#------------------------------------------------------------------------------
#$Date: 2024-06-19 04:56:28 +0300 (Wed, 19 Jun 2024) $
#$Revision: 292462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023172.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_2023172
loop_
_publ_author_name
'Risken, Robin'
'Kuzu, Yasin Mehmet'
'Schmidt, Annika'
'Strohmann, Carsten'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
dimethyl(phenyl)phosphine sulfide
;
_journal_coeditor_code HB8100
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005668
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C8 H11 P S'
_chemical_formula_moiety 'C8 H11 P S'
_chemical_formula_sum 'C8 H11 P S'
_chemical_formula_weight 170.20
_chemical_name_common
;
Dimethyl(phenyl)phosphine sulfide
;
_chemical_name_systematic
;
Dimethyl(phenyl)phosphanethione
;
_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 geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha 90
_cell_angle_beta 99.372(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.2805(2)
_cell_length_b 7.6549(2)
_cell_length_c 19.3578(8)
_cell_measurement_reflns_used 3458
_cell_measurement_temperature 100.0
_cell_measurement_theta_max 79.23
_cell_measurement_theta_min 4.63
_cell_volume 918.23(5)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2018)
;
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2018)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0287
_diffrn_reflns_av_unetI/netI 0.0170
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 12606
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 74.716
_diffrn_reflns_theta_min 4.630
_diffrn_source_current 0.0
_diffrn_source_power 0.0
_diffrn_source_voltage 0.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 4.172
_exptl_absorpt_correction_T_max 0.5871
_exptl_absorpt_correction_T_min 0.4645
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.231
_exptl_crystal_description needle
_exptl_crystal_F_000 360
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.134
_exptl_crystal_size_min 0.095
_refine_diff_density_max 0.340
_refine_diff_density_min -0.234
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.057
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 93
_refine_ls_number_reflns 1886
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.057
_refine_ls_R_factor_all 0.0270
_refine_ls_R_factor_gt 0.0243
_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^)+(0.0310P)^2^+0.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0624
_refine_ls_wR_factor_ref 0.0642
_reflns_number_gt 1745
_reflns_number_total 1886
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8100.cif
_cod_data_source_block I
_cod_database_code 2023172
_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 0.593
_shelx_estimated_absorpt_t_max 0.693
_shelx_hkl_file
;
1 0 0 -0.1897 1.16506 10
1 0 0 1.02081 2.82080 1
-1 0 0 -0.4423 1.03946 10
-1 0 0 3.20535 3.17408 1
2 0 0 1919.52 50.9220 2
2 0 0 2056.56 54.0385 10
-2 0 0 1984.92 68.1835 1
2 0 0 2038.49 68.1730 1
-2 0 0 2005.23 53.2795 10
-3 0 0 -0.5065 1.60138 10
3 0 0 -0.1846 2.38938 8
3 0 0 -0.0227 1.27509 2
3 0 0 9.66614 6.56970 1
3 0 0 -0.0831 3.24657 4
3 0 0 2.94795 1.77407 7
-3 0 0 -2.7238 4.94433 1
3 0 0 0.96132 1.07251 3
-4 0 0 256.149 13.2285 10
-4 0 0 260.222 31.9499 1
4 0 0 248.174 9.91548 4
