#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:07:14 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300582 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/41/1574193.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_1574193
loop_
_publ_author_name
'Zhang, Ruiying'
'Chen, Xinyu'
'Zhu, Lingyun'
'Huang, Yanxia'
'Zhai, Zi'ang'
'Wang, Qiang'
'Wang, Lingding'
'Wang, Taosong'
'Wang, Wei-Zhen'
'Ye, Ke-Yin'
'Li, Yuanming'
_publ_section_title
;
 Thiophene-backbone arcuate graphene nanoribbons: shotgun synthesis and
 length dependent properties
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7366
_journal_page_last               7373
_journal_paper_doi               10.1039/D4SC08353A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C82 H78 S2'
_chemical_formula_sum            'C82 H78 S2'
_chemical_formula_weight         1127.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3995(2)
_cell_length_b                   16.4712(2)
_cell_length_c                   40.5773(5)
_cell_measurement_reflns_used    28267
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      56.2000
_cell_measurement_theta_min      1.9500
_cell_volume                     6948.36(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  16.00   0.38    0.60    --   -0.55  48.00 129.00  100
  2  ω    -75.00 -25.98   0.38    0.60    --   -0.55 -48.00 -18.00  129
  3  ω     56.00 141.88   0.38    2.30    --   68.70  48.00 129.00  226
  4  ω     -6.00  51.00   0.38    2.30    --   68.70 -48.00 -18.00  150
  5  ω   -138.00 -46.80   0.38    2.30    --  -69.79 -48.00 -18.00  240
  6  ω    -62.00 -34.64   0.38    2.30    --  -69.79  48.00 129.00   72
  7  ω      1.00  32.16   0.38    0.60    --   -0.55 -99.00   0.00   82
  8  ω     -1.00  25.22   0.38    0.60    --   -0.55 -99.00-150.00   69
  9  ω     23.00  73.16   0.38    0.60    --   -0.55  48.00 129.00  132
 10  ω     91.00 138.88   0.38    2.30    --   68.70  57.00-150.00  126
 11  ω     20.00  96.00   0.38    2.30    --   68.70-125.00-120.00  200
 12  ω     20.00  94.86   0.38    2.30    --   68.70-125.00   0.00  197
 13  ω     48.00  74.22   0.38    2.30    --   68.70-125.00 -90.00   69
 14  ω     35.00 105.30   0.38    2.30    --   68.70 -99.00  30.00  185
 15  ω   -133.00 -90.06   0.38    2.30    --  -69.79 -99.00  60.00  113
 16  ω   -141.00 -93.88   0.38    2.30    --  -69.79 -99.00 120.00  124
 17  ω   -136.00 -79.00   0.38    2.30    --  -69.79-125.00 -60.00  150
 18  ω   -139.00-107.08   0.38    2.30    --  -69.79 -99.00  90.00   84
 19  ω    -98.00   1.18   0.38    2.30    --  -69.79  77.00 120.00  261
 20  ω    -98.00 -36.82   0.38    2.30    --  -69.79 125.00-120.00  161
 21  ω   -109.00 -31.86   0.38    2.30    --  -69.79 125.00 120.00  203
 22  ω    -73.00   1.86   0.38    2.30    --  -69.79  77.00 -90.00  197
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125036000
_diffrn_orient_matrix_UB_12      -0.0763235000
_diffrn_orient_matrix_UB_13      -0.0110127000
_diffrn_orient_matrix_UB_21      0.1104135000
_diffrn_orient_matrix_UB_22      0.0073506000
_diffrn_orient_matrix_UB_23      -0.0160060000
_diffrn_orient_matrix_UB_31      0.0651964000
_diffrn_orient_matrix_UB_32      -0.0270023000
_diffrn_orient_matrix_UB_33      0.0266941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            68565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.930
_diffrn_reflns_theta_max         52.930
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12265
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0791
_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)+(0.1079P)²+18.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10471
_reflns_number_total             12265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08353a2.cif
_cod_data_source_block           AR-11
_cod_depositor_comments
'Adding full bibliography for 1574192--1574193.cif.'
_cod_database_code               1574193
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHSO
_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   0.994
_shelx_estimated_absorpt_t_min   0.981
_reflns_odcompleteness_completeness 96.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C025, C02G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C02C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02D) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00H(H00H), C00K(H00K), C00O(H00O), C00T(H00T), C00X(H00X),
 C00Z(H00Z), C010(H010), C012(H012), C015(H015), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G), C01I(H01I),
 C01L(H01L), C01N(H01N), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V)
4.b Idealised Me refined as rotating group:
 C01U(H01E,H01H,H01J), C01X(H01K,H01M,H01O), C01Z(H01P,H01T,H01U), C020(H02A,
 H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C023(H02J,H02K,H02L),
 C024(H02M,H02N,H02O), C026(H02P,H02Q,H02R), C027(H02S,H02T,H02U), C028(H02V,
 H02W,H02X), C029(H02Y,H,HA), C02A(H02Z,HB,HC), C02B(H02,HD,HE), C02C(H1,HF,HG),
  C02D(H2,HH,HI), C02F(H3,HJ,HK), C02G(H4,HL,HM)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 6.688
_oxdiff_exptl_absorpt_empirical_full_min 0.266
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S001 S 0.93534(7) 0.58012(5) 0.43536(2) 0.01704(19) Uani 1 1 d . . . . .
S002 S 0.25755(7) 0.41284(5) 0.64832(2) 0.01755(19) Uani 1 1 d . . . . .
C006 C 1.1093(3) 0.61075(19) 0.38628(8) 0.0173(7) Uani 1 1 d . . . . .
C007 C 0.7786(3) 0.35523(19) 0.51544(8) 0.0170(7) Uani 1 1 d . . . . .
C008 C 0.5939(3) 0.3860(2) 0.55121(8) 0.0170(7) Uani 1 1 d . . . . .
C009 C 0.7236(3) 0.26617(19) 0.56116(8) 0.0173(7) Uani 1 1 d . . . . .
H009 H 0.745294 0.220504 0.574482 0.021 Uiso 1 1 calc R U . . .
C00A C 1.0249(3) 0.4327(2) 0.43731(8) 0.0172(7) Uani 1 1 d . . . . .
C00B C 0.6124(3) 0.31278(19) 0.56892(8) 0.0164(7) Uani 1 1 d . . . . .
C00C C 1.1062(3) 0.47731(19) 0.41485(8) 0.0174(7) Uani 1 1 d . . . . .
C00D C 0.6833(3) 0.40983(19) 0.52631(8) 0.0163(7) Uani 1 1 d . . . . .
C00E C 0.4704(3) 0.21546(19) 0.64603(8) 0.0163(6) Uani 1 1 d . . . . .
C00F C 1.2296(3) 0.45722(19) 0.40068(8) 0.0178(7) Uani 1 1 d . . . . .
C00G C 0.9227(3) 0.31865(19) 0.46684(8) 0.0170(7) Uani 1 1 d . . . . .
C00H C 0.7990(3) 0.28467(19) 0.53561(8) 0.0162(6) Uani 1 1 d . . . . .
H00H H 0.868459 0.249496 0.530795 0.019 Uiso 1 1 calc R U . . .
C00I C 0.9372(3) 0.48307(18) 0.45190(8) 0.0158(6) Uani 1 1 d . . . . .
C00J C 0.8540(3) 0.37670(19) 0.48760(8) 0.0168(7) Uani 1 1 d . . . . .
C00K C 1.3048(3) 0.39160(19) 0.41263(8) 0.0191(7) Uani 1 1 d . . . . .
