#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:32:29 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126782.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_7126782
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'
_chemical_formula_sum            'C125 H130 O40 S10'
_chemical_formula_weight         2592.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-11
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.12.03 svn.r3bd4ad22 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.9790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5402(2)
_cell_length_b                   22.7876(2)
_cell_length_c                   28.6846(2)
_cell_measurement_reflns_used    36102
_cell_measurement_temperature    199.97(13)
_cell_measurement_theta_max      68.3350
_cell_measurement_theta_min      2.8290
_cell_volume                     13943.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      199.97(13)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -21.00   0.50    1.50    --  -40.91 152.00-121.00  172
  2  ω    -87.00  -3.00   0.50    1.50    --  -40.91 121.00  79.00  168
  3  ω     21.00 107.00   0.50    1.50    --   40.91-152.00-163.00  172
  4  ω      4.00  87.00   0.50    1.50    --   40.91-121.00  -3.00  166
  5  ω     60.00 157.00   0.50    6.00    --   96.59 152.00-121.00  194
  6  ω     33.00 109.00   0.50    6.00    --   96.59-121.00  -3.00  152
  7  ω     33.00 130.00   0.50    6.00    --   96.59-152.00-163.00  194
  8  ω     79.00 157.00   0.50    6.00    --   96.59 121.00  79.00  156
  9  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00  30.00  166
 10  ω     21.00 105.00   0.50    1.50    --   40.91  63.00 -60.00  168
 11  ω    -23.00  53.00   0.50    1.50    --   40.91 -37.00   0.00  152
 12  ω    -23.00  53.00   0.50    1.50    --   40.91 -37.00-180.00  152
 13  ω     19.00 114.00   0.50    1.50    --   40.91  12.00  30.00  190
 14  ω    -23.00  71.00   0.50    1.50    --   40.91 -91.00 120.00  188
 15  ω     34.00 110.00   0.50    6.00    --   96.59 -42.00 -30.00  152
 16  ω     84.00 157.00   0.50    6.00    --   96.59  96.00 -60.00  146
 17  ω     32.00 109.00   0.50    6.00    --   96.59-117.00  30.00  154
 18  ω     33.00 118.00   0.50    6.00    --   96.59 -68.00 -30.00  170
 19  ω     27.00 105.00   0.50    6.00    --   96.59 -96.00   0.00  156
 20  ω     88.00 157.00   0.50    6.00    --   96.59  25.00-150.00  138
 21  ω     32.00 109.00   0.50    6.00    --   96.59-117.00-180.00  154
 22  ω     83.00 157.00   0.50    6.00    --   96.59  77.00 120.00  148
 23  ω     78.00 152.00   0.50    6.00    --   96.59  59.00  60.00  148
 24  ω     81.00 133.00   0.50    6.00    --   96.59  50.00   0.00  104
 25  ω     45.00 122.00   0.50    6.00    --   96.59 -77.00 150.00  154
 26  ω     33.00 110.00   0.50    6.00    --   96.59 -17.00 -60.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55553
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.451
_diffrn_reflns_theta_min         2.837
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.317
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         12743
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0744
_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)+(0.1634P)²+12.9976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11267
_reflns_number_total             12743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04005c2.cif
_cod_data_source_block           tbmu-1-200k
_cod_depositor_comments
'Adding full bibliography for 7126782--7126783.cif.'
_cod_database_code               7126782
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.556
_shelx_estimated_absorpt_t_min   0.361
_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
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
 C23A-C27A \\sim C23B-C27B
 with sigma of 0.04
 C20-O2A \\sim C20A-O2B
 with sigma of 0.02
 S1A-O2A \\sim S1B-O2B
 with sigma of 0.02
 S1A-O3A \\sim S1B-O3B
 with sigma of 0.02
 O3A-C21A \\sim O3B-C21B
 with sigma of 0.04
 S1A-O4A \\sim S1B-O4B
 with sigma of 0.02
 C21A-C25A \\sim C21B-C25B
 with sigma of 0.04
 S1A-C21A \\sim S1B-C21B
 with sigma of 0.02
 O2A-O4A \\sim O2B-O4B
 with sigma of 0.04
 C21A-C26A \\sim C21B-C26B
 with sigma of 0.02
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.04
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 O2A-C21A \\sim O2B-C21B
 with sigma of 0.04
 O3A-O4A \\sim O3B-O4B
 with sigma of 0.04
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.02
 O4A-C21A \\sim O4B-C21B
 with sigma of 0.04
 C21A-C23A \\sim C21B-C23B
 with sigma of 0.04
 C22A-C26A \\sim C22B-C26B
 with sigma of 0.04
 C19-O2A \\sim C19-O2B
 with sigma of 0.04
 C20-S1A \\sim C20A-S1B
 with sigma of 0.04
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.04
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.04
 S1A-C22A \\sim S1B-C22B
 with sigma of 0.04
 S1A-C26A \\sim S1B-C26B
 with sigma of 0.04
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.04
 C24A-C27A \\sim C24B-C27B
 with sigma of 0.02
 O2A-O3A \\sim O2B-O3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C20A)
4. Rigid body (RIGU) restrains
 C21A, C26A, C25A, C24A, C23A, C22A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C19, C20, S1A, O2A, O3A, O4A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20A, S1B, O2B, O3B, O4B, C21B, C22B, C23B, C24B, C25B, C26B, C27B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(S1B)=Sof(O2B)=Sof(O3B)=
 Sof(O4B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(C25B)=
 Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(S1A)=Sof(O2A)=Sof(O3A)=
 Sof(O4A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Fixed Sof: H1A(0.5) H1B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C19(H19C,H19D), C19(H19A,H19B),
 C20(H20A,H20B), C28(H28A,H28B), C29(H29A,H29B), C36(H36A,H36B), C37(H37A,H37B),
  C45(H45A,H45B), C46(H46A,H46B), C54(H54A,H54B), C55(H55A,H55B), C20A(H20C,
 H20D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C31(H31), C32(H32), C34(H34),
 C35(H35), C39(H39), C40(H40), C42(H42), C43(H43), C48(H48), C49(H49), C51(H51),
  C52(H52), C57(H57), C58(H58), C60(H60), C61(H61), C22A(H22A), C23A(H23A),
 C25A(H25A), C26A(H26A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C44(H44A,H44B,H44C), C53(H53A,H53B,H53C), C62(H62A,H62B,
 H62C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S3 S 0.66436(5) 0.78029(4) 0.65049(3) 0.0755(3) Uani 1 1 d . . . . .
S4 S 0.24707(4) 0.32561(5) 0.84497(3) 0.0776(3) Uani 1 1 d . . . . .
S5 S 0.29530(3) 0.46668(3) 0.44587(3) 0.0581(2) Uani 1 1 d . . . . .
S6 S 0.54007(4) 0.33570(4) 0.50803(2) 0.0686(3) Uani 1 1 d . . . . .
O1 O 0.29654(9) 0.61149(10) 0.70913(7) 0.0628(5) Uani 1 1 d . . . . .
O5 O 0.53057(9) 0.67050(9) 0.66576(6) 0.0567(5) Uani 1 1 d . . . . .
O6 O 0.60590(12) 0.74768(11) 0.62259(8) 0.0750(6) Uani 1 1 d . . . . .
O7 O 0.64278(17) 0.83854(14) 0.65524(11) 0.0991(9) Uani 1 1 d . . . . .
O8 O 0.68704(16) 0.74781(13) 0.69117(8) 0.0921(8) Uani 1 1 d . . . . .
O9 O 0.29872(10) 0.38852(9) 0.71751(7) 0.0600(5) Uani 1 1 d . . . . .
