#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:32:29 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126783.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_7126783
loop_
_publ_author_name
'Ruengsuk, Araya'
'Khamphaijun, Korawit'
'Pananusorn, Puttipong'
'Docker, Andrew'
'Tantirungrotechai, Jonggol'
'Sukwattanasinitt, Mongkol'
'Harding, David J.'
'Bunchuay, Thanthapatra'
_publ_section_title
;
 Pertosylated pillar[5]arene: self-template assisted synthesis and
 supramolecular polymer formation.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8739
_journal_page_last               8742
_journal_paper_doi               10.1039/d0cc04005c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C125 H130 O40 S10, 1(C6 H8 N2), 1[C4H8O]'
_chemical_formula_sum            'C135 H146 N2 O41 S10'
_chemical_formula_weight         2773.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.6550(9)
_cell_angle_beta                 90.0967(8)
_cell_angle_gamma                113.6128(11)
_cell_formula_units_Z            2
_cell_length_a                   14.98554(16)
_cell_length_b                   18.2946(2)
_cell_length_c                   28.2056(2)
_cell_measurement_reflns_used    45021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.4330
_cell_measurement_theta_min      2.7060
_cell_volume                     6844.65(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -73.00   0.50    3.00    --  -40.91 -27.00-136.00   56
  2  ω    -46.00 -21.00   0.50    3.00    --  -40.91  27.00  25.00   50
  3  ω    -60.00 -35.00   0.50    3.00    --  -40.91 -27.00-136.00   50
  4  ω     39.00  66.00   0.50    3.00    --   40.91  27.00  25.00   54
  5  ω     75.00 105.00   0.50   12.00    --   96.59 -27.00-136.00   60
  6  ω     89.00 157.00   0.50   12.00    --   96.59  27.00  25.00  136
  7  ω    -74.00 -20.00   0.50    3.00    --  -40.91 -12.00  60.00  108
  8  ω   -111.00 -80.00   0.50    3.00    --  -40.91 -12.00  60.00   62
  9  ω    -68.00 -30.00   0.50    3.00    --  -40.91 104.00 -60.00   76
 10  ω    -37.00   5.00   0.50    3.00    --  -40.91  50.00  60.00   84
 11  ω    -18.00  14.00   0.50    3.00    --  -40.91 104.00 -60.00   64
 12  ω    -57.00   8.00   0.50    3.00    --  -40.91  50.00 120.00  130
 13  ω    -22.00  13.00   0.50    3.00    --   40.91 -37.00 150.00   70
 14  ω     18.00  53.00   0.50    3.00    --   40.91 -37.00 150.00   70
 15  ω     26.00  96.00   0.50    3.00    --   40.91-138.00  90.00  140
 16  ω     83.00 108.00   0.50    3.00    --   40.91  27.00  25.00   50
 17  ω     11.00  47.00   0.50    3.00    --   40.91 -27.00-136.00   72
 18  ω     29.00  93.00   0.50   12.00    --   96.59 -25.00 120.00  128
 19  ω     88.00 148.00   0.50   12.00    --   96.59  25.00 -30.00  120
 20  ω     53.00 103.00   0.50   12.00    --   96.59 -96.00 120.00  100
 21  ω     34.00 114.00   0.50   12.00    --   96.59 -68.00 120.00  160
 22  ω     33.00  74.00   0.50   12.00    --   96.59 -59.00   0.00   82
 23  ω     29.00  89.00   0.50   12.00    --   96.59 -17.00-180.00  120
 24  ω     85.00 127.00   0.50   12.00    --   96.59  96.00 120.00   84
 25  ω     32.00 103.00   0.50   12.00    --   96.59 -33.00  30.00  142
 26  ω     36.00 102.00   0.50   12.00    --   96.59 -68.00-120.00  132
 27  ω    132.00 157.00   0.50   12.00    --   96.59  96.00  30.00   50
 28  ω     84.00 120.00   0.50   12.00    --   96.59  96.00  30.00   72
 29  ω     27.00  79.00   0.50   12.00    --   96.59 -96.00  30.00  104
 30  ω     87.00 114.00   0.50   12.00    --   96.59 -59.00   0.00   54
 31  ω    -92.00 -66.00   0.50    3.00    --  -40.91 133.00  69.00   52
 32  ω    -63.00 -33.00   0.50    3.00    --  -40.91  77.00-120.00   60
 33  ω    -57.00 -15.00   0.50    3.00    --  -40.91 133.00  69.00   84
 34  ω    -24.00   3.00   0.50    3.00    --  -40.91  77.00-120.00   54
 35  ω     28.00  53.00   0.50    3.00    --   40.91 -37.00-120.00   50
 36  ω    -19.00  10.00   0.50    3.00    --   40.91 -50.00 120.00   58
 37  ω     80.00 105.00   0.50    3.00    --   40.91  63.00 -30.00   50
 38  ω     33.00  58.00   0.50    3.00    --   40.91-104.00-150.00   50
 39  ω     59.00  85.00   0.50    3.00    --   40.91  37.00-120.00   52
 40  ω     24.00  50.00   0.50    3.00    --   40.91 -50.00 120.00   52
 41  ω     38.00  66.00   0.50    3.00    --   40.91  63.00 -30.00   56
 42  ω    -10.00  23.00   0.50    3.00    --   40.91-104.00-150.00   66
 43  ω     37.00  94.00   0.50   12.00    --   96.59-117.00  90.00  114
 44  ω     30.00  74.00   0.50   12.00    --   96.59 -96.00  90.00   88
 45  ω    117.00 156.00   0.50   12.00    --   96.59  25.00-120.00   78
 46  ω    127.00 157.00   0.50   12.00    --   96.59  25.00 -90.00   60
 47  ω     61.00  87.00   0.50   12.00    --   96.59 -96.00 -90.00   52
 48  ω     34.00 110.00   0.50   12.00    --   96.59 -42.00-120.00  152
 49  ω     44.00  82.00   0.50   12.00    --   96.59 -96.00   0.00   76
 50  ω     33.00  58.00   0.50   12.00    --   96.59 -96.00 -90.00   50
 51  ω     35.00 104.00   0.50   12.00    --   96.59 -42.00 120.00  138
 52  ω     85.00 110.00   0.50   12.00    --   96.59 -17.00 -30.00   50
 53  ω     96.00 124.00   0.50   12.00    --   96.59 117.00 150.00   56
 54  ω     36.00  86.00   0.50   12.00    --   96.59-145.00-180.00  100
 55  ω    101.00 126.00   0.50   12.00    --   96.59-145.00-180.00   50
 56  ω     81.00 127.00   0.50   12.00    --   96.59 117.00 -60.00   92
 57  ω    110.00 139.00   0.50   12.00    --   96.59  96.00  60.00   58
 58  ω     77.00 103.00   0.50   12.00    --   96.59 -96.00-180.00   52
 59  ω     83.00 109.00   0.50   12.00    --   96.59 -17.00  60.00   52
 60  ω     62.00  88.00   0.50   12.00    --   96.59-145.00  90.00   52
 61  ω    100.00 128.00   0.50   12.00    --   96.59  96.00 -90.00   56
 62  ω     28.00  54.00   0.50   12.00    --   96.59 -96.00-180.00   52
 63  ω     91.00 126.00   0.50   12.00    --   96.59-145.00 -30.00   70
 64  ω     29.00  67.00   0.50   12.00    --   96.59 -17.00  60.00   76
 65  ω    100.00 126.00   0.50   12.00    --   96.59-145.00  90.00   52
 66  ω     27.00  79.00   0.50   12.00    --   96.59 -17.00 -30.00  104
 67  ω     82.00 126.00   0.50   12.00    --   96.59-145.00  30.00   88
 68  ω     36.00  84.00   0.50   12.00    --   96.59-117.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171567000
_diffrn_orient_matrix_UB_12      0.0776825000
_diffrn_orient_matrix_UB_13      -0.0176055000
_diffrn_orient_matrix_UB_21      0.0570283000
_diffrn_orient_matrix_UB_22      0.0549161000
_diffrn_orient_matrix_UB_23      0.0500847000
_diffrn_orient_matrix_UB_31      0.0958669000
_diffrn_orient_matrix_UB_32      -0.0003591000
_diffrn_orient_matrix_UB_33      -0.0194480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72103
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.892
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2335
_refine_ls_number_reflns         24930
_refine_ls_number_restraints     2148
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0700
_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)+(0.1286P)²+5.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21933
_reflns_number_total             24930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04005c2.cif
_cod_data_source_block           tbmu4-150k
_cod_depositor_comments
'Adding full bibliography for 7126782--7126783.cif.'
_cod_original_cell_volume        6844.64(14)
_cod_database_code               7126783
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C120H120O34S8N2
_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 99.81
_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
2. Restrained distances
 N1-C143 \\sim C146-N2
 with sigma of 0.001
 C146-C145 \\sim C145-C144 \\sim C144-C143
 with sigma of 0.001
 N2-C146 \\sim C143-N1
 with sigma of 0.001
 N1-C142 \\sim N2-C147
 with sigma of 0.001
 H14G-H14H \\sim H15G-H15H
 with sigma of 0.04
 N1-C142 \\sim N2B-C153
 with sigma of 0.02
 N2-C147 \\sim N1B-C148
 with sigma of 0.02
 C145-C147 \\sim C150-C148
 with sigma of 0.04
 H14M-C147 \\sim H14O-C148
 with sigma of 0.04
 C142-C143 \\sim C153-C152
 with sigma of 0.02
 C143-H14G \\sim C152-H15G
 with sigma of 0.02
 C144-H14L \\sim C151-H15D
 with sigma of 0.04
 C143-H14H \\sim C152-H15H
 with sigma of 0.02
 C143-C144 \\sim C152-C151
 with sigma of 0.02
 H14I-C145 \\sim H15E-C150
 with sigma of 0.04
 H14J-C145 \\sim H15F-C150
 with sigma of 0.04
 C145-H14M \\sim C150-H14O
 with sigma of 0.04
 H14K-C146 \\sim H15C-C149
 with sigma of 0.04
 C144-H14I \\sim C151-H15E
 with sigma of 0.02
 C144-H14J \\sim C151-H15F
 with sigma of 0.02
 C144-C145 \\sim C151-C150
 with sigma of 0.02
 C143-H14J \\sim C152-H15F
 with sigma of 0.04
 C143-C145 \\sim C152-C150
 with sigma of 0.04
 C145-H14K \\sim C150-H15C
 with sigma of 0.02
 H14G-C144 \\sim H15G-C151
 with sigma of 0.04
 C145-H14L \\sim C150-H15D
 with sigma of 0.02
 C145-C146 \\sim C150-C149
 with sigma of 0.02
 H14H-C144 \\sim H15H-C151
 with sigma of 0.04
 C144-H14K \\sim C151-H15C
 with sigma of 0.04
 C144-C146 \\sim C151-C149
 with sigma of 0.04
 C146-H14M \\sim C149-H14O
 with sigma of 0.02
 C146-H14N \\sim C149-H14P
 with sigma of 0.02
 H14I-H14J \\sim H15E-H15F
 with sigma of 0.04
 C146-C147 \\sim C149-C148
 with sigma of 0.02
 C145-H14N \\sim C150-H14P
 with sigma of 0.04
 N1-C143 \\sim N2B-C152
 with sigma of 0.04
 H14K-H14L \\sim H15C-H15D
 with sigma of 0.04
 H14L-C146 \\sim H15D-C149
 with sigma of 0.04
 N2-C146 \\sim N1B-C149
 with sigma of 0.04
 C142-H14G \\sim C153-H15G
 with sigma of 0.04
 H14M-H14N \\sim H14O-H14P
 with sigma of 0.04
 C142-H14H \\sim C153-H15H
 with sigma of 0.04
 C142-C144 \\sim C153-C151
 with sigma of 0.04
 H14N-C147 \\sim H14P-C148
 with sigma of 0.04
 C143-H14I \\sim C152-H15E
 with sigma of 0.04
 C150-H15E \\sim C156-H15M
 with sigma of 0.04
 C150-H14O \\sim C156-H15I
 with sigma of 0.04
 C150-C148 \\sim C156-C154
 with sigma of 0.04
 C149-N1B \\sim C155-N1C
 with sigma of 0.04
 C153-H15H \\sim C159-H15P
 with sigma of 0.04
 C152-H15E \\sim C158-H15M
 with sigma of 0.04
 H15C-C149 \\sim H15K-C155
 with sigma of 0.04
 C151-H15C \\sim C157-H15K
 with sigma of 0.04
 H14O-H14P \\sim H15I-H15J
 with sigma of 0.04
 C151-C149 \\sim C157-C155
 with sigma of 0.04
 H15E-H15F \\sim H15M-H15N
 with sigma of 0.04
 H15G-H15H \\sim H15O-H15P
 with sigma of 0.04
 C150-C151 \\sim C156-C157
 with sigma of 0.02
 C150-C152 \\sim C156-C158
 with sigma of 0.04
 C150-H15C \\sim C156-H15K
 with sigma of 0.02
 C150-H15F \\sim C156-H15N
 with sigma of 0.04
 C150-H15D \\sim C156-H15L
 with sigma of 0.02
 C150-H14P \\sim C156-H15J
 with sigma of 0.04
 C150-C149 \\sim C156-C155
 with sigma of 0.02
 N2B-C152 \\sim N2C-C158
 with sigma of 0.04
 C153-H15G \\sim C159-H15O
 with sigma of 0.04
 C153-C151 \\sim C159-C157
 with sigma of 0.04
 N2B-C153 \\sim N2C-C159
 with sigma of 0.02
 C153-C152 \\sim C159-C158
 with sigma of 0.02
 C152-H15F \\sim C158-H15N
 with sigma of 0.04
 C152-H15G \\sim C158-H15O
 with sigma of 0.02
 H15G-C151 \\sim H15O-C157
 with sigma of 0.04
 C152-H15H \\sim C158-H15P
 with sigma of 0.02
 H15H-C151 \\sim H15P-C157
 with sigma of 0.04
 C152-C151 \\sim C158-C157
 with sigma of 0.02
 C151-H15D \\sim C157-H15L
 with sigma of 0.04
 C151-H15E \\sim C157-H15M
 with sigma of 0.02
 C151-H15F \\sim C157-H15N
 with sigma of 0.02
 H15C-H15D \\sim H15K-H15L
 with sigma of 0.04
 H15D-C149 \\sim H15L-C155
 with sigma of 0.04
 H14O-C148 \\sim H15I-C154
 with sigma of 0.04
 C149-H14O \\sim C155-H15I
 with sigma of 0.02
 C149-H14P \\sim C155-H15J
 with sigma of 0.02
 H14P-C148 \\sim H15J-C154
 with sigma of 0.04
 C149-C148 \\sim C155-C154
 with sigma of 0.02
 C148-N1B \\sim C154-N1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C107) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A)
\\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H17C)=Sof(H17D)=Sof(S2B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=Sof(C18B)=Sof(H18C)=
 Sof(H18D)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(S2A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=FVAR(1)
 Fixed Sof: H68A(0.8) H68B(0.8) H68C(0.2) H68D(0.2) H93C(0.35) H93D(0.35)
 H93A(0.65) H93B(0.65) H11A(0.55) H11B(0.55) H11C(0.45) H11D(0.45) S1A(0.5)
 S3A(0.5) S4A(0.5) S6A(0.2) S8A(0.65) S9A(0.55) O2A(0.5) O3A(0.5) O4A(0.5)
 O10A(0.5) O11A(0.5) O12A(0.5) O14A(0.5) O15A(0.5) O16A(0.5) O22A(0.8)
 O23A(0.2) O24A(0.8) O30A(0.65) O31A(0.65) O32A(0.65) O34A(0.55) O35A(0.55)
 O36A(0.55) C8A(0.5) H8AA(0.5) H8AB(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C10A(0.5)
 C11A(0.5) H11E(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C15A(0.5) H15A(0.5)
 C16A(0.5) H16A(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C33A(0.5)
 H33A(0.5) H33B(0.5) C34A(0.5) H34A(0.5) H34B(0.5) C35A(0.5) C36A(0.5)
 H36A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) C40A(0.5) H40A(0.5) C41A(0.5)
 H41A(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C42A(0.5) H42A(0.5)
 H42B(0.5) C43A(0.5) H43A(0.5) H43B(0.5) C44A(0.5) C45A(0.5) H45A(0.5)
 C46A(0.5) H46A(0.5) C47A(0.5) C49A(0.5) H49A(0.5) C50A(0.5) H50A(0.5)
 C48A(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C69A(0.2) C70A(0.2) H70A(0.2)
 C71A(0.2) H71A(0.2) C72A(0.2) C74A(0.2) H74A(0.2) C75A(0.2) H75A(0.2)
 C73A(0.2) H73A(0.2) H73B(0.2) H73C(0.2) C94(0.65) C95(0.65) H95(0.65)
 C96(0.65) H96(0.65) C97(0.65) C99(0.65) H99(0.65) C100(0.65) H100(0.65)
 C98(0.65) H98A(0.65) H98B(0.65) H98C(0.65) C116(0.55) H11F(0.55) H11G(0.55)
 C117(0.55) C123(0.55) H123(0.55) C122(0.55) H122(0.55) C120(0.55) C119(0.55)
 H119(0.55) C118(0.55) H118(0.55) C121(0.55) H12B(0.55) H12C(0.55) H12D(0.55)
 S1B(0.5) S3B(0.5) S4B(0.5) S6B(0.8) S8B(0.35) S9B(0.45) O2(0.5) O3B(0.5)
 O4B(0.5) O10B(0.5) O11B(0.5) O12B(0.5) O14B(0.5) O15B(0.5) O16B(0.5) O22B(0.2)
 O23B(0.2) O24B(0.8) O30B(0.35) O31B(0.35) O32B(0.35) O34B(0.45) O35B(0.45)
 O36B(0.45) C8(0.5) H8A(0.5) H8B(0.5) C10B(0.5) C11B(0.5) H11H(0.5) C12B(0.5)
 H12E(0.5) C13B(0.5) C15B(0.5) H15B(0.5) C16B(0.5) H16B(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C33B(0.5) H33C(0.5) H33D(0.5) C34B(0.5)
 H34C(0.5) H34D(0.5) C35B(0.5) C36B(0.5) H36B(0.5) C37B(0.5) H37B(0.5)
 C38B(0.5) C40B(0.5) H40B(0.5) C41B(0.5) H41B(0.5) C39B(0.5) H39D(0.5)
 H39E(0.5) H39F(0.5) C42B(0.5) H42C(0.5) H42D(0.5) C43B(0.5) H43C(0.5)
 H43D(0.5) C44(0.5) H44A(0.5) H44B(0.5) C44B(0.5) C45B(0.5) H45B(0.5) C46B(0.5)
 H46B(0.5) C47B(0.5) C49B(0.5) H49B(0.5) C50B(0.5) H50B(0.5) C48B(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5) C69B(0.8) C70B(0.8) H70B(0.8) C71B(0.8)
 H71B(0.8) C72B(0.8) C74B(0.8) H74B(0.8) C75B(0.8) H75B(0.8) C73B(0.8)
 H73D(0.8) H73E(0.8) H73F(0.8) C104(0.35) C106(0.35) H106(0.35) C107(0.35)
 H107(0.35) C101(0.35) C102(0.35) H102(0.35) C103(0.35) H103(0.35) C105(0.35)
 H10C(0.35) H10D(0.35) H10E(0.35) C124(0.45) H12F(0.45) H12G(0.45) C125(0.45)
 C131(0.45) H131(0.45) C130(0.45) H130(0.45) C128(0.45) C127(0.45) H127(0.45)
 C126(0.45) H126(0.45) C129(0.45) H12H(0.45) H12I(0.45) H12J(0.45) N1(0.3)
 N2(0.3) C142(0.3) C143(0.3) H14G(0.3) H14H(0.3) C144(0.3) H14I(0.3) H14J(0.3)
 C145(0.3) H14K(0.3) H14L(0.3) C146(0.3) H14M(0.3) H14N(0.3) C147(0.3) N1B(0.4)
 N2B(0.4) C148(0.4) C149(0.4) H14O(0.4) H14P(0.4) C150(0.4) H15C(0.4) H15D(0.4)
 C151(0.4) H15E(0.4) H15F(0.4) C152(0.4) H15G(0.4) H15H(0.4) C153(0.4) N1C(0.3)
 N2C(0.3) C154(0.3) C155(0.3) H15I(0.3) H15J(0.3) C156(0.3) H15K(0.3) H15L(0.3)
 C157(0.3) H15M(0.3) H15N(0.3) C158(0.3) H15O(0.3) H15P(0.3) C159(0.3)
 Fixed Uiso: N1(0.1) N2(0.1) C142(0.1) C143(0.1) H14G(0.1) H14H(0.1) C144(0.1)
 H14I(0.1) H14J(0.1) C145(0.1) H14K(0.1) H14L(0.1) C146(0.1) H14M(0.1)
 H14N(0.1) C147(0.1) N1B(0.1) N2B(0.1) C148(0.1) C149(0.1) H14O(0.1) H14P(0.1)
 C150(0.1) H15C(0.1) H15D(0.1) C151(0.1) H15E(0.1) H15F(0.1) C152(0.1)
 H15G(0.1) H15H(0.1) C153(0.1) N1C(0.1) N2C(0.1) C154(0.1) C155(0.1) H15I(0.1)
 H15J(0.1) C156(0.1) H15K(0.1) H15L(0.1) C157(0.1) H15M(0.1) H15N(0.1)
 C158(0.1) H15O(0.1) H15P(0.1) C159(0.1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C17(H17A,H17B), C17(H17C,H17D), C26(H26A,H26B), C51(H51A,H51B),
 C58(H58A,H58B), C59(H59A,H59B), C67(H67A,H67B), C68(H68A,H68B), C68(H68C,H68D),
  C76(H76A,H76B), C83(H83A,H83B), C84(H84A,H84B), C92(H92A,H92B), C93(H93C,
 H93D), C93(H93A,H93B), C108(H10A,H10B), C115(H11A,H11B), C115(H11C,H11D),
 C132(H13A,H13B), C133(H13C,H13D), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C18A(H18A,
 H18B), C33A(H33A,H33B), C34A(H34A,H34B), C42A(H42A,H42B), C43A(H43A,H43B),
 C116(H11F,H11G), C8(H8A,H8B), C18B(H18C,H18D), C33B(H33C,H33D), C34B(H34C,
 H34D), C42B(H42C,H42D), C43B(H43C,H43D), C44(H44A,H44B), C124(H12F,H12G),
 C143(H14G,H14H), C144(H14I,H14J), C145(H14K,H14L), C146(H14M,H14N)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C28(H28), C31(H31), C53(H53), C56(H56), C61(H61), C62(H62),
 C65(H65), C66(H66), C78(H78), C81(H81), C86(H86), C87(H87), C90(H90), C91(H91),
  C110(H110), C113(H113), C135(H135), C136(H136), C140(H140), C141(H141),
 C11A(H11E), C12A(H12A), C15A(H15A), C16A(H16A), C20A(H20A), C21A(H21A),
 C24A(H24A), C25A(H25A), C36A(H36A), C37A(H37A), C40A(H40A), C41A(H41A),
 C45A(H45A), C46A(H46A), C49A(H49A), C50A(H50A), C70A(H70A), C71A(H71A),
 C74A(H74A), C75A(H75A), C95(H95), C96(H96), C99(H99), C100(H100), C123(H123),
 C122(H122), C119(H119), C118(H118), C11B(H11H), C12B(H12E), C15B(H15B),
 C16B(H16B), C20B(H20B), C21B(H21B), C24B(H24B), C25B(H25B), C36B(H36B),
 C37B(H37B), C40B(H40B), C41B(H41B), C45B(H45B), C46B(H46B), C49B(H49B),
 C50B(H50B), C70B(H70B), C71B(H71B), C74B(H74B), C75B(H75B), C106(H106),
 C107(H107), C102(H102), C103(H103), C131(H131), C130(H130), C127(H127),
 C126(H126)
6.c Fitted hexagon refined as free rotating group:
 C10A(C11A,C12A,C13A,C15A,C16A), C35A(C36A,C37A,C38A,C40A,C41A), C44A(C45A,
 C46A,C47A,C49A,C50A), C69A(C70A,C71A,C72A,C74A,C75A), C94(C95,C96,C97,C99,
 C100), C117(C123,C122,C120,C119,C118), C10B(C11B,C12B,C13B,C15B,C16B),
 C35B(C36B,C37B,C38B,C40B,C41B), C44B(C45B,C46B,C47B,C49B,C50B), C69B(C70B,C71B,
 C72B,C74B,C75B), C104(C106,C107,C101,C102,C103), C125(C131,C130,C128,C127,C126)
6.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C89(H89A,H89B,H89C), C139(H13E,H13F,H13G), C14A(H14A,
 H14B,H14C), C23A(H23A,H23B,H23C), C39A(H39A,H39B,H39C), C48A(H48A,H48B,H48C),
 C73A(H73A,H73B,H73C), C98(H98A,H98B,H98C), C121(H12B,H12C,H12D), C14B(H14D,
 H14E,H14F), C23B(H23D,H23E,H23F), C39B(H39D,H39E,H39F), C48B(H48D,H48E,H48F),
 C73B(H73D,H73E,H73F), C105(H10C,H10D,H10E), C129(H12H,H12I,H12J)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 3.340
_oxdiff_exptl_absorpt_empirical_full_min 0.474
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S5 S 0.55183(5) 0.41529(5) 0.96383(3) 0.04856(18) Uani 1 1 d . . . . .
