#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/42/4134291.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_4134291
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 Br2 O'
_chemical_formula_sum            'C132 H176 Br2 O13'
_chemical_formula_weight         2130.54
_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             2017-10-18
_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                   15.60580(10)
_cell_length_b                   18.73660(10)
_cell_length_c                   43.8709(3)
_cell_measurement_reflns_used    105389
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.1870
_cell_measurement_theta_min      3.4730
_cell_volume                     12827.84(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  '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 0.999
_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   -123.00 -36.00   0.50    1.10    --  -49.37 -46.00  99.00  174
  2  ω    -83.00   6.00   0.50    3.30    --  -70.00  38.00 -30.00  178
  3  ω    -62.00  25.00   0.50    1.10    --  -49.37  46.00-110.00  174
  4  ω    -73.00  17.00   0.50    1.10    --  -49.37  77.00  30.00  180
  5  ω    -94.00  -3.00   0.50    3.30    --  -70.00  77.00   0.00  182
  6  ω   -116.00 -78.00   0.50    1.10    --  -49.37 -77.00   0.00   76
  7  ω   -116.00 -78.00   0.50    1.10    --  -49.37 -77.00 -60.00   76
  8  ω   -116.00 -78.00   0.50    1.10    --  -49.37 -77.00-120.00   76
  9  ω   -116.00 -78.00   0.50    1.10    --  -49.37 -77.00-150.00   76
 10  ω   -140.00 -84.00   0.50    3.30    --  -70.00 -99.00-150.00  112
 11  ω   -137.00 -78.00   0.50    3.30    --  -70.00 -77.00 -60.00  118
 12  ω   -141.00 -75.00   0.50    3.30    --  -70.00-125.00  30.00  132
 13  ω   -116.00 -78.00   0.50    1.10    --  -49.37 -77.00 150.00   76
 14  ω     57.00 122.00   0.50    1.10    --   49.37-178.00  90.00  130
 15  ω     62.00 102.00   0.50    3.30    --  110.00 -99.00   0.00   80
 16  ω     73.00 121.00   0.50    3.30    --  110.00-125.00   0.00   96
 17  ω     60.00  86.00   0.50    3.30    --  110.00 -99.00  30.00   52
 18  ω     48.00  74.00   0.50    3.30    --  110.00 -57.00  60.00   52
 19  ω     95.00 123.00   0.50    3.30    --  110.00 -19.00  60.00   56
 20  ω    123.00 168.00   0.50    3.30    --  110.00  19.00  90.00   90
 21  ω    134.00 161.00   0.50    3.30    --  110.00  38.00 120.00   54
 22  ω     94.00 178.00   0.50    3.30    --  110.00  57.00   0.00  168
 23  ω    131.00 172.00   0.50    3.30    --  110.00  57.00 -60.00   82
 24  ω    113.00 138.00   0.50    3.30    --  110.00 125.00 -30.00   50
 25  ω     97.00 123.00   0.50    3.30    --  110.00  57.00 -60.00   52
 26  ω     95.00 176.00   0.50    3.30    --  110.00  57.00  30.00  162
 27  ω     98.00 171.00   0.50    3.30    --  110.00  57.00 120.00  146
 28  ω    101.00 178.00   0.50    3.30    --  110.00  57.00  60.00  154
 29  ω     96.00 123.00   0.50    3.30    --  110.00 -19.00   0.00   54
 30  ω     41.00 110.00   0.50    3.30    --  110.00 -97.00-117.00  138
 31  ω     94.00 123.00   0.50    3.30    --  110.00 -19.00-180.00   58
 32  ω     40.00 110.00   0.50    3.30    --  110.00 -99.00 -90.00  140
 33  ω     44.00 109.00   0.50    3.30    --  110.00 -99.00-180.00  130
 34  ω     47.00 119.00   0.50    3.30    --  110.00-125.00-180.00  144
 35  ω     38.00  84.00   0.50    3.30    --  110.00 -57.00-120.00   92
 36  ω     44.00  82.00   0.50    3.30    --  110.00 -57.00 -90.00   76
 37  ω     38.00  74.00   0.50    3.30    --  110.00 -57.00 -30.00   72
 38  ω     38.00  84.00   0.50    3.30    --  110.00 -57.00   0.00   92
 39  ω     43.00  69.00   0.50    3.30    --  110.00-125.00   0.00   52
 40  ω     39.00 108.00   0.50    3.30    --  110.00-125.00 120.00  138
 41  ω     38.00  84.00   0.50    3.30    --  110.00 -57.00 150.00   92
 42  ω     44.00  73.00   0.50    3.30    --  110.00 -99.00-150.00   58
;
_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      0.0699105000
_diffrn_orient_matrix_UB_12      -0.0467838000
_diffrn_orient_matrix_UB_13      -0.0147092000
_diffrn_orient_matrix_UB_21      0.0531379000
_diffrn_orient_matrix_UB_22      0.0042354000
_diffrn_orient_matrix_UB_23      0.0295378000
_diffrn_orient_matrix_UB_31      -0.0450776000
_diffrn_orient_matrix_UB_32      -0.0674929000
_diffrn_orient_matrix_UB_33      0.0120108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            210855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.808
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_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    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.766
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 10633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         27662
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1989P)²+6.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2481
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                25334
_reflns_number_total             27662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CCDC-1914841.cif
_cod_data_source_block           d160815_44_24
_cod_depositor_comments
'Adding full bibliography for 4134283--4134298.cif.'
_cod_database_code               4134291
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C132H176Br2O13
_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 99.96
_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
 C6-C5 \\sim C6-C5A \\sim C5-C4 \\sim C5A-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-C5A \\sim
C4-C6 \\sim C4A-C6
 with sigma of 0.02
 C2C-C1B \\sim C2B-C1B
 with sigma of 0.02
 C4C-C3C \\sim C4B-C3B
 with sigma of 0.02
 Br2B-C3C \\sim Br2B-C3B
 with sigma of 0.02
 Br1B-C2B \\sim Br1B-C2C
 with sigma of 0.02
 C3C-C2C \\sim C3B-C2B
 with sigma of 0.02
 C9-C8A \\sim C9-C8 \\sim C8A-C7A \\sim C8-C7 \\sim C9-C10 \\sim C11-C10
 with sigma of 0.02
 C7A-C9 \\sim C7-C9 \\sim C8A-C10 \\sim C8-C10
 with sigma of 0.02
3. Rigid bond restraints
 C6, C1, C2, C3, C4, C5, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C10, C11, C7, C8, 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(C4B) = Uanis(C4C)
5. Rigid body (RIGU) restrains
 C6, C1, C2, C3, C4, C5, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Br1B, Br2B, O1B, C1B, C2B, C3B, C4B, C2C, C3C, C4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C11, C7, C8, C7A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H6BC)=Sof(H6BD)=Sof(H9BC)=Sof(H9BD)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(H9AA)=Sof(H9AB)=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(C5)=Sof(H5A)=Sof(H5B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=FVAR(1)
 Sof(H1BD)=Sof(H1BE)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C4C)=Sof(H4CA)=
 Sof(H4CB)=Sof(H4CC)=1-FVAR(2)
 Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(C3B)=Sof(H3BA)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=Sof(H4BC)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C39(H39), C45(H45), C57(H57), C58(H58), C2B(H2BA), C3B(H3BA), C2C(H2C),
 C3C(H3C)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6AA,H6AB), C6(H6BC,H6BD), C9(H9BC,H9BD), C9(H9AA,H9AB), 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), C54(H54A,H54B), C61(H61A,H61B),
 C73(H73A,H73B), C80(H80A,H80B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,
 H5B), C8(H8A,H8B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C8A(H8AA,H8AB), C1B(H1BB,H1BC), C1B(H1BD,H1BE)
7.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
7.d Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C46(H46), C50(H50)
7.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C91(H91A,H91B,H91C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C100(H10C,H10D,H10E), C101(H10F,H10G,H10H),
 C102(H10I,H10J,H10K), C103(H10L,H10M,H10N), C104(H10O,H10P,H10Q), C105(H10R,
 H10S,H10T), C106(H10U,H10V,H10W), C107(H,H10X,H10Y), C108(H10Z,HA,HB),
 C109(H10,HC,HD), 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,HE), C118(H11Z,HF,HG), C119(H11,HH,HI),
 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,HJ), C128(H12Z,HK,HL), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC),
 C4B(H4BA,H4BB,H4BC), C4C(H4CA,H4CB,H4CC)
7.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O1B(H1BA)
;
_olex2_date_sample_data_collection 2017-10-16
_olex2_date_sample_submission    2017-10-16
_olex2_submission_original_sample_id d160815_44_24
_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 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.837
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 0.7939(3) 0.3557(3) 0.43279(12) 0.0504(11) Uani 1 1 d . . . . .
H1 H 0.759045 0.353588 0.446753 0.076 Uiso 1 1 calc GR . . . .
O2 O 0.6777(4) 0.3893(3) 0.47814(14) 0.0555(12) Uani 1 1 d . . . . .
H2 H 0.672307 0.430142 0.484582 0.083 Uiso 1 1 calc GR . . . .
O3 O 0.6713(3) 0.5372(3) 0.48044(14) 0.0548(12) Uani 1 1 d . . . . .
H3 H 0.712452 0.552743 0.470899 0.082 Uiso 1 1 calc GR . . . .
O4 O 0.8361(3) 0.5535(2) 0.45986(11) 0.0447(9) Uani 1 1 d . . . . .
H4 H 0.833826 0.534298 0.443077 0.067 Uiso 1 1 calc GR . . . .
O5 O 0.3334(2) 0.33224(17) 0.34813(8) 0.0258(6) Uani 1 1 d . . . . .
O6 O 0.4371(2) 0.24829(17) 0.33311(8) 0.0279(7) Uani 1 1 d . . . . .
O7 O 0.7163(2) 0.25013(17) 0.28982(9) 0.0307(7) Uani 1 1 d . . . . .
O8 O 0.8138(2) 0.33775(18) 0.27351(9) 0.0308(7) Uani 1 1 d . . . . .
O9 O 0.8104(2) 0.59227(17) 0.27397(8) 0.0261(7) Uani 1 1 d . . . . .
O10 O 0.7095(2) 0.67681(16) 0.29070(8) 0.0248(6) Uani 1 1 d . . . . .
O11 O 0.4302(2) 0.67343(16) 0.33411(7) 0.0237(6) Uani 1 1 d . . . . .
O12 O 0.3288(2) 0.58702(16) 0.34848(7) 0.0231(6) Uani 1 1 d . . . . .