O10 O 0.25673(12) 0.37457(13) 0.80856(8) 0.0804(7) Uani 1 1 d . . . . .
O11 O 0.24608(17) 0.27019(14) 0.82314(11) 0.1029(10) Uani 1 1 d . . . . .
O12 O 0.29386(14) 0.3373(2) 0.88408(10) 0.1134(12) Uani 1 1 d . . . . .
O13 O 0.41152(10) 0.50292(8) 0.58108(6) 0.0554(5) Uani 1 1 d . . . . .
O14 O 0.34129(10) 0.48451(9) 0.49091(7) 0.0585(5) Uani 1 1 d . . . . .
O15 O 0.28060(12) 0.40577(11) 0.44778(8) 0.0731(6) Uani 1 1 d . . . . .
O16 O 0.24606(11) 0.50823(12) 0.44306(9) 0.0782(7) Uani 1 1 d . . . . .
O17 O 0.51262(9) 0.31931(10) 0.65524(6) 0.0585(5) Uani 1 1 d . . . . .
O18 O 0.54822(10) 0.34317(10) 0.56319(6) 0.0631(5) Uani 1 1 d . . . . .
O19 O 0.50467(13) 0.28409(16) 0.49562(9) 0.0925(9) Uani 1 1 d . . . . .
O20 O 0.51655(12) 0.39111(14) 0.49076(8) 0.0861(8) Uani 1 1 d . . . . .
C1 C 0.500000 0.71427(15) 0.750000 0.0452(7) Uani 1 2 d S T P . .
H1A H 0.523432 0.739329 0.731380 0.054 Uiso 0.5 1 calc R U P . .
H1B H 0.476566 0.739326 0.768621 0.054 Uiso 0.5 1 calc R U P . .
C2 C 0.45450(12) 0.67710(10) 0.71726(8) 0.0412(5) Uani 1 1 d . . . . .
C3 C 0.39576(13) 0.66294(11) 0.72815(8) 0.0467(5) Uani 1 1 d . . . . .
H3 H 0.383581 0.677074 0.755916 0.056 Uiso 1 1 calc R U . . .
C4 C 0.35455(12) 0.62813(11) 0.69861(8) 0.0457(5) Uani 1 1 d . . . . .
C5 C 0.37098(11) 0.60695(11) 0.65638(8) 0.0431(5) Uani 1 1 d . . . . .
C6 C 0.42985(12) 0.62149(11) 0.64501(8) 0.0462(5) Uani 1 1 d . . . . .
H6 H 0.441574 0.608148 0.616857 0.055 Uiso 1 1 calc R U . . .
C7 C 0.47123(12) 0.65547(11) 0.67492(8) 0.0448(5) Uani 1 1 d . . . . .
C8 C 0.32720(12) 0.56758(12) 0.62465(9) 0.0478(5) Uani 1 1 d . . . . .
H8A H 0.332339 0.574833 0.592086 0.057 Uiso 1 1 calc R U . . .
H8B H 0.284158 0.576570 0.628421 0.057 Uiso 1 1 calc R U . . .
C9 C 0.34053(11) 0.50365(11) 0.63633(8) 0.0430(5) Uani 1 1 d . . . . .
C10 C 0.31204(12) 0.47554(12) 0.67075(9) 0.0490(6) Uani 1 1 d . . . . .
H10 H 0.282600 0.495744 0.685413 0.059 Uiso 1 1 calc R U . . .
C11 C 0.32652(12) 0.41808(12) 0.68371(8) 0.0473(5) Uani 1 1 d . . . . .
C12 C 0.37104(11) 0.38654(11) 0.66264(8) 0.0432(5) Uani 1 1 d . . . . .
C13 C 0.39870(12) 0.41459(12) 0.62758(8) 0.0466(5) Uani 1 1 d . . . . .
H13 H 0.427739 0.394337 0.612555 0.056 Uiso 1 1 calc R U . . .
C14 C 0.38389(12) 0.47198(12) 0.61463(8) 0.0451(5) Uani 1 1 d . . . . .
C15 C 0.38955(12) 0.32480(11) 0.67746(8) 0.0466(5) Uani 1 1 d . . . . .
H15A H 0.397980 0.302700 0.650122 0.056 Uiso 1 1 calc R U . . .
H15B H 0.354884 0.306006 0.689849 0.056 Uiso 1 1 calc R U . . .
C16 C 0.44719(12) 0.32327(10) 0.71460(8) 0.0429(5) Uani 1 1 d . . . . .
C17 C 0.44039(12) 0.32331(11) 0.76208(9) 0.0460(5) Uani 1 1 d . . . . .
H17 H 0.400314 0.324051 0.770653 0.055 Uiso 1 1 calc R U . . .
C18 C 0.50772(12) 0.32225(11) 0.70270(8) 0.0459(5) Uani 1 1 d . . . . .
C19 C 0.26685(17) 0.64971(18) 0.73841(14) 0.0770(9) Uani 1 1 d D . . . .
H19C H 0.274341 0.689879 0.729486 0.092 Uiso 0.591(2) 1 calc R U P A 1
H19D H 0.286427 0.644510 0.770688 0.092 Uiso 0.591(2) 1 calc R U P A 1
H19A H 0.266432 0.689942 0.727323 0.092 Uiso 0.409(2) 1 calc R U P A -1
H19B H 0.286671 0.648103 0.770880 0.092 Uiso 0.409(2) 1 calc R U P A -1
C20 C 0.1997(4) 0.6412(4) 0.7366(5) 0.0884(18) Uani 0.591(2) 1 d D . P A 1
H20A H 0.182584 0.667798 0.757924 0.106 Uiso 0.591(2) 1 calc R U P A 1
H20B H 0.178223 0.647458 0.704939 0.106 Uiso 0.591(2) 1 calc R U P A 1
C21 C 0.8509(3) 0.7765(3) 0.5143(2) 0.127(2) Uani 1 1 d . . . . .
H21A H 0.830977 0.785538 0.483063 0.190 Uiso 1 1 calc R U . . .
H21B H 0.869008 0.737966 0.514572 0.190 Uiso 1 1 calc R U . . .
H21C H 0.883315 0.804753 0.523717 0.190 Uiso 1 1 calc R U . . .
C28 C 0.54430(15) 0.66029(14) 0.61949(9) 0.0609(7) Uani 1 1 d . . . . .
H28A H 0.513923 0.680018 0.596633 0.073 Uiso 1 1 calc R U . . .
H28B H 0.543016 0.618602 0.612592 0.073 Uiso 1 1 calc R U . . .
C29 C 0.60930(17) 0.68435(15) 0.61749(12) 0.0696(9) Uani 1 1 d . . . . .
H29A H 0.638840 0.667860 0.642688 0.083 Uiso 1 1 calc R U . . .
H29B H 0.623042 0.674411 0.587667 0.083 Uiso 1 1 calc R U . . .
C30 C 0.71957(19) 0.77893(17) 0.61196(12) 0.0743(10) Uani 1 1 d . . . . .
C31 C 0.7212(2) 0.8255(2) 0.58087(16) 0.0987(14) Uani 1 1 d . . . . .
H31 H 0.693808 0.856989 0.581298 0.118 Uiso 1 1 calc R U . . .
C32 C 0.7635(3) 0.8243(2) 0.54976(19) 0.1033(15) Uani 1 1 d . . . . .
H32 H 0.765315 0.855740 0.529292 0.124 Uiso 1 1 calc R U . . .
C33 C 0.8031(2) 0.7785(2) 0.54794(14) 0.0912(14) Uani 1 1 d . . . . .
C34 C 0.8013(2) 0.7310(2) 0.58003(18) 0.0978(13) Uani 1 1 d . . . . .