S7 S 1.02017(6) 0.63559(6) 0.92303(3) 0.0566(2) Uani 1 1 d . . . . .
S10 S 0.25147(5) 0.63306(5) 0.52141(2) 0.04366(17) Uani 1 1 d . . . . .
O1 O 0.35508(18) 0.30851(14) 0.65353(9) 0.0613(5) Uani 1 1 d . . . . .
O5 O 0.25613(15) 0.57512(13) 0.69702(7) 0.0463(4) Uani 1 1 d . . . . .
O9 O 0.32364(16) 0.43300(13) 0.82278(8) 0.0530(5) Uani 1 1 d . . . . .
O13 O 0.41582(15) 0.76700(13) 0.86355(8) 0.0536(5) Uani 1 1 d . . . . .
O17 O 0.65695(13) 0.64373(12) 0.91978(7) 0.0446(4) Uani 1 1 d . . . . .
O18 O 0.59969(14) 0.48393(13) 0.93552(7) 0.0467(4) Uani 1 1 d . . . . .
O19 O 0.56062(17) 0.45236(16) 1.01487(8) 0.0595(6) Uani 1 1 d . . . . .
O20 O 0.45725(16) 0.36555(16) 0.93794(10) 0.0653(6) Uani 1 1 d . . . . .
O21 O 0.76051(15) 0.90286(13) 0.83202(8) 0.0530(5) Uani 1 1 d . . . . .
O25 O 0.92114(15) 0.68427(12) 0.80085(6) 0.0449(4) Uani 1 1 d . . . . .
O26 O 0.96187(15) 0.61659(15) 0.87214(7) 0.0534(5) Uani 1 1 d . . . . .
O27 O 1.11202(19) 0.70438(16) 0.92730(9) 0.0686(6) Uani 1 1 d . . . . .
O28 O 0.9524(2) 0.6404(2) 0.95750(8) 0.0755(7) Uani 1 1 d . . . . .
O29 O 0.78111(16) 0.77136(13) 0.65157(8) 0.0520(5) Uani 1 1 d . . . . .
O33 O 0.73288(14) 0.47173(13) 0.64392(8) 0.0494(5) Uani 1 1 d . . . . .
O37 O 0.46614(12) 0.55087(11) 0.55526(6) 0.0371(4) Uani 1 1 d . . . . .
O38 O 0.35048(13) 0.63782(13) 0.54369(6) 0.0420(4) Uani 1 1 d . . . . .
O39 O 0.21252(16) 0.66768(15) 0.56250(8) 0.0568(5) Uani 1 1 d . . . . .
O40 O 0.26758(15) 0.66851(14) 0.48051(8) 0.0531(5) Uani 1 1 d . . . . .
C1 C 0.39032(17) 0.40292(16) 0.58358(9) 0.0351(5) Uani 1 1 d . . . . .
H1A H 0.358911 0.411488 0.556562 0.042 Uiso 1 1 calc R U . . .
H1B H 0.381619 0.345748 0.575283 0.042 Uiso 1 1 calc R U . . .
C2 C 0.34326(16) 0.42078(16) 0.62978(9) 0.0343(4) Uani 1 1 d . . . . .
C3 C 0.32032(17) 0.48965(16) 0.64130(9) 0.0351(5) Uani 1 1 d . . . . .
H3 H 0.332280 0.523273 0.619838 0.042 Uiso 1 1 calc R U . . .
C4 C 0.27986(17) 0.50839(16) 0.68445(9) 0.0363(5) Uani 1 1 d . . . . .
C5 C 0.26194(17) 0.45941(16) 0.71785(9) 0.0369(5) Uani 1 1 d . . . . .
C6 C 0.28554(19) 0.39165(17) 0.70613(10) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.273862 0.357929 0.727527 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3262(2) 0.37314(17) 0.66312(10) 0.0413(5) Uani 1 1 d . . . . .
C17 C 0.2475(2) 0.6113(2) 0.65839(10) 0.0503(7) Uani 1 1 d . . . . .
H17A H 0.204835 0.569294 0.630420 0.060 Uiso 0.528(14) 1 calc R U P A 1
H17B H 0.311243 0.639051 0.647887 0.060 Uiso 0.528(14) 1 calc R U P A 1
H17C H 0.213128 0.568375 0.628896 0.060 Uiso 0.472(14) 1 calc R U P A 2
H17D H 0.312071 0.645054 0.651115 0.060 Uiso 0.472(14) 1 calc R U P A 2
C26 C 0.21890(18) 0.48006(18) 0.76493(9) 0.0417(5) Uani 1 1 d . . . . .
H26A H 0.183850 0.429850 0.775118 0.050 Uiso 1 1 calc R U . . .
H26B H 0.172133 0.502103 0.758910 0.050 Uiso 1 1 calc R U . . .
C27 C 0.29636(18) 0.54239(17) 0.80610(9) 0.0391(5) Uani 1 1 d . . . . .
C28 C 0.31767(19) 0.62599(18) 0.81715(9) 0.0415(5) Uani 1 1 d . . . . .
H28 H 0.282856 0.644732 0.799365 0.050 Uiso 1 1 calc R U . . .
C29 C 0.39047(19) 0.68249(18) 0.85449(10) 0.0424(5) Uani 1 1 d . . . . .
C30 C 0.44344(18) 0.65648(17) 0.88193(9) 0.0394(5) Uani 1 1 d . . . . .
C31 C 0.42185(19) 0.57245(18) 0.87158(9) 0.0412(5) Uani 1 1 d . . . . .
H31 H 0.456088 0.553879 0.889825 0.049 Uiso 1 1 calc R U . . .
C32 C 0.34966(19) 0.51615(18) 0.83425(9) 0.0408(5) Uani 1 1 d . . . . .
C51 C 0.52595(18) 0.71750(18) 0.92108(9) 0.0422(6) Uani 1 1 d . . . . .
H51A H 0.511263 0.764237 0.936247 0.051 Uiso 1 1 calc R U . . .
H51B H 0.531808 0.691248 0.946339 0.051 Uiso 1 1 calc R U . . .
C52 C 0.62185(18) 0.74729(17) 0.89868(9) 0.0387(5) Uani 1 1 d . . . . .
C53 C 0.6467(2) 0.81281(17) 0.87723(10) 0.0424(5) Uani 1 1 d . . . . .
H53 H 0.605531 0.839791 0.877986 0.051 Uiso 1 1 calc R U . . .
C54 C 0.73269(19) 0.83887(16) 0.85454(10) 0.0414(5) Uani 1 1 d . . . . .
C55 C 0.79645(18) 0.80009(16) 0.85389(9) 0.0384(5) Uani 1 1 d . . . . .
C56 C 0.77213(18) 0.73511(16) 0.87577(9) 0.0389(5) Uani 1 1 d . . . . .
H56 H 0.814108 0.708966 0.875699 0.047 Uiso 1 1 calc R U . . .
C57 C 0.68556(18) 0.70842(16) 0.89789(9) 0.0388(5) Uani 1 1 d . . . . .
C58 C 0.7251(2) 0.6091(2) 0.92555(11) 0.0483(6) Uani 1 1 d . . . . .
H58A H 0.789094 0.652714 0.938799 0.058 Uiso 1 1 calc R U . . .
H58B H 0.731086 0.576844 0.894058 0.058 Uiso 1 1 calc R U . . .
C59 C 0.6878(2) 0.5553(2) 0.95995(11) 0.0495(6) Uani 1 1 d . . . . .
H59A H 0.737048 0.537556 0.968754 0.059 Uiso 1 1 calc R U . . .
H59B H 0.673038 0.585633 0.989711 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6242(2) 0.35866(19) 0.95428(10) 0.0463(6) Uani 1 1 d . . . . .
C61 C 0.6670(2) 0.3490(3) 0.99394(12) 0.0598(8) Uani 1 1 d . . . . .
H61 H 0.660431 0.374384 1.025646 0.072 Uiso 1 1 calc R U . . .
C62 C 0.7200(3) 0.3011(3) 0.98628(13) 0.0653(8) Uani 1 1 d . . . . .
H62 H 0.749028 0.294646 1.013262 0.078 Uiso 1 1 calc R U . . .
C63 C 0.7310(2) 0.2628(2) 0.93986(14) 0.0594(7) Uani 1 1 d . . . . .
C64 C 0.7878(3) 0.2100(2) 0.93245(18) 0.0770(10) Uani 1 1 d . . . . .
H64A H 0.830434 0.224117 0.961698 0.115 Uiso 1 1 calc R U . . .
H64B H 0.826033 0.219355 0.905462 0.115 Uiso 1 1 calc R U . . .
H64C H 0.743051 0.152885 0.925450 0.115 Uiso 1 1 calc R U . . .
C65 C 0.6861(3) 0.2740(3) 0.90043(14) 0.0775(10) Uani 1 1 d . . . . .
H65 H 0.692449 0.248952 0.868622 0.093 Uiso 1 1 calc R U . . .
C66 C 0.6326(3) 0.3210(3) 0.90736(13) 0.0737(10) Uani 1 1 d . . . . .
H66 H 0.602587 0.327175 0.880593 0.088 Uiso 1 1 calc R U . . .
C67 C 0.7085(3) 0.9531(2) 0.83915(16) 0.0676(9) Uani 1 1 d . . . . .
H67A H 0.703412 0.971019 0.873866 0.081 Uiso 1 1 calc R U . . .
H67B H 0.642804 0.921909 0.822318 0.081 Uiso 1 1 calc R U . . .
C68 C 0.7605(3) 1.0260(2) 0.81969(15) 0.0668(8) Uani 1 1 d . . . . .
H68A H 0.739448 1.069359 0.833835 0.080 Uiso 0.8 1 calc R U P B 1
H68B H 0.830582 1.047027 0.828340 0.080 Uiso 0.8 1 calc R U P B 1
H68C H 0.713611 1.048392 0.814668 0.080 Uiso 0.2 1 calc R U P C 2
H68D H 0.810201 1.067162 0.845471 0.080 Uiso 0.2 1 calc R U P C 2
C76 C 0.88839(18) 0.82620(16) 0.82791(9) 0.0399(5) Uani 1 1 d . . . . .
H76A H 0.910927 0.884132 0.828621 0.048 Uiso 1 1 calc R U . . .
H76B H 0.939622 0.819526 0.845092 0.048 Uiso 1 1 calc R U . . .
C77 C 0.86952(17) 0.77555(15) 0.77535(9) 0.0360(5) Uani 1 1 d . . . . .
C78 C 0.83502(18) 0.79938(16) 0.73856(10) 0.0394(5) Uani 1 1 d . . . . .
H78 H 0.825643 0.847932 0.746249 0.047 Uiso 1 1 calc R U . . .
C79 C 0.81428(18) 0.75129(16) 0.69019(10) 0.0387(5) Uani 1 1 d . . . . .
C80 C 0.82772(17) 0.67798(16) 0.67769(9) 0.0345(5) Uani 1 1 d . . . . .
C81 C 0.86279(17) 0.65500(16) 0.71471(9) 0.0351(5) Uani 1 1 d . . . . .
H81 H 0.872212 0.606466 0.707153 0.042 Uiso 1 1 calc R U . . .
C82 C 0.88410(18) 0.70318(16) 0.76287(9) 0.0356(5) Uani 1 1 d . . . . .
C83 C 0.9507(2) 0.61791(18) 0.78798(10) 0.0451(6) Uani 1 1 d . . . . .
H83A H 0.984222 0.620275 0.758624 0.054 Uiso 1 1 calc R U . . .
H83B H 0.893874 0.565490 0.781534 0.054 Uiso 1 1 calc R U . . .
C84 C 1.0176(2) 0.6257(2) 0.82982(10) 0.0504(6) Uani 1 1 d . . . . .
H84A H 1.042416 0.583307 0.821460 0.060 Uiso 1 1 calc R U . . .
H84B H 1.072864 0.679273 0.837333 0.060 Uiso 1 1 calc R U . . .
C85 C 1.0413(2) 0.5478(2) 0.92150(10) 0.0522(6) Uani 1 1 d . . . . .
C86 C 0.9734(2) 0.4838(2) 0.93804(11) 0.0573(7) Uani 1 1 d . . . . .
H86 H 0.915735 0.486475 0.948584 0.069 Uiso 1 1 calc R U . . .
C87 C 0.9921(3) 0.4167(2) 0.93867(12) 0.0599(7) Uani 1 1 d . . . . .
H87 H 0.946731 0.374241 0.950087 0.072 Uiso 1 1 calc R U . . .
C88 C 1.0767(3) 0.4099(2) 0.92281(12) 0.0611(7) Uani 1 1 d . . . . .
C89 C 1.0951(4) 0.3354(3) 0.92410(17) 0.0836(12) Uani 1 1 d . . . . .
H89A H 1.067271 0.315294 0.951556 0.125 Uiso 1 1 calc R U . . .
H89B H 1.164335 0.350307 0.927308 0.125 Uiso 1 1 calc R U . . .
H89C H 1.065292 0.293070 0.894263 0.125 Uiso 1 1 calc R U . . .
C90 C 1.1417(3) 0.4733(3) 0.90518(14) 0.0688(9) Uani 1 1 d . . . . .
H90 H 1.197923 0.469322 0.893327 0.083 Uiso 1 1 calc R U . . .
C91 C 1.1256(3) 0.5420(3) 0.90466(13) 0.0638(8) Uani 1 1 d . . . . .
H91 H 1.170953 0.584243 0.893087 0.077 Uiso 1 1 calc R U . . .
C92 C 0.7774(2) 0.84979(19) 0.66065(12) 0.0508(6) Uani 1 1 d . . . . .
H92A H 0.842185 0.893509 0.672101 0.061 Uiso 1 1 calc R U . . .
H92B H 0.734005 0.854729 0.685481 0.061 Uiso 1 1 calc R U . . .
C93 C 0.7401(3) 0.8559(2) 0.61335(12) 0.0570(7) Uani 1 1 d . . . . .
H93C H 0.722579 0.902605 0.619135 0.068 Uiso 0.35 1 calc R U P D 2
H93D H 0.682142 0.806195 0.598722 0.068 Uiso 0.35 1 calc R U P D 2
H93A H 0.676672 0.810722 0.601154 0.068 Uiso 0.65 1 calc R U P E 1
H93B H 0.733297 0.907555 0.617895 0.068 Uiso 0.65 1 calc R U P E 1
C108 C 0.80572(17) 0.62615(16) 0.62515(9) 0.0359(5) Uani 1 1 d . . . . .
H10A H 0.823281 0.662375 0.603322 0.043 Uiso 1 1 calc R U . . .
H10B H 0.845867 0.595098 0.620006 0.043 Uiso 1 1 calc R U . . .
C109 C 0.69917(17) 0.56679(16) 0.61218(8) 0.0343(5) Uani 1 1 d . . . . .
C110 C 0.63308(17) 0.58764(16) 0.58935(8) 0.0337(5) Uani 1 1 d . . . . .
H110 H 0.655515 0.637946 0.581214 0.040 Uiso 1 1 calc R U . . .
C111 C 0.53427(17) 0.53430(15) 0.57862(8) 0.0332(4) Uani 1 1 d . . . . .
C112 C 0.49856(17) 0.45915(15) 0.59117(8) 0.0328(4) Uani 1 1 d . . . . .
