#------------------------------------------------------------------------------
#$Date: 2024-07-10 04:51:59 +0300 (Wed, 10 Jul 2024) $
#$Revision: 293350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023194
loop_
_publ_author_name
'Abu-Zaied, Mamdouh A.'
'Nawwar, Galal A.'
'Elgemeie, Galal H.'
'Jones, Peter G.'
_publ_section_title
;
Crystal structures of four thioglycosides involving carbamimidothioate
groups
;
_journal_coeditor_code YZ2056
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024006455
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C23 H27 N3 O9 S'
_chemical_formula_moiety 'C23 H27 N3 O9 S'
_chemical_formula_sum 'C23 H27 N3 O9 S'
_chemical_formula_weight 521.53
_chemical_name_systematic
;
2',3',4',6'-Tetra-O-acetyl-\b-D-galactopyranosyl
N'-cyano-N-p-tolylcarbamimidothioate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.42044(17)
_cell_length_b 14.9634(4)
_cell_length_c 22.7580(5)
_cell_measurement_reflns_used 63582
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 38.4180
_cell_measurement_theta_min 2.2620
_cell_volume 2526.93(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 99.9(9)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0849
_diffrn_reflns_av_unetI/netI 0.0329
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 37
_diffrn_reflns_limit_l_min -37
_diffrn_reflns_number 146926
_diffrn_reflns_theta_full 36.000
_diffrn_reflns_theta_max 36.316
_diffrn_reflns_theta_min 2.249
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.184
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.88054
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.371
_exptl_crystal_description prism
_exptl_crystal_F_000 1096
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.452
_refine_diff_density_min -0.214
_refine_ls_abs_structure_details
;
Flack x determined using 4554 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.005(18)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 334
_refine_ls_number_reflns 12241
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.041
_refine_ls_R_factor_all 0.0426
_refine_ls_R_factor_gt 0.0359
_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/[\s^2^(Fo^2^)+(0.0589P)^2^+0.1217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0911
_refine_ls_wR_factor_ref 0.0944
_reflns_number_gt 11008
_reflns_number_total 12241
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2056.cif
_cod_data_source_block 5d
_cod_original_cell_volume 2526.94(11)
_cod_database_code 2023194
_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_min 0.973
_shelx_estimated_absorpt_t_max 0.993
_shelx_hkl_file
;
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0 0 -3 0.48505 0.32377 19
0 0 3 0.16361 0.27340 19
0 0 -4 60.1069 4.39154 15
0 0 4 55.8420 4.39133 15
0 0 4 57.6760 4.40972 19
0 0 -4 57.0665 4.41383 19
0 0 -5 0.07366 0.47780 15
0 0 5 0.82960 0.44378 15
0 0 5-0.08965 0.49880 19
0 0 -5 0.38684 0.52535 19
0 0 6 142.600 11.1050 15
0 0 -6 154.717 11.1030 15
0 0 6 149.618 11.1288 19
0 0 -6 141.272 11.1290 19
0 0 -7 0.35748 0.51080 15
0 0 7 0.61881 0.49506 15
0 0 -7 0.06898 0.54184 19
0 0 7 0.18583 0.61580 19
0 0 -7 0.41640 0.72144 8
0 0 8 788.881 63.1765 15
0 0 -8 799.140 63.1645 15
0 0 8 970.567 63.2311 19
0 0 -8 872.147 63.1733 18
0 0 -8 827.278 63.2650 8
0 0 -9 0.25968 0.61314 15
0 0 9 0.47188 0.69325 19
0 0 -9 0.19260 0.53157 18
0 0 -9 0.21762 0.76452 8
0 0 10 4258.72 391.495 26
0 0 -10 5486.25 391.548 18
0 0 10 5653.60 391.595 19
0 0 -10 5088.01 391.666 8
0 0 -10 6046.74 391.567 15
0 0 -10 5381.11 391.498 7
0 0 11 0.51872 0.73236 26
0 0 11-0.09522 0.79054 19
0 0 -11 0.55450 0.63938 18
0 0 -11-0.53779 0.78930 8
0 0 -11 1.33484 0.73217 15
0 0 -11 0.36211 0.52730 7
0 0 12 80.0182 6.30789 26
0 0 12 90.5174 6.40877 19
0 0 -12 76.1564 6.30281 18
0 0 -12 83.8304 6.50279 8
0 0 -12 76.9979 6.31542 15
0 0 -12 84.0380 6.26548 7
0 0 13 0.43296 0.77602 26
0 0 13 0.11154 0.77117 19
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0 0 -13-0.16074 0.90015 8