4 0 0 238.182 11.0482 6
4 0 0 255.367 9.54527 2
4 0 0 259.873 14.5540 8
5 0 0 -0.8591 1.25646 2
5 0 0 -0.5142 2.37553 8
5 0 0 0.22512 1.90782 4
6 0 0 763.400 23.3693 4
6 0 0 752.663 30.6266 8
0 -1 0 0.31964 0.72576 2
0 -1 0 0.08839 0.63463 7
0 -1 0 0.62096 0.43412 10
0 -1 0 0.87891 2.24096 1
0 -1 0 -0.0228 0.48117 3
0 1 0 -0.0380 0.41484 3
0 1 0 0.25988 0.58827 7
0 1 0 0.33041 0.42538 10
0 1 0 1.55126 2.02466 1
-1 -1 0 368.983 10.5437 10
1 -1 0 363.671 11.4145 10
1 -1 0 346.744 9.23980 3
-1 -1 0 367.195 17.8857 1
1 -1 0 346.568 9.57203 7
1 1 0 360.430 11.3681 7
-1 1 0 372.703 11.3637 10
-1 1 0 367.373 17.5828 1
1 1 0 375.899 10.6934 10
1 1 0 365.688 18.3569 1
-1 1 0 371.692 17.3611 1
1 1 0 371.226 10.1453 3
-2 -1 0 857.397 38.4644 1
2 -1 0 873.096 23.4328 2
-2 -1 0 872.856 25.2095 10
2 -1 0 866.215 26.6992 10
2 1 0 908.164 26.0118 10
2 1 0 918.139 40.0290 1
-2 1 0 886.695 39.1631 1
-2 1 0 869.051 26.0090 10
-2 1 0 898.157 38.8963 1
-3 -1 0 571.164 36.3523 1
3 -1 0 532.890 17.2152 4
3 -1 0 576.326 15.7715 3
3 -1 0 591.060 17.5574 7
3 -1 0 614.176 22.6629 8
-3 -1 0 568.222 19.5323 10
-3 1 0 575.493 36.9806 1
-3 1 0 603.848 38.8568 1
-3 1 0 594.300 20.6062 10
3 1 0 543.752 16.9575 4
3 1 0 587.902 21.6152 8
4 -1 0 1056.67 33.9599 7
-4 -1 0 1115.20 36.1086 10
-4 -1 0 1093.95 67.4732 1
4 -1 0 1111.81 31.8154 4
4 -1 0 1151.73 34.2300 6
4 -1 0 1119.92 31.1621 2
4 -1 0 1155.83 39.0226 8
4 1 0 1125.66 71.3064 1
4 1 0 1135.97 32.0190 4
4 1 0 1189.16 38.3878 8
-4 1 0 1106.81 37.1916 10
4 1 0 1074.33 31.4978 2
-5 -1 0 198.258 9.25964 11
5 -1 0 219.287 16.3880 8
5 -1 0 213.174 8.97585 2
5 -1 0 207.706 10.9320 6
5 1 0 218.652 9.57951 2
5 1 0 214.000 9.39512 4
5 1 0 224.342 14.3472 8
6 -1 0 2.28739 3.53330 8
6 -1 0 3.91453 2.42736 4
6 1 0 2.69228 1.99831 4
6 1 0 -0.5263 2.06619 2
6 1 0 0.26090 2.78898 8
7 -1 0 15.2522 2.72115 9
7 -1 0 11.6378 3.14685 13
-7 -1 0 6.84953 6.61407 13
0 -2 0 2433.32 71.1976 1
0 -2 0 2373.31 59.6538 10
0 -2 0 2286.98 60.2209 2
0 2 0 2408.52 61.2262 7
0 2 0 2416.39 70.2443 1
0 2 0 2436.68 59.9270 3
-1 -2 0 35.6449 1.80621 10
1 -2 0 34.3021 6.74144 1
1 -2 0 36.4607 2.99678 7
1 -2 0 38.7848 3.25248 10
-1 -2 0 45.2439 7.46374 1
1 -2 0 37.1213 2.28265 2
-1 2 0 39.3119 3.18594 10
1 2 0 36.1486 7.24192 1
-1 2 0 33.9248 7.05751 1
1 2 0 40.1987 2.50000 3
-1 2 0 40.3365 2.11730 7
-1 2 0 40.0106 1.56945 3
1 2 0 36.1415 3.38293 7
-2 -2 0 388.318 24.8641 1
2 -2 0 377.330 11.3534 2
-2 -2 0 373.043 12.2696 10
2 2 0 395.923 13.0017 10
2 2 0 361.420 25.8881 1
-2 2 0 409.342 25.6885 1
-2 2 0 408.680 26.6154 1
3 -2 0 107.878 5.00932 2
3 -2 0 104.680 6.00438 4
-3 -2 0 107.705 16.8167 1
3 -2 0 120.433 9.09690 8
-3 -2 0 105.808 6.40930 10
-3 2 0 117.677 17.5690 1
3 2 0 113.731 7.63487 8
3 2 0 123.119 17.3905 1
-3 2 0 108.777 17.9956 1
-3 2 0 107.397 7.56462 10
4 -2 0 306.277 17.0010 8
4 -2 0 296.099 11.5649 4
-4 -2 0 287.317 11.3353 11
4 -2 0 326.836 15.5225 15
4 -2 0 306.229 13.3840 6
4 -2 0 299.369 10.6805 2
4 2 0 294.730 21.3612 8
-4 2 0 316.813 16.1952 10
4 2 0 312.410 11.8686 2
5 -2 0 279.623 12.9177 6
5 -2 0 274.599 10.2643 2
-5 -2 0 249.722 10.8198 11
5 -2 0 264.599 11.3106 4
5 2 0 253.189 17.1149 8
5 2 0 255.293 11.2230 2
6 -2 0 819.341 29.7938 13
6 -2 0 803.830 24.2452 4
6 -2 0 770.799 31.7397 8
6 2 0 728.208 24.9116 2
7 -2 0 138.313 6.98878 9
