#------------------------------------------------------------------------------
#$Date: 2022-06-07 10:07:50 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562180.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_1562180
loop_
_publ_author_name
'Hou, Min'
'Xu, Mengmeng'
'Yang, Baochao'
'He, Haibing'
'Gao, Shuanhu'
_publ_section_title
;
 Construction of polycyclic structures with vicinal all-carbon quaternary
 stereocenters via an enantioselective photoenolization/Diels-Alder
 reaction.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7575
_journal_page_last               7582
_journal_paper_doi               10.1039/d1sc00883h
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C67 H102 O4'
_chemical_formula_sum            'C67 H102 O4'
_chemical_formula_weight         971.48
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.74070(10)
_cell_length_b                   27.9256(2)
_cell_length_c                   27.9774(2)
_cell_measurement_reflns_used    74253
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9410
_cell_measurement_theta_min      4.0300
_cell_volume                     13860.55(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  12.00   1.00    2.00    --    0.00  38.00-150.00   30
  2  ω    -30.00   7.00   1.00    2.00    --    0.00  77.00-120.00   37
  3  ω    -23.00  78.00   1.00    2.00    --    0.00  57.00  90.00  101
  4  ω     50.00  76.00   1.00    2.00    --    0.00  77.00-120.00   26
  5  ω    -19.00  84.00   1.00    2.00    --    0.00  38.00 -30.00  103
  6  ω     22.00  86.00   1.00    2.00    --    0.00  38.00-150.00   64
  7  ω    -17.00  86.00   1.00    2.00    --    0.00  38.00  30.00  103
  8  ω    -15.00  13.00   1.00    2.00    --    0.00  57.00-120.00   28
  9  ω    -18.00  20.00   1.00    2.00    --    0.00  38.00 150.00   38
 10  ω     -3.00  23.00   1.00    2.00    --    0.00 -57.00 -90.00   26
 11  ω    -89.00 -64.00   1.00    2.00    --    0.00 -57.00 -90.00   25
 12  ω     39.00  88.00   1.00    2.00    --    0.00  38.00 150.00   49
 13  ω    -27.00  70.00   1.00    2.00    --    0.00  82.00 150.00   97
 14  ω     46.00  84.00   1.00    2.00    --    0.00  57.00-120.00   38
 15  ω     19.00  45.00   1.00    2.00    --    0.00  77.00-120.00   26
 16  ω     64.00  90.00   1.00    5.00    --   95.80  79.00-130.44   26
 17  ω    154.00 182.00   1.00    5.00    --   95.80  79.00 110.44   28
 18  ω     68.00 184.00   1.00    5.00    --   95.80  69.00-145.88  116
 19  ω     64.00  89.00   1.00    5.00    --   95.80  79.00 110.44   25
 20  ω     66.00  91.00   1.00    5.00    --   95.80  75.00 171.06   25
 21  ω     71.00 168.00   1.00    5.00    --   95.80  60.00-151.59   97
 22  ω    145.00 172.00   1.00    5.00    --   95.80  47.00 111.64   27
 23  ω     96.00 124.00   1.00    5.00    --   95.80  76.00  19.54   28
 24  ω    127.00 163.00   1.00    5.00    --   95.80  76.00  19.54   36
 25  ω     65.00  90.00   1.00    5.00    --   95.80  77.00  79.18   25
 26  ω     67.00  92.00   1.00    5.00    --   95.80  71.00 157.29   25
 27  ω     65.00  91.00   1.00    5.00    --   95.80 -82.00  60.00   26
 28  ω     93.00 122.00   1.00    5.00    --   95.80 -82.00  60.00   29
 29  ω      6.00 125.00   1.00    5.00    --   95.80 -82.00-120.00  119
 30  ω     71.00 183.00   1.00    5.00    --   95.80  61.00 120.00  112
 31  ω     65.00  93.00   1.00    5.00    --   95.80  76.00  19.54   28
 32  ω     67.00  95.00   1.00    5.00    --   95.80  73.00  -4.26   28
 33  ω    149.00 175.00   1.00    5.00    --   95.80  72.00 -95.65   26
 34  ω     66.00  92.00   1.00    5.00    --   95.80  74.00 -36.99   26
 35  ω    107.00 171.00   1.00    5.00    --   95.80  78.00 -74.27   64
 36  ω     67.00  95.00   1.00    5.00    --   95.80  72.00 -95.65   28
 37  ω    146.00 183.00   1.00    5.00    --   95.80  71.00 -37.81   37
 38  ω     63.00  88.00   1.00    5.00    --   95.80  82.00-150.00   25
 39  ω     65.00 101.00   1.00    5.00    --   95.80  77.00  60.00   36
 40  ω     63.00  88.00   1.00    5.00    --   95.80  82.00-120.00   25
 41  ω     65.00  90.00   1.00    5.00    --   95.80  77.00 -90.00   25
 42  ω     63.00  89.00   1.00    5.00    --   95.80  82.00-180.00   26
 43  ω     63.00 128.00   1.00    5.00    --   95.80 -82.00 150.00   65
 44  ω     63.00  89.00   1.00    5.00    --   95.80  82.00   0.00   26
 45  ω     65.00  90.00   1.00    5.00    --   95.80  78.00 -74.27   25
 46  ω      7.00 126.00   1.00    5.00    --   95.80 -82.00  30.00  119
 47  ω     63.00  88.00   1.00    5.00    --   95.80  82.00 150.00   25
 48  ω     65.00  91.00   1.00    5.00    --   95.80  77.00 -60.00   26
 49  ω     65.00  91.00   1.00    5.00    --   95.80  77.00  90.00   26
 50  ω     65.00  90.00   1.00    5.00    --   95.80  77.00 120.00   25
 51  ω     63.00  89.00   1.00    5.00    --   95.80  82.00  30.00   26
 52  ω     65.00  90.00   1.00    5.00    --   95.80  77.00-180.00   25
 53  ω     95.00 121.00   1.00    5.00    --   95.80  77.00-180.00   26
 54  ω     65.00  94.00   1.00    5.00    --   95.80  77.00 -30.00   29
 55  ω     65.00 184.00   1.00    5.00    --   95.80  77.00  30.00  119
 56  ω     63.00  88.00   1.00    5.00    --   95.80  82.00 -90.00   25
 57  ω    114.00 140.00   1.00    5.00    --   95.80  82.00 -90.00   26
 58  ω     63.00  89.00   1.00    5.00    --   95.80  82.00  60.00   26
 59  ω     65.00  91.00   1.00    5.00    --   95.80  77.00-120.00   26
 60  ω     75.00 162.00   1.00    5.00    --   95.80  45.00 -90.00   87
 61  ω     66.00  91.00   1.00    5.00    --   95.80  74.00 136.01   25
 62  ω     65.00 137.00   1.00    5.00    --   95.80  77.00   0.00   72
 63  ω     71.00 140.00   1.00    5.00    --   95.80  61.00 -50.25   69
 64  ω     63.00  89.00   1.00    5.00    --   95.80  82.00 -30.00   26
 65  ω     99.00 125.00   1.00    5.00    --   95.80 -82.00-180.00   26
 66  ω    103.00 185.00   1.00    5.00    --   95.80  82.00  90.00   82
 67  ω     64.00 183.00   1.00    5.00    --   95.80  79.00  43.90  119
 68  ω      6.00  82.00   1.00    5.00    --   95.80 -82.00-180.00   76
 69  ω     63.00  88.00   1.00    5.00    --   95.80  82.00  90.00   25
 70  ω     48.00 125.00   1.00    5.00    --   95.80 -82.00   0.00   77
 71  ω     67.00 124.00   1.00    5.00    --   95.80 -82.00 -60.00   57
 72  ω    107.00 174.00   1.00    5.00    --   95.80  79.00-130.44   67
 73  ω     70.00 161.00   1.00    5.00    --   95.80  62.00 167.74   91
 74  ω     67.00  92.00   1.00    5.00    --   95.80  71.00 -37.81   25
 75  ω     75.00 111.00   1.00    5.00    --   95.80  47.00 111.64   36
 76  ω     72.00 182.00   1.00    5.00    --   95.80  56.00 -33.58  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0366676000
_diffrn_orient_matrix_UB_12      -0.0151649000
_diffrn_orient_matrix_UB_13      0.0475627000
_diffrn_orient_matrix_UB_21      0.0784743000
_diffrn_orient_matrix_UB_22      0.0031229000
_diffrn_orient_matrix_UB_23      -0.0233437000
_diffrn_orient_matrix_UB_31      0.0058886000
_diffrn_orient_matrix_UB_32      0.0529580000
_diffrn_orient_matrix_UB_33      0.0150153000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            384609
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.827
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 10967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         28172
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0413
_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)+(0.0534P)²+2.1909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                26055
_reflns_number_total             28172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00883h2.cif
_cod_data_source_block           exp_683
_cod_depositor_comments
;
Adding full bibliography for 1562171--1562180.cif.