C6 C 0.6240(4) 0.3270(3) 0.20473(12) 0.0390(13) Uani 1 1 d D U . . .
H6AA H 0.598115 0.280444 0.201674 0.047 Uiso 0.559(15) 1 calc R . P A 1
H6AB H 0.577784 0.361561 0.204600 0.047 Uiso 0.559(15) 1 calc R . P A 1
H6BC H 0.589216 0.369096 0.201296 0.047 Uiso 0.441(15) 1 calc R . P A 2
H6BD H 0.589143 0.284777 0.201498 0.047 Uiso 0.441(15) 1 calc R . P A 2
C9 C 0.7123(5) 0.5766(4) 0.12308(13) 0.0479(14) Uani 1 1 d D U . . .
H9BC H 0.751825 0.616204 0.125290 0.058 Uiso 0.441(15) 1 calc R . P A 2
H9BD H 0.682876 0.582043 0.103732 0.058 Uiso 0.441(15) 1 calc R . P A 2
H9AA H 0.683555 0.559854 0.104819 0.058 Uiso 0.559(15) 1 calc R . P A 1
H9AB H 0.731503 0.624975 0.119149 0.058 Uiso 0.559(15) 1 calc R . P A 1
C10 C 0.6471(4) 0.5789(3) 0.14878(12) 0.0424(13) Uani 1 1 d D U . . .
H10A H 0.616195 0.533981 0.149130 0.051 Uiso 1 1 calc R . . . .
H10B H 0.606046 0.616429 0.144558 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6861(4) 0.5918(3) 0.18024(12) 0.0346(11) Uani 1 1 d D U . . .
H11A H 0.720552 0.634823 0.179601 0.041 Uiso 1 1 calc R . . . .
H11B H 0.723702 0.552265 0.185278 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6182(3) 0.5994(2) 0.20528(11) 0.0272(9) Uani 1 1 d . . . . .
H12A H 0.577817 0.560169 0.203804 0.033 Uiso 1 1 calc R . . . .
H12B H 0.586734 0.643494 0.202228 0.033 Uiso 1 1 calc R . . . .
C13 C -0.0582(5) 0.5195(6) 0.2013(2) 0.070(2) Uani 1 1 d . . . . .
H13A H -0.082566 0.501961 0.182681 0.105 Uiso 1 1 calc GR . . . .
H13B H -0.088195 0.561788 0.207581 0.105 Uiso 1 1 calc GR . . . .
H13C H -0.063342 0.483696 0.216876 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.0370(4) 0.5372(4) 0.19628(15) 0.0462(13) Uani 1 1 d . . . . .
H14A H 0.065193 0.496381 0.187124 0.055 Uiso 1 1 calc R . . . .
H14B H 0.041506 0.576864 0.182146 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0824(4) 0.5564(4) 0.22554(14) 0.0417(13) Uani 1 1 d . . . . .
H15A H 0.075860 0.517212 0.239780 0.050 Uiso 1 1 calc R . . . .
H15B H 0.054435 0.597791 0.234346 0.050 Uiso 1 1 calc R . . . .
C16 C 0.1783(4) 0.5729(3) 0.22217(12) 0.0336(10) Uani 1 1 d . . . . .
H16A H 0.205958 0.533901 0.211442 0.040 Uiso 1 1 calc R . . . .
H16B H 0.185335 0.615776 0.210055 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2213(3) 0.5832(3) 0.25272(12) 0.0306(10) Uani 1 1 d . . . . .
H17A H 0.210480 0.541336 0.265128 0.037 Uiso 1 1 calc R . . . .
H17B H 0.194796 0.623614 0.262835 0.037 Uiso 1 1 calc R . . . .
C18 C 0.3183(3) 0.5959(2) 0.25159(11) 0.0250(9) Uani 1 1 d . . . . .
H18A H 0.329667 0.641077 0.241604 0.030 Uiso 1 1 calc R . . . .
H18B H 0.345023 0.558437 0.239643 0.030 Uiso 1 1 calc R . . . .
C19 C -0.0431(5) 0.2616(5) 0.2199(2) 0.066(2) Uani 1 1 d . . . . .
H19A H -0.058325 0.279106 0.200091 0.099 Uiso 1 1 calc GR . . . .
H19B H -0.069828 0.290677 0.235245 0.099 Uiso 1 1 calc GR . . . .
H19C H -0.062298 0.213176 0.222047 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.0520(4) 0.2645(4) 0.22370(17) 0.0480(14) Uani 1 1 d . . . . .
H20A H 0.078071 0.231542 0.209387 0.058 Uiso 1 1 calc R . . . .
H20B H 0.066471 0.248528 0.244093 0.058 Uiso 1 1 calc R . . . .
C21 C 0.0906(4) 0.3389(3) 0.21868(15) 0.0424(13) Uani 1 1 d . . . . .
H21A H 0.071219 0.356839 0.199113 0.051 Uiso 1 1 calc R . . . .
H21B H 0.068616 0.370762 0.234279 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1883(4) 0.3414(3) 0.21942(12) 0.0352(11) Uani 1 1 d . . . . .
H22A H 0.210495 0.305099 0.205791 0.042 Uiso 1 1 calc R . . . .
H22B H 0.207096 0.387448 0.211783 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2265(4) 0.3299(3) 0.25100(12) 0.0340(11) Uani 1 1 d . . . . .
H23A H 0.203863 0.285970 0.259443 0.041 Uiso 1 1 calc R . . . .
H23B H 0.208768 0.368768 0.264194 0.041 Uiso 1 1 calc R . . . .
C24 C 0.3241(3) 0.3260(3) 0.25079(11) 0.0299(10) Uani 1 1 d . . . . .
H24A H 0.346738 0.366925 0.239907 0.036 Uiso 1 1 calc R . . . .
H24B H 0.341868 0.283320 0.239989 0.036 Uiso 1 1 calc R . . . .
C25 C 0.3373(3) 0.5239(2) 0.33207(10) 0.0211(8) Uani 1 1 d . . . . .
C26 C 0.4841(3) 0.6521(2) 0.31042(10) 0.0216(8) Uani 1 1 d . . . . .
C27 C 0.3560(3) 0.4605(2) 0.28549(10) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.364674 0.460875 0.264516 0.027 Uiso 1 1 calc R . . . .
C28 C 0.7008(3) 0.5297(2) 0.24599(10) 0.0235(8) Uani 1 1 d . . . . .
C29 C 0.3490(3) 0.5257(2) 0.30050(10) 0.0219(8) Uani 1 1 d . . . . .
C30 C 0.5956(3) 0.6198(2) 0.26252(10) 0.0220(8) Uani 1 1 d . . . . .
C31 C 0.4516(3) 0.6181(2) 0.28477(10) 0.0219(8) Uani 1 1 d . . . . .
C32 C 0.6255(3) 0.6539(2) 0.28870(11) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.6502(3) 0.7782(2) 0.38828(11) 0.0275(9) Uani 1 1 d . . . . .
C34 C 0.3508(3) 0.3949(2) 0.30012(10) 0.0233(8) Uani 1 1 d . . . . .
C35 C 0.3082(3) 0.4603(2) 0.44041(10) 0.0235(8) Uani 1 1 d . . . . .
C36 C 0.3399(3) 0.3952(2) 0.33180(10) 0.0218(8) Uani 1 1 d . . . . .
C37 C 0.5087(3) 0.6024(2) 0.26114(10) 0.0212(8) Uani 1 1 d . . . . .
H37 H 0.488046 0.579462 0.243835 0.025 Uiso 1 1 calc R . . . .
C38 C 0.7725(3) 0.5289(2) 0.26470(11) 0.0241(8) Uani 1 1 d . . . . .
C39 C 0.3577(3) 0.5968(2) 0.28373(10) 0.0234(8) Uani 1 1 d . . . . .
H39 H 0.325983 0.632361 0.295591 0.028 Uiso 1 1 calc R . . . .
C40 C 0.3391(3) 0.5156(3) 0.45528(10) 0.0264(9) Uani 1 1 d . . . . .
C41 C 0.3666(3) 0.5727(3) 0.46979(11) 0.0289(9) Uani 1 1 d . . . . .
C42 C 0.5706(3) 0.6712(2) 0.31285(11) 0.0222(8) Uani 1 1 d . . . . .
C43 C 0.7023(3) 0.3986(2) 0.24538(11) 0.0260(9) Uani 1 1 d . . . . .
C44 C 0.8121(3) 0.7698(2) 0.40382(11) 0.0270(9) Uani 1 1 d . . . . .
C45 C 0.6587(3) 0.5997(2) 0.23734(11) 0.0248(9) Uani 1 1 d . . . . .
H45 H 0.703771 0.636153 0.237253 0.030 Uiso 1 1 calc R . . . .
C46 C 0.5135(3) 0.3224(2) 0.26050(10) 0.0263(9) Uani 1 1 d . . . . .
H46 H 0.492271 0.345286 0.243289 0.032 Uiso 1 1 calc R . . . .
C47 C 0.7740(3) 0.4007(2) 0.26440(11) 0.0269(9) Uani 1 1 d . . . . .
C48 C 0.6009(4) 0.3064(2) 0.26180(11) 0.0274(9) Uani 1 1 d . . . . .
C49 C 0.7302(4) 0.7738(2) 0.39744(11) 0.0288(9) Uani 1 1 d . . . . .
C50 C 0.6666(3) 0.4637(2) 0.23689(10) 0.0236(8) Uani 1 1 d . . . . .
H50 H 0.617934 0.463427 0.224649 0.028 Uiso 1 1 calc R . . . .
C51 C 0.4563(3) 0.3050(2) 0.28426(10) 0.0251(9) Uani 1 1 d . . . . .
C52 C 0.3132(3) 0.4601(2) 0.40784(10) 0.0245(8) Uani 1 1 d . . . . .
C53 C 0.6010(3) 0.7084(2) 0.33895(11) 0.0251(9) Uani 1 1 d . . . . .
C54 C 0.4073(3) 0.6212(2) 0.35591(10) 0.0251(9) Uani 1 1 d . . . . .
H54A H 0.402144 0.643505 0.375770 0.030 Uiso 1 1 calc R . . . .
H54B H 0.452395 0.585626 0.357120 0.030 Uiso 1 1 calc R . . . .
C55 C 0.5808(3) 0.8240(3) 0.40363(12) 0.0301(9) Uani 1 1 d . . . . .
C56 C 0.5768(3) 0.2535(2) 0.31206(11) 0.0273(9) Uani 1 1 d . . . . .
