#------------------------------------------------------------------------------
#$Date: 2024-10-04 12:52:42 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572784.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_1572784
loop_
_publ_author_name
'Sun, Jinming'
'Tian, Zi-You'
'Liu, Jianbo'
'Wan, Chuan'
'Dai, Chuan'
'Liu, Zhihong'
'Xing, Yun'
'Wu, Yujie'
'Hou, Zhanfeng'
'Han, Wei'
'Yin, Feng'
'Ye, Yuxin'
'Li, Zigang'
_publ_section_title
;
 Intramolecular CH⋯π attraction mediated conformational
 polymorphism of constrained helical peptides.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14264
_journal_page_last               14272
_journal_paper_doi               10.1039/d4sc02545h
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H46 N6 O6 S, 4(H2 O)'
_chemical_formula_sum            'C30 H54 N6 O10 S'
_chemical_formula_weight         690.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-01 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8076(2)
_cell_length_b                   16.1235(3)
_cell_length_c                   22.4399(4)
_cell_measurement_reflns_used    11373
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1420
_cell_measurement_theta_min      3.3860
_cell_volume                     3548.49(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9342
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    122.00 174.00   0.50    1.93    --  105.63  87.00 -87.00  104
  2  ω     99.00 158.00   0.50    1.93    --  105.63  61.00-120.00  118
  3  ω     34.00  60.00   0.50    1.93    --  105.63 -61.00 -90.00   52
  4  ω     38.00  63.00   0.50    1.93    --  105.63 -61.00-120.00   50
  5  ω    -16.00  54.00   0.50    0.48    --   46.30 -48.00 -88.00  140
  6  ω     36.00  69.00   0.50    1.93    --  105.63 -61.00  30.00   66
  7  ω     41.00  71.00   0.50    1.93    --  105.63 -61.00  60.00   60
  8  ω     85.00 142.00   0.50    1.93    --  105.63  91.00 168.00  114
  9  ω    -22.00  26.00   0.50    0.48    --  -46.30  19.00 120.00   96
 10  ω    -17.00  13.00   0.50    0.48    --  -46.30  19.00-120.00   60
 11  ω    -13.00  26.00   0.50    0.48    --  -46.30  19.00-180.00   78
 12  ω    -60.00 -35.00   0.50    1.93    -- -104.00  61.00-150.00   50
 13  ω    -67.00 -35.00   0.50    1.93    -- -104.00  61.00-180.00   64
 14  ω    -62.00 -36.00   0.50    1.93    -- -104.00  61.00-120.00   52
 15  ω    -65.00 -35.00   0.50    1.93    -- -104.00  61.00 150.00   60
 16  ω   -112.00 -37.00   0.50    1.93    -- -104.00 125.00   0.00  150
 17  ω   -100.00 -38.00   0.50    0.48    --  -46.30 -37.00-180.00  124
 18  ω   -175.00-150.00   0.50    1.93    -- -104.00 -48.00 -88.00   50
 19  ω   -174.00 -82.00   0.50    1.93    -- -104.00 -77.00 120.00  184
 20  ω   -102.00 -77.00   0.50    1.93    -- -104.00  91.00 168.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0904318000
_diffrn_orient_matrix_UB_12      0.0321861000
_diffrn_orient_matrix_UB_13      0.0511389000
_diffrn_orient_matrix_UB_21      0.0236587000
_diffrn_orient_matrix_UB_22      -0.0814107000
_diffrn_orient_matrix_UB_23      0.0343814000
_diffrn_orient_matrix_UB_31      0.1262623000
_diffrn_orient_matrix_UB_32      0.0383755000
_diffrn_orient_matrix_UB_33      0.0301830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19530
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.169
_diffrn_reflns_theta_min         3.375
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0989P)²+0.9023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                6711
_reflns_number_total             7110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02545h2.cif
_cod_data_source_block           aadi-bang-2_auto
_cod_database_code               1572784
_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   0.868
_shelx_estimated_absorpt_t_min   0.750
_diffrn_oxdiff_digest_frames
;
01b562960755372977652ac7ade63ff126000299742
;
_diffrn_oxdiff_digest_hkl
;
012e7dffb316be84ae7a0eb55b664c13228b91
;
_olex2_refinement_description
;
1. Restrained distances
 O44-H44A = O44-H44B
 0.87 with sigma of 0.02
 O45-H45A = O45-H45B
 0.87 with sigma of 0.02
 O46-H46A = O46-H46B
 0.87 with sigma of 0.02
 H45A-H45B
 1.38 with sigma of 0.04
 H44A-H44B
 1.38 with sigma of 0.04
 H46A-H46B
 1.38 with sigma of 0.04
2.a Free rotating group:
 O47(H47A,H47B)
2.b Ternary CH refined with riding coordinates:
 C19(H19), C16(H16), C10(H10), C38(H38), C1(H1), C7(H7), C13(H13)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C6(H6A,H6B), C39(H39A,H39B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,
 H2B)
2.d Aromatic/amide H refined with riding coordinates:
 N18(H18), N9(H9), N12(H12), N15(H15), N27(H27), C22(H22), C26(H26), C25(H25),
 C24(H24), C23(H23)
2.e X=CH2 refined with riding coordinates:
 N32(H32A,H32B)
2.f Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C30(H30A,H30B,H30C)
;
_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 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.427
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S5 S 0.52863(9) 0.23149(6) 0.48698(4) 0.0299(2) Uani 1 1 d . . . . .
