#------------------------------------------------------------------------------
#$Date: 2022-11-05 02:51:52 +0000 (Sat, 05 Nov 2022) $
#$Revision: 278948 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/42/2244203.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_2244203
loop_
_publ_author_name
'Znovjyak, Kateryna'
'Seredyuk, Maksym'
'Fritsky, Igor O.'
'Sliva, Tatiana Y.'
'Amirkhanov, Vladimir M.'
'Malinkin, Sergey O.'
'Shova, Sergiu'
_publ_section_title
;
Crystal structure of
bis{3-(3,5-dichlorophenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II)
methanol disolvate
;
_journal_coeditor_code EX2061
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022010507
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Fe (C16 H9 Cl2 N6)2], 2C H4 O'
_chemical_formula_moiety 'C32 H18 Cl4 Fe N12, 2(C H4 O)'
_chemical_formula_sum 'C34 H26 Cl4 Fe N12 O2'
_chemical_formula_weight 832.32
_chemical_name_systematic
'Bis{3-(3,5-dichlorophenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate'
_space_group_crystal_system orthorhombic
_space_group_IT_number 52
_space_group_name_Hall '-P 2a 2bc'
_space_group_name_H-M_alt 'P n n a'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.4669(6)
_cell_length_b 26.5890(16)
_cell_length_c 12.8313(7)
_cell_measurement_reflns_used 3167
_cell_measurement_temperature 180.00(14)
_cell_measurement_theta_max 25.7430
_cell_measurement_theta_min 2.1820
_cell_volume 3571.0(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_diffrn_ambient_temperature 180.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1003
_diffrn_reflns_av_unetI/netI 0.1250
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_k_min -33
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 13877
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.373
_diffrn_reflns_theta_min 1.762
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time 75
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.774
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.77238
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.548
_exptl_crystal_description plate
_exptl_crystal_F_000 1696
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.441
_refine_diff_density_min -0.499
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.023
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 244
_refine_ls_number_reflns 3650
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.023
_refine_ls_R_factor_all 0.1395
_refine_ls_R_factor_gt 0.0679
_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^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1097
_refine_ls_wR_factor_ref 0.1334
_reflns_number_gt 2093
_reflns_number_total 3650
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ex2061sup1.cif
_cod_data_source_block I
_cod_database_code 2244203
_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 0.913
_shelx_estimated_absorpt_t_max 0.977
_shelx_hkl_file
;
0 0 1 14.8108 10.1872 2
0 0 -1 1.03616 8.58953 2
0 0 -2 6888.35 199.298 2
0 0 2 6689.89 194.929 2
0 0 -3 32.6686 33.1689 2
0 0 3 31.1026 25.2892 2
0 0 -3 3.20469 11.8159 5
0 0 -4 535.234 82.3814 2
0 0 4 469.851 79.4640 2
0 0 -4 465.481 43.7165 5
0 0 -5 63.3087 44.5007 2
0 0 5-5.35590 35.7366 2
0 0 -5-7.21806 16.7332 5
0 0 6 25230.5 667.873 2
0 0 -6 26389.0 676.015 2
0 0 -6 25939.0 382.097 5
0 0 7 72.1858 51.8526 2
0 0 -7 7.00676 12.6054 5
0 0 8 2009.23 223.403 2
0 0 9-18.4594 48.9471 2
0 0 10 1735.38 237.310 2
0 0 11 88.3095 66.8305 2
0 0 12 1853.32 272.824 2
0 0 13-34.2963 104.366 2
0 0 14 692.870 204.460 2
0 0 15 201.391 101.953 2
0 -1 -1-5.37908 8.57307 2
0 1 -1 412.448 34.7477 2
0 1 2-35.0992 19.0913 2
0 -1 -2-19.9676 17.3352 2
0 -1 2 45.9911 28.2675 2
0 1 -2 9.53381 16.3029 2
0 1 -3 202.001 50.3065 2
0 1 3 165.169 48.7123 2