2022-05-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C134 H204 O8'
_cod_original_formula_weight         1942.96
_cod_original_formula_moiety         '2(C67 H102 O4)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        13860.56(16)
_cod_database_code               1562180
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.823
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C120, C123
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C120, C121
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C120, C122
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C116, C119
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C116, C118
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C120 \\sim C123: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C108 \\sim C110: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C108 \\sim C111: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C109 \\sim C108: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C120 \\sim C121: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C123 \\sim C120: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C122 \\sim C120: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C33 \\sim C36: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C33 \\sim C35: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C33 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C37 \\sim C38: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C40 \\sim C37: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C37 \\sim C39: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4.a Ternary CH refined with riding coordinates:
 C125(H125), C126(H126), C127(H127), C130(H130), C58(H58), C59(H59), C60(H60),
 C63(H63)
4.b Aromatic/amide H refined with riding coordinates:
 C69(H69), C71(H71), C73(H73), C75(H75), C77(H77), C79(H79), C81(H81),
 C83(H83), C85(H85), C87(H87), C89(H89), C91(H91), C2(H2), C4(H4A), C6(H6),
 C8(H8), C10(H10), C12(H12), C14(H14), C16(H16), C18(H18), C20(H20), C22(H22),
 C24(H24)
4.c Tetrahedral OH refined with riding coordinates:
 O5(H5), O3(H3)
4.d Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C101(H10A,H10B,H10C),
 C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C109(H10S,H10T,H10U), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C113(H11G,H11H,H11I), C114(H11J,H11K,H11L), C115(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C118(H11S,H11T,H11U), C119(H11V,H11W,H11X),
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C128(H12J,
 H12K,H12L), C129(H12M,H12N,H12O), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.547
_oxdiff_exptl_absorpt_empirical_full_min 0.427
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 0.01621(7) 0.58747(5) 0.29786(5) 0.0200(3) Uani 1 1 d . . . . .
O2 O -0.03040(7) 0.51708(5) 0.32611(5) 0.0222(3) Uani 1 1 d . . . . .
O4 O 0.15879(8) 0.47022(6) 0.34177(5) 0.0251(3) Uani 1 1 d . . . . .
O5 O 0.35349(7) 0.52410(5) 0.32777(5) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.335132 0.551027 0.326649 0.034 Uiso 1 1 calc R . . . .
O6 O 0.53827(7) 0.47380(5) 0.30680(5) 0.0201(3) Uani 1 1 d . . . . .
O7 O 0.48712(7) 0.40112(5) 0.28987(5) 0.0202(3) Uani 1 1 d . . . . .
O8 O 0.29412(8) 0.44156(5) 0.30574(5) 0.0224(3) Uani 1 1 d . . . . .
C68 C 0.37311(11) 0.41144(8) 0.44577(7) 0.0238(4) Uani 1 1 d . . . . .
C69 C 0.35593(11) 0.42370(7) 0.39868(7) 0.0201(4) Uani 1 1 d . . . . .
H69 H 0.338347 0.454343 0.391943 0.024 Uiso 1 1 calc R . . . .
C70 C 0.36461(10) 0.39088(7) 0.36148(7) 0.0185(4) Uani 1 1 d . . . . .
C71 C 0.38736(11) 0.34440(7) 0.37175(7) 0.0223(4) Uani 1 1 d . . . . .
H71 H 0.394199 0.322622 0.346977 0.027 Uiso 1 1 calc R . . . .
C72 C 0.40018(13) 0.32988(8) 0.41935(8) 0.0288(5) Uani 1 1 d . . . . .
C73 C 0.39442(13) 0.36435(8) 0.45506(8) 0.0286(5) Uani 1 1 d . . . . .
H73 H 0.405237 0.355602 0.486394 0.034 Uiso 1 1 calc R . . . .
C74 C 0.35402(11) 0.31005(7) 0.21131(7) 0.0207(4) Uani 1 1 d . . . . .
C75 C 0.28699(11) 0.28735(8) 0.22282(7) 0.0232(4) Uani 1 1 d . . . . .
H75 H 0.272455 0.260564 0.205349 0.028 Uiso 1 1 calc R . . . .
C76 C 0.24050(11) 0.30340(7) 0.25987(7) 0.0204(4) Uani 1 1 d . . . . .
C77 C 0.26453(11) 0.34217(7) 0.28670(7) 0.0198(4) Uani 1 1 d . . . . .
H77 H 0.234704 0.352957 0.311825 0.024 Uiso 1 1 calc R . . . .
C78 C 0.33281(10) 0.36557(7) 0.27688(7) 0.0174(4) Uani 1 1 d . . . . .
C79 C 0.37540(11) 0.34963(7) 0.23862(7) 0.0197(4) Uani 1 1 d . . . . .
H79 H 0.419593 0.365764 0.230867 0.024 Uiso 1 1 calc R . . . .
C80 C 0.45201(11) 0.62147(7) 0.41865(7) 0.0209(4) Uani 1 1 d . . . . .
C81 C 0.42286(11) 0.59210(7) 0.38293(7) 0.0184(4) Uani 1 1 d . . . . .
H81 H 0.372988 0.595982 0.373461 0.022 Uiso 1 1 calc R . . . .
C82 C 0.46666(10) 0.55712(7) 0.36114(7) 0.0177(4) Uani 1 1 d . . . . .
C83 C 0.54158(11) 0.55144(7) 0.37534(7) 0.0229(4) Uani 1 1 d . . . . .
H83 H 0.570751 0.527612 0.361300 0.027 Uiso 1 1 calc R . . . .
C84 C 0.57339(12) 0.58078(8) 0.41011(8) 0.0259(4) Uani 1 1 d . . . . .
C85 C 0.52775(12) 0.61580(8) 0.43124(8) 0.0249(4) Uani 1 1 d . . . . .
H85 H 0.548428 0.635872 0.454298 0.030 Uiso 1 1 calc R . . . .
C86 C 0.53725(12) 0.59239(8) 0.21961(8) 0.0278(4) Uani 1 1 d . . . . .
C87 C 0.48521(14) 0.58692(9) 0.18260(8) 0.0322(5) Uani 1 1 d . . . . .
H87 H 0.496404 0.599898 0.152822 0.039 Uiso 1 1 calc R . . . .
C88 C 0.41738(13) 0.56285(8) 0.18854(8) 0.0295(5) Uani 1 1 d . . . . .
C89 C 0.40077(12) 0.54487(7) 0.23399(7) 0.0228(4) Uani 1 1 d . . . . .
H89 H 0.354967 0.529515 0.239129 0.027 Uiso 1 1 calc R . . . .
C90 C 0.45111(11) 0.54947(7) 0.27141(7) 0.0195(4) Uani 1 1 d . . . . .
C91 C 0.51886(11) 0.57333(7) 0.26377(7) 0.0221(4) Uani 1 1 d . . . . .
H91 H 0.552673 0.576549 0.288967 0.027 Uiso 1 1 calc R . . . .
C92 C 0.36877(14) 0.44814(8) 0.48648(8) 0.0309(5) Uani 1 1 d . . . . .
C93 C 0.30285(16) 0.43483(9) 0.51954(9) 0.0385(6) Uani 1 1 d . . . . .
H93A H 0.256607 0.435495 0.501732 0.058 Uiso 1 1 calc GR . . . .
H93B H 0.300049 0.457402 0.545353 0.058 Uiso 1 1 calc GR . . . .
H93C H 0.310721 0.403261 0.532180 0.058 Uiso 1 1 calc GR . . . .
C94 C 0.44309(17) 0.44715(11) 0.51492(9) 0.0467(7) Uani 1 1 d . . . . .
H94A H 0.451315 0.415523 0.527317 0.070 Uiso 1 1 calc GR . . . .
H94B H 0.440168 0.469521 0.540908 0.070 Uiso 1 1 calc GR . . . .
H94C H 0.484107 0.455785 0.494266 0.070 Uiso 1 1 calc GR . . . .
C95 C 0.35729(18) 0.49950(9) 0.46823(8) 0.0412(6) Uani 1 1 d . . . . .