O34 O 0.3354(3) 0.55215(16) 0.73268(10) 0.0281(5) Uani 1 1 d . . . . .
O37 O 0.6617(3) 0.60294(16) 0.56909(10) 0.0265(5) Uani 1 1 d . . . . .
O36 O 0.4835(3) 0.42950(16) 0.54194(11) 0.0287(5) Uani 1 1 d . . . . .
O33 O 0.7084(3) 0.46587(17) 0.77067(12) 0.0303(6) Uani 1 1 d . . . . .
O44 O 0.2007(3) 0.79729(18) 0.70202(12) 0.0321(6) Uani 1 1 d D . . . .
H44A H 0.260(4) 0.781(3) 0.6752(19) 0.048 Uiso 1 1 d D U . . .
H44B H 0.240(5) 0.846(2) 0.708(2) 0.048 Uiso 1 1 d D U . . .
O45 O 0.1441(3) 0.65010(18) 0.78148(12) 0.0301(6) Uani 1 1 d D . . . .
H45A H 0.209(4) 0.621(3) 0.765(2) 0.045 Uiso 1 1 d D U . . .
H45B H 0.157(5) 0.6994(19) 0.767(2) 0.045 Uiso 1 1 d D U . . .
O35 O 0.3733(3) 0.72658(17) 0.61739(12) 0.0344(6) Uani 1 1 d . . . . .
O29 O 0.2511(3) 0.52085(17) 0.46569(12) 0.0344(6) Uani 1 1 d . . . . .
N18 N 0.4421(3) 0.48160(18) 0.65990(12) 0.0216(6) Uani 1 1 d . . . . .
H18 H 0.451936 0.473705 0.621335 0.026 Uiso 1 1 calc R U . . .
O46 O 0.9171(3) 0.55308(19) 0.82569(12) 0.0370(7) Uani 1 1 d D . . . .
H46A H 0.842(4) 0.538(4) 0.809(2) 0.056 Uiso 1 1 d D U . . .
H46B H 0.970(5) 0.579(3) 0.801(2) 0.056 Uiso 1 1 d D U . . .
N9 N 0.5810(3) 0.46239(18) 0.45442(13) 0.0233(6) Uani 1 1 d . . . . .
H9 H 0.581612 0.457042 0.415390 0.028 Uiso 1 1 calc R U . . .
N12 N 0.5197(3) 0.62589(17) 0.49156(12) 0.0221(5) Uani 1 1 d . . . . .
H12 H 0.492971 0.609909 0.455936 0.026 Uiso 1 1 calc R U . . .
N15 N 0.3252(3) 0.59935(18) 0.58030(12) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.333326 0.565470 0.549760 0.026 Uiso 1 1 calc R U . . .
N27 N 0.3160(3) 0.41714(19) 0.40533(13) 0.0249(6) Uani 1 1 d . . . . .
H27 H 0.320760 0.397005 0.368934 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3474(3) 0.5344(2) 0.67933(14) 0.0213(6) Uani 1 1 d . . . . .
N32 N 0.6859(3) 0.55375(19) 0.69347(15) 0.0299(7) Uani 1 1 d . . . . .
H32A H 0.756085 0.583784 0.704962 0.036 Uiso 1 1 calc R U . . .
