#------------------------------------------------------------------------------
#$Date: 2024-05-17 05:01:38 +0300 (Fri, 17 May 2024) $
#$Revision: 291899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312503.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_2312503
loop_
_publ_author_name
'Fajardo, Daniel A.'
'Arteaga, Danny'
'Ellena, Javier'
'Santiago, Pedro H. O.'
'D'Vries, Richard F'
'Lenis, Luis Alberto'
_publ_section_title
;
Synthesis, characterization and structural analysis of complexes from
2,2':6',2''-terpyridine derivatives with transition metals.
;
_journal_coeditor_code ZO3044
_journal_issue 6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624004224
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Mn (C22 H17 N3 O1)2] (Cl O4)2'
_chemical_formula_moiety 'C44 H34 Mn N6 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum 'C44 H34 Cl2 Mn N6 O10'
_chemical_formula_weight 932.61
_chemical_name_systematic
;
Bis[4'-(4-methoxyphenyl)-2,2':6',2''-terpyridine]manganese(II) bis(perchlorate)
;
_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 geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 89.8757(8)
_cell_angle_beta 85.6122(8)
_cell_angle_gamma 83.5667(9)
_cell_formula_units_Z 2
_cell_length_a 8.93282(10)
_cell_length_b 12.32698(13)
_cell_length_c 18.86081(19)
_cell_measurement_reflns_used 44860
_cell_measurement_temperature 99.99(11)
_cell_measurement_theta_max 34.1150
_cell_measurement_theta_min 2.6120
_cell_volume 2057.68(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg et al., 2006) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b) and
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and
OLEX2 (Dolomanov et al., 2009)
;
_diffrn_ambient_temperature 99.99(11)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0287
_diffrn_reflns_av_unetI/netI 0.0207
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 57826
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.699
_diffrn_reflns_theta_min 2.467
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.520
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.662
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.505
_exptl_crystal_description block
_exptl_crystal_F_000 958
_exptl_crystal_size_max 0.152
_exptl_crystal_size_mid 0.104
_exptl_crystal_size_min 0.075
_refine_diff_density_max 0.493
_refine_diff_density_min -0.418
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 570
_refine_ls_number_reflns 10630
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0358
_refine_ls_R_factor_gt 0.0307
_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^)+(0.0393P)^2^+0.9933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0798
_refine_ls_wR_factor_ref 0.0826
_reflns_number_gt 9347
_reflns_number_total 10630
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3044sup1.cif
_cod_data_source_block MnMeOTPY
_cod_database_code 2312503
_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_hkl_file
;
0 0 3 1185.09 29.3708 12
0 0 3 1193.98 29.1008 7
0 0 -3 1199.42 29.3470 9
0 0 -3 1197.87 28.6696 14
0 0 -3 1191.32 29.3516 17
0 0 -4 11.5796 1.84865 17
0 0 4 7.35175 1.75951 12
0 0 -4 11.5674 1.99460 9
0 0 4 11.9292 1.73046 7
0 0 -4 12.7637 1.54729 14
0 0 5 3069.89 73.1581 12
0 0 -5 3063.37 71.8656 14
0 0 -5 3067.68 73.2080 17
0 0 -5 3029.85 73.0444 9
0 0 5 3055.66 72.5988 7
0 0 6 11.6906 2.04252 7
0 0 -6 11.6498 2.23438 17
0 0 6 8.57533 2.23078 12
0 0 -6 7.55251 2.23680 9
0 0 -6 10.9133 1.85464 14
0 0 6 9.14241 2.30647 15
0 0 -7 374.023 13.4699 17
0 0 7 394.535 13.1118 7
0 0 7 398.935 13.6006 12
0 0 -7 380.905 12.1270 14
0 0 -7 381.628 13.3835 9
0 0 7 368.062 13.4460 15
0 0 -8 3054.09 74.8966 7
0 0 -8 3016.64 76.0128 17
0 0 8 3104.68 75.1619 7
0 0 8 3096.98 76.0873 12
0 0 -8 3106.40 74.0954 14
0 0 -8 3093.50 75.8530 9
0 0 8 3042.20 76.2208 15
0 0 -9 945.582 28.2806 17
0 0 9 909.625 27.1126 7
0 0 9 941.002 28.0560 12
0 0 -9 959.880 26.2761 14
0 0 -9 934.082 27.0923 7
0 0 9 940.650 28.3171 15
0 0 10 93.3064 6.29600 7
0 0 10 87.3120 6.75252 15
0 0 -10 87.7624 5.60801 14
0 0 -10 86.5706 6.70042 17
0 0 10 98.4073 7.02964 12
0 0 -11 1.03809 2.83022 4
0 0 -11 1.68669 2.13677 14
0 0 11 1.29180 2.70732 15
0 0 -11 0.64155 2.52918 17
0 0 11-1.06221 2.18294 7
0 0 11-0.63107 2.74502 12
0 0 -12 87.6010 7.43157 17
0 0 12 70.9600 6.24132 7
0 0 12 82.6226 7.26673 12
0 0 -12 75.7804 6.32701 4
0 0 12 97.4178 7.63553 15
0 0 -12 77.3271 5.81248 14
0 0 -13 310.206 12.6416 14
0 0 -13 277.420 13.3329 4
0 0 -13 306.619 15.0233 17
0 0 13 297.095 13.6850 7
0 0 13 313.160 14.8695 12
0 0 13 284.821 14.0899 9
0 0 13 286.075 14.6907 15
0 0 -14 240.125 11.3302 14
0 0 -14 260.314 12.9620 4
0 0 -14 258.607 13.9281 17
0 0 14 239.110 12.5703 7
0 0 14 276.697 14.3257 12
0 0 14 233.973 13.0211 9
0 0 14 244.746 13.6750 15