C57 C 0.3617(3) 0.3247(2) 0.28308(11) 0.0274(9) Uani 1 1 d . . . . .
H57 H 0.330487 0.288094 0.294566 0.033 Uiso 1 1 calc R . . . .
C58 C 0.6627(4) 0.3274(2) 0.23672(11) 0.0303(10) Uani 1 1 d . . . . .
H58 H 0.709038 0.292048 0.236818 0.036 Uiso 1 1 calc R . . . .
C59 C 0.5857(3) 0.1670(2) 0.43791(12) 0.0288(9) Uani 1 1 d . . . . .
C60 C 0.3326(3) 0.4590(2) 0.34795(9) 0.0212(7) Uani 1 1 d . . . . .
C61 C 0.7718(3) 0.6257(2) 0.29956(11) 0.0258(9) Uani 1 1 d . . . . .
H61A H 0.744939 0.589735 0.312241 0.031 Uiso 1 1 calc R . . . .
H61B H 0.815802 0.649101 0.311584 0.031 Uiso 1 1 calc R . . . .
C62 C 0.9991(3) 0.4569(3) 0.33771(12) 0.0327(10) Uani 1 1 d . . . . .
C63 C 0.6091(4) 0.2184(2) 0.33824(13) 0.0318(10) Uani 1 1 d . . . . .
C64 C 1.0105(3) 0.3947(3) 0.35094(12) 0.0336(10) Uani 1 1 d . . . . .
C65 C 0.9355(3) 0.4615(3) 0.31403(11) 0.0304(9) Uani 1 1 d . . . . .
C66 C 0.3091(3) 0.6357(3) 0.47735(12) 0.0318(10) Uani 1 1 d . . . . .
C67 C 0.6248(3) 0.7388(2) 0.36157(11) 0.0269(9) Uani 1 1 d . . . . .
C68 C 0.2664(3) 0.3962(3) 0.45601(12) 0.0285(9) Uani 1 1 d . . . . .
C69 C 0.5136(3) 0.1142(3) 0.44584(11) 0.0299(9) Uani 1 1 d . . . . .
C70 C 0.6163(4) 0.3436(3) 0.49285(13) 0.0338(11) Uani 1 1 d . . . . .
C71 C 0.3218(3) 0.4589(2) 0.38031(10) 0.0226(8) Uani 1 1 d . . . . .
C72 C 0.8433(3) 0.7151(3) 0.42418(11) 0.0295(10) Uani 1 1 d . . . . .
C73 C 0.4116(3) 0.2990(2) 0.35524(11) 0.0281(9) Uani 1 1 d . . . . .
H73A H 0.406330 0.275408 0.374830 0.034 Uiso 1 1 calc R . . . .
H73B H 0.455732 0.335174 0.357053 0.034 Uiso 1 1 calc R . . . .
C74 C 0.6310(4) 0.1603(3) 0.41305(13) 0.0325(10) Uani 1 1 d . . . . .
C75 C 0.6088(4) 0.2782(3) 0.47435(13) 0.0336(10) Uani 1 1 d . . . . .
C76 C 0.4904(3) 0.2711(2) 0.30975(11) 0.0263(9) Uani 1 1 d . . . . .
C77 C 0.4560(4) 0.5770(3) 0.47795(12) 0.0320(10) Uani 1 1 d . . . . .
C78 C 0.6693(4) 0.1512(2) 0.38654(12) 0.0310(10) Uani 1 1 d . . . . .
C79 C 0.6004(3) 0.2264(3) 0.45840(12) 0.0319(10) Uani 1 1 d . . . . .
C80 C 0.7772(4) 0.3027(3) 0.29852(13) 0.0316(10) Uani 1 1 d . . . . .
H80A H 0.749411 0.337603 0.311510 0.038 Uiso 1 1 calc R . . . .
H80B H 0.822310 0.280117 0.310294 0.038 Uiso 1 1 calc R . . . .
C81 C 0.8800(3) 0.4646(3) 0.29506(11) 0.0290(9) Uani 1 1 d . . . . .
C82 C 1.0192(3) 0.3334(3) 0.36475(13) 0.0343(10) Uani 1 1 d . . . . .
C83 C 0.8099(3) 0.4645(3) 0.27423(11) 0.0255(8) Uani 1 1 d . . . . .
C84 C 0.8779(3) 0.8190(3) 0.38876(12) 0.0306(10) Uani 1 1 d . . . . .
C85 C 0.6320(3) 0.2717(2) 0.28765(11) 0.0270(9) Uani 1 1 d . . . . .
C86 C 0.8697(4) 0.6683(3) 0.44054(12) 0.0341(10) Uani 1 1 d . . . . .
C87 C 0.9676(3) 0.3209(3) 0.39132(14) 0.0365(11) Uani 1 1 d . . . . .
C88 C 0.6356(4) 0.1885(3) 0.36066(13) 0.0325(10) Uani 1 1 d . . . . .
C89 C 0.9229(4) 0.3145(3) 0.41361(14) 0.0371(11) Uani 1 1 d . . . . .
C90 C 0.9008(4) 0.6086(3) 0.45949(13) 0.0362(11) Uani 1 1 d . . . . .
C91 C 0.8330(4) 0.8748(3) 0.36904(15) 0.0413(12) Uani 1 1 d . . . . .
H91A H 0.801764 0.851402 0.353065 0.062 Uiso 1 1 calc GR . . . .
H91B H 0.874957 0.906174 0.360262 0.062 Uiso 1 1 calc GR . . . .
H91C H 0.794119 0.901983 0.381400 0.062 Uiso 1 1 calc GR . . . .
C92 C 0.8695(4) 0.3165(3) 0.44097(13) 0.0362(11) Uani 1 1 d . . . . .
C93 C 0.7469(4) 0.1024(3) 0.38114(14) 0.0355(11) Uani 1 1 d . . . . .
C94 C 0.2162(4) 0.6201(3) 0.46888(15) 0.0395(12) Uani 1 1 d . . . . .
H94A H 0.212675 0.609080 0.447548 0.059 Uiso 1 1 calc GR . . . .
H94B H 0.181583 0.661205 0.473218 0.059 Uiso 1 1 calc GR . . . .
H94C H 0.195881 0.580185 0.480547 0.059 Uiso 1 1 calc GR . . . .
C95 C 0.4296(4) 0.1558(3) 0.44947(13) 0.0368(11) Uani 1 1 d . . . . .
H95A H 0.434794 0.188778 0.466114 0.055 Uiso 1 1 calc GR . . . .
H95B H 0.383621 0.123071 0.453543 0.055 Uiso 1 1 calc GR . . . .
H95C H 0.417658 0.181556 0.431040 0.055 Uiso 1 1 calc GR . . . .
C96 C 0.5311(4) 0.5832(3) 0.48410(13) 0.0367(11) Uani 1 1 d . . . . .
C97 C 0.6220(4) 0.5956(3) 0.49216(16) 0.0428(13) Uani 1 1 d . . . . .
C98 C 1.0827(4) 0.2760(3) 0.35445(15) 0.0380(12) Uani 1 1 d . . . . .
C99 C 1.0507(3) 0.5238(3) 0.34542(12) 0.0337(10) Uani 1 1 d . . . . .
C100 C 0.2741(4) 0.4026(3) 0.49093(13) 0.0370(11) Uani 1 1 d . . . . .
H10C H 0.333276 0.407963 0.496444 0.055 Uiso 1 1 calc GR . . . .
H10D H 0.251428 0.360301 0.500300 0.055 Uiso 1 1 calc GR . . . .
H10E H 0.242369 0.443423 0.497800 0.055 Uiso 1 1 calc GR . . . .
C101 C 0.5030(4) 0.0583(3) 0.42074(15) 0.0414(12) Uani 1 1 d . . . . .
H10F H 0.488933 0.081584 0.401899 0.062 Uiso 1 1 calc GR . . . .
H10G H 0.457816 0.025923 0.426174 0.062 Uiso 1 1 calc GR . . . .
H10H H 0.555555 0.032263 0.418379 0.062 Uiso 1 1 calc GR . . . .
C102 C 0.6181(4) 0.8614(3) 0.43147(14) 0.0393(12) Uani 1 1 d . . . . .
H10I H 0.640530 0.826389 0.445339 0.059 Uiso 1 1 calc GR . . . .
H10J H 0.573982 0.888392 0.441427 0.059 Uiso 1 1 calc GR . . . .
H10K H 0.663324 0.892849 0.425202 0.059 Uiso 1 1 calc GR . . . .
C103 C 0.3111(4) 0.3279(3) 0.44481(15) 0.0371(11) Uani 1 1 d . . . . .
H10L H 0.306314 0.324805 0.423037 0.056 Uiso 1 1 calc GR . . . .
H10M H 0.284260 0.287049 0.453945 0.056 Uiso 1 1 calc GR . . . .
H10N H 0.370459 0.329236 0.450472 0.056 Uiso 1 1 calc GR . . . .
C104 C 0.1715(3) 0.3947(3) 0.44731(13) 0.0345(11) Uani 1 1 d . . . . .
H10O H 0.143905 0.437042 0.454741 0.052 Uiso 1 1 calc GR . . . .
H10P H 0.144838 0.353447 0.456214 0.052 Uiso 1 1 calc GR . . . .
H10Q H 0.166102 0.392520 0.425535 0.052 Uiso 1 1 calc GR . . . .
C105 C 0.5389(4) 0.0754(3) 0.47536(14) 0.0386(12) Uani 1 1 d . . . . .
H10R H 0.585539 0.043408 0.471276 0.058 Uiso 1 1 calc GR . . . .
H10S H 0.490725 0.048799 0.482855 0.058 Uiso 1 1 calc GR . . . .
H10T H 0.556193 0.109769 0.490373 0.058 Uiso 1 1 calc GR . . . .
C106 C 0.5492(4) 0.8796(3) 0.38026(14) 0.0385(12) Uani 1 1 d . . . . .
H10U H 0.596444 0.908752 0.373818 0.058 Uiso 1 1 calc GR . . . .
H10V H 0.506188 0.909229 0.389505 0.058 Uiso 1 1 calc GR . . . .
H10W H 0.525181 0.855576 0.362930 0.058 Uiso 1 1 calc GR . . . .
C107 C 0.3139(5) 0.6491(4) 0.51203(14) 0.0467(14) Uani 1 1 d . . . . .
H H 0.372769 0.650361 0.518320 0.070 Uiso 1 1 calc GR . . . .