7 -2 0 146.260 7.37763 13
-7 -2 0 136.808 6.24882 15
-7 -2 0 134.348 8.22672 13
0 -3 0 6.69209 4.15487 1
0 -3 0 0.45738 1.22150 2
0 3 0 -2.0352 1.00958 7
0 3 0 1.26326 3.91715 1
0 3 0 -1.1695 0.70683 3
1 -3 0 36.3085 2.74358 2
1 -3 0 30.8467 8.10098 1
1 -3 0 39.4268 3.38802 10
-1 -3 0 33.9671 7.93355 1
1 3 0 44.2855 9.46770 1
-1 3 0 35.5833 1.80080 3
-1 3 0 32.4077 8.60932 1
-1 3 0 37.3853 3.41583 10
-1 3 0 33.6671 2.45062 7
-2 -3 0 11.8479 5.95330 1
2 -3 0 6.78387 1.67443 2
-2 3 0 -0.4373 5.45510 1
-2 3 0 9.20639 3.09337 10
2 3 0 15.2995 7.54481 1
-2 3 0 11.8785 6.74508 1
3 -3 0 39.8939 4.12506 4
3 -3 0 41.4165 3.17755 2
3 -3 0 34.7695 4.38370 6
-3 -3 0 36.1157 3.83553 11
-3 -3 0 41.3854 3.51341 10
3 -3 0 34.4112 5.95238 15
3 -3 0 37.2282 2.50023 5
3 -3 0 37.9108 5.97036 8
-3 3 0 43.6061 5.42915 10
-3 3 0 51.7437 14.8290 1
4 -3 0 990.183 36.3170 8
-4 -3 0 955.475 29.1532 12
4 -3 0 992.380 28.0649 2
4 -3 0 995.173 31.5047 6
-4 -3 0 946.633 36.8678 10
4 -3 0 984.519 28.9182 4
4 -3 0 991.183 34.4133 13
-4 -3 0 987.085 29.3300 11
5 -3 0 7.13076 2.70585 4
-5 -3 0 -0.1716 3.72594 11
5 -3 0 2.89012 3.33490 8
5 -3 0 4.38633 3.15164 13
5 -3 0 6.25234 3.02502 6
5 -3 0 5.40568 1.90258 2
5 3 0 6.04440 2.21543 2
6 -3 0 1.22530 2.05700 4
6 -3 0 2.07928 2.33629 13
-6 -3 0 0.65070 1.90867 15
6 -3 0 1.58984 2.92218 8
-6 -3 0 -1.7298 3.40549 13
7 -3 0 65.4579 4.72047 9
0 -4 0 1655.99 73.3353 1
0 -4 0 1845.62 48.9875 11
0 4 0 1900.53 69.9502 1
1 -4 0 580.368 18.3336 10
-1 -4 0 565.709 18.6867 11
-1 -4 0 620.578 36.2628 1
1 -4 0 594.723 17.4870 2
1 -4 0 595.193 34.2365 1
-1 4 0 554.059 32.3203 1
1 4 0 561.730 34.8731 1
-1 4 0 609.964 17.8878 7
-1 4 0 625.338 16.1416 3
2 -4 0 7.91863 1.84446 2
2 -4 0 4.72396 2.77104 8
2 -4 0 10.9777 2.20598 4
-2 -4 0 5.00622 2.11192 11
-2 -4 0 7.40651 2.08151 12
2 -4 0 8.29694 3.60456 15
-2 -4 0 7.21757 2.45419 15
2 -4 0 10.8120 2.60641 6
2 -4 0 6.56255 1.34545 5
-2 4 0 6.58175 2.31939 10
-2 4 0 5.19832 8.67289 1
3 -4 0 1164.89 38.8768 8
3 -4 0 1189.72 32.3073 2
-3 -4 0 1168.30 34.6244 15
-3 -4 0 1162.89 33.6360 11
3 -4 0 1140.90 32.3965 4
3 -4 0 1209.91 38.9036 15
3 -4 0 1142.15 35.6789 6
-3 -4 0 1115.89 33.1618 16
-3 -4 0 1174.03 34.0854 12
3 -4 0 1174.23 36.6266 13
3 -4 0 1136.74 30.3885 5
-3 -4 0 1085.40 42.4510 13
-3 4 0 1165.46 37.9902 10
4 -4 0 50.0630 9.51874 8
-4 -4 0 54.5115 5.41026 15
4 -4 0 67.3232 4.46728 2
-4 -4 0 50.9725 6.50370 13
-4 -4 0 44.3446 4.65080 12
4 -4 0 52.9737 6.36283 6
4 -4 0 54.2414 3.31505 5
4 -4 0 56.4467 6.22565 13
4 -4 0 43.0802 6.95366 15
-5 -4 0 216.118 10.8129 15
5 -4 0 229.735 14.8237 8
5 -4 0 229.963 9.82142 4
5 -4 0 236.878 11.8605 6
5 -4 0 227.800 11.6986 13
-5 -4 0 232.954 12.8438 13
-5 -4 0 206.188 9.36381 12
5 4 0 236.609 11.1410 2
-6 -4 0 386.038 14.1885 15
6 -4 0 398.221 18.3744 8
6 -4 0 421.310 13.4730 4
7 -4 0 42.0591 3.25393 9
0 -5 0 -0.1273 0.90681 5
0 -5 0 0.34691 1.28952 12
0 -5 0 -0.3677 1.77067 15
0 -5 0 1.57065 1.79358 6
0 -5 0 -3.3876 1.74949 11
-1 -5 0 227.760 9.78124 6
-1 -5 0 223.430 6.97439 5
-1 -5 0 242.141 11.9906 15
1 -5 0 232.432 9.86847 12
1 -5 0 220.792 7.16279 5
-1 -5 0 223.807 10.2157 16
1 -5 0 227.112 10.7603 6
-1 -5 0 223.536 10.1239 12
1 -5 0 237.914 12.8852 15
-1 -5 0 235.735 10.2678 11
1 -5 0 211.081 8.65276 2
-2 -5 0 308.124 12.6154 16
