0.689(4) 1 d . U P C 1
H3C H 0.3365 0.4856 0.5773 0.066 Uiso 0.689(4) 1 calc R . P C 1
C3A C 0.2521(6) 0.3246(6) 0.8744(2) 0.078(3) Uani 0.535(9) 1 d D U P A 2
H3AA H 0.2740 0.3359 0.8945 0.093 Uiso 0.535(9) 1 calc R . P A 2
H3AB H 0.2088 0.3601 0.8695 0.093 Uiso 0.535(9) 1 calc R . P A 2
C4A C 0.3251(5) 0.3319(5) 0.85187(13) 0.060(2) Uani 0.535(9) 1 d D U P A 2
H4AA H 0.3570 0.3746 0.8573 0.072 Uiso 0.535(9) 1 calc R . P A 2
H4AB H 0.3634 0.2917 0.8550 0.072 Uiso 0.535(9) 1 calc R . P A 2
C2A C 0.2086(11) 0.2524(7) 0.8760(3) 0.088(5) Uani 0.535(9) 1 d D U P A 2
H2AA H 0.2523 0.2155 0.8764 0.106 Uiso 0.535(9) 1 calc R . P A 2
H2AB H 0.1745 0.2456 0.8578 0.106 Uiso 0.535(9) 1 calc R . P A 2
C1A C 0.1508(11) 0.2439(11) 0.9036(3) 0.072(4) Uani 0.535(9) 1 d D U P A 2
H1AA H 0.1107 0.2828 0.9044 0.108 Uiso 0.535(9) 1 calc GR . P A 2
H1AB H 0.1853 0.2441 0.9217 0.108 Uiso 0.535(9) 1 calc GR . P A 2
H1AC H 0.1201 0.1997 0.9022 0.108 Uiso 0.535(9) 1 calc GR . P A 2
C7A C 0.1612(6) 0.5180(9) 0.90081(19) 0.155(5) Uani 0.836(10) 1 d D U P B 2
H7AA H 0.1228 0.4781 0.8990 0.232 Uiso 0.836(10) 1 calc R . P B 2
H7AB H 0.1907 0.5156 0.9200 0.232 Uiso 0.836(10) 1 calc R . P B 2
H7AC H 0.1290 0.5616 0.8997 0.232 Uiso 0.836(10) 1 calc R . P B 2
C8A C 0.2268(5) 0.5158(5) 0.87494(16) 0.109(3) Uani 0.836(10) 1 d D U P B 2
H8AA H 0.2582 0.4711 0.8759 0.131 Uiso 0.836(10) 1 calc R . P B 2
H8AB H 0.1966 0.5172 0.8557 0.131 Uiso 0.836(10) 1 calc R . P B 2
C4C C 0.4554(4) 0.4503(4) 0.59367(14) 0.0614(17) Uani 0.689(4) 1 d . U P . .
H4CA H 0.4806 0.4622 0.5744 0.092 Uiso 0.689(4) 1 calc GR . P C .
H4CB H 0.4473 0.3996 0.5949 0.092 Uiso 0.689(4) 1 calc GR . P C .
H4CC H 0.4929 0.4656 0.6097 0.092 Uiso 0.689(4) 1 calc GR . P C .
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
-1 0 28 0.0144
1 0 -28 0.0150
-10 -3 -2 0.0490
10 -2 2 0.0559
-2 -12 0 0.0797
3 10 -15 0.0814
-3 11 6 0.0709
1 -9 -18 0.0638
0 -9 19 0.0632
0 9 -18 0.0635
5 -8 15 0.0657
6 0 22 0.0416
-2 12 -5 0.0715
10 0 -4 0.0507
1 -12 1 0.0774
10 0 5 0.0489
6 -10 3 0.0718
-6 -10 3 0.0739
-8 -3 -18 0.0409
-2 4 -26 0.0383
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
C95 O1 H1 109.5 . . ?
C75 O2 H2 109.5 . . ?
C93 O3 H3 109.5 . . ?
C87 O4 H4 109.5 . . ?
C33 O5 C56 117.1(2) . . ?
C31 O6 C56 115.5(2) . . ?
C26 O7 C69 116.0(2) . . ?
C47 O8 C69 117.0(2) . . ?
C62 O9 C80 117.1(3) . . ?