H34 H 0.828498 0.699364 0.579378 0.117 Uiso 1 1 calc R U . . .
C35 C 0.7593(2) 0.7320(2) 0.61191(14) 0.0884(12) Uani 1 1 d . . . . .
H35 H 0.757932 0.701396 0.633146 0.106 Uiso 1 1 calc R U . . .
C36 C 0.24449(15) 0.41528(15) 0.73148(12) 0.0649(8) Uani 1 1 d . . . . .
H36A H 0.214287 0.424061 0.704031 0.078 Uiso 1 1 calc R U . . .
H36B H 0.255805 0.451663 0.748063 0.078 Uiso 1 1 calc R U . . .
C37 C 0.21678(16) 0.37325(17) 0.76305(11) 0.0675(8) Uani 1 1 d . . . . .
H37A H 0.174391 0.384949 0.766587 0.081 Uiso 1 1 calc R U . . .
H37B H 0.215527 0.333967 0.749923 0.081 Uiso 1 1 calc R U . . .
C38 C 0.17327(16) 0.33922(15) 0.86144(11) 0.0625(7) Uani 1 1 d . . . . .
C39 C 0.16732(19) 0.38403(18) 0.89231(15) 0.0843(11) Uani 1 1 d . . . . .
H39 H 0.200896 0.408917 0.901881 0.101 Uiso 1 1 calc R U . . .
C40 C 0.1105(2) 0.3918(2) 0.90908(19) 0.1019(14) Uani 1 1 d . . . . .
H40 H 0.105725 0.423084 0.929066 0.122 Uiso 1 1 calc R U . . .
C41 C 0.06126(19) 0.3541(2) 0.89675(16) 0.0900(11) Uani 1 1 d . . . . .
C42 C 0.06818(18) 0.31059(19) 0.86427(15) 0.0834(10) Uani 1 1 d . . . . .
H42 H 0.034236 0.286525 0.853774 0.100 Uiso 1 1 calc R U . . .
C43 C 0.12296(17) 0.30217(16) 0.84741(12) 0.0720(9) Uani 1 1 d . . . . .
H43 H 0.126994 0.271689 0.826476 0.086 Uiso 1 1 calc R U . . .
C44 C 0.0007(3) 0.3606(4) 0.9187(3) 0.147(3) Uani 1 1 d . . . . .
H44A H -0.034596 0.360208 0.894298 0.220 Uiso 1 1 calc R U . . .
H44B H 0.001596 0.396975 0.935611 0.220 Uiso 1 1 calc R U . . .
H44C H -0.002708 0.328564 0.939961 0.220 Uiso 1 1 calc R U . . .
C45 C 0.43476(14) 0.47107(14) 0.54483(9) 0.0559(7) Uani 1 1 d . . . . .
H45A H 0.464903 0.442402 0.559027 0.067 Uiso 1 1 calc R U . . .
H45B H 0.456741 0.497940 0.526606 0.067 Uiso 1 1 calc R U . . .
C46 C 0.38548(14) 0.44015(13) 0.51240(9) 0.0562(7) Uani 1 1 d . . . . .
H46A H 0.404187 0.419457 0.488275 0.067 Uiso 1 1 calc R U . . .
H46B H 0.363959 0.411844 0.529697 0.067 Uiso 1 1 calc R U . . .
C47 C 0.33906(13) 0.47842(12) 0.39946(10) 0.0538(6) Uani 1 1 d . . . . .
C48 C 0.39401(16) 0.51020(17) 0.40464(11) 0.0692(8) Uani 1 1 d . . . . .
H48 H 0.409848 0.525887 0.433805 0.083 Uiso 1 1 calc R U . . .
C49 C 0.42522(17) 0.51861(18) 0.36672(12) 0.0745(9) Uani 1 1 d . . . . .
H49 H 0.461926 0.540627 0.370478 0.089 Uiso 1 1 calc R U . . .
C50 C 0.40358(17) 0.49520(15) 0.32289(11) 0.0641(7) Uani 1 1 d . . . . .
C51 C 0.34681(19) 0.46543(17) 0.31779(12) 0.0767(9) Uani 1 1 d . . . . .
H51 H 0.330162 0.451145 0.288319 0.092 Uiso 1 1 calc R U . . .
C52 C 0.31438(18) 0.45654(16) 0.35578(12) 0.0724(9) Uani 1 1 d . . . . .
H52 H 0.276606 0.436170 0.351937 0.087 Uiso 1 1 calc R U . . .
C53 C 0.4397(2) 0.5031(2) 0.28196(13) 0.0860(11) Uani 1 1 d . . . . .
H53A H 0.454465 0.465620 0.272829 0.129 Uiso 1 1 calc R U . . .
H53B H 0.474764 0.528568 0.291015 0.129 Uiso 1 1 calc R U . . .
H53C H 0.412819 0.520056 0.255939 0.129 Uiso 1 1 calc R U . . .
C54 C 0.57320(14) 0.30889(16) 0.64276(9) 0.0601(7) Uani 1 1 d . . . . .
H54A H 0.593992 0.278012 0.662335 0.072 Uiso 1 1 calc R U . . .
H54B H 0.598436 0.344194 0.647556 0.072 Uiso 1 1 calc R U . . .
C55 C 0.56613(16) 0.29101(15) 0.59191(10) 0.0642(8) Uani 1 1 d . . . . .
H55A H 0.605359 0.275254 0.584341 0.077 Uiso 1 1 calc R U . . .
H55B H 0.534147 0.260975 0.585688 0.077 Uiso 1 1 calc R U . . .
C56 C 0.61569(15) 0.32664(15) 0.49376(9) 0.0611(8) Uani 1 1 d . . . . .
C57 C 0.6278(2) 0.2823(2) 0.46420(16) 0.0994(14) Uani 1 1 d . . . . .
H57 H 0.597026 0.254699 0.454205 0.119 Uiso 1 1 calc R U . . .
C58 C 0.6853(3) 0.2789(3) 0.4494(2) 0.1177(19) Uani 1 1 d . . . . .
H58 H 0.692905 0.248733 0.429073 0.141 Uiso 1 1 calc R U . . .
C59 C 0.7313(2) 0.3177(2) 0.46321(13) 0.0852(12) Uani 1 1 d . . . . .
C60 C 0.71940(19) 0.36251(19) 0.49354(13) 0.0779(10) Uani 1 1 d . . . . .
H60 H 0.750584 0.389689 0.503682 0.094 Uiso 1 1 calc R U . . .
C61 C 0.66148(17) 0.36694(16) 0.50871(12) 0.0694(8) Uani 1 1 d . . . . .
H61 H 0.653549 0.397070 0.528941 0.083 Uiso 1 1 calc R U . . .
C62 C 0.7946(3) 0.3147(3) 0.4457(2) 0.129(2) Uani 1 1 d . . . . .
H62A H 0.791975 0.333649 0.415612 0.193 Uiso 1 1 calc R U . . .
H62B H 0.806476 0.274431 0.442764 0.193 Uiso 1 1 calc R U . . .
H62C H 0.825463 0.334250 0.467748 0.193 Uiso 1 1 calc R U . . .