H10X H 0.284743 0.611312 0.522597 0.070 Uiso 1 1 calc GR . . . .
H10Y H 0.287050 0.693829 0.516745 0.070 Uiso 1 1 calc GR . . . .
C108 C 1.1063(4) 0.5097(4) 0.37331(14) 0.0434(13) Uani 1 1 d . . . . .
H10Z H 1.070369 0.497681 0.390318 0.065 Uiso 1 1 calc GR . . . .
HA H 1.138819 0.551777 0.378061 0.065 Uiso 1 1 calc GR . . . .
HB H 1.144621 0.470900 0.369142 0.065 Uiso 1 1 calc GR . . . .
C109 C 0.3408(4) 0.7010(3) 0.46035(15) 0.0422(12) Uani 1 1 d . . . . .
H10 H 0.399875 0.709408 0.465326 0.063 Uiso 1 1 calc GR . . . .
HC H 0.307266 0.741764 0.466166 0.063 Uiso 1 1 calc GR . . . .
HD H 0.335380 0.693299 0.438808 0.063 Uiso 1 1 calc GR . . . .
C110 C 1.1516(4) 0.2679(4) 0.37933(16) 0.0453(13) Uani 1 1 d . . . . .
H11C H 1.172635 0.314202 0.385000 0.068 Uiso 1 1 calc GR . . . .
H11D H 1.198112 0.239541 0.371658 0.068 Uiso 1 1 calc GR . . . .
H11E H 1.127154 0.244947 0.396847 0.068 Uiso 1 1 calc GR . . . .
C111 C 0.5054(4) 0.7767(3) 0.41274(17) 0.0445(13) Uani 1 1 d . . . . .
H11F H 0.485038 0.751251 0.395181 0.067 Uiso 1 1 calc GR . . . .
H11G H 0.460176 0.805794 0.420795 0.067 Uiso 1 1 calc GR . . . .
H11H H 0.523672 0.743183 0.427986 0.067 Uiso 1 1 calc GR . . . .
C112 C 0.7202(4) 0.0474(3) 0.35653(14) 0.0407(12) Uani 1 1 d . . . . .
H11I H 0.675947 0.017039 0.364493 0.061 Uiso 1 1 calc GR . . . .
H11J H 0.768882 0.018952 0.350953 0.061 Uiso 1 1 calc GR . . . .
H11K H 0.699115 0.072102 0.338882 0.061 Uiso 1 1 calc GR . . . .
C113 C 0.9888(4) 0.5853(3) 0.35173(16) 0.0451(14) Uani 1 1 d . . . . .
H11L H 0.953279 0.593073 0.334168 0.068 Uiso 1 1 calc GR . . . .
H11M H 1.020731 0.627912 0.356072 0.068 Uiso 1 1 calc GR . . . .
H11N H 0.953394 0.573599 0.368921 0.068 Uiso 1 1 calc GR . . . .
C114 C 1.1076(4) 0.5420(4) 0.31810(15) 0.0435(12) Uani 1 1 d . . . . .
H11O H 1.148513 0.504434 0.315000 0.065 Uiso 1 1 calc GR . . . .
H11P H 1.137305 0.585979 0.321937 0.065 Uiso 1 1 calc GR . . . .
H11Q H 1.072715 0.547032 0.300203 0.065 Uiso 1 1 calc GR . . . .
C115 C 0.7724(4) 0.0641(3) 0.41037(16) 0.0431(13) Uani 1 1 d . . . . .
H11R H 0.782671 0.098622 0.426129 0.065 Uiso 1 1 calc GR . . . .
H11S H 0.823671 0.036963 0.406874 0.065 Uiso 1 1 calc GR . . . .
H11T H 0.727094 0.032646 0.416532 0.065 Uiso 1 1 calc GR . . . .
C116 C 0.9300(4) 0.8571(3) 0.41358(15) 0.0416(12) Uani 1 1 d . . . . .
H11U H 0.891676 0.878451 0.428050 0.062 Uiso 1 1 calc GR . . . .
H11V H 0.964874 0.893430 0.404427 0.062 Uiso 1 1 calc GR . . . .
H11W H 0.966065 0.823115 0.423790 0.062 Uiso 1 1 calc GR . . . .
C117 C 1.1243(4) 0.2974(4) 0.32471(16) 0.0464(14) Uani 1 1 d . . . . .
H11X H 1.080790 0.305868 0.309674 0.070 Uiso 1 1 calc GR . . . .
H11Y H 1.161417 0.259811 0.317884 0.070 Uiso 1 1 calc GR . . . .
HE H 1.157121 0.340184 0.327698 0.070 Uiso 1 1 calc GR . . . .
C118 C 0.9365(5) 0.7735(3) 0.36884(14) 0.0443(13) Uani 1 1 d . . . . .
H11Z H 0.965328 0.738854 0.381279 0.067 Uiso 1 1 calc GR . . . .
HF H 0.978052 0.803537 0.359069 0.067 Uiso 1 1 calc GR . . . .
HG H 0.902923 0.749466 0.353646 0.067 Uiso 1 1 calc GR . . . .
C119 C 0.5302(4) 0.3815(3) 0.49341(18) 0.0464(14) Uani 1 1 d . . . . .
H11 H 0.536631 0.427373 0.502909 0.070 Uiso 1 1 calc GR . . . .
HH H 0.489751 0.353498 0.504739 0.070 Uiso 1 1 calc GR . . . .
HI H 0.509869 0.387702 0.472922 0.070 Uiso 1 1 calc GR . . . .
C120 C 0.8216(4) 0.1470(3) 0.36874(17) 0.0473(14) Uani 1 1 d . . . . .
H12C H 0.802969 0.173237 0.351165 0.071 Uiso 1 1 calc GR . . . .
H12D H 0.867957 0.115913 0.363129 0.071 Uiso 1 1 calc GR . . . .
H12E H 0.840737 0.179636 0.384164 0.071 Uiso 1 1 calc GR . . . .
C121 C 0.9831(4) 0.5776(4) 0.44632(16) 0.0456(13) Uani 1 1 d . . . . .
H12F H 1.005229 0.541946 0.459897 0.068 Uiso 1 1 calc GR . . . .
H12G H 1.024589 0.615031 0.443921 0.068 Uiso 1 1 calc GR . . . .
H12H H 0.971284 0.556465 0.426841 0.068 Uiso 1 1 calc GR . . . .
C122 C 1.0350(5) 0.2043(4) 0.3505(2) 0.0590(19) Uani 1 1 d . . . . .
H12I H 0.998578 0.196274 0.367816 0.089 Uiso 1 1 calc GR . . . .
H12J H 1.075929 0.166210 0.348977 0.089 Uiso 1 1 calc GR . . . .
H12K H 1.000873 0.205870 0.332328 0.089 Uiso 1 1 calc GR . . . .
C123 C 0.9121(5) 0.6315(4) 0.49217(15) 0.0506(15) Uani 1 1 d . . . . .
H12L H 0.859523 0.651631 0.499576 0.076 Uiso 1 1 calc GR . . . .
H12M H 0.956800 0.666630 0.493375 0.076 Uiso 1 1 calc GR . . . .
H12N H 0.927305 0.590912 0.504378 0.076 Uiso 1 1 calc GR . . . .
C124 C 0.6297(6) 0.5913(7) 0.5267(2) 0.077(3) Uani 1 1 d . . . . .
H12O H 0.612656 0.544717 0.533459 0.116 Uiso 1 1 calc GR . . . .
H12P H 0.593259 0.626621 0.535850 0.116 Uiso 1 1 calc GR . . . .
H12Q H 0.688040 0.599980 0.532580 0.116 Uiso 1 1 calc GR . . . .
C125 C 0.6482(8) 0.3257(4) 0.52433(19) 0.069(3) Uani 1 1 d . . . . .
H12R H 0.702207 0.301345 0.522837 0.104 Uiso 1 1 calc GR . . . .
H12S H 0.607413 0.295430 0.534390 0.104 Uiso 1 1 calc GR . . . .
H12T H 0.655427 0.368845 0.535833 0.104 Uiso 1 1 calc GR . . . .
C126 C 0.6516(5) 0.6642(4) 0.4793(3) 0.068(2) Uani 1 1 d . . . . .
H12U H 0.713108 0.665154 0.478992 0.103 Uiso 1 1 calc GR . . . .
H12V H 0.630741 0.702796 0.491641 0.103 Uiso 1 1 calc GR . . . .
H12W H 0.630195 0.669302 0.458896 0.103 Uiso 1 1 calc GR . . . .
C127 C 0.8404(5) 0.2425(4) 0.45041(19) 0.0560(17) Uani 1 1 d . . . . .
H12X H 0.808906 0.245519 0.469152 0.084 Uiso 1 1 calc GR . . . .
H12Y H 0.889608 0.212438 0.453241 0.084 Uiso 1 1 calc GR . . . .
HJ H 0.804441 0.222722 0.434807 0.084 Uiso 1 1 calc GR . . . .
C128 C 0.9175(6) 0.3531(5) 0.46612(17) 0.0601(19) Uani 1 1 d . . . . .
H12Z H 0.927361 0.402082 0.460679 0.090 Uiso 1 1 calc GR . . . .
HK H 0.971515 0.329641 0.469224 0.090 Uiso 1 1 calc GR . . . .
HL H 0.884523 0.351096 0.484565 0.090 Uiso 1 1 calc GR . . . .