H32B H 0.640520 0.567398 0.661100 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6200(3) 0.5841(2) 0.51919(14) 0.0206(6) Uani 1 1 d . . . . .
C19 C 0.5299(3) 0.4365(2) 0.70150(14) 0.0211(6) Uani 1 1 d . . . . .
H19 H 0.472878 0.419967 0.736471 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2506(3) 0.5718(2) 0.63279(14) 0.0219(6) Uani 1 1 d . . . . .
H16 H 0.207436 0.621895 0.651124 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3811(3) 0.6742(2) 0.57727(15) 0.0228(6) Uani 1 1 d . . . . .
C31 C 0.6487(4) 0.4882(2) 0.72484(15) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.4847(4) 0.4244(2) 0.48690(15) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.3741(4) 0.2768(2) 0.70432(16) 0.0258(7) Uani 1 1 d . . . . .
C28 C 0.2514(4) 0.4899(2) 0.41578(16) 0.0268(7) Uani 1 1 d . . . . .
O47 O 1.0073(4) 0.3911(3) 0.86307(16) 0.0562(9) Uani 1 1 d G . . . .
H47A H 1.042117 0.420211 0.834207 0.084 Uiso 1 1 d G U . . .
H47B H 0.944631 0.361159 0.846077 0.084 Uiso 1 1 d G U . . .
C10 C 0.6844(3) 0.5123(2) 0.48379(15) 0.0242(7) Uani 1 1 d . . . . .
H10 H 0.735050 0.476047 0.512345 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1350(3) 0.5121(2) 0.61494(15) 0.0259(7) Uani 1 1 d . . . . .
H38 H 0.175404 0.464985 0.591948 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5841(3) 0.3573(2) 0.67260(16) 0.0234(7) Uani 1 1 d . . . . .
H20A H 0.637707 0.372534 0.636850 0.028 Uiso 1 1 calc R U . . .
H20B H 0.646777 0.329590 0.700904 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4736(3) 0.2957(2) 0.65428(15) 0.0240(7) Uani 1 1 d . . . . .
H1 H 0.420646 0.321249 0.620913 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3772(4) 0.3728(2) 0.45462(16) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.303560 0.358929 0.483773 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2344(4) 0.2813(3) 0.69453(19) 0.0338(8) Uani 1 1 d . . . . .
H22 H 0.201542 0.294584 0.655860 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4190(4) 0.2587(2) 0.76196(18) 0.0329(8) Uani 1 1 d . . . . .
H26 H 0.514048 0.255389 0.769866 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4546(4) 0.6970(2) 0.51943(15) 0.0238(7) Uani 1 1 d . . . . .
H13 H 0.526115 0.739278 0.528636 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7865(4) 0.5470(2) 0.43861(18) 0.0305(8) Uani 1 1 d . . . . .
H42A H 0.823595 0.501548 0.414610 0.046 Uiso 1 1 calc R U . . .
H42B H 0.860870 0.574921 0.459790 0.046 Uiso 1 1 calc R U . . .
H42C H 0.740333 0.586857 0.412492 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3523(4) 0.7350(3) 0.47637(17) 0.0322(8) Uani 1 1 d . . . . .
H43A H 0.400649 0.757741 0.441834 0.048 Uiso 1 1 calc R U . . .
H43B H 0.302099 0.779467 0.496488 0.048 Uiso 1 1 calc R U . . .
H43C H 0.288128 0.692208 0.463055 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3260(5) 0.2455(2) 0.80809(19) 0.0390(9) Uani 1 1 d . . . . .
H25 H 0.357857 0.232932 0.847041 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4375(4) 0.2913(2) 0.43134(16) 0.0278(7) Uani 1 1 d . . . . .
H6A H 0.500615 0.304038 0.398133 0.033 Uiso 1 1 calc R U . . .
H6B H 0.362677 0.256878 0.415096 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0629(4) 0.4769(2) 0.66996(17) 0.0295(7) Uani 1 1 d . . . . .
H39A H 0.130979 0.448743 0.695477 0.035 Uiso 1 1 calc R U . . .
H39B H 0.023559 0.523300 0.693190 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1887(5) 0.2506(3) 0.7972(2) 0.0418(10) Uani 1 1 d . . . . .
H24 H 0.125361 0.243096 0.828759 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3901(4) 0.2006(2) 0.53649(17) 0.0292(7) Uani 1 1 d . . . . .