0 0 -15 435.349 16.1178 14
0 0 -15 392.998 18.5781 17
0 0 15 358.156 16.6726 7
0 0 15 392.105 18.6153 15
0 0 -15 372.734 15.9962 13
0 0 15 426.603 18.9994 12
0 0 -15 398.510 17.1169 4
0 0 15 370.381 17.6192 9
0 0 16 47.0871 6.87144 15
0 0 16 44.8241 6.50682 18
0 0 16 44.7698 6.49775 9
0 0 -16 41.0405 6.70235 17
0 0 -16 43.6118 6.07952 4
0 0 16 39.3175 6.38886 12
0 0 -16 51.0446 5.70583 13
0 0 16 49.4796 6.27650 7
0 0 -17 864.123 32.1921 17
0 0 17 817.707 29.4268 7
0 0 17 865.382 31.3041 9
0 0 -17 858.924 29.6111 4
0 0 17 832.348 31.8758 15
0 0 -17 848.114 28.7308 13
0 0 17 882.240 32.1582 12
0 0 18 188.083 12.0868 7
0 0 18 177.725 12.6916 9
0 0 18 148.321 12.3848 12
0 0 -18 189.283 11.5350 13
0 0 18 155.249 12.4489 15
0 0 -18 156.861 12.6404 17
0 0 19 673.632 26.0832 7
0 0 19 677.571 27.3465 9
0 0 19 651.184 27.8556 12
0 0 -19 648.290 24.6351 13
0 0 19 628.983 27.7718 15
0 0 -19 583.680 27.2061 17
0 0 -20 30.4252 7.09347 17
0 0 20 28.6805 6.48078 7
0 0 20 24.7957 6.39294 12
0 0 -20 30.0975 5.55369 13
0 0 20 28.3840 6.22001 9
0 0 20 17.7866 6.20779 15
0 0 -21 33.5613 7.28374 17
0 0 21 35.7863 7.18676 9
0 0 21 37.3760 7.08643 7
0 0 -21 39.6743 6.59857 13
0 0 -22-1.41748 5.07903 17
0 0 -22-1.88279 4.09485 13
0 0 22 1.25096 5.53770 9
0 0 22 1.08562 4.55041 7
0 0 -23 141.632 11.3360 13
0 0 23 145.489 13.3688 9
0 0 23 141.420 12.2916 7
0 0 -23 110.249 12.3784 17
0 0 -24 1.56157 6.02112 17
0 0 24 6.83352 6.35553 9
0 0 24 7.04930 5.95376 7
0 0 -24-1.01058 5.25425 13
0 0 -25 22.8276 7.58536 17
0 0 25 11.3779 6.07890 9
0 0 25 7.28693 5.82544 7
0 0 -25 4.16016 5.27478 13
0 0 -26 1.69765 7.51547 17
0 0 -26 1.06447 5.53470 13
0 0 26 7.52036 6.09598 7
0 0 26 4.42626 6.64345 9
0 0 -27 21.6588 6.68071 13
0 0 27 23.2143 7.73448 7
0 0 -28 145.522 12.4916 13
0 0 28 128.292 13.2326 7
0 1 -28 8.22297 6.26689 13
0 -1 28 24.8524 7.83482 7
0 1 -27 1.16033 5.39566 13
0 -1 27-2.55523 6.64229 7
0 1 -26 11.9195 7.80640 17
0 -1 26 21.1567 7.10195 7
0 -1 26 28.5655 9.29281 10
0 1 -26 18.2474 6.23485 13
0 -1 26 11.8718 7.53323 9
0 -1 26 35.8748 9.11195 15
0 1 -25-6.54212 7.11437 17
0 -1 25 2.41583 5.95788 7
0 -1 25-6.87411 7.99149 10
0 1 -25 2.22694 5.17801 13
0 -1 25-1.43101 6.22479 9
0 -1 25-3.28378 7.39270 15
0 1 -24 31.3371 8.09398 17
0 -1 24 37.3389 7.66648 7
0 -1 24 49.4853 10.7148 10
0 1 -24 43.2967 7.80919 13
0 -1 24 35.8141 8.13652 9
0 -1 24 48.6541 9.16732 15
0 1 -23 2.99039 5.89491 17
0 -1 23 5.61455 5.30302 7
0 1 -23 2.09416 5.01932 13
0 -1 23-1.32429 5.96289 9
0 -1 23 7.49330 5.64587 15
0 -1 22 189.311 13.7991 7
0 -1 22 188.776 14.4347 9
0 1 -22 173.581 12.5599 13
0 -1 22 161.157 14.6016 15
0 1 -22 152.232 14.2365 17
0 1 -21 80.9632 10.2797 17
0 -1 21 61.6629 8.15790 7
0 1 -21 77.4749 8.78066 13
0 -1 21 59.2384 8.68339 9
0 -1 21 62.1691 9.41893 15
0 1 -20 62.5423 8.86835 17
0 -1 20 53.8143 7.39152 7
0 1 -20 61.0355 7.81738 13
0 -1 20 47.1551 7.95384 9
0 -1 20 56.2524 9.00607 15
0 1 -19 15.6512 5.86062 17
0 -1 19 17.6513 5.01435 7
0 1 -19 14.0800 4.91296 13
0 -1 19 11.9963 5.45914 9
0 -1 19 2.41231 5.06216 15
0 -1 18 193.427 12.3689 7
0 -1 18 210.643 13.9121 9
0 1 -18 218.816 12.7207 13
0 -1 18 201.865 14.4295 15
0 1 -18 199.221 14.1320 17
0 1 -17 6.36461 4.77683 17
0 -1 17-0.82904 3.60718 7
0 1 -17 6.31933 3.67421 13
0 -1 17 10.2243 5.11308 12
0 -1 17 4.86118 4.30473 9
0 -1 17 1.06307 4.00553 15
0 1 -16 3.95433 4.06322 17
0 -1 16 2.33470 3.50396 7
0 1 -16 2.23219 3.17819 13
0 -1 16-1.90853 4.07603 12
0 1 -16 0.77044 3.74682 4
0 -1 16-0.99327 3.82972 15
0 -1 16-1.82730 3.27374 9
0 1 -15 1016.37 34.8735 17
0 -1 15 1036.91 32.9561 7
0 -1 15 1032.50 34.2448 9
0 1 -15 1029.07 32.8226 4
0 -1 15 962.690 33.9794 12
0 1 -15 1058.05 32.7820 13
0 -1 15 1036.67 34.9963 15
0 1 -14 13.5905 4.08323 17
0 -1 14 14.2253 3.87039 7
0 1 -14 16.3289 3.84690 13
0 -1 14 13.1062 3.93859 12
0 1 -14 14.9056 4.17936 4
0 -1 14 9.38915 3.79125 15
0 -1 14 15.1193 3.88236 9
0 1 -13 1654.45 47.8676 17
0 -1 13 1560.43 45.4676 7
0 -1 13 1665.92 47.2795 9
0 -1 13 1614.80 47.1679 12
0 1 -13 1711.48 45.7457 13
0 1 -13 1619.70 45.7826 4
0 -1 13 1588.17 47.3826 15
0 -1 12 24.4057 4.50153 15
0 -1 12 34.7375 4.61041 7
0 1 -12 32.7187 4.74995 4
0 1 -12 29.8342 4.23973 13
0 1 -12 18.6269 4.08883 17
0 -1 12 35.8352 5.07641 12
0 1 -11 255.197 11.6478 13
0 -1 11 270.789 12.7090 12
0 1 -11 289.037 13.2594 17
0 -1 11 250.829 11.6153 7
0 -1 11 267.382 12.8830 15
0 -1 10 3215.11 78.8543 12
0 1 -10 3092.03 78.9353 17
0 -1 10 3050.63 77.4542 7
0 -1 10 3105.94 78.9991 15
0 -1 9 4194.02 99.9539 12
0 1 -9 4056.06 100.173 17
0 -1 9 4045.52 100.257 15
0 -1 9 4063.93 98.8619 7
0 -1 8 69.1844 4.94241 7
0 -1 8 61.1592 4.94501 12
0 1 -8 68.2860 5.38785 17
0 -1 8 69.9017 4.35394 14
0 -1 8 77.9902 5.59524 15
0 -1 7 37.6853 3.58848 7
