#------------------------------------------------------------------------------
#$Date: 2023-06-29 17:47:10 +0200 (Thu, 29 Jun 2023) $
#$Revision: 284693 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022789.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_2022789
loop_
_publ_author_name
'Zagidullin, Karim A.'
'Novikov, Anton P.'
'Zelenina, Daria A.'
'Grigoriev, Mikhail S.'
'German, Konstantin E.'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
bis(caffeinium) hexachloridoplatinum(IV) in comparison with some related
compounds
;
_journal_coeditor_code ZV2027
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023005157
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '(C8 H11 N4 O2)2 [Pt Cl6]'
_chemical_formula_moiety ' 2(C8 H11 N4 O2 +), Cl6 Pt 2-'
_chemical_formula_sum 'C16 H22 Cl6 N8 O4 Pt'
_chemical_formula_weight 798.20
_chemical_name_common
;
Bis(caffeinium) hexachloridoplatinum(IV)
;
_chemical_name_systematic
;
Bis(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium)
hexachloridoplatinum(IV)
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 95.784(2)
_cell_angle_beta 91.525(2)
_cell_angle_gamma 112.4720(10)
_cell_formula_units_Z 1
_cell_length_a 7.8800(2)
_cell_length_b 8.1542(2)
_cell_length_c 10.5374(3)
_cell_measurement_reflns_used 4212
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 29.804
_cell_measurement_theta_min 3.061
_cell_volume 620.92(3)
_computing_cell_refinement
;
SAINT v7.68A (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT v7.68A (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0346
_diffrn_reflns_av_unetI/netI 0.0384
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 9764
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.999
_diffrn_reflns_theta_min 3.527
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_exptl_absorpt_coefficient_mu 6.338
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.7341
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 2.135
_exptl_crystal_description plate
_exptl_crystal_F_000 386
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.449
_refine_diff_density_min -0.886
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.036
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 173
_refine_ls_number_reflns 3616
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.036
_refine_ls_R_factor_all 0.0229
_refine_ls_R_factor_gt 0.0220
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0412
_refine_ls_wR_factor_ref 0.0414
_reflns_number_gt 3573
_reflns_number_total 3616
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zv2027sup1.cif
_cod_data_source_block I
_cod_database_code 2022789
_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 0.395
_shelx_estimated_absorpt_t_max 0.884
_shelx_hkl_file
;
-1 0 0 -4.7121 1.2937 1
-1 0 0 -5.2096 1.0165 1
1 0 0 -2.4285 1.5374 3
1 0 0 -4.3503 1.1107 1
1 0 0 -6.0195 1.2892 1
1 0 0 0.95994 5.41744 6
1 0 0 -4.2862 4.5439 5
-2 0 0 3315.50 54.90 1
-2 0 0 3288.14 55.92 1
-2 0 0 3343.41 56.06 1
2 0 0 3311.73 92.24 5
2 0 0 3345.53 54.79 1
2 0 0 3234.84 56.34 3
2 0 0 3207.89 101.84 6
-3 0 0 2982.89 51.32 1
-3 0 0 2936.27 52.62 1
-3 0 0 2918.91 52.60 1
3 0 0 2918.63 50.26 1
3 0 0 2916.67 52.67 3
3 0 0 2758.86 107.00 6
3 0 0 2842.95 94.07 5
-4 0 0 1942.27 38.62 1
4 0 0 1945.33 39.74 3
4 0 0 1949.15 36.47 1
4 0 0 1864.45 96.92 6
-5 0 0 107.284 9.805 1
5 0 0 117.708 36.491 6
5 0 0 111.132 7.851 1
-6 0 0 759.468 24.604 1
6 0 0 808.150 93.481 6