0 -1 3 166.051 42.3884 2
0 -1 -3 248.591 53.6349 2
0 1 3 208.626 28.3688 5
0 1 4 38.4180 35.7894 2
0 1 -4-16.2998 35.9839 2
0 -1 4-26.2233 36.9931 2
0 -1 -4-12.9662 24.8380 2
0 1 4 4.01305 14.5604 5
0 1 -4 16.9116 17.3070 5
0 1 5 4468.26 252.984 2
0 1 -5 4562.50 258.850 2
0 -1 5 4380.91 254.717 2
0 -1 -5 5002.44 269.431 2
0 1 -5 4811.87 156.535 5
0 1 5 4670.16 150.904 5
0 -1 -6 130.002 66.9095 2
0 -1 6 7.51387 46.2773 2
0 1 -6 6.59684 42.6761 2
0 1 6 69.9935 51.3523 2
0 1 -6 48.3123 24.8167 5
0 1 7 1516.12 178.466 2
0 -1 7 1771.85 193.932 2
0 1 -7 1648.85 107.464 5
0 -1 8 31.1246 39.3549 2
0 1 8 60.8393 55.2858 2
0 1 -8 21.5974 16.4858 5
0 1 9 479.925 124.869 2
0 -1 9 388.595 113.268 2
0 -1 10 202.934 89.7071 2
0 1 10 82.7283 82.3083 2
0 -1 11 3.54032 41.5949 2
0 1 11 215.550 103.258 2
0 1 12 25.1346 62.7251 2
0 -1 12 79.7742 105.980 2
0 -1 13 358.426 136.458 2
0 1 13 467.115 150.759 2
0 -1 14 68.4181 115.370 2
0 1 14 49.2587 95.1408 2
0 1 15-8.24132 79.0062 2
0 -1 15 213.032 83.5871 2
0 2 0 6.35113 6.79888 1
0 -2 0 372.671 34.2647 1
0 2 -1 1.99174 8.29525 2
0 2 1 0.58278 8.84608 2
0 -2 1 0.30732 10.5104 2
0 -2 -1 0.23784 7.84859 2
0 2 -2 178.501 33.6786 2
0 -2 2 187.093 37.1425 2
0 -2 -2 204.661 37.9746 2
0 2 2 174.992 35.9790 2
0 -2 3 0.28306 30.4767 2
0 2 3 27.7827 30.5744 2
0 -2 -3 44.0576 36.2739 2
0 2 -3 44.7154 40.0353 2
0 2 3-9.07888 14.0615 5
0 2 -4 1512.70 133.181 2
0 -2 4 1186.38 120.578 2
0 2 4 1328.15 129.720 2
0 -2 -4 1280.77 122.247 2
0 2 4 1305.28 78.5726 5
0 2 5 19.2837 34.5084 2
0 -2 -5 85.4863 50.1025 2
0 2 -5 13.7237 26.5543 2
0 -2 5 79.3043 45.6759 2
0 2 5 22.5476 17.9874 5
0 2 -5 18.8096 18.6683 5
0 -2 6 3823.28 263.549 2
0 2 6 3909.15 268.248 2
0 2 -6 4151.85 270.463 2
0 -2 -6 4365.26 276.624 2
0 2 -6 3897.97 163.402 5
0 2 6 4091.61 155.943 5
0 2 7 38.6459 46.0564 2
0 -2 7 83.3254 69.8710 2
0 2 -7-2.83706 16.6114 5
0 2 8 3888.27 307.154 2
0 -2 8 4022.11 314.545 2
0 2 -8 3439.89 163.917 5
0 -2 9 13.8607 38.9801 2
0 2 9 29.0155 33.2101 2
0 2 -9 11.1523 16.0886 5
0 -2 10 1875.65 246.407 2
0 2 10 1835.59 243.002 2
0 2 11 156.112 107.778 2
0 -2 11 20.4129 50.5911 2
0 2 12 336.315 129.128 2
0 -2 12 238.530 94.8953 2
0 -2 13 15.5840 60.1561 2
0 2 13-66.8310 75.8604 2
0 2 14 1006.28 217.800 2
0 -2 14 1342.73 256.434 2
0 -2 15-215.461 117.013 2
0 2 15-6.18285 55.2884 2
0 3 0 15.7224 16.0339 1
0 -3 0 16.1909 13.6996 1
0 -3 1 1956.79 75.3687 2
0 -3 -1 1931.67 74.1056 2
0 3 1 1967.05 75.2691 2
0 3 -1 2013.98 76.4156 2
0 3 1 1959.16 71.3830 3
0 -3 -2-13.6291 15.2370 2
0 -3 2 23.9424 18.0511 2
0 3 2-24.3815 24.9466 2
0 3 -2-9.66654 21.4743 2
0 3 3 8556.59 272.768 2
0 -3 3 8466.89 270.865 2
0 -3 -3 8801.63 273.519 2
0 3 -3 8907.36 277.187 2
0 3 -4 88.1221 52.2501 2
0 -3 4 1.30918 26.9095 2
0 -3 -4 22.7259 31.1357 2
0 3 4 40.5687 28.9083 2
0 3 4 16.8068 24.1889 5
0 3 -5 10426.8 386.500 2
0 3 5 9149.53 366.294 2
0 -3 -5 10026.4 379.895 2
0 -3 5 10141.5 384.131 2
0 3 5 9948.65 246.738 5
0 -3 6-10.7100 28.3812 2
0 3 -6 79.7525 48.9482 2
0 -3 -6 33.8463 34.8784 2
0 3 6 10.0181 41.2727 2
0 3 6 20.2936 21.0093 5
0 -3 7 773.232 129.399 2
0 3 7 759.525 131.209 2
0 3 7 784.718 77.2762 5
0 3 -7 843.007 82.5163 5
0 -3 8 80.2085 80.8562 2
0 3 8 137.955 73.2824 2
0 3 -8-17.9534 20.1987 5
0 3 9 100.961 59.7176 2
0 -3 9 148.804 61.9026 2
0 3 -9 262.427 54.0017 5
0 -3 10-8.39503 56.8248 2
0 3 10 14.0752 47.5673 2
0 3 -10-11.1482 20.9792 5
0 3 11 1385.87 227.729 2
0 -3 11 1259.11 214.311 2
0 3 12 36.1319 50.0641 2
0 -3 12-17.9875 41.7282 2
0 -3 13 633.201 178.333 2
0 3 13 603.341 163.057 2
0 -3 14-31.3343 75.3117 2
0 3 14 225.259 127.050 2
0 3 15 70.3694 118.329 2
0 -3 15 18.3130 61.6247 2
0 4 0 8171.01 214.437 1
0 -4 0 8123.50 211.002 1
0 4 -1-2.53581 21.4219 1