C113 C 0.56487(18) 0.43747(16) 0.61309(9) 0.0347(5) Uani 1 1 d . . . . .
H113 H 0.542582 0.387223 0.621296 0.042 Uiso 1 1 calc R U . . .
C114 C 0.66368(18) 0.49029(16) 0.62272(9) 0.0367(5) Uani 1 1 d . . . . .
C115 C 0.7083(2) 0.38665(18) 0.64058(11) 0.0461(6) Uani 1 1 d . . . . .
H11A H 0.658872 0.352513 0.613032 0.055 Uiso 0.55 1 calc R U P F 1
H11B H 0.681342 0.373322 0.670233 0.055 Uiso 0.55 1 calc R U P F 1
H11C H 0.691370 0.354110 0.606711 0.055 Uiso 0.45 1 calc R U P G 2
H11D H 0.653979 0.364448 0.659195 0.055 Uiso 0.45 1 calc R U P G 2
C132 C 0.50189(18) 0.62456(17) 0.53912(9) 0.0374(5) Uani 1 1 d . . . . .
H13A H 0.555428 0.626594 0.519428 0.045 Uiso 1 1 calc R U . . .
H13B H 0.525932 0.672426 0.567145 0.045 Uiso 1 1 calc R U . . .
C133 C 0.41918(19) 0.62492(18) 0.50913(9) 0.0391(5) Uani 1 1 d . . . . .
H13C H 0.443363 0.669023 0.492674 0.047 Uiso 1 1 calc R U . . .
H13D H 0.387207 0.572760 0.484559 0.047 Uiso 1 1 calc R U . . .
C134 C 0.1796(2) 0.52695(19) 0.50064(10) 0.0432(5) Uani 1 1 d . . . . .
C135 C 0.0965(2) 0.5014(2) 0.46818(10) 0.0472(6) Uani 1 1 d . . . . .
H135 H 0.082952 0.539477 0.456198 0.057 Uiso 1 1 calc R U . . .
C136 C 0.0346(2) 0.4187(2) 0.45412(12) 0.0554(6) Uani 1 1 d . . . . .
H136 H -0.021386 0.401201 0.432645 0.066 Uiso 1 1 calc R U . . .
C137 C 0.0541(2) 0.3610(2) 0.47133(12) 0.0591(7) Uani 1 1 d . . . . .
C139 C -0.0125(3) 0.2706(3) 0.4551(2) 0.0925(13) Uani 1 1 d . . . . .
H13E H -0.071903 0.260462 0.470420 0.139 Uiso 1 1 calc R U . . .
H13F H 0.019539 0.239119 0.464300 0.139 Uiso 1 1 calc R U . . .
H13G H -0.027685 0.254416 0.420048 0.139 Uiso 1 1 calc R U . . .
C140 C 0.1387(3) 0.3877(2) 0.50274(13) 0.0601(7) Uani 1 1 d . . . . .
H140 H 0.153399 0.349320 0.513783 0.072 Uiso 1 1 calc R U . . .
C141 C 0.2013(2) 0.4702(2) 0.51780(11) 0.0521(6) Uani 1 1 d . . . . .
H141 H 0.257322 0.487554 0.539218 0.063 Uiso 1 1 calc R U . . .
S1A S 0.5005(4) 0.1757(3) 0.6022(2) 0.1137(19) Uani 0.5 1 d . . P H 1
S2A S 0.2437(7) 0.7992(3) 0.74987(18) 0.0737(11) Uani 0.528(14) 1 d . . P A 1
S3A S 0.1558(3) 0.21356(18) 0.79807(11) 0.0712(7) Uani 0.5 1 d . . P I 1
S4A S 0.51992(15) 1.02698(11) 0.89453(12) 0.0648(5) Uani 0.5 1 d . . P J 1
S6A S 0.7532(3) 1.0507(2) 0.74116(14) 0.0434(8) Uani 0.2 1 d . . P K 1
S8A S 0.7737(4) 0.8410(3) 0.5257(2) 0.0636(10) Uani 0.65 1 d . . P L 1
S9A S 0.9741(2) 0.4492(2) 0.67940(9) 0.0407(6) Uani 0.55 1 d . . P M 1
O2A O 0.3936(8) 0.1750(5) 0.5966(4) 0.129(2) Uani 0.5 1 d . U P H 1
O3A O 0.5349(8) 0.1973(5) 0.5615(4) 0.132(3) Uani 0.5 1 d . U P H 1
O4A O 0.5497(10) 0.2314(4) 0.6504(4) 0.172(4) Uani 0.5 1 d . U P H 1
O6A O 0.2780(12) 0.7400(9) 0.7147(6) 0.060(2) Uani 0.528(14) 1 d . . P A 1
O7A O 0.1659(10) 0.7547(6) 0.7745(4) 0.091(3) Uani 0.528(14) 1 d . . P A 1
O8A O 0.3319(10) 0.8599(6) 0.7770(3) 0.094(2) Uani 0.528(14) 1 d . . P A 1
O10A O 0.2311(4) 0.2831(3) 0.83687(18) 0.0618(11) Uani 0.5 1 d . . P I 1
O11A O 0.0635(7) 0.2197(6) 0.8075(4) 0.101(2) Uani 0.5 1 d . . P I 1
O12A O 0.1912(6) 0.2169(5) 0.7498(3) 0.095(2) Uani 0.5 1 d . . P I 1
O14A O 0.4427(4) 0.9356(3) 0.8688(2) 0.0732(12) Uani 0.5 1 d . . P J 1
O15A O 0.5741(6) 1.0263(5) 0.9354(4) 0.0724(17) Uani 0.5 1 d . . P J 1
O16A O 0.5682(4) 1.0555(4) 0.8551(2) 0.0753(13) Uani 0.5 1 d . . P J 1
O22A O 0.7381(3) 1.0009(2) 0.76589(12) 0.0674(7) Uani 0.8 1 d . . P K 1
O23A O 0.8557(11) 1.1196(9) 0.7579(7) 0.085(3) Uani 0.2 1 d . . P K 1
O24A O 0.7634(5) 1.0232(3) 0.68716(16) 0.1016(16) Uani 0.8 1 d . . P K 1
O30A O 0.8087(9) 0.8521(9) 0.5801(4) 0.064(2) Uani 0.65 1 d . . P L 1
O31A O 0.8474(6) 0.8292(4) 0.4985(3) 0.0900(18) Uani 0.65 1 d . . P L 1
O32A O 0.6737(5) 0.7808(3) 0.5133(2) 0.0783(15) Uani 0.65 1 d . . P L 1
O34A O 0.8621(2) 0.4152(2) 0.68125(10) 0.0338(6) Uani 0.55 1 d . . P M 1
O35A O 0.9968(3) 0.4925(3) 0.64113(19) 0.0484(9) Uani 0.55 1 d . . P M 1
O36A O 1.0172(6) 0.4925(6) 0.7287(2) 0.0596(16) Uani 0.55 1 d . . P M 1
C8A C 0.3611(9) 0.2603(6) 0.6776(4) 0.096(3) Uani 0.5 1 d . U P H 1
H8AA H 0.306413 0.247584 0.697164 0.116 Uiso 0.5 1 calc R U P H 1
H8AB H 0.420540 0.289678 0.700127 0.116 Uiso 0.5 1 calc R U P H 1
C9A C 0.3617(11) 0.1830(8) 0.6500(6) 0.107(3) Uani 0.5 1 d . U P H 1
H9AA H 0.296160 0.140466 0.647900 0.129 Uiso 0.5 1 calc R U P H 1
H9AB H 0.404556 0.170177 0.669194 0.129 Uiso 0.5 1 calc R U P H 1
C10A C 0.4820(3) 0.07650(19) 0.60190(14) 0.0458(10) Uani 0.5 1 d G . P H 1
C11A C 0.5142(4) 0.0586(2) 0.64220(13) 0.062(2) Uani 0.5 1 d G . P H 1
H11E H 0.542503 0.100047 0.670990 0.074 Uiso 0.5 1 calc R U P H 1
C12A C 0.5039(4) -0.0213(3) 0.63948(16) 0.071(2) Uani 0.5 1 d G . P H 1
H12A H 0.525439 -0.033260 0.666448 0.085 Uiso 0.5 1 calc R U P H 1
C13A C 0.4616(3) -0.0832(2) 0.5965(2) 0.0617(13) Uani 0.5 1 d G . P H 1
C15A C 0.4294(3) -0.0653(2) 0.55615(16) 0.0748(16) Uani 0.5 1 d G . P H 1
H15A H 0.401083 -0.106788 0.527365 0.090 Uiso 0.5 1 calc R U P H 1
C16A C 0.4397(3) 0.0145(3) 0.55887(13) 0.0608(14) Uani 0.5 1 d G . P H 1
H16A H 0.418146 0.026519 0.531906 0.073 Uiso 0.5 1 calc R U P H 1
C14A C 0.4504(8) -0.1697(5) 0.5920(6) 0.126(4) Uani 0.5 1 d . . P H 1
H14A H 0.486460 -0.170919 0.619775 0.188 Uiso 0.5 1 calc R U P H 1
H14B H 0.475184 -0.188615 0.562429 0.188 Uiso 0.5 1 calc R U P H 1
H14C H 0.382364 -0.205118 0.591002 0.188 Uiso 0.5 1 calc R U P H 1
C18A C 0.2061(14) 0.6704(11) 0.6787(8) 0.050(3) Uani 0.528(14) 1 d . . P A 1
H18A H 0.187378 0.689448 0.652544 0.060 Uiso 0.528(14) 1 calc R U P A 1
H18B H 0.148014 0.644036 0.693954 0.060 Uiso 0.528(14) 1 calc R U P A 1
C19A C 0.1984(8) 0.8428(6) 0.7116(4) 0.0533(17) Uani 0.528(14) 1 d . . P A 1
C20A C 0.1051(9) 0.8327(7) 0.7096(5) 0.076(3) Uani 0.528(14) 1 d . . P A 1
H20A H 0.061556 0.798519 0.726632 0.091 Uiso 0.528(14) 1 calc R U P A 1
C21A C 0.0732(8) 0.8718(8) 0.6829(6) 0.085(3) Uani 0.528(14) 1 d . . P A 1
H21A H 0.008765 0.866338 0.683302 0.102 Uiso 0.528(14) 1 calc R U P A 1
C22A C 0.1354(8) 0.9202(6) 0.6548(5) 0.071(2) Uani 0.528(14) 1 d . . P A 1
C23A C 0.1013(10) 0.9643(8) 0.6247(6) 0.109(4) Uani 0.528(14) 1 d . . P A 1
H23A H 0.033440 0.931988 0.612729 0.164 Uiso 0.528(14) 1 calc R U P A 1
H23B H 0.139406 0.971563 0.597524 0.164 Uiso 0.528(14) 1 calc R U P A 1
H23C H 0.109462 1.017256 0.644849 0.164 Uiso 0.528(14) 1 calc R U P A 1
C24A C 0.2323(8) 0.9288(7) 0.6567(4) 0.069(2) Uani 0.528(14) 1 d . . P A 1
H24A H 0.275889 0.960179 0.638362 0.083 Uiso 0.528(14) 1 calc R U P A 1
C25A C 0.2630(8) 0.8911(7) 0.6856(4) 0.063(2) Uani 0.528(14) 1 d . . P A 1
H25A H 0.328043 0.898249 0.687658 0.076 Uiso 0.528(14) 1 calc R U P A 1
C33A C 0.3759(15) 0.3963(8) 0.8471(8) 0.055(3) Uani 0.5 1 d . . P I 1
H33A H 0.444288 0.418268 0.841262 0.065 Uiso 0.5 1 calc R U P I 1
H33B H 0.372615 0.410829 0.882192 0.065 Uiso 0.5 1 calc R U P I 1
C34A C 0.3374(7) 0.3166(5) 0.8304(3) 0.0543(17) Uani 0.5 1 d . . P I 1
H34A H 0.370011 0.292986 0.848007 0.065 Uiso 0.5 1 calc R U P I 1
H34B H 0.345947 0.301777 0.795926 0.065 Uiso 0.5 1 calc R U P I 1
C35A C 0.1507(9) 0.1252(6) 0.8118(4) 0.059(2) Uani 0.5 1 d G . P I 1
C36A C 0.2041(8) 0.0845(6) 0.7865(3) 0.066(2) Uani 0.5 1 d G . P I 1
H36A H 0.237217 0.102219 0.760723 0.079 Uiso 0.5 1 calc R U P I 1
C37A C 0.2080(9) 0.0173(7) 0.7998(4) 0.070(3) Uani 0.5 1 d G . P I 1
H37A H 0.243735 -0.009986 0.782917 0.084 Uiso 0.5 1 calc R U P I 1
C38A C 0.1585(11) -0.0092(8) 0.8384(5) 0.062(3) Uani 0.5 1 d G . P I 1
C40A C 0.1052(11) 0.0315(9) 0.8637(5) 0.064(4) Uani 0.5 1 d G . P I 1
H40A H 0.072049 0.013772 0.889478 0.077 Uiso 0.5 1 calc R U P I 1
C41A C 0.1012(10) 0.0987(8) 0.8504(4) 0.057(2) Uani 0.5 1 d G . P I 1
H41A H 0.065529 0.125977 0.867284 0.068 Uiso 0.5 1 calc R U P I 1
C39A C 0.1644(14) -0.0772(10) 0.8560(6) 0.087(4) Uani 0.5 1 d . . P I 1
H39A H 0.119096 -0.129134 0.835455 0.130 Uiso 0.5 1 calc R U P I 1
H39B H 0.148116 -0.072299 0.889173 0.130 Uiso 0.5 1 calc R U P I 1
H39C H 0.229687 -0.074292 0.854817 0.130 Uiso 0.5 1 calc R U P I 1
C42A C 0.3472(7) 0.7897(6) 0.8874(4) 0.062(2) Uani 0.5 1 d . . P J 1
H42A H 0.336691 0.771189 0.917229 0.075 Uiso 0.5 1 calc R U P J 1
H42B H 0.285433 0.763356 0.866529 0.075 Uiso 0.5 1 calc R U P J 1
C43A C 0.3827(12) 0.8862(9) 0.9003(6) 0.067(3) Uani 0.5 1 d . . P J 1
H43A H 0.324443 0.897214 0.903330 0.081 Uiso 0.5 1 calc R U P J 1
H43B H 0.418934 0.908146 0.932707 0.081 Uiso 0.5 1 calc R U P J 1
C44A C 0.4482(4) 1.0797(3) 0.9169(2) 0.0540(15) Uani 0.5 1 d G . P J 1
C45A C 0.4186(4) 1.1176(4) 0.88652(19) 0.0603(16) Uani 0.5 1 d G . P J 1
H45A H 0.438661 1.115705 0.855235 0.072 Uiso 0.5 1 calc R U P J 1
C46A C 0.3591(5) 1.1582(4) 0.9029(2) 0.0591(18) Uani 0.5 1 d G . P J 1
H46A H 0.339381 1.183554 0.882652 0.071 Uiso 0.5 1 calc R U P J 1
C47A C 0.3292(6) 1.1610(5) 0.9497(3) 0.0523(18) Uani 0.5 1 d G . P J 1
C49A C 0.3587(6) 1.1231(5) 0.9800(2) 0.058(2) Uani 0.5 1 d G . P J 1
H49A H 0.338696 1.125000 1.011328 0.069 Uiso 0.5 1 calc R U P J 1
C50A C 0.4182(5) 1.0825(4) 0.9636(2) 0.0593(17) Uani 0.5 1 d G . P J 1
H50A H 0.437977 1.057150 0.983912 0.071 Uiso 0.5 1 calc R U P J 1
C48A C 0.2736(16) 1.2112(12) 0.9670(10) 0.055(3) Uani 0.5 1 d . . P J 1
H48A H 0.318366 1.267799 0.980127 0.083 Uiso 0.5 1 calc R U P J 1
H48B H 0.235126 1.191247 0.992126 0.083 Uiso 0.5 1 calc R U P J 1
H48C H 0.231153 1.207094 0.940073 0.083 Uiso 0.5 1 calc R U P J 1
C69A C 0.6781(8) 1.1006(7) 0.7564(4) 0.067(3) Uani 0.2 1 d G . P K 1
C70A C 0.7067(7) 1.1836(7) 0.7584(4) 0.055(3) Uani 0.2 1 d G . P K 1
H70A H 0.770433 1.215384 0.753402 0.066 Uiso 0.2 1 calc R U P K 1
C71A C 0.6401(9) 1.2192(6) 0.7680(5) 0.074(4) Uani 0.2 1 d G . P K 1
H71A H 0.659200 1.274740 0.769385 0.088 Uiso 0.2 1 calc R U P K 1
C72A C 0.5448(8) 1.1717(8) 0.7756(5) 0.070(3) Uani 0.2 1 d G . P K 1
C74A C 0.5162(7) 1.0887(7) 0.7735(4) 0.067(3) Uani 0.2 1 d G . P K 1
H74A H 0.452484 1.056897 0.778583 0.081 Uiso 0.2 1 calc R U P K 1
C75A C 0.5829(9) 1.0531(6) 0.7640(4) 0.067(3) Uani 0.2 1 d G . P K 1
H75A H 0.563715 0.997539 0.762600 0.080 Uiso 0.2 1 calc R U P K 1
C73A C 0.4700(16) 1.1955(16) 0.7820(8) 0.078(5) Uani 0.2 1 d . . P K 1
H73A H 0.447563 1.190713 0.813439 0.118 Uiso 0.2 1 calc R U P K 1
H73B H 0.417204 1.160767 0.756634 0.118 Uiso 0.2 1 calc R U P K 1
H73C H 0.492154 1.251818 0.780438 0.118 Uiso 0.2 1 calc R U P K 1
C94 C 0.7764(3) 0.93866(17) 0.52743(16) 0.0493(11) Uani 0.65 1 d G . P L 1
C95 C 0.8594(2) 0.9985(2) 0.51585(16) 0.0603(12) Uani 0.65 1 d G . P L 1
H95 H 0.910694 0.985287 0.504432 0.072 Uiso 0.65 1 calc R U P L 1
C96 C 0.8659(2) 1.0780(2) 0.52135(17) 0.0716(15) Uani 0.65 1 d G . P L 1
H96 H 0.921428 1.118051 0.513607 0.086 Uiso 0.65 1 calc R U P L 1
C97 C 0.7892(3) 1.09775(16) 0.53842(17) 0.0658(13) Uani 0.65 1 d G . P L 1
C99 C 0.7062(2) 1.0379(2) 0.54999(15) 0.0621(11) Uani 0.65 1 d G . P L 1
H99 H 0.654929 1.051128 0.561415 0.075 Uiso 0.65 1 calc R U P L 1
C100 C 0.6998(2) 0.95839(19) 0.54450(15) 0.0570(10) Uani 0.65 1 d G . P L 1
H100 H 0.644193 0.918363 0.552241 0.068 Uiso 0.65 1 calc R U P L 1
C98 C 0.7949(6) 1.1842(4) 0.5441(4) 0.100(2) Uani 0.65 1 d . . P L 1
H98A H 0.859051 1.224071 0.558812 0.150 Uiso 0.65 1 calc R U P L 1
H98B H 0.746813 1.191934 0.564732 0.150 Uiso 0.65 1 calc R U P L 1
H98C H 0.782484 1.191224 0.512475 0.150 Uiso 0.65 1 calc R U P L 1
C116 C 0.7970(3) 0.3687(3) 0.63393(18) 0.0367(10) Uani 0.55 1 d . . P M 1
H11F H 0.829404 0.387533 0.606605 0.044 Uiso 0.55 1 calc R U P M 1
H11G H 0.779498 0.309906 0.627880 0.044 Uiso 0.55 1 calc R U P M 1
C117 C 0.9950(7) 0.3591(4) 0.6610(3) 0.0304(13) Uani 0.55 1 d G . P M 1
C123 C 0.9802(8) 0.3060(5) 0.6911(3) 0.056(3) Uani 0.55 1 d G . P M 1
H123 H 0.953706 0.315270 0.720498 0.068 Uiso 0.55 1 calc R U P M 1
C122 C 1.0051(7) 0.2390(4) 0.6772(3) 0.062(2) Uani 0.55 1 d G . P M 1
H122 H 0.995169 0.203506 0.697295 0.074 Uiso 0.55 1 calc R U P M 1
C120 C 1.0447(5) 0.2252(3) 0.6332(3) 0.0568(18) Uani 0.55 1 d G . P M 1
C119 C 1.0595(6) 0.2783(4) 0.6030(2) 0.0587(19) Uani 0.55 1 d G . P M 1
H119 H 1.086033 0.269066 0.573607 0.070 Uiso 0.55 1 calc R U P M 1
C118 C 1.0347(7) 0.3453(4) 0.6169(3) 0.0517(19) Uani 0.55 1 d G . P M 1
H118 H 1.044569 0.380829 0.596808 0.062 Uiso 0.55 1 calc R U P M 1
C121 C 1.0659(10) 0.1493(7) 0.6171(4) 0.100(3) Uani 0.55 1 d . . P M 1
H12B H 1.122344 0.156459 0.636961 0.150 Uiso 0.55 1 calc R U P M 1
H12C H 1.078244 0.141398 0.583296 0.150 Uiso 0.55 1 calc R U P M 1
H12D H 1.010443 0.101799 0.620882 0.150 Uiso 0.55 1 calc R U P M 1
S1B S 0.48735(19) 0.18553(17) 0.64406(10) 0.0865(6) Uani 0.5 1 d . . P H 2
S2B S 0.2200(2) 0.8034(3) 0.7382(2) 0.0479(11) Uani 0.472(14) 1 d . . P A 2
S3B S 0.1741(2) 0.19351(17) 0.77589(15) 0.0725(7) Uani 0.5 1 d . . P I 2
S4B S 0.5314(2) 1.01838(15) 0.92560(10) 0.0576(5) Uani 0.5 1 d . . P J 2
S6B S 0.80891(14) 1.05755(8) 0.73305(5) 0.0728(3) Uani 0.8 1 d . . P K 2
S8B S 0.7987(7) 0.8530(6) 0.5196(3) 0.0642(19) Uani 0.35 1 d . . P L 2
S9B S 0.9884(3) 0.4513(3) 0.66230(17) 0.0612(10) Uani 0.45 1 d . . P M 2
O2 O 0.3765(6) 0.1580(4) 0.6272(4) 0.0922(18) Uani 0.5 1 d . . P H 2
O3B O 0.5303(9) 0.1844(8) 0.6035(6) 0.096(3) Uani 0.5 1 d . . P H 2
O4B O 0.5203(5) 0.2540(4) 0.6838(3) 0.0955(17) Uani 0.5 1 d . . P H 2
O6B O 0.2623(10) 0.7431(9) 0.7068(6) 0.047(2) Uani 0.472(14) 1 d . . P A 2
