#------------------------------------------------------------------------------
#$Date: 2025-03-14 05:12:06 +0200 (Fri, 14 Mar 2025) $
#$Revision: 298435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312784.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_2312784
loop_
_publ_author_name
'Wang, Yan Juan'
'Zhang, Yao'
'Tang, Yuan Yuan'
'Chen, Xiao Gang'
_publ_section_title
;
Halogen-substituted benzylamine crown ether inclusion complexes.
;
_journal_coeditor_code JX3091
_journal_issue 4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229625001986
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C7 H9 Cl N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety 'C7 H9 Cl N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum 'C21 H39 Cl N2 O10 S2'
_chemical_formula_weight 579.11
_chemical_name_common
;
4-Chlorobenzylaminium di(methanesulfonyl)amidate--18-crown-6 (1/1)
;
_chemical_name_systematic
'4-Chlorobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane--1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 110.3050(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.19180(10)
_cell_length_b 17.56730(10)
_cell_length_c 14.9449(2)
_cell_measurement_reflns_used 56447
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 72.9580
_cell_measurement_theta_min 2.5010
_cell_volume 2755.72(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-DW diffractometer with a HyPix-Arc 150 detector'
_diffrn_measurement_method '\w scans'
_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 0.0621
_diffrn_reflns_av_unetI/netI 0.0197
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 104269
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 73.292
_diffrn_reflns_theta_min 4.035
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 3.118
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.64832
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.396
_exptl_crystal_description plate
_exptl_crystal_F_000 1232
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.391
_refine_diff_density_min -0.537
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 339
_refine_ls_number_reflns 5398
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.028
_refine_ls_R_factor_all 0.0383
_refine_ls_R_factor_gt 0.0348
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+1.4882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0953
_refine_ls_wR_factor_ref 0.0978
_reflns_number_gt 4913
_reflns_number_total 5398
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3091sup1.cif
_cod_data_source_block zy-241018-1-100k2_auto
_cod_database_code 2312784
_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 0.652
_shelx_estimated_absorpt_t_max 0.789
_shelx_hkl_file
;
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0 0 1 5.61879 11.3623 36
0 0 1 41.3002 18.8093 131
0 0 -1 7.92337 13.2885 133
0 0 1 12.8064 12.6036 133
0 0 -1 10.4432 12.4919 94
0 0 1 1.42402 12.0625 94
0 0 -1 1.34277 12.9792 137
0 0 1 10.3244 17.3039 135
0 0 1 16.7557 16.1684 138
0 0 1 3.52160 10.8036 87
0 0 -1 0.65001 16.4864 165
0 0 1-1.95517 16.2020 165
0 0 -1-1.33506 13.0700 162
0 0 -1 12.7012 30.3008 19
0 0 -1 16.1354 12.1044 61
0 0 -1 48.3310 10.2542 50
0 0 1 9.06207 15.6062 52
0 0 1 17.4441 12.5417 61
0 0 -1-0.68159 12.2071 148
0 0 -1 10.7761 12.7195 156
0 0 1 8.96996 12.1470 148
0 0 -1 17.9944 16.5208 64
0 0 1 7.21933 15.9136 65
0 0 1 2.68143 13.3093 74
0 0 -1-0.63263 14.4180 63
0 0 -1 14.3218 16.4804 65
0 0 1 4.76469 12.9017 75
0 0 -1 16.6617 14.5224 74
0 0 1 14.4991 15.5500 64
0 0 2 126109. 6507.95 47
0 0 -2 112682. 6506.36 47
0 0 2 127194. 6507.59 131
0 0 -2 119677. 6505.96 133
0 0 2 132138. 6506.21 129
0 0 -2 118079. 6505.89 137
0 0 2 131423. 6506.98 135
0 0 2 122157. 6507.63 94
0 0 -2 117153. 6523.00 19
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0 0 -2 117567. 6501.07 50