0 -4 -1 16.5184 12.3249 2
0 -4 1 22.8375 13.4181 2
0 4 -1 7.62574 10.9469 2
0 4 1 22.8890 14.0575 2
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0 4 2 1206.26 84.0220 2
0 4 -2 1165.86 79.9628 2
0 -4 2 1173.60 84.2393 2
0 -4 -2 1206.48 86.6112 2
0 -4 -2 1186.86 61.1158 3
0 4 2 1250.35 62.2420 3
0 4 3 35.7974 28.7919 2
0 4 -3 11.1633 16.6038 2
0 -4 3 50.7404 39.6878 2
0 -4 -3-8.56310 27.2819 2
0 -4 -3 9.49700 10.2791 3
0 4 -4 465.137 78.6735 2
0 -4 -4 498.706 84.9153 2
0 -4 4 421.760 75.9541 2
0 4 4 305.977 64.7858 2
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0 -4 -5 32.8075 38.5075 2
0 -4 5 38.1358 39.2886 2
0 4 5 16.9288 18.0388 5
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0 4 -6 3390.84 244.713 2
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0 -4 7-13.6943 35.6094 2
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0 4 12 130.465 84.7776 2
0 4 13 112.757 97.1115 2
0 -4 13 6.55284 73.3832 2
0 -4 14 960.755 221.489 2
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0 5 -2-25.5486 22.7125 2
0 -5 -2 18.3616 21.8271 2
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0 -5 3 1058.86 98.9906 2
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0 -5 -3 1006.36 96.2498 2
0 -5 -3 1037.33 63.7855 3
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0 -5 -5 8.29227 16.5954 3
0 5 -6 124.509 64.7859 2
0 5 6 78.8527 49.2403 2
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0 5 -10 3.75007 21.3201 5
0 5 11 390.752 140.980 2
0 -5 11 324.238 118.465 2
0 5 -11 252.728 59.3278 5
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0 6 0 788.286 83.7279 1
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0 -6 1 83.2851 40.7627 1
0 6 1 21.2054 11.5856 2
0 -6 1-14.5619 12.1317 2
0 -6 -1 7.32870 10.9260 2
0 -6 1-10.1598 25.9928 4
0 6 -1 18.5843 30.5414 4
0 -6 2 11708.3 260.830 2
0 6 -2 11680.5 258.657 2
0 -6 -2 11268.4 249.897 2
0 6 2 11469.0 256.793 2
0 6 -2 11417.5 339.630 4
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0 6 3 8.70692 15.2176 3
0 6 4 564.016 81.7921 2
0 6 -4 432.873 71.3440 2
0 -6 4 526.665 79.9382 2
0 -6 -4 661.159 92.2894 2
0 -6 -4 620.663 55.5369 3
0 6 -5 10.8671 38.5623 2
0 -6 5-5.47379 30.8473 2
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0 6 5 60.7618 47.4548 2
0 -6 -5 32.7376 22.8589 3
0 -6 6 19494.9 588.545 2
0 6 -6 20030.4 595.351 2
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0 -6 -6 20290.0 596.012 2
0 -6 -6 19491.0 340.891 3
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0 6 7 1.45871 15.1977 5
0 -6 -7-16.7305 14.5491 3
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0 -6 8 976.993 160.140 2
0 6 8 615.531 80.2952 5
0 -6 -8 646.610 73.0356 3
0 6 9-13.1194 46.3481 2
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0 6 9 25.8714 21.3618 5
0 6 -9 22.8707 31.8240 5
0 6 10 440.628 119.352 2
0 -6 10 145.095 78.6925 2
0 6 -10 290.551 60.7285 5
0 6 -11-27.0832 25.4224 5
0 6 11-120.645 102.933 2
0 -6 11-20.9092 64.1148 2
0 6 12 311.754 129.674 2
0 -6 12 318.621 132.590 2
0 -6 13-21.2066 51.6482 2
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0 -6 14 131.588 107.330 2
0 6 14 120.835 95.3287 2
0 -6 15 250.524 166.597 2
0 6 15 84.0865 110.312 2
0 -7 0-10.5528 20.3020 4
0 7 0 15.2110 26.9775 1
0 -7 0 23.6165 23.7283 1
0 -7 1 3696.18 101.539 2
0 7 1 3812.67 102.072 2
0 -7 1 3973.69 203.407 1
0 7 -1 4104.80 206.856 1
0 -7 1 4228.31 205.606 4
0 7 -1 3868.51 199.280 4
0 7 -2-39.1224 34.9368 1
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0 -7 2 17.3253 20.3627 2
0 -7 -2-2.10798 17.2327 2
0 7 -2 3.44432 16.5747 2
0 7 2-29.9098 23.7603 2
0 7 -2 30.5428 29.4088 4
0 7 -3 1365.42 108.403 2
0 -7 3 1279.04 109.891 2
0 7 3 1281.64 106.976 2
0 -7 -3 1410.44 110.515 2
0 7 3 1396.03 89.9939 3