C64 O10 C80 115.6(3) . . ?
C43 O11 C72 115.6(2) . . ?
C34 O12 C72 117.2(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 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.8(11) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C2 C3 C4 116.4(9) . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.4(7) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5AA 108.1 . . ?
C4 C5 H5AB 108.1 . . ?
C4 C5 C6 116.9(5) . . ?
H5AA C5 H5AB 107.3 . . ?
H5BC C5 H5BD 106.4 . . ?
C6 C5 H5AA 108.1 . . ?
C6 C5 H5AB 108.1 . . ?
C6 C5 H5BC 106.2 . . ?
C6 C5 H5BD 106.2 . . ?
C4A C5 H5BC 106.2 . . ?
C4A C5 H5BD 106.2 . . ?
C4A C5 C6 124.6(5) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C44 113.9(4) . . ?
H6A C6 H6B 107.7 . . ?
C44 C6 H6A 108.8 . . ?
C44 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 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.3(16) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9AA 106.9 . . ?
C8 C9 H9AB 106.9 . . ?
H9AA C9 H9AB 106.7 . . ?
H9BC C9 H9BD 107.7 . . ?
C10 C9 C8 121.7(12) . . ?
C10 C9 H9AA 106.9 . . ?
C10 C9 H9AB 106.9 . . ?
C10 C9 H9BC 108.9 . . ?
C10 C9 H9BD 108.9 . . ?
C10 C9 C8A 113.3(4) . . ?
C8A C9 H9BC 108.9 . . ?
C8A C9 H9BD 108.9 . . ?
C9 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C9 C10 C11 115.7(4) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.3(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C42 C12 C11 113.2(3) . . ?
C42 C12 H12A 108.9 . . ?
C42 C12 H12B 108.9 . . ?
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 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.4(5) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.8(4) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.9(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.6(3) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C71 112.6(3) . . ?
H18A C18 H18B 107.8 . . ?
C71 C18 H18A 109.1 . . ?
C71 C18 H18B 109.1 . . ?
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 112.8(4) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C20 C21 C22 114.9(4) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.2(3) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C22 C23 C24 116.0(3) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C32 111.3(3) . . ?
H24A C24 H24B 108.0 . . ?
C32 C24 H24A 109.4 . . ?
C32 C24 H24B 109.4 . . ?
C37 C25 C27 178.9(3) . . ?
O7 C26 C30 121.4(3) . . ?
O7 C26 C40 117.3(3) . . ?
C30 C26 C40 121.3(3) . . ?
C25 C27 C54 118.0(3) . . ?
C52 C27 C25 118.6(3) . . ?
C52 C27 C54 123.4(3) . . ?
C29 C28 C31 117.7(3) . . ?
C29 C28 C32 122.1(3) . . ?
C31 C28 C32 120.1(3) . . ?
C28 C29 H29 118.3 . . ?
C28 C29 C30 123.3(3) . . ?
C30 C29 H29 118.3 . . ?
C26 C30 C29 117.4(3) . . ?
C26 C30 C71 120.5(3) . . ?
C29 C30 C71 122.0(3) . . ?
O6 C31 C28 120.9(3) . . ?
O6 C31 C40 117.7(3) . . ?
C40 C31 C28 121.4(3) . . ?
C24 C32 H32 107.2 . . ?
C28 C32 C24 113.6(3) . . ?
C28 C32 H32 107.2 . . ?
C28 C32 C36 107.2(2) . . ?
C36 C32 C24 114.0(3) . . ?
C36 C32 H32 107.2 . . ?
O5 C33 C35 117.2(3) . . ?
O5 C33 C36 121.3(3) . . ?
C36 C33 C35 121.4(3) . . ?
O12 C34 C35 116.7(3) . . ?
O12 C34 C39 121.0(3) . . ?
C39 C34 C35 122.2(3) . . ?
C33 C35 C49 120.5(3) . . ?
C34 C35 C33 118.2(3) . . ?
C34 C35 C49 121.4(3) . . ?
C33 C36 C32 119.5(3) . . ?
C41 C36 C32 122.5(3) . . ?
C41 C36 C33 118.0(3) . . ?
C25 C37 C40 178.8(3) . . ?
C43 C38 C42 120.5(3) . . ?
C43 C38 C60 117.7(3) . . ?