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0 0 -2 107521. 6505.53 74
0 0 2 122038. 6505.96 65
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0 0 -2 116646. 6504.51 63
0 0 -3 22.5125 37.5068 149
0 0 -3 18.5283 39.0588 148
0 0 3 35.8162 61.5426 152
0 0 3 15.0852 48.3962 47
0 0 3-11.2534 41.4129 40
0 0 -3 17.9585 47.0524 47
0 0 -3 10.4166 47.0091 46
0 0 3 21.5178 35.8671 41
0 0 -3 13.2577 35.5869 36
0 0 -3 19.4724 46.7571 45
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0 0 -3 3.94630 39.0293 133
0 0 -3 20.1792 46.0587 125
0 0 3 6.33584 57.8303 131
0 0 -3 2.52372 56.7409 80
0 0 -3-18.8072 45.4753 81
0 0 -3 2.22037 46.4125 97
0 0 3 4.43759 38.2613 94
0 0 3-1.98691 54.4073 135
0 0 -3 30.3328 39.5659 137
0 0 -3-3.81130 38.8929 86
0 0 3 12.8930 56.9203 85
0 0 -3-2.27526 48.4033 161
0 0 -3-6.00129 39.6901 162
0 0 -3 44.3588 28.6432 50
0 0 3 2.00139 43.7516 60
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0 0 3 42.7041 37.5318 61
0 0 -3 50.9092 25.9957 49
0 0 -3 58.5450 99.4188 19
0 0 3 37.5066 47.4048 64
0 0 -3-1.95489 42.3029 66
0 0 3 38.3013 51.9131 65
0 0 3 14.7413 41.5255 75
0 0 -3 13.8532 47.8653 65
0 0 3 2.07657 41.7007 74
0 0 -3 11.4048 40.9210 63
0 0 -3-12.6881 46.9778 64
0 0 -3 107.494 80.4953 5
0 0 -3 2.23093 43.9899 124
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0 -1 -1 3178.81 186.740 1
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4 1 1 48.0050 90.0673 21
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4 -1 2 1818.99 142.856 174
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4 1 2 1493.10 174.242 121
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4 -1 2 1752.64 149.300 120
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4 -1 2 1980.88 146.135 119
-4 -1 -2 1989.46 187.026 34
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4 1 2 1495.84 160.642 39
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4 -1 2 1711.98 175.662 108
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4 -1 2 2230.58 204.312 29
4 -1 2 1363.08 169.018 33
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4 1 2 1678.22 151.877 85
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4 -1 2 1523.52 308.545 2
4 1 2 1167.31 269.592 2
4 -1 2 1909.78 265.193 20
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4 1 3 35752.0 2004.75 122
4 -1 3 37522.4 2001.68 122
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4 -1 3 32053.4 2000.92 121
4 1 3 31995.0 2003.16 121
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4 1 3 36559.3 1991.10 120
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-4 -1 -3 37634.9 1992.85 40
-4 -1 -3 36286.8 1982.10 46
4 1 3 37560.2 2002.87 39
4 -1 3 37619.5 1994.12 39
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4 -1 3 33071.7 2002.06 108
4 1 3 33626.7 2006.17 106
4 -1 3 36516.3 2009.42 106
4 -1 3 32753.4 2008.90 107
4 1 3 32558.0 2010.13 107
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4 -1 3 34977.5 1972.13 85
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4 1 3 33945.4 1985.37 175
4 -1 3 35087.1 1975.40 175
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10 -10 0 348.286 189.349 30
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0 0 0 0.00 0.00 0
TITL zy-241018-1-100K2_auto in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 11.191880 17.567365 14.944873 90.0000 110.3049 90.0000
ZERR 31.00 0.000124 0.000137 0.000148 0.0000 0.0012 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O S Cl
UNIT 31.00 31.00 31.00 31.00 31.00 31.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 90283
_shelx_res_file
;
TITL zy-241018-1-100k2_auto_a.res in P2(1)/n
zy-241018-1-100k2_auto.res
created by SHELXL-2018/3 at 09:03:43 on 10-Mar-2025
REM Old TITL zy-241018-1-100K2_auto in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.131, Rweak 0.006, Alpha 0.028
REM 0.694 for 194 systematic absences, Orientation as input
