#------------------------------------------------------------------------------
#$Date: 2023-05-06 12:49:30 +0200 (Sat, 06 May 2023) $
#$Revision: 283598 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022732.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_2022732
loop_
_publ_author_name
'Kaminsky, Werner'
'Kaganyuk, Max'
_publ_section_title
;
Enanti-opure (S)-butan-2-yl
N-(4-x-phen-yl)thio-carbamates, x = NO2,
OCH3, F, and Cl.
;
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 386
_journal_page_last 391
_journal_paper_doi 10.1107/S2056989023002591
_journal_volume 79
_journal_year 2023
_chemical_absolute_configuration rmad
_chemical_formula_iupac 'C11 H14 Cl N O S'
_chemical_formula_moiety 'C11 H14 Cl N O S'
_chemical_formula_sum 'C11 H14 Cl N O S'
_chemical_formula_weight 243.74
_chemical_name_systematic
;
(S)-2-Butyl N-(4-chlorophenyl)thiocarbamate
;
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.4.5
_audit_creation_method 'WinGX routine CIF_UPDATE'
_cell_angle_alpha 90
_cell_angle_beta 105.592(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.4173(15)
_cell_length_b 5.0170(5)
_cell_length_c 16.2502(15)
_cell_measurement_reflns_used 9275
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 33.09
_cell_measurement_theta_min 2.6
_cell_volume 1210.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device '\k-geometry diffractometer'
_diffrn_measurement_device_type 'Bruker APEXII'
_diffrn_measurement_method '\f or \w oscillation scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0294
_diffrn_reflns_av_unetI/netI 0.0276
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 46534
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.298
_diffrn_reflns_theta_min 2.129
_diffrn_source 'sealed x-ray tube'
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.462
_exptl_absorpt_correction_T_max 1
_exptl_absorpt_correction_T_min 0.954
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.337
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prsm
_exptl_crystal_F_000 512
_exptl_crystal_size_max 0.6
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.11
_refine_diff_density_max 0.363
_refine_diff_density_min -0.221
_refine_ls_abs_structure_details
;
Flack x determined using 2891 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013).
;
_refine_ls_abs_structure_Flack 0.022(14)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_constraints 0
_refine_ls_number_parameters 281
_refine_ls_number_reflns 9292
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.039
_refine_ls_R_factor_all 0.0332
_refine_ls_R_factor_gt 0.0272
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.1769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0631
_refine_ls_wR_factor_ref 0.0663
_reflns_number_gt 8469
_reflns_number_total 9292
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5044sup1.cif
_cod_data_source_block IV
_cod_depositor_comments
'Adding full bibliography for 2022729--2022732.cif.'
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 2022732
_cod_database_fobs_code 2022732
_shelx_estimated_absorpt_t_min 0.769
_shelx_estimated_absorpt_t_max 0.951
_shelx_hkl_file
;
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-4 0 0 930.63 18.27
4 0 0 920.86 20.69
4 0 0 928.02 18.32
-4 0 0 939.76 20.83
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4 0 0 936.70 18.45
4 0 0 973.98 20.66
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-12 1 0 7.15 0.48
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-12 1 0 7.45 0.42
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12 1 0 8.95 0.66
12 1 0 7.71 0.54
-13 -1 0 27.87 1.09
-13 -1 0 27.39 0.90
13 -1 0 27.62 0.81
-13 -1 0 28.33 1.05
-13 -1 0 27.17 0.94
-13 -1 0 25.90 1.14
13 -1 0 27.06 1.17
13 -1 0 28.07 0.94
-13 -1 0 28.99 0.90
-13 -1 0 27.13 1.10
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13 1 0 27.27 0.95
13 1 0 26.57 1.01
-13 1 0 26.52 1.03
-13 1 0 29.90 1.15
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13 1 0 28.66 1.19
-13 1 0 26.85 1.21
13 1 0 26.14 1.06
-14 -1 0 5.19 0.60
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-14 -1 0 4.47 0.50
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14 1 0 5.17 0.54
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-14 1 0 5.35 0.58
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3 -2 0 208.98 4.00
3 -2 0 195.62 4.19
3 -2 0 205.07 4.37
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5 -2 0 78.25 1.94
5 -2 0 81.16 1.79
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15 -2 0 1.58 0.44
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3 -3 0 21.56 0.83
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4 -3 0 31.98 0.78
4 -3 0 29.59 0.75
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8 -3 0 21.02 0.79
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13 -3 0 2.21 0.42
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16 -3 0 8.17 0.82
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19 -3 0 5.99 0.79
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0 -4 0 29.94 1.15
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1 -4 0 6.71 0.57
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2 -4 0 12.13 0.72
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2 4 0 11.66 0.64
2 4 0 11.52 0.39
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3 -4 0 27.70 1.09
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4 -4 0 17.39 0.87
4 -4 0 18.59 0.54
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4 -4 0 17.19 0.50
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5 -4 0 11.64 0.70
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5 -4 0 10.31 0.40
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5 -4 0 11.19 0.44
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6 -4 0 3.55 0.43
6 -4 0 3.95 0.32
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7 -4 0 39.97 1.36
-7 -4 0 40.59 1.28
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7 -4 0 42.71 1.16
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7 4 0 38.21 1.45
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8 -4 0 47.78 1.34
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9 -4 0 24.33 0.93
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11 -4 0 1.20 0.33
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12 -4 0 13.20 0.77
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13 -4 0 5.50 0.60