-7 0 0 478.640 20.946 1
7 0 0 513.955 84.051 6
-8 0 0 112.924 14.262 1
8 0 0 150.369 57.197 6
-9 0 0 172.693 17.599 1
9 0 0 211.335 69.559 6
-10 0 0 208.952 20.615 1
10 0 0 185.197 76.223 6
10 -1 0 186.201 74.043 6
-10 1 0 180.666 18.283 1
9 -1 0 98.5650 53.9482 6
-9 1 0 117.072 14.307 1
8 -1 0 61.6522 47.2229 6
-8 1 0 119.704 13.425 1
7 -1 0 484.345 80.421 6
-7 1 0 538.496 20.852 1
6 -1 0 884.815 81.659 6
6 -1 0 843.486 69.845 5
-6 1 0 792.295 23.616 1
5 -1 0 534.131 61.484 5
5 -1 0 503.698 67.389 6
5 -1 0 521.335 12.838 1
-5 1 0 553.523 16.898 1
-5 1 0 563.649 18.194 1
4 -1 0 6031.39 102.97 3
4 -1 0 5701.62 189.81 6
4 -1 0 5967.44 181.63 5
-4 1 0 5899.84 98.99 1
-4 1 0 5976.14 98.11 1
3 -1 0 6080.20 103.85 3
3 -1 0 6146.47 179.83 6
3 -1 0 6121.47 174.44 5
3 -1 0 6034.07 97.36 1
-3 1 0 6364.82 99.48 1
-3 1 0 6221.81 100.07 1
2 -1 0 4767.70 73.56 1
2 -1 0 4657.16 73.55 1
2 -1 0 4597.10 78.40 3
2 -1 0 4741.90 133.35 5
2 -1 0 4583.19 131.45 6
-2 1 0 4749.49 74.34 1
-2 1 0 4630.06 75.52 2
-2 1 0 4670.17 74.60 1
0 -1 0 -5.9268 1.1138 1
0 -1 0 -6.3831 1.4549 1
0 1 0 -4.4541 0.5755 3
0 1 0 -3.6695 1.4172 1
0 1 0 -3.7275 1.1122 1
-1 -1 0 3628.02 60.12 1
1 1 0 3692.30 61.05 1
1 1 0 3527.84 58.30 3
1 1 0 3659.39 94.86 6
-2 -1 0 1012.94 21.46 1
2 1 0 1033.00 22.03 1
2 1 0 954.449 19.807 3
2 1 0 976.336 51.156 6
-3 -1 0 2990.17 53.76 1
3 1 0 2828.55 110.03 6
3 1 0 2871.26 51.95 3
3 1 0 2986.56 53.44 1
-4 -1 0 1134.79 27.78 1
4 1 0 1154.73 26.52 1
4 1 0 1160.25 76.87 6
-5 -1 0 764.531 23.629 1
5 1 0 672.474 78.924 6
5 1 0 747.062 21.024 1
-6 -1 0 971.703 30.079 1
6 1 0 1154.40 95.42 6
-7 -1 0 805.650 29.187 1
7 1 0 902.834 110.432 6
-8 -1 0 139.323 16.148 1
8 1 0 129.159 55.366 6
-9 -1 0 180.513 19.471 1
9 1 0 107.429 60.030 6
10 -2 0 206.466 74.735 6
-10 2 0 245.671 19.223 1
9 -2 0 133.512 57.819 6
-9 2 0 84.9662 12.1397 1
8 -2 0 397.856 76.095 6
-8 2 0 346.159 17.681 1
7 -2 0 1267.95 102.08 6
7 -2 0 1026.04 86.28 5
-7 2 0 1126.97 28.90 1
6 -2 0 1315.57 90.03 5
6 -2 0 1333.66 96.17 6
-6 2 0 1286.90 29.61 1
5 -2 0 914.789 70.757 5
5 -2 0 857.452 71.167 6
-5 2 0 832.906 19.998 1
-5 2 0 806.096 20.257 1
4 -2 0 3138.99 126.86 6
4 -2 0 3117.83 60.79 3
4 -2 0 3300.43 128.24 5
-4 2 0 3269.44 55.21 1
-4 2 0 3179.74 54.66 1
-4 2 0 3275.37 55.88 2
3 -2 0 1709.39 78.69 6
3 -2 0 1738.11 35.86 3
3 -2 0 1768.38 82.39 5
-3 2 0 1785.00 31.02 1
-3 2 0 1794.12 31.45 2
-3 2 0 1786.52 30.72 1
2 -2 0 496.643 39.977 5
2 -2 0 537.896 36.321 6
2 -2 0 483.020 14.407 3
-2 2 0 536.729 11.371 2
-2 2 0 537.015 11.120 1
-2 2 0 528.180 11.436 1
1 -2 0 4512.52 72.78 1
1 -2 0 4544.86 121.57 5
1 -2 0 4552.39 108.59 6
1 -2 0 4459.90 74.01 3
-1 2 0 4438.75 74.16 1
-1 2 0 4623.43 73.37 1
-1 2 0 4625.84 111.85 6
0 -2 0 2992.85 49.84 1
0 2 0 2879.87 51.31 1
-1 -2 0 1985.76 37.12 1
1 2 0 2036.93 64.01 6
-2 -2 0 3791.17 67.13 1
2 2 0 3821.16 68.31 1
2 2 0 3826.43 119.16 6
-3 -2 0 5116.79 89.82 1
3 2 0 5212.60 90.25 1
3 2 0 4981.15 162.65 6
-4 -2 0 1250.96 31.67 1
4 2 0 1371.20 85.54 6
4 2 0 1270.35 31.01 1
-5 -2 0 872.314 27.779 1
5 2 0 872.003 25.382 1
5 2 0 941.401 80.705 6
-6 -2 0 763.781 27.427 1
6 2 0 776.366 94.539 6
-7 -2 0 433.426 23.123 1
7 2 0 373.657 75.207 6
-8 -2 0 106.832 15.849 1
8 2 0 119.682 57.865 6
-9 -2 0 142.542 19.297 1
9 2 0 87.7445 58.7169 6
11 -3 0 216.931 84.521 6
-11 3 0 191.906 17.352 1
10 -3 0 354.402 89.274 6
-10 3 0 285.740 17.943 1
9 -3 0 167.448 55.793 5
9 -3 0 182.564 64.568 6