0 0 -13 1.01055 0.78927 15
0 0 -13-0.63114 0.58185 7
0 0 14 372.347 27.4085 26
0 0 -14 372.501 27.4342 18
0 0 14 385.785 27.4957 19
0 0 -14 345.157 27.5976 8
0 0 -14 351.646 27.4097 15
0 0 -14 358.579 27.3516 7
0 0 -15 0.21941 0.64374 18
0 0 -15 1.50081 1.00480 8
0 0 15 0.19693 0.81020 26
0 0 -15-0.31874 0.61759 7
0 0 -16 135.260 10.3915 18
0 0 -16 143.625 10.6604 8
0 0 16 134.444 10.4175 9
0 0 16 135.774 10.3674 26
0 0 -16 131.255 10.2922 7
0 0 -17 0.12476 0.73659 18
0 0 17 0.81801 0.79596 9
0 0 -17 1.07514 1.02185 8
0 0 17 0.43946 0.88114 26
0 0 -17 0.08893 0.68537 7
0 0 -18 4.75045 0.95302 18
0 0 18 4.07202 0.92271 9
0 0 -18 2.51154 1.20749 8
0 0 18 2.18706 0.98481 26
0 0 -18 1.21437 0.74149 7
0 0 19 1.23784 0.87697 9
0 0 -19-0.24170 1.12844 8
0 0 19-0.96056 1.01538 26
0 0 19 0.11346 0.71899 17
0 0 -19-0.27904 0.86711 18
0 0 -20 57.8444 4.83098 8
0 0 20 52.4975 4.51244 9
0 0 20 48.7618 4.41468 26
0 0 20 57.3125 4.38752 17
0 0 -20 53.7762 4.44230 18
0 0 -21-0.26934 1.21263 8
0 0 21-0.34652 0.92173 9
0 0 21 0.49964 0.78019 17
0 0 -21-0.61352 0.87966 18
0 0 -22 4.32374 1.10573 18
0 0 22 4.17818 0.95551 17
0 0 22 3.82756 1.13663 9
0 0 -22 2.54476 1.53216 8
0 0 -23-0.16686 0.98453 18
0 0 -23 0.78837 1.16071 19
0 0 23 1.87627 1.27334 4
0 0 23-1.08430 1.10604 15
0 0 23 0.40728 0.85227 17
0 0 23 0.76524 1.12873 9
0 0 -23-0.29580 1.35673 8
0 0 24 31.9347 2.87742 17
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0 0 -24 30.6865 3.27618 19
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0 0 24 34.0133 3.21396 15
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0 0 24 31.6882 3.09557 9
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0 0 -25 0.58029 1.37842 19
0 0 25 2.36187 1.58131 4
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0 0 25 0.87326 0.99442 17
0 0 25 1.25789 1.23699 9
0 0 -25-0.64604 1.56033 8
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0 0 -26 63.2058 6.04590 19
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0 0 26 65.7927 6.07604 4
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0 0 -27 0.37764 1.13309 18
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0 0 27 0.68213 1.23476 9
0 0 -28 17.8792 2.41957 19
0 0 -28 11.9439 1.81732 18
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0 0 28 14.4710 1.78582 17
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0 0 28 14.8600 2.00797 9
0 0 -29 0.19585 1.26149 18
0 0 -29 3.44569 1.73313 19
0 0 29 1.05241 1.97819 4
0 0 29 1.75894 1.13921 17
0 0 -29 0.74352 1.70703 8
0 0 29 0.24398 1.37715 9
0 0 -30 162.326 13.1387 18
0 0 -30 155.502 13.5237 19
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0 1 2 180.039 13.1046 17
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0 -1 -3 261.315 20.5365 8
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0 1 6 1124.22 73.5606 19
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0 -1 -6 971.608 73.5803 8
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0 1 -7 50.0875 4.19132 19
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0 -1 18 99.6115 7.04273 4
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0 -1 -18 86.5458 6.62933 7
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0 1 20 28.2610 2.68296 9
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-12 7 5 3.58762 2.04598 22
-12 -7 -4 0.65928 1.88198 11
12 7 -4 1.65482 2.06497 23
-12 7 4 1.84128 1.96552 22
-12 -7 -3 4.57917 1.90517 11
12 7 -3 3.62825 2.26836 23
-12 7 3 5.03536 2.03126 22
-12 -7 -2 5.19887 2.09655 11
12 7 -2 6.28217 2.24294 23
-12 7 2 6.44231 2.15419 22
-12 -7 -1 1.28678 1.90968 11
-12 7 1 3.96715 1.99301 22
-12 -7 0-0.95950 1.88677 11
-12 7 0-0.33796 2.15174 22
12 7 0 1.48082 2.21962 23
-12 -7 1 2.86754 1.91810 11
-12 7 -1 3.45314 2.02196 22
12 7 1 0.35779 2.12923 23
-12 -7 2 4.76705 2.08483 11
-12 7 -2 6.00095 2.30685 22
12 7 2 6.20914 2.17385 23
-12 -7 3 6.95721 2.04875 11
-12 7 -3 4.31647 2.15551 22