0 -1 7 35.4208 3.77885 15
0 1 -7 33.5581 3.62982 17
0 -1 7 41.9378 3.82503 12
0 -1 7 39.8404 3.17327 14
0 -1 6 644.163 18.4423 12
0 -1 6 599.890 14.9520 2
0 1 -6 610.307 14.7801 3
0 1 -6 599.591 14.7533 1
0 -1 6 595.339 17.7556 7
0 -1 6 607.257 18.4468 15
0 -1 6 623.642 14.7478 1
0 -1 6 600.218 16.8725 14
0 1 -6 615.954 18.5428 17
0 1 -5 8307.50 186.235 3
0 1 -5 8165.07 189.639 17
0 -1 5 8291.88 186.191 1
0 1 -5 8181.04 186.215 1
0 -1 5 8150.83 186.156 3
0 -1 5 8155.94 186.413 2
0 -1 5 8382.46 189.705 15
0 1 -5 7814.27 189.031 4
0 -1 5 8188.83 188.041 14
0 -1 5 8246.19 189.318 12
0 -1 4 141.888 5.93816 15
0 -1 4 136.496 4.12566 1
0 1 -4 147.714 6.12147 17
0 -1 4 146.137 4.15974 3
0 1 -4 136.575 5.78554 4
0 1 -4 136.499 4.17672 1
0 1 -4 132.242 4.11252 3
0 -1 4 145.375 5.81509 12
0 1 -3 871.218 24.5511 13
0 -1 3 1013.70 24.7437 12
0 1 -3 1010.82 25.1414 17
0 -1 3 996.815 23.3083 1
0 1 -3 987.941 24.8419 4
0 -1 3 997.528 25.0968 5
0 -1 3 996.805 24.9445 15
0 -1 3 990.848 23.3003 3
0 -1 2 0.35024 0.62560 3
0 -1 2 0.42444 1.05962 5
0 -1 2 1.20697 0.88200 15
0 1 -2 0.54600 0.95878 13
0 -1 2-0.90829 1.09909 10
0 -1 2 0.21504 0.60101 1
0 -1 -2 241.913 7.01576 18
0 1 2 249.376 6.60011 3
0 -1 -2 255.325 7.33969 7
0 1 2 240.861 6.59153 1
0 1 3 259.818 6.76705 1
0 1 3 264.262 6.77247 3
0 1 3 257.133 8.02822 12
0 -1 -3 272.909 8.08220 9
0 -1 -3 241.063 7.86399 7
0 1 3 200.019 7.52422 7
0 1 4 407.617 8.07365 1
0 -1 -4 378.874 7.94199 3
0 1 4 396.894 10.4294 12
0 -1 -4 374.411 7.93885 1
0 1 4 407.509 8.06998 3
0 1 4 424.511 10.4955 7
0 -1 -4 417.520 10.5155 9
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0 -1 -5 4227.17 14.3828 3
0 1 5 4144.66 28.7635 12
0 -1 -5 4092.45 14.3519 1
0 1 5 4138.82 27.9063 7
0 1 5 4174.30 14.5698 3
0 1 6 27.3756 1.27865 3
0 -1 -6 19.1737 2.67405 9
0 -1 -6 24.8445 1.39330 2
0 -1 -6 23.4003 1.20488 1
0 1 6 27.1175 1.29126 1
0 1 6 23.1031 2.68106 7
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0 -1 -7 2357.27 57.7521 9
0 1 7 2325.68 57.3763 7
0 1 7 2242.10 57.9660 12
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0 1 8 234.366 10.5563 12
0 -1 -8 253.163 10.6217 9
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0 -1 -10 4898.49 121.385 17
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0 -1 -11 169.933 9.62009 9
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0 -1 -12 616.759 21.4133 7
0 1 12 636.401 21.8255 7
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0 -1 -12 634.028 22.9966 17
0 1 12 653.792 23.2117 12
0 -1 -12 638.837 22.3193 9
0 1 12 632.493 21.9785 18
0 -1 -13 2288.02 60.4673 7
0 1 13 2209.28 60.7895 7
0 -1 -13 2246.15 59.1818 14
0 -1 -13 2369.64 62.8096 17
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0 1 13 2270.04 61.6000 9
0 -1 -13 2266.46 61.3557 9
0 1 13 2329.17 61.1784 18
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0 1 14 509.083 19.7943 7
0 -1 -14 502.166 18.3871 14
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0 -1 -14 508.209 20.1991 9
0 1 14 532.039 20.8891 9
0 -1 -14 540.033 21.5802 17
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0 -1 -15-0.90961 3.42656 17
0 1 15-2.48444 3.26486 9
0 1 15 3.75320 3.37976 7
0 -1 -15-0.69491 3.42746 4
0 -1 -15 0.60030 2.65746 14
0 1 15-1.49682 3.36972 18
0 1 16 596.568 22.9724 18
0 1 16 561.697 22.5446 7
0 -1 -16 550.906 23.9192 17
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0 1 16 589.632 24.3567 12
0 -1 -16 546.500 20.7474 14
0 1 16 581.536 23.5587 9
0 1 17 651.263 24.7765 7
0 -1 -17 602.683 25.9204 17
0 -1 -17 645.922 24.2679 4
0 -1 -17 622.945 22.5991 14
0 1 17 661.526 26.5823 12
0 -1 -17 626.899 22.6568 13
0 1 17 616.498 25.2906 9
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0 -1 -18 974.559 36.4157 17
0 1 18 976.610 34.1644 7
0 -1 -18 1012.50 32.5173 13
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-10 -8 -1 3.01395 5.81082 2
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10 5 5 83.3791 7.84205 18
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10 5 5 63.7540 6.98356 6
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10 5 1 0.60160 3.24333 16
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10 4 4 10.5676 4.73442 16
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10 4 4 9.46995 3.46999 7
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10 4 3 336.453 16.0590 16
10 4 3 356.607 19.9014 11
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-10 -4 -2 12.5230 6.86593 2
10 4 2 13.6483 4.13852 16
10 4 1 374.668 12.4920 7
10 4 1 341.812 19.7950 11
10 4 1 390.670 18.2136 18
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-10 -3 -16 30.1400 7.95941 2
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13 0 3-1.38064 6.99743 18
13 0 2 48.9419 10.0204 18
13 0 2 52.2037 8.95887 16