-9 3 0 194.849 14.553 1
8 -3 0 236.823 57.039 5
8 -3 0 204.802 59.712 6
-8 3 0 265.003 14.439 1
7 -3 0 970.952 85.939 5
7 -3 0 1195.99 99.79 6
-7 3 0 980.536 25.347 1
6 -3 0 184.919 45.189 5
6 -3 0 160.982 44.254 6
-6 3 0 152.476 9.948 1
-6 3 0 184.205 10.981 1
5 -3 0 384.939 55.430 6
5 -3 0 459.201 62.409 5
-5 3 0 428.127 13.164 2
-5 3 0 418.602 12.783 1
-5 3 0 426.442 13.144 1
4 -3 0 652.732 54.741 6
4 -3 0 758.982 62.026 5
-4 3 0 772.928 17.121 2
-4 3 0 735.046 16.904 1
-4 3 0 772.324 16.668 1
3 -3 0 1775.71 78.24 6
3 -3 0 1753.37 36.01 3
3 -3 0 1786.24 86.18 5
-3 3 0 1775.91 31.93 1
-3 3 0 1728.46 32.04 2
-3 3 0 1725.07 31.45 1
2 -3 0 2069.68 36.25 2
2 -3 0 2059.20 73.85 6
2 -3 0 2123.58 86.98 5
-2 3 0 2086.95 38.07 1
-2 3 0 2122.20 37.28 1
1 -3 0 7298.35 118.52 1
-1 3 0 7245.10 120.97 1
-1 3 0 7581.62 167.61 6
0 -3 0 9247.17 148.01 1
0 3 0 9066.07 150.49 1
-1 -3 0 2596.43 47.96 1
1 3 0 2526.84 49.98 1
1 3 0 2505.79 78.58 6
-2 -3 0 1552.07 34.25 1
2 3 0 1596.70 36.13 1
2 3 0 1572.26 71.19 6
-3 -3 0 3684.15 69.99 1
3 3 0 3705.93 70.82 1
3 3 0 3717.47 137.26 6
-4 -3 0 708.919 24.339 1
4 3 0 735.069 23.869 1
4 3 0 769.825 68.278 6
-5 -3 0 310.480 18.037 1
5 3 0 301.523 16.580 1
5 3 0 270.466 56.081 6
-6 -3 0 429.882 23.006 1
6 3 0 450.577 77.531 6
-7 -3 0 275.954 22.538 1
7 3 0 308.082 68.914 6
-8 -3 0 6.4600 11.8775 1
8 3 0 -5.2863 42.4588 6
11 -4 0 23.2826 54.1520 6
10 -4 0 222.444 62.389 5
10 -4 0 385.795 90.392 6
-10 4 0 294.937 16.932 1
9 -4 0 -20.784 33.550 6
9 -4 0 56.0450 41.7792 5
-9 4 0 34.2880 8.3548 1
8 -4 0 196.973 54.445 5
8 -4 0 267.822 66.054 6
-8 4 0 222.867 12.821 1
7 -4 0 79.2083 39.0694 5
7 -4 0 91.3297 43.2157 6
-7 4 0 94.4870 8.5112 1
6 -4 0 930.109 82.240 5
6 -4 0 1094.30 84.93 6
-6 4 0 1061.10 23.58 1
-6 4 0 1009.47 23.80 1
5 -4 0 551.128 65.964 6
5 -4 0 530.070 69.168 5
-5 4 0 579.072 15.388 1
-5 4 0 555.752 15.445 1
-5 4 0 568.962 15.369 2
4 -4 0 3569.21 133.52 6
4 -4 0 3561.57 147.90 5
-4 4 0 3579.03 61.95 1
-4 4 0 3627.43 61.82 1
3 -4 0 3145.21 110.16 6
3 -4 0 3211.06 51.87 1
3 -4 0 3112.50 127.11 5
-3 4 0 3168.90 55.47 1
-3 4 0 3147.98 56.24 1
2 -4 0 3059.55 53.67 1
2 -4 0 3171.54 119.76 5
2 -4 0 3203.82 93.19 6
-2 4 0 3153.89 57.29 1
1 -4 0 3106.06 55.88 1
-1 4 0 3198.33 59.73 1
-1 4 0 3234.50 81.67 6
0 -4 0 2048.46 39.58 1
0 4 0 1916.89 42.10 1
-1 -4 0 1576.86 34.73 1
1 4 0 1592.14 61.63 6
1 4 0 1625.84 38.05 1
-2 -4 0 1352.66 33.17 1
2 4 0 1407.32 35.69 1
2 4 0 1449.50 71.00 6
-3 -4 0 979.007 28.595 1
3 4 0 953.647 68.310 6
3 4 0 916.579 28.893 1
-4 -4 0 266.161 16.897 1
4 4 0 228.217 16.271 1
4 4 0 188.458 44.639 6
-5 -4 0 385.810 21.613 1
5 4 0 391.611 20.400 1
5 4 0 357.279 64.732 6
-6 -4 0 705.843 30.588 1
6 4 0 581.423 87.473 6
-7 -4 0 110.673 17.864 1
7 4 0 136.305 55.472 6
-8 -4 0 153.792 21.659 1
8 4 0 244.133 73.172 6
11 -5 0 63.1020 60.0414 6
11 -5 0 17.2939 43.7993 5
-11 5 0 88.6670 12.0975 1
10 -5 0 183.751 69.706 6
10 -5 0 98.0191 50.4067 5
-10 5 0 195.738 13.850 1
9 -5 0 112.298 49.312 5
9 -5 0 27.3981 44.4213 6
-9 5 0 94.7274 10.1014 1
8 -5 0 315.867 66.406 5
8 -5 0 295.789 68.075 6
-8 5 0 286.677 13.391 1
7 -5 0 1421.64 105.00 6
7 -5 0 1448.30 109.31 5
-7 5 0 1551.05 32.60 1
6 -5 0 404.713 69.688 5
6 -5 0 384.977 61.527 6
-6 5 0 427.524 14.561 1
5 -5 0 912.793 82.218 5
5 -5 0 913.113 70.286 6
-5 5 0 866.131 21.505 1
-5 5 0 888.891 21.999 1
4 -5 0 2161.32 118.30 5
4 -5 0 2141.09 96.97 6
-4 5 0 2156.48 41.73 1
-4 5 0 2117.17 42.28 1