12 7 3 3.98960 1.97624 23
-12 -7 4 2.19546 1.91597 11
-12 7 -4 0.73149 2.02174 22
-12 -7 5 1.25113 1.82836 11
12 7 5 1.83803 1.79084 23
-12 -8 -4 1.37520 1.95127 11
-12 -8 -3 3.07144 1.99955 11
12 8 -3 6.37375 2.30785 23
-12 8 3 7.31545 2.01896 22
-12 -8 -2 10.5133 2.48831 11
12 8 -2 17.0370 2.94988 23
-12 8 2 16.3239 2.53171 22
-12 -8 -1 3.03270 2.13169 11
-12 8 1 7.07574 2.11522 22
12 8 -1 9.77512 2.45761 23
-12 -8 0 32.3954 3.68521 11
-12 8 0 31.9565 3.70157 22
12 8 0 32.0695 3.79698 23
-12 -8 1 9.98594 2.41004 11
-12 8 -1 9.77584 2.42885 22
12 8 1 10.2054 2.35095 23
-12 -8 2 11.2804 2.47792 11
-12 8 -2 11.7384 2.67943 22
-12 -8 3 4.62534 2.04104 11
12 8 3 4.55240 2.09835 23
-12 -8 4 3.28835 1.99765 11
12 8 4 3.40780 2.04277 23
-12 -8 5 6.20446 2.17718 11
12 9 -1 1.83775 2.07526 23
12 9 0-1.77745 2.20234 23
12 9 1 3.42471 2.12261 23
12 9 2 0.65769 1.99309 23
0 0 0 0.00 0.00 0
TITL M4_Mo in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 0.71073 7.420443 14.963430 22.757981 90.0000 90.0000 90.0000
ZERR 4.00 0.000085 0.000201 0.000267 0.0000 0.0000 0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N O S
UNIT 92.00 108.00 12.00 20.00 4.00
REM CrysAlisPro recorded range (K): Min=99.3; max=100.5; aver:99.9
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 25121
_shelx_res_file
;
TITL M4_Mo in P2(1)2(1)2(1)
shelx.res
created by SHELXL-2019/3 at 11:01:03 on 23-May-2024
CELL 0.71073 7.420443 14.963430 22.757981 90.0000 90.0000 90.0000
ZERR 4.00 0.00017 0.0004 0.00054 0.0000 0.0000 0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N O S
UNIT 92 108 12 36 4
TEMP -173
SIZE 0.15 0.05 0.04
SHEL 999 0.6
OMIT 0 7 3
OMIT 4 6 0
OMIT 5 0 8
L.S. 6
FMAP 2
PLAN 10
ACTA 72
CONF
BOND $H
REM Instructions for potential hydrogen bonds
EQIV $1 x-1, y, z
HTAB N1 N3_$1
HTAB C14 O1_$1
HTAB C4 O7_$1
HTAB C5 N3_$1
EQIV $2 -x, y-1/2, -z+3/2
HTAB C1 O10_$2
HTAB C25 O9_$2
EQIV $3 x+1/2, -y+1/2, -z+2
HTAB C10 O9_$3
EQIV $4 x-1/2, -y+1/2, -z+2
HTAB C10 O3_$4
HTAB C12 O8_$3
WGHT 0.058900 0.121700
FVAR 0.30735
C1 1 0.377325 0.229501 0.768888 11.00000 0.01087 0.01613 =
0.01283 -0.00130 0.00087 -0.00025
AFIX 13
H1 2 0.305633 0.178158 0.753244 11.00000 -1.20000
AFIX 0
C2 1 0.411954 0.217949 0.835313 11.00000 0.01083 0.01447 =
0.01317 -0.00123 0.00063 0.00069
AFIX 13
H2 2 0.493689 0.266177 0.849975 11.00000 -1.20000
AFIX 0
C3 1 0.231431 0.221609 0.867351 11.00000 0.01233 0.01616 =
0.01101 -0.00130 0.00084 -0.00133
AFIX 13
H3 2 0.156478 0.168366 0.856960 11.00000 -1.20000
AFIX 0
C4 1 0.131133 0.307604 0.852092 11.00000 0.01026 0.01519 =
0.01493 -0.00229 0.00025 -0.00124
AFIX 13
H4 2 0.008781 0.307097 0.870508 11.00000 -1.20000
AFIX 0
C5 1 0.113973 0.315254 0.785773 11.00000 0.01015 0.01716 =
0.01518 -0.00012 -0.00011 0.00031
AFIX 13
H5 2 0.036989 0.265376 0.770766 11.00000 -1.20000
AFIX 0
C6 1 0.038359 0.403604 0.764584 11.00000 0.01297 0.02067 =
0.02302 0.00348 0.00034 0.00282
AFIX 23
H6A 2 0.114753 0.453639 0.778354 11.00000 -1.20000
H6B 2 0.034313 0.404954 0.721112 11.00000 -1.20000
AFIX 0
C7 1 0.671692 0.129107 0.855308 11.00000 0.01480 0.02226 =
0.01687 -0.00255 -0.00251 0.00345
C8 1 0.731936 0.035662 0.867405 11.00000 0.02448 0.02243 =
0.04674 -0.00368 -0.01091 0.00833
AFIX 137
H8A 2 0.712097 0.021643 0.908968 11.00000 -1.50000
H8B 2 0.860457 0.029971 0.858225 11.00000 -1.50000
H8C 2 0.662784 -0.005941 0.842957 11.00000 -1.50000
AFIX 0
C9 1 0.156138 0.175553 0.964767 11.00000 0.01530 0.02195 =
0.01331 0.00266 0.00159 0.00208
C10 1 0.182934 0.200079 1.027755 11.00000 0.01839 0.03750 =
0.01301 0.00037 0.00088 0.00252
AFIX 137
H10A 2 0.309037 0.216918 1.034168 11.00000 -1.50000
H10B 2 0.152722 0.148837 1.052697 11.00000 -1.50000
H10C 2 0.104629 0.250583 1.037745 11.00000 -1.50000
AFIX 0
C11 1 0.182204 0.418011 0.926420 11.00000 0.01950 0.01807 =
0.02113 -0.00570 0.00189 -0.00029
C12 1 0.305872 0.490474 0.946015 11.00000 0.02757 0.01947 =
0.02280 -0.00414 -0.00359 -0.00370
AFIX 137
H12A 2 0.393763 0.466129 0.973886 11.00000 -1.50000