O7B O 0.1356(5) 0.7560(6) 0.7603(4) 0.0584(19) Uani 0.472(14) 1 d . . P A 2
O8B O 0.3015(5) 0.8690(5) 0.7691(3) 0.065(2) Uani 0.472(14) 1 d . . P A 2
O10B O 0.2830(4) 0.2601(3) 0.79198(19) 0.0658(11) Uani 0.5 1 d . . P I 2
O11B O 0.1084(6) 0.2310(5) 0.7982(3) 0.0798(19) Uani 0.5 1 d . . P I 2
O12B O 0.1743(7) 0.1672(5) 0.7261(3) 0.109(2) Uani 0.5 1 d . . P I 2
O14B O 0.4679(3) 0.9266(3) 0.92523(16) 0.0566(10) Uani 0.5 1 d . . P J 2
O15B O 0.6049(4) 1.0478(4) 0.9668(2) 0.0753(15) Uani 0.5 1 d . . P J 2
O16B O 0.5656(6) 1.0227(5) 0.8777(2) 0.0818(17) Uani 0.5 1 d . . P J 2
O22B O 0.8040(14) 1.0194(10) 0.7788(6) 0.077(3) Uani 0.2 1 d . . P K 2
O23B O 0.7075(17) 0.9984(10) 0.6970(8) 0.093(5) Uani 0.2 1 d . . P K 2
O24B O 0.9068(3) 1.0658(3) 0.7431(2) 0.1096(14) Uani 0.8 1 d . . P K 2
O30B O 0.8228(15) 0.8672(16) 0.5775(6) 0.056(3) Uani 0.35 1 d . . P L 2
O31B O 0.8910(9) 0.8628(9) 0.5005(5) 0.087(3) Uani 0.35 1 d . . P L 2
O32B O 0.7190(9) 0.7764(7) 0.5026(4) 0.079(3) Uani 0.35 1 d . . P L 2
O34B O 0.8797(4) 0.4202(4) 0.6379(3) 0.0741(15) Uani 0.45 1 d . . P M 2
O35B O 1.0387(5) 0.4929(4) 0.6279(3) 0.0777(18) Uani 0.45 1 d . . P M 2
O36B O 1.0034(7) 0.4942(8) 0.7134(4) 0.079(2) Uani 0.45 1 d . . P M 2
C8 C 0.2789(5) 0.2326(4) 0.6439(3) 0.0573(13) Uani 0.5 1 d . . P H 2
H8A H 0.256312 0.212843 0.609094 0.069 Uiso 0.5 1 calc R U P H 2
H8B H 0.224824 0.235621 0.661849 0.069 Uiso 0.5 1 calc R U P H 2
C10B C 0.4904(5) 0.1009(4) 0.6661(3) 0.0872(18) Uani 0.5 1 d G . P H 2
C11B C 0.4778(5) 0.0998(4) 0.7148(3) 0.096(2) Uani 0.5 1 d G . P H 2
H11H H 0.466461 0.141802 0.735942 0.115 Uiso 0.5 1 calc R U P H 2
C12B C 0.4822(5) 0.0358(5) 0.7318(3) 0.110(2) Uani 0.5 1 d G . P H 2
H12E H 0.473742 0.035019 0.764387 0.132 Uiso 0.5 1 calc R U P H 2
C13B C 0.4992(5) -0.0270(4) 0.7002(3) 0.109(2) Uani 0.5 1 d G . P H 2
C15B C 0.5118(6) -0.0259(4) 0.6515(3) 0.120(3) Uani 0.5 1 d G . P H 2
H15B H 0.523147 -0.067879 0.630368 0.144 Uiso 0.5 1 calc R U P H 2
C16B C 0.5074(6) 0.0381(5) 0.6345(2) 0.096(3) Uani 0.5 1 d G . P H 2
H16B H 0.515866 0.038902 0.601922 0.115 Uiso 0.5 1 calc R U P H 2
C14B C 0.5029(7) -0.1000(7) 0.7251(6) 0.121(3) Uani 0.5 1 d . . P H 2
H14D H 0.558811 -0.110962 0.715817 0.182 Uiso 0.5 1 calc R U P H 2
H14E H 0.444255 -0.149516 0.713663 0.182 Uiso 0.5 1 calc R U P H 2
H14F H 0.507878 -0.081376 0.760210 0.182 Uiso 0.5 1 calc R U P H 2
C18B C 0.1902(16) 0.6652(12) 0.6752(9) 0.046(3) Uani 0.472(14) 1 d . . P A 2
H18C H 0.163322 0.674904 0.647185 0.055 Uiso 0.472(14) 1 calc R U P A 2
H18D H 0.137009 0.638516 0.693271 0.055 Uiso 0.472(14) 1 calc R U P A 2
C19B C 0.1802(6) 0.8415(6) 0.6950(4) 0.0448(18) Uani 0.472(14) 1 d . . P A 2
C20B C 0.0847(6) 0.8375(8) 0.6943(5) 0.056(2) Uani 0.472(14) 1 d . . P A 2
H20B H 0.040249 0.811261 0.714333 0.068 Uiso 0.472(14) 1 calc R U P A 2
C21B C 0.0609(7) 0.8744(7) 0.6625(5) 0.062(2) Uani 0.472(14) 1 d . . P A 2
H21B H -0.002213 0.872205 0.661384 0.075 Uiso 0.472(14) 1 calc R U P A 2
C22B C 0.1217(7) 0.9140(6) 0.6322(5) 0.057(2) Uani 0.472(14) 1 d . . P A 2
C23B C 0.0910(9) 0.9527(7) 0.5964(6) 0.081(3) Uani 0.472(14) 1 d . . P A 2
H23D H 0.028450 0.914559 0.578801 0.121 Uiso 0.472(14) 1 calc R U P A 2
H23E H 0.138838 0.965497 0.573562 0.121 Uiso 0.472(14) 1 calc R U P A 2
H23F H 0.086247 1.002483 0.614214 0.121 Uiso 0.472(14) 1 calc R U P A 2
C24B C 0.2140(7) 0.9168(6) 0.6341(5) 0.062(2) Uani 0.472(14) 1 d . . P A 2
H24B H 0.257673 0.943960 0.614096 0.074 Uiso 0.472(14) 1 calc R U P A 2
C25B C 0.2441(7) 0.8808(7) 0.6644(5) 0.057(2) Uani 0.472(14) 1 d . . P A 2
H25B H 0.307087 0.882755 0.664508 0.069 Uiso 0.472(14) 1 calc R U P A 2
C33B C 0.3696(17) 0.4070(9) 0.8538(7) 0.053(2) Uani 0.5 1 d . . P I 2
H33C H 0.370159 0.434439 0.887847 0.063 Uiso 0.5 1 calc R U P I 2
H33D H 0.436616 0.419069 0.846789 0.063 Uiso 0.5 1 calc R U P I 2
C34B C 0.3030(10) 0.3033(6) 0.8429(4) 0.069(2) Uani 0.5 1 d . . P I 2
H34C H 0.338161 0.280715 0.859744 0.083 Uiso 0.5 1 calc R U P I 2
H34D H 0.241260 0.293517 0.856744 0.083 Uiso 0.5 1 calc R U P I 2
C35B C 0.1657(8) 0.1147(6) 0.8031(4) 0.0557(19) Uani 0.5 1 d G . P I 2
C36B C 0.2256(8) 0.0731(7) 0.7905(4) 0.070(3) Uani 0.5 1 d G . P I 2
H36B H 0.268420 0.085991 0.766859 0.084 Uiso 0.5 1 calc R U P I 2
C37B C 0.2216(9) 0.0124(7) 0.8132(4) 0.063(2) Uani 0.5 1 d G . P I 2
H37B H 0.261724 -0.015433 0.804747 0.076 Uiso 0.5 1 calc R U P I 2
C38B C 0.1577(10) -0.0068(8) 0.8485(4) 0.057(2) Uani 0.5 1 d G . P I 2
C40B C 0.0977(10) 0.0347(9) 0.8611(4) 0.058(3) Uani 0.5 1 d G . P I 2
H40B H 0.054933 0.021889 0.884705 0.070 Uiso 0.5 1 calc R U P I 2
C41B C 0.1017(9) 0.0955(8) 0.8384(4) 0.061(2) Uani 0.5 1 d G . P I 2
H41B H 0.061628 0.123313 0.846818 0.073 Uiso 0.5 1 calc R U P I 2
C39B C 0.1560(11) -0.0737(10) 0.8744(5) 0.074(3) Uani 0.5 1 d . . P I 2
H39D H 0.153594 -0.121452 0.850277 0.111 Uiso 0.5 1 calc R U P I 2
H39E H 0.099301 -0.089017 0.891972 0.111 Uiso 0.5 1 calc R U P I 2
H39F H 0.214078 -0.051864 0.896985 0.111 Uiso 0.5 1 calc R U P I 2
C42B C 0.3418(7) 0.7988(6) 0.8691(4) 0.057(2) Uani 0.5 1 d . . P J 2
H42C H 0.305696 0.785015 0.837365 0.069 Uiso 0.5 1 calc R U P J 2
H42D H 0.296107 0.772588 0.890569 0.069 Uiso 0.5 1 calc R U P J 2
C43B C 0.3793(14) 0.8791(9) 0.8874(7) 0.079(5) Uani 0.5 1 d . . P J 2
H43C H 0.326733 0.892184 0.901357 0.095 Uiso 0.5 1 calc R U P J 2
H43D H 0.394640 0.903149 0.859629 0.095 Uiso 0.5 1 calc R U P J 2
C44 C 0.3153(7) 0.1739(5) 0.6598(4) 0.079(2) Uani 0.5 1 d . . P H 2
H44A H 0.349854 0.199012 0.692533 0.095 Uiso 0.5 1 calc R U P H 2
H44B H 0.260221 0.122828 0.660170 0.095 Uiso 0.5 1 calc R U P H 2
C44B C 0.4516(4) 1.0660(3) 0.93774(19) 0.0497(13) Uani 0.5 1 d G . P J 2
C45B C 0.4453(4) 1.1140(4) 0.90742(18) 0.0597(17) Uani 0.5 1 d G . P J 2
H45B H 0.481214 1.117880 0.880543 0.072 Uiso 0.5 1 calc R U P J 2
C46B C 0.3854(5) 1.1561(4) 0.9172(2) 0.0624(19) Uani 0.5 1 d G . P J 2
H46B H 0.381183 1.188199 0.896957 0.075 Uiso 0.5 1 calc R U P J 2
C47B C 0.3318(6) 1.1502(5) 0.9574(3) 0.058(2) Uani 0.5 1 d G . P J 2
C49B C 0.3381(6) 1.1023(5) 0.9877(2) 0.060(2) Uani 0.5 1 d G . P J 2
H49B H 0.302191 1.098341 1.014615 0.072 Uiso 0.5 1 calc R U P J 2
C50B C 0.3980(5) 1.0601(4) 0.97791(19) 0.0558(16) Uani 0.5 1 d G . P J 2
H50B H 0.402221 1.028020 0.998202 0.067 Uiso 0.5 1 calc R U P J 2
C48B C 0.2594(17) 1.1922(13) 0.9682(9) 0.065(4) Uani 0.5 1 d . . P J 2
H48D H 0.284269 1.243006 0.958387 0.098 Uiso 0.5 1 calc R U P J 2
H48E H 0.252611 1.203597 1.002663 0.098 Uiso 0.5 1 calc R U P J 2
H48F H 0.196691 1.156083 0.950129 0.098 Uiso 0.5 1 calc R U P J 2
C69B C 0.8063(2) 1.15429(13) 0.75561(11) 0.0634(10) Uani 0.8 1 d G . P K 2
C70B C 0.7350(2) 1.17335(15) 0.73669(12) 0.0783(14) Uani 0.8 1 d G . P K 2
H70B H 0.686220 1.133722 0.712527 0.094 Uiso 0.8 1 calc R U P K 2
C71B C 0.7366(2) 1.25165(18) 0.75389(13) 0.0815(14) Uani 0.8 1 d G . P K 2
H71B H 0.688894 1.264406 0.741235 0.098 Uiso 0.8 1 calc R U P K 2
C72B C 0.8095(2) 1.31088(13) 0.79002(11) 0.0649(10) Uani 0.8 1 d G . P K 2
C74B C 0.8808(2) 1.29182(14) 0.80894(9) 0.0650(10) Uani 0.8 1 d G . P K 2
H74B H 0.929532 1.331452 0.833104 0.078 Uiso 0.8 1 calc R U P K 2
C75B C 0.8792(2) 1.21352(17) 0.79174(10) 0.0630(10) Uani 0.8 1 d G . P K 2
H75B H 0.926860 1.200768 0.804396 0.076 Uiso 0.8 1 calc R U P K 2
C73B C 0.8143(5) 1.3973(3) 0.8081(2) 0.0879(16) Uani 0.8 1 d . . P K 2
H73D H 0.877771 1.436747 0.804548 0.132 Uiso 0.8 1 calc R U P K 2
H73E H 0.802997 1.407132 0.842070 0.132 Uiso 0.8 1 calc R U P K 2
H73F H 0.765017 1.402726 0.789203 0.132 Uiso 0.8 1 calc R U P K 2
C104 C 0.7138(8) 1.0611(5) 0.5118(4) 0.088(3) Uani 0.35 1 d G U P L 2
C106 C 0.8070(7) 1.0784(4) 0.5320(4) 0.106(4) Uani 0.35 1 d G U P L 2
H106 H 0.851883 1.132865 0.544147 0.127 Uiso 0.35 1 calc R U P L 2
C107 C 0.8329(6) 1.0142(5) 0.5341(4) 0.091(3) Uani 0.35 1 d G U P L 2
H107 H 0.895222 1.025745 0.547634 0.109 Uiso 0.35 1 calc R U P L 2
C101 C 0.7658(7) 0.9327(5) 0.5159(4) 0.065(2) Uani 0.35 1 d G . P L 2
C102 C 0.6726(6) 0.9155(4) 0.4957(3) 0.077(3) Uani 0.35 1 d G U P L 2
H102 H 0.627706 0.860968 0.483550 0.093 Uiso 0.35 1 calc R U P L 2
C103 C 0.6467(6) 0.9796(6) 0.4936(4) 0.096(3) Uani 0.35 1 d G U P L 2
H103 H 0.584366 0.968087 0.480063 0.115 Uiso 0.35 1 calc R U P L 2
C105 C 0.6881(17) 1.1355(11) 0.5096(8) 0.127(5) Uani 0.35 1 d . U P L 2
H10C H 0.730267 1.183878 0.534146 0.190 Uiso 0.35 1 calc R U P L 2
H10D H 0.621134 1.122430 0.515671 0.190 Uiso 0.35 1 calc R U P L 2
H10E H 0.697281 1.145803 0.477758 0.190 Uiso 0.35 1 calc R U P L 2
C124 C 0.8050(7) 0.3879(7) 0.6634(5) 0.074(2) Uani 0.45 1 d . . P M 2
H12F H 0.820173 0.420428 0.697255 0.089 Uiso 0.45 1 calc R U P M 2
H12G H 0.795535 0.332093 0.662944 0.089 Uiso 0.45 1 calc R U P M 2
C125 C 1.0125(10) 0.3655(5) 0.6577(4) 0.046(2) Uani 0.45 1 d G . P M 2
C131 C 0.9873(9) 0.3250(6) 0.6949(3) 0.048(2) Uani 0.45 1 d G . P M 2
H131 H 0.969764 0.349691 0.723928 0.057 Uiso 0.45 1 calc R U P M 2
C130 C 0.9881(7) 0.2476(5) 0.6886(3) 0.064(3) Uani 0.45 1 d G . P M 2
H130 H 0.971187 0.220527 0.713459 0.076 Uiso 0.45 1 calc R U P M 2
C128 C 1.0142(6) 0.2107(4) 0.6452(3) 0.0454(16) Uani 0.45 1 d G . P M 2
C127 C 1.0395(8) 0.2512(5) 0.6081(3) 0.061(2) Uani 0.45 1 d G . P M 2
H127 H 1.057010 0.226456 0.579003 0.073 Uiso 0.45 1 calc R U P M 2
C126 C 1.0387(10) 0.3285(6) 0.6143(4) 0.058(3) Uani 0.45 1 d G . P M 2
H126 H 1.055587 0.355620 0.589471 0.069 Uiso 0.45 1 calc R U P M 2
C129 C 1.0188(7) 0.1276(5) 0.6360(4) 0.063(2) Uani 0.45 1 d . . P M 2
H12H H 1.081008 0.134482 0.649963 0.095 Uiso 0.45 1 calc R U P M 2
H12I H 1.011007 0.103340 0.601279 0.095 Uiso 0.45 1 calc R U P M 2
H12J H 0.967266 0.092094 0.650848 0.095 Uiso 0.45 1 calc R U P M 2
N1 N 0.5538(12) 0.3548(8) 0.7950(5) 0.100 Uiso 0.3 1 d D U P N 1
N2 N 0.5417(14) 0.7344(9) 0.6876(5) 0.100 Uiso 0.3 1 d D U P N 1
C142 C 0.5827(14) 0.4120(11) 0.7739(8) 0.100 Uiso 0.3 1 d D U P N 1
C143 C 0.5739(14) 0.4573(8) 0.7464(5) 0.100 Uiso 0.3 1 d D U P N 1
H14G H 0.512864 0.423774 0.725457 0.100 Uiso 0.3 1 calc DR U P N 1
H14H H 0.625708 0.463368 0.725067 0.100 Uiso 0.3 1 calc DR U P N 1
C144 C 0.5747(14) 0.5391(7) 0.7637(7) 0.100 Uiso 0.3 1 d D U P N 1
H14I H 0.635415 0.573895 0.784797 0.100 Uiso 0.3 1 calc DR U P N 1
H14J H 0.521857 0.534184 0.784309 0.100 Uiso 0.3 1 calc DR U P N 1
C145 C 0.5656(13) 0.5834(8) 0.7287(6) 0.100 Uiso 0.3 1 d D U P N 1
H14K H 0.625920 0.600704 0.713334 0.100 Uiso 0.3 1 calc DR U P N 1
H14L H 0.513440 0.545249 0.703122 0.100 Uiso 0.3 1 calc DR U P N 1
C146 C 0.5455(15) 0.6557(9) 0.7484(6) 0.100 Uiso 0.3 1 d D U P N 1
H14M H 0.484942 0.640325 0.763568 0.100 Uiso 0.3 1 calc DR U P N 1
H14N H 0.598241 0.696455 0.772910 0.100 Uiso 0.3 1 calc DR U P N 1
C147 C 0.5386(18) 0.6852(11) 0.7125(7) 0.100 Uiso 0.3 1 d D U P N 1
N1B N 0.5977(9) 0.4030(7) 0.8075(4) 0.100 Uiso 0.4 1 d D U P O 2
N2B N 0.5352(10) 0.7326(8) 0.6667(4) 0.100 Uiso 0.4 1 d D U P O 2
C148 C 0.6288(11) 0.4624(9) 0.7872(6) 0.100 Uiso 0.4 1 d D U P O 2
C149 C 0.6348(10) 0.5233(8) 0.7732(6) 0.100 Uiso 0.4 1 d D U P O 2
H14O H 0.674(4) 0.522(4) 0.7442(18) 0.100 Uiso 0.4 1 d D U P P 2
H14P H 0.685(4) 0.574(2) 0.797(2) 0.100 Uiso 0.4 1 d D U P Q 2
C150 C 0.5562(11) 0.5397(9) 0.7607(7) 0.100 Uiso 0.4 1 d D U P O 2
H15C H 0.497(3) 0.509(3) 0.774(3) 0.100 Uiso 0.4 1 d D U P R 2
H15D H 0.536(5) 0.514(3) 0.7246(11) 0.100 Uiso 0.4 1 d D U P S 2
C151 C 0.5746(10) 0.6239(8) 0.7624(5) 0.100 Uiso 0.4 1 d D U P O 2
H15E H 0.578(6) 0.652(3) 0.7971(9) 0.100 Uiso 0.4 1 d D U P T 2
H15F H 0.642(2) 0.645(3) 0.754(3) 0.100 Uiso 0.4 1 d D U P U 2
C152 C 0.5309(12) 0.6638(10) 0.7366(6) 0.100 Uiso 0.4 1 d D U P O 2
H15G H 0.4599(19) 0.630(4) 0.733(3) 0.100 Uiso 0.4 1 d D U P V 2
H15H H 0.540(6) 0.713(3) 0.7646(12) 0.100 Uiso 0.4 1 d D U P W 2
C153 C 0.5401(14) 0.7060(11) 0.7036(6) 0.100 Uiso 0.4 1 d D U P O 2
N1C N 0.5516(12) 0.3971(10) 0.7744(7) 0.100 Uiso 0.3 1 d D U P X 3
N2C N 0.5250(11) 0.7882(9) 0.7171(6) 0.100 Uiso 0.3 1 d D U P X 3
C154 C 0.5994(14) 0.4767(10) 0.7858(7) 0.100 Uiso 0.3 1 d D U P X 3
C155 C 0.5992(15) 0.4986(10) 0.7456(6) 0.100 Uiso 0.3 1 d D U P X 3
H15I H 0.538(4) 0.459(3) 0.726(2) 0.100 Uiso 0.3 1 d D U P Y 3
H15J H 0.652(4) 0.496(4) 0.727(2) 0.100 Uiso 0.3 1 d D U P Z 3
C156 C 0.6029(15) 0.5810(10) 0.7610(6) 0.100 Uiso 0.3 1 d D U P X 3
H15K H 0.670(3) 0.620(3) 0.773(2) 0.100 Uiso 0.3 1 d D U P A 3
H15L H 0.568(5) 0.587(4) 0.7896(16) 0.100 Uiso 0.3 1 d D U P B 3
C157 C 0.5649(16) 0.6061(10) 0.7236(6) 0.100 Uiso 0.3 1 d D U P X 3
H15M H 0.605(5) 0.608(4) 0.6969(17) 0.100 Uiso 0.3 1 d D U P C 3
H15N H 0.499(3) 0.566(2) 0.713(3) 0.100 Uiso 0.3 1 d D U P D 3
C158 C 0.5578(14) 0.6860(10) 0.7361(9) 0.100 Uiso 0.3 1 d D U P X 3
H15O H 0.621(4) 0.726(3) 0.755(4) 0.100 Uiso 0.3 1 d D U P E 3
H15P H 0.566(8) 0.695(5) 0.7018(17) 0.100 Uiso 0.3 1 d D U P F 3
C159 C 0.5070(13) 0.7304(10) 0.7421(7) 0.100 Uiso 0.3 1 d D U P X 3
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -5 0.1087
-5 3 0 0.1228
5 -3 0 0.1228
0 1 0 0.0352
0 -1 0 0.0706
5 -1 -4 0.1173
-5 1 4 0.1158
1 -1 1 0.1458
-1 1 -1 0.1432
0 -1 -5 0.1080
-5 1 -1 0.1128
0 -5 2 0.0814
0 5 -2 0.0430
5 0 2 0.1013
0 0 1 0.0838
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
O18 S5 C60 103.99(13) . . ?