S1A S 0.12499(10) 0.55891(11) 0.75275(10) 0.1142(8) Uani 0.591(2) 1 d D . P A 1
O2A O 0.1940(2) 0.5807(3) 0.7510(3) 0.1119(17) Uani 0.591(2) 1 d D . P A 1
O3A O 0.1305(3) 0.4983(3) 0.7527(4) 0.152(3) Uani 0.591(2) 1 d D . P A 1
O4A O 0.0852(3) 0.5875(5) 0.7169(3) 0.152(3) Uani 0.591(2) 1 d D . P A 1
C21A C 0.1078(4) 0.5837(4) 0.8080(3) 0.108(2) Uani 0.591(2) 1 d D . P A 1
C22A C 0.0802(4) 0.6391(4) 0.8131(4) 0.107(2) Uani 0.591(2) 1 d D . P A 1
H22A H 0.074061 0.664843 0.787686 0.129 Uiso 0.591(2) 1 calc R U P A 1
C23A C 0.0637(3) 0.6540(4) 0.8528(4) 0.1064(19) Uani 0.591(2) 1 d D . P A 1
H23A H 0.043853 0.689991 0.854754 0.128 Uiso 0.591(2) 1 calc R U P A 1
C24A C 0.0736(5) 0.6198(5) 0.8922(4) 0.123(2) Uani 0.591(2) 1 d D . P A 1
C25A C 0.1054(5) 0.5687(5) 0.8874(4) 0.133(3) Uani 0.591(2) 1 d D . P A 1
H25A H 0.114482 0.544901 0.913796 0.159 Uiso 0.591(2) 1 calc R U P A 1
C26A C 0.1241(4) 0.5511(5) 0.8477(4) 0.119(3) Uani 0.591(2) 1 d D . P A 1
H26A H 0.147864 0.517118 0.846887 0.143 Uiso 0.591(2) 1 calc R U P A 1
C27A C 0.0557(6) 0.6370(7) 0.9406(4) 0.156(4) Uani 0.591(2) 1 d D . P A 1
H27A H 0.067936 0.676888 0.947658 0.234 Uiso 0.591(2) 1 calc R U P A 1
H27B H 0.076896 0.611571 0.964402 0.234 Uiso 0.591(2) 1 calc R U P A 1
H27C H 0.011230 0.633181 0.940024 0.234 Uiso 0.591(2) 1 calc R U P A 1
C20A C 0.2014(5) 0.6234(8) 0.7325(7) 0.0884(18) Uani 0.409(2) 1 d D . P A -1
H20C H 0.204027 0.583260 0.743774 0.106 Uiso 0.409(2) 1 calc R U P A -1
H20D H 0.175919 0.645262 0.751869 0.106 Uiso 0.409(2) 1 calc R U P A -1
S1B S 0.09726(9) 0.62735(11) 0.67458(10) 0.0798(7) Uani 0.409(2) 1 d D . P A -1
O2B O 0.1712(3) 0.6240(3) 0.6847(2) 0.0878(17) Uani 0.409(2) 1 d D . P A -1
O3B O 0.0845(3) 0.6321(4) 0.6258(3) 0.110(2) Uani 0.409(2) 1 d D . P A -1
O4B O 0.0752(3) 0.6714(3) 0.7035(3) 0.0944(19) Uani 0.409(2) 1 d D . P A -1
C21B C 0.0737(4) 0.5564(4) 0.6920(4) 0.0769(17) Uani 0.409(2) 1 d D . P A -1
C22B C 0.0509(7) 0.5510(5) 0.7347(4) 0.103(3) Uani 0.409(2) 1 d D . P A -1
H22B H 0.048647 0.583847 0.753595 0.124 Uiso 0.409(2) 1 calc R U P A -1
C23B C 0.0327(6) 0.5002(5) 0.7483(5) 0.115(4) Uani 0.409(2) 1 d D . P A -1
H23B H 0.016043 0.498372 0.776513 0.138 Uiso 0.409(2) 1 calc R U P A -1
C24B C 0.0366(5) 0.4498(5) 0.7241(4) 0.104(3) Uani 0.409(2) 1 d D . P A -1
C25B C 0.0588(13) 0.4575(7) 0.6827(7) 0.193(10) Uani 0.409(2) 1 d D . P A -1
H25B H 0.059225 0.424907 0.663178 0.232 Uiso 0.409(2) 1 calc R U P A -1
C26B C 0.0804(12) 0.5084(6) 0.6672(6) 0.167(8) Uani 0.409(2) 1 d D . P A -1
H26B H 0.099339 0.509846 0.640056 0.200 Uiso 0.409(2) 1 calc R U P A -1
C27B C 0.0157(8) 0.3912(5) 0.7408(9) 0.129(5) Uani 0.409(2) 1 d D . P A -1
H27D H 0.044941 0.361387 0.734491 0.193 Uiso 0.409(2) 1 calc R U P A -1
H27E H -0.025115 0.381911 0.724583 0.193 Uiso 0.409(2) 1 calc R U P A -1
H27F H 0.014068 0.392945 0.774065 0.193 Uiso 0.409(2) 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
5 -5 -2 0.2229
1 2 -5 0.2096
4 -5 0 0.2242
-3 0 5 0.2491
-4 -1 5 0.2190
-2 -1 -5 0.0795
5 2 2 0.1571
3 5 2 0.1608
5 5 -2 0.1911
-2 5 1 0.2148
-4 5 4 0.2158
5 -2 2 0.2392
4 2 5 0.1712
-2 -1 5 0.2835
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
O6 S3 C30 103.77(14) . . ?
O7 S3 O6 103.87(18) . . ?
O7 S3 C30 109.93(19) . . ?
O8 S3 O6 109.39(16) . . ?
O8 S3 O7 119.45(19) . . ?
O8 S3 C30 109.2(2) . . ?
O10 S4 C38 105.34(16) . . ?
O11 S4 O10 109.78(16) . . ?
O11 S4 O12 118.9(2) . . ?
O11 S4 C38 108.73(18) . . ?
O12 S4 O10 104.33(19) . . ?
O12 S4 C38 108.92(16) . . ?
O14 S5 C47 103.95(13) . . ?
O15 S5 O14 109.79(13) . . ?
O15 S5 C47 108.84(15) . . ?
O16 S5 O14 104.85(14) . . ?
O16 S5 O15 118.98(16) . . ?
O16 S5 C47 109.38(14) . . ?
O18 S6 C56 105.70(12) . . ?
O19 S6 O18 108.78(15) . . ?
O19 S6 O20 119.64(19) . . ?
O19 S6 C56 109.24(17) . . ?
O20 S6 O18 103.77(13) . . ?
O20 S6 C56 108.77(17) . . ?
C4 O1 C19 117.2(3) . . ?
C7 O5 C28 117.1(2) . . ?
C29 O6 S3 118.0(2) . . ?
C11 O9 C36 116.1(2) . . ?
C37 O10 S4 117.8(2) . . ?
C14 O13 C45 118.5(2) . . ?
C46 O14 S5 117.85(18) . . ?
C18 O17 C54 117.1(2) . . ?
C55 O18 S6 117.38(18) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 2_656 . ?
C2 C1 H1B 109.2 2_656 . ?
C2 C1 H1B 109.2 . . ?
C2 C1 C2 112.2(3) 2_656 . ?
C3 C2 C1 121.53(19) . . ?
C3 C2 C7 117.8(2) . . ?
C7 C2 C1 120.7(2) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
O1 C4 C3 123.1(2) . . ?
O1 C4 C5 116.2(2) . . ?
C3 C4 C5 120.7(2) . . ?
C4 C5 C8 121.1(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C8 120.8(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
O5 C7 C2 115.6(2) . . ?
O5 C7 C6 123.6(2) . . ?
C6 C7 C2 120.8(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 C9 110.78(19) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 C14 117.9(2) . . ?
C14 C9 C8 121.2(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
O9 C11 C10 123.0(2) . . ?
O9 C11 C12 116.2(2) . . ?
C10 C11 C12 120.8(2) . . ?
C11 C12 C15 121.8(2) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C15 120.6(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
O13 C14 C9 115.1(2) . . ?