C1 C 0.8366(18) 0.269(2) 0.0924(4) 0.100(13) Uani 0.559(15) 1 d D U P A 1
H1A H 0.844835 0.318530 0.086820 0.150 Uiso 0.559(15) 1 calc GR . P A 1
H1B H 0.814527 0.243518 0.075230 0.150 Uiso 0.559(15) 1 calc GR . P A 1
H1C H 0.890342 0.249177 0.098548 0.150 Uiso 0.559(15) 1 calc GR . P A 1
C2 C 0.7728(13) 0.2649(18) 0.1188(3) 0.078(8) Uani 0.559(15) 1 d D U P A 1
H2A H 0.722691 0.293233 0.113836 0.094 Uiso 0.559(15) 1 calc R . P A 1
H2B H 0.754483 0.215778 0.121125 0.094 Uiso 0.559(15) 1 calc R . P A 1
C3 C 0.8091(10) 0.2907(9) 0.1487(3) 0.066(4) Uani 0.559(15) 1 d D U P A 1
H3A H 0.860108 0.263247 0.153413 0.079 Uiso 0.559(15) 1 calc R . P A 1
H3B H 0.826121 0.340222 0.146536 0.079 Uiso 0.559(15) 1 calc R . P A 1
C4 C 0.7477(7) 0.2848(6) 0.1751(3) 0.045(3) Uani 0.559(15) 1 d D U P A 1
H4A H 0.780676 0.285459 0.193838 0.054 Uiso 0.559(15) 1 calc R . P A 1
H4B H 0.719462 0.238784 0.173892 0.054 Uiso 0.559(15) 1 calc R . P A 1
C5 C 0.6793(9) 0.3420(7) 0.1772(2) 0.035(3) Uani 0.559(15) 1 d D U P A 1
H5A H 0.705889 0.388607 0.179189 0.042 Uiso 0.559(15) 1 calc R . P A 1
H5B H 0.644549 0.341897 0.158906 0.042 Uiso 0.559(15) 1 calc R . P A 1
C7 C 0.845(3) 0.527(3) 0.0995(9) 0.15(2) Uani 0.559(15) 1 d D U P A 1
H7A H 0.894042 0.497713 0.103703 0.219 Uiso 0.559(15) 1 calc R . P A 1
H7B H 0.813070 0.507365 0.082960 0.219 Uiso 0.559(15) 1 calc R . P A 1
H7C H 0.864388 0.574413 0.094082 0.219 Uiso 0.559(15) 1 calc R . P A 1
C8 C 0.7879(14) 0.5318(19) 0.1282(5) 0.096(10) Uani 0.559(15) 1 d D U P A 1
H8A H 0.769644 0.484081 0.133876 0.115 Uiso 0.559(15) 1 calc R . P A 1
H8B H 0.821000 0.551180 0.145006 0.115 Uiso 0.559(15) 1 calc R . P A 1
C1A C 0.8545(19) 0.2435(19) 0.0977(5) 0.059(7) Uani 0.441(15) 1 d D U P A 2
H1AA H 0.830037 0.268023 0.080580 0.089 Uiso 0.441(15) 1 calc GR . P A 2
H1AB H 0.861403 0.193862 0.092796 0.089 Uiso 0.441(15) 1 calc GR . P A 2
H1AC H 0.909328 0.263837 0.102447 0.089 Uiso 0.441(15) 1 calc GR . P A 2
C2A C 0.7946(17) 0.2509(12) 0.1254(6) 0.084(8) Uani 0.441(15) 1 d D U P A 2
H2AA H 0.751536 0.213668 0.124570 0.101 Uiso 0.441(15) 1 calc R . P A 2
H2AB H 0.827743 0.243915 0.143901 0.101 Uiso 0.441(15) 1 calc R . P A 2
C3A C 0.7505(12) 0.3221(10) 0.1271(4) 0.076(6) Uani 0.441(15) 1 d D U P A 2
H3AA H 0.727987 0.332853 0.107015 0.091 Uiso 0.441(15) 1 calc R . P A 2
H3AB H 0.793649 0.357891 0.131628 0.091 Uiso 0.441(15) 1 calc R . P A 2
C4A C 0.6783(9) 0.3311(8) 0.1498(2) 0.045(4) Uani 0.441(15) 1 d D U P A 2
H4AA H 0.635612 0.294564 0.146018 0.054 Uiso 0.441(15) 1 calc R . P A 2
H4AB H 0.651345 0.377075 0.146401 0.054 Uiso 0.441(15) 1 calc R . P A 2
C5A C 0.7059(11) 0.3266(12) 0.1831(3) 0.042(4) Uani 0.441(15) 1 d D U P A 2
H5AA H 0.742440 0.366898 0.187963 0.050 Uiso 0.441(15) 1 calc R . P A 2
H5AB H 0.738494 0.283207 0.186313 0.050 Uiso 0.441(15) 1 calc R . P A 2
C7A C 0.830(3) 0.505(3) 0.0985(8) 0.095(16) Uani 0.441(15) 1 d D U P A 2
H7AA H 0.860004 0.460143 0.099308 0.143 Uiso 0.441(15) 1 calc R . P A 2
H7AB H 0.803845 0.510298 0.078839 0.143 Uiso 0.441(15) 1 calc R . P A 2
H7AC H 0.870256 0.543190 0.101675 0.143 Uiso 0.441(15) 1 calc R . P A 2
C8A C 0.7622(12) 0.5070(9) 0.1230(4) 0.046(4) Uani 0.441(15) 1 d D U P A 2
H8AA H 0.789127 0.500533 0.142741 0.056 Uiso 0.441(15) 1 calc R . P A 2
H8AB H 0.722706 0.467636 0.119902 0.056 Uiso 0.441(15) 1 calc R . P A 2
Br1B Br 0.63746(5) 0.47097(5) 0.33682(2) 0.0618(2) Uani 1 1 d D U . . .
Br2B Br 0.52095(4) 0.45631(5) 0.40454(2) 0.0569(2) Uani 1 1 d D U . . .
O1B O 0.8203(3) 0.4832(3) 0.40504(12) 0.0501(10) Uani 1 1 d . U . . .
H1BA H 0.811962 0.445028 0.413715 0.075 Uiso 1 1 calc GR . . . .
C1B C 0.7836(4) 0.4803(4) 0.37412(16) 0.0445(13) Uani 1 1 d D U . . .
H1BB H 0.814169 0.445876 0.361672 0.053 Uiso 0.573(11) 1 calc R . P B 1
H1BC H 0.786869 0.526656 0.364381 0.053 Uiso 0.573(11) 1 calc R . P B 1
H1BD H 0.797540 0.435163 0.364460 0.053 Uiso 0.427(11) 1 calc R . P B 2
H1BE H 0.806369 0.518659 0.361699 0.053 Uiso 0.427(11) 1 calc R . P B 2
C2B C 0.6877(6) 0.4570(7) 0.3784(2) 0.033(2) Uani 0.573(11) 1 d D U P B 1
H2BA H 0.686502 0.405921 0.383213 0.040 Uiso 0.573(11) 1 calc R . P B 1
C3B C 0.6383(6) 0.4966(5) 0.4029(2) 0.034(2) Uani 0.573(11) 1 d D U P B 1
H3BA H 0.666207 0.488031 0.422599 0.041 Uiso 0.573(11) 1 calc R . P B 1
C4B C 0.6302(10) 0.5776(5) 0.3982(4) 0.058(3) Uani 0.573(11) 1 d D U P B 1
H4BA H 0.621293 0.587496 0.377002 0.088 Uiso 0.573(11) 1 calc GR . P B 1
H4BB H 0.681857 0.600567 0.404959 0.088 Uiso 0.573(11) 1 calc GR . P B 1
H4BC H 0.582532 0.595272 0.409801 0.088 Uiso 0.573(11) 1 calc GR . P B 1
C2C C 0.6819(9) 0.4884(9) 0.3777(4) 0.045(4) Uani 0.427(11) 1 d D U P B 2
H2C H 0.666448 0.536174 0.384886 0.054 Uiso 0.427(11) 1 calc R . P B 2
C3C C 0.6420(8) 0.4309(7) 0.3976(3) 0.040(3) Uani 0.427(11) 1 d D U P B 2
H3C H 0.670862 0.433087 0.417388 0.048 Uiso 0.427(11) 1 calc R . P B 2
C4C C 0.6416(14) 0.3554(7) 0.3881(5) 0.058(3) Uani 0.427(11) 1 d D U P B 2
H4CA H 0.614307 0.327058 0.403503 0.088 Uiso 0.427(11) 1 calc GR . P B 2
H4CB H 0.699493 0.339280 0.385299 0.088 Uiso 0.427(11) 1 calc GR . P B 2
H4CC H 0.610795 0.350672 0.369245 0.088 Uiso 0.427(11) 1 calc GR . P B 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'
Br Br -0.6763 1.2805 '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
-8 6 11 0.0399
8 -6 -11 0.0352
0 -7 24 0.0778
4 0 26 0.0480
7 7 13 0.0607
-7 -7 -15 0.0854
-6 -2 -22 0.0544
-3 4 25 0.0531
-1 9 20 0.0472
2 11 8 0.0634
-5 -4 22 0.0758
-1 -11 -13 0.1004
5 9 -12 0.1085
-6 8 14 0.0371
-8 -2 18 0.0675
-6 9 7 0.0501
-3 12 1 0.0650
-10 3 -5 0.0530
-4 10 -11 0.0704
9 -3 8 0.0470
4 9 18 0.0505
1 11 14 0.0479
-5 4 -22 0.0723
-8 -1 -18 0.0539
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
C92 O1 H1 109.5 . . ?
C70 O2 H2 109.5 . . ?
C97 O3 H3 109.5 . . ?
C90 O4 H4 109.5 . . ?
C36 O5 C73 115.4(4) . . ?
C76 O6 C73 117.9(3) . . ?
C85 O7 C80 116.9(4) . . ?
C47 O8 C80 116.2(4) . . ?
C38 O9 C61 115.4(4) . . ?
C32 O10 C61 117.2(3) . . ?
C26 O11 C54 117.2(3) . . ?
C25 O12 C54 114.9(3) . . ?
H6AA C6 H6AB 106.8 . . ?
H6BC C6 H6BD 109.1 . . ?
C58 C6 H6AA 107.2 . . ?
C58 C6 H6AB 107.2 . . ?
C58 C6 H6BC 111.1 . . ?
C58 C6 H6BD 111.1 . . ?
C58 C6 C5A 103.4(7) . . ?
C5 C6 H6AA 107.2 . . ?
C5 C6 H6AB 107.2 . . ?
C5 C6 C58 120.5(7) . . ?
C5A C6 H6BC 111.1 . . ?
C5A C6 H6BD 111.1 . . ?
H9BC C9 H9BD 108.0 . . ?
H9AA C9 H9AB 107.4 . . ?
C10 C9 H9BC 109.3 . . ?
C10 C9 H9BD 109.3 . . ?
C10 C9 H9AA 108.3 . . ?
C10 C9 H9AB 108.3 . . ?
C10 C9 C8A 111.6(8) . . ?
C8 C9 H9AA 108.3 . . ?
C8 C9 H9AB 108.3 . . ?
C8 C9 C10 116.1(10) . . ?
C8A C9 H9BC 109.3 . . ?
C8A C9 H9BD 109.3 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.1(5) . . ?
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 112.8(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C45 111.7(4) . . ?
H12A C12 H12B 107.9 . . ?
C45 C12 H12A 109.3 . . ?
C45 C12 H12B 109.3 . . ?