H12B 2 0.235980 0.537817 0.965146 11.00000 -1.50000
H12C 2 0.369274 0.515173 0.911908 11.00000 -1.50000
AFIX 0
C13 1 -0.234409 0.481850 0.767806 11.00000 0.01652 0.01676 =
0.02819 -0.00479 -0.00500 0.00290
C14 1 -0.422025 0.481915 0.792430 11.00000 0.01582 0.02273 =
0.04872 -0.00607 0.00024 0.00236
AFIX 137
H14A 2 -0.488383 0.430260 0.777176 11.00000 -1.50000
H14B 2 -0.483761 0.537043 0.780799 11.00000 -1.50000
H14C 2 -0.416446 0.478483 0.835394 11.00000 -1.50000
AFIX 0
C15 1 0.561880 0.204575 0.659709 11.00000 0.00990 0.01736 =
0.01279 -0.00032 0.00012 -0.00018
C16 1 0.868486 0.197251 0.652289 11.00000 0.01212 0.02894 =
0.01243 -0.00341 0.00116 0.00082
C21 1 0.368875 0.167073 0.576474 11.00000 0.01061 0.01957 =
0.01382 -0.00027 -0.00128 0.00056
C22 1 0.460868 0.205696 0.529581 11.00000 0.01447 0.02406 =
0.01558 0.00312 -0.00285 -0.00406
AFIX 43
H22 2 0.544346 0.252735 0.536297 11.00000 -1.20000
AFIX 0
C23 1 0.429587 0.174864 0.472813 11.00000 0.01733 0.02880 =
0.01368 0.00320 -0.00165 -0.00153
AFIX 43
H23 2 0.494175 0.200657 0.441010 11.00000 -1.20000
AFIX 0
C24 1 0.305849 0.107106 0.461553 11.00000 0.01710 0.02363 =
0.01545 -0.00204 -0.00262 0.00311
C25 1 0.213095 0.069762 0.509049 11.00000 0.01710 0.02078 =
0.01879 -0.00273 -0.00199 -0.00116
AFIX 43
H25 2 0.127528 0.023683 0.502248 11.00000 -1.20000
AFIX 0
C26 1 0.244420 0.099185 0.566191 11.00000 0.01320 0.02104 =
0.01736 -0.00042 -0.00044 -0.00129
AFIX 43
H26 2 0.181007 0.072996 0.598105 11.00000 -1.20000
AFIX 0
C27 1 0.269323 0.075821 0.399710 11.00000 0.03084 0.03261 =
0.01744 -0.00410 -0.00410 -0.00012
AFIX 137
H27A 2 0.262273 0.010429 0.399076 11.00000 -1.50000
H27B 2 0.367052 0.095674 0.373854 11.00000 -1.50000
H27C 2 0.154905 0.101027 0.386004 11.00000 -1.50000
AFIX 0
S1 5 0.595554 0.234702 0.733623 11.00000 0.01011 0.02345 =
0.01230 -0.00367 0.00084 -0.00192
O1 4 0.287524 0.311294 0.757968 11.00000 0.01189 0.01697 =
0.01538 0.00136 0.00111 0.00072
O2 4 0.489235 0.131889 0.846436 11.00000 0.01301 0.01615 =
0.01820 -0.00054 -0.00168 0.00124
O3 4 0.269922 0.222119 0.929183 11.00000 0.01525 0.02422 =
0.01032 -0.00039 0.00038 -0.00303
O4 4 0.233581 0.382789 0.873730 11.00000 0.01415 0.01617 =
0.01666 -0.00339 0.00045 -0.00208
O6 4 -0.140135 0.411447 0.788367 11.00000 0.01334 0.02044 =
0.03053 0.00425 0.00061 0.00353
O7 4 0.766187 0.193859 0.852719 11.00000 0.01527 0.02597 =
0.02298 -0.00147 -0.00282 -0.00095
O8 4 0.046615 0.123603 0.946370 11.00000 0.03432 0.03929 =
0.01908 0.00461 0.00039 -0.01932
O9 4 0.053549 0.391906 0.953813 11.00000 0.02880 0.03493 =
0.03473 -0.01617 0.01563 -0.00878
O10 4 -0.172347 0.535615 0.734211 11.00000 0.02905 0.02460 =
0.03665 0.00682 0.00043 0.00772
N1 3 0.398886 0.196286 0.635905 11.00000 0.00940 0.02259 =
0.01351 -0.00163 -0.00099 -0.00044
H01 2 0.304806 0.197011 0.658428 11.00000 0.02868
N2 3 0.707770 0.190050 0.628010 11.00000 0.00943 0.02657 =
0.01275 -0.00333 -0.00009 0.00086
N3 3 1.017351 0.203146 0.668042 11.00000 0.01183 0.04338 =
0.01843 -0.00445 0.00030 0.00051
HKLF 4
REM M4_Mo in P2(1)2(1)2(1)
REM wR2 = 0.0944, GooF = S = 1.041, Restrained GooF = 1.041 for all data
REM R1 = 0.0359 for 11008 Fo > 4sig(Fo) and 0.0426 for all 12241 data
REM 334 parameters refined using 0 restraints
END
WGHT 0.0589 0.1217
REM Highest difference peak 0.452, deepest hole -0.214, 1-sigma level 0.058
Q1 1 0.0204 0.4201 0.9304 11.00000 0.05 0.45
Q2 1 0.4378 0.1969 0.5000 11.00000 0.05 0.42
Q3 1 0.4220 0.1880 0.5557 11.00000 0.05 0.41
Q4 1 0.3038 0.1348 0.5718 11.00000 0.05 0.41
Q5 1 0.2201 0.0821 0.5390 11.00000 0.05 0.41
Q6 1 0.0801 0.3584 0.7740 11.00000 0.05 0.40
Q7 1 0.1789 0.1850 0.9951 11.00000 0.05 0.39
Q8 1 0.2806 0.0941 0.4315 11.00000 0.05 0.39
Q9 1 0.4848 0.2023 0.6466 11.00000 0.05 0.38
Q10 1 0.3688 0.1437 0.4681 11.00000 0.05 0.38
;
_shelx_res_checksum 10757
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.37733(14) 0.22950(8) 0.76889(5) 0.01328(17) Uani d 1 . .