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14 -4 0 0.33 0.32
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15 -4 0 6.85 0.73
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18 -4 0 1.48 0.51
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3 -1 9 58.28 1.43
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3 -1 9 57.53 1.52
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3 -1 9 58.27 1.42
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3 1 9 57.76 1.53
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3 1 9 60.78 1.53
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3 1 9 58.89 1.58
3 1 9 56.68 1.57
3 1 9 55.49 1.54
-3 1 -9 59.71 1.51
3 1 9 59.08 1.70
4 -1 9 30.64 1.13
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4 -1 9 30.36 0.84
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4 -1 9 31.06 0.96
4 -1 9 30.34 0.95
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4 -1 9 30.85 0.93
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4 1 9 30.59 0.95
4 1 9 29.27 1.01
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4 1 9 32.27 1.04
4 1 9 32.56 1.03
4 1 9 31.43 0.94
4 1 9 32.19 1.16
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5 -1 9 8.29 0.34
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5 -1 9 8.06 0.45
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5 -1 9 7.64 0.49
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5 -1 9 7.98 0.59
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5 1 9 7.86 0.41
5 1 9 7.80 0.61
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5 1 9 7.18 0.48
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6 -1 9 59.29 1.54
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6 -1 9 57.60 1.77
6 -1 9 56.02 1.50
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6 1 9 58.22 1.80
6 1 9 56.86 1.62
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6 1 9 56.54 1.58
6 1 9 53.18 1.54
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-8 -1 -9 18.05 0.81
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8 -1 9 17.59 0.71
8 1 9 18.12 0.84
8 1 9 18.28 0.83
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8 1 9 17.36 0.96
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8 1 9 18.92 0.87
8 1 9 18.84 0.72
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9 1 9 14.67 0.77
9 1 9 14.75 0.80
9 1 9 14.56 0.91
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9 1 9 13.70 0.63
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10 -1 9 5.38 0.49
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10 -1 9 4.81 0.62
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10 1 9 5.06 0.56
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11 -1 9 5.63 0.51
11 -1 9 4.93 0.42
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11 -1 9 4.13 0.62
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11 1 9 4.68 0.52
11 1 9 4.41 0.64
11 1 9 5.58 0.58
11 1 9 5.03 0.57
-11 1 -9 3.54 0.53
-12 -1 -9 10.97 0.80
12 -1 9 11.27 0.68
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12 -1 9 12.78 0.62
12 -1 9 10.33 0.87
-12 -1 -9 11.28 0.60
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12 1 9 10.54 0.96
12 1 9 10.59 0.58
-12 1 -9 12.08 0.84
12 1 9 11.91 0.76
12 1 9 10.80 0.78
12 1 9 11.43 0.71
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-13 -1 -9 10.41 0.60
-13 -1 -9 10.19 0.86
13 -1 9 10.33 0.67
13 -1 9 9.27 0.93
13 1 9 11.93 0.79
13 1 9 10.85 0.71
13 1 9 10.57 0.99
13 1 9 12.36 0.84
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14 -1 9 -0.42 0.32
14 -1 9 0.34 0.29
14 1 9 0.56 0.30
14 1 9 0.39 0.32
14 1 9 0.44 0.44
-14 1 -9 0.27 0.37
14 1 9 0.97 0.40
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15 -1 9 3.44 0.66
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15 1 9 4.45 0.56
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15 1 9 4.99 0.63
15 1 9 5.19 0.79
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16 -1 9 0.65 0.47
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16 1 9 0.75 0.51
17 -1 9 8.29 0.99
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17 1 9 6.52 0.73
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18 -1 9 2.49 0.68
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22 -2 -9 0.89 0.51
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22 2 -9 0.96 0.52
22 2 -9 1.04 0.48
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21 -2 -9 3.54 0.69
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21 2 -9 3.82 0.67
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20 -2 -9 18.72 1.24
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20 2 -9 17.17 1.13
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19 -2 -9 5.11 0.74
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19 2 -9 4.73 0.68
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18 -2 -9 3.97 0.65
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18 2 -9 4.62 0.61
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17 -2 -9 15.38 1.03
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17 2 -9 19.04 1.07
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17 2 -9 17.71 0.96
16 -2 -9 37.64 1.55
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16 2 -9 36.81 1.37
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16 2 -9 38.51 1.50
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15 -2 -9 -0.20 0.30
15 2 -9 0.51 0.31
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14 -2 -9 10.41 0.55
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14 -2 -9 11.94 0.81
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14 2 -9 11.77 0.78
14 2 -9 10.75 0.69
-13 -2 9 6.30 0.60
13 -2 -9 6.42 0.44
13 -2 -9 6.34 0.65
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13 2 -9 6.74 0.64
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13 2 -9 5.75 0.62
13 2 -9 6.17 0.57
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12 -2 -9 1.26 0.37
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12 -2 -9 1.14 0.25
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12 2 -9 0.95 0.29
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12 2 -9 1.12 0.34
-11 -2 9 10.53 0.64
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11 -2 -9 10.55 0.69
11 -2 -9 9.50 0.48
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11 2 -9 7.80 0.61