0 -7 -4 12.0823 27.4000 2
0 7 -4-74.3525 46.7269 2
0 7 4 0.49096 21.5549 2
0 -7 4-33.6555 36.3720 2
0 -7 5 213.073 57.5548 2
0 7 5 296.771 73.2319 2
0 -7 -5 395.616 82.9625 2
0 7 -5 305.779 65.3708 2
0 -7 -5 335.072 43.4369 3
0 7 6-17.2853 41.0612 2
0 7 -6 72.7099 70.7577 2
0 -7 6 28.8586 35.5272 2
0 -7 -6 29.1587 47.6216 2
0 -7 -6-7.65627 19.4370 3
0 7 7 1267.66 165.503 2
0 -7 7 1222.92 164.971 2
0 7 7 1265.19 121.816 5
0 -7 -7 1242.18 91.7996 3
0 7 8 57.9066 48.1605 2
0 -7 8 50.2010 48.3793 2
0 7 8 18.1298 19.9938 5
0 -7 -8 16.8698 19.9876 3
0 7 9 513.478 130.710 2
0 -7 9 510.936 132.680 2
0 7 9 479.061 76.1520 5
0 -7 -9 444.233 62.8457 3
0 -7 10-8.92277 47.9976 2
0 7 10 14.2005 59.6841 2
0 7 -10 9.80896 19.1519 5
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-13 7 2 247.930 134.945 5
-13 7 3 3.40962 56.9258 5
-13 7 4 127.196 100.618 5
-13 8 0-129.555 106.617 5
-13 8 1 302.517 142.895 5
-13 8 -1 265.916 144.516 5
-13 8 2 40.9054 95.9890 5
-13 8 3 157.173 113.153 5
-13 8 4 53.3771 78.1055 5
-13 9 0 26.9555 80.2917 5
-13 9 1 22.2367 67.4581 5
-13 9 2 81.1352 105.768 5
-13 9 3 187.108 113.257 5
-13 9 4 60.5234 59.8348 5
-13 10 0-75.3258 116.732 5
-13 10 1 194.925 144.307 5
-13 10 2 16.1743 59.5596 5
-13 10 3 90.8562 95.6526 5
-13 11 1 181.130 127.679 5
-13 11 2 39.1538 66.2097 5
-13 11 3 166.171 105.635 5
-13 12 2 35.9808 66.0201 5
-13 12 3 101.732 94.4364 5
-13 13 3 197.733 113.641 5
-14 3 3-71.9106 86.9788 5
-14 4 3-127.926 109.027 5
-14 5 3 138.645 112.448 5
0 0 0 0.00 0.00 0
TITL shI_5698_MaSer_auto in Pnna
REM Pnna (#52, found as Pnan in a-cb setting)
CELL 0.71073 10.466859 26.589000 12.831277 90.0000 90.0000 90.0000
ZERR 7.00 0.000637 0.001620 0.000728 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z
SYMM -x+1/2, y+1/2,-z+1/2
SYMM x,-y+1/2,-z+1/2
SFAC C H N O Cl
UNIT 140.00 140.00 42.00 14.00 14.00
REM CrysAlisPro recorded range (K): Min=177.9; max=182.6; aver:180.3
TEMP -93
TREF
HKLF 4
END
;
_shelx_hkl_checksum 4028
_shelx_res_file
;
TITL shi_5698_maser_auto_a.res in Pnna
shi_5698_maser_auto.res
created by SHELXL-2018/3 at 18:49:54 on 25-Sep-2022
REM Old TITL shI_5698_MaSer_auto in Pnna
REM SHELXT solution in Pnna: R1 0.269, Rweak 0.045, Alpha 0.058
REM 0.586 for 326 systematic absences, Orientation as input
REM Formula found by SHELXT: C34 N12 O2 Cl5
CELL 0.71073 10.466859 26.589 12.831277 90 90 90
ZERR 4 0.000637 0.00162 0.000728 0 0 0
LATT 1
SYMM 0.5-X,-Y,+Z
SYMM 0.5-X,0.5+Y,0.5-Z
SYMM +X,0.5-Y,0.5-Z
SFAC C H Cl Fe N O
UNIT 136 104 16 4 48 8
EQIV $1 -0.5+X,0.5-Y,0.5+Z
EQIV $2 2-X,1-Y,-Z
EQIV $3 -0.5+X,0.5-Y,-0.5+Z
L.S. 100
PLAN 5
SIZE 0.03 0.08 0.12
TEMP -93
CONF
HTAB O26 N16
HTAB C13 N25_$1
HTAB C7 N25_$1
HTAB C5 O26
HTAB C20 Cl23_$2
HTAB C11 O26_$3
htab
MORE -1
BOND $H
fmap 2
ACTA
SHEL 999 0.8
OMIT 0 2 0
OMIT 2 7 0
OMIT 3 8 1
REM
REM
REM
WGHT 0.036700
FVAR 0.56990
C3 1 0.505745 0.323666 0.349505 11.00000 0.02436 0.02102 =
0.01595 -0.00119 -0.00066 0.00132
C4 1 0.430517 0.302345 0.434068 11.00000 0.01937 0.02608 =
0.01678 -0.00097 0.00205 -0.00277
C5 1 0.429642 0.313604 0.539223 11.00000 0.02557 0.03473 =
0.01807 0.00000 -0.00205 -0.00464
AFIX 43
H5 2 0.486168 0.338141 0.566974 11.00000 -1.20000
AFIX 0
C6 1 0.344759 0.288400 0.603184 11.00000 0.03256 0.03391 =
0.01431 -0.00435 0.00016 -0.00152
AFIX 43
H6 2 0.343778 0.295610 0.675694 11.00000 -1.20000
AFIX 0
C7 1 0.260685 0.252653 0.563343 11.00000 0.02409 0.02868 =
0.01921 -0.00211 0.00371 -0.00331
AFIX 43
H7 2 0.201948 0.235235 0.606739 11.00000 -1.20000
AFIX 0
C8 1 0.267240 0.243841 0.457118 11.00000 0.02195 0.01621 =
0.02285 -0.00156 0.00140 0.00160
C11 1 0.136114 0.171501 0.262558 11.00000 0.03139 0.02552 =
0.02657 -0.00097 -0.00590 -0.00783
AFIX 43
H11 2 0.134864 0.158847 0.193327 11.00000 -1.20000