H H1 0.305633 0.178158 0.753244 0.016 Uiso calc 1 . .
C C2 0.41195(15) 0.21795(8) 0.83531(5) 0.01282(17) Uani d 1 . .
H H2 0.493689 0.266177 0.849975 0.015 Uiso calc 1 . .
C C3 0.23143(15) 0.22161(8) 0.86735(5) 0.01317(18) Uani d 1 . .
H H3 0.156478 0.168366 0.856960 0.016 Uiso calc 1 . .
C C4 0.13113(15) 0.30760(8) 0.85209(5) 0.01346(18) Uani d 1 . .
H H4 0.008781 0.307097 0.870508 0.016 Uiso calc 1 . .
C C5 0.11397(15) 0.31525(8) 0.78577(5) 0.01416(18) Uani d 1 . .
H H5 0.036989 0.265376 0.770766 0.017 Uiso calc 1 . .
C C6 0.03836(17) 0.40360(9) 0.76458(6) 0.0189(2) Uani d 1 . .
H H6A 0.114753 0.453639 0.778354 0.023 Uiso calc 1 . .
H H6B 0.034313 0.404954 0.721112 0.023 Uiso calc 1 . .
C C7 0.67169(18) 0.12911(9) 0.85531(6) 0.0180(2) Uani d 1 . .
C C8 0.7319(2) 0.03566(11) 0.86740(9) 0.0312(3) Uani d 1 . .
H H8A 0.712097 0.021643 0.908968 0.047 Uiso calc 1 . .
H H8B 0.860457 0.029971 0.858225 0.047 Uiso calc 1 . .
H H8C 0.662784 -0.005941 0.842957 0.047 Uiso calc 1 . .
C C9 0.15614(17) 0.17555(9) 0.96477(5) 0.0169(2) Uani d 1 . .
C C10 0.18293(19) 0.20008(11) 1.02776(6) 0.0230(3) Uani d 1 . .
H H10A 0.309037 0.216918 1.034168 0.034 Uiso calc 1 . .
H H10B 0.152722 0.148837 1.052697 0.034 Uiso calc 1 . .
H H10C 0.104629 0.250583 1.037745 0.034 Uiso calc 1 . .
C C11 0.18220(19) 0.41801(9) 0.92642(6) 0.0196(2) Uani d 1 . .
C C12 0.3059(2) 0.49047(10) 0.94601(7) 0.0233(3) Uani d 1 . .
H H12A 0.393763 0.466129 0.973886 0.035 Uiso calc 1 . .
H H12B 0.235980 0.537817 0.965146 0.035 Uiso calc 1 . .
H H12C 0.369274 0.515173 0.911908 0.035 Uiso calc 1 . .
C C13 -0.23441(18) 0.48185(9) 0.76781(7) 0.0205(2) Uani d 1 . .
C C14 -0.4220(2) 0.48191(11) 0.79243(9) 0.0291(3) Uani d 1 . .
H H14A -0.488383 0.430260 0.777176 0.044 Uiso calc 1 . .
H H14B -0.483761 0.537043 0.780799 0.044 Uiso calc 1 . .
H H14C -0.416446 0.478483 0.835394 0.044 Uiso calc 1 . .
C C15 0.56188(15) 0.20458(8) 0.65971(5) 0.01335(18) Uani d 1 . .
C C16 0.86849(16) 0.19725(10) 0.65229(5) 0.0178(2) Uani d 1 . .
C C21 0.36887(15) 0.16707(8) 0.57647(5) 0.01467(19) Uani d 1 . .
C C22 0.46087(17) 0.20570(9) 0.52958(5) 0.0180(2) Uani d 1 . .
H H22 0.544346 0.252735 0.536297 0.022 Uiso calc 1 . .
C C23 0.42959(18) 0.17486(10) 0.47281(6) 0.0199(2) Uani d 1 . .
H H23 0.494175 0.200657 0.441010 0.024 Uiso calc 1 . .
C C24 0.30585(18) 0.10711(9) 0.46155(6) 0.0187(2) Uani d 1 . .
C C25 0.21309(19) 0.06976(9) 0.50905(6) 0.0189(2) Uani d 1 . .
H H25 0.127528 0.023683 0.502248 0.023 Uiso calc 1 . .
C C26 0.24442(17) 0.09919(9) 0.56619(5) 0.0172(2) Uani d 1 . .
H H26 0.181007 0.072996 0.598105 0.021 Uiso calc 1 . .
C C27 0.2693(2) 0.07582(11) 0.39971(6) 0.0270(3) Uani d 1 . .
H H27A 0.262273 0.010429 0.399076 0.040 Uiso calc 1 . .