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11 2 -9 9.59 0.67
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11 2 -9 10.00 0.64
10 -2 -9 37.09 1.31
10 -2 -9 37.68 1.02
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10 2 -9 38.50 1.18
10 2 -9 38.21 1.26
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10 2 -9 35.01 1.25
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10 2 -9 36.75 1.27
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10 2 -9 36.50 1.09
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9 -2 -9 6.08 0.37
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9 2 -9 6.83 0.49
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9 2 -9 6.22 0.52
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9 2 -9 7.11 0.43
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9 2 -9 7.08 0.39
9 2 -9 6.62 0.51
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8 -2 -9 1.40 0.32
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8 -2 -9 0.84 0.28
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8 -2 -9 1.44 0.22
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8 2 -9 0.72 0.17
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8 2 -9 0.93 0.25
-7 -2 9 41.31 1.29
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7 -2 -9 39.55 1.28
7 -2 -9 40.02 1.03
-7 -2 9 40.32 1.29
7 -2 -9 38.68 1.31
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7 2 -9 39.95 1.14
7 2 -9 40.08 1.23
7 2 -9 37.38 1.20
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6 -2 -9 1.76 0.23
6 -2 -9 1.05 0.27
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6 -2 -9 1.53 0.29
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6 2 -9 1.66 0.29
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6 2 -9 1.55 0.29
6 2 -9 1.80 0.22
5 -2 -9 86.01 2.08
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5 -2 -9 92.07 1.96
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5 -2 -9 92.83 2.27
5 -2 -9 92.98 2.31
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5 2 -9 89.43 2.27
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5 2 -9 89.46 2.19
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4 -2 -9 2.07 0.32
4 -2 -9 2.63 0.34
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4 -2 -9 2.49 0.28
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4 2 -9 2.70 0.32
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4 2 -9 2.30 0.27
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4 2 -9 3.01 0.36
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4 2 -9 2.60 0.23
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3 -2 -9 7.01 0.37
3 -2 -9 7.89 0.50
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3 -2 -9 7.44 0.48
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3 -2 -9 6.29 0.40
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3 2 -9 7.79 0.42
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3 2 -9 6.86 0.35
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3 2 -9 7.68 0.46
3 2 -9 7.26 0.44
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3 2 -9 6.72 0.46
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2 -2 -9 18.13 0.74
2 -2 -9 19.14 0.78
2 -2 -9 17.49 0.67
2 -2 -9 18.43 0.61
2 2 -9 19.32 0.71
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2 2 -9 19.37 0.62
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1 -2 -9 66.89 1.64
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1 -2 -9 67.72 1.52
1 -2 -9 66.08 1.74
1 -2 -9 68.32 1.78
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1 2 -9 65.75 1.67
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-1 2 9 65.30 1.75
-1 2 9 67.73 1.67
-1 2 9 66.03 1.70
1 2 -9 65.68 1.56
1 2 -9 68.71 1.65
1 2 -9 65.42 1.64
0 -2 9 45.89 1.36
0 -2 9 47.86 1.05
0 -2 -9 47.99 1.35
0 -2 -9 47.71 1.18
0 -2 -9 48.95 1.29
0 -2 9 46.18 1.34
0 -2 -9 46.42 1.39
0 -2 9 45.38 1.34
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0 2 9 46.10 1.29
0 2 -9 45.37 1.19
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0 2 -9 45.65 1.28
0 2 9 47.68 1.38
0 2 -9 47.00 1.27
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0 2 -9 47.93 1.23
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1 -2 9 32.94 1.11
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1 -2 9 34.16 1.09
1 -2 9 35.06 1.09
1 -2 9 35.23 0.83
-1 -2 -9 34.31 0.98
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1 2 9 35.43 1.09
-1 2 -9 34.82 1.03
1 2 9 35.41 1.12
1 2 9 35.34 1.01
1 2 9 34.52 1.03
1 2 9 35.64 1.07
-2 -2 -9 36.71 1.20
2 -2 9 35.29 0.85
2 -2 9 36.30 1.19
-2 -2 -9 33.57 1.18
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2 -2 9 35.70 1.10
2 -2 9 35.96 1.10
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2 2 9 37.57 1.05
-2 2 -9 34.96 1.10
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2 2 9 35.90 1.13
2 2 9 34.48 1.06
3 -2 9 80.94 1.71
-3 -2 -9 81.14 2.04
3 -2 9 83.45 2.05
3 -2 9 82.65 2.14
-3 -2 -9 84.49 2.18
-3 -2 -9 82.90 2.17
-3 -2 -9 81.17 1.90
3 -2 9 83.21 2.02
3 2 9 79.78 2.12
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3 2 9 80.06 2.06
-3 2 -9 78.50 1.90
3 2 9 82.45 2.18
-3 2 -9 81.22 2.05
3 2 9 81.62 2.07
3 2 9 81.07 2.09
3 2 9 80.19 2.01
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-4 -2 -9 98.89 2.56
4 -2 9 99.55 2.07
4 -2 9 101.69 2.40
4 -2 9 102.27 2.38
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4 -2 9 100.08 2.54
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4 2 9 95.85 2.49
-4 2 -9 101.85 2.44
-4 2 -9 97.43 2.28
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-5 -2 -9 24.46 0.86
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5 -2 9 24.27 1.01
5 -2 9 25.33 0.83
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5 -2 9 25.72 0.86
5 -2 9 23.54 0.69
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-5 2 -9 23.51 0.87
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5 2 9 23.82 0.98
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5 2 9 23.68 0.83
6 -2 9 5.84 0.41
6 -2 9 6.63 0.43
-6 -2 -9 5.57 0.27
-6 -2 -9 6.39 0.46
-6 -2 -9 6.04 0.50
-6 -2 -9 5.56 0.57
6 -2 9 5.04 0.54
6 -2 9 5.93 0.36
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6 2 9 5.25 0.51
-6 2 -9 5.94 0.53
-6 2 -9 5.52 0.62
6 2 9 6.30 0.53
6 2 9 6.65 0.64
7 -2 9 13.03 0.60
-7 -2 -9 13.40 0.74
-7 -2 -9 13.25 0.66
-7 -2 -9 13.70 0.80
-7 -2 -9 13.76 0.47
7 -2 9 14.24 0.82
7 2 9 12.28 0.73
7 2 9 12.15 0.73
-7 2 -9 13.61 0.70