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 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.5(6) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115.1(5) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(5) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C16 C17 C18 115.4(4) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C39 111.5(4) . . ?
H18A C18 H18B 108.0 . . ?
C39 C18 H18A 109.3 . . ?
C39 C18 H18B 109.3 . . ?
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 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C19 C20 C21 114.0(7) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.6(5) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.9(5) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C22 C23 C24 113.1(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C57 112.2(4) . . ?
H24A C24 H24B 107.9 . . ?
C57 C24 H24A 109.2 . . ?
C57 C24 H24B 109.2 . . ?
O12 C25 C29 120.3(4) . . ?
O12 C25 C60 118.3(4) . . ?
C29 C25 C60 121.3(4) . . ?
O11 C26 C42 116.8(4) . . ?
C31 C26 O11 121.0(4) . . ?
C31 C26 C42 122.0(4) . . ?
C29 C27 H27 118.2 . . ?
C34 C27 H27 118.2 . . ?
C34 C27 C29 123.6(4) . . ?
C38 C28 C45 120.4(4) . . ?
C38 C28 C50 117.7(4) . . ?
C50 C28 C45 121.8(4) . . ?
C25 C29 C39 120.7(4) . . ?
C27 C29 C25 117.2(4) . . ?
C27 C29 C39 122.0(4) . . ?
C32 C30 C37 117.9(4) . . ?
C32 C30 C45 119.5(4) . . ?
C37 C30 C45 122.5(4) . . ?
C26 C31 C37 117.7(4) . . ?
C26 C31 C39 119.8(4) . . ?
C37 C31 C39 122.5(4) . . ?
O10 C32 C30 120.8(4) . . ?
O10 C32 C42 117.4(4) . . ?
C30 C32 C42 121.6(4) . . ?
C49 C33 C55 124.8(4) . . ?
C49 C33 C67 118.5(5) . . ?
C67 C33 C55 116.6(4) . . ?
C27 C34 C36 117.6(4) . . ?
C27 C34 C57 122.1(4) . . ?
C36 C34 C57 120.2(4) . . ?
C40 C35 C52 118.6(4) . . ?
C40 C35 C68 123.6(4) . . ?
C52 C35 C68 117.9(4) . . ?
O5 C36 C34 121.4(4) . . ?
O5 C36 C60 117.5(4) . . ?
C60 C36 C34 121.1(4) . . ?
C30 C37 C31 122.5(4) . . ?
C30 C37 H37 118.7 . . ?
C31 C37 H37 118.7 . . ?
O9 C38 C28 120.5(4) . . ?
O9 C38 C83 118.2(4) . . ?
C28 C38 C83 121.3(4) . . ?
C18 C39 H39 107.0 . . ?
C29 C39 C18 113.3(4) . . ?
C29 C39 H39 107.0 . . ?
C31 C39 C18 114.6(4) . . ?
C31 C39 C29 107.5(4) . . ?
C31 C39 H39 107.0 . . ?
C35 C40 C41 177.2(5) . . ?
C40 C41 C66 123.0(5) . . ?
C40 C41 C77 118.7(5) . . ?
C77 C41 C66 118.3(4) . . ?
C26 C42 C32 118.2(4) . . ?
C26 C42 C53 120.5(4) . . ?
C32 C42 C53 121.2(4) . . ?
C47 C43 C58 119.9(4) . . ?
C50 C43 C47 117.3(4) . . ?
C50 C43 C58 122.7(5) . . ?
C49 C44 C72 120.1(5) . . ?
C49 C44 C84 121.9(4) . . ?
C72 C44 C84 117.9(4) . . ?
C12 C45 H45 107.1 . . ?
C28 C45 C12 113.7(4) . . ?
C28 C45 C30 108.1(4) . . ?
C28 C45 H45 107.1 . . ?
C30 C45 C12 113.3(4) . . ?
C30 C45 H45 107.1 . . ?
C48 C46 H46 118.7 . . ?
C48 C46 C51 122.6(5) . . ?
C51 C46 H46 118.7 . . ?
O8 C47 C43 120.4(4) . . ?
C83 C47 O8 117.4(5) . . ?
C83 C47 C43 122.1(4) . . ?
C46 C48 C58 122.5(5) . . ?
C85 C48 C46 118.2(4) . . ?
C85 C48 C58 119.3(5) . . ?
C44 C49 C33 174.5(5) . . ?
C28 C50 H50 118.6 . . ?
C43 C50 C28 122.9(4) . . ?
C43 C50 H50 118.6 . . ?
C46 C51 C57 122.2(4) . . ?
C76 C51 C46 117.2(5) . . ?
C76 C51 C57 120.5(4) . . ?
C71 C52 C35 176.7(5) . . ?
C67 C53 C42 178.0(5) . . ?
O11 C54 O12 112.0(4) . . ?
O11 C54 H54A 109.2 . . ?
O11 C54 H54B 109.2 . . ?
O12 C54 H54A 109.2 . . ?
O12 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C33 C55 C106 108.2(4) . . ?
C102 C55 C33 109.8(4) . . ?
C102 C55 C106 110.1(4) . . ?
C102 C55 C111 110.6(5) . . ?
C111 C55 C33 109.5(4) . . ?
C111 C55 C106 108.6(5) . . ?
C76 C56 C63 121.0(5) . . ?
C76 C56 C85 118.5(5) . . ?
C85 C56 C63 120.6(5) . . ?
C24 C57 H57 107.2 . . ?
C34 C57 C24 113.3(4) . . ?
C34 C57 H57 107.2 . . ?
C51 C57 C24 114.0(4) . . ?
C51 C57 C34 107.5(4) . . ?
C51 C57 H57 107.2 . . ?
C6 C58 H58 107.0 . . ?
C43 C58 C6 113.2(4) . . ?
C43 C58 H58 107.0 . . ?
C48 C58 C6 114.5(5) . . ?
C48 C58 C43 107.8(4) . . ?
C48 C58 H58 107.0 . . ?
C74 C59 C69 121.6(5) . . ?
C74 C59 C79 120.4(5) . . ?
C79 C59 C69 118.0(4) . . ?
C25 C60 C71 120.0(4) . . ?
C36 C60 C25 119.1(4) . . ?
C36 C60 C71 120.8(4) . . ?
O9 C61 H61A 109.2 . . ?
O9 C61 H61B 109.2 . . ?
O10 C61 O9 111.8(4) . . ?
O10 C61 H61A 109.2 . . ?
O10 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C64 C62 C65 117.8(5) . . ?
C64 C62 C99 124.0(5) . . ?
C65 C62 C99 118.3(5) . . ?
C88 C63 C56 179.2(6) . . ?
C82 C64 C62 177.8(6) . . ?
C81 C65 C62 177.4(5) . . ?
C41 C66 C94 111.1(4) . . ?
C41 C66 C107 108.2(5) . . ?
C94 C66 C107 108.5(5) . . ?
C109 C66 C41 109.1(4) . . ?
C109 C66 C94 110.2(5) . . ?
C109 C66 C107 109.7(5) . . ?
C53 C67 C33 177.0(5) . . ?
C35 C68 C100 110.6(4) . . ?
C35 C68 C103 108.5(4) . . ?
C35 C68 C104 108.5(4) . . ?
C103 C68 C100 110.3(4) . . ?
C104 C68 C100 108.9(4) . . ?
C104 C68 C103 110.1(4) . . ?
C95 C69 C59 108.8(4) . . ?
C95 C69 C105 111.9(5) . . ?
C101 C69 C59 110.9(4) . . ?
C101 C69 C95 109.3(5) . . ?
C101 C69 C105 108.1(5) . . ?
C105 C69 C59 107.8(4) . . ?
O2 C70 C75 107.6(5) . . ?
O2 C70 C119 108.5(5) . . ?
O2 C70 C125 108.9(6) . . ?
C75 C70 C119 109.1(5) . . ?
C75 C70 C125 110.3(5) . . ?
C125 C70 C119 112.4(6) . . ?
C52 C71 C60 178.8(5) . . ?
C86 C72 C44 178.2(5) . . ?
O5 C73 O6 112.9(4) . . ?
O5 C73 H73A 109.0 . . ?
O5 C73 H73B 109.0 . . ?
O6 C73 H73A 109.0 . . ?
O6 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C59 C74 C78 173.9(6) . . ?
C79 C75 C70 177.2(6) . . ?
O6 C76 C51 120.3(5) . . ?
O6 C76 C56 117.0(4) . . ?
C56 C76 C51 122.5(5) . . ?
C96 C77 C41 177.3(6) . . ?
C74 C78 C88 118.1(5) . . ?
C74 C78 C93 124.7(5) . . ?
C88 C78 C93 117.2(5) . . ?
C75 C79 C59 175.8(6) . . ?
O7 C80 H80A 109.0 . . ?
O7 C80 H80B 109.0 . . ?
O8 C80 O7 112.8(4) . . ?
O8 C80 H80A 109.0 . . ?
O8 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C65 C81 C83 175.1(5) . . ?
C64 C82 C87 117.5(5) . . ?
C64 C82 C98 123.3(5) . . ?
C87 C82 C98 119.2(5) . . ?
C38 C83 C81 120.6(4) . . ?
C47 C83 C38 118.7(4) . . ?
C47 C83 C81 120.6(4) . . ?
C44 C84 C116 109.2(4) . . ?
C91 C84 C44 110.4(5) . . ?
C91 C84 C116 109.0(5) . . ?
C118 C84 C44 108.3(4) . . ?
C118 C84 C91 109.5(5) . . ?
C118 C84 C116 110.4(5) . . ?
O7 C85 C48 121.7(4) . . ?
O7 C85 C56 117.2(4) . . ?
C48 C85 C56 121.1(5) . . ?
C72 C86 C90 177.4(6) . . ?
C89 C87 C82 176.2(6) . . ?
C63 C88 C78 177.7(6) . . ?
C87 C89 C92 172.8(6) . . ?
O4 C90 C86 108.6(5) . . ?
O4 C90 C121 108.8(5) . . ?
O4 C90 C123 106.0(5) . . ?
C86 C90 C121 110.6(5) . . ?
C86 C90 C123 111.0(5) . . ?
C123 C90 C121 111.7(6) . . ?
C84 C91 H91A 109.5 . . ?
C84 C91 H91B 109.5 . . ?
C84 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O1 C92 C89 106.1(5) . . ?
O1 C92 C127 106.9(5) . . ?
O1 C92 C128 111.2(6) . . ?
C89 C92 C127 111.8(5) . . ?
C89 C92 C128 109.3(5) . . ?