O19 S5 O18 109.99(14) . . ?
O19 S5 O20 119.44(15) . . ?
O19 S5 C60 108.56(13) . . ?
O20 S5 O18 104.43(12) . . ?
O20 S5 C60 109.32(15) . . ?
O26 S7 C85 105.25(14) . . ?
O27 S7 O26 109.35(14) . . ?
O27 S7 C85 108.87(16) . . ?
O28 S7 O26 104.03(14) . . ?
O28 S7 O27 119.58(18) . . ?
O28 S7 C85 108.79(16) . . ?
O38 S10 C134 103.47(12) . . ?
O39 S10 O38 104.43(11) . . ?
O39 S10 O40 118.86(14) . . ?
O39 S10 C134 109.69(14) . . ?
O40 S10 O38 110.17(12) . . ?
O40 S10 C134 109.09(13) . . ?
C8A O1 C7 134.6(5) . . ?
C8 O1 C7 113.7(3) . . ?
C4 O5 C17 116.70(19) . . ?
C32 O9 C33A 121.9(6) . . ?
C32 O9 C33B 114.8(6) . . ?
C29 O13 C42B 120.7(4) . . ?
C42A O13 C29 112.2(5) . . ?
C57 O17 C58 118.0(2) . . ?
C59 O18 S5 116.99(17) . . ?
C54 O21 C67 118.1(2) . . ?
C82 O25 C83 116.81(19) . . ?
C84 O26 S7 117.50(18) . . ?
C79 O29 C92 117.9(2) . . ?
C114 O33 C115 117.0(2) . . ?
C111 O37 C132 116.93(19) . . ?
C133 O38 S10 117.21(15) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C2 C1 C112 110.08(19) . . ?
C112 C1 H1A 109.6 . . ?
C112 C1 H1B 109.6 . . ?
C3 C2 C1 120.2(2) . . ?
C7 C2 C1 121.8(2) . . ?
C7 C2 C3 117.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
O5 C4 C3 122.7(2) . . ?
O5 C4 C5 116.4(2) . . ?
C3 C4 C5 120.9(2) . . ?
C4 C5 C26 121.0(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C26 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
O1 C7 C2 118.1(2) . . ?
O1 C7 C6 120.6(2) . . ?
C2 C7 C6 121.2(2) . . ?
O5 C17 H17A 110.5 . . ?
O5 C17 H17B 110.5 . . ?
O5 C17 H17C 110.0 . . ?
O5 C17 H17D 110.0 . . ?
O5 C17 C18A 106.2(9) . . ?
O5 C17 C18B 108.5(11) . . ?
H17A C17 H17B 108.7 . . ?
H17C C17 H17D 108.4 . . ?
C18A C17 H17A 110.5 . . ?
C18A C17 H17B 110.5 . . ?
C18B C17 H17C 110.0 . . ?
C18B C17 H17D 110.0 . . ?
C5 C26 H26A 109.1 . . ?
C5 C26 H26B 109.1 . . ?
C5 C26 C27 112.6(2) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 C32 117.8(2) . . ?
C32 C27 C26 120.2(3) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
O13 C29 C28 121.0(3) . . ?
C30 C29 O13 118.0(2) . . ?
C30 C29 C28 120.9(3) . . ?
C29 C30 C31 118.5(2) . . ?
C29 C30 C51 121.5(3) . . ?
C31 C30 C51 119.9(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
O9 C32 C27 115.3(2) . . ?
O9 C32 C31 123.7(2) . . ?
C31 C32 C27 121.0(3) . . ?
C30 C51 H51A 109.6 . . ?
C30 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C30 110.3(2) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 C57 118.6(2) . . ?
C57 C52 C51 121.2(3) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.1(3) . . ?
C54 C53 H53 119.5 . . ?
O21 C54 C53 123.6(2) . . ?
O21 C54 C55 116.1(2) . . ?
C53 C54 C55 120.2(3) . . ?
C54 C55 C76 120.6(2) . . ?
C56 C55 C54 118.7(2) . . ?
C56 C55 C76 120.6(2) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(2) . . ?
C57 C56 H56 119.5 . . ?
O17 C57 C52 116.0(2) . . ?
O17 C57 C56 123.6(2) . . ?
C56 C57 C52 120.4(3) . . ?
O17 C58 H58A 110.1 . . ?
O17 C58 H58B 110.1 . . ?
O17 C58 C59 107.8(2) . . ?
H58A C58 H58B 108.5 . . ?
C59 C58 H58A 110.1 . . ?
C59 C58 H58B 110.1 . . ?
O18 C59 C58 108.3(2) . . ?
O18 C59 H59A 110.0 . . ?
O18 C59 H59B 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C61 C60 S5 119.3(2) . . ?
C61 C60 C66 120.9(3) . . ?
C66 C60 S5 119.6(3) . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.2(3) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(3) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C64 120.9(4) . . ?
C62 C63 C65 117.2(3) . . ?
C65 C63 C64 121.9(4) . . ?
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 H65 119.1 . . ?
C66 C65 C63 121.8(3) . . ?
C66 C65 H65 119.1 . . ?
C60 C66 C65 119.1(3) . . ?
C60 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
O21 C67 H67A 109.8 . . ?
O21 C67 H67B 109.8 . . ?
O21 C67 C68 109.3(3) . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
C67 C68 H68C 107.0 . . ?
C67 C68 H68D 107.0 . . ?
H68A C68 H68B 108.3 . . ?
H68C C68 H68D 106.8 . . ?
O22A C68 C67 108.7(3) . . ?
O22A C68 H68A 109.9 . . ?
O22A C68 H68B 109.9 . . ?
O22B C68 C67 121.1(7) . . ?
O22B C68 H68C 107.0 . . ?
O22B C68 H68D 107.0 . . ?
C55 C76 H76A 109.4 . . ?
C55 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 C55 111.2(2) . . ?
C77 C76 H76A 109.4 . . ?
C77 C76 H76B 109.4 . . ?
C78 C77 C76 120.5(2) . . ?
C78 C77 C82 118.6(2) . . ?
C82 C77 C76 120.9(2) . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.7(2) . . ?
C79 C78 H78 119.7 . . ?
O29 C79 C78 124.1(2) . . ?
O29 C79 C80 115.1(2) . . ?
C78 C79 C80 120.8(2) . . ?
C79 C80 C108 120.7(2) . . ?
C81 C80 C79 118.1(2) . . ?
C81 C80 C108 121.3(2) . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.2(2) . . ?
C82 C81 H81 119.4 . . ?
O25 C82 C77 115.7(2) . . ?
O25 C82 C81 123.6(2) . . ?
C81 C82 C77 120.6(2) . . ?
O25 C83 H83A 110.1 . . ?
O25 C83 H83B 110.1 . . ?
O25 C83 C84 108.0(2) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
O26 C84 C83 107.8(2) . . ?
O26 C84 H84A 110.1 . . ?
O26 C84 H84B 110.1 . . ?
C83 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.5 . . ?
C86 C85 S7 119.6(2) . . ?
C91 C85 S7 120.7(3) . . ?
C91 C85 C86 119.7(3) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 C85 119.3(3) . . ?
C87 C86 H86 120.3 . . ?
C86 C87 H87 118.9 . . ?
C86 C87 C88 122.1(3) . . ?
C88 C87 H87 118.9 . . ?
C87 C88 C89 120.7(4) . . ?
C90 C88 C87 117.4(3) . . ?
C90 C88 C89 121.9(3) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90 119.1 . . ?
C91 C90 C88 121.9(3) . . ?
C91 C90 H90 119.1 . . ?
C85 C91 H91 120.2 . . ?
C90 C91 C85 119.5(3) . . ?
C90 C91 H91 120.2 . . ?
O29 C92 H92A 110.3 . . ?
O29 C92 H92B 110.3 . . ?
O29 C92 C93 107.0(2) . . ?
H92A C92 H92B 108.6 . . ?
C93 C92 H92A 110.3 . . ?
C93 C92 H92B 110.3 . . ?
C92 C93 H93C 109.9 . . ?
C92 C93 H93D 109.9 . . ?
C92 C93 H93A 110.3 . . ?
C92 C93 H93B 110.3 . . ?
C92 C93 O30B 109.0(7) . . ?
H93C C93 H93D 108.3 . . ?
H93A C93 H93B 108.6 . . ?
O30A C93 C92 107.0(5) . . ?
O30A C93 H93A 110.3 . . ?
O30A C93 H93B 110.3 . . ?
O30B C93 H93C 109.9 . . ?
O30B C93 H93D 109.9 . . ?
C80 C108 H10A 109.1 . . ?
C80 C108 H10B 109.1 . . ?
H10A C108 H10B 107.8 . . ?
C109 C108 C80 112.7(2) . . ?
C109 C108 H10A 109.1 . . ?
C109 C108 H10B 109.1 . . ?
C110 C109 C108 120.8(2) . . ?
C114 C109 C108 121.3(2) . . ?
C114 C109 C110 118.0(2) . . ?
C109 C110 H110 119.5 . . ?
C111 C110 C109 121.1(2) . . ?
C111 C110 H110 119.5 . . ?
O37 C111 C110 123.6(2) . . ?
O37 C111 C112 115.9(2) . . ?
C110 C111 C112 120.6(2) . . ?
C111 C112 C1 121.7(2) . . ?
C111 C112 C113 118.4(2) . . ?
C113 C112 C1 119.8(2) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 C112 120.6(2) . . ?
C114 C113 H113 119.7 . . ?
O33 C114 C109 115.6(2) . . ?
O33 C114 C113 123.1(2) . . ?
C113 C114 C109 121.3(2) . . ?
O33 C115 H11A 109.6 . . ?
O33 C115 H11B 109.6 . . ?
O33 C115 H11C 111.1 . . ?
O33 C115 H11D 111.1 . . ?
O33 C115 C116 110.4(3) . . ?
O33 C115 C124 103.2(4) . . ?
H11A C115 H11B 108.1 . . ?
H11C C115 H11D 109.1 . . ?
C116 C115 H11A 109.6 . . ?
C116 C115 H11B 109.6 . . ?
C124 C115 H11C 111.1 . . ?
C124 C115 H11D 111.1 . . ?
O37 C132 H13A 110.1 . . ?
O37 C132 H13B 110.1 . . ?
O37 C132 C133 108.2(2) . . ?
H13A C132 H13B 108.4 . . ?
C133 C132 H13A 110.1 . . ?
C133 C132 H13B 110.1 . . ?
O38 C133 C132 106.30(19) . . ?
O38 C133 H13C 110.5 . . ?
O38 C133 H13D 110.5 . . ?
C132 C133 H13C 110.5 . . ?
C132 C133 H13D 110.5 . . ?
H13C C133 H13D 108.7 . . ?
C135 C134 S10 117.6(2) . . ?
C141 C134 S10 121.5(2) . . ?
C141 C134 C135 120.8(3) . . ?
C134 C135 H135 120.6 . . ?
C136 C135 C134 118.8(3) . . ?
C136 C135 H135 120.6 . . ?
C135 C136 H136 119.3 . . ?
C135 C136 C137 121.3(3) . . ?
C137 C136 H136 119.3 . . ?
C136 C137 C139 121.2(4) . . ?
C136 C137 C140 118.8(3) . . ?
C140 C137 C139 120.0(4) . . ?
C137 C139 H13E 109.5 . . ?
C137 C139 H13F 109.5 . . ?
C137 C139 H13G 109.5 . . ?
H13E C139 H13F 109.5 . . ?
H13E C139 H13G 109.5 . . ?
H13F C139 H13G 109.5 . . ?
C137 C140 H140 119.5 . . ?
C141 C140 C137 121.0(3) . . ?
C141 C140 H140 119.5 . . ?
C134 C141 H141 120.4 . . ?
C140 C141 C134 119.2(3) . . ?
C140 C141 H141 120.4 . . ?
O2A S1A C10A 106.0(5) . . ?
O3A S1A O2A 100.4(7) . . ?
O3A S1A O4A 119.0(7) . . ?
O3A S1A C10A 113.6(5) . . ?
O4A S1A O2A 107.4(7) . . ?
O4A S1A C10A 109.1(6) . . ?
O6A S2A C19A 104.7(6) . . ?
O7A S2A O6A 110.4(8) . . ?
O7A S2A C19A 108.6(5) . . ?
O8A S2A O6A 102.8(7) . . ?
O8A S2A O7A 119.9(6) . . ?
O8A S2A C19A 109.3(5) . . ?
O10A S3A C35A 104.5(5) . . ?
O11A S3A O10A 105.3(5) . . ?
O11A S3A O12A 119.5(5) . . ?
O11A S3A C35A 108.0(5) . . ?
O12A S3A O10A 108.9(4) . . ?
O12A S3A C35A 109.6(5) . . ?
O14A S4A C44A 104.3(3) . . ?
O15A S4A O14A 109.7(4) . . ?
O15A S4A O16A 120.3(4) . . ?
O15A S4A C44A 107.5(4) . . ?
O16A S4A O14A 103.5(4) . . ?
O16A S4A C44A 110.4(3) . . ?
O22A S6A O23A 108.7(7) . . ?
O22A S6A O24A 118.0(3) . . ?
O22A S6A C69A 108.4(5) . . ?
O23A S6A C69A 103.2(7) . . ?
O24A S6A O23A 99.2(8) . . ?
O24A S6A C69A 117.4(5) . . ?
O30A S8A C94 102.0(6) . . ?
O31A S8A O30A 105.1(6) . . ?
O31A S8A O32A 119.9(6) . . ?
O31A S8A C94 109.9(4) . . ?
O32A S8A O30A 110.1(6) . . ?
O32A S8A C94 108.3(4) . . ?
O34A S9A C117 103.1(4) . . ?
O35A S9A O34A 107.5(3) . . ?
O35A S9A C117 109.1(3) . . ?
O36A S9A O34A 106.1(4) . . ?
O36A S9A O35A 119.7(5) . . ?
O36A S9A C117 110.1(5) . . ?
C9A O2A S1A 104.5(9) . . ?
C18A O6A S2A 118.7(11) . . ?
C34A O10A S3A 121.8(5) . . ?
C43A O14A S4A 117.6(6) . . ?
S6A O22A C68 122.8(3) . . ?
C93 O30A S8A 114.7(8) . . ?
C116 O34A S9A 118.1(3) . . ?
O1 C8A H8AA 108.0 . . ?
O1 C8A H8AB 108.0 . . ?
O1 C8A C9A 117.4(10) . . ?
H8AA C8A H8AB 107.2 . . ?
C9A C8A H8AA 108.0 . . ?
C9A C8A H8AB 108.0 . . ?
O2A C9A H9AA 107.4 . . ?
O2A C9A H9AB 107.4 . . ?
C8A C9A O2A 119.7(9) . . ?
C8A C9A H9AA 107.4 . . ?
C8A C9A H9AB 107.4 . . ?
H9AA C9A H9AB 106.9 . . ?
C11A C10A S1A 121.6(4) . . ?
C11A C10A C16A 120.0 . . ?
C16A C10A S1A 118.3(3) . . ?
C10A C11A H11E 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11E 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C15A 120.0 . . ?
C12A C13A C14A 121.5(7) . . ?
C15A C13A C14A 118.5(7) . . ?
C13A C15A H15A 120.0 . . ?