AFIX 0
C12 1 0.047676 0.158495 0.339853 11.00000 0.02568 0.03636 =
0.03669 0.00141 -0.00279 -0.01498
AFIX 43
H12 2 -0.022909 0.136283 0.332937 11.00000 -1.20000
AFIX 0
C13 1 0.083498 0.184230 0.427232 11.00000 0.01872 0.03017 =
0.02995 0.00840 0.00327 -0.00781
AFIX 43
H13 2 0.042270 0.183520 0.493174 11.00000 -1.20000
AFIX 0
C15 1 0.622567 0.363054 0.246971 11.00000 0.02611 0.01755 =
0.02411 0.00585 -0.00129 0.00342
C17 1 0.716119 0.398366 0.203310 11.00000 0.01834 0.02076 =
0.02991 0.00037 0.00025 0.00177
C18 1 0.732826 0.402954 0.096482 11.00000 0.03488 0.03389 =
0.02592 0.00249 0.00206 -0.01256
AFIX 43
H18 2 0.680723 0.383994 0.050313 11.00000 -1.20000
AFIX 0
C19 1 0.824105 0.434694 0.057152 11.00000 0.04706 0.04475 =
0.02993 0.00922 0.01025 -0.01202
C20 1 0.899467 0.464016 0.121898 11.00000 0.02932 0.03806 =
0.04644 0.01129 0.00762 -0.01302
AFIX 43
H20 2 0.960900 0.486591 0.093934 11.00000 -1.20000
AFIX 0
C21 1 0.882731 0.459488 0.228084 11.00000 0.02775 0.02184 =
0.04280 -0.00452 0.00093 -0.00395
C22 1 0.793751 0.426839 0.269491 11.00000 0.02685 0.02698 =
0.03126 0.00493 0.00006 -0.00177
AFIX 43
H22 2 0.785239 0.423707 0.342916 11.00000 -1.20000
AFIX 0
CL23 3 0.846400 0.437433 -0.076531 11.00000 0.10659 0.11863 =
0.03651 0.00997 0.01531 -0.07118
CL24 3 0.976237 0.495469 0.310975 11.00000 0.04700 0.05363 =
0.06314 -0.00115 -0.01278 -0.02294
FE1 4 0.355546 0.250000 0.250000 10.50000 0.02069 0.02250 =
0.01318 -0.00128 0.00000 0.00000
N2 5 0.485179 0.303682 0.254159 11.00000 0.01855 0.02233 =
0.01340 0.00020 0.00267 0.00086
N9 5 0.351827 0.266582 0.395309 11.00000 0.02061 0.01972 =
0.01545 0.00071 0.00186 0.00065
N10 5 0.221121 0.203533 0.298400 11.00000 0.02042 0.02237 =
0.01869 -0.00172 0.00055 0.00078
N14 5 0.189297 0.210996 0.401690 11.00000 0.02201 0.02481 =
0.01635 0.00097 0.00348 -0.00066
N16 5 0.591094 0.360884 0.349320 11.00000 0.02200 0.02743 =
0.01725 0.00248 0.00210 -0.00230
N25 5 0.561101 0.328991 0.187217 11.00000 0.02268 0.02155 =
0.01897 0.00410 0.00585 0.00221
C27 1 0.759191 0.426491 0.570943 11.00000 0.07112 0.06153 =
0.05259 -0.01912 -0.00085 -0.02449
AFIX 137
H27A 2 0.843547 0.421309 0.539590 11.00000 -1.50000
H27B 2 0.768395 0.430711 0.646444 11.00000 -1.50000
H27C 2 0.719871 0.456689 0.541131 11.00000 -1.50000
AFIX 0
O26 6 0.682088 0.384932 0.550561 11.00000 0.07330 0.05853 =
0.03040 0.00069 -0.00847 -0.03604
H26 2 0.658605 0.382409 0.484609 11.00000 -1.50000
HKLF 4
REM shi_5698_maser_auto_a.res in Pnna
REM wR2 = 0.1334, GooF = S = 1.023, Restrained GooF = 1.023 for all data
REM R1 = 0.0679 for 2093 Fo > 4sig(Fo) and 0.1395 for all 3650 data
REM 244 parameters refined using 0 restraints
END
WGHT 0.0340 0.0000
REM Instructions for potential hydrogen bonds
HTAB C5 O26
HTAB C7 N25_$1
HTAB C11 O26_$3
HTAB C13 N25_$1
HTAB C20 Cl23_$2
HTAB O26 N16
REM Highest difference peak 0.441, deepest hole -0.499, 1-sigma level 0.088
Q1 1 0.8282 0.4675 -0.0479 11.00000 0.05 0.37
Q2 1 0.5443 0.2969 0.2022 11.00000 0.05 0.32
Q3 1 0.4028 0.2864 0.2162 11.00000 0.05 0.32
Q4 1 0.5470 0.3819 0.5609 11.00000 0.05 0.32
Q5 1 0.6149 0.3185 0.1087 11.00000 0.05 0.32
;
_shelx_res_checksum 11230
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
C C3 0.5057(4) 0.32367(15) 0.3495(3) 0.0204(10) Uani d 1 . .
C C4 0.4305(4) 0.30235(16) 0.4341(3) 0.0207(10) Uani d 1 . .
C C5 0.4296(4) 0.31360(16) 0.5392(3) 0.0261(11) Uani d 1 . .
H H5 0.486168 0.338141 0.566974 0.031 Uiso calc 1 . .
C C6 0.3448(4) 0.28840(16) 0.6032(3) 0.0269(11) Uani d 1 . .
H H6 0.343778 0.295610 0.675694 0.032 Uiso calc 1 . .
C C7 0.2607(4) 0.25265(16) 0.5633(3) 0.0240(10) Uani d 1 . .
H H7 0.201948 0.235235 0.606739 0.029 Uiso calc 1 . .
C C8 0.2672(4) 0.24384(15) 0.4571(3) 0.0203(10) Uani d 1 . .