H4A H 0.335076 0.249795 0.547298 0.035 Uiso 1 1 calc R U . . .
H4B H 0.329842 0.160634 0.515748 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4478(4) 0.1605(2) 0.59316(18) 0.0309(8) Uani 1 1 d . . . . .
H3A H 0.370638 0.142610 0.618559 0.037 Uiso 1 1 calc R U . . .
H3B H 0.499244 0.110116 0.581676 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5414(4) 0.2163(2) 0.63011(17) 0.0295(7) Uani 1 1 d . . . . .
H2A H 0.620368 0.232428 0.605198 0.035 Uiso 1 1 calc R U . . .
H2B H 0.576741 0.183846 0.664220 0.035 Uiso 1 1 calc R U . . .
C40 C -0.0501(4) 0.4158(3) 0.6547(2) 0.0376(9) Uani 1 1 d . . . . .
H40A H -0.013889 0.372481 0.628442 0.056 Uiso 1 1 calc R U . . .
H40B H -0.124303 0.445087 0.634417 0.056 Uiso 1 1 calc R U . . .
H40C H -0.084707 0.390445 0.691382 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0345(4) 0.5580(3) 0.5746(2) 0.0429(10) Uani 1 1 d . . . . .
H41A H -0.015284 0.599400 0.598038 0.064 Uiso 1 1 calc R U . . .
H41B H -0.030158 0.518288 0.557453 0.064 Uiso 1 1 calc R U . . .
H41C H 0.084548 0.585738 0.542488 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1813(4) 0.5305(3) 0.36391(18) 0.0351(8) Uani 1 1 d . . . . .
H30A H 0.091113 0.550199 0.376350 0.053 Uiso 1 1 calc R U . . .
H30B H 0.171062 0.490300 0.331487 0.053 Uiso 1 1 calc R U . . .
H30C H 0.235925 0.577634 0.350051 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1425(4) 0.2669(3) 0.7400(2) 0.0426(10) Uani 1 1 d . . . . .
H23 H 0.047405 0.268130 0.732012 0.051 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C6 S5 C4 101.40(17) . . ?
H44A O44 H44B 95(4) . . ?
H45A O45 H45B 103(4) . . ?
C17 N18 H18 119.4 . . ?
C17 N18 C19 121.2(3) . . ?
C19 N18 H18 119.4 . . ?
H46A O46 H46B 112(5) . . ?
C8 N9 H9 120.1 . . ?
C8 N9 C10 119.9(3) . . ?
C10 N9 H9 120.1 . . ?
C11 N12 H12 119.4 . . ?
C11 N12 C13 121.2(3) . . ?
C13 N12 H12 119.4 . . ?
C16 N15 H15 119.1 . . ?
C14 N15 H15 119.1 . . ?
C14 N15 C16 121.7(3) . . ?
C28 N27 H27 120.3 . . ?
C28 N27 C7 119.3(3) . . ?
C7 N27 H27 120.3 . . ?
O34 C17 N18 122.1(3) . . ?
O34 C17 C16 120.5(3) . . ?
N18 C17 C16 117.3(3) . . ?
H32A N32 H32B 120.0 . . ?
C31 N32 H32A 120.0 . . ?
C31 N32 H32B 120.0 . . ?
O37 C11 N12 122.6(3) . . ?
O37 C11 C10 121.3(3) . . ?
N12 C11 C10 116.0(3) . . ?
N18 C19 H19 107.7 . . ?
N18 C19 C31 113.5(3) . . ?
N18 C19 C20 110.4(3) . . ?
C31 C19 H19 107.7 . . ?
C31 C19 C20 109.6(3) . . ?
C20 C19 H19 107.7 . . ?
N15 C16 C17 111.1(3) . . ?
N15 C16 H16 107.4 . . ?
N15 C16 C38 110.5(3) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C38 112.7(3) . . ?
C38 C16 H16 107.4 . . ?
O35 C14 N15 123.9(3) . . ?
O35 C14 C13 118.9(3) . . ?
N15 C14 C13 117.2(3) . . ?
O33 C31 N32 123.0(3) . . ?
O33 C31 C19 119.3(3) . . ?
N32 C31 C19 117.7(3) . . ?
O36 C8 N9 121.3(3) . . ?
O36 C8 C7 120.2(3) . . ?
N9 C8 C7 118.5(3) . . ?