C16A C15A C13A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C10A C16A H16A 120.0 . . ?
C15A C16A C10A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C17 C18A H18A 109.8 . . ?
C17 C18A H18B 109.8 . . ?
O6A C18A C17 109.6(11) . . ?
O6A C18A H18A 109.8 . . ?
O6A C18A H18B 109.8 . . ?
H18A C18A H18B 108.2 . . ?
C20A C19A S2A 121.3(7) . . ?
C20A C19A C25A 120.6(8) . . ?
C25A C19A S2A 118.0(7) . . ?
C19A C20A H20A 119.7 . . ?
C19A C20A C21A 120.6(9) . . ?
C21A C20A H20A 119.7 . . ?
C20A C21A H21A 119.5 . . ?
C20A C21A C22A 121.1(10) . . ?
C22A C21A H21A 119.5 . . ?
C21A C22A C23A 122.0(11) . . ?
C24A C22A C21A 117.4(9) . . ?
C24A C22A C23A 120.6(10) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 120.1 . . ?
C25A C24A C22A 119.9(9) . . ?
C25A C24A H24A 120.1 . . ?
C19A C25A H25A 119.8 . . ?
C24A C25A C19A 120.4(9) . . ?
C24A C25A H25A 119.8 . . ?
O9 C33A H33A 109.5 . . ?
O9 C33A H33B 109.5 . . ?
H33A C33A H33B 108.1 . . ?
C34A C33A O9 110.6(11) . . ?
C34A C33A H33A 109.5 . . ?
C34A C33A H33B 109.5 . . ?
O10A C34A H34A 109.7 . . ?
O10A C34A H34B 109.7 . . ?
C33A C34A O10A 109.6(11) . . ?
C33A C34A H34A 109.7 . . ?
C33A C34A H34B 109.7 . . ?
H34A C34A H34B 108.2 . . ?
C36A C35A S3A 118.9(5) . . ?
C36A C35A C41A 120.0 . . ?
C41A C35A S3A 120.8(5) . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C39A 122.5(7) . . ?
C40A C38A C37A 120.0 . . ?
C40A C38A C39A 117.4(7) . . ?
C38A C40A H40A 120.0 . . ?
C38A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C35A C41A H41A 120.0 . . ?
C40A C41A C35A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O13 C42A H42A 109.6 . . ?
O13 C42A H42B 109.6 . . ?
O13 C42A C43A 110.4(10) . . ?
H42A C42A H42B 108.1 . . ?
C43A C42A H42A 109.6 . . ?
C43A C42A H42B 109.6 . . ?
O14A C43A C42A 121.7(11) . . ?
O14A C43A H43A 106.9 . . ?
O14A C43A H43B 106.9 . . ?
C42A C43A H43A 106.9 . . ?
C42A C43A H43B 106.9 . . ?
H43A C43A H43B 106.7 . . ?
C45A C44A S4A 118.8(4) . . ?
C45A C44A C50A 120.0 . . ?
C50A C44A S4A 121.2(4) . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48A 117.8(10) . . ?
C49A C47A C46A 120.0 . . ?
C49A C47A C48A 121.9(10) . . ?
C47A C49A H49A 120.0 . . ?
C47A C49A C50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C44A C50A H50A 120.0 . . ?
C49A C50A C44A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C70A C69A S6A 122.9(7) . . ?
C70A C69A C75A 120.0 . . ?
C75A C69A S6A 117.0(7) . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A C74A 120.0 . . ?
C73A C72A C71A 127.1(13) . . ?
C73A C72A C74A 112.7(13) . . ?
C72A C74A H74A 120.0 . . ?
C75A C74A C72A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C69A C75A H75A 120.0 . . ?
C74A C75A C69A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C95 C94 S8A 119.5(3) . . ?
C95 C94 C100 120.0 . . ?
C100 C94 S8A 120.2(3) . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 C99 120.0 . . ?
C96 C97 C98 120.5(4) . . ?
C99 C97 C98 119.5(4) . . ?
C97 C99 H99 120.0 . . ?
C100 C99 C97 120.0 . . ?
C100 C99 H99 120.0 . . ?
C94 C100 H100 120.0 . . ?
C99 C100 C94 120.0 . . ?
C99 C100 H100 120.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C115 C116 O34A 105.0(3) . . ?
C115 C116 H11F 110.7 . . ?
C115 C116 H11G 110.7 . . ?
O34A C116 H11F 110.7 . . ?
O34A C116 H11G 110.7 . . ?
H11F C116 H11G 108.8 . . ?
C123 C117 S9A 121.5(3) . . ?
C123 C117 C118 120.0 . . ?
C118 C117 S9A 118.3(3) . . ?
C117 C123 H123 120.0 . . ?
C117 C123 C122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C120 C122 C123 120.0 . . ?
C120 C122 H122 120.0 . . ?
C122 C120 C119 120.0 . . ?
C122 C120 C121 119.4(6) . . ?
C119 C120 C121 120.5(5) . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12B C121 H12C 109.5 . . ?
H12B C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
O2 S1B C10B 104.5(4) . . ?
O3B S1B O2 105.2(7) . . ?
O3B S1B O4B 122.2(7) . . ?
O3B S1B C10B 106.2(7) . . ?
O4B S1B O2 110.9(5) . . ?
O4B S1B C10B 106.5(4) . . ?
O6B S2B C19B 104.3(6) . . ?
O7B S2B O6B 109.2(7) . . ?
O7B S2B C19B 108.8(4) . . ?
O8B S2B O6B 105.7(6) . . ?
O8B S2B O7B 119.1(5) . . ?
O8B S2B C19B 108.8(5) . . ?
O10B S3B C35B 104.2(5) . . ?
O11B S3B O10B 107.7(4) . . ?
O11B S3B C35B 108.7(5) . . ?
O12B S3B O10B 101.9(5) . . ?
O12B S3B O11B 123.2(5) . . ?
O12B S3B C35B 109.4(5) . . ?
O14B S4B C44B 104.1(3) . . ?
O15B S4B O14B 104.3(3) . . ?
O15B S4B O16B 117.2(5) . . ?
O15B S4B C44B 110.1(3) . . ?
O16B S4B O14B 109.8(4) . . ?
O16B S4B C44B 110.4(4) . . ?
O22B S6B O23B 106.4(10) . . ?
O22B S6B C69B 106.8(5) . . ?
O23B S6B C69B 107.3(7) . . ?
O24B S6B O22B 75.7(7) . . ?
O24B S6B O23B 141.8(8) . . ?
O24B S6B C69B 108.4(2) . . ?
O30B S8B C101 104.2(11) . . ?
O31B S8B O30B 103.5(10) . . ?
O31B S8B C101 112.2(8) . . ?
O32B S8B O30B 107.5(11) . . ?
O32B S8B O31B 117.7(10) . . ?
O32B S8B C101 110.5(8) . . ?
O34B S9B C125 107.5(6) . . ?
O35B S9B O34B 98.6(5) . . ?
O35B S9B O36B 120.2(7) . . ?
O35B S9B C125 108.5(5) . . ?
O36B S9B O34B 113.6(5) . . ?
O36B S9B C125 107.7(6) . . ?
C44 O2 S1B 120.8(8) . . ?
C18B O6B S2B 116.3(10) . . ?
C34B O10B S3B 114.5(7) . . ?
C43B O14B S4B 117.3(8) . . ?
C68 O22B S6B 132.3(9) . . ?
C93 O30B S8B 121.5(13) . . ?
C124 O34B S9B 118.9(7) . . ?
O1 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
O1 C8 C44 107.8(6) . . ?
H8A C8 H8B 108.5 . . ?
C44 C8 H8A 110.1 . . ?
C44 C8 H8B 110.1 . . ?
C11B C10B S1B 120.1(5) . . ?
C11B C10B C16B 120.0 . . ?
C16B C10B S1B 119.9(5) . . ?
C10B C11B H11H 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11H 120.0 . . ?
C11B C12B H12E 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12E 120.0 . . ?
C12B C13B C15B 120.0 . . ?
C12B C13B C14B 115.3(8) . . ?
C15B C13B C14B 124.7(8) . . ?
C13B C15B H15B 120.0 . . ?
C16B C15B C13B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C10B C16B H16B 120.0 . . ?
C15B C16B C10B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C17 C18B H18C 110.7 . . ?
C17 C18B H18D 110.7 . . ?
O6B C18B C17 105.2(12) . . ?
O6B C18B H18C 110.7 . . ?
O6B C18B H18D 110.7 . . ?
H18C C18B H18D 108.8 . . ?
C20B C19B S2B 118.9(8) . . ?
C25B C19B S2B 120.7(6) . . ?
C25B C19B C20B 120.2(9) . . ?
C19B C20B H20B 122.0 . . ?
C21B C20B C19B 116.0(9) . . ?
C21B C20B H20B 122.0 . . ?
C20B C21B H21B 117.3 . . ?
C22B C21B C20B 125.4(8) . . ?
C22B C21B H21B 117.3 . . ?
C21B C22B C23B 123.5(9) . . ?
C21B C22B C24B 116.8(9) . . ?
C24B C22B C23B 119.6(9) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24B 119.1 . . ?
C22B C24B C25B 121.9(9) . . ?
C25B C24B H24B 119.1 . . ?
C19B C25B H25B 120.2 . . ?
C24B C25B C19B 119.6(8) . . ?
C24B C25B H25B 120.2 . . ?
O9 C33B H33C 110.6 . . ?
O9 C33B H33D 110.6 . . ?
O9 C33B C34B 105.6(11) . . ?
H33C C33B H33D 108.7 . . ?
C34B C33B H33C 110.6 . . ?
C34B C33B H33D 110.6 . . ?
O10B C34B C33B 114.1(10) . . ?
O10B C34B H34C 108.7 . . ?
O10B C34B H34D 108.7 . . ?
C33B C34B H34C 108.7 . . ?
C33B C34B H34D 108.7 . . ?
H34C C34B H34D 107.6 . . ?
C36B C35B S3B 119.8(5) . . ?
C36B C35B C41B 120.0 . . ?
C41B C35B S3B 120.2(5) . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C40B 120.0 . . ?
C37B C38B C39B 119.2(7) . . ?
C40B C38B C39B 120.7(7) . . ?
C38B C40B H40B 120.0 . . ?
C38B C40B C41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C35B C41B H41B 120.0 . . ?
C40B C41B C35B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
O13 C42B H42C 109.2 . . ?
O13 C42B H42D 109.2 . . ?
H42C C42B H42D 107.9 . . ?
C43B C42B O13 112.1(10) . . ?
C43B C42B H42C 109.2 . . ?
C43B C42B H42D 109.2 . . ?
O14B C43B H43C 106.3 . . ?
O14B C43B H43D 106.3 . . ?
C42B C43B O14B 124.3(12) . . ?
C42B C43B H43C 106.3 . . ?
C42B C43B H43D 106.3 . . ?
H43C C43B H43D 106.4 . . ?
O2 C44 C8 108.3(8) . . ?
O2 C44 H44A 110.0 . . ?
O2 C44 H44B 110.0 . . ?
C8 C44 H44A 110.0 . . ?
C8 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C45B C44B S4B 118.3(3) . . ?
C45B C44B C50B 120.0 . . ?
C50B C44B S4B 121.7(3) . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B C48B 121.8(10) . . ?
C49B C47B C46B 120.0 . . ?
C49B C47B C48B 118.1(10) . . ?
C47B C49B H49B 120.0 . . ?
C47B C49B C50B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C44B C50B H50B 120.0 . . ?
C49B C50B C44B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C70B C69B S6B 121.04(17) . . ?
C70B C69B C75B 120.0 . . ?
C75B C69B S6B 118.92(17) . . ?
C69B C70B H70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C71B C72B C73B 120.8(3) . . ?
C74B C72B C71B 120.0 . . ?
C74B C72B C73B 119.2(3) . . ?
C72B C74B H74B 120.0 . . ?
C72B C74B C75B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C69B C75B H75B 120.0 . . ?
C74B C75B C69B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C106 C104 C103 120.0 . . ?
C106 C104 C105 118.2(11) . . ?
C103 C104 C105 121.8(11) . . ?
C104 C106 H106 120.0 . . ?
C104 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C101 120.0 . . ?
C101 C107 H107 120.0 . . ?
C107 C101 S8B 119.5(6) . . ?
C102 C101 S8B 120.5(6) . . ?
C102 C101 C107 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C105 H10C 109.5 . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C115 C124 H12F 109.6 . . ?
C115 C124 H12G 109.6 . . ?
O34B C124 C115 110.4(8) . . ?
O34B C124 H12F 109.6 . . ?
O34B C124 H12G 109.6 . . ?
H12F C124 H12G 108.1 . . ?
C131 C125 S9B 118.0(5) . . ?
C131 C125 C126 120.0 . . ?
C126 C125 S9B 120.9(5) . . ?
C125 C131 H131 120.0 . . ?
C130 C131 C125 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C131 C130 C128 120.0 . . ?
C128 C130 H130 120.0 . . ?
C130 C128 C129 123.2(6) . . ?
C127 C128 C130 120.0 . . ?
C127 C128 C129 116.8(6) . . ?
C128 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
C128 C129 H12J 109.5 . . ?
H12H C129 H12I 109.5 . . ?
H12H C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
N1 C142 C143 156(2) . . ?
C142 C143 H14G 105.8 . . ?
C142 C143 H14H 105.8 . . ?
C142 C143 C144 126.0(15) . . ?
H14G C143 H14H 106.2 . . ?
C144 C143 H14G 105.8 . . ?
C144 C143 H14H 105.8 . . ?
C143 C144 H14I 107.3 . . ?
C143 C144 H14J 107.3 . . ?
C143 C144 C145 120.1(13) . . ?
H14I C144 H14J 106.9 . . ?
C145 C144 H14I 107.3 . . ?
C145 C144 H14J 107.3 . . ?
C144 C145 H14K 108.3 . . ?
C144 C145 H14L 108.3 . . ?
H14K C145 H14L 107.4 . . ?
C146 C145 C144 116.1(13) . . ?
C146 C145 H14K 108.3 . . ?
C146 C145 H14L 108.3 . . ?
C145 C146 H14M 110.3 . . ?
C145 C146 H14N 110.3 . . ?
H14M C146 H14N 108.6 . . ?
C147 C146 C145 107.1(13) . . ?
C147 C146 H14M 110.3 . . ?
C147 C146 H14N 110.3 . . ?
N2 C147 C146 162(2) . . ?
C149 C148 N1B 160.5(16) . . ?
C148 C149 H14O 104(3) . . ?
C148 C149 H14P 108(3) . . ?
C148 C149 C150 125.7(14) . . ?
H14O C149 H14P 98(3) . . ?
C150 C149 H14O 108(3) . . ?
C150 C149 H14P 110(3) . . ?
C149 C150 H15C 113(3) . . ?
C149 C150 H15D 108(3) . . ?
C149 C150 C151 117.9(13) . . ?
H15C C150 H15D 100(4) . . ?
C151 C150 H15C 116(3) . . ?
C151 C150 H15D 99(3) . . ?
C150 C151 H15E 107(3) . . ?
C150 C151 H15F 101(3) . . ?
C150 C151 C152 135.1(14) . . ?
H15E C151 H15F 106(4) . . ?
C152 C151 H15E 103(3) . . ?
C152 C151 H15F 102(3) . . ?
C151 C152 H15G 106(3) . . ?
C151 C152 H15H 99(3) . . ?
H15G C152 H15H 103(4) . . ?
C153 C152 C151 146.6(15) . . ?
C153 C152 H15G 102(3) . . ?
C153 C152 H15H 92(3) . . ?
N2B C153 C152 168.1(18) . . ?
C155 C154 N1C 106.1(16) . . ?
C154 C155 H15I 105(3) . . ?
C154 C155 H15J 113(4) . . ?
C154 C155 C156 104.4(14) . . ?
H15I C155 H15J 108(4) . . ?
C156 C155 H15I 113(3) . . ?
C156 C155 H15J 113(3) . . ?
C155 C156 H15K 108(3) . . ?
C155 C156 H15L 111(3) . . ?
H15K C156 H15L 104(4) . . ?
C157 C156 C155 114.4(13) . . ?
C157 C156 H15K 110(3) . . ?
C157 C156 H15L 108(3) . . ?
C156 C157 H15M 109(3) . . ?
C156 C157 H15N 107(3) . . ?
C156 C157 C158 119.3(15) . . ?
H15M C157 H15N 111(4) . . ?
C158 C157 H15M 105(3) . . ?
C158 C157 H15N 105(3) . . ?
C157 C158 H15O 105(3) . . ?
C157 C158 H15P 95(3) . . ?
H15O C158 H15P 103(4) . . ?
C159 C158 C157 151.6(18) . . ?
C159 C158 H15O 102(3) . . ?
C159 C158 H15P 87(3) . . ?
C158 C159 N2C 119.4(16) . . ?
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
S5 O18 1.576(2) . ?
S5 O19 1.420(2) . ?
S5 O20 1.421(2) . ?
S5 C60 1.758(3) . ?
S7 O26 1.569(2) . ?
S7 O27 1.426(3) . ?
S7 O28 1.421(3) . ?
S7 C85 1.747(4) . ?
S10 O38 1.5721(17) . ?
S10 O39 1.427(2) . ?
S10 O40 1.428(2) . ?
S10 C134 1.749(3) . ?
O1 C7 1.384(3) . ?
O1 C8A 1.262(9) . ?
O1 C8 1.362(7) . ?
O5 C4 1.374(3) . ?
O5 C17 1.433(3) . ?
O9 C32 1.365(4) . ?
O9 C33A 1.473(15) . ?
O9 C33B 1.387(16) . ?
O13 C29 1.394(4) . ?
O13 C42A 1.376(10) . ?
O13 C42B 1.438(9) . ?
O17 C57 1.380(3) . ?
O17 C58 1.427(3) . ?
O18 C59 1.453(4) . ?
O21 C54 1.381(4) . ?
O21 C67 1.406(4) . ?
O25 C82 1.379(3) . ?
O25 C83 1.423(3) . ?
O26 C84 1.462(4) . ?
O29 C79 1.379(3) . ?
O29 C92 1.420(3) . ?
O33 C114 1.387(3) . ?
O33 C115 1.428(4) . ?
O37 C111 1.382(3) . ?
O37 C132 1.423(3) . ?
O38 C133 1.468(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.513(3) . ?
C1 C112 1.514(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.385(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C4 C5 1.403(4) . ?
C5 C6 1.389(4) . ?
C5 C26 1.511(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C18A 1.458(16) . ?
C17 C18B 1.546(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.518(4) . ?
C27 C28 1.386(4) . ?
C27 C32 1.408(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.394(4) . ?
C30 C51 1.517(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.517(3) . ?
C52 C53 1.388(4) . ?
C52 C57 1.398(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(4) . ?
C54 C55 1.398(4) . ?
C55 C56 1.388(4) . ?
C55 C76 1.518(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.396(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.495(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.369(4) . ?
C60 C66 1.372(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.385(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(5) . ?
C63 C64 1.504(5) . ?
C63 C65 1.395(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65 0.9300 . ?
C65 C66 1.377(6) . ?
C66 H66 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.484(5) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C68 H68D 0.9700 . ?
C68 O22A 1.474(5) . ?
C68 O22B 1.331(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.509(3) . ?
C77 C78 1.388(4) . ?
C77 C82 1.392(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.395(4) . ?
C79 C80 1.399(4) . ?
C80 C81 1.388(4) . ?
C80 C108 1.513(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.390(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.490(4) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.390(5) . ?
C85 C91 1.385(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.369(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.387(5) . ?
C88 C89 1.502(5) . ?
C88 C90 1.382(5) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90 0.9300 . ?
C90 C91 1.376(5) . ?
C91 H91 0.9300 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.491(4) . ?
C93 H93C 0.9700 . ?
C93 H93D 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 O30A 1.404(10) . ?
C93 O30B 1.581(18) . ?
C108 H10A 0.9700 . ?
C108 H10B 0.9700 . ?
C108 C109 1.511(3) . ?
C109 C110 1.399(3) . ?
C109 C114 1.389(4) . ?
C110 H110 0.9300 . ?
C110 C111 1.392(3) . ?
C111 C112 1.394(4) . ?
C112 C113 1.399(3) . ?
C113 H113 0.9300 . ?
C113 C114 1.389(4) . ?
C115 H11A 0.9700 . ?
C115 H11B 0.9700 . ?