C13 C14 O13 124.0(2) . . ?
C13 C14 C9 120.9(2) . . ?
C12 C15 H15A 109.2 . . ?
C12 C15 H15B 109.2 . . ?
C12 C15 C16 112.2(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 C18 118.0(2) . . ?
C18 C16 C15 122.0(2) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(2) . 2_656 ?
C18 C17 H17 119.1 2_656 . ?
O17 C18 C16 116.4(2) . . ?
O17 C18 C17 123.4(2) . 2_656 ?
C16 C18 C17 120.2(2) . 2_656 ?
O1 C19 H19C 108.5 . . ?
O1 C19 H19D 108.5 . . ?
O1 C19 H19A 111.7 . . ?
O1 C19 H19B 111.7 . . ?
O1 C19 C20 115.1(5) . . ?
O1 C19 C20A 100.3(7) . . ?
H19C C19 H19D 107.5 . . ?
H19C C19 H19A 10.2 . . ?
H19C C19 H19B 102.8 . . ?
H19D C19 H19A 114.3 . . ?
H19D C19 H19B 4.9 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 108.5 . . ?
C20 C19 H19D 108.5 . . ?
C20 C19 H19A 98.6 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 C20A 16.2(8) . . ?
C20A C19 H19C 121.9 . . ?
C20A C19 H19D 109.4 . . ?
C20A C19 H19A 111.7 . . ?
C20A C19 H19B 111.7 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
C19 C20 O2B 108.8(8) . . ?
H20A C20 H20B 109.0 . . ?
O2A C20 C19 103.9(7) . . ?
O2A C20 H20A 111.0 . . ?
O2A C20 H20B 111.0 . . ?
O2A C20 O2B 89.8(6) . . ?
O2B C20 H20A 128.2 . . ?
O2B C20 H20B 23.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C21 H21A 109.5 . . ?
C33 C21 H21B 109.5 . . ?
C33 C21 H21C 109.5 . . ?
O5 C28 H28A 110.3 . . ?
O5 C28 H28B 110.3 . . ?
O5 C28 C29 106.9(2) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
O6 C29 C28 107.2(3) . . ?
O6 C29 H29A 110.3 . . ?
O6 C29 H29B 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C31 C30 S3 118.5(4) . . ?
C35 C30 S3 120.0(3) . . ?
C35 C30 C31 121.6(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C21 122.5(5) . . ?
C32 C33 C34 119.2(4) . . ?
C34 C33 C21 118.3(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 119.0(4) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
O9 C36 H36A 110.1 . . ?
O9 C36 H36B 110.1 . . ?
O9 C36 C37 107.9(3) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O10 C37 C36 107.0(3) . . ?
O10 C37 H37A 110.3 . . ?
O10 C37 H37B 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C39 C38 S4 118.5(3) . . ?
C39 C38 C43 120.1(3) . . ?
C43 C38 S4 121.1(3) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 118.1(4) . . ?
C40 C41 C44 120.4(5) . . ?
C42 C41 C44 121.6(5) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.7(3) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.7(3) . . ?
C42 C43 H43 120.1 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O13 C45 H45A 108.7 . . ?
O13 C45 H45B 108.7 . . ?
O13 C45 C46 114.1(2) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
O14 C46 C45 107.6(2) . . ?
O14 C46 H46A 110.2 . . ?
O14 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C48 C47 S5 122.8(2) . . ?
C48 C47 C52 120.2(3) . . ?
C52 C47 S5 116.9(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(3) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 C53 121.1(3) . . ?
C51 C50 C53 121.2(3) . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.3(3) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C51 119.1(3) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O17 C54 H54A 110.0 . . ?
O17 C54 H54B 110.0 . . ?
O17 C54 C55 108.5(2) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
O18 C55 C54 108.0(3) . . ?
O18 C55 H55A 110.1 . . ?
O18 C55 H55B 110.1 . . ?
C54 C55 H55A 110.1 . . ?
C54 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
C57 C56 S6 119.8(3) . . ?
C57 C56 C61 119.9(3) . . ?
C61 C56 S6 120.1(2) . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.2(4) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C60 118.4(4) . . ?
C58 C59 C62 122.2(4) . . ?
C60 C59 C62 119.5(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.8 . . ?
C56 C61 C60 119.6(3) . . ?
C56 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2A S1A C21A 104.1(4) . . ?
O2A S1A C21B 114.0(4) . . ?
O2A S1A C22B 156.7(5) . . ?
O3A S1A O2A 103.4(4) . . ?
O3A S1A O4A 120.4(7) . . ?
O3A S1A C21A 110.4(5) . . ?
O3A S1A C21B 90.5(5) . . ?
O3A S1A C22B 88.3(5) . . ?
O4A S1A O2A 108.3(5) . . ?
O4A S1A C21A 109.0(4) . . ?
O4A S1A C21B 30.5(5) . . ?
O4A S1A C22B 48.9(5) . . ?
C21A S1A C21B 130.8(4) . . ?
C22B S1A C21A 90.2(5) . . ?
C22B S1A C21B 44.9(5) . . ?
C20 O2A S1A 115.3(5) . . ?
C20A O2A C20 12.5(13) . . ?
C20A O2A S1A 118.8(7) . . ?
S1A O4A S1B 133.3(6) . . ?
C21B O4A S1A 104.7(10) . . ?
C21B O4A S1B 84.9(8) . . ?
C21B O4A C22B 73.9(10) . . ?
C22B O4A S1A 74.4(9) . . ?
C22B O4A S1B 149.6(10) . . ?
C22A C21A S1A 121.4(7) . . ?
C26A C21A S1A 120.8(7) . . ?
C26A C21A C22A 117.7(9) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(9) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 118.2 . . ?
C22A C23A C24A 123.5(9) . . ?
C24A C23A H23A 118.2 . . ?
C23A C24A C25A 115.2(10) . . ?
C23A C24A C27A 124.9(10) . . ?
C25A C24A C27A 119.8(11) . . ?
C24A C25A H25A 117.9 . . ?
C26A C25A C24A 124.2(11) . . ?
C26A C25A H25A 117.9 . . ?
C21A C26A H26A 120.7 . . ?
C25A C26A C21A 118.6(9) . . ?
C25A C26A H26A 120.7 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C19 C20A H20C 109.0 . . ?
C19 C20A H20D 109.0 . . ?
O2A C20A C19 118.5(13) . . ?
O2A C20A H20C 15.5 . . ?
O2A C20A H20D 92.6 . . ?
O2A C20A O2B 112.5(12) . . ?
H20C C20A H20D 107.8 . . ?
O2B C20A C19 113.1(13) . . ?
O2B C20A H20C 109.0 . . ?
O2B C20A H20D 109.0 . . ?
O4A S1B O2B 95.9(4) . . ?
O4A S1B C21B 34.3(4) . . ?
O2B S1B C21B 103.0(4) . . ?
O3B S1B O4A 142.5(6) . . ?
O3B S1B O2B 103.9(4) . . ?
O3B S1B O4B 119.7(6) . . ?
O3B S1B C21B 109.1(5) . . ?
O4B S1B O4A 81.5(5) . . ?
O4B S1B O2B 109.6(4) . . ?
O4B S1B C21B 110.1(4) . . ?
C20 O2B S1B 114.3(5) . . ?
C20A O2B C20 15.2(9) . . ?
C20A O2B S1B 119.1(6) . . ?
O4A C21B S1A 44.8(6) . . ?
O4A C21B S1B 60.7(7) . . ?
O4A C21B C22B 61.5(9) . . ?
O4A C21B C26B 157.5(15) . . ?
S1B C21B S1A 94.4(4) . . ?