C60 C38 C42 121.7(3) . . ?
C34 C39 C41 117.4(3) . . ?
C34 C39 C42 120.2(3) . . ?
C41 C39 C42 122.3(3) . . ?
C26 C40 C37 120.4(3) . . ?
C31 C40 C26 118.9(3) . . ?
C31 C40 C37 120.8(3) . . ?
C36 C41 C39 122.8(3) . . ?
C36 C41 H41 118.6 . . ?
C39 C41 H41 118.6 . . ?
C12 C42 H42 106.9 . . ?
C38 C42 C12 113.5(3) . . ?
C38 C42 H42 106.9 . . ?
C39 C42 C12 114.1(3) . . ?
C39 C42 C38 108.2(3) . . ?
C39 C42 H42 106.9 . . ?
O11 C43 C58 116.7(3) . . ?
C38 C43 O11 121.3(3) . . ?
C38 C43 C58 122.0(3) . . ?
C6 C44 H44 106.7 . . ?
C45 C44 C6 114.8(3) . . ?
C45 C44 H44 106.7 . . ?
C68 C44 C6 113.5(3) . . ?
C68 C44 H44 106.7 . . ?
C68 C44 C45 107.8(3) . . ?
C46 C45 C44 122.3(3) . . ?
C62 C45 C44 119.5(3) . . ?
C62 C45 C46 118.2(3) . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C48 122.6(3) . . ?
C48 C46 H46 118.7 . . ?
O8 C47 C66 116.9(3) . . ?
C48 C47 O8 121.0(3) . . ?
C48 C47 C66 121.9(3) . . ?
C46 C48 C71 123.0(3) . . ?
C47 C48 C46 117.5(3) . . ?
C47 C48 C71 119.4(3) . . ?
C81 C49 C35 178.3(4) . . ?
C59 C50 C61 124.5(3) . . ?
C59 C50 C81 118.5(3) . . ?
C81 C50 C61 117.0(3) . . ?
C63 C51 C84 117.9(3) . . ?
C76 C51 C63 120.7(3) . . ?
C76 C51 C84 121.3(3) . . ?
C53 C52 C27 177.3(4) . . ?
C52 C53 C70 122.3(3) . . ?
C52 C53 C77 119.7(3) . . ?
C77 C53 C70 118.0(3) . . ?
C27 C54 C85 108.0(3) . . ?
C97 C54 C27 109.0(3) . . ?
C97 C54 C85 110.1(3) . . ?
C97 C54 C103 110.2(3) . . ?
C103 C54 C27 110.3(3) . . ?
C103 C54 C85 109.1(3) . . ?
C57 C55 C67 177.2(4) . . ?
O5 C56 O6 112.2(2) . . ?
O5 C56 H56A 109.2 . . ?
O5 C56 H56B 109.2 . . ?
O6 C56 H56A 109.2 . . ?
O6 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C55 C57 C66 179.0(4) . . ?
C43 C58 C79 121.8(3) . . ?
C64 C58 C43 118.1(3) . . ?
C64 C58 C79 120.1(3) . . ?
C50 C59 C65 174.8(4) . . ?
C38 C60 H60 118.6 . . ?
C68 C60 C38 122.9(3) . . ?
C68 C60 H60 118.6 . . ?
C50 C61 C100 108.4(3) . . ?
C50 C61 C109 110.4(3) . . ?
C102 C61 C50 109.1(3) . . ?
C102 C61 C100 109.5(3) . . ?
C102 C61 C109 110.2(3) . . ?
C109 C61 C100 109.3(3) . . ?
O9 C62 C45 121.6(3) . . ?
O9 C62 C66 117.1(3) . . ?
C45 C62 C66 121.2(3) . . ?
C74 C63 C51 176.0(4) . . ?
O10 C64 C58 117.7(3) . . ?
O10 C64 C68 120.3(3) . . ?
C68 C64 C58 122.0(3) . . ?
C59 C65 C82 120.5(3) . . ?
C59 C65 C83 121.4(3) . . ?
C82 C65 C83 118.0(3) . . ?
C47 C66 C57 120.4(3) . . ?
C62 C66 C47 118.5(3) . . ?
C62 C66 C57 121.0(3) . . ?
C55 C67 C89 116.7(3) . . ?
C76 C67 C55 117.9(3) . . ?