H00K H 1.271482 0.358403 0.429550 0.023 Uiso 1 1 calc R U . . .
C00L C 0.2577(3) 0.36677(19) 0.68680(8) 0.0172(7) Uani 1 1 d . . . . .
C00M C 0.1714(3) 0.3897(2) 0.71210(8) 0.0201(7) Uani 1 1 d . . . . .
C00N C 1.2818(3) 0.5096(2) 0.37669(8) 0.0177(7) Uani 1 1 d . . . . .
C00O C 0.4886(3) 0.4369(2) 0.55813(8) 0.0185(7) Uani 1 1 d . . . . .
H00O H 0.471194 0.482792 0.544541 0.022 Uiso 1 1 calc R U . . .
C00P C 1.2189(3) 0.58726(19) 0.36883(8) 0.0176(7) Uani 1 1 d . . . . .
C00Q C 0.5276(3) 0.21839(19) 0.61446(8) 0.0167(7) Uani 1 1 d . . . . .
C00R C 0.3470(3) 0.30456(18) 0.68964(8) 0.0168(7) Uani 1 1 d . . . . .
C00S C 1.0055(3) 0.34594(19) 0.44183(8) 0.0173(7) Uani 1 1 d . . . . .
C00T C 0.0755(3) 0.4487(2) 0.70709(9) 0.0207(7) Uani 1 1 d . . . . .
H00T H 0.070253 0.476196 0.686513 0.025 Uiso 1 1 calc R U . . .
C00U C 0.3743(3) 0.27298(19) 0.72279(8) 0.0185(7) Uani 1 1 d . . . . .
C00V C 1.0595(3) 0.5553(2) 0.40987(8) 0.0174(7) Uani 1 1 d . . . . .
C00W C 0.4357(3) 0.35238(18) 0.60423(8) 0.0157(6) Uani 1 1 d . . . . .
C00X C 1.2672(3) 0.6438(2) 0.34625(8) 0.0208(7) Uani 1 1 d . . . . .
H00X H 1.340765 0.630095 0.333985 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.3728(3) 0.34497(18) 0.63491(8) 0.0162(7) Uani 1 1 d . . . . .
C00Z C 0.6820(3) 0.49048(19) 0.51364(8) 0.0179(7) Uani 1 1 d . . . . .
H00Z H 0.620145 0.528136 0.521209 0.021 Uiso 1 1 calc R U . . .
C010 C 0.8937(3) 0.2346(2) 0.46731(8) 0.0211(7) Uani 1 1 d . . . . .
H010 H 0.841408 0.213877 0.484226 0.025 Uiso 1 1 calc R U . . .
C011 C 0.8524(3) 0.45824(19) 0.47702(8) 0.0170(7) Uani 1 1 d . . . . .
C012 C 0.9391(3) 0.1826(2) 0.44406(9) 0.0223(7) Uani 1 1 d . . . . .
H012 H 0.918170 0.126556 0.445444 0.027 Uiso 1 1 calc R U . . .
C013 C 0.1830(3) 0.3480(2) 0.74248(8) 0.0222(7) Uani 1 1 d . . . . .
C014 C 0.2898(3) 0.29279(19) 0.74827(8) 0.0204(7) Uani 1 1 d . . . . .
C015 C 0.4894(3) 0.2310(2) 0.73065(8) 0.0211(7) Uani 1 1 d . . . . .
H015 H 0.548272 0.220687 0.713609 0.025 Uiso 1 1 calc R U . . .
C016 C 0.4050(3) 0.28719(19) 0.65836(8) 0.0164(7) Uani 1 1 d . . . . .
C017 C 1.1020(3) 0.7428(2) 0.35904(8) 0.0198(7) Uani 1 1 d . . . . .
C018 C 0.4123(3) 0.4212(2) 0.58379(8) 0.0186(7) Uani 1 1 d . . . . .
H018 H 0.342527 0.456375 0.588238 0.022 Uiso 1 1 calc R U . . .
C019 C 1.4250(3) 0.3737(2) 0.40068(9) 0.0220(7) Uani 1 1 d . . . . .
C01A C 1.0479(3) 0.2912(2) 0.41811(8) 0.0182(7) Uani 1 1 d . . . . .
H01A H 1.101122 0.310735 0.401158 0.022 Uiso 1 1 calc R U . . .
C01B C 0.7673(3) 0.51421(19) 0.49103(8) 0.0180(7) Uani 1 1 d . . . . .
H01B H 0.770001 0.569550 0.484486 0.022 Uiso 1 1 calc R U . . .
C01C C 0.5681(3) 0.1440(2) 0.60129(8) 0.0192(7) Uani 1 1 d . . . . .
H01C H 0.604329 0.143678 0.580033 0.023 Uiso 1 1 calc R U . . .
C01D C 1.3993(3) 0.4875(2) 0.36302(8) 0.0212(7) Uani 1 1 d . . . . .
H01D H 1.432494 0.518996 0.345573 0.025 Uiso 1 1 calc R U . . .
C01E C 0.5274(3) 0.29415(19) 0.59561(8) 0.0159(6) Uani 1 1 d . . . . .
C01F C 1.2102(3) 0.7187(2) 0.34154(9) 0.0220(7) Uani 1 1 d . . . . .
H01F H 1.245214 0.755035 0.325964 0.026 Uiso 1 1 calc R U . . .
C01G C 1.0533(3) 0.68726(19) 0.38095(8) 0.0191(7) Uani 1 1 d . . . . .
H01G H 0.979087 0.701397 0.392862 0.023 Uiso 1 1 calc R U . . .
C01H C 0.5018(3) 0.0681(2) 0.64907(9) 0.0214(7) Uani 1 1 d . . . . .
C01I C 0.5574(3) 0.0719(2) 0.61785(9) 0.0209(7) Uani 1 1 d . . . . .
H01I H 0.588142 0.023458 0.608046 0.025 Uiso 1 1 calc R U . . .
C01J C 1.0390(3) 0.8267(2) 0.35540(9) 0.0220(7) Uani 1 1 d . . . . .
C01K C 0.5198(4) 0.2042(2) 0.76231(9) 0.0266(8) Uani 1 1 d . . . . .
C01L C 1.4679(3) 0.4206(2) 0.37446(8) 0.0217(7) Uani 1 1 d . . . . .
H01L H 1.545927 0.406373 0.364231 0.026 Uiso 1 1 calc R U . . .
C01M C 1.0151(3) 0.2093(2) 0.41835(8) 0.0192(7) Uani 1 1 d . . . . .
C01N C 0.4594(3) 0.14026(19) 0.66232(8) 0.0178(7) Uani 1 1 d . . . . .
H01N H 0.421124 0.139184 0.683331 0.021 Uiso 1 1 calc R U . . .
C01O C -0.0111(3) 0.4683(2) 0.73087(9) 0.0238(8) Uani 1 1 d . . . . .
C01P C 1.0525(3) 0.1509(2) 0.39096(9) 0.0228(7) Uani 1 1 d . . . . .
C01Q C 0.0901(4) 0.3658(2) 0.76623(9) 0.0291(8) Uani 1 1 d . . . . .
H01Q H 0.092045 0.337300 0.786589 0.035 Uiso 1 1 calc R U . . .
C01R C 0.4282(4) 0.2180(2) 0.78667(9) 0.0272(8) Uani 1 1 d . . . . .
H01R H 0.442460 0.196496 0.808174 0.033 Uiso 1 1 calc R U . . .
C01S C 0.3192(4) 0.2619(2) 0.77988(9) 0.0247(8) Uani 1 1 d . . . . .