3 -5 0 1456.42 90.20 5
3 -5 0 1559.06 29.94 2
3 -5 0 1568.54 69.85 6
-3 5 0 1512.02 33.69 1
2 -5 0 188.918 38.843 5
2 -5 0 162.681 9.062 1
-2 5 0 164.664 11.576 1
1 -5 0 2742.21 50.91 1
-1 5 0 2653.14 55.38 1
0 -5 0 908.563 24.153 1
0 5 0 900.006 27.457 1
-1 -5 0 686.925 21.620 1
1 5 0 657.155 41.758 6
1 5 0 707.876 25.611 1
-2 -5 0 1418.56 36.03 1
2 5 0 1377.63 38.52 1
2 5 0 1415.58 73.85 6
-3 -5 0 1128.39 33.57 1
3 5 0 1180.01 78.42 6
3 5 0 1228.40 36.51 1
-4 -5 0 489.270 23.001 1
4 5 0 465.533 67.589 6
4 5 0 492.957 24.085 1
-5 -5 0 652.936 28.576 1
5 5 0 667.575 86.558 6
5 5 0 652.390 27.986 1
-6 -5 0 371.375 25.340 1
-7 -5 0 227.039 23.988 1
10 -6 0 168.836 65.631 6
10 -6 0 148.165 57.189 5
-10 6 0 180.901 12.869 1
9 -6 0 162.001 58.323 6
9 -6 0 160.182 58.366 5
-9 6 0 182.970 12.145 1
8 -6 0 466.064 83.668 5
8 -6 0 422.662 75.899 6
-8 6 0 416.992 16.016 1
7 -6 0 699.803 95.378 5
7 -6 0 699.828 84.997 6
-7 6 0 798.279 21.811 1
6 -6 0 44.7493 28.3304 6
6 -6 0 20.3243 34.2867 5
-6 6 0 70.7565 8.5782 1
5 -6 0 422.443 72.512 5
5 -6 0 623.800 65.750 6
-5 6 0 498.189 17.608 1
4 -6 0 366.657 46.784 6
4 -6 0 371.481 66.478 5
-4 6 0 360.901 15.777 1
3 -6 0 884.953 20.559 1
3 -6 0 865.300 76.224 5
3 -6 0 852.574 21.339 2
-3 6 0 855.132 25.600 1
2 -6 0 675.197 19.332 1
2 -6 0 578.414 70.598 5
-2 6 0 698.475 23.908 1
1 -6 0 1620.82 91.65 5
1 -6 0 1754.06 37.80 1
-1 6 0 1730.67 42.64 1
0 -6 0 1623.24 37.97 1
0 6 0 1619.44 42.59 1
-1 -6 0 925.337 28.005 1
1 6 0 874.821 31.429 1
-2 -6 0 1340.36 36.78 1
2 6 0 1296.77 39.83 1
-3 -6 0 1018.95 33.77 1
3 6 0 1093.29 37.25 1
-4 -6 0 470.845 24.630 1
4 6 0 445.570 25.575 1
-5 -6 0 154.309 19.229 1
5 6 0 176.771 18.924 1
-6 -6 0 223.826 23.200 1
10 -7 0 152.759 62.133 6
10 -7 0 98.2579 55.4614 5
9 -7 0 -8.7326 34.1462 6
9 -7 0 -9.9173 39.6996 5
-9 7 0 35.4090 8.0723 1
8 -7 0 6.7057 41.9576 5
8 -7 0 72.2930 41.0892 6
-8 7 0 125.011 10.863 1
7 -7 0 266.202 70.709 5
7 -7 0 278.710 55.809 6
-7 7 0 229.236 13.719 1
6 -7 0 113.153 38.715 6
6 -7 0 122.666 52.821 5
-6 7 0 131.596 11.406 1
5 -7 0 620.286 56.494 6
5 -7 0 531.939 86.828 5
-5 7 0 608.833 21.426 1
4 -7 0 1254.54 102.75 5
-4 7 0 1100.95 30.98 1
3 -7 0 694.646 20.056 2
3 -7 0 735.666 88.310 5
-3 7 0 621.247 24.249 1
2 -7 0 1146.30 89.42 5
2 -7 0 1162.95 29.05 1
-2 7 0 1146.12 34.65 1
1 -7 0 1670.16 38.75 1
1 -7 0 1610.02 98.91 5
-1 7 0 1606.34 44.50 1
0 -7 0 794.229 25.601 1
0 7 0 794.440 31.099 1
-1 -7 0 1016.69 31.22 1
1 7 0 921.665 34.494 1
-2 -7 0 370.717 20.811 1
2 7 0 323.158 22.423 1
-3 -7 0 232.968 19.893 1
3 7 0 216.770 21.790 1
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1 2 13 285.221 28.290 2
1 2 13 267.351 27.460 1
2 2 13 99.1183 21.2746 1
2 2 13 108.684 21.952 2
5 -3 -13 208.616 78.105 4
-5 3 13 218.487 22.109 1
-5 3 13 215.889 20.798 2
4 -3 -13 154.926 68.804 4
-4 3 13 236.466 23.166 1
-4 3 13 195.216 20.941 2
3 -3 -13 301.980 78.335 4
-3 3 13 375.047 27.112 1
-3 3 13 340.855 24.459 2
2 -3 -13 397.952 81.925 4
-2 3 13 388.981 27.265 2
-2 3 13 439.273 29.725 1
1 -3 -13 285.656 68.889 4
-1 3 13 369.065 30.026 1
-1 3 13 383.371 28.097 2
0 -3 -13 50.0297 45.4128 4
0 3 13 202.496 24.152 2
0 3 13 183.539 23.752 1
1 3 13 249.349 27.908 2
1 3 13 176.440 24.762 1
4 -4 -13 352.653 87.051 4
-4 4 13 199.740 20.401 2
-4 4 13 234.920 23.295 1
3 -4 -13 422.761 86.425 4
-3 4 13 416.970 27.732 1
-3 4 13 369.172 25.052 2
2 -4 -13 165.298 60.996 4
-2 4 13 168.886 22.655 1
-2 4 13 221.312 23.629 2