H95A H 0.398736 0.508291 0.447988 0.062 Uiso 1 1 calc GR . . . .
H95B H 0.354823 0.521062 0.494912 0.062 Uiso 1 1 calc GR . . . .
H95C H 0.311150 0.501250 0.450395 0.062 Uiso 1 1 calc GR . . . .
C96 C 0.42237(16) 0.27745(9) 0.42947(10) 0.0418(6) Uani 1 1 d . . . . .
C97 C 0.36239(19) 0.24313(9) 0.40623(11) 0.0491(7) Uani 1 1 d . . . . .
H97A H 0.313861 0.249061 0.420212 0.074 Uiso 1 1 calc GR . . . .
H97B H 0.376641 0.210451 0.411860 0.074 Uiso 1 1 calc GR . . . .
H97C H 0.360061 0.248938 0.372447 0.074 Uiso 1 1 calc GR . . . .
C98 C 0.4209(2) 0.26598(11) 0.48182(11) 0.0615(9) Uani 1 1 d . . . . .
H98A H 0.458541 0.284633 0.498017 0.092 Uiso 1 1 calc GR . . . .
H98B H 0.431252 0.232535 0.486346 0.092 Uiso 1 1 calc GR . . . .
H98C H 0.372122 0.273420 0.494622 0.092 Uiso 1 1 calc GR . . . .
C99 C 0.4973(2) 0.26696(13) 0.40682(18) 0.0857(14) Uani 1 1 d . . . . .
H99A H 0.494527 0.273230 0.373127 0.129 Uiso 1 1 calc GR . . . .
H99B H 0.510063 0.233940 0.411917 0.129 Uiso 1 1 calc GR . . . .
H99C H 0.535239 0.286989 0.420926 0.129 Uiso 1 1 calc GR . . . .
C100 C 0.16675(12) 0.27649(7) 0.27057(8) 0.0248(4) Uani 1 1 d . . . . .
C101 C 0.12323(13) 0.26660(10) 0.22384(9) 0.0394(6) Uani 1 1 d . . . . .
H10A H 0.108955 0.296431 0.209389 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.078846 0.248220 0.230827 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.154820 0.248987 0.202222 0.059 Uiso 1 1 calc GR . . . .
C102 C 0.11413(12) 0.30601(8) 0.30174(9) 0.0309(5) Uani 1 1 d . . . . .
H10D H 0.136593 0.310589 0.332616 0.046 Uiso 1 1 calc GR . . . .
H10E H 0.066987 0.289501 0.305257 0.046 Uiso 1 1 calc GR . . . .
H10F H 0.105566 0.336583 0.287015 0.046 Uiso 1 1 calc GR . . . .
C103 C 0.18622(14) 0.22923(9) 0.29503(12) 0.0464(7) Uani 1 1 d . . . . .
H10G H 0.219277 0.210996 0.274865 0.070 Uiso 1 1 calc GR . . . .
H10H H 0.140848 0.211365 0.300678 0.070 Uiso 1 1 calc GR . . . .
H10I H 0.210773 0.235595 0.324943 0.070 Uiso 1 1 calc GR . . . .
C104 C 0.40387(12) 0.29345(8) 0.16970(8) 0.0262(4) Uani 1 1 d . . . . .
C105 C 0.38932(15) 0.24109(9) 0.15651(10) 0.0400(6) Uani 1 1 d . . . . .
H10J H 0.397293 0.221243 0.184060 0.060 Uiso 1 1 calc GR . . . .
H10K H 0.423255 0.231617 0.131510 0.060 Uiso 1 1 calc GR . . . .
H10L H 0.338273 0.237569 0.145673 0.060 Uiso 1 1 calc GR . . . .
C106 C 0.48740(14) 0.29720(12) 0.18310(12) 0.0565(9) Uani 1 1 d . . . . .
H10M H 0.501099 0.330304 0.186278 0.085 Uiso 1 1 calc GR . . . .
H10N H 0.517463 0.282645 0.158546 0.085 Uiso 1 1 calc GR . . . .
H10O H 0.495967 0.281000 0.212871 0.085 Uiso 1 1 calc GR . . . .
C107 C 0.3876(2) 0.32466(12) 0.12674(10) 0.0591(9) Uani 1 1 d . . . . .
H10P H 0.335529 0.321455 0.117963 0.089 Uiso 1 1 calc GR . . . .
H10Q H 0.418844 0.314853 0.100493 0.089 Uiso 1 1 calc GR . . . .
H10R H 0.398088 0.357474 0.134502 0.089 Uiso 1 1 calc GR . . . .
C108 C 0.65697(14) 0.57696(10) 0.42414(11) 0.0444(5) Uani 1 1 d . U . . .
C109 C 0.69770(15) 0.53602(11) 0.39749(12) 0.0519(7) Uani 1 1 d . U . . .
H10S H 0.674361 0.506027 0.405354 0.078 Uiso 1 1 calc GR . . . .
H10T H 0.749733 0.535289 0.406893 0.078 Uiso 1 1 calc GR . . . .
H10U H 0.694340 0.541307 0.363651 0.078 Uiso 1 1 calc GR . . . .
C110 C 0.66579(17) 0.57054(14) 0.47641(12) 0.0595(7) Uani 1 1 d . U . . .
H11A H 0.642963 0.597046 0.492788 0.089 Uiso 1 1 calc GR . . . .
H11B H 0.718423 0.569114 0.484256 0.089 Uiso 1 1 calc GR . . . .
H11C H 0.641701 0.541320 0.486064 0.089 Uiso 1 1 calc GR . . . .
C111 C 0.69774(15) 0.62369(11) 0.40784(12) 0.0525(7) Uani 1 1 d . U . . .
H11D H 0.692824 0.627217 0.373847 0.079 Uiso 1 1 calc GR . . . .
H11E H 0.750164 0.621843 0.416143 0.079 Uiso 1 1 calc GR . . . .
H11F H 0.675319 0.650765 0.423487 0.079 Uiso 1 1 calc GR . . . .
C112 C 0.40508(11) 0.65945(7) 0.44433(7) 0.0223(4) Uani 1 1 d . . . . .
C113 C 0.32223(12) 0.65907(8) 0.42871(9) 0.0302(5) Uani 1 1 d . . . . .
H11G H 0.318839 0.667772 0.395583 0.045 Uiso 1 1 calc GR . . . .
H11H H 0.294282 0.681608 0.447608 0.045 Uiso 1 1 calc GR . . . .
H11I H 0.301687 0.627574 0.433155 0.045 Uiso 1 1 calc GR . . . .
C114 C 0.43769(13) 0.70917(8) 0.43403(8) 0.0292(5) Uani 1 1 d . . . . .
H11J H 0.489429 0.710191 0.444032 0.044 Uiso 1 1 calc GR . . . .
H11K H 0.409395 0.732874 0.451214 0.044 Uiso 1 1 calc GR . . . .
H11L H 0.434698 0.715597 0.400372 0.044 Uiso 1 1 calc GR . . . .
C115 C 0.40741(14) 0.64988(9) 0.49846(8) 0.0326(5) Uani 1 1 d . . . . .
H11M H 0.387288 0.618631 0.504926 0.049 Uiso 1 1 calc GR . . . .
H11N H 0.377801 0.673566 0.514770 0.049 Uiso 1 1 calc GR . . . .
H11O H 0.458601 0.651467 0.509477 0.049 Uiso 1 1 calc GR . . . .
C116 C 0.61009(13) 0.62098(9) 0.21148(9) 0.0361(5) Uani 1 1 d . U . . .
C117 C 0.66309(14) 0.61823(10) 0.25460(10) 0.0429(6) Uani 1 1 d . . . . .
H11P H 0.640116 0.633852 0.281469 0.064 Uiso 1 1 calc GR . . . .
H11Q H 0.709814 0.633820 0.247024 0.064 Uiso 1 1 calc GR . . . .
H11R H 0.672568 0.585281 0.262342 0.064 Uiso 1 1 calc GR . . . .
C118 C 0.58948(16) 0.67339(11) 0.20332(12) 0.0545(8) Uani 1 1 d . U . . .
H11S H 0.558803 0.676065 0.175177 0.082 Uiso 1 1 calc GR . . . .
H11T H 0.634658 0.691860 0.199209 0.082 Uiso 1 1 calc GR . . . .
H11U H 0.562023 0.685212 0.230424 0.082 Uiso 1 1 calc GR . . . .