H01S H 0.261165 0.271842 0.797131 0.030 Uiso 1 1 calc R U . . .
C01T C -0.1164(3) 0.5327(2) 0.72621(9) 0.0282(8) Uani 1 1 d . . . . .
C01U C 1.1405(4) 0.0841(2) 0.40564(9) 0.0264(8) Uani 1 1 d . . . . .
H01E H 1.219136 0.108860 0.414925 0.040 Uiso 1 1 calc R U . . .
H01H H 1.162981 0.045684 0.388278 0.040 Uiso 1 1 calc R U . . .
H01J H 1.095450 0.055376 0.423063 0.040 Uiso 1 1 calc R U . . .
C01V C -0.0029(4) 0.4234(2) 0.76044(9) 0.0305(9) Uani 1 1 d . . . . .
H01V H -0.064022 0.433537 0.776959 0.037 Uiso 1 1 calc R U . . .
C01W C 1.5077(3) 0.3059(2) 0.41664(9) 0.0251(8) Uani 1 1 d . . . . .
C01X C 1.1111(4) 0.8821(2) 0.33185(10) 0.0283(8) Uani 1 1 d . . . . .
H01K H 1.200456 0.888156 0.339701 0.042 Uiso 1 1 calc R U . . .
H01M H 1.069515 0.935471 0.331037 0.042 Uiso 1 1 calc R U . . .
H01O H 1.109419 0.858101 0.309742 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.4826(4) -0.0138(2) 0.66612(10) 0.0290(8) Uani 1 1 d . . . . .
C01Z C 1.1222(4) 0.1934(2) 0.36287(9) 0.0282(8) Uani 1 1 d . . . . .
H01P H 1.066333 0.235394 0.353164 0.042 Uiso 1 1 calc R U . . .
H01T H 1.143373 0.153454 0.345946 0.042 Uiso 1 1 calc R U . . .
H01U H 1.201558 0.218416 0.371579 0.042 Uiso 1 1 calc R U . . .
C020 C 0.9001(3) 0.8161(2) 0.34233(10) 0.0293(8) Uani 1 1 d . . . . .
H02A H 0.900699 0.791090 0.320421 0.044 Uiso 1 1 calc R U . . .
H02B H 0.858132 0.869301 0.340848 0.044 Uiso 1 1 calc R U . . .
H02C H 0.852844 0.781192 0.357380 0.044 Uiso 1 1 calc R U . . .
C021 C -0.1025(4) 0.5804(3) 0.69415(10) 0.0343(9) Uani 1 1 d . . . . .
H02D H -0.019609 0.608812 0.694545 0.051 Uiso 1 1 calc R U . . .
H02E H -0.172375 0.620105 0.691975 0.051 Uiso 1 1 calc R U . . .
H02F H -0.106461 0.542931 0.675405 0.051 Uiso 1 1 calc R U . . .
C022 C 1.0377(4) 0.8692(2) 0.38916(9) 0.0286(8) Uani 1 1 d . . . . .
H02G H 1.001552 0.832442 0.405505 0.043 Uiso 1 1 calc R U . . .
H02H H 0.984926 0.918405 0.387517 0.043 Uiso 1 1 calc R U . . .
H02I H 1.125766 0.883848 0.395954 0.043 Uiso 1 1 calc R U . . .
C023 C 0.9300(4) 0.1115(2) 0.37603(10) 0.0319(9) Uani 1 1 d . . . . .
H02J H 0.883613 0.083376 0.393389 0.048 Uiso 1 1 calc R U . . .
H02K H 0.953724 0.072415 0.359015 0.048 Uiso 1 1 calc R U . . .
H02L H 0.874618 0.153595 0.366171 0.048 Uiso 1 1 calc R U . . .
C024 C -0.1109(4) 0.5932(3) 0.75499(10) 0.0340(9) Uani 1 1 d . . . . .
H02M H -0.030302 0.623918 0.754434 0.051 Uiso 1 1 calc R U . . .
H02N H -0.114954 0.563494 0.775874 0.051 Uiso 1 1 calc R U . . .
H02O H -0.183861 0.630630 0.753043 0.051 Uiso 1 1 calc R U . . .
C025 C 0.6476(4) 0.1636(3) 0.77133(10) 0.0405(10) Uani 1 1 d . U . . .
C026 C 1.5370(4) 0.3266(2) 0.45284(9) 0.0314(9) Uani 1 1 d . . . . .
H02P H 1.589923 0.283560 0.462885 0.047 Uiso 1 1 calc R U . . .
H02Q H 1.456287 0.331351 0.464634 0.047 Uiso 1 1 calc R U . . .
H02R H 1.583695 0.378262 0.454176 0.047 Uiso 1 1 calc R U . . .
C027 C -0.2477(4) 0.4908(3) 0.72540(11) 0.0390(10) Uani 1 1 d . . . . .
H02S H -0.315753 0.531732 0.723194 0.058 Uiso 1 1 calc R U . . .
H02T H -0.258368 0.460302 0.745894 0.058 Uiso 1 1 calc R U . . .
H02U H -0.253112 0.453471 0.706610 0.058 Uiso 1 1 calc R U . . .
C028 C 1.6356(4) 0.2935(3) 0.39993(12) 0.0454(11) Uani 1 1 d . . . . .
H02V H 1.685810 0.343808 0.401224 0.068 Uiso 1 1 calc R U . . .
H02W H 1.619887 0.279002 0.376752 0.068 Uiso 1 1 calc R U . . .
H02X H 1.683562 0.249731 0.411048 0.068 Uiso 1 1 calc R U . . .
C029 C 1.4338(4) 0.2255(2) 0.41538(12) 0.0425(11) Uani 1 1 d . . . . .
H02Y H 1.484708 0.183332 0.426665 0.064 Uiso 1 1 calc R U . . .
H H 1.417971 0.209767 0.392352 0.064 Uiso 1 1 calc R U . . .
HA H 1.351547 0.232058 0.426330 0.064 Uiso 1 1 calc R U . . .
C02A C 0.4165(7) -0.0075(3) 0.69756(16) 0.0733(19) Uani 1 1 d . . . . .
H02Z H 0.405079 -0.061841 0.706857 0.110 Uiso 1 1 calc R U . . .
HB H 0.332175 0.017952 0.693837 0.110 Uiso 1 1 calc R U . . .
HC H 0.468095 0.025685 0.712963 0.110 Uiso 1 1 calc R U . . .
C02B C 0.6122(6) -0.0553(4) 0.67070(17) 0.074(2) Uani 1 1 d . . . . .
H02 H 0.666992 -0.023161 0.685727 0.111 Uiso 1 1 calc R U . . .
HD H 0.653317 -0.060031 0.649318 0.111 Uiso 1 1 calc R U . . .
HE H 0.599842 -0.109611 0.679999 0.111 Uiso 1 1 calc R U . . .
C02C C 0.6194(7) 0.0815(4) 0.78825(17) 0.087(2) Uani 1 1 d . U . . .
H1 H 0.700157 0.057562 0.796514 0.131 Uiso 1 1 calc R U . . .
HF H 0.578121 0.044619 0.772267 0.131 Uiso 1 1 calc R U . . .
HG H 0.561919 0.090495 0.806679 0.131 Uiso 1 1 calc R U . . .
C02D C 0.7285(6) 0.1516(5) 0.74375(15) 0.082(2) Uani 1 1 d . U . . .
H2 H 0.808844 0.125575 0.751193 0.122 Uiso 1 1 calc R U . . .