C76 C67 C89 125.3(3) . . ?
C60 C68 C44 122.3(3) . . ?
C64 C68 C44 120.2(3) . . ?
C64 C68 C60 117.4(3) . . ?
O7 C69 H69A 109.1 . . ?
O7 C69 H69B 109.1 . . ?
O8 C69 O7 112.6(3) . . ?
O8 C69 H69A 109.1 . . ?
O8 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C108 C70 C53 110.9(3) . . ?
C108 C70 C110 109.2(3) . . ?
C108 C70 C111 110.0(4) . . ?
C110 C70 C53 108.7(3) . . ?
C111 C70 C53 108.2(3) . . ?
C111 C70 C110 109.9(4) . . ?
C18 C71 H71 107.1 . . ?
C30 C71 C18 113.4(3) . . ?
C30 C71 H71 107.1 . . ?
C48 C71 C18 114.0(3) . . ?
C48 C71 C30 107.7(3) . . ?
C48 C71 H71 107.1 . . ?
O11 C72 O12 112.5(3) . . ?
O11 C72 H72A 109.1 . . ?
O11 C72 H72B 109.1 . . ?
O12 C72 H72A 109.1 . . ?
O12 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C79 C73 C86 177.8(4) . . ?
C63 C74 C75 178.1(4) . . ?
O2 C75 C74 107.2(3) . . ?
O2 C75 C120 106.8(3) . . ?
O2 C75 C124 108.5(4) . . ?
C74 C75 C120 110.1(3) . . ?
C74 C75 C124 111.1(3) . . ?
C124 C75 C120 112.8(4) . . ?
C67 C76 C51 175.5(4) . . ?
C90 C77 C53 176.7(4) . . ?
C82 C78 C87 177.5(4) . . ?
C73 C79 C58 175.5(4) . . ?
O9 C80 H80A 109.0 . . ?
O9 C80 H80B 109.0 . . ?
O10 C80 O9 112.8(3) . . ?
O10 C80 H80A 109.0 . . ?
O10 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C49 C81 C50 177.8(4) . . ?
C78 C82 C65 178.2(4) . . ?
C92 C83 C65 110.7(3) . . ?
C92 C83 C112 109.1(3) . . ?
C112 C83 C65 109.4(3) . . ?
C118 C83 C65 108.2(3) . . ?
C118 C83 C92 109.0(3) . . ?
C118 C83 C112 110.4(3) . . ?
C51 C84 C98 108.4(3) . . ?
C107 C84 C51 110.4(3) . . ?
C107 C84 C98 109.1(3) . . ?
C107 C84 C113 108.9(3) . . ?
C113 C84 C51 108.3(3) . . ?
C113 C84 C98 111.7(3) . . ?
C54 C85 H85A 109.5 . . ?
C54 C85 H85B 109.5 . . ?
C54 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C73 C86 C88 118.8(3) . . ?
C91 C86 C73 117.2(4) . . ?
C91 C86 C88 124.0(3) . . ?
O4 C87 C78 109.6(3) . . ?
O4 C87 C121 107.6(4) . . ?
O4 C87 C122 107.8(4) . . ?
C78 C87 C121 109.5(3) . . ?
C78 C87 C122 111.2(4) . . ?
C122 C87 C121 111.0(4) . . ?
C86 C88 C104 108.8(3) . . ?
C86 C88 C106 107.9(3) . . ?
C106 C88 C104 110.6(4) . . ?
C115 C88 C86 110.3(3) . . ?
C115 C88 C104 109.8(3) . . ?
C115 C88 C106 109.5(3) . . ?
C105 C89 C67 107.7(3) . . ?
C114 C89 C67 110.2(3) . . ?
C114 C89 C105 109.9(3) . . ?
C114 C89 C117 110.7(4) . . ?
C117 C89 C67 108.7(3) . . ?
C117 C89 C105 109.6(4) . . ?
C77 C90 C93 176.1(4) . . ?
C94 C91 C86 177.4(4) . . ?
C83 C92 H92A 109.5 . . ?
C83 C92 H92B 109.5 . . ?
C83 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O3 C93 C90 108.8(3) . . ?
O3 C93 C123 108.3(4) . . ?
O3 C93 C126 109.0(4) . . ?
C90 C93 C123 108.7(4) . . ?