13 0 1 15.5960 7.91156 18
13 0 1 13.8387 6.64400 16
13 0 0 18.6673 8.19597 18
13 0 0 27.9928 7.03079 16
13 0 -1-1.45599 7.84843 18
13 0 -2 7.39360 7.29521 18
13 -1 12 29.4348 8.09271 7
13 -1 11-3.52509 7.22864 7
13 -1 8 93.9928 12.7019 16
13 -1 7 487.046 25.8199 16
13 -1 6 58.2005 10.4411 16
13 -1 6 89.9793 12.1190 18
13 -1 5 73.1608 10.9642 16
13 -1 5 63.5839 11.0046 18
13 -1 4 13.2423 8.00449 16
-13 1 -4 15.5001 7.86149 8
13 -1 4 9.97333 7.86201 18
13 -1 3 7.76470 7.74518 16
-13 1 -3-1.43609 6.57351 8
13 -1 3 10.0668 8.10510 18
13 -1 2 18.9933 7.58627 16
13 -1 2 13.0894 7.56992 18
13 -1 1 33.3835 8.35787 16
13 -1 1 38.3084 9.64673 18
13 -1 0-1.49133 7.55712 18
13 -2 11 45.6521 9.51624 7
13 -2 10 30.8186 8.23965 7
13 -2 6 132.068 14.8643 16
13 -2 5 143.705 14.7335 16
13 -2 4 71.1744 11.2529 16
-13 2 -4 117.557 12.8761 8
13 -2 3 1.37110 7.72699 16
13 -2 2 49.7045 9.69204 16
13 -2 1-1.31638 7.09586 16
13 -3 10 83.5951 10.9211 7
-13 3 -5 3.97194 6.70964 8
13 -3 3 54.8484 10.5517 16
13 -3 2 7.08965 7.09174 16
13 -3 1 6.96920 7.15709 16
14 3 4 17.3085 7.33900 18
14 3 3 51.4761 9.85973 18
14 3 2 1.27703 7.11982 18
0 0 0 0.00 0.00 0
TITL 20221130RD5_auto in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 8.932823 12.326976 18.860809 89.8757 85.6122 83.5667
ZERR 2.00 0.000098 0.000131 0.000186 0.0008 0.0008 0.0009
LATT 1
SFAC C H N O Cl Mn
UNIT 88.00 68.00 12.00 20.00 4.00 2.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
SIZE 0.07 0.10 0.15
TREF
HKLF 4
END
;
_shelx_hkl_checksum 52654
_shelx_res_file
;
TITL 20221130rd5_auto_a.res in P-1
20221130rd5_auto.res
created by SHELXL-2016/6 at 09:33:36 on 11-Mar-2024
REM Old TITL 20221130RD5_auto in P-1
REM SHELXT solution in P-1: R1 0.109, Rweak 0.005, Alpha 0.051
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C5 C65 O1 Cl2 Mn
CELL 0.71073 8.932823 12.326976 18.860809 89.8757 85.6122 83.5667
ZERR 2 0.000098 0.000131 0.000186 0.0008 0.0008 0.0009
LATT 1
SFAC C H Cl Mn N O
UNIT 88 68 4 2 12 20
L.S. 15
PLAN 5
TEMP -173
CONF
ABIN
MORE -1
BOND $H
fmap 2
acta
SHEL 10 0.74
OMIT -2 -6 2
OMIT 2 7 19
REM
REM
REM
WGHT 0.039300 0.993300
FVAR 0.72140
MN1 4 0.840710 0.200141 0.741626 11.00000 0.01649 0.01185 =
0.01116 0.00234 -0.00057 -0.00133
CL2 3 0.278664 0.739312 0.865457 11.00000 0.02027 0.01290 =
0.01747 0.00059 -0.00480 -0.00286
CL1 3 0.447733 0.272671 0.512106 11.00000 0.01966 0.01990 =
0.01669 0.00003 -0.00475 -0.00161
O2 6 1.043630 0.380923 0.197025 11.00000 0.03238 0.02148 =
0.01120 0.00337 -0.00218 0.00169
O1 6 0.611457 -0.262046 1.208441 11.00000 0.03924 0.02736 =
0.01360 0.00728 -0.00222 -0.01537
O8 6 0.134670 0.806369 0.874866 11.00000 0.02086 0.01860 =
0.02603 -0.00278 -0.00347 -0.00030
O7 6 0.327617 0.731167 0.790900 11.00000 0.03614 0.02350 =
0.01810 0.00001 -0.00028 0.00548
O9 6 0.264107 0.632227 0.894003 11.00000 0.03264 0.01669 =
0.03488 0.00917 -0.00658 -0.00615
O10 6 0.389705 0.789346 0.902297 11.00000 0.02643 0.02567 =
0.03309 -0.00327 -0.01179 -0.00755
N4 5 0.717781 0.365676 0.725656 11.00000 0.01777 0.01375 =
0.01496 0.00154 -0.00010 -0.00069
N5 5 0.904559 0.252872 0.633040 11.00000 0.01445 0.01287 =
0.01336 0.00141 -0.00193 -0.00091
N1 5 0.944582 0.276274 0.832684 11.00000 0.01649 0.01273 =
0.01510 0.00221 -0.00158 -0.00175
N2 5 0.782191 0.111268 0.839832 11.00000 0.01436 0.01256 =
0.01248 0.00062 -0.00091 -0.00112
N6 5 1.019489 0.069231 0.690557 11.00000 0.01532 0.01401 =
0.01498 0.00236 -0.00286 -0.00125
O5 6 0.386289 0.170127 0.523690 11.00000 0.03052 0.02398 =
0.05538 -0.00134 -0.00748 -0.01029
N3 5 0.681413 0.076985 0.715363 11.00000 0.01537 0.01588 =
0.01282 0.00244 -0.00250 -0.00041
O3 6 0.505697 0.277645 0.439292 11.00000 0.06139 0.03806 =
0.02237 0.00582 0.01128 0.01846
O6 6 0.330377 0.361946 0.525695 11.00000 0.04113 0.02727 =
0.04394 -0.00449 0.01111 0.00825
O4 6 0.564532 0.279219 0.558617 11.00000 0.05817 0.04341 =
0.05990 0.02056 -0.04612 -0.02587
C11 1 0.642928 0.007075 0.767327 11.00000 0.01311 0.01388 =
0.01295 0.00026 -0.00115 0.00051
C10 1 0.696681 0.028279 0.838202 11.00000 0.01288 0.01234 =
0.01270 -0.00005 -0.00055 0.00070
C6 1 0.838854 0.135352 0.901260 11.00000 0.01350 0.01178 =
0.01378 -0.00006 -0.00060 -0.00041
C5 1 0.924845 0.232045 0.898014 11.00000 0.01383 0.01168 =
0.01417 0.00152 -0.00032 -0.00035
C7 1 0.815561 0.074950 0.962561 11.00000 0.01585 0.01386 =
0.01197 0.00027 -0.00181 -0.00184
AFIX 43
H7 2 0.860232 0.092242 1.004630 11.00000 -1.20000
AFIX 0
C27 1 0.839194 0.347628 0.608166 11.00000 0.01433 0.01228 =
0.01349 0.00072 -0.00188 -0.00163
C19 1 0.642954 -0.197998 1.151642 11.00000 0.02086 0.01720 =
0.01274 0.00347 0.00116 -0.00229
C37 1 0.994951 0.338872 0.416199 11.00000 0.01702 0.01644 =
0.01267 0.00230 -0.00111 -0.00274
C12 1 0.563517 -0.080499 0.754116 11.00000 0.01652 0.01608 =