REM Formula found by SHELXT: C1 N1 N1 Cl3
CELL 1.54184 11.1918 17.5673 14.9449 90 110.305 90
ZERR 4 0.0001 0.0001 0.0002 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl N O S
UNIT 84 156 4 8 40 8
L.S. 4
PLAN 7
SIZE 0.1 0.15 0.08
TEMP -173
CONF
HTAB N1 O1
HTAB N1 O3
HTAB N1 O5
BOND
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.053800 1.488300
FVAR 3.16775
CL1 3 0.362788 0.903881 0.366898 11.00000 0.03789 0.01966 =
0.03078 0.00270 0.00743 0.00243
N1 4 0.288832 0.518995 0.294669 11.00000 0.02311 0.01985 =
0.02261 -0.00105 0.00779 -0.00018
H1C 2 0.308810 0.529439 0.239977 11.00000 0.03677
H1D 2 0.299553 0.467852 0.306769 11.00000 0.03148
H1E 2 0.202638 0.529577 0.277514 11.00000 0.05048
C13 1 0.366622 0.562890 0.379543 11.00000 0.02837 0.01936 =
0.01966 -0.00129 0.00315 -0.00060
AFIX 23
H13A 2 0.457102 0.548233 0.395771 11.00000 -1.20000
H13B 2 0.340434 0.548780 0.434176 11.00000 -1.20000
AFIX 0
C14 1 0.355419 0.647898 0.366315 11.00000 0.02312 0.02235 =
0.01796 -0.00170 0.00305 -0.00161
C15 1 0.271576 0.688921 0.397906 11.00000 0.02270 0.02862 =
0.02329 -0.00057 0.00872 -0.00305
AFIX 43
H15 2 0.214364 0.662656 0.421418 11.00000 -1.20000
AFIX 0
C16 1 0.270591 0.767929 0.395446 11.00000 0.02292 0.02798 =
0.02391 -0.00214 0.00869 0.00288
AFIX 43
H16 2 0.213705 0.795951 0.417534 11.00000 -1.20000
AFIX 0
C17 1 0.353901 0.805105 0.360267 11.00000 0.02416 0.02080 =
0.02039 0.00087 0.00347 0.00079
C18 1 0.435449 0.765921 0.325361 11.00000 0.02473 0.02723 =
0.02752 0.00071 0.01245 -0.00246
AFIX 43
H18 2 0.489991 0.792448 0.299522 11.00000 -1.20000
AFIX 0
C19 1 0.435950 0.686775 0.328879 11.00000 0.02440 0.02706 =
0.02619 -0.00268 0.01176 0.00154
AFIX 43
H19 2 0.491771 0.658950 0.305517 11.00000 -1.20000
AFIX 0
S1 6 0.154040 0.732245 0.621692 11.00000 0.02104 0.02487 =
0.01969 -0.00203 0.00688 0.00073
S2 6 0.268426 0.754799 0.816164 11.00000 0.01979 0.03137 =
0.01821 0.00047 0.00662 -0.00119
O7 5 0.245957 0.782869 0.605231 11.00000 0.04351 0.03718 =
0.02501 -0.00162 0.01492 -0.01442
O8 5 0.118227 0.667409 0.558553 11.00000 0.02779 0.03134 =
0.02729 -0.00915 0.01007 -0.00343
O9 5 0.219532 0.831905 0.803995 11.00000 0.02892 0.03323 =
0.02765 -0.00671 0.00810 0.00278
O10 5 0.267006 0.716038 0.900956 11.00000 0.03283 0.05174 =
0.02178 0.00789 0.00872 -0.00551
N2 4 0.197981 0.700490 0.728176 11.00000 0.02461 0.02437 =
0.02386 0.00132 0.00833 -0.00194
C20 1 0.014284 0.784828 0.604153 11.00000 0.03529 0.05553 =
0.02689 -0.00858 -0.00111 0.02200
AFIX 137
H20A 2 -0.019531 0.802907 0.538057 11.00000 -1.50000
H20B 2 0.033555 0.828526 0.647611 11.00000 -1.50000
H20C 2 -0.049163 0.752394 0.617005 11.00000 -1.50000
AFIX 0
C21 1 0.429242 0.760539 0.824925 11.00000 0.02165 0.04082 =
0.02631 -0.00042 0.00661 -0.00130
AFIX 137
H21A 2 0.434779 0.784926 0.767516 11.00000 -1.50000
H21B 2 0.465455 0.709199 0.830975 11.00000 -1.50000
H21C 2 0.476959 0.790683 0.881158 11.00000 -1.50000
AFIX 0
O1 5 0.391125 0.385722 0.409392 11.00000 0.04829 0.02037 =
0.03040 0.00126 0.00354 0.00107
O2 5 0.140909 0.430144 0.382676 11.00000 0.05170 0.03746 =
0.03414 -0.00042 0.02612 -0.00711
O3 5 0.025815 0.551176 0.260266 11.00000 0.02388 0.02768 =
0.05651 -0.00482 0.01511 -0.00074
O4 5 0.121651 0.578476 0.109137 11.00000 0.04626 0.02123 =
0.03249 0.00477 0.00082 -0.00092
O5 5 0.382418 0.548130 0.137368 11.00000 0.04714 0.03450 =
0.02769 -0.00425 0.01958 -0.00849
O6 5 0.487715 0.427649 0.261776 11.00000 0.02603 0.04048 =
0.04050 -0.00542 0.00984 0.00657
C1 1 0.305117 0.340488 0.439510 11.00000 0.06701 0.02796 =
0.03067 0.00920 -0.00030 -0.01322
AFIX 23
H1A 2 0.353779 0.308643 0.494805 11.00000 -1.20000
H1B 2 0.255467 0.306372 0.387060 11.00000 -1.20000
AFIX 0
C2 1 0.217598 0.391771 0.466444 11.00000 0.07549 0.04275 =
0.02544 0.00103 0.01836 -0.02523
AFIX 23
H2A 2 0.163390 0.361870 0.493628 11.00000 -1.20000