C119 C 0.65271(19) 0.60090(17) 0.16885(13) 0.0736(11) Uani 1 1 d . U . . .
H11V H 0.663772 0.567697 0.174313 0.110 Uiso 1 1 calc GR . . . .
H11W H 0.698930 0.618292 0.164704 0.110 Uiso 1 1 calc GR . . . .
H11X H 0.622371 0.604027 0.140615 0.110 Uiso 1 1 calc GR . . . .
C120 C 0.36227(16) 0.55386(11) 0.14735(9) 0.0438(5) Uani 1 1 d . U . . .
C121 C 0.3872(2) 0.57759(13) 0.10139(11) 0.0669(8) Uani 1 1 d . U . . .
H12A H 0.390538 0.611564 0.106149 0.100 Uiso 1 1 calc GR . . . .
H12B H 0.351155 0.570910 0.076662 0.100 Uiso 1 1 calc GR . . . .
H12C H 0.435606 0.565345 0.092193 0.100 Uiso 1 1 calc GR . . . .
C122 C 0.35801(17) 0.49986(10) 0.13812(10) 0.0445(6) Uani 1 1 d . U . . .
H12D H 0.406467 0.488410 0.127992 0.067 Uiso 1 1 calc GR . . . .
H12E H 0.321448 0.493582 0.113616 0.067 Uiso 1 1 calc GR . . . .
H12F H 0.343441 0.483735 0.166989 0.067 Uiso 1 1 calc GR . . . .
C123 C 0.28337(18) 0.57069(13) 0.16146(11) 0.0580(7) Uani 1 1 d . U . . .
H12G H 0.267289 0.553868 0.189587 0.087 Uiso 1 1 calc GR . . . .
H12H H 0.248889 0.564322 0.135784 0.087 Uiso 1 1 calc GR . . . .
H12I H 0.284364 0.604462 0.167855 0.087 Uiso 1 1 calc GR . . . .
C124 C 0.55721(10) 0.42616(7) 0.29237(8) 0.0227(4) Uani 1 1 d . . . . .
C125 C 0.46152(10) 0.47453(7) 0.32325(7) 0.0176(4) Uani 1 1 d . . . . .
H125 H 0.460454 0.464280 0.356746 0.021 Uiso 1 1 calc R . . . .
C126 C 0.42593(10) 0.43450(7) 0.29200(7) 0.0173(4) Uani 1 1 d . . . . .
H126 H 0.416367 0.447131 0.259883 0.021 Uiso 1 1 calc R . . . .
C127 C 0.60706(11) 0.40184(8) 0.33030(9) 0.0285(5) Uani 1 1 d . . . . .
H127 H 0.656235 0.417811 0.329594 0.034 Uiso 1 1 calc R . . . .
C128 C 0.62038(14) 0.34913(9) 0.31850(11) 0.0405(6) Uani 1 1 d . . . . .
H12J H 0.572962 0.332585 0.317721 0.061 Uiso 1 1 calc GR . . . .
H12K H 0.652130 0.335091 0.342487 0.061 Uiso 1 1 calc GR . . . .
H12L H 0.644414 0.346582 0.287859 0.061 Uiso 1 1 calc GR . . . .
C129 C 0.57639(13) 0.40661(8) 0.38094(9) 0.0323(5) Uani 1 1 d . . . . .
H12M H 0.571750 0.439900 0.388988 0.048 Uiso 1 1 calc GR . . . .
H12N H 0.610288 0.391352 0.402931 0.048 Uiso 1 1 calc GR . . . .
H12O H 0.527808 0.391588 0.382825 0.048 Uiso 1 1 calc GR . . . .
C130 C 0.59467(12) 0.42944(8) 0.24270(8) 0.0289(5) Uani 1 1 d . . . . .
H130 H 0.609378 0.396932 0.233355 0.035 Uiso 1 1 calc R . . . .
C131 C 0.54186(13) 0.44857(9) 0.20423(8) 0.0321(5) Uani 1 1 d . . . . .
H13A H 0.497656 0.428802 0.202643 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.567118 0.448141 0.173884 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.527536 0.480810 0.211916 0.048 Uiso 1 1 calc GR . . . .
C132 C 0.66608(13) 0.45974(10) 0.24413(10) 0.0414(6) Uani 1 1 d . . . . .
H13D H 0.654574 0.490711 0.257111 0.062 Uiso 1 1 calc GR . . . .
H13E H 0.685585 0.463334 0.212319 0.062 Uiso 1 1 calc GR . . . .
H13F H 0.703071 0.444271 0.263843 0.062 Uiso 1 1 calc GR . . . .
C133 C 0.43307(10) 0.52708(7) 0.32030(7) 0.0176(4) Uani 1 1 d . . . . .
C134 C 0.35455(10) 0.40726(7) 0.30977(7) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.07789(12) 0.41748(7) 0.21031(8) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.10000(11) 0.44032(7) 0.25246(7) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.145675 0.456644 0.253181 0.025 Uiso 1 1 calc R . . . .
C3 C 0.05554(11) 0.43928(7) 0.29334(7) 0.0204(4) Uani 1 1 d . . . . .
C4 C -0.01277(11) 0.41425(7) 0.29209(8) 0.0256(4) Uani 1 1 d . . . . .
H4A H -0.042942 0.413504 0.319267 0.031 Uiso 1 1 calc R . . . .
C5 C -0.03650(12) 0.39047(8) 0.25112(9) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.01052(12) 0.39229(8) 0.21056(8) 0.0276(4) Uani 1 1 d . . . . .
H6 H -0.004106 0.376069 0.183053 0.033 Uiso 1 1 calc R . . . .
C7 C 0.26204(11) 0.67967(7) 0.24715(7) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.23876(11) 0.64637(7) 0.28023(7) 0.0202(4) Uani 1 1 d . . . . .
H8 H 0.269375 0.639922 0.306440 0.024 Uiso 1 1 calc R . . . .
C9 C 0.16999(10) 0.62183(7) 0.27553(7) 0.0185(4) Uani 1 1 d . . . . .
C10 C 0.12523(11) 0.63162(7) 0.23605(7) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.080134 0.615124 0.232068 0.026 Uiso 1 1 calc R . . . .
C11 C 0.14655(12) 0.66578(8) 0.20214(7) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.21416(12) 0.68968(8) 0.20850(8) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.228251 0.713028 0.186537 0.032 Uiso 1 1 calc R . . . .
C13 C 0.10522(11) 0.68316(7) 0.40884(7) 0.0217(4) Uani 1 1 d . . . . .
C14 C 0.11020(11) 0.65590(8) 0.45056(7) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.100894 0.670639 0.479782 0.028 Uiso 1 1 calc R . . . .
C15 C 0.12874(11) 0.60709(8) 0.44995(7) 0.0236(4) Uani 1 1 d . . . . .
C16 C 0.14567(10) 0.58653(7) 0.40588(7) 0.0207(4) Uani 1 1 d . . . . .
H16 H 0.162081 0.554922 0.404856 0.025 Uiso 1 1 calc R . . . .
C17 C 0.13869(10) 0.61207(7) 0.36322(7) 0.0172(4) Uani 1 1 d . . . . .
C18 C 0.11798(10) 0.66003(7) 0.36540(7) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.112493 0.677170 0.337114 0.022 Uiso 1 1 calc R . . . .
C19 C 0.07490(13) 0.37300(8) 0.43890(8) 0.0283(5) Uani 1 1 d . . . . .
C20 C 0.00634(15) 0.38401(9) 0.46090(10) 0.0395(6) Uani 1 1 d . . . . .
H20 H -0.009705 0.365268 0.486425 0.047 Uiso 1 1 calc R . . . .
C21 C -0.03786(15) 0.42113(10) 0.44641(11) 0.0434(7) Uani 1 1 d . . . . .
C22 C -0.01534(13) 0.44867(8) 0.40669(9) 0.0325(5) Uani 1 1 d . . . . .
H22 H -0.045758 0.473590 0.395996 0.039 Uiso 1 1 calc R . . . .
C23 C 0.05237(11) 0.43874(7) 0.38333(8) 0.0235(4) Uani 1 1 d . . . . .
C24 C 0.09711(12) 0.40129(7) 0.40027(7) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.142962 0.395030 0.385421 0.028 Uiso 1 1 calc R . . . .
C25 C 0.12711(13) 0.42212(8) 0.16548(8) 0.0296(5) Uani 1 1 d . . . . .
C26 C 0.09979(18) 0.39029(13) 0.12454(10) 0.0549(8) Uani 1 1 d . . . . .