C90 C93 C126 109.1(4) . . ?
C126 C93 C123 112.8(5) . . ?
C91 C94 C99 122.6(4) . . ?
C91 C94 C101 117.5(4) . . ?
C101 C94 C99 119.9(4) . . ?
O1 C95 C96 106.2(3) . . ?
O1 C95 C125 106.3(4) . . ?
O1 C95 C128 111.9(4) . . ?
C96 C95 C125 111.3(4) . . ?
C96 C95 C128 108.4(4) . . ?
C128 C95 C125 112.6(4) . . ?
C101 C96 C95 172.6(5) . . ?
C54 C97 H97A 109.5 . . ?
C54 C97 H97B 109.5 . . ?
C54 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C84 C98 H98A 109.5 . . ?
C84 C98 H98B 109.5 . . ?
C84 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C116 C99 C94 107.3(4) . . ?
C119 C99 C94 110.9(4) . . ?
C119 C99 C116 109.9(3) . . ?
C119 C99 C127 110.2(4) . . ?
C127 C99 C94 108.6(3) . . ?
C127 C99 C116 109.9(4) . . ?
C61 C100 H10C 109.5 . . ?
C61 C100 H10D 109.5 . . ?
C61 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C96 C101 C94 175.9(4) . . ?
C61 C102 H10F 109.5 . . ?
C61 C102 H10G 109.5 . . ?
C61 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C54 C103 H10I 109.5 . . ?
C54 C103 H10J 109.5 . . ?
C54 C103 H10K 109.5 . . ?
H10I C103 H10J 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C88 C104 H10L 109.5 . . ?
C88 C104 H10M 109.5 . . ?
C88 C104 H10N 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C89 C105 H10O 109.5 . . ?
C89 C105 H10P 109.5 . . ?
C89 C105 H10Q 109.5 . . ?
H10O C105 H10P 109.5 . . ?
H10O C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
C88 C106 H10R 109.5 . . ?
C88 C106 H10S 109.5 . . ?
C88 C106 H10T 109.5 . . ?
H10R C106 H10S 109.5 . . ?
H10R C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
C84 C107 H10U 109.5 . . ?
C84 C107 H10V 109.5 . . ?
C84 C107 H10W 109.5 . . ?
H10U C107 H10V 109.5 . . ?
H10U C107 H10W 109.5 . . ?
H10V C107 H10W 109.5 . . ?
C70 C108 H10X 109.5 . . ?
C70 C108 H10Y 109.5 . . ?
C70 C108 H 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
H10X C108 H 109.5 . . ?
H10Y C108 H 109.5 . . ?
C61 C109 H10Z 109.5 . . ?
C61 C109 HA 109.5 . . ?
C61 C109 HB 109.5 . . ?
H10Z C109 HA 109.5 . . ?
H10Z C109 HB 109.5 . . ?
HA C109 HB 109.5 . . ?
C70 C110 H11C 109.5 . . ?
C70 C110 H11D 109.5 . . ?
C70 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C70 C111 H11F 109.5 . . ?
C70 C111 H11G 109.5 . . ?
C70 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C83 C112 H11I 109.5 . . ?
C83 C112 H11J 109.5 . . ?
C83 C112 H11K 109.5 . . ?
H11I C112 H11J 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C84 C113 H11L 109.5 . . ?
C84 C113 H11M 109.5 . . ?
C84 C113 H11N 109.5 . . ?
H11L C113 H11M 109.5 . . ?
H11L C113 H11N 109.5 . . ?
H11M C113 H11N 109.5 . . ?
C89 C114 H11O 109.5 . . ?
C89 C114 H11P 109.5 . . ?
C89 C114 H11Q 109.5 . . ?
H11O C114 H11P 109.5 . . ?
H11O C114 H11Q 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
C88 C115 H11R 109.5 . . ?
C88 C115 H11S 109.5 . . ?
C88 C115 H11T 109.5 . . ?
H11R C115 H11S 109.5 . . ?
H11R C115 H11T 109.5 . . ?
H11S C115 H11T 109.5 . . ?
C99 C116 H11U 109.5 . . ?
C99 C116 H11V 109.5 . . ?
C99 C116 H11W 109.5 . . ?
H11U C116 H11V 109.5 . . ?
H11U C116 H11W 109.5 . . ?