H2B 2 0.267044 0.428997 0.514894 11.00000 -1.20000
AFIX 0
C3 1 0.046251 0.477722 0.397911 11.00000 0.07123 0.03838 =
0.07448 -0.01355 0.06016 -0.01637
AFIX 23
H3A 2 0.087107 0.522129 0.437512 11.00000 -1.20000
H3B 2 -0.001236 0.448961 0.431754 11.00000 -1.20000
AFIX 0
C4 1 -0.042033 0.503679 0.303865 11.00000 0.03678 0.03708 =
0.09593 -0.01220 0.04225 -0.00713
AFIX 23
H4A 2 -0.077632 0.459171 0.262584 11.00000 -1.20000
H4B 2 -0.113506 0.532457 0.312200 11.00000 -1.20000
AFIX 0
C5 1 -0.050722 0.573650 0.165811 11.00000 0.02718 0.03189 =
0.06873 -0.01244 -0.00569 0.00860
AFIX 23
H5A 2 -0.126878 0.601531 0.167308 11.00000 -1.20000
H5B 2 -0.079642 0.528061 0.125070 11.00000 -1.20000
AFIX 0
C6 1 0.026073 0.623410 0.125928 11.00000 0.05018 0.02401 =
0.04345 -0.00072 -0.00978 0.01076
AFIX 23
H6A 2 -0.029457 0.646708 0.065486 11.00000 -1.20000
H6B 2 0.066016 0.664770 0.171486 11.00000 -1.20000
AFIX 0
C7 1 0.193934 0.619935 0.063824 11.00000 0.06072 0.03219 =
0.03315 0.01208 -0.00447 -0.01567
AFIX 23
H7A 2 0.238035 0.662989 0.104738 11.00000 -1.20000
H7B 2 0.136849 0.640737 0.002268 11.00000 -1.20000
AFIX 0
C8 1 0.289030 0.567734 0.047296 11.00000 0.07145 0.04285 =
0.02185 0.00017 0.01248 -0.02613
AFIX 23
H8A 2 0.246071 0.521160 0.014207 11.00000 -1.20000
H8B 2 0.330579 0.593030 0.006592 11.00000 -1.20000
AFIX 0
C9 1 0.478490 0.499055 0.127348 11.00000 0.06557 0.04750 =
0.05808 -0.01480 0.04831 -0.01160
AFIX 23
H9A 2 0.529480 0.526529 0.095181 11.00000 -1.20000
H9B 2 0.438396 0.454495 0.087747 11.00000 -1.20000
AFIX 0
C10 1 0.562505 0.473221 0.223297 11.00000 0.03415 0.04867 =
0.07483 -0.01858 0.03325 -0.00244
AFIX 23
H10A 2 0.634713 0.443285 0.218020 11.00000 -1.20000
H10B 2 0.597082 0.517612 0.265080 11.00000 -1.20000
AFIX 0
C11 1 0.560691 0.390575 0.348462 11.00000 0.03193 0.04745 =
0.04216 -0.01453 -0.00492 0.01937
AFIX 23
H11A 2 0.599909 0.428869 0.398694 11.00000 -1.20000
H11B 2 0.629655 0.360206 0.338673 11.00000 -1.20000
AFIX 0
C12 1 0.474614 0.340073 0.378171 11.00000 0.05575 0.02607 =
0.03392 -0.00395 -0.00834 0.01626
AFIX 23
H12A 2 0.424332 0.307812 0.323837 11.00000 -1.20000
H12B 2 0.525487 0.306331 0.430613 11.00000 -1.20000
AFIX 0
HKLF 4
REM zy-241018-1-100k2_auto_a.res in P2(1)/n
REM wR2 = 0.0978, GooF = S = 1.028, Restrained GooF = 1.028 for all data
REM R1 = 0.0348 for 4913 Fo > 4sig(Fo) and 0.0383 for all 5398 data
REM 339 parameters refined using 0 restraints
END
WGHT 0.0538 1.4883
REM Highest difference peak 0.391, deepest hole -0.537, 1-sigma level 0.052
Q1 1 0.1797 0.7239 0.6851 11.00000 0.05 0.39
Q2 1 0.2252 0.7367 0.7533 11.00000 0.05 0.34
Q3 1 0.3661 0.6041 0.3730 11.00000 0.05 0.27
Q4 1 0.4059 0.9048 0.4393 11.00000 0.05 0.26
Q5 1 0.2947 0.7456 0.8818 11.00000 0.05 0.26
Q6 1 0.3003 0.9389 0.2959 11.00000 0.05 0.25
Q7 1 0.4010 0.5504 0.4174 11.00000 0.05 0.25
;
_shelx_res_checksum 90879
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl Cl1 0.36279(4) 0.90388(2) 0.36690(3) 0.03062(12) Uani d 1 . .
N N1 0.28883(13) 0.51899(8) 0.29467(10) 0.0219(3) Uani d 1 . .
H H1C 0.309(2) 0.5294(12) 0.2400(15) 0.037(5) Uiso d 1 . .
H H1D 0.2996(18) 0.4679(12) 0.3068(14) 0.031(5) Uiso d 1 . .
H H1E 0.203(2) 0.5296(13) 0.2775(16) 0.050(7) Uiso d 1 . .
C C13 0.36662(16) 0.56289(9) 0.37954(11) 0.0238(3) Uani d 1 . .
H H13A 0.457102 0.548233 0.395771 0.029 Uiso calc 1 . .
H H13B 0.340434 0.548780 0.434176 0.029 Uiso calc 1 . .
C C14 0.35542(15) 0.64790(9) 0.36631(10) 0.0222(3) Uani d 1 . .
C C15 0.27158(15) 0.68892(9) 0.39791(11) 0.0247(3) Uani d 1 . .
H H15 0.214364 0.662656 0.421418 0.030 Uiso calc 1 . .
C C16 0.27059(16) 0.76793(9) 0.39545(12) 0.0248(3) Uani d 1 . .
H H16 0.213705 0.795951 0.417534 0.030 Uiso calc 1 . .
C C17 0.35390(15) 0.80510(9) 0.36027(11) 0.0229(3) Uani d 1 . .
C C18 0.43545(16) 0.76592(9) 0.32536(12) 0.0256(3) Uani d 1 . .
H H18 0.489991 0.792448 0.299522 0.031 Uiso calc 1 . .