H26A H 0.103961 0.357270 0.133726 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.130153 0.395990 0.096709 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.048113 0.397608 0.117464 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.12453(17) 0.47431(11) 0.14863(10) 0.0464(7) Uani 1 1 d . . . . .
H27A H 0.073582 0.482793 0.140772 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.155855 0.477992 0.120894 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.142550 0.494831 0.173678 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.20899(14) 0.40851(10) 0.17682(9) 0.0355(5) Uani 1 1 d . . . . .
H28A H 0.228631 0.429857 0.200655 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.238855 0.410911 0.148309 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.210695 0.376233 0.188593 0.053 Uiso 1 1 calc GR . . . .
C29 C -0.11002(12) 0.36130(8) 0.24948(9) 0.0329(5) Uani 1 1 d . . . . .
C30 C -0.09034(14) 0.30821(9) 0.24072(11) 0.0402(6) Uani 1 1 d . . . . .
H30A H -0.063038 0.305251 0.211242 0.060 Uiso 1 1 calc GR . . . .
H30B H -0.135919 0.289766 0.238902 0.060 Uiso 1 1 calc GR . . . .
H30C H -0.059822 0.296568 0.266564 0.060 Uiso 1 1 calc GR . . . .
C31 C -0.15954(14) 0.37936(10) 0.20844(12) 0.0474(7) Uani 1 1 d . . . . .
H31A H -0.168841 0.412988 0.212447 0.071 Uiso 1 1 calc GR . . . .
H31B H -0.206587 0.362379 0.208570 0.071 Uiso 1 1 calc GR . . . .
H31C H -0.134234 0.374040 0.178581 0.071 Uiso 1 1 calc GR . . . .
C32 C -0.15455(14) 0.36472(10) 0.29593(11) 0.0458(7) Uani 1 1 d . . . . .
H32A H -0.124242 0.353092 0.321874 0.069 Uiso 1 1 calc GR . . . .
H32B H -0.199474 0.345728 0.293414 0.069 Uiso 1 1 calc GR . . . .
H32C H -0.167981 0.397509 0.301752 0.069 Uiso 1 1 calc GR . . . .
C33 C -0.1140(2) 0.43332(13) 0.47041(15) 0.0762(8) Uani 1 1 d . U . . .
C34 C -0.1283(2) 0.40080(15) 0.51421(16) 0.0888(11) Uani 1 1 d . U . . .
H34A H -0.135265 0.368366 0.503735 0.133 Uiso 1 1 calc GR . . . .
H34B H -0.172723 0.411456 0.530675 0.133 Uiso 1 1 calc GR . . . .
H34C H -0.085835 0.402399 0.535412 0.133 Uiso 1 1 calc GR . . . .
C35 C -0.17736(19) 0.42629(14) 0.43471(17) 0.0837(10) Uani 1 1 d . U . . .
H35A H -0.169183 0.446601 0.407514 0.126 Uiso 1 1 calc GR . . . .
H35B H -0.224546 0.434354 0.449441 0.126 Uiso 1 1 calc GR . . . .
H35C H -0.178455 0.393452 0.424565 0.126 Uiso 1 1 calc GR . . . .
C36 C -0.1150(2) 0.48485(14) 0.48733(16) 0.0817(10) Uani 1 1 d . U . . .
H36A H -0.075443 0.489683 0.510242 0.123 Uiso 1 1 calc GR . . . .
H36B H -0.162769 0.491724 0.501917 0.123 Uiso 1 1 calc GR . . . .
H36C H -0.107436 0.505804 0.460551 0.123 Uiso 1 1 calc GR . . . .
C37 C 0.12128(14) 0.33001(9) 0.45632(9) 0.0333(5) Uani 1 1 d . U . . .
C38 C 0.12764(17) 0.33054(11) 0.51097(9) 0.0460(6) Uani 1 1 d . U . . .
H38A H 0.152533 0.359362 0.520994 0.069 Uiso 1 1 calc GR . . . .
H38B H 0.156247 0.303275 0.521361 0.069 Uiso 1 1 calc GR . . . .
H38C H 0.078139 0.329304 0.524768 0.069 Uiso 1 1 calc GR . . . .
C39 C 0.07985(15) 0.28418(8) 0.44020(10) 0.0383(5) Uani 1 1 d . U . . .
H39A H 0.029904 0.283926 0.453394 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.106991 0.256568 0.451227 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.076894 0.283539 0.405941 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.20107(13) 0.32981(9) 0.43622(9) 0.0340(5) Uani 1 1 d . U . . .
H40A H 0.199177 0.325128 0.402253 0.051 Uiso 1 1 calc GR . . . .
H40B H 0.229361 0.304319 0.450647 0.051 Uiso 1 1 calc GR . . . .
H40C H 0.224973 0.359876 0.443109 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.09480(13) 0.67544(10) 0.15902(8) 0.0334(5) Uani 1 1 d . . . . .
C42 C 0.01470(15) 0.68691(11) 0.17709(10) 0.0418(6) Uani 1 1 d . . . . .
H42A H -0.004491 0.660066 0.194738 0.063 Uiso 1 1 calc GR . . . .
H42B H -0.017639 0.693251 0.150319 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.016363 0.714549 0.197467 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.09131(19) 0.63121(14) 0.12781(11) 0.0651(10) Uani 1 1 d . . . . .
H43A H 0.140605 0.624390 0.115395 0.098 Uiso 1 1 calc GR . . . .
H43B H 0.057089 0.636678 0.101800 0.098 Uiso 1 1 calc GR . . . .
H43C H 0.074037 0.604515 0.146451 0.098 Uiso 1 1 calc GR . . . .
C44 C 0.1203(2) 0.71889(16) 0.12965(13) 0.0745(12) Uani 1 1 d . . . . .
H44A H 0.125880 0.746090 0.150332 0.112 Uiso 1 1 calc GR . . . .
H44B H 0.083220 0.725837 0.105618 0.112 Uiso 1 1 calc GR . . . .
H44C H 0.167663 0.711955 0.114598 0.112 Uiso 1 1 calc GR . . . .
C45 C 0.33584(12) 0.70804(8) 0.25344(8) 0.0257(4) Uani 1 1 d . . . . .
C46 C 0.31634(14) 0.75617(9) 0.27633(11) 0.0422(6) Uani 1 1 d . . . . .
H46A H 0.283712 0.773851 0.255407 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.361758 0.774067 0.281684 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.291301 0.750808 0.306276 0.063 Uiso 1 1 calc GR . . . .
C47 C 0.39199(12) 0.68115(9) 0.28490(10) 0.0361(6) Uani 1 1 d . . . . .
H47A H 0.372154 0.678488 0.316714 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.438845 0.698332 0.285745 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.400295 0.649724 0.272026 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.37487(14) 0.71693(11) 0.20538(10) 0.0430(6) Uani 1 1 d . . . . .
H48A H 0.382052 0.686983 0.189170 0.064 Uiso 1 1 calc GR . . . .
H48B H 0.422903 0.731808 0.210778 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.344088 0.737583 0.186104 0.064 Uiso 1 1 calc GR . . . .
C49 C 0.12880(13) 0.57846(9) 0.49656(8) 0.0304(5) Uani 1 1 d . . . . .
C50 C 0.05381(15) 0.58793(11) 0.52344(9) 0.0420(6) Uani 1 1 d . . . . .
H50A H 0.050171 0.621332 0.531227 0.063 Uiso 1 1 calc GR . . . .
H50B H 0.052687 0.569337 0.552293 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.012152 0.578985 0.503443 0.063 Uiso 1 1 calc GR . . . .
C51 C 0.13493(16) 0.52502(9) 0.48812(9) 0.0422(6) Uani 1 1 d . . . . .
H51A H 0.094917 0.514827 0.467380 0.063 Uiso 1 1 calc GR . . . .
H51B H 0.131141 0.508467 0.518094 0.063 Uiso 1 1 calc GR . . . .
H51C H 0.182615 0.517911 0.473534 0.063 Uiso 1 1 calc GR . . . .
C52 C 0.19480(15) 0.59538(11) 0.52814(9) 0.0426(6) Uani 1 1 d . . . . .
H52A H 0.241651 0.588299 0.512492 0.064 Uiso 1 1 calc GR . . . .
H52B H 0.192942 0.579097 0.558334 0.064 Uiso 1 1 calc GR . . . .
H52C H 0.190911 0.629282 0.533257 0.064 Uiso 1 1 calc GR . . . .