2 -5 0 313.627 11.5131 2
2 -5 0 337.662 16.7415 15
-2 -5 0 321.412 12.8092 11
-2 -5 0 319.191 13.1737 12
2 -5 0 326.685 14.2069 6
-2 -5 0 313.726 13.9821 15
2 -5 0 305.129 9.66140 5
3 -5 0 10.0301 2.43733 4
3 -5 0 15.0510 3.95448 6
-3 -5 0 9.56461 2.46526 16
3 -5 0 10.3015 2.32872 2
3 -5 0 1.76521 3.23361 8
3 -5 0 8.07404 4.40704 15
-3 -5 0 8.57509 2.72316 12
3 -5 0 11.6415 1.89416 5
-3 -5 0 9.92856 2.87690 15
4 -5 0 167.935 7.89067 2
4 -5 0 175.207 12.7876 15
4 -5 0 176.807 7.89658 4
4 -5 0 174.592 11.7297 8
4 -5 0 168.959 6.28607 5
4 -5 0 158.140 10.1154 6
-4 -5 0 170.812 9.81147 15
-4 -5 0 175.363 9.25453 12
5 -5 0 23.5232 3.25562 4
5 -5 0 26.6792 4.42107 6
-5 -5 0 29.6206 3.46646 12
-5 -5 0 24.6171 3.69521 15
5 -5 0 25.4447 5.14056 8
6 -5 0 13.2905 2.87072 9
0 -6 0 238.657 7.69769 5
0 -6 0 254.015 11.5864 6
0 -6 0 246.785 13.8496 15
0 -6 0 244.445 11.2595 12
1 -6 0 230.080 10.2017 12
1 -6 0 209.728 11.1551 6
-1 -6 0 219.094 10.7923 12
1 -6 0 245.156 14.2782 15
1 -6 0 212.490 7.25295 5
-1 -6 0 210.522 10.6434 11
-1 -6 0 225.861 12.6118 15
-1 -6 0 227.404 10.5467 6
-1 -6 0 213.289 7.03780 5
2 -6 0 342.307 15.4223 6
-2 -6 0 355.011 10.3127 5
2 -6 0 369.927 18.4992 15
-2 -6 0 349.519 14.6653 12
-2 -6 0 363.122 14.0649 6
-2 -6 0 337.967 15.8445 15
2 -6 0 345.626 10.5984 5
-2 -6 0 353.830 14.2048 11
2 -6 0 320.233 13.5850 9
3 -6 0 640.911 23.6380 6
-3 -6 0 672.044 24.0976 15
-3 -6 0 679.124 22.9191 12
3 -6 0 658.517 26.9434 15
3 -6 0 664.745 18.3349 5
-3 -6 0 624.469 21.4371 11
-4 -6 0 27.2338 3.99487 12
-4 -6 0 24.2493 4.09720 15
4 -6 0 26.3957 4.32426 6
4 -6 0 23.5621 2.32464 5
4 -6 0 28.6602 5.30987 15
-5 -6 0 39.0560 2.14793 5
-5 -6 0 32.4120 3.48278 15
5 -6 0 35.0234 4.19430 9
-5 -6 0 36.8493 3.85615 6
5 -6 0 28.1863 3.37365 6
6 -6 0 137.026 5.51234 9
-6 -6 0 131.896 5.19835 6
-6 -6 0 136.061 3.92775 5
0 -7 0 0.36478 1.13037 5
0 -7 0 -0.2911 2.89003 15
0 -7 0 0.97912 2.20748 6
0 -7 0 -1.2480 1.61863 12
1 -7 0 6.41189 1.57285 5
1 -7 0 1.64580 3.50647 15
1 -7 0 8.25610 3.15285 6
-1 -7 0 3.45905 1.25687 5
-1 -7 0 7.79310 2.45011 12
-1 -7 0 2.74405 2.65844 6
-1 -7 0 9.56215 3.84966 15
2 -7 0 367.920 15.8171 6
-2 -7 0 363.158 14.6139 6
-2 -7 0 360.980 14.7855 12
2 -7 0 358.841 10.8808 5
-2 -7 0 366.175 10.6239 5
-2 -7 0 355.548 16.3816 15
2 -7 0 356.025 17.9110 15
-3 -7 0 16.8595 3.00174 6
-3 -7 0 17.9861 3.85842 15
3 -7 0 18.5407 2.18571 5
-3 -7 0 16.3121 3.41612 12
-3 -7 0 19.9817 1.90103 5
3 -7 0 14.2991 4.62877 15
3 -7 0 14.4840 3.73380 6
4 -7 0 193.522 8.09735 9
-4 -7 0 200.741 8.90199 12
4 -7 0 202.706 8.86024 6
-4 -7 0 196.563 8.97830 15
-4 -7 0 213.302 6.54784 5
-4 -7 0 202.116 9.16909 6
4 -7 0 208.383 11.8855 15
-5 -7 0 3.31513 1.44460 6
-5 -7 0 2.70347 0.75522 5
0 -8 0 6.77177 1.39492 5
0 -8 0 4.70415 3.29665 15
0 -8 0 6.17705 3.01675 6
-1 -8 0 273.938 8.27341 5
-1 -8 0 276.921 12.0731 6
-1 -8 0 269.936 13.4946 15
-1 -8 0 276.117 11.6272 12
1 -8 0 270.650 12.2414 6
1 -8 0 261.085 13.9693 15
1 -8 0 272.177 8.35026 5
2 -8 0 282.140 13.9423 15
2 -8 0 259.358 11.5378 6
-2 -8 0 280.569 11.5175 6
2 -8 0 266.165 8.13933 5
-2 -8 0 286.873 11.4694 12
-2 -8 0 268.607 7.99331 5
-2 -8 0 257.350 12.0561 15
-3 -8 0 114.775 6.31577 6
3 -8 0 124.786 8.06929 15
-3 -8 0 92.8211 5.73537 15
-3 -8 0 123.670 3.98978 5
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1 1 21 2.22312 2.69464 8