HH H 0.747641 0.204122 0.733680 0.122 Uiso 1 1 calc R U . . .
HI H 0.684305 0.116721 0.727486 0.122 Uiso 1 1 calc R U . . .
C02F C 0.4021(7) -0.0680(3) 0.64240(17) 0.0727(18) Uani 1 1 d . . . . .
H3 H 0.390887 -0.121651 0.652334 0.109 Uiso 1 1 calc R U . . .
HJ H 0.446701 -0.073634 0.621534 0.109 Uiso 1 1 calc R U . . .
HK H 0.317725 -0.042994 0.638272 0.109 Uiso 1 1 calc R U . . .
C02G C 0.7127(6) 0.2156(5) 0.79861(17) 0.084(2) Uani 1 1 d . U . . .
H4 H 0.652415 0.224110 0.816474 0.126 Uiso 1 1 calc R U . . .
HL H 0.737461 0.268197 0.789449 0.126 Uiso 1 1 calc R U . . .
HM H 0.789429 0.187494 0.807251 0.126 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00V S001 C00I 90.71(16) . . ?
C00L S002 C00Y 90.90(16) . . ?
C00P C006 C00V 118.2(3) . . ?
C01G C006 C00P 120.4(3) . . ?
C01G C006 C00V 121.4(3) . . ?
C00D C007 C00H 115.6(3) . . ?
C00D C007 C00J 119.3(3) . . ?
C00H C007 C00J 124.9(3) . . ?
C00B C008 C00D 120.4(3) . . ?
C00O C008 C00B 120.1(3) . . ?
C00O C008 C00D 119.6(3) . . ?
C00B C009 H009 118.8 . . ?
C00H C009 H009 118.8 . . ?
C00H C009 C00B 122.4(3) . . ?
C00I C00A C00C 111.5(3) . . ?
C00I C00A C00S 116.2(3) . . ?
C00S C00A C00C 131.2(3) . . ?
C008 C00B C009 116.5(3) . . ?
C008 C00B C01E 118.9(3) . . ?
C009 C00B C01E 124.3(3) . . ?
C00A C00C C00F 131.5(3) . . ?
C00V C00C C00A 110.6(3) . . ?
C00V C00C C00F 117.5(3) . . ?
C007 C00D C008 120.9(3) . . ?
C007 C00D C00Z 118.7(3) . . ?
C00Z C00D C008 120.4(3) . . ?
C00Q C00E C016 119.3(3) . . ?
C01N C00E C00Q 119.4(3) . . ?
C01N C00E C016 120.4(3) . . ?
C00K C00F C00C 121.6(3) . . ?
C00K C00F C00N 118.9(3) . . ?
C00N C00F C00C 119.2(3) . . ?
C00S C00G C00J 121.0(3) . . ?
C010 C00G C00J 121.4(3) . . ?
C010 C00G C00S 116.8(3) . . ?
C007 C00H H00H 118.6 . . ?
C009 C00H C007 122.7(3) . . ?
C009 C00H H00H 118.6 . . ?
C00A C00I S001 113.0(2) . . ?
C00A C00I C011 124.3(3) . . ?
C011 C00I S001 122.7(2) . . ?
C007 C00J C00G 125.0(3) . . ?
C011 C00J C007 118.2(3) . . ?
C011 C00J C00G 116.5(3) . . ?
C00F C00K H00K 118.7 . . ?
C019 C00K C00F 122.7(3) . . ?
C019 C00K H00K 118.7 . . ?
C00M C00L S002 122.9(2) . . ?
C00R C00L S002 112.5(3) . . ?
C00R C00L C00M 124.5(3) . . ?
C00T C00M C00L 122.3(3) . . ?
C00T C00M C013 120.5(3) . . ?
C013 C00M C00L 117.1(3) . . ?
C00F C00N C00P 120.2(3) . . ?
C01D C00N C00F 117.8(3) . . ?
C01D C00N C00P 121.9(3) . . ?
C008 C00O H00O 119.6 . . ?
C018 C00O C008 120.8(3) . . ?
C018 C00O H00O 119.6 . . ?
C006 C00P C00N 119.4(3) . . ?
C00X C00P C006 116.8(3) . . ?
C00X C00P C00N 123.6(3) . . ?
C00E C00Q C01E 120.2(3) . . ?
C01C C00Q C00E 116.6(3) . . ?
C01C C00Q C01E 122.8(3) . . ?
C00L C00R C00U 116.9(3) . . ?
C00L C00R C016 111.5(3) . . ?
C016 C00R C00U 131.4(3) . . ?
C00G C00S C00A 119.3(3) . . ?
C01A C00S C00A 119.9(3) . . ?
C01A C00S C00G 119.7(3) . . ?
C00M C00T H00T 118.8 . . ?
C01O C00T C00M 122.4(3) . . ?
C01O C00T H00T 118.8 . . ?
C014 C00U C00R 118.8(3) . . ?
C014 C00U C015 119.2(3) . . ?
C015 C00U C00R 121.7(3) . . ?
C006 C00V S001 122.7(2) . . ?
C00C C00V S001 113.4(3) . . ?
C00C C00V C006 123.9(3) . . ?
C018 C00W C00Y 120.1(3) . . ?
C01E C00W C00Y 119.3(3) . . ?
C01E C00W C018 120.4(3) . . ?
C00P C00X H00X 119.3 . . ?
C01F C00X C00P 121.5(3) . . ?
C01F C00X H00X 119.3 . . ?
C00W C00Y S002 123.6(2) . . ?
C016 C00Y S002 112.6(3) . . ?
C016 C00Y C00W 123.5(3) . . ?
C00D C00Z H00Z 119.5 . . ?
C01B C00Z C00D 121.0(3) . . ?
C01B C00Z H00Z 119.5 . . ?
C00G C010 H010 119.1 . . ?
C012 C010 C00G 121.7(3) . . ?
C012 C010 H010 119.1 . . ?
C00J C011 C00I 119.3(3) . . ?
C01B C011 C00I 120.5(3) . . ?
C01B C011 C00J 120.2(3) . . ?
C010 C012 H012 119.0 . . ?
C010 C012 C01M 122.0(3) . . ?
C01M C012 H012 119.0 . . ?
C00M C013 C014 119.6(3) . . ?
C01Q C013 C00M 116.7(3) . . ?
C01Q C013 C014 123.7(3) . . ?
C00U C014 C013 121.0(3) . . ?
C01S C014 C00U 117.3(3) . . ?
C01S C014 C013 121.5(3) . . ?
C00U C015 H015 118.8 . . ?
C01K C015 C00U 122.5(3) . . ?
C01K C015 H015 118.8 . . ?
C00R C016 C00E 132.0(3) . . ?
C00Y C016 C00E 115.4(3) . . ?
C00Y C016 C00R 111.6(3) . . ?
C01F C017 C01J 123.5(3) . . ?
C01G C017 C01F 116.8(3) . . ?
C01G C017 C01J 119.7(3) . . ?
C00O C018 C00W 120.6(3) . . ?
C00O C018 H018 119.7 . . ?
C00W C018 H018 119.7 . . ?
C00K C019 C01L 117.2(3) . . ?
C00K C019 C01W 120.4(3) . . ?
C01L C019 C01W 122.4(3) . . ?
C00S C01A H01A 118.7 . . ?
C01M C01A C00S 122.6(3) . . ?
C01M C01A H01A 118.7 . . ?
C00Z C01B C011 121.0(3) . . ?
C00Z C01B H01B 119.5 . . ?
C011 C01B H01B 119.5 . . ?
C00Q C01C H01C 118.6 . . ?