C53 C 0.08674(12) 0.73670(8) 0.40922(8) 0.0275(5) Uani 1 1 d . . . . .
C54 C 0.01379(13) 0.74546(9) 0.38108(10) 0.0344(5) Uani 1 1 d . . . . .
H54A H 0.019982 0.734282 0.348875 0.052 Uiso 1 1 calc GR . . . .
H54B H 0.002713 0.779111 0.380776 0.052 Uiso 1 1 calc GR . . . .
H54C H -0.026953 0.728477 0.395996 0.052 Uiso 1 1 calc GR . . . .
C55 C 0.15186(13) 0.76414(8) 0.38554(9) 0.0324(5) Uani 1 1 d . . . . .
H55A H 0.198090 0.756988 0.401884 0.049 Uiso 1 1 calc GR . . . .
H55B H 0.142160 0.797915 0.387285 0.049 Uiso 1 1 calc GR . . . .
H55C H 0.156008 0.754658 0.352667 0.049 Uiso 1 1 calc GR . . . .
C56 C 0.07605(17) 0.75647(10) 0.45975(9) 0.0425(6) Uani 1 1 d . . . . .
H56A H 0.033765 0.740971 0.474565 0.064 Uiso 1 1 calc GR . . . .
H56B H 0.067006 0.790322 0.458166 0.064 Uiso 1 1 calc GR . . . .
H56C H 0.120653 0.750507 0.478246 0.064 Uiso 1 1 calc GR . . . .
C57 C -0.05254(10) 0.56213(7) 0.30651(8) 0.0234(4) Uani 1 1 d . . . . .
C58 C 0.04798(10) 0.51838(7) 0.33882(8) 0.0199(4) Uani 1 1 d . . . . .
H58 H 0.052798 0.531557 0.371142 0.024 Uiso 1 1 calc R . . . .
C59 C 0.07899(10) 0.55559(7) 0.30242(7) 0.0185(4) Uani 1 1 d . . . . .
H59 H 0.087777 0.539676 0.271698 0.022 Uiso 1 1 calc R . . . .
C60 C -0.09981(11) 0.59083(8) 0.34283(8) 0.0274(4) Uani 1 1 d . . . . .
H60 H -0.147650 0.573804 0.347046 0.033 Uiso 1 1 calc R . . . .
C61 C -0.11846(14) 0.64110(9) 0.32396(9) 0.0363(5) Uani 1 1 d . . . . .
H61A H -0.072529 0.658084 0.317517 0.054 Uiso 1 1 calc GR . . . .
H61B H -0.147173 0.658202 0.347507 0.054 Uiso 1 1 calc GR . . . .
H61C H -0.147343 0.638422 0.295067 0.054 Uiso 1 1 calc GR . . . .
C62 C -0.06294(12) 0.59454(8) 0.39160(8) 0.0286(5) Uani 1 1 d . . . . .
H62A H -0.053022 0.562995 0.403691 0.043 Uiso 1 1 calc GR . . . .
H62B H -0.096059 0.611106 0.413121 0.043 Uiso 1 1 calc GR . . . .
H62C H -0.016416 0.611881 0.388858 0.043 Uiso 1 1 calc GR . . . .
C63 C -0.09434(11) 0.55264(8) 0.25937(9) 0.0290(5) Uani 1 1 d . . . . .
H63 H -0.111606 0.583660 0.247194 0.035 Uiso 1 1 calc R . . . .
C64 C -0.04495(13) 0.53030(9) 0.22090(9) 0.0335(5) Uani 1 1 d . . . . .
H64A H -0.002230 0.550578 0.215061 0.050 Uiso 1 1 calc GR . . . .
H64B H -0.073544 0.526828 0.191976 0.050 Uiso 1 1 calc GR . . . .
H64C H -0.027910 0.499416 0.231394 0.050 Uiso 1 1 calc GR . . . .
C65 C -0.16431(13) 0.52146(10) 0.26678(10) 0.0401(6) Uani 1 1 d . . . . .
H65A H -0.149276 0.490320 0.277758 0.060 Uiso 1 1 calc GR . . . .
H65B H -0.191005 0.518405 0.237092 0.060 Uiso 1 1 calc GR . . . .
H65C H -0.196545 0.536096 0.290154 0.060 Uiso 1 1 calc GR . . . .
C66 C 0.14937(10) 0.58642(7) 0.31543(7) 0.0181(4) Uani 1 1 d . . . . .
C67 C 0.07823(11) 0.46603(7) 0.33883(7) 0.0204(4) Uani 1 1 d . . . . .
H4 H 0.181(2) 0.4466(16) 0.3293(15) 0.089(14) Uiso 1 1 d . . . . .
O3 O 0.21130(8) 0.55352(5) 0.31832(5) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.195100 0.526058 0.319803 0.041 Uiso 1 1 calc R . . . .
H8A H 0.327(4) 0.470(3) 0.315(2) 0.18(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57 O1 C59 109.92(14) . . ?
C57 O2 C58 109.84(14) . . ?
C67 O4 H4 112(3) . . ?
C133 O5 H5 109.5 . . ?
C124 O6 C125 109.03(14) . . ?
C124 O7 C126 109.83(14) . . ?
C134 O8 H8A 95(4) . . ?
C69 C68 C92 121.75(19) . . ?
C73 C68 C69 117.86(19) . . ?
C73 C68 C92 120.39(19) . . ?
C68 C69 H69 119.4 . . ?
C68 C69 C70 121.27(19) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C134 119.78(17) . . ?
C71 C70 C69 119.45(18) . . ?
C71 C70 C134 120.63(17) . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.71(19) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C96 119.2(2) . . ?
C73 C72 C71 117.9(2) . . ?
C73 C72 C96 122.9(2) . . ?
C68 C73 H73 118.7 . . ?
C72 C73 C68 122.6(2) . . ?
C72 C73 H73 118.7 . . ?
C75 C74 C79 117.91(18) . . ?
C75 C74 C104 122.21(18) . . ?
C79 C74 C104 119.87(18) . . ?
C74 C75 H75 118.9 . . ?
C74 C75 C76 122.13(18) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 C100 119.30(18) . . ?
C77 C76 C75 118.08(18) . . ?
C77 C76 C100 122.57(18) . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.59(18) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C134 116.95(16) . . ?
C79 C78 C77 118.21(17) . . ?
C79 C78 C134 124.84(17) . . ?
C74 C79 H79 119.0 . . ?
C78 C79 C74 121.99(18) . . ?
C78 C79 H79 119.0 . . ?
C81 C80 C85 118.10(18) . . ?
C81 C80 C112 122.96(18) . . ?
C85 C80 C112 118.94(18) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.43(18) . . ?
C82 C81 H81 119.3 . . ?
C81 C82 C83 119.18(18) . . ?
C81 C82 C133 119.53(16) . . ?
C83 C82 C133 121.22(17) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 C82 121.20(19) . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C85 118.15(19) . . ?
C83 C84 C108 121.9(2) . . ?
C85 C84 C108 119.89(19) . . ?
C80 C85 C84 121.90(19) . . ?
C80 C85 H85 119.1 . . ?
C84 C85 H85 119.1 . . ?
C87 C86 C116 120.2(2) . . ?
C91 C86 C87 117.7(2) . . ?
C91 C86 C116 122.03(19) . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.5(2) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 C89 117.73(19) . . ?
C87 C88 C120 122.8(2) . . ?
C89 C88 C120 119.4(2) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.28(19) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C91 119.11(19) . . ?
C89 C90 C133 120.10(17) . . ?
C91 C90 C133 120.76(17) . . ?
C86 C91 C90 121.67(19) . . ?
C86 C91 H91 119.2 . . ?
C90 C91 H91 119.2 . . ?
C68 C92 C93 108.86(18) . . ?
C68 C92 C94 109.2(2) . . ?
C68 C92 C95 112.57(18) . . ?
C93 C92 C94 109.6(2) . . ?
C95 C92 C93 109.0(2) . . ?
C95 C92 C94 107.6(2) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C72 C96 C97 109.3(2) . . ?
C98 C96 C72 112.2(2) . . ?
C98 C96 C97 105.2(2) . . ?
C98 C96 C99 112.7(3) . . ?
C99 C96 C72 109.5(2) . . ?
C99 C96 C97 107.8(3) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C76 C100 C101 110.37(18) . . ?
C102 C100 C76 111.66(17) . . ?
C102 C100 C101 106.01(18) . . ?
C102 C100 C103 110.5(2) . . ?