-1 1 -21 0.01944 1.22656 16
-2 -1 -21 1.32438 1.08084 16
2 -1 21 -2.3981 1.91455 8
-2 -1 -21 0.13386 1.03988 14
-2 -1 -21 1.27586 1.29402 12
2 -1 21 -1.1404 1.72505 4
-2 1 -21 0.16983 0.86380 12
-2 1 -21 1.25551 0.97744 16
4 -2 -21 0.53716 1.55382 9
4 -2 -21 -0.5226 0.93928 14
3 -2 -21 50.1761 4.13684 14
3 -2 -21 53.2885 4.85553 9
3 2 -21 52.3809 3.22702 12
3 2 -21 39.4891 3.24900 9
3 2 -21 45.6605 2.90072 14
2 -2 -21 13.7899 2.51236 14
2 -2 -21 15.1555 3.25586 9
2 -2 -21 12.5188 2.17054 12
2 2 -21 18.5979 2.66578 12
2 2 -21 15.0543 2.18579 14
2 2 -21 25.3733 3.30792 9
1 -2 -21 3.54902 1.71954 12
1 -2 -21 2.33768 1.75536 14
1 -2 -21 2.25393 2.89009 9
1 2 -21 3.14788 2.07775 12
1 2 -21 2.45848 1.89385 9
1 2 -21 1.37251 1.39447 14
0 -2 -21 16.8229 2.77389 14
0 -2 -21 13.9717 2.52863 12
0 -2 -21 16.6747 3.07816 9
0 2 -21 13.9010 2.62063 12
0 2 21 16.3043 4.41762 8
0 2 -21 16.5499 2.86870 9
0 2 21 22.1077 3.29236 4
-1 -2 -21 525.658 16.7155 12
1 -2 21 559.753 16.7681 4
-1 -2 -21 492.405 15.6229 16
1 -2 21 507.737 21.8167 8
-1 -2 -21 506.353 16.1637 14
-1 -2 -21 523.636 16.1721 9
-1 2 -21 520.974 16.4977 12
-1 2 -21 488.178 14.5967 16
-2 -2 -21 26.6878 2.57307 14
-2 -2 -21 27.2383 2.25265 16
-2 -2 -21 24.1569 2.84652 12
2 -2 21 23.3875 5.16281 8
-2 2 -21 25.8501 2.22644 12
-2 2 -21 26.0728 1.98001 16
4 -3 -21 36.2703 2.96702 9
4 -3 -21 29.4112 2.26171 14
3 -3 -21 303.054 10.4517 14
3 -3 -21 325.412 11.4318 9
3 3 -21 294.146 9.54550 12
2 -3 -21 9.27821 1.94221 14
2 -3 -21 13.1994 2.75458 9
2 3 -21 8.85208 2.09784 12
1 -3 -21 0.42916 1.75908 9
1 -3 -21 0.88898 1.16233 12
1 -3 -21 0.43358 1.53934 14
1 3 -21 0.97596 1.47930 12
0 -3 -21 29.9463 2.99284 12
0 -3 -21 34.0074 3.47437 14
0 -3 21 27.4689 5.53186 8
0 -3 21 33.6200 4.03192 4
0 3 -21 32.6059 3.25510 12
-1 -3 -21 2.51095 1.39765 12
-1 -3 -21 2.96309 1.38002 14
1 -3 21 4.91322 2.19785 4
-1 -3 -21 4.57037 1.49908 16
1 -3 21 2.04803 2.31813 8
-1 3 -21 3.50837 1.28093 12
3 -4 -21 42.1406 2.64468 14
3 -4 -21 51.7599 3.12723 9
2 -4 -21 37.7947 2.79529 14
2 -4 -21 47.4169 3.29155 9
2 4 -21 43.1439 3.26454 12
1 -4 -21 37.9385 2.78860 9
1 -4 -21 34.9976 3.34046 14
1 4 -21 39.8960 3.26147 12
0 -4 -21 1.25340 0.97879 12
0 -4 -21 0.94270 1.05213 14
0 4 -21 -0.2311 1.07831 12
-1 -4 -21 147.689 5.49585 12
-1 4 -21 157.876 6.12619 12
4 0 -22 2.92676 1.25450 14
4 0 -22 4.86376 1.54518 9
3 0 -22 -0.7261 1.60512 9
3 0 -22 1.81965 1.28255 14
2 0 -22 88.7545 5.90795 9
2 0 -22 83.0026 5.00002 14
2 0 -22 78.0017 4.53664 12
1 0 -22 -0.8043 1.45292 14
1 0 -22 -1.4057 1.19718 12
1 0 -22 0.67783 1.96326 9
0 0 22 100.743 7.26641 4
0 0 -22 78.8505 4.88627 14
0 0 -22 90.7911 5.69110 9
0 0 -22 84.0661 5.33773 12
-1 0 -22 0.89593 1.54421 9
1 0 22 0.56208 1.86738 4
-1 0 -22 0.71232 1.16928 12
-1 0 -22 0.05072 1.03601 14
1 0 22 1.86286 2.70183 8
-2 0 -22 -0.3979 0.70773 12
4 -1 -22 46.5202 3.20987 9
4 -1 -22 41.6321 2.90489 14
3 -1 -22 -1.2351 1.61207 9
3 -1 -22 1.32184 1.33321 14
3 1 -22 0.97111 1.17557 14
2 -1 -22 216.587 8.82041 14
2 -1 -22 208.002 8.61110 12
2 -1 -22 233.480 9.72418 9
2 1 -22 231.887 9.23494 9
2 1 -22 207.194 8.12004 14
2 1 -22 222.869 8.49132 12
1 -1 -22 160.434 7.87141 9
1 -1 -22 151.943 6.99645 12
1 -1 -22 164.240 7.32068 14
1 1 -22 161.712 7.40973 12
1 1 -22 160.896 7.68808 9