C C11 0.1361(4) 0.17150(16) 0.2626(3) 0.0278(11) Uani d 1 . .
H H11 0.134864 0.158847 0.193327 0.033 Uiso calc 1 . .
C C12 0.0477(4) 0.15849(17) 0.3399(4) 0.0329(12) Uani d 1 . .
H H12 -0.022909 0.136283 0.332937 0.039 Uiso calc 1 . .
C C13 0.0835(4) 0.18423(16) 0.4272(3) 0.0263(11) Uani d 1 . .
H H13 0.042270 0.183520 0.493174 0.032 Uiso calc 1 . .
C C15 0.6226(4) 0.36305(15) 0.2470(3) 0.0226(10) Uani d 1 . .
C C17 0.7161(4) 0.39837(15) 0.2033(3) 0.0230(10) Uani d 1 . .
C C18 0.7328(5) 0.40295(16) 0.0965(3) 0.0316(12) Uani d 1 . .
H H18 0.680723 0.383994 0.050313 0.038 Uiso calc 1 . .
C C19 0.8241(5) 0.43469(18) 0.0572(4) 0.0406(14) Uani d 1 . .
C C20 0.8995(5) 0.46402(18) 0.1219(4) 0.0379(13) Uani d 1 . .
H H20 0.960900 0.486591 0.093934 0.046 Uiso calc 1 . .
C C21 0.8827(4) 0.45949(16) 0.2281(4) 0.0308(12) Uani d 1 . .
C C22 0.7938(4) 0.42684(16) 0.2695(3) 0.0284(11) Uani d 1 . .
H H22 0.785239 0.423707 0.342916 0.034 Uiso calc 1 . .
Cl Cl23 0.84640(18) 0.43743(7) -0.07653(11) 0.0872(7) Uani d 1 . .
Cl Cl24 0.97624(13) 0.49547(5) 0.31098(11) 0.0546(4) Uani d 1 . .
Fe Fe1 0.35555(8) 0.250000 0.250000 0.0188(2) Uani d 1 . .
N N2 0.4852(3) 0.30368(12) 0.2542(2) 0.0181(8) Uani d 1 . .
N N9 0.3518(3) 0.26658(12) 0.3953(2) 0.0186(8) Uani d 1 . .
N N10 0.2211(3) 0.20353(12) 0.2984(3) 0.0205(8) Uani d 1 . .
N N14 0.1893(3) 0.21100(12) 0.4017(3) 0.0211(9) Uani d 1 . .
N N16 0.5911(3) 0.36088(13) 0.3493(3) 0.0222(9) Uani d 1 . .
N N25 0.5611(3) 0.32899(13) 0.1872(2) 0.0211(9) Uani d 1 . .
C C27 0.7592(6) 0.4265(2) 0.5709(4) 0.0617(18) Uani d 1 . .
H H27A 0.843547 0.421309 0.539590 0.093 Uiso calc 1 . .
H H27B 0.768395 0.430711 0.646444 0.093 Uiso calc 1 . .
H H27C 0.719871 0.456689 0.541131 0.093 Uiso calc 1 . .
O O26 0.6821(4) 0.38493(13) 0.5506(3) 0.0541(12) Uani d 1 . .
H H26 0.659(5) 0.382(2) 0.485(4) 0.081 Uiso 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
C3 0.024(3) 0.021(2) 0.016(2) 0.001(2) -0.001(2) -0.0012(18)
C4 0.019(3) 0.026(2) 0.017(2) -0.003(2) 0.002(2) -0.001(2)
C5 0.026(3) 0.035(3) 0.018(2) -0.005(2) -0.002(2) 0.000(2)
C6 0.033(3) 0.034(3) 0.014(2) -0.002(2) 0.000(2) -0.004(2)
C7 0.024(3) 0.029(3) 0.019(2) -0.003(2) 0.004(2) -0.002(2)
C8 0.022(3) 0.016(2) 0.023(2) 0.002(2) 0.001(2) -0.0016(19)
C11 0.031(3) 0.026(2) 0.027(3) -0.008(2) -0.006(2) -0.001(2)
C12 0.026(3) 0.036(3) 0.037(3) -0.015(2) -0.003(2) 0.001(2)
C13 0.019(3) 0.030(3) 0.030(3) -0.008(2) 0.003(2) 0.008(2)
C15 0.026(3) 0.018(2) 0.024(2) 0.003(2) -0.001(2) 0.006(2)
C17 0.018(3) 0.021(2) 0.030(3) 0.002(2) 0.000(2) 0.000(2)
C18 0.035(3) 0.034(3) 0.026(3) -0.013(2) 0.002(2) 0.002(2)
C19 0.047(4) 0.045(3) 0.030(3) -0.012(3) 0.010(3) 0.009(3)
C20 0.029(3) 0.038(3) 0.046(3) -0.013(3) 0.008(3) 0.011(3)
C21 0.028(3) 0.022(2) 0.043(3) -0.004(2) 0.001(2) -0.005(2)
C22 0.027(3) 0.027(3) 0.031(3) -0.002(2) 0.000(2) 0.005(2)
Cl23 0.1066(15) 0.1186(15) 0.0365(9) -0.0712(13) 0.0153(10) 0.0100(9)
Cl24 0.0470(9) 0.0536(9) 0.0631(10) -0.0229(8) -0.0128(8) -0.0011(7)
Fe1 0.0207(5) 0.0225(5) 0.0132(4) 0.000 0.000 -0.0013(4)
N2 0.019(2) 0.0223(18) 0.0134(18) 0.0009(16) 0.0027(17) 0.0002(16)
N9 0.021(2) 0.0197(19) 0.0154(18) 0.0006(17) 0.0019(17) 0.0007(15)
N10 0.020(2) 0.022(2) 0.019(2) 0.0008(17) 0.0005(17) -0.0017(16)
N14 0.022(2) 0.025(2) 0.016(2) -0.0007(18) 0.0035(17) 0.0010(16)
N16 0.022(2) 0.027(2) 0.017(2) -0.0023(18) 0.0021(17) 0.0025(17)
N25 0.023(2) 0.022(2) 0.019(2) 0.0022(18) 0.0059(17) 0.0041(16)
C27 0.071(5) 0.062(4) 0.053(4) -0.024(4) -0.001(3) -0.019(3)
O26 0.073(3) 0.059(3) 0.030(2) -0.036(2) -0.008(2) 0.001(2)
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'
Fe Fe 0.3463 0.8444 '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'
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
N2 C3 C4 . . 115.8(4) ?