C103 C100 C76 108.49(17) . . ?
C103 C100 C101 109.8(2) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C105 C104 C74 112.00(18) . . ?
C105 C104 C106 106.7(2) . . ?
C106 C104 C74 110.56(18) . . ?
C107 C104 C74 108.60(19) . . ?
C107 C104 C105 109.1(2) . . ?
C107 C104 C106 109.9(3) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C104 C107 H10P 109.5 . . ?
C104 C107 H10Q 109.5 . . ?
C104 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C84 C108 C109 112.3(2) . . ?
C84 C108 C111 108.3(2) . . ?
C109 C108 C111 105.1(2) . . ?
C110 C108 C84 111.2(2) . . ?
C110 C108 C109 109.7(2) . . ?
C110 C108 C111 109.9(2) . . ?
C108 C109 H10S 109.5 . . ?
C108 C109 H10T 109.5 . . ?
C108 C109 H10U 109.5 . . ?
H10S C109 H10T 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C80 C112 C113 112.54(16) . . ?
C80 C112 C114 109.57(16) . . ?
C80 C112 C115 109.12(18) . . ?
C113 C112 C115 107.77(17) . . ?
C114 C112 C113 108.35(18) . . ?
C114 C112 C115 109.43(17) . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C112 C115 H11M 109.5 . . ?
C112 C115 H11N 109.5 . . ?
C112 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C117 C116 C86 111.95(19) . . ?
C118 C116 C86 108.6(2) . . ?
C118 C116 C117 108.3(2) . . ?
C119 C116 C86 110.1(2) . . ?
C119 C116 C117 107.1(2) . . ?
C119 C116 C118 110.8(3) . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C116 C118 H11S 109.5 . . ?
C116 C118 H11T 109.5 . . ?
C116 C118 H11U 109.5 . . ?
H11S C118 H11T 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
C116 C119 H11V 109.5 . . ?
C116 C119 H11W 109.5 . . ?
C116 C119 H11X 109.5 . . ?
H11V C119 H11W 109.5 . . ?
H11V C119 H11X 109.5 . . ?
H11W C119 H11X 109.5 . . ?
C121 C120 C88 112.4(2) . . ?
C121 C120 C122 107.6(3) . . ?
C121 C120 C123 110.6(3) . . ?
C122 C120 C88 108.6(2) . . ?
C123 C120 C88 109.9(2) . . ?
C123 C120 C122 107.5(2) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
O6 C124 C127 110.55(16) . . ?
O6 C124 C130 107.47(17) . . ?
O7 C124 O6 105.34(14) . . ?
O7 C124 C127 108.53(17) . . ?
O7 C124 C130 111.09(16) . . ?
C127 C124 C130 113.55(17) . . ?
O6 C125 H125 108.7 . . ?
O6 C125 C126 101.22(14) . . ?
O6 C125 C133 107.69(15) . . ?
C126 C125 H125 108.7 . . ?
C126 C125 C133 121.17(15) . . ?
C133 C125 H125 108.7 . . ?
O7 C126 C125 100.58(14) . . ?
O7 C126 H126 109.1 . . ?
O7 C126 C134 108.14(14) . . ?
C125 C126 H126 109.1 . . ?
C125 C126 C134 120.12(15) . . ?
C134 C126 H126 109.1 . . ?
C124 C127 H127 107.3 . . ?
C128 C127 C124 111.42(19) . . ?
C128 C127 H127 107.3 . . ?
C129 C127 C124 113.41(17) . . ?
C129 C127 H127 107.3 . . ?
C129 C127 C128 109.9(2) . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C127 C129 H12M 109.5 . . ?
C127 C129 H12N 109.5 . . ?
C127 C129 H12O 109.5 . . ?
H12M C129 H12N 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C124 C130 H130 107.5 . . ?
C131 C130 C124 113.09(17) . . ?
C131 C130 H130 107.5 . . ?
C131 C130 C132 109.6(2) . . ?
C132 C130 C124 111.55(19) . . ?
C132 C130 H130 107.5 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
O5 C133 C82 107.81(15) . . ?
O5 C133 C90 111.06(15) . . ?
O5 C133 C125 104.95(15) . . ?
C82 C133 C125 110.48(15) . . ?
C90 C133 C82 111.01(15) . . ?
C90 C133 C125 111.32(15) . . ?
O8 C134 C70 111.09(15) . . ?
O8 C134 C78 105.69(14) . . ?
O8 C134 C126 104.76(14) . . ?
C70 C134 C78 111.74(15) . . ?
C70 C134 C126 110.69(15) . . ?
C78 C134 C126 112.55(15) . . ?
C2 C1 C25 119.47(18) . . ?
C6 C1 C2 117.99(19) . . ?
C6 C1 C25 122.52(19) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.73(19) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 118.78(19) . . ?
C2 C3 C67 121.69(17) . . ?
C4 C3 C67 119.50(17) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C6 117.86(19) . . ?
C4 C5 C29 122.3(2) . . ?
C6 C5 C29 119.8(2) . . ?
C1 C6 C5 122.2(2) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C12 118.14(19) . . ?
C8 C7 C45 121.73(18) . . ?
C12 C7 C45 120.00(18) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.82(18) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C66 116.93(17) . . ?
C10 C9 C8 118.36(18) . . ?
C10 C9 C66 124.70(17) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.34(19) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C41 119.4(2) . . ?
C12 C11 C10 118.46(19) . . ?
C12 C11 C41 122.2(2) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.83(19) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C53 122.69(19) . . ?
C18 C13 C14 117.75(18) . . ?
C18 C13 C53 119.56(18) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.31(19) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C49 119.86(19) . . ?
C16 C15 C14 117.52(18) . . ?
C16 C15 C49 122.62(19) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.82(18) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C66 119.84(17) . . ?
C18 C17 C16 118.56(18) . . ?
C18 C17 C66 121.50(17) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.83(18) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C37 119.9(2) . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 C37 122.5(2) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.5(2) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 C33 122.8(2) . . ?
C22 C21 C33 118.0(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 118.65(19) . . ?
C22 C23 C67 122.70(19) . . ?
C24 C23 C67 118.61(17) . . ?
C19 C24 C23 121.77(19) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C1 C25 C28 110.42(18) . . ?
C26 C25 C1 112.5(2) . . ?
C26 C25 C27 108.2(2) . . ?
C26 C25 C28 108.1(2) . . ?
C27 C25 C1 108.35(19) . . ?
C27 C25 C28 109.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C29 C30 108.76(18) . . ?
C31 C29 C5 109.5(2) . . ?
C31 C29 C30 109.1(2) . . ?
C32 C29 C5 112.39(19) . . ?
C32 C29 C30 108.2(2) . . ?
C32 C29 C31 108.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C33 C34 111.0(3) . . ?
C35 C33 C21 109.5(3) . . ?
C35 C33 C34 108.9(3) . . ?
C36 C33 C21 110.8(3) . . ?
C36 C33 C34 107.9(3) . . ?
C36 C33 C35 108.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C37 C39 107.5(2) . . ?
C38 C37 C19 110.4(2) . . ?
C38 C37 C39 109.5(2) . . ?
C40 C37 C19 112.57(19) . . ?
C40 C37 C38 107.4(2) . . ?
C40 C37 C39 109.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C41 C42 109.21(18) . . ?
C43 C41 C11 109.5(2) . . ?
C43 C41 C42 108.7(2) . . ?
C43 C41 C44 110.4(3) . . ?
C44 C41 C11 112.5(2) . . ?
C44 C41 C42 106.4(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C7 107.93(17) . . ?
C46 C45 C48 109.1(2) . . ?
C47 C45 C7 111.57(17) . . ?
C47 C45 C46 109.8(2) . . ?
C47 C45 C48 106.90(19) . . ?
C48 C45 C7 111.54(19) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C15 C49 C50 108.88(18) . . ?
C15 C49 C52 109.22(18) . . ?
C51 C49 C15 112.47(19) . . ?
C51 C49 C50 107.8(2) . . ?
C51 C49 C52 109.7(2) . . ?
C52 C49 C50 108.7(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C53 C54 109.43(18) . . ?
C13 C53 C55 108.84(17) . . ?
C54 C53 C55 109.48(19) . . ?
C56 C53 C13 112.7(2) . . ?
C56 C53 C54 108.2(2) . . ?
C56 C53 C55 108.2(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C60 108.54(16) . . ?
O1 C57 C63 110.60(17) . . ?
O2 C57 O1 105.44(14) . . ?