1 1 -22 141.555 6.46888 14
0 -1 -22 9.19325 2.10012 14
0 -1 -22 12.0465 2.71661 9
0 -1 22 5.45329 3.95182 8
0 -1 -22 11.5965 2.11416 12
0 1 -22 13.2746 2.59299 9
0 1 22 3.83233 3.10606 8
0 1 22 8.52389 2.39351 4
0 1 -22 8.60868 1.64305 14
0 1 -22 8.70477 2.12486 12
-1 -1 -22 1.62296 1.42253 9
-1 -1 -22 0.91778 1.19550 14
1 -1 22 -1.4439 2.37537 8
1 -1 22 2.98415 2.08452 4
-1 -1 -22 0.63148 1.36613 12
-1 1 -22 1.75131 1.30064 12
3 -2 -22 102.314 5.56131 9
3 -2 -22 104.788 5.15794 14
2 -2 -22 6.77246 1.85161 14
2 -2 -22 9.00080 2.46354 9
2 2 -22 10.3703 2.19189 9
2 2 -22 10.2797 1.93334 12
1 -2 -22 35.2458 3.67611 9
1 -2 -22 34.7973 3.02220 12
1 -2 -22 42.9693 3.83052 14
1 2 -22 41.9049 3.57983 9
1 2 -22 36.6463 3.39681 12
0 -2 -22 257.336 9.65875 9
0 -2 22 276.724 10.0331 4
0 -2 -22 256.947 9.58521 14
0 -2 -22 248.551 9.49033 12
0 -2 22 247.321 13.6331 8
0 2 -22 275.637 9.87759 9
0 2 -22 249.393 9.73108 12
-1 -2 -22 0.06023 0.99078 12
-1 -2 -22 -2.5636 1.08529 9
1 -2 22 0.01125 1.85675 4
1 -2 22 -0.5352 2.16658 8
-1 -2 -22 0.38038 0.91966 14
-1 2 -22 0.70293 1.09155 12
3 -3 -22 0.13602 0.82623 14
3 -3 -22 -0.0123 1.19165 9
2 -3 -22 110.215 5.60677 9
2 -3 -22 103.634 4.95556 14
2 3 -22 101.069 4.84827 12
-1 -3 22 0.04055 2.93123 8
1 -3 -22 1.82411 2.03002 9
1 -3 -22 -0.0175 1.13238 14
-1 -3 22 0.52176 1.93704 4
1 -3 -22 -1.5479 1.01885 12
1 3 -22 -0.1003 1.02008 12
0 -3 -22 13.9686 1.85988 9
0 -3 22 7.36425 3.38222 8
0 -3 -22 13.4846 1.88076 14
0 -3 -22 16.1519 2.04441 12
0 -3 22 15.6430 3.66845 4
0 3 -22 15.9788 2.11203 12
1 4 -22 27.7236 2.32451 12
3 0 -23 152.243 5.96317 9
3 0 -23 135.814 5.53174 14
2 0 -23 -2.3778 0.97385 12
2 0 -23 -0.1342 1.27913 9
2 0 -23 -0.5831 0.98723 14
1 0 -23 9.00177 1.78878 14
1 0 -23 8.23807 1.74609 12
1 0 -23 11.3279 2.39781 9
0 0 -23 -0.7942 1.05103 12
0 0 23 -0.6380 2.35597 8
0 0 -23 0.23735 1.03802 14
0 0 -23 0.97014 1.43641 9
0 0 23 1.30678 1.83757 4
-1 0 -23 145.848 5.69653 12
-1 0 -23 132.833 5.10931 14
3 -1 -23 132.318 5.45017 14
3 -1 -23 139.893 5.92523 9
2 -1 -23 25.3427 2.63012 14
2 -1 -23 23.7478 2.92081 9
2 1 -23 20.9135 2.08581 12
2 1 -23 18.3638 2.08410 14
2 1 -23 14.6974 2.94794 9
1 -1 -23 60.4399 4.29241 9
1 -1 -23 53.9832 3.77413 12
1 -1 -23 57.8559 3.86441 14
1 1 -23 57.1602 3.74263 12
1 1 -23 60.1330 3.95353 9
1 1 -23 47.5140 2.99232 14
0 -1 23 104.079 8.05821 8
0 -1 -23 126.281 5.72793 9
0 -1 -23 121.452 5.50252 12
0 -1 23 121.297 5.85904 4
0 -1 -23 122.457 5.27168 14
0 1 -23 129.820 5.82261 9
0 1 -23 124.350 5.66866 12
-1 -1 -23 137.672 5.44643 12
-1 -1 -23 133.618 4.98849 14
-1 1 -23 137.298 5.34241 12
3 -2 -23 3.62772 1.36494 9
3 -2 -23 3.02254 1.05814 14
2 -2 -23 17.7985 2.26068 14
2 -2 -23 25.1038 4.21122 9
2 2 -23 15.1016 1.90960 12
-1 -2 23 2.40826 1.90872 4
1 -2 -23 0.13622 2.08950 9
-1 -2 23 -1.4054 1.93710 8
1 -2 -23 2.31134 1.31036 14
1 -2 -23 1.56078 1.04118 12
1 2 -23 1.98250 1.39490 12
1 2 -23 2.01119 1.22754 9
0 -2 -23 8.45409 1.68314 9
0 -2 23 6.60555 2.83203 8
0 -2 -23 3.58930 1.25296 14
0 -2 23 4.96552 1.91338 4
0 -2 -23 5.81820 1.29567 12
0 2 -23 8.75305 1.50284 12
2 0 -24 143.841 5.36541 9
2 0 -24 124.566 4.81631 14
1 0 -24 0.01230 1.06982 9
1 0 -24 -0.5644 0.90404 14
1 0 -24 -0.9644 0.82507 12
1 -1 -24 8.30804 1.29579 14
1 -1 -24 9.43999 1.62740 9
1 1 -24 7.95837 1.38325 12