C C19 0.43595(15) 0.68677(9) 0.32888(11) 0.0251(3) Uani d 1 . .
H H19 0.491771 0.658950 0.305517 0.030 Uiso calc 1 . .
S S1 0.15404(4) 0.73225(2) 0.62169(3) 0.02192(11) Uani d 1 . .
S S2 0.26843(4) 0.75480(2) 0.81616(3) 0.02312(11) Uani d 1 . .
O O7 0.24596(13) 0.78287(7) 0.60523(8) 0.0344(3) Uani d 1 . .
O O8 0.11823(11) 0.66741(7) 0.55855(8) 0.0287(3) Uani d 1 . .
O O9 0.21953(11) 0.83191(7) 0.80399(8) 0.0304(3) Uani d 1 . .
O O10 0.26701(12) 0.71604(8) 0.90096(8) 0.0356(3) Uani d 1 . .
N N2 0.19798(13) 0.70049(7) 0.72818(9) 0.0243(3) Uani d 1 . .
C C20 0.01428(19) 0.78483(13) 0.60415(13) 0.0424(5) Uani d 1 . .
H H20A -0.019531 0.802907 0.538057 0.064 Uiso calc 1 . .
H H20B 0.033555 0.828526 0.647611 0.064 Uiso calc 1 . .
H H20C -0.049163 0.752394 0.617005 0.064 Uiso calc 1 . .
C C21 0.42924(16) 0.76054(10) 0.82493(13) 0.0300(4) Uani d 1 . .
H H21A 0.434779 0.784926 0.767516 0.045 Uiso calc 1 . .
H H21B 0.465455 0.709199 0.830975 0.045 Uiso calc 1 . .
H H21C 0.476959 0.790683 0.881158 0.045 Uiso calc 1 . .
O O1 0.39113(13) 0.38572(7) 0.40939(9) 0.0357(3) Uani d 1 . .
O O2 0.14091(13) 0.43014(7) 0.38268(9) 0.0382(3) Uani d 1 . .
O O3 0.02582(11) 0.55118(7) 0.26027(10) 0.0357(3) Uani d 1 . .
O O4 0.12165(13) 0.57848(7) 0.10914(9) 0.0367(3) Uani d 1 . .
O O5 0.38242(13) 0.54813(7) 0.13737(9) 0.0347(3) Uani d 1 . .
O O6 0.48772(12) 0.42765(7) 0.26178(9) 0.0361(3) Uani d 1 . .
C C1 0.3051(2) 0.34049(11) 0.43951(14) 0.0464(6) Uani d 1 . .
H H1A 0.353779 0.308643 0.494805 0.056 Uiso calc 1 . .
H H1B 0.255467 0.306372 0.387060 0.056 Uiso calc 1 . .
C C2 0.2176(2) 0.39177(12) 0.46644(13) 0.0477(6) Uani d 1 . .
H H2A 0.163390 0.361870 0.493628 0.057 Uiso calc 1 . .
H H2B 0.267044 0.428997 0.514894 0.057 Uiso calc 1 . .
C C3 0.0463(2) 0.47772(12) 0.39791(18) 0.0522(6) Uani d 1 . .
H H3A 0.087107 0.522129 0.437512 0.063 Uiso calc 1 . .
H H3B -0.001236 0.448961 0.431754 0.063 Uiso calc 1 . .
C C4 -0.0420(2) 0.50368(12) 0.3039(2) 0.0515(6) Uani d 1 . .
H H4A -0.077632 0.459171 0.262584 0.062 Uiso calc 1 . .
H H4B -0.113506 0.532457 0.312200 0.062 Uiso calc 1 . .
C C5 -0.05072(18) 0.57365(11) 0.16581(17) 0.0485(6) Uani d 1 . .
H H5A -0.126878 0.601531 0.167308 0.058 Uiso calc 1 . .
H H5B -0.079642 0.528061 0.125070 0.058 Uiso calc 1 . .
C C6 0.0261(2) 0.62341(11) 0.12593(15) 0.0461(5) Uani d 1 . .
H H6A -0.029457 0.646708 0.065486 0.055 Uiso calc 1 . .
H H6B 0.066016 0.664770 0.171486 0.055 Uiso calc 1 . .
C C7 0.1939(2) 0.61993(11) 0.06382(14) 0.0475(6) Uani d 1 . .
H H7A 0.238035 0.662989 0.104738 0.057 Uiso calc 1 . .
H H7B 0.136849 0.640737 0.002268 0.057 Uiso calc 1 . .
C C8 0.2890(2) 0.56773(12) 0.04730(13) 0.0464(6) Uani d 1 . .
H H8A 0.246071 0.521160 0.014207 0.056 Uiso calc 1 . .
H H8B 0.330579 0.593030 0.006592 0.056 Uiso calc 1 . .
C C9 0.4785(2) 0.49906(13) 0.12735(17) 0.0500(6) Uani d 1 . .
H H9A 0.529480 0.526529 0.095181 0.060 Uiso calc 1 . .
H H9B 0.438396 0.454495 0.087747 0.060 Uiso calc 1 . .
C C10 0.5625(2) 0.47322(13) 0.22330(18) 0.0488(6) Uani d 1 . .