-7 2 -9 13.27 0.86
7 2 9 12.66 0.81
7 2 9 14.07 0.74
-7 2 -9 13.00 0.75
-8 -2 -9 68.78 1.84
-8 -2 -9 72.72 2.05
-8 -2 -9 69.38 1.72
-8 -2 -9 70.04 2.12
-8 -2 -9 68.94 1.72
8 -2 9 66.00 2.08
8 -2 9 68.44 1.77
8 2 9 69.47 1.94
8 2 9 69.40 2.14
8 2 9 72.26 2.04
-8 2 -9 68.55 1.98
8 2 9 70.72 2.04
-8 2 -9 70.33 1.88
9 -2 9 31.75 1.32
-9 -2 -9 31.11 0.91
9 -2 9 32.57 1.02
-9 -2 -9 31.36 0.90
-9 -2 -9 29.77 1.28
-9 -2 -9 31.24 1.23
-9 -2 -9 32.02 1.12
-9 2 -9 29.18 1.19
-9 2 -9 30.22 1.15
9 2 9 31.79 1.35
9 2 9 30.63 1.21
9 2 9 33.80 1.23
9 2 9 30.47 1.23
10 -2 9 10.77 0.80
-10 -2 -9 10.23 0.80
-10 -2 -9 10.14 0.72
-10 -2 -9 10.39 0.67
-10 -2 -9 9.99 0.44
-10 -2 -9 9.61 0.45
10 2 9 9.27 0.69
10 2 9 11.73 0.78
-10 2 -9 11.48 0.78
10 2 9 10.10 0.70
-10 2 -9 10.70 0.69
10 2 9 11.65 0.84
-11 -2 -9 20.36 0.94
-11 -2 -9 22.68 1.16
11 -2 9 21.70 1.14
-11 -2 -9 20.73 0.69
-11 -2 -9 19.13 0.68
-11 -2 -9 20.24 1.03
-11 2 -9 20.53 0.99
11 2 9 19.13 0.99
-11 2 -9 18.53 1.00
11 2 9 19.45 1.04
11 2 9 19.87 0.99
-12 -2 -9 14.37 0.97
12 -2 9 10.50 0.87
-12 -2 -9 11.71 0.76
-12 -2 -9 12.28 0.52
-12 2 -9 12.97 0.89
12 2 9 11.60 0.80
12 2 9 13.34 0.88
-12 2 -9 12.01 0.81
12 2 9 12.27 0.83
-13 -2 -9 0.50 0.35
-13 -2 -9 0.30 0.40
13 -2 9 0.24 0.37
13 2 9 0.62 0.33
-13 2 -9 0.41 0.34
13 2 9 0.17 0.31
-13 2 -9 0.44 0.35
13 2 9 0.42 0.38
-14 -2 -9 -0.07 0.32
-14 -2 -9 0.33 0.42
14 -2 9 -0.18 0.33
14 2 9 -0.10 0.33
-14 2 -9 0.10 0.36
14 2 9 0.38 0.32
14 2 9 0.18 0.35
-14 2 -9 -0.03 0.32
-15 -2 -9 2.54 0.59
15 -2 9 2.08 0.59
-15 -2 -9 2.46 0.50
15 2 9 2.35 0.51
15 2 9 2.42 0.49
-15 2 -9 1.87 0.49
-15 2 -9 1.99 0.53
15 2 9 1.44 0.49
-16 -2 -9 3.35 0.69
16 -2 9 4.95 0.78
-16 -2 -9 3.50 0.57
16 2 9 4.70 0.68
-16 2 -9 2.79 0.58
16 2 9 2.73 0.54
16 2 9 3.85 0.67
-16 2 -9 4.31 0.69
-17 -2 -9 0.75 0.46
-17 -2 -9 0.74 0.53
17 -2 9 0.90 0.53
17 2 9 0.62 0.45
17 2 9 0.96 0.46
-17 2 -9 1.06 0.50
-17 2 -9 -0.15 0.41
17 2 9 0.75 0.40
-18 -2 -9 3.21 0.73
18 -2 9 2.88 0.69
18 2 9 3.80 0.62
-18 2 -9 3.19 0.68
-18 2 -9 2.93 0.63
18 2 9 2.25 0.56
-21 -3 9 7.34 0.88
21 -3 -9 7.49 0.92
-21 -3 9 5.02 0.79
-21 3 9 6.20 0.81
21 3 -9 6.55 0.79
21 3 -9 6.65 0.85
-21 3 9 6.29 0.78
20 -3 -9 3.95 0.69
-20 -3 9 3.02 0.66
-20 -3 9 3.45 0.61
-20 3 9 3.10 0.60
20 3 -9 1.85 0.55
20 3 -9 2.99 0.63
-20 3 9 2.06 0.55
-19 -3 9 8.76 0.86
-19 -3 9 7.30 0.88
19 -3 -9 8.06 0.91
19 3 -9 8.50 0.90
-19 3 9 7.44 0.82
-19 3 9 7.37 0.80
19 3 -9 7.78 0.80
18 -3 -9 0.82 0.44
-18 -3 9 1.01 0.42
-18 -3 9 1.13 0.47
-18 3 9 0.44 0.41
18 3 -9 1.12 0.45
-18 3 9 1.40 0.46
18 3 -9 0.72 0.40
-17 -3 9 1.95 0.51
-17 -3 9 3.16 0.55
17 -3 -9 2.45 0.54
17 3 -9 3.13 0.54
17 3 -9 3.46 0.58
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-17 3 9 2.02 0.48
-16 -3 9 -0.08 0.27
16 -3 -9 0.65 0.35
-16 -3 9 0.25 0.36
-16 3 9 0.49 0.35
-16 3 9 0.24 0.34
16 3 -9 -0.53 0.30
16 3 -9 0.27 0.32
-15 -3 9 6.36 0.72
-15 -3 9 8.52 0.81
15 -3 -9 6.36 0.71
15 3 -9 7.20 0.72
15 3 -9 8.04 0.70
-15 3 9 8.59 0.69
-15 3 9 8.25 0.73
14 -3 -9 2.22 0.47
-14 -3 9 3.48 0.53
-14 -3 9 2.99 0.51
14 3 -9 2.53 0.44
-14 3 9 2.09 0.43
-14 3 9 2.61 0.45
14 3 -9 3.11 0.50
13 -3 -9 3.59 0.54
-13 -3 9 3.93 0.55
-13 -3 9 5.09 0.61
-13 3 9 4.54 0.54
13 3 -9 4.06 0.51
13 3 -9 3.87 0.54
-13 3 9 5.10 0.56
12 -3 -9 1.25 0.37
-12 -3 9 1.35 0.37
-12 -3 9 1.64 0.38
12 3 -9 1.90 0.37
-12 3 9 1.17 0.35
-12 3 9 1.39 0.36
12 3 -9 1.45 0.38
11 -3 -9 17.83 0.91
-11 -3 9 16.85 0.94
-11 -3 9 16.21 0.89
-11 3 9 18.22 0.85
11 3 -9 18.53 0.88
11 3 -9 17.26 0.80
-11 3 9 18.48 0.85
-11 3 9 16.94 0.94
10 -3 -9 20.08 0.94
-10 -3 9 20.53 1.00
-10 -3 9 18.77 0.93
-10 3 9 19.24 0.85
10 3 -9 19.54 0.83
10 3 -9 20.53 0.88
10 3 -9 19.02 0.88
-10 3 9 19.54 0.86
-10 3 9 21.65 1.02
9 -3 -9 2.67 0.40
-9 -3 9 3.14 0.43
-9 -3 9 2.56 0.43
-9 3 9 3.30 0.33
-9 3 9 2.95 0.38
9 3 -9 2.68 0.37
9 3 -9 3.16 0.40
9 3 -9 2.18 0.36
-9 3 9 3.08 0.39
-9 3 9 3.20 0.46
-8 -3 9 2.56 0.39
8 -3 -9 2.28 0.37
-8 -3 9 2.54 0.41
-8 3 9 3.36 0.39
8 3 -9 2.72 0.38
-8 3 9 3.44 0.34
-8 3 9 2.63 0.37
8 3 -9 2.87 0.38
8 3 -9 3.49 0.37
-8 3 9 2.12 0.39
7 -3 -9 14.92 0.76
7 -3 -9 16.44 0.81
-7 -3 9 16.51 0.87
-7 -3 9 15.85 0.78
7 3 -9 15.64 0.67
-7 3 9 16.17 0.64
7 3 -9 17.26 0.76
7 3 -9 17.61 0.65
-7 3 9 16.68 0.59
-7 3 9 16.50 0.73
-7 3 9 17.49 0.83
7 3 -9 16.33 0.75
-7 3 9 16.90 0.73
-6 -3 9 34.80 1.32
6 -3 -9 35.61 1.20
6 -3 -9 37.56 1.26
-6 -3 9 36.97 1.22
6 3 -9 37.06 1.16
-6 3 9 36.80 1.14
6 3 -9 36.44 1.08
6 3 -9 37.36 1.20
-6 3 9 35.36 1.11
-6 3 9 37.75 1.09
-6 3 9 36.42 1.25
-6 3 9 38.01 1.03
-5 -3 9 0.76 0.28
5 -3 -9 0.65 0.24
5 -3 -9 0.65 0.26
-5 -3 9 0.28 0.23
5 3 -9 0.57 0.23
-5 3 9 0.79 0.25
5 3 -9 0.76 0.24
-5 3 9 0.51 0.15
5 3 -9 0.65 0.22
5 3 -9 0.61 0.21
-5 3 9 0.72 0.21
-5 3 9 0.61 0.22
-5 3 9 0.60 0.23
4 -3 -9 2.82 0.36
-4 -3 9 2.41 0.37
4 -3 -9 3.19 0.38
-4 -3 9 2.91 0.37
-4 3 9 2.79 0.34
4 3 -9 2.29 0.29
-4 3 9 2.89 0.34
4 3 -9 2.21 0.33
-4 3 9 2.01 0.31
4 3 -9 2.38 0.32
-4 3 9 2.37 0.23
3 -3 -9 51.79 1.50
-3 -3 9 48.82 1.62
-3 -3 9 50.61 1.47
3 -3 -9 51.35 1.49
3 3 -9 52.37 1.31
3 3 -9 50.46 1.41
-3 3 9 53.74 1.44
-3 3 9 54.30 1.36
3 3 -9 54.23 1.55
-3 3 9 53.35 1.41
-3 3 9 54.36 1.48
-2 -3 9 29.66 1.01
-2 -3 9 29.99 1.14
2 -3 -9 30.48 1.05
2 -3 -9 29.54 1.00
2 3 -9 28.32 0.94
-2 3 9 30.65 1.02
-2 3 9 31.23 1.00
-2 3 9 29.56 0.97
2 3 -9 28.45 0.86
-2 3 9 30.52 0.88
1 -3 -9 23.39 0.84
-1 -3 9 22.43 0.99
1 -3 -9 24.65 0.93
-1 -3 9 24.65 0.89
-1 3 9 22.50 0.85
-1 3 9 23.47 0.85
-1 3 9 22.94 0.89
1 3 -9 23.78 0.76
1 3 -9 21.47 0.80
-1 3 9 23.53 0.74
0 -3 9 20.84 0.82
0 -3 -9 19.63 0.76
0 -3 9 20.14 0.90
0 -3 -9 20.96 0.87
0 3 9 20.06 0.69
0 3 9 20.31 0.84
0 3 -9 19.53 0.75
0 3 9 19.33 0.77
0 3 -9 22.48 0.72
0 3 9 20.11 0.79
1 -3 9 10.02 0.66
1 -3 9 10.97 0.62
-1 -3 -9 10.30 0.54
-1 -3 -9 9.78 0.61
1 3 9 11.86 0.51
1 3 9 11.02 0.59
-1 3 -9 9.79 0.54
1 3 9 10.53 0.58
1 3 9 10.96 0.62
-1 3 -9 11.37 0.52
2 -3 9 8.16 0.60
-2 -3 -9 7.98 0.47
-2 -3 -9 8.16 0.60
2 -3 9 8.14 0.55
2 3 9 7.79 0.53
-2 3 -9 8.25 0.51
-2 3 -9 7.57 0.44
2 3 9 7.75 0.57
2 3 9 8.41 0.53
-3 -3 -9 18.68 0.63
-3 -3 -9 18.47 0.87
3 -3 9 18.54 0.84
-3 -3 -9 19.47 0.75
-3 -3 -9 18.80 0.87
3 -3 9 20.00 0.87
3 3 9 17.98 0.80
-3 3 -9 19.94 0.73
-3 3 -9 16.64 0.74
3 3 9 19.76 0.83
3 3 9 19.95 0.88
4 -3 9 13.24 0.71
-4 -3 -9 12.87 0.74
4 -3 9 12.16 0.69
-4 -3 -9 12.34 0.53
-4 -3 -9 11.71 0.71
-4 -3 -9 12.94 0.61
4 3 9 13.39 0.75
4 3 9 11.79 0.67
4 3 9 12.12 0.67