C01I C01C C00Q 122.7(3) . . ?
C01I C01C H01C 118.6 . . ?
C00N C01D H01D 119.3 . . ?
C01L C01D C00N 121.3(3) . . ?
C01L C01D H01D 119.3 . . ?
C00B C01E C00Q 125.4(3) . . ?
C00W C01E C00B 118.2(3) . . ?
C00W C01E C00Q 116.4(3) . . ?
C00X C01F C017 122.0(3) . . ?
C00X C01F H01F 119.0 . . ?
C017 C01F H01F 119.0 . . ?
C006 C01G H01G 118.8 . . ?
C017 C01G C006 122.4(3) . . ?
C017 C01G H01G 118.8 . . ?
C01I C01H C01Y 120.5(3) . . ?
C01N C01H C01I 117.0(3) . . ?
C01N C01H C01Y 122.4(3) . . ?
C01C C01I C01H 121.3(3) . . ?
C01C C01I H01I 119.3 . . ?
C01H C01I H01I 119.3 . . ?
C017 C01J C020 109.1(3) . . ?
C017 C01J C022 109.7(3) . . ?
C01X C01J C017 112.5(3) . . ?
C01X C01J C020 108.9(3) . . ?
C01X C01J C022 107.4(3) . . ?
C020 C01J C022 109.2(3) . . ?
C015 C01K C01R 117.1(3) . . ?
C015 C01K C025 122.6(3) . . ?
C01R C01K C025 120.2(3) . . ?
C019 C01L H01L 119.2 . . ?
C01D C01L C019 121.5(3) . . ?
C01D C01L H01L 119.2 . . ?
C012 C01M C01P 120.3(3) . . ?
C01A C01M C012 117.0(3) . . ?
C01A C01M C01P 122.6(3) . . ?
C00E C01N H01N 118.6 . . ?
C01H C01N C00E 122.9(3) . . ?
C01H C01N H01N 118.6 . . ?
C00T C01O C01T 123.6(3) . . ?
C00T C01O C01V 116.7(3) . . ?
C01V C01O C01T 119.7(3) . . ?
C01M C01P C01U 109.1(3) . . ?
C01M C01P C01Z 112.8(3) . . ?
C01M C01P C023 109.2(3) . . ?
C01Z C01P C01U 108.9(3) . . ?
C01Z C01P C023 107.6(3) . . ?
C023 C01P C01U 109.2(3) . . ?
C013 C01Q H01Q 119.4 . . ?
C01V C01Q C013 121.2(4) . . ?
C01V C01Q H01Q 119.4 . . ?
C01K C01R H01R 119.5 . . ?
C01S C01R C01K 121.1(3) . . ?
C01S C01R H01R 119.5 . . ?
C014 C01S H01S 118.8 . . ?
C01R C01S C014 122.4(3) . . ?
C01R C01S H01S 118.8 . . ?
C01O C01T C024 110.0(3) . . ?
C021 C01T C01O 112.2(3) . . ?
C021 C01T C024 108.2(3) . . ?
C021 C01T C027 108.5(3) . . ?
C027 C01T C01O 108.9(3) . . ?
C027 C01T C024 109.0(3) . . ?
C01P C01U H01E 109.5 . . ?
C01P C01U H01H 109.5 . . ?
C01P C01U H01J 109.5 . . ?
H01E C01U H01H 109.5 . . ?
H01E C01U H01J 109.5 . . ?
H01H C01U H01J 109.5 . . ?
C01O C01V H01V 118.8 . . ?
C01Q C01V C01O 122.4(3) . . ?
C01Q C01V H01V 118.8 . . ?
C026 C01W C019 109.7(3) . . ?
C028 C01W C019 113.2(3) . . ?
C028 C01W C026 107.6(3) . . ?
C028 C01W C029 108.2(3) . . ?
C029 C01W C019 109.8(3) . . ?
C029 C01W C026 108.2(3) . . ?
C01J C01X H01K 109.5 . . ?
C01J C01X H01M 109.5 . . ?
C01J C01X H01O 109.5 . . ?
H01K C01X H01M 109.5 . . ?
H01K C01X H01O 109.5 . . ?
H01M C01X H01O 109.5 . . ?
C01H C01Y C02F 107.6(4) . . ?
C02A C01Y C01H 113.5(3) . . ?
C02A C01Y C02B 111.1(4) . . ?
C02A C01Y C02F 109.0(4) . . ?
C02B C01Y C01H 109.0(3) . . ?
C02B C01Y C02F 106.4(5) . . ?
C01P C01Z H01P 109.5 . . ?
C01P C01Z H01T 109.5 . . ?
C01P C01Z H01U 109.5 . . ?
H01P C01Z H01T 109.5 . . ?
H01P C01Z H01U 109.5 . . ?
H01T C01Z H01U 109.5 . . ?
C01J C020 H02A 109.5 . . ?
C01J C020 H02B 109.5 . . ?
C01J C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01T C021 H02D 109.5 . . ?
C01T C021 H02E 109.5 . . ?
C01T C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01J C022 H02G 109.5 . . ?
C01J C022 H02H 109.5 . . ?
C01J C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01P C023 H02J 109.5 . . ?
C01P C023 H02K 109.5 . . ?
C01P C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01T C024 H02M 109.5 . . ?
C01T C024 H02N 109.5 . . ?
C01T C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C01K C025 C02C 108.4(4) . . ?
C01K C025 C02G 107.0(4) . . ?
C02D C025 C01K 113.5(4) . . ?
C02D C025 C02C 110.3(5) . . ?
C02D C025 C02G 112.5(5) . . ?
C02G C025 C02C 104.5(5) . . ?
C01W C026 H02P 109.5 . . ?
C01W C026 H02Q 109.5 . . ?
C01W C026 H02R 109.5 . . ?
H02P C026 H02Q 109.5 . . ?
H02P C026 H02R 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
C01T C027 H02S 109.5 . . ?
C01T C027 H02T 109.5 . . ?
C01T C027 H02U 109.5 . . ?
H02S C027 H02T 109.5 . . ?
H02S C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
C01W C028 H02V 109.5 . . ?
C01W C028 H02W 109.5 . . ?
C01W C028 H02X 109.5 . . ?
H02V C028 H02W 109.5 . . ?
H02V C028 H02X 109.5 . . ?
H02W C028 H02X 109.5 . . ?
C01W C029 H02Y 109.5 . . ?
C01W C029 H 109.5 . . ?
C01W C029 HA 109.5 . . ?
H02Y C029 H 109.5 . . ?
H02Y C029 HA 109.5 . . ?
H C029 HA 109.5 . . ?
C01Y C02A H02Z 109.5 . . ?
C01Y C02A HB 109.5 . . ?
C01Y C02A HC 109.5 . . ?
H02Z C02A HB 109.5 . . ?
H02Z C02A HC 109.5 . . ?
HB C02A HC 109.5 . . ?
C01Y C02B H02 109.5 . . ?
C01Y C02B HD 109.5 . . ?
C01Y C02B HE 109.5 . . ?
H02 C02B HD 109.5 . . ?
H02 C02B HE 109.5 . . ?
HD C02B HE 109.5 . . ?
C025 C02C H1 109.5 . . ?
C025 C02C HF 109.5 . . ?
C025 C02C HG 109.5 . . ?
H1 C02C HF 109.5 . . ?
H1 C02C HG 109.5 . . ?
HF C02C HG 109.5 . . ?
C025 C02D H2 109.5 . . ?
C025 C02D HH 109.5 . . ?
C025 C02D HI 109.5 . . ?