H11V C116 H11W 109.5 . . ?
C89 C117 H11X 109.5 . . ?
C89 C117 H11Y 109.5 . . ?
C89 C117 HC 109.5 . . ?
H11X C117 H11Y 109.5 . . ?
H11X C117 HC 109.5 . . ?
H11Y C117 HC 109.5 . . ?
C83 C118 H11Z 109.5 . . ?
C83 C118 HD 109.5 . . ?
C83 C118 HE 109.5 . . ?
H11Z C118 HD 109.5 . . ?
H11Z C118 HE 109.5 . . ?
HD C118 HE 109.5 . . ?
C99 C119 H11 109.5 . . ?
C99 C119 HF 109.5 . . ?
C99 C119 HG 109.5 . . ?
H11 C119 HF 109.5 . . ?
H11 C119 HG 109.5 . . ?
HF C119 HG 109.5 . . ?
C75 C120 H12C 109.5 . . ?
C75 C120 H12D 109.5 . . ?
C75 C120 H12E 109.5 . . ?
H12C C120 H12D 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C87 C121 H12F 109.5 . . ?
C87 C121 H12G 109.5 . . ?
C87 C121 H12H 109.5 . . ?
H12F C121 H12G 109.5 . . ?
H12F C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C87 C122 H12I 109.5 . . ?
C87 C122 H12J 109.5 . . ?
C87 C122 H12K 109.5 . . ?
H12I C122 H12J 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C93 C123 H12L 109.5 . . ?
C93 C123 H12M 109.5 . . ?
C93 C123 H12N 109.5 . . ?
H12L C123 H12M 109.5 . . ?
H12L C123 H12N 109.5 . . ?
H12M C123 H12N 109.5 . . ?
C75 C124 H12O 109.5 . . ?
C75 C124 H12P 109.5 . . ?
C75 C124 H12Q 109.5 . . ?
H12O C124 H12P 109.5 . . ?
H12O C124 H12Q 109.5 . . ?
H12P C124 H12Q 109.5 . . ?
C95 C125 H12R 109.5 . . ?
C95 C125 H12S 109.5 . . ?
C95 C125 H12T 109.5 . . ?
H12R C125 H12S 109.5 . . ?
H12R C125 H12T 109.5 . . ?
H12S C125 H12T 109.5 . . ?
C93 C126 H12U 109.5 . . ?
C93 C126 H12V 109.5 . . ?
C93 C126 H12W 109.5 . . ?
H12U C126 H12V 109.5 . . ?
H12U C126 H12W 109.5 . . ?
H12V C126 H12W 109.5 . . ?
C99 C127 H12X 109.5 . . ?
C99 C127 H12Y 109.5 . . ?
C99 C127 HH 109.5 . . ?
H12X C127 H12Y 109.5 . . ?
H12X C127 HH 109.5 . . ?
H12Y C127 HH 109.5 . . ?
C95 C128 H12Z 109.5 . . ?
C95 C128 HI 109.5 . . ?
C95 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 H1CB 109.9 . . ?
O1C C1C H1CC 109.9 . . ?
O1C C1C C2C 109.1(4) . . ?
H1CB C1C H1CC 108.3 . . ?
C2C C1C H1CB 109.9 . . ?
C2C C1C H1CC 109.9 . . ?
Cl1C C2C H2C 107.6 . . ?
C1C C2C Cl1C 107.1(4) . . ?
C1C C2C H2C 107.6 . . ?
C3C C2C Cl1C 112.7(5) . . ?
C3C C2C C1C 114.0(6) . . ?
C3C C2C H2C 107.6 . . ?
Cl2C C3C H3C 108.4 . . ?
C2C C3C Cl2C 111.2(5) . . ?
C2C C3C H3C 108.4 . . ?
C2C C3C C4C 112.9(6) . . ?
C4C C3C Cl2C 107.5(5) . . ?
C4C C3C H3C 108.4 . . ?
H3AA C3A H3AB 107.3 . . ?
C4A C3A H3AA 108.2 . . ?
C4A C3A H3AB 108.2 . . ?
C2A C3A H3AA 108.2 . . ?
C2A C3A H3AB 108.2 . . ?
C2A C3A C4A 116.4(8) . . ?
C5 C4A C3A 119.9(7) . . ?
C5 C4A H4AA 107.3 . . ?