N16 C3 C4 . . 130.8(4) ?
N16 C3 N2 . . 113.4(4) ?
C5 C4 C3 . . 130.3(4) ?
N9 C4 C3 . . 109.2(3) ?
N9 C4 C5 . . 120.5(4) ?
C4 C5 H5 . . 120.7 ?
C4 C5 C6 . . 118.6(4) ?
C6 C5 H5 . . 120.7 ?
C5 C6 H6 . . 119.4 ?
C5 C6 C7 . . 121.3(4) ?
C7 C6 H6 . . 119.4 ?
C6 C7 H7 . . 121.8 ?
C8 C7 C6 . . 116.5(4) ?
C8 C7 H7 . . 121.8 ?
C7 C8 N14 . . 125.5(4) ?
N9 C8 C7 . . 122.8(4) ?
N9 C8 N14 . . 111.7(3) ?
C12 C11 H11 . . 124.5 ?
N10 C11 H11 . . 124.5 ?
N10 C11 C12 . . 111.1(4) ?
C11 C12 H12 . . 127.0 ?
C13 C12 C11 . . 106.0(4) ?
C13 C12 H12 . . 127.0 ?
C12 C13 H13 . . 126.6 ?
N14 C13 C12 . . 106.8(4) ?
N14 C13 H13 . . 126.6 ?
N16 C15 C17 . . 124.0(4) ?
N25 C15 C17 . . 122.0(4) ?
N25 C15 N16 . . 114.0(4) ?
C18 C17 C15 . . 121.2(4) ?
C18 C17 C22 . . 118.6(4) ?
C22 C17 C15 . . 120.2(4) ?
C17 C18 H18 . . 119.8 ?
C19 C18 C17 . . 120.4(4) ?
C19 C18 H18 . . 119.8 ?
C18 C19 C20 . . 121.5(4) ?
C18 C19 Cl23 . . 119.0(4) ?
C20 C19 Cl23 . . 119.6(4) ?
C19 C20 H20 . . 121.0 ?
C21 C20 C19 . . 118.1(4) ?
C21 C20 H20 . . 121.0 ?
C20 C21 C22 . . 121.4(4) ?
C20 C21 Cl24 . . 119.1(4) ?
C22 C21 Cl24 . . 119.5(4) ?
C17 C22 H22 . . 120.0 ?
C21 C22 C17 . . 119.9(4) ?
C21 C22 H22 . . 120.0 ?
N2 Fe1 N2 4 . 92.94(18) ?
N2 Fe1 N10 4 . 92.64(13) ?
N2 Fe1 N10 4 4 159.46(13) ?
N2 Fe1 N10 . 4 92.64(13) ?
N2 Fe1 N10 . . 159.46(13) ?
N9 Fe1 N2 4 4 79.69(14) ?
N9 Fe1 N2 4 . 101.95(13) ?
N9 Fe1 N2 . . 79.68(14) ?
N9 Fe1 N2 . 4 101.95(13) ?
N9 Fe1 N9 4 . 177.7(2) ?
N9 Fe1 N10 4 4 79.82(14) ?
N9 Fe1 N10 4 . 98.49(14) ?
N9 Fe1 N10 . . 79.82(14) ?
N9 Fe1 N10 . 4 98.49(14) ?
N10 Fe1 N10 4 . 89.01(19) ?
C3 N2 Fe1 . . 114.8(3) ?
N25 N2 C3 . . 106.6(3) ?
N25 N2 Fe1 . . 138.5(3) ?
C4 N9 Fe1 . . 120.5(3) ?
C8 N9 C4 . . 120.3(3) ?
C8 N9 Fe1 . . 119.2(3) ?
C11 N10 Fe1 . . 141.1(3) ?
C11 N10 N14 . . 105.4(3) ?
N14 N10 Fe1 . . 112.6(2) ?
C13 N14 C8 . . 133.2(4) ?
C13 N14 N10 . . 110.7(3) ?
N10 N14 C8 . . 116.1(3) ?
C3 N16 C15 . . 101.3(3) ?
N2 N25 C15 . . 104.7(3) ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O26 C27 H27A . . 109.5 ?
O26 C27 H27B . . 109.5 ?
O26 C27 H27C . . 109.5 ?
C27 O26 H26 . . 114(4) ?
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
C3 C4 . 1.456(5) ?
C3 N2 . 1.351(5) ?
C3 N16 . 1.333(5) ?
C4 C5 . 1.382(5) ?
C4 N9 . 1.353(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.383(6) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.393(5) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.385(5) ?
C8 N9 . 1.334(5) ?
C8 N14 . 1.391(5) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.400(6) ?