C128 C92 C127 111.5(6) . . ?
C78 C93 C112 107.0(5) . . ?
C115 C93 C78 110.9(5) . . ?
C115 C93 C112 110.2(4) . . ?
C115 C93 C120 110.8(5) . . ?
C120 C93 C78 109.2(4) . . ?
C120 C93 C112 108.6(5) . . ?
C66 C94 H94A 109.5 . . ?
C66 C94 H94B 109.5 . . ?
C66 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C69 C95 H95A 109.5 . . ?
C69 C95 H95B 109.5 . . ?
C69 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C77 C96 C97 176.3(6) . . ?
O3 C97 C96 108.0(5) . . ?
O3 C97 C124 106.0(7) . . ?
O3 C97 C126 111.1(6) . . ?
C96 C97 C124 107.8(6) . . ?
C126 C97 C96 110.1(6) . . ?
C126 C97 C124 113.7(8) . . ?
C82 C98 C110 108.2(5) . . ?
C82 C98 C122 109.4(5) . . ?
C110 C98 C122 109.3(6) . . ?
C117 C98 C82 110.2(5) . . ?
C117 C98 C110 109.8(5) . . ?
C117 C98 C122 110.0(6) . . ?
C62 C99 C114 108.4(5) . . ?
C108 C99 C62 109.6(5) . . ?
C108 C99 C113 110.2(5) . . ?
C108 C99 C114 109.8(5) . . ?
C113 C99 C62 109.0(5) . . ?
C113 C99 C114 109.9(5) . . ?
C68 C100 H10C 109.5 . . ?
C68 C100 H10D 109.5 . . ?
C68 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C69 C101 H10F 109.5 . . ?
C69 C101 H10G 109.5 . . ?
C69 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C55 C102 H10I 109.5 . . ?
C55 C102 H10J 109.5 . . ?
C55 C102 H10K 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C68 C103 H10L 109.5 . . ?
C68 C103 H10M 109.5 . . ?
C68 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C68 C104 H10O 109.5 . . ?
C68 C104 H10P 109.5 . . ?
C68 C104 H10Q 109.5 . . ?
H10O C104 H10P 109.5 . . ?
H10O C104 H10Q 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
C69 C105 H10R 109.5 . . ?
C69 C105 H10S 109.5 . . ?
C69 C105 H10T 109.5 . . ?
H10R C105 H10S 109.5 . . ?
H10R C105 H10T 109.5 . . ?
H10S C105 H10T 109.5 . . ?
C55 C106 H10U 109.5 . . ?
C55 C106 H10V 109.5 . . ?
C55 C106 H10W 109.5 . . ?
H10U C106 H10V 109.5 . . ?
H10U C106 H10W 109.5 . . ?
H10V C106 H10W 109.5 . . ?
C66 C107 H 109.5 . . ?
C66 C107 H10X 109.5 . . ?
C66 C107 H10Y 109.5 . . ?
H C107 H10X 109.5 . . ?
H C107 H10Y 109.5 . . ?
H10X C107 H10Y 109.5 . . ?
C99 C108 H10Z 109.5 . . ?
C99 C108 HA 109.5 . . ?
C99 C108 HB 109.5 . . ?
H10Z C108 HA 109.5 . . ?
H10Z C108 HB 109.5 . . ?
HA C108 HB 109.5 . . ?
C66 C109 H10 109.5 . . ?
C66 C109 HC 109.5 . . ?
C66 C109 HD 109.5 . . ?
H10 C109 HC 109.5 . . ?
H10 C109 HD 109.5 . . ?
HC C109 HD 109.5 . . ?
C98 C110 H11C 109.5 . . ?
C98 C110 H11D 109.5 . . ?
C98 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C55 C111 H11F 109.5 . . ?
C55 C111 H11G 109.5 . . ?
C55 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C93 C112 H11I 109.5 . . ?
C93 C112 H11J 109.5 . . ?
C93 C112 H11K 109.5 . . ?
H11I C112 H11J 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C99 C113 H11L 109.5 . . ?
C99 C113 H11M 109.5 . . ?
C99 C113 H11N 109.5 . . ?
H11L C113 H11M 109.5 . . ?
H11L C113 H11N 109.5 . . ?
H11M C113 H11N 109.5 . . ?
C99 C114 H11O 109.5 . . ?
C99 C114 H11P 109.5 . . ?
C99 C114 H11Q 109.5 . . ?
H11O C114 H11P 109.5 . . ?
H11O C114 H11Q 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
C93 C115 H11R 109.5 . . ?
C93 C115 H11S 109.5 . . ?
C93 C115 H11T 109.5 . . ?
H11R C115 H11S 109.5 . . ?
H11R C115 H11T 109.5 . . ?
H11S C115 H11T 109.5 . . ?
C84 C116 H11U 109.5 . . ?
C84 C116 H11V 109.5 . . ?
C84 C116 H11W 109.5 . . ?
H11U C116 H11V 109.5 . . ?
H11U C116 H11W 109.5 . . ?
H11V C116 H11W 109.5 . . ?
C98 C117 H11X 109.5 . . ?
C98 C117 H11Y 109.5 . . ?
C98 C117 HE 109.5 . . ?
H11X C117 H11Y 109.5 . . ?
H11X C117 HE 109.5 . . ?
H11Y C117 HE 109.5 . . ?
C84 C118 H11Z 109.5 . . ?
C84 C118 HF 109.5 . . ?
C84 C118 HG 109.5 . . ?
H11Z C118 HF 109.5 . . ?
H11Z C118 HG 109.5 . . ?
HF C118 HG 109.5 . . ?
C70 C119 H11 109.5 . . ?
C70 C119 HH 109.5 . . ?
C70 C119 HI 109.5 . . ?
H11 C119 HH 109.5 . . ?
H11 C119 HI 109.5 . . ?
HH C119 HI 109.5 . . ?
C93 C120 H12C 109.5 . . ?
C93 C120 H12D 109.5 . . ?
C93 C120 H12E 109.5 . . ?
H12C C120 H12D 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C90 C121 H12F 109.5 . . ?
C90 C121 H12G 109.5 . . ?
C90 C121 H12H 109.5 . . ?
H12F C121 H12G 109.5 . . ?
H12F C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C98 C122 H12I 109.5 . . ?
C98 C122 H12J 109.5 . . ?
C98 C122 H12K 109.5 . . ?
H12I C122 H12J 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C90 C123 H12L 109.5 . . ?
C90 C123 H12M 109.5 . . ?
C90 C123 H12N 109.5 . . ?
H12L C123 H12M 109.5 . . ?
H12L C123 H12N 109.5 . . ?
H12M C123 H12N 109.5 . . ?
C97 C124 H12O 109.5 . . ?
C97 C124 H12P 109.5 . . ?
C97 C124 H12Q 109.5 . . ?
H12O C124 H12P 109.5 . . ?
H12O C124 H12Q 109.5 . . ?
H12P C124 H12Q 109.5 . . ?
C70 C125 H12R 109.5 . . ?
C70 C125 H12S 109.5 . . ?
C70 C125 H12T 109.5 . . ?
H12R C125 H12S 109.5 . . ?
H12R C125 H12T 109.5 . . ?
H12S C125 H12T 109.5 . . ?
C97 C126 H12U 109.5 . . ?
C97 C126 H12V 109.5 . . ?
C97 C126 H12W 109.5 . . ?
H12U C126 H12V 109.5 . . ?
H12U C126 H12W 109.5 . . ?
H12V C126 H12W 109.5 . . ?
C92 C127 H12X 109.5 . . ?
C92 C127 H12Y 109.5 . . ?
C92 C127 HJ 109.5 . . ?
H12X C127 H12Y 109.5 . . ?
H12X C127 HJ 109.5 . . ?
H12Y C127 HJ 109.5 . . ?
C92 C128 H12Z 109.5 . . ?
C92 C128 HK 109.5 . . ?
C92 C128 HL 109.5 . . ?
H12Z C128 HK 109.5 . . ?
H12Z C128 HL 109.5 . . ?
HK C128 HL 109.5 . . ?
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 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.5(15) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 114.0(11) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C3 C4 C5 116.3(10) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C6 C5 C4 108.6(8) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
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 . . ?
C9 C8 C7 111.8(18) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1A C2A H2AA 108.9 . . ?
C1A C2A H2AB 108.9 . . ?
H2AA C2A H2AB 107.7 . . ?
C3A C2A C1A 113.4(17) . . ?
C3A C2A H2AA 108.9 . . ?
C3A C2A H2AB 108.9 . . ?
C2A C3A H3AA 107.8 . . ?
C2A C3A H3AB 107.8 . . ?
C2A C3A C4A 118.1(14) . . ?
H3AA C3A H3AB 107.1 . . ?
C4A C3A H3AA 107.8 . . ?
C4A C3A H3AB 107.8 . . ?
C3A C4A H4AA 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
C3A C4A C5A 114.4(12) . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A H4AA 108.7 . . ?
C5A C4A H4AB 108.7 . . ?
C6 C5A H5AA 109.6 . . ?
C6 C5A H5AB 109.6 . . ?
C4A C5A C6 110.1(12) . . ?
C4A C5A H5AA 109.6 . . ?
C4A C5A H5AB 109.6 . . ?
H5AA C5A H5AB 108.1 . . ?
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 H8AA 109.1 . . ?
C9 C8A H8AB 109.1 . . ?
C7A C8A C9 112.5(16) . . ?
C7A C8A H8AA 109.1 . . ?
C7A C8A H8AB 109.1 . . ?
H8AA C8A H8AB 107.8 . . ?
C1B O1B H1BA 109.5 . . ?
O1B C1B H1BB 110.6 . . ?
O1B C1B H1BC 110.6 . . ?
O1B C1B H1BD 110.3 . . ?
O1B C1B H1BE 110.3 . . ?
O1B C1B C2B 105.7(6) . . ?
O1B C1B C2C 107.0(8) . . ?
H1BB C1B H1BC 108.7 . . ?
H1BD C1B H1BE 108.6 . . ?
C2B C1B H1BB 110.6 . . ?
C2B C1B H1BC 110.6 . . ?
C2C C1B H1BD 110.3 . . ?
C2C C1B H1BE 110.3 . . ?
Br1B C2B H2BA 108.4 . . ?
C1B C2B Br1B 103.2(6) . . ?
C1B C2B H2BA 108.4 . . ?
C3B C2B Br1B 112.5(7) . . ?
C3B C2B C1B 115.7(8) . . ?
C3B C2B H2BA 108.4 . . ?