1 1 -24 9.77102 1.51828 9
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.5871
_exptl_absorpt_correction_T_min 0.4645
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 1.54180 6.283 7.652 19.377 89.992 99.350 89.996
)
;
_shelx_hkl_checksum 69609
_shelx_res_file
;
b1709_0m.res created by SHELXL-2014/7
TITL b1709_0m_a.res in P2(1)/n
REM Old TITL B1709_0m in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.085, Rweak 0.002, Alpha 0.018, Orientation as input
REM Formula found by SHELXT: C8 P S
CELL 1.54178 6.2805 7.6549 19.3578 90 99.372 90
ZERR 4 0.0002 0.0002 0.0008 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H P S
UNIT 32 44 4 4
L.S. 4 0 0
PLAN 5
SIZE 0.095 0.134 0.14
TEMP -173.15
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.031000 0.342000
FVAR 0.85256
P1 3 0.428067 0.759305 0.572239 11.00000 0.01838 0.02128 =
0.02246 0.00012 0.00330 0.00095
S1 4 0.732324 0.796027 0.564243 11.00000 0.01915 0.03201 =
0.03852 0.00507 0.00678 0.00062
C3 1 0.391866 0.578486 0.629924 11.00000 0.02530 0.02047 =
0.02226 -0.00154 0.00578 0.00250
C8 1 0.192801 0.494928 0.626170 11.00000 0.02608 0.02479 =
0.03375 -0.00035 0.00657 -0.00017
AFIX 43
H8 2 0.075408 0.528486 0.591330 11.00000 -1.20000
AFIX 0
C2 1 0.258641 0.716345 0.489841 11.00000 0.02663 0.02906 =
0.02383 -0.00113 0.00209 0.00096
AFIX 137
H2A 2 0.301429 0.605507 0.470788 11.00000 -1.50000
H2B 2 0.274297 0.811037 0.456969 11.00000 -1.50000
H2C 2 0.107836 0.709070 0.496849 11.00000 -1.50000
AFIX 0
C1 1 0.311549 0.946448 0.608297 11.00000 0.02853 0.02356 =
0.02935 -0.00084 0.00748 0.00230
AFIX 137
H1A 2 0.162028 0.920464 0.613299 11.00000 -1.50000
H1B 2 0.314206 1.046620 0.576924 11.00000 -1.50000
H1C 2 0.394988 0.974129 0.654295 11.00000 -1.50000
AFIX 0
C4 1 0.561847 0.527445 0.681128 11.00000 0.03039 0.03154 =
0.03210 0.00274 -0.00110 -0.00137
AFIX 43
H4 2 0.698995 0.581568 0.683586 11.00000 -1.20000
AFIX 0
C7 1 0.165701 0.362984 0.673151 11.00000 0.03769 0.02508 =
0.03964 -0.00052 0.01520 -0.00212
AFIX 43
H7 2 0.030319 0.305629 0.669987 11.00000 -1.20000
AFIX 0
C6 1 0.334508 0.314823 0.724399 11.00000 0.05533 0.02497 =
0.03003 0.00347 0.01655 0.00324
AFIX 43
H6 2 0.315159 0.224973 0.756658 11.00000 -1.20000
AFIX 0
C5 1 0.531973 0.397511 0.728759 11.00000 0.04780 0.03679 =
0.03186 0.00771 -0.00265 0.00387
AFIX 43
H5 2 0.647672 0.365371 0.764455 11.00000 -1.20000
AFIX 0
HKLF 4
REM b1709_0m_a.res in P2(1)/n
REM R1 = 0.0243 for 1745 Fo > 4sig(Fo) and 0.0270 for all 1886 data
REM 93 parameters refined using 0 restraints
END
WGHT 0.0310 0.3420
REM Highest difference peak 0.340, deepest hole -0.234, 1-sigma level 0.041
Q1 1 0.4150 0.6549 0.6022 11.00000 0.05 0.34
Q2 1 0.3788 0.8615 0.5987 11.00000 0.05 0.25
Q3 1 0.4663 0.5597 0.6547 11.00000 0.05 0.25
Q4 1 0.3319 0.7133 0.5266 11.00000 0.05 0.24
Q5 1 0.5558 0.7653 0.5628 11.00000 0.05 0.23
;
_shelx_res_checksum 56549
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
P P1 0.42807(5) 0.75930(4) 0.57224(2) 0.02071(10) Uani d 1 . .
S S1 0.73232(5) 0.79603(5) 0.56424(2) 0.02966(11) Uani d 1 . .
C C3 0.3919(2) 0.57849(16) 0.62992(6) 0.0225(3) Uani d 1 . .
C C8 0.1928(2) 0.49493(18) 0.62617(7) 0.0280(3) Uani d 1 . .
H H8 0.0754 0.5285 0.5913 0.034 Uiso calc 1 . .
C C2 0.2586(2) 0.71634(18) 0.48984(7) 0.0267(3) Uani d 1 . .