H2 C02D HH 109.5 . . ?
H2 C02D HI 109.5 . . ?
HH C02D HI 109.5 . . ?
C01Y C02F H3 109.5 . . ?
C01Y C02F HJ 109.5 . . ?
C01Y C02F HK 109.5 . . ?
H3 C02F HJ 109.5 . . ?
H3 C02F HK 109.5 . . ?
HJ C02F HK 109.5 . . ?
C025 C02G H4 109.5 . . ?
C025 C02G HL 109.5 . . ?
C025 C02G HM 109.5 . . ?
H4 C02G HL 109.5 . . ?
H4 C02G HM 109.5 . . ?
HL C02G HM 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
S001 C00I 1.734(3) . ?
S001 C00V 1.724(3) . ?
S002 C00L 1.736(3) . ?
S002 C00Y 1.736(3) . ?
C006 C00P 1.411(5) . ?
C006 C00V 1.430(5) . ?
C006 C01G 1.403(5) . ?
C007 C00D 1.417(5) . ?
C007 C00H 1.434(4) . ?
C007 C00J 1.435(5) . ?
C008 C00B 1.415(5) . ?
C008 C00D 1.445(5) . ?
C008 C00O 1.413(5) . ?
C009 H009 0.9500 . ?
C009 C00B 1.430(5) . ?
C009 C00H 1.351(5) . ?
C00A C00C 1.457(5) . ?
C00A C00I 1.378(5) . ?
C00A C00S 1.455(4) . ?
C00B C01E 1.448(5) . ?
C00C C00F 1.458(5) . ?
C00C C00V 1.386(5) . ?
C00D C00Z 1.424(4) . ?
C00E C00Q 1.427(5) . ?
C00E C016 1.458(4) . ?
C00E C01N 1.410(4) . ?
C00F C00K 1.413(5) . ?
C00F C00N 1.418(5) . ?
C00G C00J 1.471(5) . ?
C00G C00S 1.421(5) . ?
C00G C010 1.417(5) . ?
C00H H00H 0.9500 . ?
C00I C011 1.425(5) . ?
C00J C011 1.410(5) . ?
C00K H00K 0.9500 . ?
C00K C019 1.384(5) . ?
C00L C00M 1.431(5) . ?
C00L C00R 1.386(5) . ?
C00M C00T 1.404(5) . ?
C00M C013 1.414(5) . ?
C00N C00P 1.468(5) . ?
C00N C01D 1.403(5) . ?
C00O H00O 0.9500 . ?
C00O C018 1.350(5) . ?
C00P C00X 1.408(5) . ?
C00Q C01C 1.406(5) . ?
C00Q C01E 1.464(4) . ?
C00R C00U 1.463(5) . ?
C00R C016 1.447(5) . ?
C00S C01A 1.398(5) . ?
C00T H00T 0.9500 . ?
C00T C01O 1.374(5) . ?
C00U C014 1.412(5) . ?
C00U C015 1.413(5) . ?
C00W C00Y 1.426(5) . ?
C00W C018 1.421(5) . ?
C00W C01E 1.403(4) . ?
C00X H00X 0.9500 . ?
C00X C01F 1.380(5) . ?
C00Y C016 1.381(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.350(5) . ?
C010 H010 0.9500 . ?
C010 C012 1.367(5) . ?
C011 C01B 1.408(5) . ?
C012 H012 0.9500 . ?
C012 C01M 1.396(5) . ?
C013 C014 1.450(5) . ?
C013 C01Q 1.412(5) . ?
C014 C01S 1.406(5) . ?
C015 H015 0.9500 . ?
C015 C01K 1.387(5) . ?
C017 C01F 1.402(5) . ?
C017 C01G 1.381(5) . ?
C017 C01J 1.535(5) . ?
C018 H018 0.9500 . ?
C019 C01L 1.397(5) . ?
C019 C01W 1.543(5) . ?
C01A H01A 0.9500 . ?
C01A C01M 1.392(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01I 1.371(5) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.386(5) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H C01I 1.407(5) . ?
C01H C01N 1.382(5) . ?
C01H C01Y 1.531(5) . ?
C01I H01I 0.9500 . ?
C01J C01X 1.531(5) . ?
C01J C020 1.536(5) . ?
C01J C022 1.539(5) . ?
C01K C01R 1.409(5) . ?
C01K C025 1.524(5) . ?
C01L H01L 0.9500 . ?
C01M C01P 1.527(5) . ?
C01N H01N 0.9500 . ?
C01O C01T 1.534(5) . ?
C01O C01V 1.409(5) . ?
C01P C01U 1.542(5) . ?
C01P C01Z 1.535(5) . ?
C01P C023 1.541(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.371(6) . ?
C01R H01R 0.9500 . ?
C01R C01S 1.367(5) . ?
C01S H01S 0.9500 . ?
C01T C021 1.529(6) . ?
C01T C024 1.534(5) . ?
C01T C027 1.530(5) . ?
C01U H01E 0.9800 . ?
C01U H01H 0.9800 . ?
C01U H01J 0.9800 . ?
C01V H01V 0.9500 . ?
C01W C026 1.531(5) . ?
C01W C028 1.523(5) . ?
C01W C029 1.530(5) . ?
C01X H01K 0.9800 . ?
C01X H01M 0.9800 . ?
C01X H01O 0.9800 . ?
C01Y C02A 1.468(7) . ?
C01Y C02B 1.518(6) . ?
C01Y C02F 1.543(7) . ?
C01Z H01P 0.9800 . ?
C01Z H01T 0.9800 . ?
C01Z H01U 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 0.9800 . ?
C025 C02C 1.548(8) . ?
C025 C02D 1.431(7) . ?
C025 C02G 1.542(8) . ?
C026 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C027 H02T 0.9800 . ?
C027 H02U 0.9800 . ?
C028 H02V 0.9800 . ?
C028 H02W 0.9800 . ?
C028 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C029 H 0.9800 . ?
C029 HA 0.9800 . ?
C02A H02Z 0.9800 . ?
C02A HB 0.9800 . ?
C02A HC 0.9800 . ?
C02B H02 0.9800 . ?
C02B HD 0.9800 . ?
C02B HE 0.9800 . ?
C02C H1 0.9800 . ?
C02C HF 0.9800 . ?
C02C HG 0.9800 . ?
C02D H2 0.9800 . ?
C02D HH 0.9800 . ?
C02D HI 0.9800 . ?
C02F H3 0.9800 . ?
C02F HJ 0.9800 . ?
C02F HK 0.9800 . ?
C02G H4 0.9800 . ?
C02G HL 0.9800 . ?
C02G HM 0.9800 . ?
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
S001 C00I C011 C00J 175.7(2) . . . . ?
S001 C00I C011 C01B -3.9(4) . . . . ?
S002 C00L C00M C00T 3.2(5) . . . . ?
S002 C00L C00M C013 -179.1(2) . . . . ?
S002 C00L C00R C00U 167.7(2) . . . . ?
S002 C00L C00R C016 -7.6(3) . . . . ?
S002 C00Y C016 C00E 162.6(2) . . . . ?
S002 C00Y C016 C00R -7.7(3) . . . . ?
C006 C00P C00X C01F 0.2(5) . . . . ?
C007 C00D C00Z C01B 1.8(5) . . . . ?
C007 C00J C011 C00I 173.0(3) . . . . ?
C007 C00J C011 C01B -7.4(4) . . . . ?
C008 C00B C01E C00Q 174.9(3) . . . . ?
C008 C00B C01E C00W -4.3(4) . . . . ?