C5 C4A H4AB 107.3 . . ?
C3A C4A H4AA 107.3 . . ?
C3A C4A H4AB 107.3 . . ?
H4AA C4A H4AB 106.9 . . ?
C3A C2A H2AA 108.9 . . ?
C3A C2A H2AB 108.9 . . ?
C3A C2A C1A 113.1(10) . . ?
H2AA C2A H2AB 107.8 . . ?
C1A C2A H2AA 108.9 . . ?
C1A C2A H2AB 108.9 . . ?
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 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C8A C7A H7AC 109.5 . . ?
C9 C8A C7A 112.5(7) . . ?
C9 C8A H8AA 109.1 . . ?
C9 C8A H8AB 109.1 . . ?
C7A C8A H8AA 109.1 . . ?
C7A C8A H8AB 109.1 . . ?
H8AA C8A H8AB 107.8 . . ?
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 . . ?
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 C95 1.417(5) . ?
O2 H2 0.8200 . ?
O2 C75 1.447(5) . ?
O3 H3 0.8200 . ?
O3 C93 1.417(5) . ?
O4 H4 0.8200 . ?
O4 C87 1.440(5) . ?
O5 C33 1.383(4) . ?
O5 C56 1.418(4) . ?
O6 C31 1.387(4) . ?
O6 C56 1.418(4) . ?
O7 C26 1.382(4) . ?
O7 C69 1.413(4) . ?
O8 C47 1.391(4) . ?
O8 C69 1.411(4) . ?
O9 C62 1.383(4) . ?
O9 C80 1.414(5) . ?
O10 C64 1.391(4) . ?
O10 C80 1.412(5) . ?
O11 C43 1.391(4) . ?
O11 C72 1.409(4) . ?
O12 C34 1.386(4) . ?
O12 C72 1.414(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.521(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.509(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.471(6) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.491(6) . ?
C5 C4A 1.453(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C44 1.529(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.521(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(7) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.495(6) . ?
C9 C8A 1.505(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.529(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C42 1.527(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.529(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C71 1.545(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.537(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.503(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.541(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.508(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.530(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C32 1.532(4) . ?
C25 C27 1.429(4) . ?
C25 C37 1.211(4) . ?
C26 C30 1.394(5) . ?
C26 C40 1.408(4) . ?
C27 C52 1.319(5) . ?
C27 C54 1.533(5) . ?
C28 C29 1.382(4) . ?
C28 C31 1.402(4) . ?
C28 C32 1.524(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(5) . ?
C30 C71 1.527(4) . ?
C31 C40 1.393(4) . ?
C32 H32 0.9800 . ?
C32 C36 1.524(4) . ?
C33 C35 1.405(4) . ?
C33 C36 1.397(4) . ?
C34 C35 1.404(5) . ?
C34 C39 1.389(5) . ?
C35 C49 1.422(4) . ?
C36 C41 1.393(4) . ?
C37 C40 1.427(4) . ?
C38 C42 1.523(4) . ?
C38 C43 1.380(5) . ?
C38 C60 1.400(4) . ?
C39 C41 1.402(4) . ?
C39 C42 1.522(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9800 . ?
C43 C58 1.406(5) . ?
C44 H44 0.9800 . ?
C44 C45 1.521(5) . ?
C44 C68 1.520(5) . ?
C45 C46 1.399(5) . ?
C45 C62 1.392(5) . ?
C46 H46 0.9300 . ?
C46 C48 1.401(5) . ?
C47 C48 1.389(5) . ?
C47 C66 1.406(5) . ?
C48 C71 1.516(5) . ?
C49 C81 1.204(5) . ?
C50 C59 1.317(5) . ?
C50 C61 1.528(5) . ?
C50 C81 1.438(5) . ?
C51 C63 1.444(5) . ?
C51 C76 1.316(5) . ?
C51 C84 1.541(5) . ?
C52 C53 1.312(5) . ?
C53 C70 1.537(5) . ?
C53 C77 1.445(5) . ?
C54 C85 1.536(5) . ?
C54 C97 1.521(5) . ?
C54 C103 1.528(5) . ?
C55 C57 1.196(5) . ?
C55 C67 1.436(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C66 1.424(5) . ?
C58 C64 1.402(5) . ?
C58 C79 1.416(5) . ?