C11 N10 . 1.315(5) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.366(6) ?
C13 H13 . 0.9500 ?
C13 N14 . 1.357(5) ?
C15 C17 . 1.468(6) ?
C15 N16 . 1.355(5) ?
C15 N25 . 1.350(5) ?
C17 C18 . 1.387(5) ?
C17 C22 . 1.398(6) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.371(6) ?
C19 C20 . 1.386(6) ?
C19 Cl23 . 1.733(5) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.379(6) ?
C21 C22 . 1.380(6) ?
C21 Cl24 . 1.733(5) ?
C22 H22 . 0.9500 ?
Fe1 N2 . 1.970(3) ?
Fe1 N2 4 1.970(3) ?
Fe1 N9 4 1.916(3) ?
Fe1 N9 . 1.916(3) ?
Fe1 N10 4 1.973(3) ?
Fe1 N10 . 1.973(3) ?
N2 N25 . 1.350(4) ?
N10 N14 . 1.381(4) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C27 O26 . 1.393(6) ?
O26 H26 . 0.88(5) ?
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
C5 H5 O26 . 0.95 2.41 3.256(6) 148.5 yes
C7 H7 N25 7_566 0.95 2.48 3.406(5) 164.6 yes
C11 H11 O26 7_565 0.95 2.23 3.144(6) 162.1 yes
C13 H13 N25 7_566 0.95 2.52 3.363(6) 147.9 yes
C20 H20 Cl23 5_765 0.95 2.86 3.779(5) 162.2 yes
O26 H26 N16 . 0.88(5) 1.96(5) 2.826(5) 166(5) 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
C3 C4 C5 C6 . . . . 178.0(4) ?
C3 C4 N9 C8 . . . . -175.6(3) ?
C3 C4 N9 Fe1 . . . . 1.7(5) ?
C3 N2 N25 C15 . . . . -0.3(4) ?
C4 C3 N2 Fe1 . . . . 0.6(5) ?
C4 C3 N2 N25 . . . . 178.7(3) ?
C4 C3 N16 C15 . . . . -178.2(4) ?
C4 C5 C6 C7 . . . . -0.5(7) ?
C5 C4 N9 C8 . . . . 3.9(6) ?
C5 C4 N9 Fe1 . . . . -178.7(3) ?
C5 C6 C7 C8 . . . . 0.2(6) ?
C6 C7 C8 N9 . . . . 2.3(6) ?
C6 C7 C8 N14 . . . . -177.8(4) ?
C7 C8 N9 C4 . . . . -4.4(6) ?
C7 C8 N9 Fe1 . . . . 178.2(3) ?
C7 C8 N14 C13 . . . . 8.4(7) ?
C7 C8 N14 N10 . . . . -173.0(4) ?
C11 C12 C13 N14 . . . . -0.3(5) ?
C11 N10 N14 C8 . . . . 179.7(3) ?
C11 N10 N14 C13 . . . . -1.3(4) ?
C12 C11 N10 Fe1 . . . . -166.3(3) ?
C12 C11 N10 N14 . . . . 1.1(5) ?
C12 C13 N14 C8 . . . . 179.7(4) ?
C12 C13 N14 N10 . . . . 1.0(5) ?
C15 C17 C18 C19 . . . . -177.5(4) ?
C15 C17 C22 C21 . . . . 179.1(4) ?
C17 C15 N16 C3 . . . . -179.5(4) ?
C17 C15 N25 N2 . . . . 179.6(3) ?
C17 C18 C19 C20 . . . . -1.8(8) ?
C17 C18 C19 Cl23 . . . . 177.4(4) ?
C18 C17 C22 C21 . . . . 1.4(7) ?
C18 C19 C20 C21 . . . . 1.7(8) ?
C19 C20 C21 C22 . . . . 0.0(7) ?
C19 C20 C21 Cl24 . . . . 179.7(4) ?
C20 C21 C22 C17 . . . . -1.5(7) ?
C22 C17 C18 C19 . . . . 0.2(7) ?
Cl23 C19 C20 C21 . . . . -177.5(4) ?
Cl24 C21 C22 C17 . . . . 178.8(3) ?
Fe1 N2 N25 C15 . . . . 177.2(3) ?
Fe1 N10 N14 C8 . . . . -8.8(4) ?
Fe1 N10 N14 C13 . . . . 170.2(3) ?
N2 C3 C4 C5 . . . . 179.1(4) ?
N2 C3 C4 N9 . . . . -1.4(5) ?
N2 C3 N16 C15 . . . . 0.2(4) ?
N9 C4 C5 C6 . . . . -1.5(6) ?
N9 C8 N14 C13 . . . . -171.8(4) ?
N9 C8 N14 N10 . . . . 6.9(5) ?
N10 C11 C12 C13 . . . . -0.5(5) ?
N14 C8 N9 C4 . . . . 175.7(3) ?
N14 C8 N9 Fe1 . . . . -1.7(5) ?
N16 C3 C4 C5 . . . . -2.5(8) ?
N16 C3 C4 N9 . . . . 177.0(4) ?
N16 C3 N2 Fe1 . . . . -178.1(3) ?
N16 C3 N2 N25 . . . . 0.1(5) ?
N16 C15 C17 C18 . . . . -172.0(4) ?
N16 C15 C17 C22 . . . . 10.3(6) ?
N16 C15 N25 N2 . . . . 0.5(5) ?
N25 C15 C17 C18 . . . . 8.9(6) ?
N25 C15 C17 C22 . . . . -168.7(4) ?
N25 C15 N16 C3 . . . . -0.4(4) ?
_cod_database_fobs_code 2244203