0.01567 0.00018 -0.00134 -0.00187
AFIX 43
H12 2 0.535070 -0.127319 0.791654 11.00000 -1.20000
AFIX 0
C4 1 0.977947 0.276489 0.957644 11.00000 0.01967 0.01597 =
0.01534 0.00184 -0.00263 -0.00350
AFIX 43
H4 2 0.962878 0.244320 1.003077 11.00000 -1.20000
AFIX 0
C16 1 0.696929 -0.076421 1.027292 11.00000 0.01425 0.01202 =
0.01232 0.00195 0.00030 -0.00030
C9 1 0.664665 -0.033355 0.898236 11.00000 0.01457 0.01187 =
0.01431 0.00042 -0.00103 -0.00202
AFIX 43
H9 2 0.601377 -0.090036 0.895816 11.00000 -1.20000
AFIX 0
C26 1 0.727130 0.408830 0.659779 11.00000 0.01555 0.01204 =
0.01388 0.00038 -0.00109 -0.00198
C18 1 0.721477 -0.107192 1.153885 11.00000 0.01754 0.01696 =
0.01252 0.00075 -0.00145 -0.00126
AFIX 43
H18 2 0.757195 -0.085778 1.197323 11.00000 -1.20000
AFIX 0
C8 1 0.726012 -0.011671 0.962392 11.00000 0.01305 0.01157 =
0.01248 0.00089 0.00080 0.00110
C29 1 0.967429 0.313631 0.492370 11.00000 0.01476 0.01685 =
0.01254 0.00249 -0.00086 -0.00288
C17 1 0.747667 -0.047690 1.092330 11.00000 0.01729 0.01399 =
0.01459 0.00112 -0.00194 -0.00183
AFIX 43
H17 2 0.801575 0.014272 1.094492 11.00000 -1.20000
AFIX 0
C31 1 1.000553 0.187370 0.589243 11.00000 0.01391 0.01360 =
0.01372 0.00102 -0.00175 -0.00099
C13 1 0.526252 -0.098703 0.685285 11.00000 0.01786 0.01804 =
0.01873 -0.00231 -0.00335 -0.00261
AFIX 43
H13 2 0.473910 -0.159061 0.674975 11.00000 -1.20000
AFIX 0
C25 1 0.634316 0.501156 0.641755 11.00000 0.02039 0.01439 =
0.01683 0.00219 -0.00147 0.00094
AFIX 43
H25 2 0.641606 0.529612 0.594921 11.00000 -1.20000
AFIX 0
C40 1 1.035541 0.366048 0.268765 11.00000 0.02282 0.01481 =
0.01203 0.00274 -0.00190 -0.00478
C32 1 1.058906 0.081552 0.620662 11.00000 0.01323 0.01377 =
0.01534 0.00171 -0.00285 -0.00091
C15 1 0.642231 0.059575 0.649271 11.00000 0.01922 0.02125 =
0.01365 0.00275 -0.00304 -0.00163
AFIX 43
H15 2 0.667643 0.109285 0.612925 11.00000 -1.20000
AFIX 0
C28 1 0.870299 0.381701 0.538760 11.00000 0.01751 0.01366 =
0.01416 0.00297 -0.00192 -0.00089
AFIX 43
H28 2 0.825980 0.450420 0.523158 11.00000 -1.20000
AFIX 0
C39 1 0.905287 0.415303 0.306578 11.00000 0.02064 0.01644 =
0.01752 0.00534 -0.00466 0.00012
AFIX 43
H39 2 0.830398 0.458098 0.282286 11.00000 -1.20000
AFIX 0
C2 1 1.072137 0.415510 0.883021 11.00000 0.02141 0.01365 =
0.02375 0.00334 -0.00419 -0.00464
AFIX 43
H2 2 1.122655 0.479037 0.876440 11.00000 -1.20000
AFIX 0
C30 1 1.033357 0.214841 0.519032 11.00000 0.01482 0.01703 =
0.01427 0.00086 -0.00086 0.00029
AFIX 43
H30 2 1.100492 0.166791 0.488934 11.00000 -1.20000
AFIX 0
C38 1 0.885066 0.401861 0.379510 11.00000 0.01921 0.01654 =
0.01626 0.00250 -0.00082 0.00045
AFIX 43
H38 2 0.796116 0.435527 0.404955 11.00000 -1.20000
AFIX 0
C33 1 1.142300 -0.001952 0.580149 11.00000 0.01902 0.01793 =
0.01714 0.00059 -0.00132 0.00078
AFIX 43
H33 2 1.171358 0.009268 0.531410 11.00000 -1.20000
AFIX 0
C21 1 0.616821 -0.167943 1.026451 11.00000 0.02397 0.01934 =
0.01344 0.00096 -0.00270 -0.00691
AFIX 43
H21 2 0.580120 -0.189282 0.983226 11.00000 -1.20000
AFIX 0
C42 1 1.126541 0.293296 0.377610 11.00000 0.01601 0.02075 =
0.01569 0.00329 -0.00253 -0.00051
AFIX 43
H42 2 1.203204 0.252366 0.401874 11.00000 -1.20000
AFIX 0
C24 1 0.530438 0.551124 0.693687 11.00000 0.02078 0.01605 =
0.02280 0.00147 0.00044 0.00328
AFIX 43
H24 2 0.464647 0.613768 0.682531 11.00000 -1.20000
AFIX 0
C20 1 0.590308 -0.227613 1.087295 11.00000 0.02931 0.02035 =
0.01717 0.00267 -0.00198 -0.01256
AFIX 43
H20 2 0.535822 -0.289320 1.085407 11.00000 -1.20000
AFIX 0
C41 1 1.147706 0.306499 0.304655 11.00000 0.01816 0.02108 =
0.01368 0.00133 0.00006 -0.00148
AFIX 43
H41 2 1.238156 0.275115 0.279320 11.00000 -1.20000
AFIX 0
C34 1 1.182420 -0.101654 0.611782 11.00000 0.01775 0.01547 =
0.02486 -0.00126 -0.00319 0.00173
AFIX 43
H34 2 1.238636 -0.159698 0.584944 11.00000 -1.20000
AFIX 0
C1 1 1.014891 0.366718 0.826388 11.00000 0.02038 0.01432 =
0.01813 0.00422 -0.00149 -0.00298
AFIX 43
H1 2 1.026035 0.399002 0.780781 11.00000 -1.20000
AFIX 0
C14 1 0.566468 -0.027571 0.631746 11.00000 0.01982 0.02480 =
0.01415 -0.00104 -0.00457 -0.00141
AFIX 43
H14 2 0.542599 -0.038407 0.584233 11.00000 -1.20000
AFIX 0
C36 1 1.059886 -0.027832 0.720562 11.00000 0.01712 0.01676 =
0.01841 0.00495 -0.00321 -0.00243
AFIX 43
H36 2 1.032639 -0.036698 0.769740 11.00000 -1.20000
AFIX 0
C22 1 0.619906 0.416166 0.775281 11.00000 0.02457 0.01860 =
0.01614 0.00299 0.00419 0.00011
AFIX 43
H22 2 0.616045 0.387219 0.822024 11.00000 -1.20000
AFIX 0
C23 1 0.523739 0.508793 0.761770 11.00000 0.02356 0.01830 =
0.02259 0.00013 0.00602 0.00334
AFIX 43
H23 2 0.454971 0.542401 0.798274 11.00000 -1.20000
AFIX 0
C35 1 1.139189 -0.115316 0.683226 11.00000 0.01695 0.01472 =
0.02640 0.00453 -0.00550 -0.00108
AFIX 43
H35 2 1.163471 -0.183154 0.705976 11.00000 -1.20000
AFIX 0