C115 H11C 0.9700 . ?
C115 H11D 0.9700 . ?
C115 C116 1.494(5) . ?
C115 C124 1.574(9) . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C132 C133 1.502(3) . ?
C133 H13C 0.9700 . ?
C133 H13D 0.9700 . ?
C134 C135 1.392(4) . ?
C134 C141 1.388(4) . ?
C135 H135 0.9300 . ?
C135 C136 1.378(5) . ?
C136 H136 0.9300 . ?
C136 C137 1.387(5) . ?
C137 C139 1.503(6) . ?
C137 C140 1.388(5) . ?
C139 H13E 0.9600 . ?
C139 H13F 0.9600 . ?
C139 H13G 0.9600 . ?
C140 H140 0.9300 . ?
C140 C141 1.378(5) . ?
C141 H141 0.9300 . ?
S1A O2A 1.604(12) . ?
S1A O3A 1.338(9) . ?
S1A O4A 1.473(12) . ?
S1A C10A 1.721(5) . ?
S2A O6A 1.537(13) . ?
S2A O7A 1.420(9) . ?
S2A O8A 1.409(10) . ?
S2A C19A 1.760(9) . ?
S3A O10A 1.509(6) . ?
S3A O11A 1.452(9) . ?
S3A O12A 1.468(7) . ?
S3A C35A 1.722(7) . ?
S4A O14A 1.592(6) . ?
S4A O15A 1.414(9) . ?
S4A O16A 1.417(7) . ?
S4A C44A 1.740(4) . ?
S6A O22A 1.227(5) . ?
S6A O23A 1.529(16) . ?
S6A O24A 1.515(6) . ?
S6A C69A 1.710(9) . ?
S8A O30A 1.559(11) . ?
S8A O31A 1.404(8) . ?
S8A O32A 1.440(8) . ?
S8A C94 1.759(6) . ?
S9A O34A 1.545(4) . ?
S9A O35A 1.448(6) . ?
S9A O36A 1.431(6) . ?
S9A C117 1.759(5) . ?
O2A C9A 1.572(15) . ?
O6A C18A 1.449(14) . ?
O10A C34A 1.489(10) . ?
O14A C43A 1.47(2) . ?
O34A C116 1.501(5) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.447(15) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.3900 . ?
C10A C16A 1.3900 . ?
C11A H11E 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A C15A 1.3900 . ?
C13A C14A 1.497(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.335(13) . ?
C19A C25A 1.369(11) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.353(14) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.398(15) . ?
C22A C23A 1.511(12) . ?
C22A C24A 1.395(14) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9300 . ?
C24A C25A 1.369(12) . ?
C25A H25A 0.9300 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.296(16) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C35A C36A 1.3900 . ?
C35A C41A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A C40A 1.3900 . ?
C38A C39A 1.476(14) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9300 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C42A C43A 1.575(17) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C44A C45A 1.3900 . ?
C44A C50A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C47A 1.3900 . ?
C47A C49A 1.3900 . ?
C47A C48A 1.475(17) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9300 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C69A C70A 1.3900 . ?
C69A C75A 1.3900 . ?
C70A H70A 0.9300 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A C74A 1.3900 . ?
C72A C73A 1.35(2) . ?
C74A H74A 0.9300 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9300 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C94 C95 1.3900 . ?
C94 C100 1.3900 . ?
C95 H95 0.9300 . ?
C95 C96 1.3900 . ?
C96 H96 0.9300 . ?
C96 C97 1.3900 . ?
C97 C99 1.3900 . ?
C97 C98 1.519(7) . ?
C99 H99 0.9300 . ?
C99 C100 1.3900 . ?
C100 H100 0.9300 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C116 H11F 0.9700 . ?
C116 H11G 0.9700 . ?
C117 C123 1.3900 . ?
C117 C118 1.3900 . ?
C123 H123 0.9300 . ?
C123 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C120 1.3900 . ?
C120 C119 1.3900 . ?
C120 C121 1.514(8) . ?
C119 H119 0.9300 . ?
C119 C118 1.3900 . ?
C118 H118 0.9300 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
S1B O2 1.566(8) . ?
S1B O3B 1.313(15) . ?
S1B O4B 1.383(8) . ?
S1B C10B 1.815(6) . ?
S2B O6B 1.583(12) . ?
S2B O7B 1.456(7) . ?
S2B O8B 1.421(7) . ?
S2B C19B 1.748(10) . ?
S3B O10B 1.581(6) . ?
S3B O11B 1.474(8) . ?
S3B O12B 1.373(8) . ?
S3B C35B 1.749(7) . ?
S4B O14B 1.560(5) . ?
S4B O15B 1.441(6) . ?
S4B O16B 1.454(7) . ?
S4B C44B 1.732(5) . ?
S6B O22B 1.594(14) . ?
S6B O23B 1.63(2) . ?
S6B O24B 1.434(5) . ?
S6B C69B 1.750(2) . ?
S8B O30B 1.608(17) . ?
S8B O31B 1.444(15) . ?
S8B O32B 1.401(14) . ?
S8B C101 1.740(12) . ?
S9B O34B 1.588(7) . ?
S9B O35B 1.408(9) . ?
S9B O36B 1.438(11) . ?
S9B C125 1.724(7) . ?
O2 C44 1.363(13) . ?
O6B C18B 1.469(13) . ?
O10B C34B 1.432(12) . ?
O14B C43B 1.513(16) . ?
O34B C124 1.338(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C44 1.533(11) . ?
C10B C11B 1.3900 . ?
C10B C16B 1.3900 . ?
C11B H11H 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12E 0.9300 . ?
C12B C13B 1.3900 . ?
C13B C15B 1.3900 . ?
C13B C14B 1.668(13) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.3900 . ?
C16B H16B 0.9300 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.404(10) . ?
C19B C25B 1.388(12) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.368(14) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.360(14) . ?
C22B C23B 1.528(13) . ?
C22B C24B 1.364(12) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.369(13) . ?
C25B H25B 0.9300 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C34B 1.70(2) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B C36B 1.3900 . ?
C35B C41B 1.3900 . ?
C36B H36B 0.9300 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9300 . ?
C37B C38B 1.3900 . ?
C38B C40B 1.3900 . ?
C38B C39B 1.559(12) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.3900 . ?
C41B H41B 0.9300 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C42B C43B 1.312(17) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44B C45B 1.3900 . ?
C44B C50B 1.3900 . ?
C45B H45B 0.9300 . ?
C45B C46B 1.3900 . ?
C46B H46B 0.9300 . ?
C46B C47B 1.3900 . ?
C47B C49B 1.3900 . ?
C47B C48B 1.555(18) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.3900 . ?
C50B H50B 0.9300 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C69B C70B 1.3900 . ?
C69B C75B 1.3900 . ?
C70B H70B 0.9300 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9300 . ?
C71B C72B 1.3900 . ?
C72B C74B 1.3900 . ?
C72B C73B 1.514(5) . ?
C74B H74B 0.9300 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9300 . ?
C73B H73D 0.9600 . ?
C73B H73E 0.9600 . ?
C73B H73F 0.9600 . ?
C104 C106 1.3900 . ?
C104 C103 1.3900 . ?
C104 C105 1.570(15) . ?
C106 H106 0.9300 . ?
C106 C107 1.3900 . ?
C107 H107 0.9300 . ?
C107 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 H103 0.9300 . ?
C105 H10C 0.9600 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C124 H12F 0.9700 . ?
C124 H12G 0.9700 . ?
C125 C131 1.3900 . ?
C125 C126 1.3900 . ?
C131 H131 0.9300 . ?
C131 C130 1.3900 . ?
C130 H130 0.9300 . ?
C130 C128 1.3900 . ?
C128 C127 1.3900 . ?
C128 C129 1.510(9) . ?
C127 H127 0.9300 . ?
C127 C126 1.3900 . ?
C126 H126 0.9300 . ?
C129 H12H 0.9600 . ?
C129 H12I 0.9600 . ?
C129 H12J 0.9600 . ?
N1 C142 1.253(11) . ?
N2 C147 1.253(11) . ?
C142 C143 1.301(13) . ?
C143 H14G 0.9700 . ?
C143 H14H 0.9700 . ?
C143 C144 1.456(8) . ?
C144 H14I 0.9700 . ?
C144 H14J 0.9700 . ?
C144 C145 1.456(8) . ?
C145 H14K 0.9700 . ?
C145 H14L 0.9700 . ?
C145 C146 1.456(8) . ?
C146 H14M 0.9700 . ?
C146 H14N 0.9700 . ?
C146 C147 1.277(12) . ?
N1B C148 1.271(13) . ?
N2B C153 1.262(13) . ?
C148 C149 1.239(14) . ?
C149 H14O 1.005(19) . ?
C149 H14P 1.006(19) . ?
C149 C150 1.391(14) . ?
C150 H15C 0.970(19) . ?
C150 H15D 1.004(19) . ?
C150 C151 1.441(14) . ?
C151 H15E 0.984(19) . ?
C151 H15F 0.978(19) . ?
C151 C152 1.456(13) . ?
C152 H15G 0.982(19) . ?
C152 H15H 1.013(19) . ?
C152 C153 1.319(14) . ?
N1C C154 1.296(17) . ?
N2C C159 1.346(15) . ?
C154 C155 1.289(16) . ?
C155 H15I 0.973(19) . ?
C155 H15J 0.966(19) . ?
C155 C156 1.446(15) . ?
C156 H15K 0.974(19) . ?
C156 H15L 0.970(19) . ?
C156 C157 1.445(15) . ?
C157 H15M 0.963(19) . ?
C157 H15N 0.956(19) . ?
C157 C158 1.468(14) . ?
C158 H15O 0.984(19) . ?
C158 H15P 1.02(2) . ?
C158 C159 1.303(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S5 O18 C59 C58 175.77(19) . . . . ?
S5 C60 C61 C62 176.9(3) . . . . ?
S5 C60 C66 C65 -177.3(3) . . . . ?
S7 O26 C84 C83 -171.1(2) . . . . ?
S7 C85 C86 C87 -177.3(2) . . . . ?
S7 C85 C91 C90 178.1(3) . . . . ?
S10 O38 C133 C132 -174.73(18) . . . . ?
S10 C134 C135 C136 -175.2(2) . . . . ?
S10 C134 C141 C140 175.7(2) . . . . ?
O1 C8A C9A O2A 22.4(18) . . . . ?
O1 C8 C44 O2 -72.1(8) . . . . ?
O5 C4 C5 C6 -179.8(2) . . . . ?
O5 C4 C5 C26 -0.1(3) . . . . ?
O5 C17 C18A O6A 69.9(15) . . . . ?
O5 C17 C18B O6B 80.2(16) . . . . ?
O9 C33A C34A O10A -56.2(18) . . . . ?
O9 C33B C34B O10B 49.1(17) . . . . ?
O13 C29 C30 C31 -177.0(2) . . . . ?
O13 C29 C30 C51 0.6(4) . . . . ?
O13 C42A C43A O14A 32.6(14) . . . . ?
O13 C42B C43B O14B -35(2) . . . . ?
O17 C58 C59 O18 68.6(3) . . . . ?
O18 S5 C60 C61 124.6(3) . . . . ?
O18 S5 C60 C66 -59.0(3) . . . . ?
O19 S5 O18 C59 36.7(2) . . . . ?
O19 S5 C60 C61 7.5(3) . . . . ?
O19 S5 C60 C66 -176.1(3) . . . . ?
O20 S5 O18 C59 166.0(2) . . . . ?
O20 S5 C60 C61 -124.3(3) . . . . ?
O20 S5 C60 C66 52.1(3) . . . . ?
O21 C54 C55 C56 -179.7(2) . . . . ?
O21 C54 C55 C76 -2.2(4) . . . . ?
O21 C67 C68 O22A 78.9(4) . . . . ?
O21 C67 C68 O22B 37.8(11) . . . . ?
O25 C83 C84 O26 63.3(3) . . . . ?
O26 S7 C85 C86 -90.1(3) . . . . ?
O26 S7 C85 C91 90.9(3) . . . . ?
O27 S7 O26 C84 38.0(3) . . . . ?
O27 S7 C85 C86 152.8(2) . . . . ?
O27 S7 C85 C91 -26.3(3) . . . . ?
O28 S7 O26 C84 166.8(2) . . . . ?
O28 S7 C85 C86 20.9(3) . . . . ?
O28 S7 C85 C91 -158.1(3) . . . . ?
O29 C79 C80 C81 178.8(2) . . . . ?
O29 C79 C80 C108 -0.4(3) . . . . ?
O29 C92 C93 O30A -62.6(7) . . . . ?
O29 C92 C93 O30B -72.2(10) . . . . ?
O33 C115 C116 O34A 67.0(4) . . . . ?
O33 C115 C124 O34B -59.5(10) . . . . ?
O37 C111 C112 C1 -5.1(3) . . . . ?
O37 C111 C112 C113 177.4(2) . . . . ?
O37 C132 C133 O38 70.3(3) . . . . ?
O38 S10 C134 C135 -164.3(2) . . . . ?
O38 S10 C134 C141 19.1(3) . . . . ?
O39 S10 O38 C133 -165.9(2) . . . . ?
O39 S10 C134 C135 84.7(2) . . . . ?
O39 S10 C134 C141 -91.8(3) . . . . ?
O40 S10 O38 C133 -37.2(2) . . . . ?
O40 S10 C134 C135 -47.1(2) . . . . ?
O40 S10 C134 C141 136.4(2) . . . . ?
C1 C2 C3 C4 -178.0(2) . . . . ?
C1 C2 C7 O1 1.0(4) . . . . ?
C1 C2 C7 C6 178.1(2) . . . . ?
C1 C112 C113 C114 -176.6(2) . . . . ?
C2 C1 C112 C111 -93.0(3) . . . . ?
C2 C1 C112 C113 84.4(3) . . . . ?
C2 C3 C4 O5 -179.8(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C2 C7 O1 -175.6(2) . . . . ?
C3 C2 C7 C6 1.5(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C26 179.4(2) . . . . ?
C4 O5 C17 C18A 170.5(8) . . . . ?
C4 O5 C17 C18B 162.4(8) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C4 C5 C26 C27 -85.5(3) . . . . ?
C5 C6 C7 O1 175.9(2) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C5 C26 C27 C28 97.0(3) . . . . ?
C5 C26 C27 C32 -82.6(3) . . . . ?
C6 C5 C26 C27 94.2(3) . . . . ?
C7 O1 C8A C9A 158.8(8) . . . . ?
C7 O1 C8 C44 -151.5(6) . . . . ?
C7 C2 C3 C4 -1.3(4) . . . . ?
C17 O5 C4 C3 17.6(4) . . . . ?
C17 O5 C4 C5 -162.9(2) . . . . ?
C26 C5 C6 C7 -179.2(2) . . . . ?
C26 C27 C28 C29 -178.7(2) . . . . ?
C26 C27 C32 O9 -2.3(3) . . . . ?
C26 C27 C32 C31 179.0(2) . . . . ?
C27 C28 C29 O13 176.1(2) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C27 C32 O9 178.1(2) . . . . ?
C28 C27 C32 C31 -0.6(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C28 C29 C30 C51 177.2(2) . . . . ?
C29 O13 C42A C43A 175.7(7) . . . . ?
C29 O13 C42B C43B 166.7(11) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C29 C30 C51 C52 -87.9(3) . . . . ?
C30 C31 C32 O9 -178.8(2) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C30 C51 C52 C53 85.0(3) . . . . ?
C30 C51 C52 C57 -93.2(3) . . . . ?
C31 C30 C51 C52 89.6(3) . . . . ?
C32 O9 C33A C34A 179.4(10) . . . . ?
C32 O9 C33B C34B 164.0(7) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
C51 C30 C31 C32 -176.9(2) . . . . ?
C51 C52 C53 C54 -177.2(2) . . . . ?
C51 C52 C57 O17 -1.8(3) . . . . ?
C51 C52 C57 C56 178.0(2) . . . . ?
C52 C53 C54 O21 179.1(2) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
C53 C52 C57 O17 180.0(2) . . . . ?
C53 C52 C57 C56 -0.2(4) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C53 C54 C55 C76 178.0(2) . . . . ?
C54 O21 C67 C68 169.9(3) . . . . ?
C54 C55 C56 C57 0.3(4) . . . . ?
C54 C55 C76 C77 -91.7(3) . . . . ?
C55 C56 C57 O17 179.3(2) . . . . ?
C55 C56 C57 C52 -0.4(4) . . . . ?
C55 C76 C77 C78 87.4(3) . . . . ?
C55 C76 C77 C82 -91.2(3) . . . . ?
C56 C55 C76 C77 85.7(3) . . . . ?
C57 O17 C58 C59 166.9(2) . . . . ?
C57 C52 C53 C54 1.1(4) . . . . ?
C58 O17 C57 C52 -172.0(2) . . . . ?
C58 O17 C57 C56 8.2(4) . . . . ?
C60 S5 O18 C59 -79.4(2) . . . . ?
C60 C61 C62 C63 0.0(6) . . . . ?
C61 C60 C66 C65 -0.9(6) . . . . ?
C61 C62 C63 C64 -179.1(4) . . . . ?
C61 C62 C63 C65 -0.2(6) . . . . ?
C62 C63 C65 C66 -0.2(6) . . . . ?
C63 C65 C66 C60 0.7(7) . . . . ?
C64 C63 C65 C66 178.7(4) . . . . ?
C66 C60 C61 C62 0.6(6) . . . . ?
C67 O21 C54 C53 10.8(4) . . . . ?
C67 O21 C54 C55 -168.9(3) . . . . ?
C67 C68 O22A S6A 163.9(4) . . . . ?
C67 C68 O22B S6B 138.1(14) . . . . ?
C76 C55 C56 C57 -177.2(2) . . . . ?
C76 C77 C78 C79 -177.8(2) . . . . ?
C76 C77 C82 O25 -3.3(3) . . . . ?
C76 C77 C82 C81 177.4(2) . . . . ?
C77 C78 C79 O29 -179.1(2) . . . . ?
C77 C78 C79 C80 0.0(4) . . . . ?
C78 C77 C82 O25 178.2(2) . . . . ?
C78 C77 C82 C81 -1.2(4) . . . . ?
C78 C79 C80 C81 -0.4(4) . . . . ?
C78 C79 C80 C108 -179.6(2) . . . . ?
C79 O29 C92 C93 179.6(3) . . . . ?
C79 C80 C81 C82 0.0(4) . . . . ?
C79 C80 C108 C109 -85.6(3) . . . . ?
C80 C81 C82 O25 -178.5(2) . . . . ?
C80 C81 C82 C77 0.8(4) . . . . ?
C80 C108 C109 C110 95.5(3) . . . . ?
C80 C108 C109 C114 -84.1(3) . . . . ?
C81 C80 C108 C109 95.2(3) . . . . ?
C82 O25 C83 C84 161.0(2) . . . . ?
C82 C77 C78 C79 0.8(4) . . . . ?
C83 O25 C82 C77 -170.7(2) . . . . ?
C83 O25 C82 C81 8.6(4) . . . . ?
C85 S7 O26 C84 -78.8(2) . . . . ?
C85 C86 C87 C88 -0.6(5) . . . . ?
C86 C85 C91 C90 -0.9(5) . . . . ?
C86 C87 C88 C89 179.9(3) . . . . ?
C86 C87 C88 C90 -1.2(5) . . . . ?
C87 C88 C90 C91 2.1(6) . . . . ?
C88 C90 C91 C85 -1.0(6) . . . . ?
C89 C88 C90 C91 -179.0(4) . . . . ?
C91 C85 C86 C87 1.7(5) . . . . ?
C92 O29 C79 C78 6.8(4) . . . . ?
C92 O29 C79 C80 -172.4(2) . . . . ?
C92 C93 O30A S8A 169.2(7) . . . . ?
C92 C93 O30B S8B 164.4(14) . . . . ?
C108 C80 C81 C82 179.2(2) . . . . ?
C108 C109 C110 C111 -178.1(2) . . . . ?
C108 C109 C114 O33 -2.3(3) . . . . ?
C108 C109 C114 C113 176.7(2) . . . . ?
C109 C110 C111 O37 -178.6(2) . . . . ?
C109 C110 C111 C112 1.0(3) . . . . ?
C110 C109 C114 O33 178.0(2) . . . . ?
C110 C109 C114 C113 -3.0(4) . . . . ?
C110 C111 C112 C1 175.2(2) . . . . ?