1 -4 -13 82.9243 50.0238 4
-1 4 13 137.557 20.853 2
-1 4 13 154.780 22.429 1
0 -4 -13 121.260 55.415 4
0 4 13 141.312 23.313 1
0 4 13 130.757 21.866 2
1 -5 14 407.681 33.176 1
-1 -4 14 405.811 29.273 1
-1 -4 14 366.591 32.267 2
0 -4 14 352.931 30.953 1
0 -4 14 301.342 29.071 2
1 -4 14 450.623 34.565 1
1 -4 14 457.560 32.825 2
2 -4 14 419.068 30.219 2
2 -4 14 487.817 33.244 1
-3 4 -14 209.168 23.049 1
3 -4 14 202.281 23.807 2
3 -4 14 190.357 23.127 1
2 3 -14 536.032 101.048 4
-2 -3 14 487.386 32.597 1
-2 -3 14 493.817 33.339 2
-1 -3 14 448.375 34.420 1
-1 -3 14 341.411 30.860 2
0 -3 14 322.650 29.752 1
0 -3 14 298.015 29.989 2
1 -3 14 308.135 30.212 2
1 -3 14 423.297 33.468 1
2 -3 14 304.481 28.144 1
2 -3 14 362.084 30.757 2
-3 3 -14 143.819 19.224 1
3 -3 14 149.182 22.555 2
3 -3 14 142.183 22.275 1
3 2 -14 252.702 79.790 4
-3 -2 14 203.387 25.355 2
-3 -2 14 244.300 26.790 1
2 2 -14 308.579 82.993 4
-2 -2 14 302.447 28.917 1
-1 -2 14 273.062 27.773 1
-1 -2 14 261.134 27.713 2
0 -2 14 239.487 26.852 1
0 -2 14 255.288 27.433 2
1 -2 14 446.382 30.286 2
1 -2 14 404.782 32.087 1
2 -2 14 327.293 30.668 2
3 -2 14 136.825 21.900 2
3 -2 14 202.569 24.894 1
3 1 -14 81.2261 61.4640 4
-3 -1 14 154.932 23.386 2
-3 -1 14 150.521 22.486 1
2 1 -14 620.592 105.675 4
-2 -1 14 420.771 30.631 1
-2 -1 14 472.508 31.908 2
-1 -1 14 309.399 29.440 1
-1 -1 14 309.482 30.090 2
0 -1 14 431.967 30.184 2
0 -1 14 384.270 31.430 1
1 -1 14 501.831 33.054 1
1 -1 14 412.250 34.491 2
2 -1 14 347.235 30.802 2
2 -1 14 341.072 30.724 1
3 -1 14 189.562 24.391 1
3 -1 14 205.618 25.488 2
4 0 -14 222.202 78.208 4
-4 0 14 146.052 21.841 1
-4 0 14 189.052 23.905 2
3 0 -14 511.277 104.038 4
-3 0 14 341.056 29.309 2
-3 0 14 355.350 30.363 1
2 0 -14 471.797 98.049 4
-2 0 14 503.418 32.288 2
-2 0 14 455.286 31.074 1
-1 0 14 313.971 28.510 1
-1 0 14 356.694 30.908 2
0 0 14 303.208 29.474 2
0 0 14 263.446 27.651 1
1 0 14 338.634 31.294 2
1 0 14 430.345 30.505 1
2 0 14 244.425 26.847 1
2 0 14 148.632 23.167 2
-4 1 14 231.482 24.386 1
3 -1 -14 145.383 67.544 4
-3 1 14 202.628 23.605 2
-3 1 14 193.027 23.713 1
2 -1 -14 215.686 74.298 4
-2 1 14 272.868 27.203 2
-2 1 14 280.828 28.043 1
1 -1 -14 253.152 72.219 4
-1 1 14 158.153 23.632 2
-1 1 14 187.960 24.485 1
0 1 14 321.199 30.116 1
0 1 14 285.924 29.213 2
1 1 14 189.534 24.861 1
1 1 14 190.537 25.550 2
3 -2 -14 194.947 74.095 4
-3 2 14 200.383 23.158 2
-3 2 14 220.037 25.422 1
2 -2 -14 293.434 77.950 4
-2 2 14 215.800 26.144 1
-2 2 14 227.873 25.197 2
1 -2 -14 160.614 62.965 4
-1 2 14 278.710 28.504 1
-1 2 14 256.026 27.546 2
0 2 14 146.297 22.819 2
0 2 14 171.194 23.715 1
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 51786
_shelx_res_file
;
TITL CafPt in P-1
zv2027.res
created by SHELXL-2018/3 at 14:58:35 on 24-May-2023
REM OMIT 1 0 3
CELL 0.71073 7.88 8.1542 10.5374 95.784 91.525 112.472
ZERR 1 0.0002 0.0002 0.0003 0.002 0.002 0.001
LATT 1
SFAC C H Cl N O Pt
UNIT 16 22 6 8 4 1
EQIV $1 1-X,1-Y,-Z
EQIV $2 1-X,-Y,1-Z
DFIX 0.87 N1 H1
L.S. 10
PLAN 1
SIZE 0.18 0.08 0.02
TEMP 23(2)
HTAB N1 Cl3_$1
CONF
HTAB C3 Cl2_$1
HTAB C5 Cl2
HTAB C7 O1_$2
BOND $H
HTAB
MORE -1
fmap 2
acta
SHEL 6 0.5
OMIT -2 60
OMIT 1 0 3
REM
REM
REM
WGHT 0.017100
FVAR 0.73740 0.38104 0.05068 0.09652
PT1 6 0.000000 0.000000 0.000000 10.50000 0.02068 0.02260 =
0.01919 0.00678 0.00384 0.00823
CL1 3 -0.047843 0.010256 0.215990 11.00000 0.04153 0.04483 =
0.02143 0.00811 0.00780 0.01643