-4 3 -9 12.69 0.60
-4 3 -9 12.09 0.64
-4 3 -9 13.06 0.82
5 -3 9 2.22 0.39
-5 -3 -9 2.09 0.29
-5 -3 -9 2.26 0.40
5 -3 9 2.50 0.36
-5 3 -9 1.74 0.32
5 3 9 2.58 0.44
5 3 9 2.07 0.38
-5 3 -9 1.98 0.35
-5 3 -9 2.21 0.43
5 3 9 2.59 0.39
-6 -3 -9 2.95 0.33
6 -3 9 3.30 0.39
-6 -3 -9 2.27 0.43
6 -3 9 3.04 0.45
-6 -3 -9 2.83 0.38
6 3 9 2.53 0.40
-6 3 -9 3.47 0.43
-6 3 -9 3.20 0.39
6 3 9 2.75 0.43
-6 3 -9 2.83 0.50
6 3 9 2.87 0.46
-7 -3 -9 19.03 0.98
7 -3 9 19.15 0.93
7 3 9 18.72 0.97
7 3 9 19.18 0.89
-7 3 -9 19.73 0.88
-7 3 -9 18.21 0.81
7 3 9 19.30 0.93
8 -3 9 8.33 0.68
-8 -3 -9 8.15 0.75
-8 3 -9 8.23 0.59
-8 3 -9 9.82 0.68
8 3 9 8.44 0.67
8 3 9 9.55 0.70
8 3 9 10.03 0.68
9 -3 9 3.38 0.55
-9 -3 -9 4.17 0.59
9 3 9 4.10 0.53
9 3 9 4.30 0.59
9 3 9 4.18 0.57
-9 3 -9 4.54 0.50
-9 3 -9 4.20 0.53
10 -3 9 0.24 0.32
-10 -3 -9 -0.07 0.33
-10 3 -9 0.35 0.31
10 3 9 0.18 0.28
-10 3 -9 0.20 0.30
10 3 9 0.36 0.33
10 3 9 0.47 0.33
-11 -3 -9 3.45 0.60
11 -3 9 3.98 0.59
11 3 9 2.78 0.48
-11 3 -9 3.31 0.49
-11 3 -9 3.82 0.54
11 3 9 2.49 0.51
11 3 9 2.14 0.48
-12 -3 -9 0.46 0.41
12 -3 9 1.44 0.46
12 3 9 0.75 0.39
-12 3 -9 1.01 0.40
12 3 9 1.84 0.47
-12 3 -9 1.00 0.40
12 3 9 0.37 0.35
13 -3 9 0.67 0.43
-13 -3 -9 0.80 0.42
13 3 9 0.44 0.39
13 3 9 1.07 0.41
13 3 9 0.94 0.40
-13 3 -9 0.01 0.34
-13 3 -9 0.54 0.40
14 -3 9 4.68 0.71
-14 -3 -9 4.86 0.72
14 3 9 5.49 0.71
14 3 9 4.86 0.65
-14 3 -9 6.29 0.70
-14 3 -9 5.10 0.69
14 3 9 5.29 0.72
15 -3 9 0.71 0.45
-15 -3 -9 0.56 0.44
15 3 9 0.54 0.40
-15 3 -9 0.08 0.41
-15 3 -9 0.68 0.43
15 3 9 -0.07 0.39
15 3 9 -0.38 0.37
16 -3 9 4.93 0.78
-16 -3 -9 6.06 0.84
-16 3 -9 5.82 0.78
16 3 9 5.42 0.78
-16 3 -9 4.16 0.66
16 3 9 4.73 0.71
16 3 9 5.82 0.74
-17 -3 -9 3.72 0.75
17 -3 9 2.12 0.62
17 3 9 3.07 0.62
-17 3 -9 3.22 0.66
-17 3 -9 2.82 0.63
17 3 9 2.61 0.66
17 3 9 2.74 0.60
-20 -4 9 7.71 0.91
20 -4 -9 4.78 0.76
-20 -4 9 4.86 0.78
-20 4 9 5.40 0.76
20 4 -9 6.23 0.82
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-19 -4 9 1.79 0.51
-19 -4 9 0.87 0.51
19 -4 -9 0.42 0.45
-19 4 9 0.71 0.44
19 4 -9 0.72 0.42
-19 4 9 0.83 0.48
19 4 -9 1.32 0.50
18 -4 -9 2.71 0.59
-18 -4 9 3.25 0.62
-18 -4 9 2.59 0.59
-18 4 9 2.94 0.58
18 4 -9 2.20 0.52
18 4 -9 2.19 0.54
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-17 -4 9 6.51 0.82
-17 -4 9 8.82 0.94
17 -4 -9 9.37 0.91
17 4 -9 8.85 0.83
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-17 4 9 10.68 0.84
17 4 -9 9.98 0.84
16 -4 -9 4.95 0.67
-16 -4 9 4.54 0.66
-16 -4 9 6.68 0.81
-16 4 9 4.75 0.63
-16 4 9 6.20 0.70
16 4 -9 6.22 0.73
16 4 -9 5.24 0.64
15 -4 -9 0.18 0.33
-15 -4 9 0.14 0.34
-15 -4 9 0.36 0.33
15 4 -9 0.02 0.30
-15 4 9 -0.25 0.28
-15 4 9 -0.65 0.29
15 4 -9 -0.32 0.31
-14 -4 9 2.88 0.53
14 -4 -9 2.76 0.51
-14 -4 9 4.18 0.64
-14 4 9 3.15 0.50
14 4 -9 2.49 0.46
14 4 -9 2.39 0.49
-14 4 9 3.85 0.54
13 -4 -9 14.97 0.89
-13 -4 9 14.97 1.00
-13 -4 9 14.05 0.89
-13 4 9 16.25 0.87
13 4 -9 15.01 0.87
13 4 -9 13.97 0.80
-13 4 9 14.84 0.85
-12 -4 9 5.60 0.70
12 -4 -9 6.45 0.65
-12 -4 9 5.03 0.61
12 4 -9 5.60 0.57
-12 4 9 6.20 0.60
12 4 -9 4.54 0.56
-12 4 9 4.38 0.53
11 -4 -9 9.82 0.71
-11 -4 9 8.88 0.69
-11 -4 9 10.40 0.84
11 4 -9 9.76 0.69
-11 4 9 10.54 0.67
-11 4 9 10.62 0.68
11 4 -9 9.92 0.65
-10 -4 9 -0.02 0.28
10 -4 -9 0.14 0.28
-10 -4 9 0.24 0.28
10 4 -9 -0.36 0.24
-10 4 9 -0.06 0.24
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-10 4 9 -0.29 0.24
10 4 -9 0.04 0.25
9 -4 -9 9.73 0.65
-9 -4 9 10.20 0.68
-9 -4 9 10.75 0.82
9 4 -9 10.70 0.62
-9 4 9 11.25 0.76
-9 4 9 9.69 0.63
-9 4 9 10.94 0.64
9 4 -9 11.50 0.71
8 -4 -9 28.77 1.10
-8 -4 9 29.82 1.12
-8 -4 9 29.47 1.31
8 4 -9 28.80 1.07
-8 4 9 28.37 1.03
-8 4 9 27.02 1.02
8 4 -9 27.65 0.98
-8 4 9 28.65 1.17
-7 -4 9 3.44 0.44
-7 -4 9 3.46 0.53
7 -4 -9 2.78 0.40
-7 4 9 2.88 0.39
7 4 -9 2.08 0.35
-7 4 9 2.70 0.37
-7 4 9 2.65 0.32
7 4 -9 2.94 0.36
-7 4 9 3.33 0.44
-6 -4 9 3.22 0.51
-6 -4 9 3.04 0.39
6 -4 -9 2.83 0.42
6 -4 -9 2.36 0.36
6 4 -9 2.79 0.37
-6 4 9 3.07 0.38
-6 4 9 3.11 0.35
-6 4 9 2.52 0.37
6 4 -9 2.52 0.33
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-5 -4 9 4.26 0.44
-5 -4 9 5.29 0.62
5 -4 -9 4.16 0.46
5 -4 -9 4.40 0.45
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-5 4 9 5.09 0.50
5 4 -9 3.56 0.40
5 4 -9 4.70 0.43
-5 4 9 4.40 0.42
-5 4 9 3.64 0.40
5 4 -9 4.02 0.38
-4 -4 9 7.48 0.72
4 -4 -9 6.64 0.51
-4 -4 9 6.34 0.50
4 4 -9 6.61 0.47
-4 4 9 7.00 0.48
-4 4 9 6.87 0.49
4 4 -9 6.87 0.43
-4 4 9 6.53 0.48
-3 -4 9 6.56 0.50
-3 -4 9 5.94 0.64
3 -4 -9 6.54 0.51
-3 4 9 6.27 0.49
-3 4 9 5.60 0.47
-3 4 9 6.98 0.51
3 4 -9 6.54 0.42
3 4 -9 6.77 0.46
-2 -4 9 24.67 0.91
2 -4 -9 25.83 0.98
-2 -4 9 24.44 1.14
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2 4 -9 27.02 0.81
2 4 -9 24.37 0.86
-2 4 9 26.15 0.91
-2 4 9 25.73 0.98
-1 -4 9 7.81 0.51
1 -4 -9 6.22 0.52
-1 -4 9 7.78 0.68
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-1 4 9 7.27 0.50
-1 4 9 6.74 0.53
1 4 -9 6.16 0.44
1 4 -9 7.60 0.43
0 -4 9 1.99 0.42
0 -4 -9 1.78 0.34
0 -4 9 2.47 0.34
0 4 9 2.47 0.39
0 4 9 2.57 0.36
0 4 -9 1.88 0.27
0 4 9 2.39 0.36
0 4 -9 2.13 0.31
1 -4 9 0.97 0.26
1 -4 9 0.42 0.29
-1 -4 -9 0.57 0.27
1 4 9 0.58 0.25
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-1 4 -9 0.82 0.22
1 4 9 1.12 0.30
1 4 9 0.93 0.33
-2 -4 -9 18.19 0.87
2 -4 9 17.16 0.77
2 -4 9 17.98 0.97
-2 4 -9 19.81 0.98
2 4 9 19.11 0.82
-2 4 -9 18.04 0.74
2 4 9 18.20 0.82
-2 4 -9 19.97 0.71
2 4 9 16.68 0.88
-3 -4 -9 6.79 0.57
3 -4 9 7.71 0.67
-3 -4 -9 6.12 0.58
3 -4 9 6.94 0.52
-3 4 -9 6.76 0.50
3 4 9 7.42 0.56
-3 4 -9 6.87 0.69
3 4 9 7.16 0.61
-3 4 -9 7.61 0.46
3 4 9 6.67 0.57
4 -4 9 25.56 0.98
-4 -4 -9 22.50 1.04
4 -4 9 25.05 1.09
-4 -4 -9 24.18 1.06
-4 4 -9 23.71 1.14
-4 4 -9 24.04 0.92
-4 4 -9 22.61 0.83
4 4 9 23.67 1.10
4 4 9 24.44 0.99
4 4 9 22.19 0.96
5 -4 9 12.20 0.70
-5 -4 -9 11.94 0.76
5 -4 9 10.90 0.75
-5 -4 -9 11.97 0.76
-5 4 -9 12.06 0.61
-5 4 -9 12.17 0.67
5 4 9 11.30 0.79
5 4 9 11.82 0.70
5 4 9 10.54 0.69
-6 -4 -9 8.44 0.70
6 -4 9 7.90 0.65
6 -4 9 8.61 0.64
6 4 9 9.08 0.65
-6 4 -9 8.88 0.60
6 4 9 7.77 0.64
-6 4 -9 9.26 0.56
6 4 9 9.30 0.73
7 -4 9 0.88 0.35
-7 -4 -9 1.36 0.39
7 -4 9 1.79 0.37
7 4 9 1.28 0.38
7 4 9 1.08 0.37
7 4 9 1.85 0.44
-7 4 -9 1.21 0.34
-7 4 -9 1.03 0.33
8 -4 9 7.02 0.69
-8 -4 -9 6.89 0.71
-8 4 -9 6.08 0.56
-8 4 -9 6.29 0.60
8 4 9 6.47 0.66
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;
TITL MK1_77_0m in P2(1)
mk1_77_0m.res