H H2A 0.3014 0.6055 0.4708 0.040 Uiso calc 1 . .
H H2B 0.2743 0.8110 0.4570 0.040 Uiso calc 1 . .
H H2C 0.1078 0.7091 0.4968 0.040 Uiso calc 1 . .
C C1 0.3115(2) 0.94645(17) 0.60830(7) 0.0268(3) Uani d 1 . .
H H1A 0.1620 0.9205 0.6133 0.040 Uiso calc 1 . .
H H1B 0.3142 1.0466 0.5769 0.040 Uiso calc 1 . .
H H1C 0.3950 0.9741 0.6543 0.040 Uiso calc 1 . .
C C4 0.5618(2) 0.52745(19) 0.68113(7) 0.0320(3) Uani d 1 . .
H H4 0.6990 0.5816 0.6836 0.038 Uiso calc 1 . .
C C7 0.1657(2) 0.36298(19) 0.67315(8) 0.0331(3) Uani d 1 . .
H H7 0.0303 0.3056 0.6700 0.040 Uiso calc 1 . .
C C6 0.3345(3) 0.31482(19) 0.72440(8) 0.0357(3) Uani d 1 . .
H H6 0.3152 0.2250 0.7567 0.043 Uiso calc 1 . .
C C5 0.5320(3) 0.3975(2) 0.72876(8) 0.0398(4) Uani d 1 . .
H H5 0.6477 0.3654 0.7645 0.048 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
P1 0.01838(17) 0.02128(17) 0.02246(17) 0.00095(11) 0.00330(12) 0.00012(12)
S1 0.01915(17) 0.03201(19) 0.0385(2) 0.00062(12) 0.00678(13) 0.00507(14)
C3 0.0253(6) 0.0205(6) 0.0223(6) 0.0025(5) 0.0058(5) -0.0015(5)
C8 0.0261(7) 0.0248(6) 0.0337(7) -0.0002(5) 0.0066(5) -0.0004(5)
C2 0.0266(7) 0.0291(7) 0.0238(6) 0.0010(5) 0.0021(5) -0.0011(5)
C1 0.0285(7) 0.0236(6) 0.0293(6) 0.0023(5) 0.0075(5) -0.0008(5)
C4 0.0304(7) 0.0315(7) 0.0321(7) -0.0014(6) -0.0011(6) 0.0027(6)
C7 0.0377(8) 0.0251(7) 0.0396(8) -0.0021(6) 0.0152(6) -0.0005(6)
C6 0.0553(10) 0.0250(7) 0.0300(7) 0.0032(6) 0.0165(7) 0.0035(6)
C5 0.0478(9) 0.0368(8) 0.0319(7) 0.0039(7) -0.0027(7) 0.0077(6)
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'
P P 0.2955 0.4335 '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
C3 P1 S1 . . 112.26(4) ?
C2 P1 S1 . . 113.55(5) ?
C2 P1 C3 . . 106.91(6) ?
C2 P1 C1 . . 105.68(6) ?
C1 P1 S1 . . 112.28(5) ?
C1 P1 C3 . . 105.58(6) ?
C8 C3 P1 . . 121.21(10) ?
C4 C3 P1 . . 119.64(10) ?
C4 C3 C8 . . 119.08(12) ?
C3 C8 H8 . . 119.9 ?
C7 C8 C3 . . 120.25(13) ?
C7 C8 H8 . . 119.9 ?
P1 C2 H2A . . 109.5 ?
P1 C2 H2B . . 109.5 ?
P1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
P1 C1 H1A . . 109.5 ?
P1 C1 H1B . . 109.5 ?
P1 C1 H1C . . 109.5 ?
H1A C1 H1B . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.24(14) ?
C5 C4 H4 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C6 C7 C8 . . 120.26(14) ?
C6 C7 H7 . . 119.9 ?
C7 C6 H6 . . 120.1 ?
C7 C6 C5 . . 119.89(13) ?
C5 C6 H6 . . 120.1 ?
C4 C5 H5 . . 119.9 ?
C6 C5 C4 . . 120.26(14) ?
C6 C5 H5 . . 119.9 ?
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
P1 S1 . 1.9623(5) ?
P1 C3 . 1.8158(13) ?
P1 C2 . 1.7977(13) ?
P1 C1 . 1.8004(13) ?
C3 C8 . 1.3957(19) ?
C3 C4 . 1.3893(18) ?
C8 H8 . 0.9500 ?
C8 C7 . 1.388(2) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C4 H4 . 0.9500 ?
C4 C5 . 1.390(2) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.379(2) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.383(2) ?
C5 H5 . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 C3 C8 C7 . . . . -176.66(10) ?
P1 C3 C4 C5 . . . . 175.48(12) ?
S1 P1 C3 C8 . . . . -159.38(10) ?
S1 P1 C3 C4 . . . . 23.85(12) ?
C3 C8 C7 C6 . . . . 0.8(2) ?
C3 C4 C5 C6 . . . . 1.7(2) ?
C8 C3 C4 C5 . . . . -1.4(2) ?
C8 C7 C6 C5 . . . . -0.4(2) ?
C2 P1 C3 C8 . . . . -34.24(12) ?
C2 P1 C3 C4 . . . . 148.99(11) ?
C1 P1 C3 C8 . . . . 77.98(12) ?
C1 P1 C3 C4 . . . . -98.79(12) ?
C4 C3 C8 C7 . . . . 0.1(2) ?
C7 C6 C5 C4 . . . . -0.8(2) ?