H H27B 0.367052 0.095674 0.373854 0.040 Uiso calc 1 . .
H H27C 0.154905 0.101027 0.386004 0.040 Uiso calc 1 . .
S S1 0.59555(4) 0.23470(2) 0.73362(2) 0.01528(6) Uani d 1 . .
O O1 0.28752(12) 0.31129(6) 0.75797(4) 0.01475(15) Uani d 1 . .
O O2 0.48923(13) 0.13189(6) 0.84644(4) 0.01579(16) Uani d 1 . .
O O3 0.26992(13) 0.22212(7) 0.92918(4) 0.01660(16) Uani d 1 . .
O O4 0.23358(13) 0.38279(6) 0.87373(4) 0.01566(15) Uani d 1 . .
O O6 -0.14014(13) 0.41145(7) 0.78837(5) 0.02144(19) Uani d 1 . .
O O7 0.76619(13) 0.19386(7) 0.85272(5) 0.02141(18) Uani d 1 . .
O O8 0.04661(18) 0.12360(9) 0.94637(5) 0.0309(3) Uani d 1 . .
O O9 0.05355(18) 0.39191(9) 0.95381(6) 0.0328(3) Uani d 1 . .
O O10 -0.17235(17) 0.53562(8) 0.73421(6) 0.0301(2) Uani d 1 . .
N N1 0.39889(14) 0.19629(8) 0.63591(4) 0.01517(17) Uani d 1 . .
H H01 0.305(3) 0.1970(15) 0.6584(10) 0.029(6) Uiso d 1 . .
N N2 0.70777(13) 0.19005(8) 0.62801(4) 0.01625(18) Uani d 1 . .
N N3 1.01735(16) 0.20315(10) 0.66804(5) 0.0245(2) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0109(4) 0.0161(4) 0.0128(4) -0.0002(4) 0.0009(3) -0.0013(4)
C2 0.0108(4) 0.0145(4) 0.0132(4) 0.0007(4) 0.0006(3) -0.0012(3)
C3 0.0123(4) 0.0162(4) 0.0110(4) -0.0013(4) 0.0008(3) -0.0013(3)
C4 0.0103(4) 0.0152(4) 0.0149(4) -0.0012(4) 0.0003(3) -0.0023(4)
C5 0.0102(4) 0.0172(5) 0.0152(4) 0.0003(4) -0.0001(3) -0.0001(4)
C6 0.0130(4) 0.0207(5) 0.0230(5) 0.0028(4) 0.0003(4) 0.0035(4)
C7 0.0148(5) 0.0223(5) 0.0169(5) 0.0034(4) -0.0025(4) -0.0026(4)
C8 0.0245(7) 0.0224(6) 0.0467(9) 0.0083(5) -0.0109(7) -0.0037(6)
C9 0.0153(5) 0.0220(5) 0.0133(4) 0.0021(4) 0.0016(4) 0.0027(4)
C10 0.0184(5) 0.0375(7) 0.0130(5) 0.0025(5) 0.0009(4) 0.0004(5)
C11 0.0195(5) 0.0181(5) 0.0211(5) -0.0003(4) 0.0019(4) -0.0057(4)
C12 0.0276(7) 0.0195(5) 0.0228(6) -0.0037(5) -0.0036(5) -0.0041(5)
C13 0.0165(5) 0.0168(5) 0.0282(6) 0.0029(4) -0.0050(5) -0.0048(5)
C14 0.0158(6) 0.0227(6) 0.0487(9) 0.0024(5) 0.0002(6) -0.0061(6)
C15 0.0099(4) 0.0174(5) 0.0128(4) -0.0002(4) 0.0001(3) -0.0003(3)
C16 0.0121(4) 0.0289(6) 0.0124(4) 0.0008(4) 0.0012(3) -0.0034(4)
C21 0.0106(4) 0.0196(5) 0.0138(4) 0.0006(4) -0.0013(3) -0.0003(4)
C22 0.0145(5) 0.0241(6) 0.0156(5) -0.0041(4) -0.0028(4) 0.0031(4)
C23 0.0173(5) 0.0288(6) 0.0137(5) -0.0015(5) -0.0017(4) 0.0032(4)
C24 0.0171(5) 0.0236(6) 0.0155(5) 0.0031(4) -0.0026(4) -0.0020(4)
C25 0.0171(5) 0.0208(5) 0.0188(5) -0.0012(4) -0.0020(4) -0.0027(4)
C26 0.0132(5) 0.0210(5) 0.0174(5) -0.0013(4) -0.0004(4) -0.0004(4)
C27 0.0308(7) 0.0326(7) 0.0174(5) -0.0001(6) -0.0041(5) -0.0041(5)
S1 0.01011(10) 0.02345(13) 0.01230(10) -0.00192(10) 0.00084(8) -0.00367(9)
O1 0.0119(3) 0.0170(4) 0.0154(4) 0.0007(3) 0.0011(3) 0.0014(3)
O2 0.0130(3) 0.0162(4) 0.0182(4) 0.0012(3) -0.0017(3) -0.0005(3)
O3 0.0152(4) 0.0242(4) 0.0103(3) -0.0030(3) 0.0004(3) -0.0004(3)
O4 0.0142(4) 0.0162(4) 0.0167(4) -0.0021(3) 0.0004(3) -0.0034(3)
O6 0.0133(4) 0.0204(4) 0.0305(5) 0.0035(3) 0.0006(4) 0.0043(4)
O7 0.0153(4) 0.0260(5) 0.0230(4) -0.0010(4) -0.0028(3) -0.0015(4)
O8 0.0343(6) 0.0393(6) 0.0191(4) -0.0193(5) 0.0004(4) 0.0046(4)
O9 0.0288(6) 0.0349(6) 0.0347(6) -0.0088(5) 0.0156(5) -0.0162(5)
O10 0.0291(5) 0.0246(5) 0.0366(6) 0.0077(4) 0.0004(5) 0.0068(5)
N1 0.0094(4) 0.0226(5) 0.0135(4) -0.0004(4) -0.0010(3) -0.0016(3)
N2 0.0094(4) 0.0266(5) 0.0128(4) 0.0009(4) -0.0001(3) -0.0033(4)
N3 0.0118(4) 0.0434(7) 0.0184(5) 0.0005(5) 0.0003(3) -0.0045(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C2 . . 110.32(9) ?