C59 C65 1.318(5) . ?
C60 H60 0.9300 . ?
C60 C68 1.398(5) . ?
C61 C100 1.537(5) . ?
C61 C102 1.520(5) . ?
C61 C109 1.529(5) . ?
C62 C66 1.403(5) . ?
C63 C74 1.199(5) . ?
C64 C68 1.393(5) . ?
C65 C82 1.430(5) . ?
C65 C83 1.541(5) . ?
C67 C76 1.306(5) . ?
C67 C89 1.535(5) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C108 1.523(5) . ?
C70 C110 1.533(5) . ?
C70 C111 1.532(6) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C79 1.202(5) . ?
C73 C86 1.434(5) . ?
C74 C75 1.475(6) . ?
C75 C120 1.520(6) . ?
C75 C124 1.517(6) . ?
C77 C90 1.192(5) . ?
C78 C82 1.202(5) . ?
C78 C87 1.485(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C83 C92 1.526(5) . ?
C83 C112 1.536(5) . ?
C83 C118 1.525(5) . ?
C84 C98 1.543(5) . ?
C84 C107 1.524(5) . ?
C84 C113 1.528(5) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C88 1.525(6) . ?
C86 C91 1.319(6) . ?
C87 C121 1.527(6) . ?
C87 C122 1.495(6) . ?
C88 C104 1.538(5) . ?
C88 C106 1.528(5) . ?
C88 C115 1.521(5) . ?
C89 C105 1.534(6) . ?
C89 C114 1.522(6) . ?
C89 C117 1.528(5) . ?
C90 C93 1.488(5) . ?
C91 C94 1.306(6) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C123 1.515(7) . ?
C93 C126 1.499(6) . ?
C94 C99 1.551(6) . ?
C94 C101 1.429(6) . ?
C95 C96 1.482(6) . ?
C95 C125 1.520(6) . ?
C95 C128 1.491(7) . ?
C96 C101 1.201(6) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C116 1.538(6) . ?
C99 C119 1.502(6) . ?
C99 C127 1.525(7) . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 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 1.803(7) . ?
Cl2C C3C 1.773(6) . ?
O1C H1CA 0.8200 . ?
O1C C1C 1.445(3) . ?
C1C H1CB 0.9700 . ?
C1C H1CC 0.9700 . ?
C1C C2C 1.524(8) . ?
C2C H2C 0.9800 . ?
C2C C3C 1.472(9) . ?
C3C H3C 0.9800 . ?
C3C C4C 1.565(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.515(6) . ?
C3A C2A 1.514(7) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.520(6) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A C8A 1.529(6) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
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
-1.0000 0.0000 27.9991 -0.0567 -0.9838 -0.0164
1.0000 -0.0000 -27.9991 0.0567 0.9838 0.0164
-10.0000 -3.0000 -1.9991 -1.0127 0.0307 -0.1411
10.0000 -2.0000 1.9985 0.9699 -0.0214 -0.2676
-2.0000 -12.0000 -0.0013 -0.2997 0.0134 -0.9604
3.0000 10.0000 -14.9985 0.3586 0.5194 0.8010
-3.0000 11.0000 6.0016 -0.1919 -0.2438 0.9241
1.0000 -9.0000 -18.0006 -0.0056 0.6508 -0.7288
-0.0000 -9.0000 18.9981 -0.0489 -0.6478 -0.7537
0.0000 9.0000 -17.9982 0.0504 0.6128 0.7528
5.0000 -8.0000 14.9978 0.4457 -0.4873 -0.7193
6.0000 0.0000 21.9985 0.6232 -0.7426 -0.0822
-2.0000 12.0000 -4.9980 -0.1013 0.1435 1.0061
10.0000 0.0000 -4.0011 0.9781 0.1847 -0.0984
1.0000 -12.0000 0.9983 -0.0030 -0.0081 -0.9921
10.0000 0.0000 4.9986 0.9915 -0.1300 -0.1070
6.0000 -10.0000 2.9979 0.5091 -0.0594 -0.8816
-6.0000 -10.0000 2.9993 -0.6717 -0.1132 -0.7589
-8.0000 -3.0000 -17.9988 -0.8398 0.5993 -0.1463
-2.0000 4.0000 -25.9983 -0.2012 0.8930 0.3721