created by SHELXL-2018/3 at 16:56:32 on 07-Mar-2023
CELL 0.71073 15.4173 5.0170 16.2502 90.000 105.592 90.000
ZERR 4.00 0.0015 0.0005 0.0015 0.000 0.005 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H N O S CL
UNIT 44 56 4 4 4 4
MERG 2
HTAB C2 O1
HTAB C13 O2
EQIV $1 -x, y-3/2, -z+3
HTAB C19 Cl2_$1
HTAB C20 S2
HTAB N1 S2
HTAB N2 S1
FMAP 2
PLAN 20
SIZE 0.110 0.120 0.6
ACTA
BOND $H
L.S. 4
TEMP -173.00
WGHT 0.031200 0.176900
FVAR 0.21784
C1 1 0.351854 0.066185 0.149529 11.00000 0.01245 0.01541 =
0.01314 -0.00089 0.00222 0.00044
C2 1 0.419451 0.083894 0.107449 11.00000 0.01493 0.02448 =
0.01816 -0.00644 0.00529 -0.00540
AFIX 43
H2A 2 0.467553 0.206748 0.126558 11.00000 -1.20000
AFIX 0
C3 1 0.416215 -0.078671 0.037513 11.00000 0.01568 0.02498 =
0.01777 -0.00541 0.00594 -0.00238
AFIX 43
H3 2 0.461955 -0.066932 0.008467 11.00000 -1.20000
AFIX 0
C4 1 0.346151 -0.257684 0.010327 11.00000 0.01650 0.01709 =
0.01471 -0.00337 0.00173 0.00159
C5 1 0.279619 -0.281595 0.052405 11.00000 0.01856 0.02009 =
0.02312 -0.00687 0.00627 -0.00551
AFIX 43
H5 2 0.232416 -0.407588 0.033739 11.00000 -1.20000
AFIX 0
C6 1 0.282653 -0.119669 0.122058 11.00000 0.01658 0.02097 =
0.02015 -0.00382 0.00752 -0.00411
AFIX 43
H6 2 0.237290 -0.135039 0.151438 11.00000 -1.20000
AFIX 0
C7 1 0.409116 0.361215 0.276581 11.00000 0.01329 0.01612 =
0.01350 -0.00104 0.00373 -0.00122
C8 1 0.587310 0.206733 0.416589 11.00000 0.02418 0.02610 =
0.01678 0.00432 0.00016 -0.00333
AFIX 137
H8A 2 0.533102 0.191469 0.436836 11.00000 -1.50000
H8B 2 0.637130 0.274749 0.462810 11.00000 -1.50000
H8C 2 0.603230 0.030984 0.398713 11.00000 -1.50000
AFIX 0
C9 1 0.569526 0.396441 0.341644 11.00000 0.01270 0.01599 =
0.01465 -0.00162 -0.00013 -0.00146
AFIX 13
H9 2 0.555206 0.577305 0.360300 11.00000 -1.20000
AFIX 0
C10 1 0.646846 0.417188 0.300816 11.00000 0.01430 0.01797 =
0.02158 0.00145 0.00318 -0.00240
AFIX 23
H10A 2 0.658195 0.239034 0.279654 11.00000 -1.20000
H10B 2 0.701819 0.471755 0.344903 11.00000 -1.20000
AFIX 0
C11 1 0.629761 0.614429 0.227122 11.00000 0.02661 0.02189 =
0.02659 0.00346 0.00921 -0.00342
AFIX 137
H11A 2 0.578675 0.553323 0.180904 11.00000 -1.50000
H11B 2 0.683510 0.627046 0.206055 11.00000 -1.50000
H11C 2 0.616089 0.790011 0.246922 11.00000 -1.50000
AFIX 0
C12 1 0.152844 0.865168 0.365861 11.00000 0.01369 0.01478 =
0.01239 -0.00068 0.00228 0.00087
C13 1 0.082132 0.872189 0.404267 11.00000 0.01508 0.02156 =
0.01755 -0.00398 0.00611 -0.00418
AFIX 43
H13 2 0.031960 0.756607 0.384976 11.00000 -1.20000
AFIX 0
C14 1 0.085356 1.048864 0.470843 11.00000 0.01684 0.02279 =
0.01815 -0.00464 0.00696 -0.00114
AFIX 43
H14 2 0.037264 1.054228 0.497095 11.00000 -1.20000
AFIX 0
C15 1 0.158366 1.216822 0.498962 11.00000 0.01753 0.01486 =
0.01354 -0.00154 0.00244 0.00206
C16 1 0.228628 1.216403 0.460322 11.00000 0.01520 0.01746 =
0.01850 -0.00290 0.00307 -0.00235
AFIX 43
H16 2 0.278113 1.334668 0.479234 11.00000 -1.20000
AFIX 0
C17 1 0.225269 1.040843 0.393863 11.00000 0.01412 0.01802 =
0.01748 -0.00184 0.00531 -0.00149
AFIX 43
H17 2 0.272809 1.039580 0.366869 11.00000 -1.20000
AFIX 0
C18 1 0.096915 0.541163 0.245592 11.00000 0.01345 0.01606 =
0.01287 0.00037 0.00278 -0.00063
C19 1 -0.115404 0.350832 0.258094 11.00000 0.02103 0.03661 =
0.03538 -0.00479 0.01122 -0.00740
AFIX 137
H19A 2 -0.077210 0.226643 0.298634 11.00000 -1.50000
H19B 2 -0.170239 0.258910 0.226207 11.00000 -1.50000
H19C 2 -0.131607 0.501610 0.289328 11.00000 -1.50000
AFIX 0
C20 1 -0.064640 0.451812 0.196444 11.00000 0.01193 0.02389 =
0.02180 -0.00801 0.00232 -0.00247
AFIX 13
H20 2 -0.043938 0.297952 0.167480 11.00000 -1.20000
AFIX 0
C21 1 -0.117863 0.645345 0.130172 11.00000 0.01804 0.03774 =
0.02537 -0.00539 -0.00167 0.00578
AFIX 23
H21A 2 -0.133859 0.802766 0.159794 11.00000 -1.20000
H21B 2 -0.174639 0.558583 0.098314 11.00000 -1.20000
AFIX 0
C22 1 -0.067012 0.739047 0.066543 11.00000 0.03657 0.06110 =
0.02547 0.01249 0.00204 0.01533
AFIX 137
H22A 2 -0.011127 0.827881 0.097427 11.00000 -1.50000
H22B 2 -0.104658 0.864221 0.025960 11.00000 -1.50000
H22C 2 -0.052677 0.585060 0.035482 11.00000 -1.50000
AFIX 0
N1 3 0.345132 0.239298 0.216360 11.00000 0.01073 0.02089 =
0.01669 -0.00512 0.00372 -0.00077
H1 2 0.292800 0.274987 0.217835 11.00000 -1.20000
N2 3 0.159957 0.681811 0.301929 11.00000 0.01074 0.01805 =
0.01611 -0.00376 0.00437 -0.00082
H2 2 0.212566 0.652143 0.300877 11.00000 -1.20000
O1 4 0.492172 0.295882 0.274799 11.00000 0.01133 0.01794 =
0.01458 -0.00314 0.00174 -0.00054
O2 4 0.013631 0.597013 0.249058 11.00000 0.01094 0.02098 =
0.01789 -0.00593 0.00247 -0.00039
S1 5 0.383085 0.572869 0.346138 11.00000 0.01572 0.02663 =
0.01970 -0.00983 0.00542 -0.00029
S2 5 0.124556 0.322791 0.178901 11.00000 0.01356 0.02352 =
0.01815 -0.00788 0.00376 0.00004
CL1 6 0.340676 -0.452323 -0.079789 11.00000 0.02137 0.02587 =
0.01964 -0.00968 0.00377 0.00053
CL2 6 0.163751 1.430088 0.584912 11.00000 0.02176 0.02132 =
0.01908 -0.00738 0.00432 0.00135
HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00
REM MK1_77_0m in P2(1)
REM wR2 = 0.0663, GooF = S = 1.039, Restrained GooF = 1.039 for all data
REM R1 = 0.0272 for 8469 Fo > 4sig(Fo) and 0.0332 for all 9292 data
REM 281 parameters refined using 1 restraints
END
WGHT 0.0312 0.1769
REM Highest difference peak 0.363, deepest hole -0.221, 1-sigma level 0.048
Q1 1 0.1137 0.8710 0.3779 11.00000 0.05 0.36
Q2 1 0.2811 -0.1808 0.0824 11.00000 0.05 0.36
Q3 1 0.1002 0.4529 0.2087 11.00000 0.05 0.35
Q4 1 0.1886 0.9574 0.3779 11.00000 0.05 0.34
Q5 1 0.3848 0.0599 0.1268 11.00000 0.05 0.34
Q6 1 0.1957 1.1930 0.4820 11.00000 0.05 0.33
Q7 1 0.2271 1.1211 0.4297 11.00000 0.05 0.33
Q8 1 0.3204 -0.0299 0.1369 11.00000 0.05 0.33
Q9 1 0.0787 0.9494 0.4400 11.00000 0.05 0.33
Q10 1 0.3807 0.3153 0.2361 11.00000 0.05 0.31
Q11 1 0.1269 1.1211 0.4881 11.00000 0.05 0.30
Q12 1 0.3829 -0.1877 0.0239 11.00000 0.05 0.28
Q13 1 0.5821 0.3146 0.3798 11.00000 0.05 0.28
Q14 1 -0.0860 0.6779 0.1072 11.00000 0.05 0.27
Q15 1 0.3215 -0.2646 0.0400 11.00000 0.05 0.26
Q16 1 0.1251 0.6400 0.2764 11.00000 0.05 0.26
Q17 1 0.3063 -0.2369 0.0240 11.00000 0.05 0.25
Q18 1 0.6052 0.3991 0.3216 11.00000 0.05 0.24
Q19 1 -0.0810 0.5695 0.1574 11.00000 0.05 0.24
Q20 1 0.3961 0.4734 0.3072 11.00000 0.05 0.24
;
_shelx_res_checksum 7810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.35185(9) 0.0662(3) 0.14953(8) 0.0139(2) Uani d 1 . .