H H10A 0.634713 0.443285 0.218020 0.059 Uiso calc 1 . .
H H10B 0.597082 0.517612 0.265080 0.059 Uiso calc 1 . .
C C11 0.56069(19) 0.39058(12) 0.34846(15) 0.0452(5) Uani d 1 . .
H H11A 0.599909 0.428869 0.398694 0.054 Uiso calc 1 . .
H H11B 0.629655 0.360206 0.338673 0.054 Uiso calc 1 . .
C C12 0.4746(2) 0.34007(11) 0.37817(14) 0.0449(5) Uani d 1 . .
H H12A 0.424332 0.307812 0.323837 0.054 Uiso calc 1 . .
H H12B 0.525487 0.306331 0.430613 0.054 Uiso calc 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
Cl1 0.0379(2) 0.0197(2) 0.0308(2) 0.00243(15) 0.00743(17) 0.00270(14)
N1 0.0231(7) 0.0199(7) 0.0226(7) -0.0002(5) 0.0078(6) -0.0010(5)
C13 0.0284(8) 0.0194(8) 0.0197(7) -0.0006(6) 0.0032(6) -0.0013(6)
C14 0.0231(8) 0.0224(8) 0.0180(7) -0.0016(6) 0.0031(6) -0.0017(6)
C15 0.0227(8) 0.0286(8) 0.0233(8) -0.0031(6) 0.0087(6) -0.0006(6)
C16 0.0229(8) 0.0280(8) 0.0239(8) 0.0029(6) 0.0087(7) -0.0021(6)
C17 0.0242(8) 0.0208(8) 0.0204(7) 0.0008(6) 0.0035(6) 0.0009(6)
C18 0.0247(8) 0.0272(8) 0.0275(9) -0.0025(6) 0.0124(7) 0.0007(6)
C19 0.0244(8) 0.0271(8) 0.0262(8) 0.0015(6) 0.0118(6) -0.0027(6)
S1 0.0210(2) 0.0249(2) 0.01969(19) 0.00073(14) 0.00688(15) -0.00203(14)
S2 0.0198(2) 0.0314(2) 0.0182(2) -0.00119(15) 0.00662(15) 0.00047(14)
O7 0.0435(7) 0.0372(7) 0.0250(6) -0.0144(6) 0.0149(6) -0.0016(5)
O8 0.0278(6) 0.0313(6) 0.0273(6) -0.0034(5) 0.0101(5) -0.0091(5)
O9 0.0289(6) 0.0332(6) 0.0277(6) 0.0028(5) 0.0081(5) -0.0067(5)
O10 0.0328(7) 0.0517(8) 0.0218(6) -0.0055(6) 0.0087(5) 0.0079(5)
N2 0.0246(7) 0.0244(7) 0.0239(7) -0.0019(5) 0.0083(5) 0.0013(5)
C20 0.0353(10) 0.0555(12) 0.0269(9) 0.0220(9) -0.0011(8) -0.0086(8)
C21 0.0217(8) 0.0408(10) 0.0263(9) -0.0013(7) 0.0066(7) -0.0004(7)
O1 0.0483(8) 0.0204(6) 0.0304(6) 0.0011(5) 0.0035(6) 0.0013(5)
O2 0.0517(8) 0.0375(7) 0.0341(7) -0.0071(6) 0.0261(6) -0.0004(5)
O3 0.0239(6) 0.0277(6) 0.0565(8) -0.0007(5) 0.0151(6) -0.0048(6)
O4 0.0463(8) 0.0212(6) 0.0325(7) -0.0009(5) 0.0008(6) 0.0048(5)
O5 0.0471(8) 0.0345(7) 0.0277(6) -0.0085(6) 0.0196(6) -0.0043(5)
O6 0.0260(6) 0.0405(7) 0.0405(7) 0.0066(5) 0.0098(5) -0.0054(6)
C1 0.0670(14) 0.0280(9) 0.0307(10) -0.0132(9) -0.0003(9) 0.0092(7)
C2 0.0755(16) 0.0428(11) 0.0254(9) -0.0252(11) 0.0184(10) 0.0010(8)
C3 0.0712(15) 0.0384(11) 0.0745(16) -0.0164(11) 0.0602(14) -0.0136(11)
C4 0.0368(11) 0.0371(11) 0.0959(19) -0.0071(9) 0.0423(12) -0.0122(11)
C5 0.0272(10) 0.0319(10) 0.0687(15) 0.0086(8) -0.0057(9) -0.0124(9)
C6 0.0502(12) 0.0240(9) 0.0435(11) 0.0108(8) -0.0098(9) -0.0007(8)
C7 0.0607(14) 0.0322(10) 0.0332(10) -0.0157(9) -0.0045(9) 0.0121(8)
C8 0.0714(15) 0.0428(11) 0.0218(9) -0.0261(11) 0.0125(9) 0.0002(8)
C9 0.0656(15) 0.0475(12) 0.0581(13) -0.0116(11) 0.0483(12) -0.0148(10)
C10 0.0341(10) 0.0487(12) 0.0748(15) -0.0024(9) 0.0333(11) -0.0186(11)
C11 0.0319(10) 0.0474(11) 0.0422(11) 0.0194(9) -0.0049(8) -0.0145(9)
C12 0.0558(13) 0.0261(9) 0.0339(10) 0.0163(9) -0.0083(9) -0.0040(8)
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'
Cl Cl 0.3639 0.7018 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1C N1 H1D . . 108.0(17) ?