C22B C21B S1A 55.5(7) . . ?
C22B C21B S1B 118.5(7) . . ?
C26B C21B S1A 114.7(12) . . ?
C26B C21B S1B 122.7(9) . . ?
C26B C21B C22B 118.7(10) . . ?
S1A C22B H22B 81.5 . . ?
O4A C22B S1A 56.8(6) . . ?
O4A C22B C21B 44.6(6) . . ?
O4A C22B H22B 77.7 . . ?
O4A C22B C23B 157.5(13) . . ?
C21B C22B S1A 79.6(7) . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B S1A 109.1(12) . . ?
C23B C22B C21B 120.2(11) . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B H23B 118.0 . . ?
C22B C23B C24B 124.0(12) . . ?
C24B C23B H23B 118.0 . . ?
C23B C24B C25B 113.4(11) . . ?
C23B C24B C27B 123.0(13) . . ?
C25B C24B C27B 123.6(13) . . ?
C24B C25B H25B 117.3 . . ?
C26B C25B C24B 125.5(13) . . ?
C26B C25B H25B 117.3 . . ?
C21B C26B C25B 117.8(13) . . ?
C21B C26B H26B 121.1 . . ?
C25B C26B H26B 121.1 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 O6 1.581(3) . ?
S3 O7 1.419(3) . ?
S3 O8 1.411(3) . ?
S3 C30 1.732(4) . ?
S4 O10 1.562(3) . ?
S4 O11 1.409(3) . ?
S4 O12 1.425(3) . ?
S4 C38 1.748(3) . ?
S5 O14 1.569(2) . ?
S5 O15 1.426(2) . ?
S5 O16 1.416(2) . ?
S5 C47 1.755(3) . ?
S6 O18 1.5769(19) . ?
S6 O19 1.420(3) . ?
S6 O20 1.424(3) . ?
S6 C56 1.746(3) . ?
O1 C4 1.379(3) . ?
O1 C19 1.422(4) . ?
O5 C7 1.383(3) . ?
O5 C28 1.419(3) . ?
O6 C29 1.453(4) . ?
O9 C11 1.383(3) . ?
O9 C36 1.424(4) . ?
O10 C37 1.461(4) . ?
O13 C14 1.392(3) . ?
O13 C45 1.415(3) . ?
O14 C46 1.465(3) . ?
O17 C18 1.381(3) . ?
O17 C54 1.420(3) . ?
O18 C55 1.467(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.518(3) . ?
C1 C2 1.518(3) 2_656 ?
C2 C3 1.383(4) . ?
C2 C7 1.403(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(4) . ?
C4 C5 1.394(3) . ?
C5 C6 1.392(4) . ?
C5 C8 1.511(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.393(3) . ?
C12 C15 1.507(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.520(3) . ?
C16 C17 1.390(3) . ?
C16 C18 1.393(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(4) 2_656 ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.452(9) . ?
C19 C20A 1.519(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 O2A 1.450(13) . ?
C20 O2B 1.579(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C33 1.508(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.512(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.390(5) . ?
C30 C35 1.370(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(7) . ?
C33 C34 1.425(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.498(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.369(5) . ?
C38 C43 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.373(6) . ?
C41 C42 1.382(6) . ?
C41 C44 1.532(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.350(5) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.488(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.378(4) . ?
C47 C52 1.384(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.369(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.386(5) . ?
C50 C51 1.388(5) . ?
C50 C53 1.506(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.389(5) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.502(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.366(5) . ?
C56 C61 1.372(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.367(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.346(7) . ?
C59 C60 1.389(6) . ?
C59 C62 1.518(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.381(5) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
S1A O2A 1.574(5) . ?
S1A O3A 1.385(7) . ?
S1A O4A 1.405(8) . ?
S1A C21A 1.770(9) . ?
S1A C21B 1.930(10) . ?
S1A C22B 1.618(14) . ?
O2A C20A 1.131(19) . ?
O4A S1B 1.566(9) . ?
O4A C21B 1.012(11) . ?
O4A C22B 1.266(13) . ?
C21A C22A 1.410(10) . ?
C21A C26A 1.366(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.286(11) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.365(13) . ?
C24A C25A 1.367(13) . ?
C24A C27A 1.543(13) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.322(13) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A O2B 1.435(19) . ?
S1B O2B 1.581(6) . ?
S1B O3B 1.393(8) . ?
S1B O4B 1.425(7) . ?
S1B C21B 1.788(9) . ?
C21B C22B 1.384(13) . ?
C21B C26B 1.322(14) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.301(13) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.351(14) . ?
C24B C25B 1.352(16) . ?
C24B C27B 1.509(14) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.348(17) . ?
C26B H26B 0.9300 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
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
S3 O6 C29 C28 144.8(2) . . . . ?
S3 C30 C31 C32 -178.6(4) . . . . ?
S3 C30 C35 C34 177.9(3) . . . . ?
S4 O10 C37 C36 -167.5(2) . . . . ?
S4 C38 C39 C40 -174.0(4) . . . . ?
S4 C38 C43 C42 173.8(3) . . . . ?
S5 O14 C46 C45 164.10(18) . . . . ?
S5 C47 C48 C49 -178.8(3) . . . . ?
S5 C47 C52 C51 179.1(3) . . . . ?
S6 O18 C55 C54 178.1(2) . . . . ?
S6 C56 C57 C58 173.5(4) . . . . ?
S6 C56 C61 C60 -173.8(3) . . . . ?
O1 C4 C5 C6 -178.4(2) . . . . ?
O1 C4 C5 C8 -0.5(4) . . . . ?
O1 C19 C20 O2A 59.0(10) . . . . ?
O1 C19 C20 O2B -35.6(9) . . . . ?
O1 C19 C20A O2A 74.5(15) . . . . ?
O1 C19 C20A O2B -60.3(11) . . . . ?
O5 C28 C29 O6 -66.6(3) . . . . ?
O6 S3 C30 C31 90.7(3) . . . . ?
O6 S3 C30 C35 -87.8(3) . . . . ?
O7 S3 O6 C29 -171.5(2) . . . . ?
O7 S3 C30 C31 -19.9(4) . . . . ?
O7 S3 C30 C35 161.6(3) . . . . ?
O8 S3 O6 C29 -42.9(3) . . . . ?
O8 S3 C30 C31 -152.7(3) . . . . ?
O8 S3 C30 C35 28.7(3) . . . . ?
O9 C11 C12 C13 178.4(2) . . . . ?
O9 C11 C12 C15 -2.5(3) . . . . ?
O9 C36 C37 O10 75.1(3) . . . . ?
O10 S4 C38 C39 -76.8(3) . . . . ?
O10 S4 C38 C43 109.4(3) . . . . ?
O11 S4 O10 C37 49.2(3) . . . . ?
O11 S4 C38 C39 165.6(3) . . . . ?
O11 S4 C38 C43 -8.2(4) . . . . ?
O12 S4 O10 C37 177.6(3) . . . . ?
O12 S4 C38 C39 34.6(4) . . . . ?
O12 S4 C38 C43 -139.1(3) . . . . ?
O13 C45 C46 O14 59.4(3) . . . . ?
O14 S5 C47 C48 -14.3(3) . . . . ?
O14 S5 C47 C52 168.8(2) . . . . ?
O15 S5 O14 C46 31.3(2) . . . . ?
O15 S5 C47 C48 -131.2(3) . . . . ?
O15 S5 C47 C52 51.9(3) . . . . ?
O16 S5 O14 C46 160.2(2) . . . . ?
O16 S5 C47 C48 97.3(3) . . . . ?
O16 S5 C47 C52 -79.6(3) . . . . ?