C110 C111 C112 C113 -2.3(3) . . . . ?
C111 O37 C132 C133 172.56(19) . . . . ?
C111 C112 C113 C114 0.9(3) . . . . ?
C112 C1 C2 C3 78.1(3) . . . . ?
C112 C1 C2 C7 -98.4(3) . . . . ?
C112 C113 C114 O33 -179.3(2) . . . . ?
C112 C113 C114 C109 1.8(4) . . . . ?
C114 O33 C115 C116 143.9(3) . . . . ?
C114 O33 C115 C124 174.9(5) . . . . ?
C114 C109 C110 C111 1.6(3) . . . . ?
C115 O33 C114 C109 -159.9(2) . . . . ?
C115 O33 C114 C113 21.1(4) . . . . ?
C132 O37 C111 C110 3.8(3) . . . . ?
C132 O37 C111 C112 -175.9(2) . . . . ?
C134 S10 O38 C133 79.3(2) . . . . ?
C134 C135 C136 C137 -0.5(4) . . . . ?
C135 C134 C141 C140 -0.7(4) . . . . ?
C135 C136 C137 C139 -178.7(3) . . . . ?
C135 C136 C137 C140 -1.0(5) . . . . ?
C136 C137 C140 C141 1.7(5) . . . . ?
C137 C140 C141 C134 -0.9(5) . . . . ?
C139 C137 C140 C141 179.4(3) . . . . ?
C141 C134 C135 C136 1.4(4) . . . . ?
S1A O2A C9A C8A 106.3(12) . . . . ?
S1A C10A C11A C12A -175.6(4) . . . . ?
S1A C10A C16A C15A 175.7(4) . . . . ?
S2A O6A C18A C17 -165.1(13) . . . . ?
S2A C19A C20A C21A 174.8(10) . . . . ?
S2A C19A C25A C24A -177.6(8) . . . . ?
S3A O10A C34A C33A 140.0(10) . . . . ?
S3A C35A C36A C37A 174.4(9) . . . . ?
S3A C35A C41A C40A -174.3(10) . . . . ?
S4A O14A C43A C42A -147.9(9) . . . . ?
S4A C44A C45A C46A 178.3(5) . . . . ?
S4A C44A C50A C49A -178.3(5) . . . . ?
S6A C69A C70A C71A 175.9(10) . . . . ?
S6A C69A C75A C74A -176.1(9) . . . . ?
S8A C94 C95 C96 -174.2(4) . . . . ?
S8A C94 C100 C99 174.2(4) . . . . ?
S9A O34A C116 C115 -148.1(3) . . . . ?
S9A C117 C123 C122 -174.7(7) . . . . ?
S9A C117 C118 C119 174.9(7) . . . . ?
O2A S1A C10A C11A -117.3(6) . . . . ?
O2A S1A C10A C16A 67.1(6) . . . . ?
O3A S1A O2A C9A -159.7(7) . . . . ?
O3A S1A C10A C11A 133.4(7) . . . . ?
O3A S1A C10A C16A -42.2(8) . . . . ?
O4A S1A O2A C9A -34.6(8) . . . . ?
O4A S1A C10A C11A -1.9(7) . . . . ?
O4A S1A C10A C16A -177.6(6) . . . . ?
O6A S2A C19A C20A 118.9(11) . . . . ?
O6A S2A C19A C25A -64.3(11) . . . . ?
O7A S2A O6A C18A 53.8(15) . . . . ?
O7A S2A C19A C20A 1.0(11) . . . . ?
O7A S2A C19A C25A 177.7(9) . . . . ?
O8A S2A O6A C18A -177.1(13) . . . . ?
O8A S2A C19A C20A -131.5(10) . . . . ?
O8A S2A C19A C25A 45.3(10) . . . . ?
O10A S3A C35A C36A -97.7(7) . . . . ?
O10A S3A C35A C41A 76.7(7) . . . . ?
O11A S3A O10A C34A -158.4(6) . . . . ?
O11A S3A C35A C36A 150.6(7) . . . . ?
O11A S3A C35A C41A -35.1(8) . . . . ?
O12A S3A O10A C34A -29.1(7) . . . . ?
O12A S3A C35A C36A 18.9(9) . . . . ?
O12A S3A C35A C41A -166.8(7) . . . . ?
O14A S4A C44A C45A -88.7(4) . . . . ?
O14A S4A C44A C50A 89.6(5) . . . . ?
O15A S4A O14A C43A 47.5(9) . . . . ?
O15A S4A C44A C45A 154.8(4) . . . . ?
O15A S4A C44A C50A -26.9(5) . . . . ?
O16A S4A O14A C43A 177.1(8) . . . . ?
O16A S4A C44A C45A 21.9(5) . . . . ?
O16A S4A C44A C50A -159.9(4) . . . . ?
O22A S6A C69A C70A 143.6(6) . . . . ?
O22A S6A C69A C75A -40.4(7) . . . . ?
O23A S6A O22A C68 46.2(8) . . . . ?
O23A S6A C69A C70A 28.5(10) . . . . ?
O23A S6A C69A C75A -155.5(9) . . . . ?
O24A S6A O22A C68 158.0(4) . . . . ?
O24A S6A C69A C70A -79.4(8) . . . . ?
O24A S6A C69A C75A 96.6(7) . . . . ?
O30A S8A C94 C95 93.7(5) . . . . ?
O30A S8A C94 C100 -80.5(5) . . . . ?
O31A S8A O30A C93 -173.4(9) . . . . ?
O31A S8A C94 C95 -17.5(6) . . . . ?
O31A S8A C94 C100 168.3(5) . . . . ?
O32A S8A O30A C93 -42.9(12) . . . . ?
O32A S8A C94 C95 -150.2(4) . . . . ?
O32A S8A C94 C100 35.6(5) . . . . ?
O34A S9A C117 C123 -66.7(5) . . . . ?
O34A S9A C117 C118 118.5(5) . . . . ?
O35A S9A O34A C116 48.9(4) . . . . ?
O35A S9A C117 C123 179.2(5) . . . . ?
O35A S9A C117 C118 4.5(6) . . . . ?
O36A S9A O34A C116 178.1(5) . . . . ?
O36A S9A C117 C123 46.1(7) . . . . ?
O36A S9A C117 C118 -128.7(6) . . . . ?
C8A O1 C7 C2 170.5(9) . . . . ?
C8A O1 C7 C6 -6.6(10) . . . . ?
C10A S1A O2A C9A 81.9(7) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C10A C16A C15A 0.0 . . . . ?
C11A C12A C13A C15A 0.0 . . . . ?
C11A C12A C13A C14A 179.3(6) . . . . ?
C12A C13A C15A C16A 0.0 . . . . ?
C13A C15A C16A C10A 0.0 . . . . ?
C16A C10A C11A C12A 0.0 . . . . ?
C14A C13A C15A C16A -179.3(5) . . . . ?
C19A S2A O6A C18A -62.9(15) . . . . ?
C19A C20A C21A C22A 3.3(19) . . . . ?
C20A C19A C25A C24A -0.9(16) . . . . ?
C20A C21A C22A C23A 179.9(11) . . . . ?
C20A C21A C22A C24A -2.1(17) . . . . ?
C21A C22A C24A C25A -0.5(15) . . . . ?
C22A C24A C25A C19A 2.0(15) . . . . ?
C23A C22A C24A C25A 177.5(10) . . . . ?
C25A C19A C20A C21A -1.8(18) . . . . ?
C33A O9 C32 C27 176.7(12) . . . . ?
C33A O9 C32 C31 -4.7(12) . . . . ?
C35A S3A O10A C34A 87.9(6) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C35A C41A C40A 0.0 . . . . ?
C36A C37A C38A C40A 0.0 . . . . ?
C36A C37A C38A C39A -176.5(15) . . . . ?
C37A C38A C40A C41A 0.0 . . . . ?
C38A C40A C41A C35A 0.0 . . . . ?
C41A C35A C36A C37A 0.0 . . . . ?
C39A C38A C40A C41A 176.7(15) . . . . ?
C42A O13 C29 C28 75.5(5) . . . . ?
C42A O13 C29 C30 -108.0(5) . . . . ?
C44A S4A O14A C43A -67.4(8) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C44A C50A C49A 0.0 . . . . ?
C45A C46A C47A C49A 0.0 . . . . ?
C45A C46A C47A C48A 174.6(12) . . . . ?
C46A C47A C49A C50A 0.0 . . . . ?
C47A C49A C50A C44A 0.0 . . . . ?
C50A C44A C45A C46A 0.0 . . . . ?
C48A C47A C49A C50A -174.4(13) . . . . ?
C69A S6A O22A C68 -65.4(6) . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C69A C75A C74A 0.0 . . . . ?
C70A C71A C72A C74A 0.0 . . . . ?
C70A C71A C72A C73A -175.3(17) . . . . ?
C71A C72A C74A C75A 0.0 . . . . ?
C72A C74A C75A C69A 0.0 . . . . ?
C75A C69A C70A C71A 0.0 . . . . ?
C73A C72A C74A C75A 175.9(14) . . . . ?
C94 S8A O30A C93 71.9(10) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C94 C100 C99 0.0 . . . . ?
C95 C96 C97 C99 0.0 . . . . ?
C95 C96 C97 C98 -179.4(6) . . . . ?
C96 C97 C99 C100 0.0 . . . . ?
C97 C99 C100 C94 0.0 . . . . ?
C100 C94 C95 C96 0.0 . . . . ?
C98 C97 C99 C100 179.4(6) . . . . ?
C117 S9A O34A C116 -66.3(4) . . . . ?
C117 C123 C122 C120 0.0 . . . . ?
C123 C117 C118 C119 0.0 . . . . ?
C123 C122 C120 C119 0.0 . . . . ?
C123 C122 C120 C121 -176.5(8) . . . . ?
C122 C120 C119 C118 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C118 C117 C123 C122 0.0 . . . . ?
C121 C120 C119 C118 176.4(8) . . . . ?
S1B O2 C44 C8 116.1(8) . . . . ?
S1B C10B C11B C12B -178.7(5) . . . . ?
S1B C10B C16B C15B 178.7(5) . . . . ?
S2B O6B C18B C17 -167.8(13) . . . . ?
S2B C19B C20B C21B 174.8(8) . . . . ?
S2B C19B C25B C24B -174.0(8) . . . . ?
S3B O10B C34B C33B -135.9(10) . . . . ?
S3B C35B C36B C37B 177.8(9) . . . . ?
S3B C35B C41B C40B -177.8(9) . . . . ?
S4B O14B C43B C42B 152.3(15) . . . . ?
S4B C44B C45B C46B -177.2(5) . . . . ?
S4B C44B C50B C49B 177.1(5) . . . . ?
S6B C69B C70B C71B -177.5(3) . . . . ?
S6B C69B C75B C74B 177.6(3) . . . . ?
S8B C101 C102 C103 179.0(8) . . . . ?
S9B O34B C124 C115 162.7(6) . . . . ?
S9B C125 C131 C130 168.0(9) . . . . ?
S9B C125 C126 C127 -167.7(10) . . . . ?
O2 S1B C10B C11B -88.2(5) . . . . ?
O2 S1B C10B C16B 93.1(5) . . . . ?
O3B S1B O2 C44 -161.6(9) . . . . ?
O3B S1B C10B C11B 160.9(7) . . . . ?
O3B S1B C10B C16B -17.8(7) . . . . ?
O4B S1B O2 C44 -27.6(9) . . . . ?
O4B S1B C10B C11B 29.2(5) . . . . ?
O4B S1B C10B C16B -149.5(5) . . . . ?
O6B S2B C19B C20B 128.8(10) . . . . ?
O6B S2B C19B C25B -56.1(11) . . . . ?
O7B S2B O6B C18B 44.8(15) . . . . ?
O7B S2B C19B C20B 12.5(10) . . . . ?
O7B S2B C19B C25B -172.4(8) . . . . ?
O8B S2B O6B C18B 174.0(14) . . . . ?
O8B S2B C19B C20B -118.8(9) . . . . ?
O8B S2B C19B C25B 56.3(10) . . . . ?
O10B S3B C35B C36B -61.3(7) . . . . ?
O10B S3B C35B C41B 116.5(6) . . . . ?
O11B S3B O10B C34B 44.9(7) . . . . ?
O11B S3B C35B C36B -175.9(6) . . . . ?
O11B S3B C35B C41B 1.9(8) . . . . ?
O12B S3B O10B C34B 175.8(6) . . . . ?
O12B S3B C35B C36B 47.0(8) . . . . ?
O12B S3B C35B C41B -135.2(7) . . . . ?
O14B S4B C44B C45B -130.0(4) . . . . ?
O14B S4B C44B C50B 52.9(5) . . . . ?
O15B S4B O14B C43B 176.5(9) . . . . ?
O15B S4B C44B C45B 118.7(4) . . . . ?
O15B S4B C44B C50B -58.4(5) . . . . ?
O16B S4B O14B C43B -57.2(9) . . . . ?
O16B S4B C44B C45B -12.1(5) . . . . ?
O16B S4B C44B C50B 170.7(5) . . . . ?
O22B S6B C69B C70B -123.6(8) . . . . ?
O22B S6B C69B C75B 58.9(8) . . . . ?
O23B S6B O22B C68 -82(2) . . . . ?
O23B S6B C69B C70B -9.8(8) . . . . ?
O23B S6B C69B C75B 172.6(8) . . . . ?
O24B S6B O22B C68 137.8(19) . . . . ?
O24B S6B C69B C70B 156.4(3) . . . . ?
O24B S6B C69B C75B -21.2(3) . . . . ?
O30B S8B C101 C107 60.6(11) . . . . ?
O30B S8B C101 C102 -118.4(10) . . . . ?
O31B S8B O30B C93 -175.5(16) . . . . ?
O31B S8B C101 C107 -50.7(10) . . . . ?
O31B S8B C101 C102 130.3(9) . . . . ?
O32B S8B O30B C93 -50(2) . . . . ?
O32B S8B C101 C107 175.8(8) . . . . ?
O32B S8B C101 C102 -3.2(11) . . . . ?
O34B S9B C125 C131 -87.5(7) . . . . ?
O34B S9B C125 C126 80.4(7) . . . . ?
O35B S9B O34B C124 -169.3(8) . . . . ?
O35B S9B C125 C131 166.9(6) . . . . ?
O35B S9B C125 C126 -25.2(8) . . . . ?
O36B S9B O34B C124 -41.0(10) . . . . ?
O36B S9B C125 C131 35.3(9) . . . . ?
O36B S9B C125 C126 -156.8(7) . . . . ?
C8 O1 C7 C2 -113.3(4) . . . . ?
C8 O1 C7 C6 69.6(5) . . . . ?
C10B S1B O2 C44 86.8(8) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C10B C16B C15B 0.0 . . . . ?
C11B C12B C13B C15B 0.0 . . . . ?
C11B C12B C13B C14B 179.9(6) . . . . ?
C12B C13B C15B C16B 0.0 . . . . ?
C13B C15B C16B C10B 0.0 . . . . ?
C16B C10B C11B C12B 0.0 . . . . ?
C14B C13B C15B C16B -179.9(7) . . . . ?
C19B S2B O6B C18B -71.3(15) . . . . ?
C19B C20B C21B C22B -0.2(16) . . . . ?
C20B C19B C25B C24B 1.0(15) . . . . ?
C20B C21B C22B C23B 178.6(10) . . . . ?
C20B C21B C22B C24B 0.1(16) . . . . ?
C21B C22B C24B C25B 0.6(15) . . . . ?
C22B C24B C25B C19B -1.2(15) . . . . ?
C23B C22B C24B C25B -177.9(9) . . . . ?
C25B C19B C20B C21B -0.3(15) . . . . ?
C33B O9 C32 C27 -173.8(12) . . . . ?
C33B O9 C32 C31 4.8(12) . . . . ?
C35B S3B O10B C34B -70.5(7) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C35B C41B C40B 0.0 . . . . ?
C36B C37B C38B C40B 0.0 . . . . ?
C36B C37B C38B C39B -178.6(13) . . . . ?
C37B C38B C40B C41B 0.0 . . . . ?
C38B C40B C41B C35B 0.0 . . . . ?
C41B C35B C36B C37B 0.0 . . . . ?
C39B C38B C40B C41B 178.5(13) . . . . ?
C42B O13 C29 C28 50.1(6) . . . . ?
C42B O13 C29 C30 -133.3(5) . . . . ?
C44B S4B O14B C43B 61.0(9) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C44B C50B C49B 0.0 . . . . ?
C45B C46B C47B C49B 0.0 . . . . ?
C45B C46B C47B C48B -176.5(13) . . . . ?
C46B C47B C49B C50B 0.0 . . . . ?
C47B C49B C50B C44B 0.0 . . . . ?
C50B C44B C45B C46B 0.0 . . . . ?
C48B C47B C49B C50B 176.7(12) . . . . ?
C69B S6B O22B C68 33(2) . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C70B C69B C75B C74B 0.0 . . . . ?
C70B C71B C72B C74B 0.0 . . . . ?
C70B C71B C72B C73B 178.1(4) . . . . ?
C71B C72B C74B C75B 0.0 . . . . ?
C72B C74B C75B C69B 0.0 . . . . ?
C75B C69B C70B C71B 0.0 . . . . ?
C73B C72B C74B C75B -178.2(4) . . . . ?
C104 C106 C107 C101 0.0 . . . . ?
C106 C104 C103 C102 0.0 . . . . ?
C106 C107 C101 S8B -179.1(8) . . . . ?
C106 C107 C101 C102 0.0 . . . . ?
C107 C101 C102 C103 0.0 . . . . ?
C101 S8B O30B C93 67.0(18) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C103 C104 C106 C107 0.0 . . . . ?
C105 C104 C106 C107 -179.3(12) . . . . ?
C105 C104 C103 C102 179.3(12) . . . . ?
C125 S9B O34B C124 78.1(8) . . . . ?
C125 C131 C130 C128 0.0 . . . . ?
C131 C125 C126 C127 0.0 . . . . ?
C131 C130 C128 C127 0.0 . . . . ?
C131 C130 C128 C129 178.8(8) . . . . ?
C130 C128 C127 C126 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C126 C125 C131 C130 0.0 . . . . ?
C129 C128 C127 C126 -178.9(8) . . . . ?
N1 C142 C143 C144 102(5) . . . . ?
C142 C143 C144 C145 179.1(19) . . . . ?
C143 C144 C145 C146 167.0(16) . . . . ?
C144 C145 C146 C147 -179.0(18) . . . . ?
C145 C146 C147 N2 -150(7) . . . . ?
N1B C148 C149 C150 -32(6) . . . . ?
C148 C149 C150 C151 158.0(17) . . . . ?
C149 C150 C151 C152 151.5(17) . . . . ?
C150 C151 C152 C153 -107(3) . . . . ?
C151 C152 C153 N2B 109(8) . . . . ?
N1C C154 C155 C156 150.4(17) . . . . ?
C154 C155 C156 C157 -156.4(19) . . . . ?
C155 C156 C157 C158 175.3(18) . . . . ?
C156 C157 C158 C159 -115(4) . . . . ?
C157 C158 C159 N2C -124(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 0.9994 -5.0125 0.1659 -0.1961 0.0972
-5.0064 3.0225 -0.0145 0.1492 -0.1202 -0.4808
5.0064 -3.0225 0.0145 -0.1492 0.1202 0.4808
0.0064 1.0027 -0.0074 0.0781 0.0551 0.0004
-0.0064 -1.0027 0.0074 -0.0781 -0.0551 -0.0004
5.0147 -1.0197 -4.0043 0.0773 0.0294 0.5590
-5.0147 1.0197 4.0043 -0.0773 -0.0294 -0.5590
0.9999 -1.0049 1.0069 -0.0786 0.0523 0.0766
-0.9999 1.0049 -1.0069 0.0786 -0.0523 -0.0766
-0.0121 -1.0060 -4.9977 0.0096 -0.3062 0.0964
-5.0204 1.0164 -1.0008 0.0104 -0.2806 -0.4622
-0.0298 -5.0121 2.0388 -0.4258 -0.1748 -0.0407
0.0298 5.0121 -2.0388 0.4258 0.1748 0.0407
5.0280 -0.0131 1.9944 0.0501 0.3859 0.4432
0.0011 0.0007 1.0010 -0.0176 0.0502 -0.0194
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 0.000 0.000 0.000 284.7 75.8 '2 THF'