Br2B C3B H3BA 108.5 . . ?
C2B C3B Br2B 108.0(6) . . ?
C2B C3B H3BA 108.5 . . ?
C2B C3B C4B 115.4(11) . . ?
C4B C3B Br2B 107.8(8) . . ?
C4B C3B H3BA 108.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Br1B C2C H2C 111.2 . . ?
C1B C2C Br1B 104.3(9) . . ?
C1B C2C H2C 111.2 . . ?
C3C C2C Br1B 105.3(10) . . ?
C3C C2C C1B 113.2(11) . . ?
C3C C2C H2C 111.2 . . ?
Br2B C3C H3C 107.0 . . ?
C2C C3C Br2B 108.1(9) . . ?
C2C C3C H3C 107.0 . . ?
C4C C3C Br2B 105.7(11) . . ?
C4C C3C C2C 121.3(15) . . ?
C4C C3C H3C 107.0 . . ?
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 C92 1.435(8) . ?
O2 H2 0.8200 . ?
O2 C70 1.438(7) . ?
O3 H3 0.8200 . ?
O3 C97 1.432(8) . ?
O4 H4 0.8200 . ?
O4 C90 1.444(7) . ?
O5 C36 1.383(5) . ?
O5 C73 1.405(6) . ?
O6 C73 1.415(6) . ?
O6 C76 1.388(6) . ?
O7 C80 1.421(7) . ?
O7 C85 1.380(6) . ?
O8 C47 1.391(5) . ?
O8 C80 1.400(6) . ?
O9 C38 1.387(5) . ?
O9 C61 1.420(6) . ?
O10 C32 1.382(5) . ?
O10 C61 1.419(5) . ?
O11 C26 1.396(6) . ?
O11 C54 1.415(6) . ?
O12 C25 1.391(5) . ?
O12 C54 1.419(6) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C58 1.528(8) . ?
C6 C5 1.510(11) . ?
C6 C5A 1.593(15) . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 C10 1.518(8) . ?
C9 C8 1.467(16) . ?
C9 C8A 1.520(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.527(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.534(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C45 1.542(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.539(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.535(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.512(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.532(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C39 1.539(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.495(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.535(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.523(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.525(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C57 1.534(7) . ?
C25 C29 1.397(6) . ?
C25 C60 1.403(6) . ?
C26 C31 1.389(6) . ?
C26 C42 1.401(6) . ?
C27 H27 0.9300 . ?
C27 C29 1.392(6) . ?
C27 C34 1.389(6) . ?
C28 C38 1.389(7) . ?
C28 C45 1.516(6) . ?
C28 C50 1.404(6) . ?
C29 C39 1.527(6) . ?
C30 C32 1.394(6) . ?
C30 C37 1.396(6) . ?
C30 C45 1.527(7) . ?
C31 C37 1.399(6) . ?
C31 C39 1.520(6) . ?
C32 C42 1.401(7) . ?
C33 C49 1.314(7) . ?
C33 C55 1.536(7) . ?
C33 C67 1.442(6) . ?
C34 C36 1.400(6) . ?
C34 C57 1.524(6) . ?
C35 C40 1.316(7) . ?
C35 C52 1.431(6) . ?
C35 C68 1.528(6) . ?
C36 C60 1.396(6) . ?
C37 H37 0.9300 . ?
C38 C83 1.403(6) . ?
C39 H39 0.9800 . ?
C40 C41 1.316(7) . ?
C41 C66 1.519(7) . ?
C41 C77 1.443(7) . ?
C42 C53 1.422(6) . ?
C43 C47 1.396(8) . ?
C43 C50 1.391(6) . ?
C43 C58 1.520(6) . ?
C44 C49 1.310(7) . ?
C44 C72 1.444(7) . ?
C44 C84 1.530(7) . ?
C45 H45 0.9800 . ?
C46 H46 0.9300 . ?
C46 C48 1.396(8) . ?
C46 C51 1.410(7) . ?
C47 C83 1.390(7) . ?
C48 C58 1.515(7) . ?
C48 C85 1.394(7) . ?
C50 H50 0.9300 . ?
C51 C57 1.523(7) . ?
C51 C76 1.392(7) . ?
C52 C71 1.216(6) . ?
C53 C67 1.203(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C102 1.524(7) . ?
C55 C106 1.544(8) . ?
C55 C111 1.527(8) . ?
C56 C63 1.416(7) . ?
C56 C76 1.391(7) . ?
C56 C85 1.416(7) . ?
C57 H57 0.9800 . ?
C58 H58 0.9800 . ?
C59 C69 1.539(7) . ?
C59 C74 1.306(8) . ?
C59 C79 1.449(7) . ?
C60 C71 1.429(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C64 1.313(8) . ?
C62 C65 1.439(7) . ?
C62 C99 1.529(8) . ?
C63 C88 1.205(8) . ?
C64 C82 1.306(8) . ?
C65 C81 1.203(7) . ?
C66 C94 1.525(7) . ?
C66 C107 1.544(8) . ?
C66 C109 1.517(8) . ?
C68 C100 1.541(7) . ?
C68 C103 1.538(7) . ?
C68 C104 1.530(7) . ?
C69 C95 1.534(8) . ?
C69 C101 1.529(8) . ?
C69 C105 1.536(7) . ?
C70 C75 1.474(7) . ?
C70 C119 1.521(8) . ?
C70 C125 1.506(10) . ?
C72 C86 1.206(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C78 1.318(8) . ?
C75 C79 1.203(8) . ?
C77 C96 1.207(8) . ?
C78 C88 1.433(7) . ?
C78 C93 1.537(7) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C83 1.426(7) . ?
C82 C87 1.436(8) . ?
C82 C98 1.531(8) . ?
C84 C91 1.528(7) . ?
C84 C116 1.535(8) . ?
C84 C118 1.524(8) . ?
C86 C90 1.476(7) . ?
C87 C89 1.207(9) . ?
C89 C92 1.462(8) . ?
C90 C121 1.523(8) . ?
C90 C123 1.507(9) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C127 1.517(9) . ?
C92 C128 1.500(9) . ?
C93 C112 1.550(8) . ?
C93 C115 1.522(8) . ?
C93 C120 1.535(8) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.481(8) . ?
C97 C124 1.522(11) . ?
C97 C126 1.478(10) . ?
C98 C110 1.540(9) . ?
C98 C117 1.511(9) . ?
C98 C122 1.545(9) . ?
C99 C108 1.522(8) . ?
C99 C113 1.529(8) . ?
C99 C114 1.530(8) . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
C102 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C103 H10M 0.9600 . ?
C103 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C104 H10P 0.9600 . ?
C104 H10Q 0.9600 . ?
C105 H10R 0.9600 . ?
C105 H10S 0.9600 . ?
C105 H10T 0.9600 . ?
C106 H10U 0.9600 . ?
C106 H10V 0.9600 . ?
C106 H10W 0.9600 . ?
C107 H 0.9600 . ?
C107 H10X 0.9600 . ?
C107 H10Y 0.9600 . ?
C108 H10Z 0.9600 . ?
C108 HA 0.9600 . ?
C108 HB 0.9600 . ?
C109 H10 0.9600 . ?
C109 HC 0.9600 . ?
C109 HD 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 HE 0.9600 . ?
C118 H11Z 0.9600 . ?
C118 HF 0.9600 . ?
C118 HG 0.9600 . ?
C119 H11 0.9600 . ?
C119 HH 0.9600 . ?
C119 HI 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 HJ 0.9600 . ?
C128 H12Z 0.9600 . ?
C128 HK 0.9600 . ?
C128 HL 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.530(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.509(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.515(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.547(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.541(17) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.503(19) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.514(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.523(15) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A C8A 1.514(17) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
Br1B C2B 2.003(9) . ?
Br1B C2C 1.950(16) . ?
Br2B C3B 1.982(9) . ?
Br2B C3C 1.972(12) . ?
O1B H1BA 0.8200 . ?
O1B C1B 1.473(8) . ?
C1B H1BB 0.9700 . ?
C1B H1BC 0.9700 . ?
C1B H1BD 0.9700 . ?
C1B H1BE 0.9700 . ?
C1B C2B 1.570(11) . ?
C1B C2C 1.602(16) . ?
C2B H2BA 0.9800 . ?
C2B C3B 1.518(13) . ?
C3B H3BA 0.9800 . ?
C3B C4B 1.536(13) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C2C H2C 0.9800 . ?
C2C C3C 1.519(18) . ?
C3C H3C 0.9800 . ?
C3C C4C 1.475(17) . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336210
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
-8.0000 6.0002 10.9987 -1.0018 -0.0748 0.0878
8.0000 -6.0002 -10.9987 1.0018 0.0748 -0.0878
-0.0002 -6.9997 24.0002 -0.0256 0.6793 0.7607
4.0000 0.0001 26.0017 -0.1028 0.9806 0.1320
7.0001 6.9998 13.0025 -0.0294 0.7857 -0.6318
-7.0001 -6.9998 -15.0026 0.0588 -0.8448 0.6078
-6.0000 -2.0000 -22.0022 -0.0023 -0.9772 0.1412
-3.0001 4.0002 25.0002 -0.7646 0.5960 0.1655
-1.0000 9.0000 20.0008 -0.7852 0.5758 -0.3221
2.0001 10.9998 8.0014 -0.4925 0.3892 -0.7365
-5.0002 -3.9997 21.9991 -0.4860 0.3672 0.7596
-1.0001 -10.9999 -13.0013 0.6359 -0.4838 0.6313
5.0002 8.9997 -11.9985 0.1050 -0.0506 -0.9769
-6.0000 8.0001 13.9994 -0.9997 0.1286 -0.1013
-8.0001 -1.9996 17.9984 -0.7305 0.0981 0.7118
-6.0000 9.0001 6.9993 -0.9435 -0.0740 -0.2529
-2.9999 11.9999 1.0000 -0.7858 -0.0790 -0.6627
-10.0000 3.0002 -5.0024 -0.7659 -0.6664 0.1882
-3.9999 9.9999 -11.0006 -0.5857 -0.4951 -0.6267
9.0000 -3.0001 8.0022 0.6518 0.7019 -0.1071
4.0001 8.9999 18.0020 -0.4062 0.7824 -0.5715
1.0001 10.9999 14.0013 -0.6506 0.5133 -0.6193
-4.9999 3.9999 -22.0016 -0.2131 -0.8986 -0.3088
-8.0000 -0.9999 -18.0025 -0.2477 -0.9611 0.2119