C22 C21 C1 120.4(3) . . ?
C22 C21 C26 117.9(4) . . ?
C26 C21 C1 121.6(3) . . ?
O29 C28 N27 120.8(3) . . ?
O29 C28 C30 122.0(4) . . ?
N27 C28 C30 117.3(3) . . ?
H47A O47 H47B 104.5 . . ?
N9 C10 C11 111.4(3) . . ?
N9 C10 H10 108.2 . . ?
N9 C10 C42 111.0(3) . . ?
C11 C10 H10 108.2 . . ?
C42 C10 C11 109.6(3) . . ?
C42 C10 H10 108.2 . . ?
C16 C38 H38 108.5 . . ?
C39 C38 C16 111.2(3) . . ?
C39 C38 H38 108.5 . . ?
C41 C38 C16 109.0(3) . . ?
C41 C38 H38 108.5 . . ?
C41 C38 C39 111.0(3) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C1 C20 C19 114.3(3) . . ?
C1 C20 H20A 108.7 . . ?
C1 C20 H20B 108.7 . . ?
C21 C1 C20 112.8(3) . . ?
C21 C1 H1 107.6 . . ?
C21 C1 C2 111.7(3) . . ?
C20 C1 H1 107.6 . . ?
C20 C1 C2 109.2(3) . . ?
C2 C1 H1 107.6 . . ?
N27 C7 C8 112.3(3) . . ?
N27 C7 H7 108.1 . . ?
N27 C7 C6 108.8(3) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C6 111.3(3) . . ?
C6 C7 H7 108.1 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
N12 C13 C14 112.5(3) . . ?
N12 C13 H13 108.6 . . ?
N12 C13 C43 109.5(3) . . ?
C14 C13 H13 108.6 . . ?
C43 C13 C14 108.9(3) . . ?
C43 C13 H13 108.6 . . ?
C10 C42 H42A 109.5 . . ?
C10 C42 H42B 109.5 . . ?
C10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
S5 C6 H6A 108.7 . . ?
S5 C6 H6B 108.7 . . ?
C7 C6 S5 114.3(2) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.2(3) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
S5 C4 H4A 109.6 . . ?
S5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 S5 110.2(3) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C2 C3 C4 115.0(3) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 C1 114.9(3) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S5 C6 1.813(4) . ?
S5 C4 1.825(4) . ?
O34 C17 1.237(4) . ?
O37 C11 1.230(4) . ?
O36 C8 1.238(4) . ?
O33 C31 1.237(4) . ?
O44 H44A 0.88(2) . ?
O44 H44B 0.88(3) . ?
O45 H45A 0.87(2) . ?
O45 H45B 0.87(3) . ?
O35 C14 1.237(4) . ?
O29 C28 1.226(4) . ?
N18 H18 0.8800 . ?
N18 C17 1.333(4) . ?
N18 C19 1.463(4) . ?
O46 H46A 0.86(3) . ?
O46 H46B 0.87(3) . ?
N9 H9 0.8800 . ?
N9 C8 1.341(5) . ?
N9 C10 1.453(4) . ?
N12 H12 0.8800 . ?
N12 C11 1.344(4) . ?
N12 C13 1.453(4) . ?
N15 H15 0.8800 . ?
N15 C16 1.456(4) . ?
N15 C14 1.328(5) . ?
N27 H27 0.8800 . ?
N27 C28 1.354(5) . ?
N27 C7 1.448(5) . ?
C17 C16 1.535(4) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
N32 C31 1.322(5) . ?
C11 C10 1.539(5) . ?
C19 H19 1.0000 . ?
C19 C31 1.525(5) . ?
C19 C20 1.529(5) . ?
C16 H16 1.0000 . ?
C16 C38 1.541(5) . ?
C14 C13 1.530(5) . ?
C8 C7 1.526(5) . ?
C21 C1 1.518(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.397(5) . ?
C28 C30 1.502(5) . ?
O47 H47A 0.8695 . ?
O47 H47B 0.8699 . ?
C10 H10 1.0000 . ?
C10 C42 1.531(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.532(5) . ?
C38 C41 1.529(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C1 1.526(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.541(5) . ?
C7 H7 1.0000 . ?
C7 C6 1.532(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(6) . ?
C13 H13 1.0000 . ?
C13 C43 1.522(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.371(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.535(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S5 C4 C3 C2 60.2(4) . . . . ?