C008 C00D C00Z C01B 178.1(3) . . . . ?
C008 C00O C018 C00W -0.7(5) . . . . ?
C009 C00B C01E C00Q -12.0(5) . . . . ?
C009 C00B C01E C00W 168.8(3) . . . . ?
C00A C00C C00F C00K -12.7(5) . . . . ?
C00A C00C C00F C00N 173.9(3) . . . . ?
C00A C00C C00V S001 8.1(3) . . . . ?
C00A C00C C00V C006 -172.6(3) . . . . ?
C00A C00I C011 C00J -1.6(5) . . . . ?
C00A C00I C011 C01B 178.8(3) . . . . ?
C00A C00S C01A C01M -169.9(3) . . . . ?
C00B C008 C00D C007 10.1(4) . . . . ?
C00B C008 C00D C00Z -166.2(3) . . . . ?
C00B C008 C00O C018 7.0(5) . . . . ?
C00B C009 C00H C007 4.0(5) . . . . ?
C00C C00A C00I S001 8.0(3) . . . . ?
C00C C00A C00I C011 -174.5(3) . . . . ?
C00C C00A C00S C00G 177.6(3) . . . . ?
C00C C00A C00S C01A -14.3(5) . . . . ?
C00C C00F C00K C019 -176.8(3) . . . . ?
C00C C00F C00N C00P 6.4(4) . . . . ?
C00C C00F C00N C01D -178.6(3) . . . . ?
C00D C007 C00H C009 7.1(4) . . . . ?
C00D C007 C00J C00G -158.3(3) . . . . ?
C00D C007 C00J C011 14.9(4) . . . . ?
C00D C008 C00B C009 1.1(4) . . . . ?
C00D C008 C00B C01E 174.8(3) . . . . ?
C00D C008 C00O C018 -172.1(3) . . . . ?
C00D C00Z C01B C011 5.9(5) . . . . ?
C00E C00Q C01C C01I -1.8(5) . . . . ?
C00E C00Q C01E C00B 160.4(3) . . . . ?
C00E C00Q C01E C00W -20.4(4) . . . . ?
C00F C00C C00V S001 -165.3(2) . . . . ?
C00F C00C C00V C006 14.0(5) . . . . ?
C00F C00K C019 C01L -3.7(5) . . . . ?
C00F C00K C019 C01W 174.8(3) . . . . ?
C00F C00N C00P C006 2.5(4) . . . . ?
C00F C00N C00P C00X 177.6(3) . . . . ?
C00F C00N C01D C01L -5.4(5) . . . . ?
C00G C00J C011 C00I -13.3(4) . . . . ?
C00G C00J C011 C01B 166.4(3) . . . . ?
C00G C00S C01A C01M -1.8(5) . . . . ?
C00G C010 C012 C01M -0.8(5) . . . . ?
C00H C007 C00D C008 -13.9(4) . . . . ?
C00H C007 C00D C00Z 162.4(3) . . . . ?
C00H C007 C00J C00G 27.6(5) . . . . ?
C00H C007 C00J C011 -159.2(3) . . . . ?
C00H C009 C00B C008 -8.1(4) . . . . ?
C00H C009 C00B C01E 178.6(3) . . . . ?
C00I S001 C00V C006 177.5(3) . . . . ?
C00I S001 C00V C00C -3.2(2) . . . . ?
C00I C00A C00C C00F 162.0(3) . . . . ?
C00I C00A C00C C00V -10.3(4) . . . . ?
C00I C00A C00S C00G -15.9(4) . . . . ?
C00I C00A C00S C01A 152.2(3) . . . . ?
C00I C011 C01B C00Z 176.6(3) . . . . ?
C00J C007 C00D C008 171.5(3) . . . . ?
C00J C007 C00D C00Z -12.2(4) . . . . ?
C00J C007 C00H C009 -178.6(3) . . . . ?
C00J C00G C00S C00A 1.6(4) . . . . ?
C00J C00G C00S C01A -166.5(3) . . . . ?
C00J C00G C010 C012 167.7(3) . . . . ?
C00J C011 C01B C00Z -3.0(5) . . . . ?
C00K C00F C00N C00P -167.2(3) . . . . ?
C00K C00F C00N C01D 7.8(4) . . . . ?
C00K C019 C01L C01D 6.4(5) . . . . ?
C00K C019 C01W C026 -61.0(4) . . . . ?
C00K C019 C01W C028 178.9(3) . . . . ?
C00K C019 C01W C029 57.8(4) . . . . ?
C00L S002 C00Y C00W -171.8(3) . . . . ?
C00L S002 C00Y C016 2.9(2) . . . . ?
C00L C00M C00T C01O 177.1(3) . . . . ?
C00L C00M C013 C014 8.0(5) . . . . ?
C00L C00M C013 C01Q -174.5(3) . . . . ?
C00L C00R C00U C014 14.5(4) . . . . ?
C00L C00R C00U C015 -158.5(3) . . . . ?
C00L C00R C016 C00E -158.4(3) . . . . ?
C00L C00R C016 C00Y 9.8(4) . . . . ?
C00M C00L C00R C00U -14.2(5) . . . . ?
C00M C00L C00R C016 170.5(3) . . . . ?
C00M C00T C01O C01T 179.7(3) . . . . ?
C00M C00T C01O C01V -2.6(5) . . . . ?
C00M C013 C014 C00U -7.2(5) . . . . ?
C00M C013 C014 C01S 167.9(3) . . . . ?
C00M C013 C01Q C01V -2.8(5) . . . . ?
C00N C00F C00K C019 -3.4(5) . . . . ?
C00N C00P C00X C01F -175.0(3) . . . . ?
C00N C01D C01L C019 -1.8(5) . . . . ?
C00O C008 C00B C009 -178.0(3) . . . . ?
C00O C008 C00B C01E -4.3(4) . . . . ?
C00O C008 C00D C007 -170.8(3) . . . . ?
C00O C008 C00D C00Z 12.9(4) . . . . ?
C00P C006 C00V S001 174.1(2) . . . . ?
C00P C006 C00V C00C -5.2(5) . . . . ?
C00P C006 C01G C017 -0.6(5) . . . . ?
C00P C00N C01D C01L 169.5(3) . . . . ?
C00P C00X C01F C017 0.5(5) . . . . ?
C00Q C00E C016 C00R -175.0(3) . . . . ?
C00Q C00E C016 C00Y 17.2(4) . . . . ?
C00Q C00E C01N C01H 0.0(5) . . . . ?
C00Q C01C C01I C01H 1.5(5) . . . . ?
C00R C00L C00M C00T -174.7(3) . . . . ?
C00R C00L C00M C013 3.0(5) . . . . ?
C00R C00U C014 C013 -4.3(5) . . . . ?
C00R C00U C014 C01S -179.6(3) . . . . ?
C00R C00U C015 C01K 176.6(3) . . . . ?
C00S C00A C00C C00F -31.0(6) . . . . ?
C00S C00A C00C C00V 156.7(3) . . . . ?
C00S C00A C00I S001 -161.1(2) . . . . ?
C00S C00A C00I C011 16.4(5) . . . . ?
C00S C00G C00J C007 -173.6(3) . . . . ?
C00S C00G C00J C011 13.1(4) . . . . ?
C00S C00G C010 C012 -2.5(5) . . . . ?
C00S C01A C01M C012 -1.4(5) . . . . ?
C00S C01A C01M C01P 175.0(3) . . . . ?
C00T C00M C013 C014 -174.3(3) . . . . ?
C00T C00M C013 C01Q 3.2(5) . . . . ?