CL2 3 0.303043 0.039780 0.046846 11.00000 0.02315 0.04577 =
0.03956 0.01248 0.00153 0.01356
CL3 3 0.089893 0.308033 0.013763 11.00000 0.04195 0.02355 =
0.04098 0.00881 0.01226 0.01143
O1 5 0.539396 0.118698 0.368332 11.00000 0.04881 0.04189 =
0.06222 0.02579 0.01215 0.02424
O2 5 0.151013 0.401012 0.468469 11.00000 0.05839 0.05187 =
0.05692 0.02009 0.03444 0.02943
N1 4 0.564215 0.618687 0.171296 11.00000 0.03417 0.03172 =
0.03514 0.01313 0.01087 0.00880
H1 2 0.656324 0.646372 0.126453 11.00000 0.05287
N2 4 0.337784 0.648663 0.269600 11.00000 0.03369 0.02533 =
0.03567 0.00538 0.00188 0.01058
N3 4 0.575814 0.362752 0.269997 11.00000 0.02847 0.02887 =
0.03267 0.00850 0.00655 0.01096
N4 4 0.350246 0.264141 0.420366 11.00000 0.03313 0.02783 =
0.02585 0.00898 0.00522 0.01026
C1 1 0.364788 0.505544 0.312612 11.00000 0.02795 0.02176 =
0.03028 0.00397 0.00152 0.00792
C2 1 0.507274 0.488009 0.251021 11.00000 0.02876 0.02363 =
0.02510 0.00491 0.00090 0.00623
C3 1 0.458925 0.713488 0.185949 11.00000 0.04530 0.02805 =
0.03928 0.01289 0.00478 0.01104
H3 2 0.475294 0.811669 0.150080 11.00000 0.04617
C4 1 0.198431 0.717124 0.311519 11.00000 0.04297 0.03958 =
0.07117 0.00917 0.00776 0.02426
AFIX 123
H4A 2 0.127241 0.645910 0.373253 21.00000 -1.20000
H4B 2 0.258237 0.838989 0.349513 21.00000 -1.20000
H4C 2 0.118735 0.711220 0.239191 21.00000 -1.20000
H4D 2 0.208901 0.818169 0.268052 -21.00000 -1.20000
H4E 2 0.077905 0.625090 0.291792 -21.00000 -1.20000
H4F 2 0.217407 0.752859 0.402113 -21.00000 -1.20000
AFIX 0
C5 1 0.729855 0.345970 0.202319 11.00000 0.03684 0.04569 =
0.06194 0.01341 0.02063 0.02008
AFIX 137
H5A 2 0.817041 0.334293 0.262454 11.00000 41.00000
H5B 2 0.788825 0.450488 0.160388 11.00000 41.00000
H5C 2 0.684455 0.242150 0.139850 11.00000 41.00000
AFIX 0
C6 1 0.274591 0.391466 0.405923 11.00000 0.03284 0.02877 =
0.02833 0.00328 0.00428 0.00965
C7 1 0.264987 0.136017 0.510508 11.00000 0.04330 0.03776 =
0.03204 0.01715 0.00983 0.00874
AFIX 137
H7A 2 0.226895 0.194389 0.581227 11.00000 31.00000
H7B 2 0.352395 0.090814 0.541266 11.00000 31.00000
H7C 2 0.159753 0.038818 0.468151 11.00000 31.00000
AFIX 0
C8 1 0.490129 0.239827 0.353615 11.00000 0.02903 0.02955 =
0.03294 0.00819 0.00014 0.00813
HKLF 4
REM CafPt in P-1
REM wR2 = 0.0414, GooF = S = 1.036, Restrained GooF = 1.036 for all data
REM R1 = 0.0220 for 3573 Fo > 4sig(Fo) and 0.0229 for all 3616 data
REM 173 parameters refined using 1 restraints
END
WGHT 0.0171 0.0000
REM Instructions for potential hydrogen bonds
HTAB N1 Cl3_$1
EQIV $4 x, y+1, z
HTAB C3 Cl2_$4
HTAB C3 Cl2_$1
HTAB C4 O2
HTAB C4 O1_$4
HTAB C5 Cl3_$1
HTAB C5 Cl2
EQIV $5 -x+1, -y, -z
HTAB C5 Cl2_$5
EQIV $6 -x, -y, -z+1
HTAB C7 Cl1_$6
HTAB C7 O1_$2
REM Highest difference peak 0.449, deepest hole -0.886, 1-sigma level 0.108
Q1 1 0.0554 -0.0574 -0.0313 11.00000 0.05 0.45
;
_shelx_res_checksum 23147
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Pt Pt1 0.000000 0.000000 0.000000 0.02050(4) Uani d 1 . .
Cl Cl1 -0.04784(10) 0.01026(9) 0.21599(5) 0.03560(15) Uani d 1 . .
Cl Cl2 0.30304(9) 0.03978(10) 0.04685(6) 0.03557(14) Uani d 1 . .
Cl Cl3 0.08989(10) 0.30803(8) 0.01376(6) 0.03532(14) Uani d 1 . .
O O1 0.5394(3) 0.1187(3) 0.3683(2) 0.0474(5) Uani d 1 . .
O O2 0.1510(3) 0.4010(3) 0.4685(2) 0.0517(6) Uani d 1 . .
N N1 0.5642(3) 0.6187(3) 0.1713(2) 0.0340(5) Uani d 1 . .
H H1 0.656(3) 0.646(4) 0.126(3) 0.053(10) Uiso d 1 . .
N N2 0.3378(3) 0.6487(3) 0.2696(2) 0.0317(5) Uani d 1 . .