C3 1 1.053465 0.368838 0.949534 11.00000 0.02189 0.01689 =
0.01959 0.00023 -0.00630 -0.00495
AFIX 43
H3 2 1.092140 0.399852 0.989435 11.00000 -1.20000
AFIX 0
C44 1 0.665970 -0.236638 1.275345 11.00000 0.02937 0.02968 =
0.01268 0.00418 -0.00051 -0.00477
AFIX 137
H44A 2 0.776624 -0.242867 1.270677 11.00000 -1.50000
H44B 2 0.632577 -0.287756 1.311509 11.00000 -1.50000
H44C 2 0.625952 -0.161930 1.289560 11.00000 -1.50000
AFIX 0
C43 1 1.162901 0.318008 0.155750 11.00000 0.03098 0.03434 =
0.01373 0.00078 0.00166 0.00012
AFIX 137
H43A 2 1.151537 0.331365 0.105101 11.00000 -1.50000
H43B 2 1.158859 0.240288 0.165714 11.00000 -1.50000
H43C 2 1.260281 0.339129 0.168069 11.00000 -1.50000
AFIX 0
HKLF 4
REM 20221130rd5_auto_a.res in P-1
REM R1 = 0.0307 for 9347 Fo > 4sig(Fo) and 0.0358 for all 10630 data
REM 570 parameters refined using 0 restraints
END
WGHT 0.0393 0.9933
REM Highest difference peak 0.493, deepest hole -0.418, 1-sigma level 0.055
Q1 1 0.6182 0.2389 0.5286 11.00000 0.05 0.49
Q2 1 0.5618 0.3180 0.4541 11.00000 0.05 0.45
Q3 1 0.7058 -0.0414 0.9962 11.00000 0.05 0.42
Q4 1 0.8856 0.1827 0.8996 11.00000 0.05 0.42
Q5 1 0.6669 0.0172 0.8026 11.00000 0.05 0.41
;
_shelx_res_checksum 9413
_shelx_fab_file
;
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-11 -8 2 -0.4930 -0.0027
-11 -7 1 0.5419 0.0137
-11 -7 2 0.5735 0.0118
-11 -7 3 0.5631 0.0063
-11 -7 4 0.5014 -0.0006
-11 -6 1 -0.6837 -0.0116
-11 -6 2 -0.7053 -0.0122
-11 -6 3 -0.6750 -0.0093
-11 -6 4 -0.5943 -0.0038
-11 -6 5 -0.4732 0.0025
-11 -6 6 -0.3311 0.0074
-11 -5 1 0.7722 -0.0008
-11 -5 2 0.8089 0.0012
-11 -5 3 0.7896 0.0023
-11 -5 4 0.7202 0.0023
-11 -5 5 0.6121 0.0012
-11 -5 6 0.4814 -0.0003
-11 -5 7 0.3460 -0.0014
-11 -4 1 -0.7730 0.0102
-11 -4 2 -0.8515 0.0103
-11 -4 3 -0.8720 0.0076
-11 -4 4 -0.8381 0.0029
-11 -4 5 -0.7573 -0.0021
-11 -4 6 -0.6411 -0.0060
-11 -4 7 -0.5023 -0.0078
-11 -4 8 -0.3513 -0.0078
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-11 -3 3 0.9315 -0.0109
-11 -3 4 0.9288 -0.0057
-11 -3 5 0.8664 0.0016
-11 -3 6 0.7561 0.0081
-11 -3 7 0.6129 0.0114
-11 -3 8 0.4493 0.0106
-11 -2 1 -0.7469 0.0010
-11 -2 2 -0.9003 0.0057
-11 -2 3 -0.9806 0.0064
-11 -2 4 -0.9840 0.0034
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-11 -1 1 0.7583 -0.0005
-11 -1 2 0.9173 -0.0012
-11 -1 3 0.9939 -0.0004
-11 -1 4 0.9872 0.0013
-11 -1 5 0.9102 0.0027
-11 -1 6 0.7901 0.0029
-11 -1 7 0.6594 0.0016
-11 -1 8 0.5427 -0.0010
-11 0 1 -0.7134 0.0053
-11 0 2 -0.8610 0.0006
-11 0 3 -0.9268 -0.0036
-11 0 4 -0.9173 -0.0052
-11 0 5 -0.8509 -0.0032
-11 0 6 -0.7564 0.0015
-11 0 7 -0.6651 0.0067
-11 0 8 -0.5980 0.0100
-11 1 1 0.5945 -0.0052
-11 1 2 0.7161 0.0013
-11 1 3 0.7687 0.0066
-11 1 4 0.7710 0.0075
-11 1 5 0.7453 0.0029
-11 1 6 0.7130 -0.0054
-11 1 7 0.6900 -0.0138
-11 2 1 -0.4517 -0.0019
-11 2 2 -0.5333 -0.0053
-11 2 3 -0.5631 -0.0080
-11 2 4 -0.5756 -0.0075
-11 2 5 -0.5979 -0.0023
-11 2 6 -0.6406 0.0065
-11 3 1 0.3332 0.0064
-11 3 2 0.3739 0.0050
-11 3 3 0.3726 0.0044
-11 3 4 0.3786 0.0036
-11 3 5 0.4264 0.0013
-11 4 1 -0.2329 -0.0028
-11 4 2 -0.2548 0.0018
-11 4 3 -0.2341 0.0042
-10 -10 1 0.2742 0.0045
-10 -10 2 0.4125 0.0048
-10 -10 3 0.5917 0.0048
-10 -10 4 0.7721 0.0048
-10 -9 1 -0.2026 -0.0022
-10 -9 2 -0.3770 0.0000
-10 -9 3 -0.5795 0.0017
-10 -9 4 -0.7702 0.0019
-10 -9 5 -0.8840 0.0003
-10 -9 6 -0.8633 -0.0020
-10 -8 1 0.1080 0.0027
-10 -8 2 0.3390 -0.0008
-10 -8 3 0.5754 -0.0042
-10 -8 4 0.7757 -0.0059
-10 -8 5 0.8887 -0.0056
-10 -8 6 0.8761 -0.0040
-10 -8 7 0.7331 -0.0024
-10 -8 8 0.4924 -0.0015
-10 -7 1 -0.0708 -0.0044
-10 -7 2 -0.3553 -0.0025
-10 -7 3 -0.6178 0.0001
-10 -7 4 -0.8179 0.0026
-10 -7 5 -0.9205 0.0045
-10 -7 6 -0.9099 0.0061
-10 -7 7 -0.7967 0.0073
-10 -7 8 -0.6137 0.0082
-10 -7 9 -0.4031 0.0086
-10 -6 1 0.0800 0.0013
-10 -6 2 0.3993 0.0021
-10 -6 3 0.6730 0.0024
-10 -6 4 0.8663 0.0019
-10 -6 5 0.9590 0.0001
-10 -6 6 0.9518 -0.0029
-10 -6 7 0.8650 -0.0062
-10 -6 8 0.7284 -0.0084
-10 -6 9 0.5700 -0.0085
-10 -6 10 0.4088 -0.0061
-10 -5 1 -0.0715 0.0061
-10 -5 2 -0.4073 0.0045
-10 -5 3 -0.6847 0.0018
-10 -5 4 -0.8769 -0.0009
-10 -5 5 -0.9735 -0.0021
-10 -5 6 -0.9814 -0.0014
-10 -5 7 -0.9203 0.0005
-10 -5 8 -0.8123 0.0021
-10 -5 9 -0.6736 0.0016
-10 -5 10 -0.5131 -0.0016
-10 -5 11 -0.3379 -0.0066
-10 -4 1 0.0286 -0.0085
-10 -4 2 0.3729 -0.0091
-10 -4 3 0.6565 -0.0068
-10 -4 4 0.8584 -0.0027
-10 -4 5 0.9710 0.0014
-10 -4 6 0.9999 0.0041
-10 -4 7 0.9587 0.0050
-10 -4 8 0.8610 0.0049
-10 -4 9 0.7161 0.0053
-10 -4 10 0.5303 0.0067
-10 -4 11 0.3145 0.0090
-10 -4 12 0.0917 0.0111
-10 -3 1 0.0017 0.0017
-10 -3 2 -0.3543 0.0048
-10 -3 3 -0.6503 0.0049
-10 -3 4 -0.8651 0.0022
-10 -3 5 -0.9893 -0.0017
-10 -3 6 -1.0252 -0.0052
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10 10 0 0.1676 -0.0030