C00T C01O C01T C021 -7.8(5) . . . . ?
C00T C01O C01T C024 -128.2(4) . . . . ?
C00T C01O C01T C027 112.4(4) . . . . ?
C00T C01O C01V C01Q 3.1(5) . . . . ?
C00U C00R C016 C00E 27.2(6) . . . . ?
C00U C00R C016 C00Y -164.6(3) . . . . ?
C00U C014 C01S C01R 3.5(5) . . . . ?
C00U C015 C01K C01R 2.2(5) . . . . ?
C00U C015 C01K C025 -176.1(4) . . . . ?
C00V S001 C00I C00A -3.0(2) . . . . ?
C00V S001 C00I C011 179.5(3) . . . . ?
C00V C006 C00P C00N -3.4(4) . . . . ?
C00V C006 C00P C00X -178.8(3) . . . . ?
C00V C006 C01G C017 178.0(3) . . . . ?
C00V C00C C00F C00K 159.1(3) . . . . ?
C00V C00C C00F C00N -14.3(4) . . . . ?
C00W C00Y C016 C00E -22.7(4) . . . . ?
C00W C00Y C016 C00R 167.0(3) . . . . ?
C00Y S002 C00L C00M -175.3(3) . . . . ?
C00Y S002 C00L C00R 2.9(3) . . . . ?
C00Y C00W C018 C00O 167.1(3) . . . . ?
C00Y C00W C01E C00B -164.9(3) . . . . ?
C00Y C00W C01E C00Q 15.8(4) . . . . ?
C010 C00G C00J C007 16.6(5) . . . . ?
C010 C00G C00J C011 -156.6(3) . . . . ?
C010 C00G C00S C00A 171.8(3) . . . . ?
C010 C00G C00S C01A 3.7(4) . . . . ?
C010 C012 C01M C01A 2.7(5) . . . . ?
C010 C012 C01M C01P -173.8(3) . . . . ?
C012 C01M C01P C01U -65.6(4) . . . . ?
C012 C01M C01P C01Z 173.2(3) . . . . ?
C012 C01M C01P C023 53.6(4) . . . . ?
C013 C00M C00T C01O -0.5(5) . . . . ?
C013 C014 C01S C01R -171.8(3) . . . . ?
C013 C01Q C01V C01O -0.3(6) . . . . ?
C014 C00U C015 C01K 3.7(5) . . . . ?
C014 C013 C01Q C01V 174.6(4) . . . . ?
C015 C00U C014 C013 168.8(3) . . . . ?
C015 C00U C014 C01S -6.5(5) . . . . ?
C015 C01K C01R C01S -5.3(5) . . . . ?
C015 C01K C025 C02C -126.6(5) . . . . ?
C015 C01K C025 C02D -3.6(7) . . . . ?
C015 C01K C025 C02G 121.1(5) . . . . ?
C016 C00E C00Q C01C -168.7(3) . . . . ?
C016 C00E C00Q C01E 3.7(4) . . . . ?
C016 C00E C01N C01H 169.5(3) . . . . ?
C016 C00R C00U C014 -171.4(3) . . . . ?
C016 C00R C00U C015 15.7(5) . . . . ?
C018 C00W C00Y S002 4.6(4) . . . . ?
C018 C00W C00Y C016 -169.5(3) . . . . ?
C018 C00W C01E C00B 10.6(4) . . . . ?
C018 C00W C01E C00Q -168.7(3) . . . . ?
C01A C01M C01P C01U 118.1(3) . . . . ?
C01A C01M C01P C01Z -3.1(5) . . . . ?
C01A C01M C01P C023 -122.6(3) . . . . ?
C01C C00Q C01E C00B -27.7(5) . . . . ?
C01C C00Q C01E C00W 151.5(3) . . . . ?
C01D C00N C00P C006 -172.3(3) . . . . ?
C01D C00N C00P C00X 2.8(5) . . . . ?
C01E C00Q C01C C01I -173.9(3) . . . . ?
C01E C00W C00Y S002 -179.9(2) . . . . ?
C01E C00W C00Y C016 6.0(5) . . . . ?
C01E C00W C018 C00O -8.3(5) . . . . ?
C01F C017 C01G C006 1.2(5) . . . . ?
C01F C017 C01J C01X -2.7(4) . . . . ?
C01F C017 C01J C020 118.2(3) . . . . ?
C01F C017 C01J C022 -122.2(3) . . . . ?
C01G C006 C00P C00N 175.2(3) . . . . ?
C01G C006 C00P C00X -0.1(4) . . . . ?
C01G C006 C00V S001 -4.6(4) . . . . ?
C01G C006 C00V C00C 176.2(3) . . . . ?
C01G C017 C01F C00X -1.1(5) . . . . ?
C01G C017 C01J C01X 176.1(3) . . . . ?
C01G C017 C01J C020 -63.1(4) . . . . ?
C01G C017 C01J C022 56.6(4) . . . . ?
C01I C01H C01N C00E -0.3(5) . . . . ?
C01I C01H C01Y C02A -176.5(4) . . . . ?
C01I C01H C01Y C02B 59.1(5) . . . . ?
C01I C01H C01Y C02F -55.9(5) . . . . ?
C01J C017 C01F C00X 177.7(3) . . . . ?
C01J C017 C01G C006 -177.7(3) . . . . ?
C01K C01R C01S C014 2.5(6) . . . . ?
C01L C019 C01W C026 117.5(4) . . . . ?
C01L C019 C01W C028 -2.7(5) . . . . ?
C01L C019 C01W C029 -123.7(4) . . . . ?
C01N C00E C00Q C01C 1.0(4) . . . . ?
C01N C00E C00Q C01E 173.4(3) . . . . ?
C01N C00E C016 C00R 15.5(5) . . . . ?
C01N C00E C016 C00Y -152.4(3) . . . . ?
C01N C01H C01I C01C -0.4(5) . . . . ?
C01N C01H C01Y C02A -0.5(6) . . . . ?
C01N C01H C01Y C02B -124.9(4) . . . . ?
C01N C01H C01Y C02F 120.2(4) . . . . ?
C01Q C013 C014 C00U 175.4(3) . . . . ?
C01Q C013 C014 C01S -9.5(5) . . . . ?
C01R C01K C025 C02C 55.1(5) . . . . ?
C01R C01K C025 C02D 178.1(5) . . . . ?
C01R C01K C025 C02G -57.1(6) . . . . ?
C01T C01O C01V C01Q -179.1(4) . . . . ?
C01V C01O C01T C021 174.6(3) . . . . ?
C01V C01O C01T C024 54.1(5) . . . . ?
C01V C01O C01T C027 -65.2(4) . . . . ?
C01W C019 C01L C01D -172.1(3) . . . . ?
C01Y C01H C01I C01C 175.9(3) . . . . ?
C01Y C01H C01N C00E -176.5(3) . . . . ?
C025 C01K C01R C01S 173.0(4) . . . . ?
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 0.119 -0.107 0.138 27.0 0.0 ?
2 -0.023 0.000 0.500 560.4 144.8 ?
3 -0.119 0.107 0.862 27.0 0.0 ?
4 -0.056 0.244 0.222 7.2 0.0 ?
5 -0.457 0.500 0.000 560.4 144.4 ?
6 -0.056 0.256 0.722 7.2 0.0 ?
7 -0.119 0.393 0.362 27.0 0.0 ?
8 0.119 0.607 0.638 27.0 0.0 ?
9 0.056 0.744 0.278 7.2 0.0 ?
10 0.056 0.756 0.778 7.2 0.0 ?