O34 C17 C16 N15 136.0(3) . . . . ?
O34 C17 C16 C38 -99.4(4) . . . . ?
O37 C11 C10 N9 138.1(3) . . . . ?
O37 C11 C10 C42 -98.7(4) . . . . ?
O36 C8 C7 N27 132.0(3) . . . . ?
O36 C8 C7 C6 -105.7(4) . . . . ?
O35 C14 C13 N12 149.1(3) . . . . ?
O35 C14 C13 C43 -89.3(4) . . . . ?
N18 C17 C16 N15 -45.1(4) . . . . ?
N18 C17 C16 C38 79.5(4) . . . . ?
N18 C19 C31 O33 161.5(3) . . . . ?
N18 C19 C31 N32 -20.7(4) . . . . ?
N18 C19 C20 C1 -61.3(4) . . . . ?
N9 C8 C7 N27 -49.3(4) . . . . ?
N9 C8 C7 C6 73.0(4) . . . . ?
N12 C11 C10 N9 -43.9(4) . . . . ?
N12 C11 C10 C42 79.3(4) . . . . ?
N15 C16 C38 C39 175.3(3) . . . . ?
N15 C16 C38 C41 -61.9(4) . . . . ?
N15 C14 C13 N12 -33.2(4) . . . . ?
N15 C14 C13 C43 88.5(4) . . . . ?
N27 C7 C6 S5 176.0(2) . . . . ?
C17 N18 C19 C31 -80.1(4) . . . . ?
C17 N18 C19 C20 156.3(3) . . . . ?
C17 C16 C38 C39 50.4(4) . . . . ?
C17 C16 C38 C41 173.1(3) . . . . ?
C11 N12 C13 C14 -62.5(4) . . . . ?
C11 N12 C13 C43 176.2(3) . . . . ?
C19 N18 C17 O34 5.1(5) . . . . ?
C19 N18 C17 C16 -173.9(3) . . . . ?
C19 C20 C1 C21 -51.0(4) . . . . ?
C19 C20 C1 C2 -175.9(3) . . . . ?
C16 N15 C14 O35 -1.2(5) . . . . ?
C16 N15 C14 C13 -178.9(3) . . . . ?
C16 C38 C39 C40 -178.6(3) . . . . ?
C14 N15 C16 C17 -86.2(4) . . . . ?
C14 N15 C16 C38 148.0(3) . . . . ?
C31 C19 C20 C1 173.0(3) . . . . ?
C8 N9 C10 C11 -59.6(4) . . . . ?
C8 N9 C10 C42 177.9(3) . . . . ?
C8 C7 C6 S5 51.7(4) . . . . ?
C21 C1 C2 C3 72.1(4) . . . . ?
C21 C22 C23 C24 2.5(7) . . . . ?
C21 C26 C25 C24 -0.4(6) . . . . ?
C28 N27 C7 C8 -58.8(4) . . . . ?
C28 N27 C7 C6 177.5(3) . . . . ?
C10 N9 C8 O36 -1.6(5) . . . . ?
C10 N9 C8 C7 179.7(3) . . . . ?
C20 C19 C31 O33 -74.5(4) . . . . ?
C20 C19 C31 N32 103.2(4) . . . . ?
C20 C1 C2 C3 -162.4(3) . . . . ?
C1 C21 C22 C23 -177.9(4) . . . . ?
C1 C21 C26 C25 176.8(3) . . . . ?
C7 N27 C28 O29 4.3(5) . . . . ?
C7 N27 C28 C30 -175.9(3) . . . . ?
C22 C21 C1 C20 130.1(4) . . . . ?
C22 C21 C1 C2 -106.4(4) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
C26 C21 C1 C20 -46.4(4) . . . . ?
C26 C21 C1 C2 77.0(4) . . . . ?
C26 C21 C22 C23 -1.2(6) . . . . ?
C26 C25 C24 C23 1.6(7) . . . . ?
C13 N12 C11 O37 0.4(5) . . . . ?
C13 N12 C11 C10 -177.6(3) . . . . ?
C25 C24 C23 C22 -2.7(7) . . . . ?
C6 S5 C4 C3 -170.8(3) . . . . ?
C4 S5 C6 C7 67.5(3) . . . . ?
C4 C3 C2 C1 61.3(4) . . . . ?
C41 C38 C39 C40 59.9(4) . . . . ?