O1 C1 S1 . . 107.84(8) ?
C2 C1 S1 . . 106.88(7) ?
O1 C1 H1 . . 110.6 ?
C2 C1 H1 . . 110.6 ?
S1 C1 H1 . . 110.6 ?
O2 C2 C3 . . 107.41(9) ?
O2 C2 C1 . . 109.91(9) ?
C3 C2 C1 . . 108.53(9) ?
O2 C2 H2 . . 110.3 ?
C3 C2 H2 . . 110.3 ?
C1 C2 H2 . . 110.3 ?
O3 C3 C2 . . 107.09(9) ?
O3 C3 C4 . . 108.39(9) ?
C2 C3 C4 . . 110.46(9) ?
O3 C3 H3 . . 110.3 ?
C2 C3 H3 . . 110.3 ?
C4 C3 H3 . . 110.3 ?
O4 C4 C5 . . 108.92(10) ?
O4 C4 C3 . . 108.81(9) ?
C5 C4 C3 . . 109.29(9) ?
O4 C4 H4 . . 109.9 ?
C5 C4 H4 . . 109.9 ?
C3 C4 H4 . . 109.9 ?
O1 C5 C6 . . 103.17(10) ?
O1 C5 C4 . . 111.07(9) ?
C6 C5 C4 . . 114.40(10) ?
O1 C5 H5 . . 109.3 ?
C6 C5 H5 . . 109.3 ?
C4 C5 H5 . . 109.3 ?
O6 C6 C5 . . 107.04(10) ?
O6 C6 H6A . . 110.3 ?
C5 C6 H6A . . 110.3 ?
O6 C6 H6B . . 110.3 ?
C5 C6 H6B . . 110.3 ?
H6A C6 H6B . . 108.6 ?
O7 C7 O2 . . 123.16(13) ?
O7 C7 C8 . . 126.25(13) ?
O2 C7 C8 . . 110.58(12) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O8 C9 O3 . . 122.95(12) ?
O8 C9 C10 . . 125.76(13) ?
O3 C9 C10 . . 111.26(12) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O9 C11 O4 . . 123.42(13) ?
O9 C11 C12 . . 124.70(13) ?
O4 C11 C12 . . 111.86(12) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O10 C13 O6 . . 123.03(13) ?
O10 C13 C14 . . 126.35(13) ?
O6 C13 C14 . . 110.62(13) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N2 C15 N1 . . 120.52(10) ?
N2 C15 S1 . . 116.65(9) ?
N1 C15 S1 . . 122.82(9) ?
N3 C16 N2 . . 173.13(13) ?
C22 C21 C26 . . 119.94(11) ?
C22 C21 N1 . . 121.23(11) ?
C26 C21 N1 . . 118.83(11) ?
C23 C22 C21 . . 119.49(12) ?
C23 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
C22 C23 C24 . . 121.51(12) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C23 C24 C25 . . 118.27(11) ?
C23 C24 C27 . . 121.11(13) ?
C25 C24 C27 . . 120.61(13) ?
C26 C25 C24 . . 120.90(12) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C25 C26 C21 . . 119.88(12) ?
C25 C26 H26 . . 120.1 ?
C21 C26 H26 . . 120.1 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C15 S1 C1 . . 106.62(5) y
C1 O1 C5 . . 112.36(9) ?
C7 O2 C2 . . 116.69(10) ?
C9 O3 C3 . . 117.18(10) ?
C11 O4 C4 . . 116.97(10) ?
C13 O6 C6 . . 114.31(11) ?
C15 N1 C21 . . 123.47(10) ?
C15 N1 H01 . . 119.4(15) ?
C21 N1 H01 . . 115.8(16) ?
C16 N2 C15 . . 119.97(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.4155(15) ?
C1 C2 . 1.5431(16) ?
C1 S1 . 1.8090(11) y
C1 H1 . 1.0000 ?
C2 O2 . 1.4322(15) ?
C2 C3 . 1.5261(16) ?
C2 H2 . 1.0000 ?
C3 O3 . 1.4359(14) ?
C3 C4 . 1.5265(17) ?
C3 H3 . 1.0000 ?
C4 O4 . 1.4443(14) ?
C4 C5 . 1.5190(16) ?
C4 H4 . 1.0000 ?
C5 O1 . 1.4361(14) ?
C5 C6 . 1.5150(17) ?
C5 H5 . 1.0000 ?
C6 O6 . 1.4356(16) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 O7 . 1.1975(18) ?
C7 O2 . 1.3695(16) ?