C C2 0.41945(10) 0.0839(4) 0.10745(9) 0.0190(3) Uani d 1 . .
H H2A 0.467553 0.206748 0.126558 0.023 Uiso calc 1 . .
C C3 0.41621(10) -0.0787(4) 0.03751(10) 0.0192(3) Uani d 1 . .
H H3 0.461955 -0.066932 0.008467 0.023 Uiso calc 1 . .
C C4 0.34615(10) -0.2577(3) 0.01033(9) 0.0166(3) Uani d 1 . .
C C5 0.27962(11) -0.2816(4) 0.05240(10) 0.0205(3) Uani d 1 . .
H H5 0.232416 -0.407588 0.033739 0.025 Uiso calc 1 . .
C C6 0.28265(10) -0.1197(3) 0.12206(10) 0.0187(3) Uani d 1 . .
H H6 0.23729 -0.135039 0.151438 0.022 Uiso calc 1 . .
C C7 0.40912(9) 0.3612(3) 0.27658(9) 0.0143(3) Uani d 1 . .
C C8 0.58731(11) 0.2067(4) 0.41659(10) 0.0234(3) Uani d 1 . .
H H8A 0.533102 0.191469 0.436836 0.035 Uiso calc 1 . .
H H8B 0.63713 0.274749 0.46281 0.035 Uiso calc 1 . .
H H8C 0.60323 0.030984 0.398713 0.035 Uiso calc 1 . .
C C9 0.56953(10) 0.3964(3) 0.34164(9) 0.0152(3) Uani d 1 . .
H H9 0.555206 0.577305 0.3603 0.018 Uiso calc 1 . .
C C10 0.64685(10) 0.4172(3) 0.30082(10) 0.0183(3) Uani d 1 . .
H H10A 0.658195 0.239034 0.279654 0.022 Uiso calc 1 . .
H H10B 0.701819 0.471755 0.344903 0.022 Uiso calc 1 . .
C C11 0.62976(12) 0.6144(4) 0.22712(11) 0.0246(3) Uani d 1 . .
H H11A 0.578675 0.553323 0.180904 0.037 Uiso calc 1 . .
H H11B 0.68351 0.627046 0.206055 0.037 Uiso calc 1 . .
H H11C 0.616089 0.790011 0.246922 0.037 Uiso calc 1 . .
C C12 0.15284(10) 0.8652(3) 0.36586(9) 0.0139(3) Uani d 1 . .
C C13 0.08213(10) 0.8722(3) 0.40427(9) 0.0177(3) Uani d 1 . .
H H13 0.03196 0.756607 0.384976 0.021 Uiso calc 1 . .
C C14 0.08536(10) 1.0489(4) 0.47084(9) 0.0188(3) Uani d 1 . .
H H14 0.037264 1.054228 0.497095 0.023 Uiso calc 1 . .
C C15 0.15837(10) 1.2168(3) 0.49896(9) 0.0156(3) Uani d 1 . .
C C16 0.22863(10) 1.2164(3) 0.46032(10) 0.0173(3) Uani d 1 . .
H H16 0.278113 1.334668 0.479234 0.021 Uiso calc 1 . .
C C17 0.22527(9) 1.0408(3) 0.39386(9) 0.0163(3) Uani d 1 . .
H H17 0.272809 1.03958 0.366869 0.02 Uiso calc 1 . .
C C18 0.09692(9) 0.5412(3) 0.24559(8) 0.0143(2) Uani d 1 . .
C C19 -0.11540(12) 0.3508(5) 0.25809(12) 0.0303(4) Uani d 1 . .
H H19A -0.07721 0.226643 0.298634 0.045 Uiso calc 1 . .
H H19B -0.170239 0.25891 0.226207 0.045 Uiso calc 1 . .
H H19C -0.131607 0.50161 0.289328 0.045 Uiso calc 1 . .
C C20 -0.06464(10) 0.4518(4) 0.19644(10) 0.0196(3) Uani d 1 . .
H H20 -0.043938 0.297952 0.16748 0.024 Uiso calc 1 . .
C C21 -0.11786(11) 0.6453(4) 0.13017(11) 0.0285(4) Uani d 1 . .
H H21A -0.133859 0.802766 0.159794 0.034 Uiso calc 1 . .
H H21B -0.174639 0.558583 0.098314 0.034 Uiso calc 1 . .
C C22 -0.06701(14) 0.7390(6) 0.06654(13) 0.0423(6) Uani d 1 . .
H H22A -0.011127 0.827881 0.097427 0.063 Uiso calc 1 . .
H H22B -0.104658 0.864221 0.02596 0.063 Uiso calc 1 . .
H H22C -0.052677 0.58506 0.035482 0.063 Uiso calc 1 . .
N N1 0.34513(8) 0.2393(3) 0.21636(8) 0.0161(2) Uani d 1 . .
H H1 0.2928(13) 0.275(5) 0.2178(12) 0.019 Uiso d 1 . .
N N2 0.15996(8) 0.6818(3) 0.30193(8) 0.0148(2) Uani d 1 . .
H H2 0.2126(13) 0.652(4) 0.3009(12) 0.018 Uiso d 1 . .
O O1 0.49217(6) 0.2959(2) 0.27480(6) 0.0150(2) Uani d 1 . .
O O2 0.01363(7) 0.5970(2) 0.24906(7) 0.0169(2) Uani d 1 . .
S S1 0.38309(2) 0.57287(9) 0.34614(2) 0.02056(8) Uani d 1 . .
S S2 0.12456(2) 0.32279(9) 0.17890(2) 0.01850(8) Uani d 1 . .
Cl Cl1 0.34068(3) -0.45232(9) -0.07979(2) 0.02263(8) Uani d 1 . .