N N3 0.5758(3) 0.3628(3) 0.2700(2) 0.0296(5) Uani d 1 . .
N N4 0.3502(3) 0.2641(3) 0.42037(19) 0.0289(5) Uani d 1 . .
C C1 0.3648(4) 0.5055(3) 0.3126(2) 0.0271(5) Uani d 1 . .
C C2 0.5073(4) 0.4880(3) 0.2510(2) 0.0269(5) Uani d 1 . .
C C3 0.4589(4) 0.7135(4) 0.1859(3) 0.0378(7) Uani d 1 . .
H H3 0.475(4) 0.812(4) 0.150(3) 0.046(9) Uiso d 1 . .
C C4 0.1984(5) 0.7171(4) 0.3115(3) 0.0485(8) Uani d 1 . .
H H4A 0.127241 0.645910 0.373253 0.058 Uiso calc 0.38(4) . .
H H4B 0.258237 0.838989 0.349513 0.058 Uiso calc 0.38(4) . .
H H4C 0.118735 0.711220 0.239191 0.058 Uiso calc 0.38(4) . .
H H4D 0.208901 0.818169 0.268052 0.058 Uiso calc 0.62(4) . .
H H4E 0.077905 0.625090 0.291792 0.058 Uiso calc 0.62(4) . .
H H4F 0.217407 0.752859 0.402113 0.058 Uiso calc 0.62(4) . .
C C5 0.7299(4) 0.3460(4) 0.2023(3) 0.0461(8) Uani d 1 . .
H H5A 0.817041 0.334293 0.262454 0.097(9) Uiso calc 1 . .
H H5B 0.788825 0.450488 0.160388 0.097(9) Uiso calc 1 . .
H H5C 0.684455 0.242150 0.139850 0.097(9) Uiso calc 1 . .
C C6 0.2746(4) 0.3915(3) 0.4059(2) 0.0306(5) Uani d 1 . .
C C7 0.2650(4) 0.1360(4) 0.5105(3) 0.0387(7) Uani d 1 . .
H H7A 0.226895 0.194389 0.581227 0.051(5) Uiso calc 1 . .
H H7B 0.352395 0.090814 0.541266 0.051(5) Uiso calc 1 . .
H H7C 0.159753 0.038818 0.468151 0.051(5) Uiso calc 1 . .
C C8 0.4901(4) 0.2398(4) 0.3536(2) 0.0312(6) 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
Pt1 0.02068(7) 0.02260(7) 0.01919(6) 0.00823(5) 0.00384(4) 0.00678(4)
Cl1 0.0415(4) 0.0448(4) 0.0214(3) 0.0164(3) 0.0078(2) 0.0081(2)
Cl2 0.0232(3) 0.0458(4) 0.0396(3) 0.0136(3) 0.0015(2) 0.0125(3)
Cl3 0.0420(4) 0.0236(3) 0.0410(3) 0.0114(3) 0.0123(3) 0.0088(2)
O1 0.0488(13) 0.0419(12) 0.0622(14) 0.0242(11) 0.0122(10) 0.0258(10)
O2 0.0584(15) 0.0519(14) 0.0569(13) 0.0294(12) 0.0344(11) 0.0201(11)
N1 0.0342(13) 0.0317(12) 0.0351(12) 0.0088(10) 0.0109(10) 0.0131(9)
N2 0.0337(12) 0.0253(11) 0.0357(11) 0.0106(10) 0.0019(9) 0.0054(9)
N3 0.0285(12) 0.0289(11) 0.0327(11) 0.0110(9) 0.0066(9) 0.0085(8)
N4 0.0331(12) 0.0278(11) 0.0258(10) 0.0103(9) 0.0052(8) 0.0090(8)
C1 0.0280(13) 0.0218(12) 0.0303(12) 0.0079(10) 0.0015(10) 0.0040(9)
C2 0.0288(13) 0.0236(12) 0.0251(11) 0.0062(10) 0.0009(9) 0.0049(9)
C3 0.0453(18) 0.0281(14) 0.0393(15) 0.0110(13) 0.0048(12) 0.0129(11)
C4 0.0430(18) 0.0396(18) 0.071(2) 0.0243(15) 0.0078(16) 0.0092(15)
C5 0.0368(17) 0.0457(18) 0.062(2) 0.0201(14) 0.0206(14) 0.0134(15)
C6 0.0328(14) 0.0288(13) 0.0283(12) 0.0097(11) 0.0043(10) 0.0033(10)
C7 0.0433(17) 0.0378(16) 0.0320(13) 0.0087(13) 0.0098(12) 0.0172(11)
C8 0.0290(14) 0.0296(14) 0.0329(13) 0.0081(11) 0.0001(10) 0.0082(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
Cl1 Pt1 Cl1 2 . 180.0 ?
Cl1 Pt1 Cl2 . . 89.97(2) y
Cl1 Pt1 Cl2 . 2 90.03(2) ?
Cl1 Pt1 Cl2 2 . 90.03(2) y
Cl1 Pt1 Cl2 2 2 89.97(2) ?
Cl1 Pt1 Cl3 . 2 89.93(2) ?
Cl1 Pt1 Cl3 . . 90.07(2) y
Cl1 Pt1 Cl3 2 . 89.93(2) y
Cl1 Pt1 Cl3 2 2 90.07(2) ?
Cl2 Pt1 Cl2 . 2 180.0 ?
Cl2 Pt1 Cl3 2 . 90.52(3) ?
Cl2 Pt1 Cl3 . . 89.48(3) ?
Cl2 Pt1 Cl3 2 2 89.48(3) y
Cl2 Pt1 Cl3 . 2 90.52(3) y
Cl3 Pt1 Cl3 2 . 180.0 ?