10 10 1 0.0487 -0.0006
10 10 2 -0.1267 0.0018
10 10 3 -0.3699 0.0026
10 10 4 -0.6465 0.0011
10 10 5 -0.8919 -0.0014
10 10 6 -1.0436 -0.0027
10 10 7 -1.0722 -0.0003
11 -5 0 0.0137 -0.0036
11 -5 1 -0.1581 -0.0029
11 -5 2 -0.3486 0.0031
11 -5 3 -0.5040 0.0111
11 -4 0 -0.1292 0.0066
11 -4 1 0.0552 0.0069
11 -4 2 0.2780 0.0025
11 -4 3 0.4801 -0.0048
11 -4 4 0.6207 -0.0113
11 -4 5 0.6988 -0.0136
11 -4 6 0.7468 -0.0105
11 -4 7 0.7999 -0.0038
11 -3 0 0.2128 -0.0082
11 -3 1 0.0092 -0.0090
11 -3 2 -0.2428 -0.0077
11 -3 3 -0.4889 -0.0042
11 -3 4 -0.6850 0.0003
11 -3 5 -0.8201 0.0037
11 -3 6 -0.9139 0.0046
11 -3 7 -0.9927 0.0031
11 -3 8 -1.0589 0.0002
11 -3 9 -1.0803 -0.0026
11 -2 0 -0.2926 0.0001
11 -2 1 -0.0549 0.0006
11 -2 2 0.2334 0.0026
11 -2 3 0.5261 0.0048
11 -2 4 0.7805 0.0059
11 -2 5 0.9763 0.0057
11 -2 6 1.1180 0.0046
11 -2 7 1.2193 0.0031
11 -2 8 1.2798 0.0018
11 -2 9 1.2740 0.0011
11 -2 10 1.1653 0.0017
11 -1 0 0.3943 0.0095
11 -1 1 0.1211 0.0098
11 -1 2 -0.2007 0.0061
11 -1 3 -0.5325 0.0004
11 -1 4 -0.8343 -0.0052
11 -1 5 -1.0783 -0.0089
11 -1 6 -1.2556 -0.0098
11 -1 7 -1.3688 -0.0082
11 -1 8 -1.4173 -0.0048
11 -1 9 -1.3875 -0.0009
11 -1 10 -1.2583 0.0023
11 -1 11 -1.0224 0.0036
11 0 0 -0.4873 -0.0081
11 0 1 -0.1950 -0.0080
11 0 2 0.1410 -0.0051
11 0 3 0.4882 -0.0008
11 0 4 0.8095 0.0034
11 0 5 1.0730 0.0063
11 0 6 1.2607 0.0073
11 0 7 1.3693 0.0064
11 0 8 1.4028 0.0038
11 0 9 1.3625 -0.0000
11 0 10 1.2441 -0.0041
11 0 11 1.0463 -0.0075
11 1 0 0.5269 -0.0016
11 1 1 0.2378 -0.0042
11 1 2 -0.0889 -0.0058
11 1 3 -0.4257 -0.0057
11 1 4 -0.7384 -0.0039
11 1 5 -0.9936 -0.0014
11 1 6 -1.1692 0.0005
11 1 7 -1.2610 0.0013
11 1 8 -1.2799 0.0012
11 1 9 -1.2421 0.0011
11 1 10 -1.1586 0.0016
11 1 11 -1.0324 0.0027
11 1 12 -0.8652 0.0038
11 2 0 -0.5299 0.0056
11 2 1 -0.2615 0.0111
11 2 2 0.0426 0.0130
11 2 3 0.3586 0.0101
11 2 4 0.6547 0.0037
11 2 5 0.8970 -0.0032
11 2 6 1.0615 -0.0076
11 2 7 1.1439 -0.0080
11 2 8 1.1597 -0.0048
11 2 9 1.1349 0.0000
11 2 10 1.0910 0.0044
11 2 11 1.0350 0.0070
11 2 12 0.9599 0.0083
11 3 0 0.5610 0.0013
11 3 1 0.3247 -0.0049
11 3 2 0.0468 -0.0076
11 3 3 -0.2524 -0.0055
11 3 4 -0.5425 0.0000
11 3 5 -0.7894 0.0060
11 3 6 -0.9668 0.0092
11 3 7 -1.0674 0.0080
11 3 8 -1.1050 0.0030
11 3 9 -1.1056 -0.0034
11 3 10 -1.0934 -0.0088
11 3 11 -1.0782 -0.0116
11 3 12 -1.0532 -0.0122
11 4 0 -0.6349 -0.0079
11 4 1 -0.4384 -0.0049
11 4 2 -0.1903 -0.0031
11 4 3 0.0925 -0.0031
11 4 4 0.3820 -0.0045
11 4 5 0.6450 -0.0057
11 4 6 0.8536 -0.0049
11 4 7 0.9951 -0.0018
11 4 8 1.0750 0.0026
11 4 9 1.1107 0.0061
11 4 10 1.1204 0.0070
11 4 11 1.1132 0.0047
11 5 0 0.6765 0.0031
11 5 1 0.5213 0.0052
11 5 2 0.3107 0.0065
11 5 3 0.0575 0.0067
11 5 4 -0.2156 0.0052
11 5 5 -0.4794 0.0022
11 5 6 -0.7066 -0.0017
11 5 7 -0.8800 -0.0053
11 5 8 -0.9957 -0.0069
11 5 9 -1.0592 -0.0052
11 5 10 -1.0785 0.0004
11 6 0 -0.6120 0.0079
11 6 1 -0.4915 0.0026
11 6 2 -0.3236 -0.0020
11 6 3 -0.1145 -0.0040
11 6 4 0.1203 -0.0026
11 6 5 0.3578 0.0014
11 6 6 0.5724 0.0058
11 6 7 0.7444 0.0083
11 6 8 0.8635 0.0068
11 6 9 0.9277 0.0009
11 7 0 0.4780 -0.0114
11 7 1 0.3838 -0.0062
11 7 2 0.2549 -0.0008
11 7 3 0.0882 0.0022
11 7 4 -0.1090 0.0017
11 7 5 -0.3166 -0.0017
11 7 6 -0.5074 -0.0052
11 7 7 -0.6572 -0.0059
11 7 8 -0.7522 -0.0023
11 8 0 -0.3946 0.0044
11 8 1 -0.3262 0.0009
11 8 2 -0.2282 -0.0033
11 8 3 -0.0853 -0.0056
11 8 4 0.1014 -0.0046
11 8 5 0.3090 -0.0013
12 1 0 -0.6755 -0.0008
12 1 1 -0.5722 -0.0010
12 1 2 -0.4440 -0.0014
12 1 3 -0.2944 -0.0018
12 1 4 -0.1234 -0.0020
12 2 0 0.6638 -0.0000
12 2 1 0.5669 -0.0071
12 2 2 0.4493 -0.0113
12 2 3 0.3085 -0.0107
12 2 4 0.1406 -0.0058
12 3 0 -0.7162 -0.0046
12 3 1 -0.6623 0.0050
12 3 2 -0.5751 0.0114
12 3 3 -0.4464 0.0114
12 3 4 -0.2736 0.0052
0 0 0 0.0 0.0
;
_shelx_fab_checksum 5738
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
Mn Mn1 0.84071(2) 0.20014(2) 0.74163(2) 0.01322(5) Uani d 1 . .
Cl Cl2 0.27866(3) 0.73931(2) 0.86546(2) 0.01663(7) Uani d 1 . .
Cl Cl1 0.44773(4) 0.27267(3) 0.51211(2) 0.01862(7) Uani d 1 . .
O O2 1.04363(12) 0.38092(8) 0.19702(5) 0.0220(2) Uani d 1 . .
O O1 0.61146(13) -0.26205(9) 1.20844(5) 0.0259(2) Uani d 1 . .
O O8 0.13467(11) 0.80637(8) 0.87487(5) 0.0219(2) Uani d 1 . .
O O7 0.32762(13) 0.73117(9) 0.79090(5) 0.0267(2) Uani d 1 . .
O O9 0.26411(13) 0.63223(8) 0.89400(6) 0.0276(2) Uani d 1 . .
O O10 0.38971(12) 0.78935(9) 0.90230(6) 0.0276(2) Uani d 1 . .
N N4 0.71778(12) 0.36568(9) 0.72566(6) 0.0156(2) Uani d 1 . .
N N5 0.90456(12) 0.25287(8) 0.63304(5) 0.0136(2) Uani d 1 . .
N N1 0.94458(12) 0.27627(9) 0.83268(6) 0.0147(2) Uani d 1 . .
N N2 0.78219(12) 0.11127(8) 0.83983(5) 0.01317(19) Uani d 1 . .
N N6 1.01949(12) 0.06923(9) 0.69056(6) 0.0147(2) Uani d 1 . .
O O5 0.38629(13) 0.17013(9) 0.52369(7) 0.0359(3) Uani d 1 . .