O17 C54 C55 O18 72.5(3) . . . . ?
O18 S6 C56 C57 132.5(3) . . . . ?
O18 S6 C56 C61 -53.4(3) . . . . ?
O19 S6 O18 C55 45.6(3) . . . . ?
O19 S6 C56 C57 15.6(4) . . . . ?
O19 S6 C56 C61 -170.3(3) . . . . ?
O20 S6 O18 C55 174.0(2) . . . . ?
O20 S6 C56 C57 -116.6(4) . . . . ?
O20 S6 C56 C61 57.5(3) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C1 C2 C7 O5 -0.2(3) . . . . ?
C1 C2 C7 C6 179.9(2) . . . . ?
C2 C1 C2 C3 94.7(2) 2_656 . . . ?
C2 C1 C2 C7 -84.6(2) 2_656 . . . ?
C2 C3 C4 O1 177.7(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C2 C7 O5 -179.6(2) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C8 178.2(2) . . . . ?
C4 O1 C19 C20 161.2(7) . . . . ?
C4 O1 C19 C20A 168.4(8) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C4 C5 C8 C9 -91.5(3) . . . . ?
C5 C6 C7 O5 179.0(2) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
C5 C8 C9 C10 87.5(3) . . . . ?
C5 C8 C9 C14 -89.4(3) . . . . ?
C6 C5 C8 C9 86.3(3) . . . . ?
C7 O5 C28 C29 175.8(3) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
C8 C5 C6 C7 -177.2(2) . . . . ?
C8 C9 C10 C11 -176.2(2) . . . . ?
C8 C9 C14 O13 -2.0(3) . . . . ?
C8 C9 C14 C13 176.0(2) . . . . ?
C9 C10 C11 O9 -179.4(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C9 C14 O13 -178.9(2) . . . . ?
C10 C9 C14 C13 -1.0(3) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C10 C11 C12 C15 177.5(2) . . . . ?
C11 O9 C36 C37 172.6(2) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C11 C12 C15 C16 -93.8(3) . . . . ?
C12 C13 C14 O13 177.7(2) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C12 C15 C16 C17 92.0(3) . . . . ?
C12 C15 C16 C18 -87.6(3) . . . . ?
C13 C12 C15 C16 85.3(3) . . . . ?
C14 O13 C45 C46 65.0(3) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
C15 C12 C13 C14 -177.8(2) . . . . ?
C15 C16 C17 C18 -179.7(2) . . . 2_656 ?
C15 C16 C18 O17 -3.6(4) . . . . ?
C15 C16 C18 C17 177.4(2) . . . 2_656 ?
C17 C16 C18 O17 176.9(2) . . . . ?
C17 C16 C18 C17 -2.2(3) . . . 2_656 ?
C18 O17 C54 C55 164.7(3) . . . . ?
C18 C16 C17 C18 -0.1(3) . . . 2_656 ?
C19 O1 C4 C3 28.1(4) . . . . ?
C19 O1 C4 C5 -153.2(3) . . . . ?
C19 C20 O2A S1A 179.5(6) . . . . ?
C19 C20 O2A C20A -71(4) . . . . ?
C19 C20 O2B C20A 81(3) . . . . ?
C19 C20 O2B S1B -166.9(5) . . . . ?
C19 C20A O2B C20 -76(3) . . . . ?
C19 C20A O2B S1B -151.6(7) . . . . ?
C20 C19 C20A O2A -129(6) . . . . ?
C20 C19 C20A O2B 96(5) . . . . ?
C20 O2A C20A C19 92(5) . . . . ?
C20 O2A C20A O2B -133(5) . . . . ?
C21 C33 C34 C35 178.5(4) . . . . ?
C28 O5 C7 C2 -167.1(2) . . . . ?
C28 O5 C7 C6 12.8(4) . . . . ?
C30 S3 O6 C29 73.6(3) . . . . ?
C30 C31 C32 C33 1.2(8) . . . . ?
C31 C30 C35 C34 -0.6(6) . . . . ?
C31 C32 C33 C21 -179.2(5) . . . . ?
C31 C32 C33 C34 -1.4(8) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C30 0.4(6) . . . . ?
C35 C30 C31 C32 -0.2(7) . . . . ?
C36 O9 C11 C10 13.2(4) . . . . ?
C36 O9 C11 C12 -166.8(2) . . . . ?
C38 S4 O10 C37 -67.7(3) . . . . ?
C38 C39 C40 C41 2.5(8) . . . . ?
C39 C38 C43 C42 0.1(6) . . . . ?
C39 C40 C41 C42 -4.7(8) . . . . ?
C39 C40 C41 C44 175.2(6) . . . . ?
C40 C41 C42 C43 4.7(7) . . . . ?
C41 C42 C43 C38 -2.4(7) . . . . ?
C43 C38 C39 C40 -0.2(6) . . . . ?
C44 C41 C42 C43 -175.2(5) . . . . ?
C45 O13 C14 C9 -154.6(2) . . . . ?
C45 O13 C14 C13 27.5(4) . . . . ?
C47 S5 O14 C46 -85.0(2) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C48 C47 C52 C51 2.1(5) . . . . ?
C48 C49 C50 C51 3.6(6) . . . . ?
C48 C49 C50 C53 -177.8(4) . . . . ?
C49 C50 C51 C52 -3.4(6) . . . . ?
C50 C51 C52 C47 0.7(6) . . . . ?
C52 C47 C48 C49 -2.0(5) . . . . ?
C53 C50 C51 C52 178.0(4) . . . . ?
C54 O17 C18 C16 -170.3(2) . . . . ?
C54 O17 C18 C17 8.8(4) . . . 2_656 ?
C56 S6 O18 C55 -71.6(3) . . . . ?
C56 C57 C58 C59 0.5(9) . . . . ?
C57 C56 C61 C60 0.3(5) . . . . ?
C57 C58 C59 C60 0.0(8) . . . . ?
C57 C58 C59 C62 -178.4(5) . . . . ?
C58 C59 C60 C61 -0.3(6) . . . . ?
C59 C60 C61 C56 0.2(5) . . . . ?
C61 C56 C57 C58 -0.6(7) . . . . ?
C62 C59 C60 C61 178.1(4) . . . . ?
S1A O2A C20A C19 169.2(8) . . . . ?
S1A O2A C20A O2B -55.8(14) . . . . ?
S1A O4A S1B O2B 1.1(11) . . . . ?
S1A O4A S1B O3B 123.2(10) . . . . ?
S1A O4A S1B O4B -107.9(10) . . . . ?
S1A O4A S1B C21B 105.5(12) . . . . ?
S1A O4A C21B S1B -133.6(6) . . . . ?
S1A O4A C21B C22B 68.5(9) . . . . ?
S1A O4A C21B C26B -28(4) . . . . ?
S1A O4A C22B C21B -110.9(8) . . . . ?
S1A O4A C22B C23B -56(4) . . . . ?
S1A C21A C22A C23A 174.4(7) . . . . ?
S1A C21A C26A C25A -174.0(9) . . . . ?
S1A C21B C22B O4A 52.6(7) . . . . ?
S1A C21B C22B C23B -106.2(15) . . . . ?
S1A C21B C26B C25B 69(3) . . . . ?
S1A C22B C23B C24B -86.2(16) . . . . ?
O2A C20 O2B C20A -24(3) . . . . ?
O2A C20 O2B S1B 88.5(6) . . . . ?
O2A S1A O4A S1B 9.4(11) . . . . ?
O2A S1A O4A C21B 106.4(9) . . . . ?
O2A S1A O4A C22B 174.6(6) . . . . ?
O2A S1A C21A C22A 90.5(8) . . . . ?