H1C N1 H1E . . 105.1(19) ?
H1D N1 H1E . . 107.7(19) ?
C13 N1 H1C . . 113.4(13) ?
C13 N1 H1D . . 110.1(12) ?
C13 N1 H1E . . 112.2(14) ?
N1 C13 H13A . . 108.8 ?
N1 C13 H13B . . 108.8 ?
N1 C13 C14 . . 113.97(12) ?
H13A C13 H13B . . 107.7 ?
C14 C13 H13A . . 108.8 ?
C14 C13 H13B . . 108.8 ?
C15 C14 C13 . . 120.34(15) ?
C15 C14 C19 . . 119.30(15) ?
C19 C14 C13 . . 120.18(15) ?
C14 C15 H15 . . 119.7 ?
C16 C15 C14 . . 120.64(15) ?
C16 C15 H15 . . 119.7 ?
C15 C16 H16 . . 120.6 ?
C17 C16 C15 . . 118.81(15) ?
C17 C16 H16 . . 120.6 ?
C16 C17 Cl1 . . 118.84(12) ?
C18 C17 Cl1 . . 119.10(12) ?
C18 C17 C16 . . 121.94(15) ?
C17 C18 H18 . . 120.7 ?
C17 C18 C19 . . 118.56(15) ?
C19 C18 H18 . . 120.7 ?
C14 C19 H19 . . 119.7 ?
C18 C19 C14 . . 120.68(15) ?
C18 C19 H19 . . 119.7 ?
O7 S1 O8 . . 115.28(7) ?
O7 S1 N2 . . 113.22(7) ?
O7 S1 C20 . . 107.51(10) ?
O8 S1 N2 . . 107.20(7) ?
O8 S1 C20 . . 106.65(9) ?
N2 S1 C20 . . 106.45(9) ?
O9 S2 N2 . . 113.51(7) ?
O9 S2 C21 . . 106.71(8) ?
O10 S2 O9 . . 115.63(8) ?
O10 S2 N2 . . 106.79(8) ?
O10 S2 C21 . . 106.50(8) ?
N2 S2 C21 . . 107.20(8) ?
S2 N2 S1 . . 120.45(8) ?
S1 C20 H20A . . 109.5 ?
S1 C20 H20B . . 109.5 ?
S1 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
S2 C21 H21A . . 109.5 ?
S2 C21 H21B . . 109.5 ?
S2 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C12 O1 C1 . . 112.20(15) ?
C2 O2 C3 . . 113.11(16) ?
C4 O3 C5 . . 112.37(16) ?
C6 O4 C7 . . 112.78(15) ?
C9 O5 C8 . . 112.21(16) ?
C10 O6 C11 . . 113.20(16) ?
O1 C1 H1A . . 109.9 ?
O1 C1 H1B . . 109.9 ?
O1 C1 C2 . . 109.03(15) ?
H1A C1 H1B . . 108.3 ?
C2 C1 H1A . . 109.9 ?
C2 C1 H1B . . 109.9 ?
O2 C2 C1 . . 107.63(15) ?
O2 C2 H2A . . 110.2 ?
O2 C2 H2B . . 110.2 ?
C1 C2 H2A . . 110.2 ?
C1 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
O2 C3 H3A . . 110.0 ?
O2 C3 H3B . . 110.0 ?
O2 C3 C4 . . 108.43(17) ?
H3A C3 H3B . . 108.4 ?
C4 C3 H3A . . 110.0 ?
C4 C3 H3B . . 110.0 ?
O3 C4 C3 . . 109.11(17) ?
O3 C4 H4A . . 109.9 ?
O3 C4 H4B . . 109.9 ?
C3 C4 H4A . . 109.9 ?
C3 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
O3 C5 H5A . . 109.9 ?
O3 C5 H5B . . 109.9 ?
O3 C5 C6 . . 109.05(15) ?
H5A C5 H5B . . 108.3 ?
C6 C5 H5A . . 109.9 ?
C6 C5 H5B . . 109.9 ?
O4 C6 C5 . . 108.63(15) ?
O4 C6 H6A . . 110.0 ?
O4 C6 H6B . . 110.0 ?
C5 C6 H6A . . 110.0 ?
C5 C6 H6B . . 110.0 ?
H6A C6 H6B . . 108.3 ?
O4 C7 H7A . . 109.9 ?
O4 C7 H7B . . 109.9 ?
O4 C7 C8 . . 108.72(15) ?
H7A C7 H7B . . 108.3 ?
C8 C7 H7A . . 109.9 ?
C8 C7 H7B . . 109.9 ?
O5 C8 C7 . . 108.85(15) ?
O5 C8 H8A . . 109.9 ?
O5 C8 H8B . . 109.9 ?
C7 C8 H8A . . 109.9 ?
C7 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
O5 C9 H9A . . 109.8 ?