O2 C57 C60 110.76(17) . . ?
O2 C57 C63 108.09(16) . . ?
C63 C57 C60 113.14(16) . . ?
O2 C58 H58 108.8 . . ?
O2 C58 C59 101.37(15) . . ?
O2 C58 C67 108.06(15) . . ?
C59 C58 H58 108.8 . . ?
C59 C58 C67 120.35(16) . . ?
C67 C58 H58 108.8 . . ?
O1 C59 C58 101.46(14) . . ?
O1 C59 H59 109.1 . . ?
O1 C59 C66 107.48(14) . . ?
C58 C59 H59 109.1 . . ?
C58 C59 C66 119.94(16) . . ?
C66 C59 H59 109.1 . . ?
C57 C60 H60 107.4 . . ?
C61 C60 C57 111.45(19) . . ?
C61 C60 H60 107.4 . . ?
C62 C60 C57 113.20(17) . . ?
C62 C60 H60 107.4 . . ?
C62 C60 C61 109.85(19) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63 107.3 . . ?
C64 C63 C57 113.58(17) . . ?
C64 C63 H63 107.3 . . ?
C64 C63 C65 109.26(19) . . ?
C65 C63 C57 111.9(2) . . ?
C65 C63 H63 107.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C9 C66 C59 112.13(16) . . ?
C17 C66 C9 111.32(15) . . ?
C17 C66 C59 111.32(15) . . ?
O3 C66 C9 105.72(15) . . ?
O3 C66 C17 110.22(15) . . ?
O3 C66 C59 105.83(15) . . ?
O4 C67 C3 110.45(16) . . ?
O4 C67 C23 107.00(16) . . ?
O4 C67 C58 105.44(15) . . ?
C3 C67 C23 110.79(16) . . ?
C3 C67 C58 111.57(17) . . ?
C23 C67 C58 111.36(16) . . ?
C66 O3 H3 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 C57 1.431(2) . ?
O1 C59 1.431(2) . ?
O2 C57 1.428(2) . ?
O2 C58 1.436(2) . ?
O4 C67 1.436(2) . ?
O4 H4 0.84(4) . ?
O5 H5 0.8200 . ?
O5 C133 1.430(2) . ?
O6 C124 1.430(2) . ?
O6 C125 1.437(2) . ?
O7 C124 1.428(2) . ?
O7 C126 1.432(2) . ?
O8 C134 1.442(2) . ?
O8 H8A 1.03(7) . ?
C68 C69 1.395(3) . ?
C68 C73 1.393(3) . ?
C68 C92 1.534(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.395(3) . ?
C70 C71 1.389(3) . ?
C70 C134 1.528(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.410(3) . ?
C72 C73 1.391(3) . ?
C72 C96 1.542(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.386(3) . ?
C74 C79 1.396(3) . ?
C74 C104 1.534(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.398(3) . ?
C76 C77 1.385(3) . ?
C76 C100 1.538(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.404(3) . ?
C78 C79 1.384(3) . ?
C78 C134 1.533(3) . ?
C79 H79 0.9300 . ?
C80 C81 1.392(3) . ?
C80 C85 1.398(3) . ?
C80 C112 1.528(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.389(3) . ?
C82 C83 1.396(3) . ?
C82 C133 1.538(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.392(3) . ?
C84 C85 1.400(3) . ?
C84 C108 1.538(3) . ?
C85 H85 0.9300 . ?
C86 C87 1.396(3) . ?
C86 C91 1.384(3) . ?
C86 C116 1.536(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.388(3) . ?
C88 C89 1.398(3) . ?
C88 C120 1.532(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.382(3) . ?
C90 C91 1.391(3) . ?
C90 C133 1.538(3) . ?
C91 H91 0.9300 . ?
C92 C93 1.537(3) . ?
C92 C94 1.540(4) . ?
C92 C95 1.536(3) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
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 1.573(4) . ?
C96 C98 1.499(4) . ?
C96 C99 1.502(4) . ?
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 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.543(3) . ?
C100 C102 1.520(3) . ?
C100 C103 1.526(3) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C104 C105 1.530(3) . ?
C104 C106 1.532(3) . ?
C104 C107 1.512(4) . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C107 H10P 0.9600 . ?
C107 H10Q 0.9600 . ?
C107 H10R 0.9600 . ?
C108 C109 1.544(4) . ?
C108 C110 1.482(4) . ?
C108 C111 1.560(4) . ?
C109 H10S 0.9600 . ?
C109 H10T 0.9600 . ?
C109 H10U 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 C113 1.534(3) . ?
C112 C114 1.531(3) . ?
C112 C115 1.538(3) . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C115 H11M 0.9600 . ?
C115 H11N 0.9600 . ?
C115 H11O 0.9600 . ?
C116 C117 1.532(3) . ?
C116 C118 1.526(4) . ?
C116 C119 1.519(4) . ?
C117 H11P 0.9600 . ?
C117 H11Q 0.9600 . ?
C117 H11R 0.9600 . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C119 H11V 0.9600 . ?
C119 H11W 0.9600 . ?
C119 H11X 0.9600 . ?
C120 C121 1.512(4) . ?
C120 C122 1.532(4) . ?
C120 C123 1.529(4) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C124 C127 1.539(3) . ?
C124 C130 1.543(3) . ?
C125 H125 0.9800 . ?
C125 C126 1.553(3) . ?
C125 C133 1.554(3) . ?
C126 H126 0.9800 . ?
C126 C134 1.559(2) . ?
C127 H127 0.9800 . ?
C127 C128 1.527(3) . ?
C127 C129 1.524(3) . ?
C128 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
C129 H12M 0.9600 . ?
C129 H12N 0.9600 . ?
C129 H12O 0.9600 . ?
C130 H130 0.9800 . ?
C130 C131 1.524(3) . ?
C130 C132 1.524(3) . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C1 C2 1.397(3) . ?
C1 C6 1.387(3) . ?
C1 C25 1.534(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 C4 1.400(3) . ?
C3 C67 1.530(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.409(3) . ?
C5 C29 1.538(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 C12 1.403(3) . ?
C7 C45 1.540(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.406(3) . ?
C9 C10 1.388(3) . ?
C9 C66 1.535(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(3) . ?
C11 C12 1.384(3) . ?
C11 C41 1.540(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(3) . ?
C13 C18 1.395(3) . ?
C13 C53 1.531(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.402(3) . ?
C15 C16 1.393(3) . ?
C15 C49 1.530(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(3) . ?
C17 C18 1.390(3) . ?
C17 C66 1.529(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(3) . ?
C19 C24 1.395(3) . ?
C19 C37 1.535(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(4) . ?
C21 C22 1.409(3) . ?
C21 C33 1.546(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(3) . ?
C23 C24 1.396(3) . ?
C23 C67 1.530(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.529(3) . ?
C25 C27 1.532(4) . ?
C25 C28 1.535(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.543(3) . ?
C29 C31 1.531(4) . ?
C29 C32 1.524(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.546(5) . ?
C33 C35 1.517(6) . ?
C33 C36 1.515(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.533(3) . ?
C37 C39 1.543(3) . ?
C37 C40 1.523(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.542(3) . ?
C41 C43 1.514(4) . ?
C41 C44 1.534(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.528(3) . ?
C45 C47 1.527(3) . ?
C45 C48 1.533(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.551(3) . ?
C49 C51 1.515(4) . ?
C49 C52 1.541(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.534(3) . ?
C53 C55 1.536(3) . ?
C53 C56 1.529(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C60 1.542(3) . ?
C57 C63 1.536(3) . ?
C58 H58 0.9800 . ?
C58 C59 1.556(3) . ?
C58 C67 1.557(3) . ?
C59 H59 0.9800 . ?
C59 C66 1.560(3) . ?
C60 H60 0.9800 . ?
C60 C61 1.536(3) . ?
C60 C62 1.517(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9800 . ?
C63 C64 1.521(3) . ?
C63 C65 1.530(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 O3 1.435(2) . ?
O3 H3 0.8200 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.241 -0.006 0.470 732.1 110.7 ?
2 0.259 0.006 0.970 732.1 110.8 ?
3 -0.259 0.506 0.530 732.1 110.8 ?
4 -0.016 0.349 0.586 9.7 0.0 ?
5 -0.241 0.494 0.030 732.1 110.8 ?
6 0.016 0.849 0.914 9.7 0.0 ?
7 0.484 0.151 0.414 9.7 0.0 ?
8 0.516 0.651 0.086 9.7 0.0 ?