O2A S1A C21A C26A -85.8(9) . . . . ?
O2A S1A C22B O4A -13.1(15) . . . . ?
O2A S1A C22B C21B 28.8(15) . . . . ?
O2A S1A C22B C23B 147.4(11) . . . . ?
O2A C20A O2B C20 146(4) . . . . ?
O2A C20A O2B S1B 71.0(13) . . . . ?
O3A S1A O2A C20 162.1(8) . . . . ?
O3A S1A O2A C20A 148.6(13) . . . . ?
O3A S1A O4A S1B -109.1(10) . . . . ?
O3A S1A O4A C21B -12.1(10) . . . . ?
O3A S1A O4A C22B 56.1(8) . . . . ?
O3A S1A C21A C22A -159.1(7) . . . . ?
O3A S1A C21A C26A 24.6(10) . . . . ?
O3A S1A C22B O4A -134.3(8) . . . . ?
O3A S1A C22B C21B -92.4(7) . . . . ?
O3A S1A C22B C23B 26.2(10) . . . . ?
O4A S1A O2A C20 33.4(9) . . . . ?
O4A S1A O2A C20A 19.8(13) . . . . ?
O4A S1A C21A C22A -24.8(9) . . . . ?
O4A S1A C21A C26A 158.9(9) . . . . ?
O4A S1A C22B C21B 41.9(6) . . . . ?
O4A S1A C22B C23B 160.4(13) . . . . ?
O4A S1B O2B C20 -53.1(8) . . . . ?
O4A S1B O2B C20A -36.9(10) . . . . ?
O4A S1B C21B S1A -30.8(5) . . . . ?
O4A S1B C21B C22B 22.0(8) . . . . ?
O4A S1B C21B C26B -154.0(18) . . . . ?
O4A C21B C22B S1A -52.6(7) . . . . ?
O4A C21B C22B C23B -158.8(17) . . . . ?
O4A C21B C26B C25B 91(4) . . . . ?
O4A C22B C23B C24B -39(5) . . . . ?
C21A S1A O2A C20 -82.5(8) . . . . ?
C21A S1A O2A C20A -96.0(13) . . . . ?
C21A S1A O4A S1B 121.9(9) . . . . ?
C21A S1A O4A C21B -141.0(8) . . . . ?
C21A S1A O4A C22B -72.8(8) . . . . ?
C21A S1A C22B O4A 115.4(7) . . . . ?
C21A S1A C22B C21B 157.2(6) . . . . ?
C21A S1A C22B C23B -84.2(9) . . . . ?
C21A C22A C23A C24A 2.9(14) . . . . ?
C22A C21A C26A C25A 9.5(15) . . . . ?
C22A C23A C24A C25A 2.8(15) . . . . ?
C22A C23A C24A C27A 178.5(10) . . . . ?
C23A C24A C25A C26A -2.3(17) . . . . ?
C24A C25A C26A C21A -4.0(18) . . . . ?
C26A C21A C22A C23A -9.2(13) . . . . ?
C27A C24A C25A C26A -178.2(11) . . . . ?
C20A C19 C20 O2A 33(4) . . . . ?
C20A C19 C20 O2B -61(4) . . . . ?
S1B O4A C21B S1A 133.6(6) . . . . ?
S1B O4A C21B C22B -157.9(8) . . . . ?
S1B O4A C21B C26B 105(3) . . . . ?
S1B O4A C22B S1A 158.5(18) . . . . ?
S1B O4A C22B C21B 47.7(17) . . . . ?
S1B O4A C22B C23B 103(4) . . . . ?
S1B C21B C22B S1A -74.5(8) . . . . ?
S1B C21B C22B O4A -21.9(8) . . . . ?
S1B C21B C22B C23B 179.3(11) . . . . ?
S1B C21B C26B C25B -177.5(19) . . . . ?
O2B C20 O2A S1A -71.1(6) . . . . ?
O2B C20 O2A C20A 38(4) . . . . ?
O2B S1B C21B S1A 50.6(5) . . . . ?
O2B S1B C21B O4A 81.3(7) . . . . ?
O2B S1B C21B C22B 103.4(10) . . . . ?
O2B S1B C21B C26B -72.7(15) . . . . ?
O3B S1B O2B C20 159.0(7) . . . . ?
O3B S1B O2B C20A 175.2(10) . . . . ?
O3B S1B C21B S1A 160.5(4) . . . . ?
O3B S1B C21B O4A -168.7(7) . . . . ?
O3B S1B C21B C22B -146.7(10) . . . . ?
O3B S1B C21B C26B 37.3(16) . . . . ?
O4B S1B O2B C20 29.9(8) . . . . ?
O4B S1B O2B C20A 46.1(10) . . . . ?
O4B S1B C21B S1A -66.3(5) . . . . ?
O4B S1B C21B O4A -35.5(8) . . . . ?
O4B S1B C21B C22B -13.4(11) . . . . ?
O4B S1B C21B C26B 170.5(15) . . . . ?
C21B S1A O2A C20 65.5(8) . . . . ?
C21B S1A O2A C20A 52.0(13) . . . . ?
C21B S1A O4A S1B -97.1(11) . . . . ?
C21B S1A O4A C22B 68.2(10) . . . . ?
C21B S1A C21A C22A -49.8(9) . . . . ?
C21B S1A C21A C26A 133.9(8) . . . . ?
C21B S1A C22B O4A -41.9(6) . . . . ?
C21B S1A C22B C23B 118.5(12) . . . . ?
C21B O4A S1B O2B -104.4(7) . . . . ?
C21B O4A S1B O3B 17.6(11) . . . . ?
C21B O4A S1B O4B 146.6(8) . . . . ?
C21B O4A C22B S1A 110.9(8) . . . . ?
C21B O4A C22B C23B 55(4) . . . . ?
C21B S1B O2B C20 -87.2(7) . . . . ?
C21B S1B O2B C20A -71.0(10) . . . . ?
C21B C22B C23B C24B 3(2) . . . . ?
C22B S1A O2A C20 43.7(15) . . . . ?
C22B S1A O2A C20A 30.2(19) . . . . ?
C22B S1A O4A S1B -165.2(14) . . . . ?
C22B S1A O4A C21B -68.2(10) . . . . ?
C22B S1A C21A C22A -70.9(8) . . . . ?
C22B S1A C21A C26A 112.8(9) . . . . ?
C22B O4A S1B O2B -149.9(17) . . . . ?
C22B O4A S1B O3B -28(2) . . . . ?
C22B O4A S1B O4B 101.1(18) . . . . ?
C22B O4A S1B C21B -45.5(17) . . . . ?
C22B O4A C21B S1A -68.5(9) . . . . ?
C22B O4A C21B S1B 157.9(8) . . . . ?
C22B O4A C21B C26B -97(3) . . . . ?
C22B C21B C26B C25B 6(3) . . . . ?
C22B C23B C24B C25B -3(2) . . . . ?
C22B C23B C24B C27B 179.4(15) . . . . ?
C23B C24B C25B C26B 5(4) . . . . ?
C24B C25B C26B C21B -7(4) . . . . ?
C26B C21B C22B S1A 101.7(15) . . . . ?
C26B C21B C22B O4A 154.3(17) . . . . ?
C26B C21B C22B C23B -4(2) . . . . ?
C27B C24B C25B C26B -177(2) . . . . ?
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 0.500 0.000 287.2 70.0 '1.7 THF'
2 0.000 0.500 0.500 287.2 70.0 '1.7 THF'
3 0.500 0.000 0.500 287.2 70.0 '1.7 THF'
4 0.500 0.000 1.000 287.2 70.0 '1.7 THF'