O5 C9 H9B . . 109.8 ?
O5 C9 C10 . . 109.32(16) ?
H9A C9 H9B . . 108.3 ?
C10 C9 H9A . . 109.8 ?
C10 C9 H9B . . 109.8 ?
O6 C10 C9 . . 107.40(17) ?
O6 C10 H10A . . 110.2 ?
O6 C10 H10B . . 110.2 ?
C9 C10 H10A . . 110.2 ?
C9 C10 H10B . . 110.2 ?
H10A C10 H10B . . 108.5 ?
O6 C11 H11A . . 110.0 ?
O6 C11 H11B . . 110.0 ?
O6 C11 C12 . . 108.52(15) ?
H11A C11 H11B . . 108.4 ?
C12 C11 H11A . . 110.0 ?
C12 C11 H11B . . 110.0 ?
O1 C12 C11 . . 109.15(15) ?
O1 C12 H12A . . 109.9 ?
O1 C12 H12B . . 109.9 ?
C11 C12 H12A . . 109.9 ?
C11 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
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
Cl1 C17 . 1.7389(16) ?
N1 H1C . 0.94(2) ?
N1 H1D . 0.92(2) ?
N1 H1E . 0.93(3) ?
N1 C13 . 1.4816(19) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.506(2) ?
C14 C15 . 1.389(2) ?
C14 C19 . 1.393(2) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.388(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.383(2) ?
C17 C18 . 1.382(2) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.391(2) ?
C19 H19 . 0.9500 ?
S1 O7 . 1.4441(13) ?
S1 O8 . 1.4443(12) ?
S1 N2 . 1.5945(13) ?
S1 C20 . 1.7561(18) ?
S2 O9 . 1.4485(12) ?
S2 O10 . 1.4435(12) ?
S2 N2 . 1.5942(14) ?
S2 C21 . 1.7616(18) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
O1 C1 . 1.436(2) ?
O1 C12 . 1.427(2) ?
O2 C2 . 1.419(2) ?
O2 C3 . 1.428(3) ?
O3 C4 . 1.429(2) ?
O3 C5 . 1.429(3) ?
O4 C6 . 1.420(3) ?
O4 C7 . 1.423(2) ?
O5 C8 . 1.431(2) ?
O5 C9 . 1.426(3) ?
O6 C10 . 1.416(3) ?
O6 C11 . 1.427(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.486(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.482(4) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.488(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.489(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.487(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.486(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
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 H1C O5 . 0.94(2) 2.00(2) 2.9316(19) 170.2(18) yes
N1 H1D O1 . 0.92(2) 2.10(2) 2.8930(18) 144.8(17) yes
N1 H1E O3 . 0.93(3) 1.94(3) 2.8633(19) 172(2) 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
Cl1 C17 C18 C19 . . . . 173.93(12) ?
N1 C13 C14 C15 . . . . 96.57(17) ?
N1 C13 C14 C19 . . . . -88.32(18) ?
C13 C14 C15 C16 . . . . 172.95(14) ?
C13 C14 C19 C18 . . . . -173.40(14) ?
C14 C15 C16 C17 . . . . 0.5(2) ?
C15 C14 C19 C18 . . . . 1.8(2) ?
C15 C16 C17 Cl1 . . . . -174.36(12) ?
C15 C16 C17 C18 . . . . 1.7(2) ?
C16 C17 C18 C19 . . . . -2.1(2) ?
C17 C18 C19 C14 . . . . 0.4(2) ?
C19 C14 C15 C16 . . . . -2.2(2) ?
O7 S1 N2 S2 . . . . 40.15(12) ?
O8 S1 N2 S2 . . . . 168.41(9) ?
O9 S2 N2 S1 . . . . 37.53(12) ?
O10 S2 N2 S1 . . . . 166.14(9) ?
C20 S1 N2 S2 . . . . -77.76(12) ?
C21 S2 N2 S1 . . . . -80.04(11) ?
O1 C1 C2 O2 . . . . 65.59(19) ?
O2 C3 C4 O3 . . . . -65.2(2) ?
O3 C5 C6 O4 . . . . 69.52(19) ?
O4 C7 C8 O5 . . . . -68.78(19) ?
O5 C9 C10 O6 . . . . 65.5(2) ?
O6 C11 C12 O1 . . . . -70.62(18) ?
C1 O1 C12 C11 . . . . -179.85(14) ?
C2 O2 C3 C4 . . . . -169.96(16) ?
C3 O2 C2 C1 . . . . 176.04(16) ?
C4 O3 C5 C6 . . . . 179.41(16) ?
C5 O3 C4 C3 . . . . 175.38(16) ?
C6 O4 C7 C8 . . . . -178.67(15) ?
C7 O4 C6 C5 . . . . 175.34(15) ?
C8 O5 C9 C10 . . . . -172.90(16) ?
C9 O5 C8 C7 . . . . -179.00(15) ?
C10 O6 C11 C12 . . . . -175.72(15) ?
C11 O6 C10 C9 . . . . 172.00(15) ?
C12 O1 C1 C2 . . . . -177.32(15) ?
_cod_database_fobs_code 2312784