C2 N1 H1 . . 128(2) ?
C3 N1 H1 . . 124(2) ?
C3 N1 C2 . . 107.7(2) ?
C1 N2 C4 . . 125.7(2) ?
C3 N2 C1 . . 108.2(2) ?
C3 N2 C4 . . 126.1(2) ?
C2 N3 C5 . . 123.2(2) ?
C2 N3 C8 . . 117.9(2) ?
C8 N3 C5 . . 118.8(2) ?
C6 N4 C7 . . 116.2(2) ?
C8 N4 C6 . . 127.2(2) ?
C8 N4 C7 . . 116.5(2) ?
N2 C1 C6 . . 131.1(2) ?
C2 C1 N2 . . 106.9(2) ?
C2 C1 C6 . . 122.0(2) ?
N3 C2 N1 . . 128.6(2) ?
N3 C2 C1 . . 124.1(2) ?
C1 C2 N1 . . 107.3(2) ?
N1 C3 H3 . . 125(2) ?
N2 C3 N1 . . 109.9(2) ?
N2 C3 H3 . . 125(2) ?
N2 C4 H4A . . 109.5 ?
N2 C4 H4B . . 109.5 ?
N2 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
H4D C4 H4E . . 109.5 ?
H4D C4 H4F . . 109.5 ?
H4E C4 H4F . . 109.5 ?
N3 C5 H5A . . 109.5 ?
N3 C5 H5B . . 109.5 ?
N3 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O2 C6 N4 . . 122.2(2) ?
O2 C6 C1 . . 126.5(3) ?
N4 C6 C1 . . 111.2(2) ?
N4 C7 H7A . . 109.5 ?
N4 C7 H7B . . 109.5 ?
N4 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O1 C8 N3 . . 120.5(3) ?
O1 C8 N4 . . 122.1(2) ?
N4 C8 N3 . . 117.3(2) ?
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
Pt1 Cl1 2 2.3153(6) ?
Pt1 Cl1 . 2.3153(6) y
Pt1 Cl2 2 2.3161(6) ?
Pt1 Cl2 . 2.3161(6) y
Pt1 Cl3 . 2.3222(6) y
Pt1 Cl3 2 2.3222(6) ?
O1 C8 . 1.213(3) ?
O2 C6 . 1.213(3) ?
N1 H1 . 0.846(18) ?
N1 C2 . 1.370(3) ?
N1 C3 . 1.335(4) ?
N2 C1 . 1.380(3) ?
N2 C3 . 1.312(4) ?
N2 C4 . 1.469(4) ?
N3 C2 . 1.354(3) ?
N3 C5 . 1.468(3) ?
N3 C8 . 1.389(3) ?
N4 C6 . 1.399(3) ?
N4 C7 . 1.464(3) ?
N4 C8 . 1.389(3) ?
C1 C2 . 1.358(4) ?
C1 C6 . 1.433(3) ?
C3 H3 . 0.89(3) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C4 H4D . 0.9600 ?
C4 H4E . 0.9600 ?
C4 H4F . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
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 Cl3 2_665 0.846(18) 2.454(19) 3.296(2) 174(3) yes
C3 H3 Cl2 2_665 0.89(3) 2.81(3) 3.455(3) 131(3) yes
C5 H5C Cl2 . 0.96 2.91 3.563(3) 126.6 yes
C7 H7B O1 2_656 0.96 2.44 3.346(4) 157.4 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
N2 C1 C2 N1 . . . . -0.4(3) ?
N2 C1 C2 N3 . . . . 179.0(2) ?
N2 C1 C6 O2 . . . . -0.4(5) ?
N2 C1 C6 N4 . . . . -179.0(2) ?
C1 N2 C3 N1 . . . . 0.3(3) ?
C2 N1 C3 N2 . . . . -0.6(3) ?
C2 N3 C8 O1 . . . . 175.7(2) ?
C2 N3 C8 N4 . . . . -5.5(3) ?
C2 C1 C6 O2 . . . . 177.4(3) ?
C2 C1 C6 N4 . . . . -1.2(3) ?
C3 N1 C2 N3 . . . . -178.7(3) ?
C3 N1 C2 C1 . . . . 0.6(3) ?
C3 N2 C1 C2 . . . . 0.0(3) ?
C3 N2 C1 C6 . . . . 178.1(3) ?
C4 N2 C1 C2 . . . . -179.4(3) ?
C4 N2 C1 C6 . . . . -1.4(4) ?
C4 N2 C3 N1 . . . . 179.8(3) ?
C5 N3 C2 N1 . . . . -0.8(4) ?
C5 N3 C2 C1 . . . . 179.9(3) ?
C5 N3 C8 O1 . . . . -1.5(4) ?
C5 N3 C8 N4 . . . . 177.2(2) ?
C6 N4 C8 O1 . . . . -175.8(3) ?
C6 N4 C8 N3 . . . . 5.4(4) ?
C6 C1 C2 N1 . . . . -178.6(2) ?
C6 C1 C2 N3 . . . . 0.7(4) ?
C7 N4 C6 O2 . . . . 3.3(4) ?
C7 N4 C6 C1 . . . . -178.1(2) ?
C7 N4 C8 O1 . . . . 0.3(4) ?
C7 N4 C8 N3 . . . . -178.4(2) ?
C8 N3 C2 N1 . . . . -178.0(3) ?
C8 N3 C2 C1 . . . . 2.8(4) ?
C8 N4 C6 O2 . . . . 179.4(3) ?
C8 N4 C6 C1 . . . . -2.0(4) ?
_cod_database_fobs_code 2022789