C7 C8 . 1.494(2) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 O8 . 1.2000(18) ?
C9 O3 . 1.3617(15) ?
C9 C10 . 1.4930(18) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 O9 . 1.2052(18) ?
C11 O4 . 1.3642(16) ?
C11 C12 . 1.489(2) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 O10 . 1.2016(19) ?
C13 O6 . 1.3484(16) ?
C13 C14 . 1.501(2) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 N2 . 1.3190(15) y
C15 N1 . 1.3311(15) y
C15 S1 . 1.7593(12) y
C16 N3 . 1.1647(16) ?
C16 N2 . 1.3188(16) y
C21 C22 . 1.3924(17) ?
C21 C26 . 1.3927(17) ?
C21 N1 . 1.4388(16) y
C22 C23 . 1.3913(18) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.3917(19) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.3980(19) ?
C24 C27 . 1.5078(19) ?
C25 C26 . 1.3925(18) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
N1 H01 . 0.87(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H01 N3 1_455 0.87(2) 2.15(2) 2.9259(16) 150(2) yes
C14 H14A O1 1_455 0.98 2.47 3.4320(18) 165.3 yes
C4 H4 O7 1_455 1.00 2.51 3.1985(15) 126.1 yes
C5 H5 N3 1_455 1.00 2.52 3.2414(17) 128.7 yes
C1 H1 O10 3_546 1.00 2.37 3.2765(16) 150.6 yes
C25 H25 O9 3_546 0.95 2.59 3.4223(19) 146.9 yes
C10 H10A O9 4_557 0.98 2.45 3.1038(19) 123.5 yes
C10 H10C O3 4_457 0.98 2.63 3.4217(17) 138.3 yes
C12 H12A O8 4_557 0.98 2.53 3.4790(19) 164.0 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O2 . . . . 175.24(9) ?
S1 C1 C2 O2 . . . . -67.78(10) ?
O1 C1 C2 C3 . . . . 58.03(12) ?
S1 C1 C2 C3 . . . . 175.02(7) ?
O2 C2 C3 O3 . . . . 68.38(11) ?
C1 C2 C3 O3 . . . . -172.83(9) ?
O2 C2 C3 C4 . . . . -173.79(9) ?
C1 C2 C3 C4 . . . . -55.00(12) ?
O3 C3 C4 O4 . . . . 52.67(12) ?
C2 C3 C4 O4 . . . . -64.35(11) ?
O3 C3 C4 C5 . . . . 171.50(9) ?
C2 C3 C4 C5 . . . . 54.47(12) ?
O4 C4 C5 O1 . . . . 62.60(12) ?
C3 C4 C5 O1 . . . . -56.15(12) ?
O4 C4 C5 C6 . . . . -53.69(12) ?
C3 C4 C5 C6 . . . . -172.44(10) ?
O1 C5 C6 O6 . . . . 177.48(10) ?
C4 C5 C6 O6 . . . . -61.75(13) y
C26 C21 C22 C23 . . . . -1.10(19) ?
N1 C21 C22 C23 . . . . 179.26(12) ?
C21 C22 C23 C24 . . . . 1.1(2) ?
C22 C23 C24 C25 . . . . -0.4(2) ?
C22 C23 C24 C27 . . . . 178.37(13) ?
C23 C24 C25 C26 . . . . -0.4(2) ?
C27 C24 C25 C26 . . . . -179.13(13) ?
C24 C25 C26 C21 . . . . 0.4(2) ?
C22 C21 C26 C25 . . . . 0.37(19) ?
N1 C21 C26 C25 . . . . -179.98(12) ?
N2 C15 S1 C1 . . . . -169.48(10) ?
N1 C15 S1 C1 . . . . 10.44(12) y
O1 C1 S1 C15 . . . . -83.66(8) y
C2 C1 S1 C15 . . . . 157.73(8) ?
C2 C1 O1 C5 . . . . -61.80(12) ?
S1 C1 O1 C5 . . . . -178.19(7) y
C6 C5 O1 C1 . . . . -175.80(10) ?
C4 C5 O1 C1 . . . . 61.19(12) ?
O7 C7 O2 C2 . . . . -1.84(18) y
C8 C7 O2 C2 . . . . 178.96(12) ?
C3 C2 O2 C7 . . . . -141.16(10) ?
C1 C2 O2 C7 . . . . 100.94(12) y
O8 C9 O3 C3 . . . . 12.60(19) y
C10 C9 O3 C3 . . . . -165.63(11) ?
C2 C3 O3 C9 . . . . -142.63(10) y
C4 C3 O3 C9 . . . . 98.19(12) ?
O9 C11 O4 C4 . . . . -3.0(2) y
C12 C11 O4 C4 . . . . 175.80(11) ?
C5 C4 O4 C11 . . . . 143.06(11) ?
C3 C4 O4 C11 . . . . -97.88(12) y
O10 C13 O6 C6 . . . . -2.8(2) y
C14 C13 O6 C6 . . . . 176.91(12) ?
C5 C6 O6 C13 . . . . -172.45(11) y
N2 C15 N1 C21 . . . . 3.38(19) ?
S1 C15 N1 C21 . . . . -176.54(9) y
C22 C21 N1 C15 . . . . -50.03(18) y
C26 C21 N1 C15 . . . . 130.33(13) ?
N1 C15 N2 C16 . . . . -179.05(13) ?
S1 C15 N2 C16 . . . . 0.87(17) y