Cl Cl2 0.16375(3) 1.43009(8) 0.58491(2) 0.02094(8) 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 0.0125(5) 0.0154(6) 0.0131(5) 0.0004(6) 0.0022(4) -0.0009(6)
C2 0.0149(6) 0.0245(8) 0.0182(6) -0.0054(6) 0.0053(5) -0.0064(6)
C3 0.0157(6) 0.0250(8) 0.0178(6) -0.0024(6) 0.0059(5) -0.0054(6)
C4 0.0165(6) 0.0171(7) 0.0147(6) 0.0016(5) 0.0017(5) -0.0034(5)
C5 0.0186(7) 0.0201(8) 0.0231(7) -0.0055(6) 0.0063(6) -0.0069(6)
C6 0.0166(7) 0.0210(8) 0.0202(6) -0.0041(6) 0.0075(5) -0.0038(6)
C7 0.0133(6) 0.0161(7) 0.0135(6) -0.0012(5) 0.0037(5) -0.0010(5)
C8 0.0242(8) 0.0261(8) 0.0168(7) -0.0033(7) 0.0002(6) 0.0043(6)
C9 0.0127(6) 0.0160(7) 0.0147(6) -0.0015(5) -0.0001(5) -0.0016(5)
C10 0.0143(6) 0.0180(7) 0.0216(7) -0.0024(6) 0.0032(5) 0.0014(6)
C11 0.0266(8) 0.0219(9) 0.0266(8) -0.0034(6) 0.0092(6) 0.0035(6)
C12 0.0137(6) 0.0148(7) 0.0124(6) 0.0009(5) 0.0023(5) -0.0007(5)
C13 0.0151(6) 0.0216(8) 0.0176(6) -0.0042(5) 0.0061(5) -0.0040(6)
C14 0.0168(6) 0.0228(7) 0.0181(6) -0.0011(6) 0.0070(5) -0.0046(6)
C15 0.0175(6) 0.0149(6) 0.0135(6) 0.0021(5) 0.0024(5) -0.0015(5)
C16 0.0152(6) 0.0175(7) 0.0185(6) -0.0023(6) 0.0031(5) -0.0029(6)
C17 0.0141(6) 0.0180(7) 0.0175(6) -0.0015(6) 0.0053(5) -0.0018(6)
C18 0.0134(6) 0.0161(6) 0.0129(5) -0.0006(5) 0.0028(4) 0.0004(5)
C19 0.0210(8) 0.0366(11) 0.0354(9) -0.0074(8) 0.0112(7) -0.0048(9)
C20 0.0119(6) 0.0239(8) 0.0218(7) -0.0025(6) 0.0023(5) -0.0080(6)
C21 0.0180(7) 0.0377(11) 0.0254(8) 0.0058(7) -0.0017(6) -0.0054(7)
C22 0.0366(11) 0.0611(16) 0.0255(9) 0.0153(11) 0.0020(8) 0.0125(10)
N1 0.0107(5) 0.0209(6) 0.0167(6) -0.0008(5) 0.0037(4) -0.0051(5)
N2 0.0107(5) 0.0181(6) 0.0161(5) -0.0008(5) 0.0044(4) -0.0038(5)
O1 0.0113(4) 0.0179(5) 0.0146(4) -0.0005(4) 0.0017(3) -0.0031(4)
O2 0.0109(4) 0.0210(6) 0.0179(5) -0.0004(4) 0.0025(4) -0.0059(4)
S1 0.01572(15) 0.0266(2) 0.01970(16) -0.00029(16) 0.00542(12) -0.00983(16)
S2 0.01356(15) 0.02352(19) 0.01815(16) 0.00004(15) 0.00376(12) -0.00788(15)
Cl1 0.02137(17) 0.02587(19) 0.01964(16) 0.00053(16) 0.00377(13) -0.00968(16)
Cl2 0.02176(17) 0.02132(18) 0.01908(16) 0.00135(15) 0.00432(13) -0.00738(14)
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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.013
1 0 1 0.058
5 -1 2 0.153
-5 1 -2 0.328
1 0 -1 0.055
-1 0 1 0.045
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
C2 C1 C6 . . 119.55(14) ?
C2 C1 N1 . . 123.74(14) ?
C6 C1 N1 . . 116.58(12) ?
C3 C2 C1 . . 119.78(15) ?
C3 C2 H2A . . 120.1 ?
C1 C2 H2A . . 120.1 ?
C4 C3 C2 . . 119.74(14) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C5 C4 C3 . . 121.20(14) ?
C5 C4 Cl1 . . 119.48(12) ?
C3 C4 Cl1 . . 119.31(12) ?
C4 C5 C6 . . 119.16(15) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C5 C6 C1 . . 120.55(14) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
O1 C7 N1 . . 113.38(13) ?
O1 C7 S1 . . 125.26(11) ?
N1 C7 S1 . . 121.35(11) ?
C9 C8 H8A . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C9 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O1 C9 C8 . . 108.35(12) ?
O1 C9 C10 . . 106.11(11) ?
C8 C9 C10 . . 113.72(13) ?
O1 C9 H9 . . 109.5 ?
C8 C9 H9 . . 109.5 ?
C10 C9 H9 . . 109.5 ?
C9 C10 C11 . . 113.53(13) ?
C9 C10 H10A . . 108.9 ?
C11 C10 H10A . . 108.9 ?
C9 C10 H10B . . 108.9 ?
C11 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.7 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C17 . . 119.34(13) ?
C13 C12 N2 . . 124.73(14) ?
C17 C12 N2 . . 115.86(13) ?
C14 C13 C12 . . 119.74(14) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C15 C14 C13 . . 120.14(13) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 120.93(14) ?
C14 C15 Cl2 . . 119.89(12) ?
C16 C15 Cl2 . . 119.18(12) ?
C17 C16 C15 . . 118.89(14) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C16 C17 C12 . . 120.93(13) ?
C16 C17 H17 . . 119.5 ?
C12 C17 H17 . . 119.5 ?
O2 C18 N2 . . 112.99(13) ?
O2 C18 S2 . . 125.57(11) ?
N2 C18 S2 . . 121.44(11) ?
C20 C19 H19A . . 109.5 ?
C20 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C20 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O2 C20 C19 . . 105.68(13) ?
O2 C20 C21 . . 107.36(14) ?
C19 C20 C21 . . 113.99(14) ?
O2 C20 H20 . . 109.9 ?
C19 C20 H20 . . 109.9 ?
C21 C20 H20 . . 109.9 ?
C20 C21 C22 . . 113.51(15) ?
C20 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
C20 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C7 N1 C1 . . 130.59(13) ?
C7 N1 H1 . . 114.2(15) ?
C1 N1 H1 . . 115.2(15) ?
C18 N2 C12 . . 131.16(13) ?
C18 N2 H2 . . 115.1(14) ?
C12 N2 H2 . . 113.7(14) ?
C7 O1 C9 . . 119.61(11) ?
C18 O2 C20 . . 121.44(12) ?
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 C2 . 1.3945(19) ?
C1 C6 . 1.397(2) ?
C1 N1 . 1.4160(19) ?
C2 C3 . 1.389(2) ?
C2 H2A . 0.95 ?
C3 C4 . 1.383(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.382(2) ?
C4 Cl1 . 1.7432(16) ?
C5 C6 . 1.384(2) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 O1 . 1.3296(17) ?
C7 N1 . 1.3364(19) ?
C7 S1 . 1.6763(15) ?
C8 C9 . 1.512(2) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O1 . 1.4698(17) ?
C9 C10 . 1.516(2) ?
C9 H9 . 1 ?
C10 C11 . 1.521(2) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.395(2) ?
C12 C17 . 1.399(2) ?
C12 N2 . 1.4138(19) ?
C13 C14 . 1.389(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.382(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.390(2) ?
C15 Cl2 . 1.7436(16) ?
C16 C17 . 1.384(2) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 O2 . 1.3301(17) ?
C18 N2 . 1.3425(18) ?
C18 S2 . 1.6747(16) ?
C19 C20 . 1.515(2) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 O2 . 1.4708(18) ?
C20 C21 . 1.517(3) ?
C20 H20 . 1 ?
C21 C22 . 1.530(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
N1 H1 . 0.83(2) ?
N2 H2 . 0.829(19) ?
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 H1 S2 . 0.83(2) 2.511(19) 3.3163(13) 163.0(18) yes
N2 H2 S1 . 0.829(19) 2.563(19) 3.3645(13) 162.8(17) yes
C6 H6 S2 . 0.95 2.99 3.5961(17) 123.3 yes
C17 H17 S1 . 0.95 2.97 3.6122(16) 126.5 yes
C2 H2A O1 . 0.95 2.38 2.8539(18) 110.6 yes
C13 H13 O2 . 0.95 2.29 2.8197(19) 114.2 yes