N N3 0.68141(12) 0.07699(9) 0.71536(5) 0.0147(2) Uani d 1 . .
O O3 0.50570(17) 0.27764(11) 0.43929(6) 0.0432(3) Uani d 1 . .
O O6 0.33038(15) 0.36195(10) 0.52570(7) 0.0391(3) Uani d 1 . .
O O4 0.56453(17) 0.27922(11) 0.55862(8) 0.0502(4) Uani d 1 . .
C C11 0.64293(14) 0.00707(10) 0.76733(6) 0.0135(2) Uani d 1 . .
C C10 0.69668(13) 0.02828(10) 0.83820(6) 0.0128(2) Uani d 1 . .
C C6 0.83885(13) 0.13535(10) 0.90126(6) 0.0131(2) Uani d 1 . .
C C5 0.92485(14) 0.23205(10) 0.89801(6) 0.0134(2) Uani d 1 . .
C C7 0.81556(14) 0.07495(10) 0.96256(6) 0.0138(2) Uani d 1 . .
H H7 0.860232 0.092242 1.004630 0.017 Uiso calc 1 . .
C C27 0.83919(14) 0.34763(10) 0.60817(6) 0.0133(2) Uani d 1 . .
C C19 0.64295(15) -0.19800(11) 1.15164(7) 0.0171(2) Uani d 1 . .
C C37 0.99495(14) 0.33887(10) 0.41620(6) 0.0153(2) Uani d 1 . .
C C12 0.56352(14) -0.08050(10) 0.75412(7) 0.0161(2) Uani d 1 . .
H H12 0.535070 -0.127319 0.791654 0.019 Uiso calc 1 . .
C C4 0.97795(15) 0.27649(10) 0.95764(7) 0.0168(2) Uani d 1 . .
H H4 0.962878 0.244320 1.003077 0.020 Uiso calc 1 . .
C C16 0.69693(14) -0.07642(10) 1.02729(6) 0.0130(2) Uani d 1 . .
C C9 0.66467(14) -0.03336(10) 0.89824(6) 0.0135(2) Uani d 1 . .
H H9 0.601377 -0.090036 0.895816 0.016 Uiso calc 1 . .
C C26 0.72713(14) 0.40883(10) 0.65978(6) 0.0138(2) Uani d 1 . .
C C18 0.72148(14) -0.10719(10) 1.15389(6) 0.0157(2) Uani d 1 . .
H H18 0.757195 -0.085778 1.197323 0.019 Uiso calc 1 . .
C C8 0.72601(13) -0.01167(10) 0.96239(6) 0.0126(2) Uani d 1 . .
C C29 0.96743(14) 0.31363(10) 0.49237(6) 0.0146(2) Uani d 1 . .
C C17 0.74767(14) -0.04769(10) 1.09233(6) 0.0152(2) Uani d 1 . .
H H17 0.801575 0.014272 1.094492 0.018 Uiso calc 1 . .
C C31 1.00055(14) 0.18737(10) 0.58924(6) 0.0138(2) Uani d 1 . .
C C13 0.52625(15) -0.09870(11) 0.68529(7) 0.0181(2) Uani d 1 . .
H H13 0.473910 -0.159061 0.674975 0.022 Uiso calc 1 . .
C C25 0.63432(15) 0.50116(10) 0.64175(7) 0.0174(2) Uani d 1 . .
H H25 0.641606 0.529612 0.594921 0.021 Uiso calc 1 . .
C C40 1.03554(15) 0.36605(10) 0.26877(6) 0.0163(2) Uani d 1 . .
C C32 1.05891(14) 0.08155(10) 0.62066(6) 0.0141(2) Uani d 1 . .
C C15 0.64223(15) 0.05958(11) 0.64927(7) 0.0180(2) Uani d 1 . .
H H15 0.667643 0.109285 0.612925 0.022 Uiso calc 1 . .
C C28 0.87030(14) 0.38170(10) 0.53876(6) 0.0151(2) Uani d 1 . .
H H28 0.825980 0.450420 0.523158 0.018 Uiso calc 1 . .
C C39 0.90529(15) 0.41530(11) 0.30658(7) 0.0182(2) Uani d 1 . .
H H39 0.830398 0.458098 0.282286 0.022 Uiso calc 1 . .
C C2 1.07214(15) 0.41551(11) 0.88302(7) 0.0193(3) Uani d 1 . .
H H2 1.122655 0.479037 0.876440 0.023 Uiso calc 1 . .
C C30 1.03336(14) 0.21484(10) 0.51903(7) 0.0155(2) Uani d 1 . .
H H30 1.100492 0.166791 0.488934 0.019 Uiso calc 1 . .
C C38 0.88507(15) 0.40186(11) 0.37951(7) 0.0176(2) Uani d 1 . .
H H38 0.796116 0.435527 0.404955 0.021 Uiso calc 1 . .
C C33 1.14230(15) -0.00195(11) 0.58015(7) 0.0183(2) Uani d 1 . .
H H33 1.171358 0.009268 0.531410 0.022 Uiso calc 1 . .
C C21 0.61682(16) -0.16794(11) 1.02645(7) 0.0185(2) Uani d 1 . .
H H21 0.580120 -0.189282 0.983226 0.022 Uiso calc 1 . .
C C42 1.12654(15) 0.29330(11) 0.37761(7) 0.0175(2) Uani d 1 . .
H H42 1.203204 0.252366 0.401874 0.021 Uiso calc 1 . .
C C24 0.53044(16) 0.55112(11) 0.69369(7) 0.0204(3) Uani d 1 . .
H H24 0.464647 0.613768 0.682531 0.024 Uiso calc 1 . .
C C20 0.59031(17) -0.22761(11) 1.08730(7) 0.0215(3) Uani d 1 . .
H H20 0.535822 -0.289320 1.085407 0.026 Uiso calc 1 . .
C C41 1.14771(15) 0.30650(11) 0.30466(7) 0.0178(2) Uani d 1 . .
H H41 1.238156 0.275115 0.279320 0.021 Uiso calc 1 . .
C C34 1.18242(15) -0.10165(11) 0.61178(7) 0.0196(3) Uani d 1 . .
H H34 1.238636 -0.159698 0.584944 0.023 Uiso calc 1 . .
C C1 1.01489(15) 0.36672(10) 0.82639(7) 0.0175(2) Uani d 1 . .
H H1 1.026035 0.399002 0.780781 0.021 Uiso calc 1 . .
C C14 0.56647(15) -0.02757(12) 0.63175(7) 0.0195(3) Uani d 1 . .
H H14 0.542599 -0.038407 0.584233 0.023 Uiso calc 1 . .
C C36 1.05989(15) -0.02783(11) 0.72056(7) 0.0173(2) Uani d 1 . .
H H36 1.032639 -0.036698 0.769740 0.021 Uiso calc 1 . .
C C22 0.61991(16) 0.41617(11) 0.77528(7) 0.0203(3) Uani d 1 . .
H H22 0.616045 0.387219 0.822024 0.024 Uiso calc 1 . .
C C23 0.52374(16) 0.50879(11) 0.76177(8) 0.0223(3) Uani d 1 . .
H H23 0.454971 0.542401 0.798274 0.027 Uiso calc 1 . .
C C35 1.13919(15) -0.11532(11) 0.68323(7) 0.0192(3) Uani d 1 . .
H H35 1.163471 -0.183154 0.705976 0.023 Uiso calc 1 . .
C C3 1.05346(15) 0.36884(11) 0.94953(7) 0.0190(3) Uani d 1 . .
H H3 1.092140 0.399852 0.989435 0.023 Uiso calc 1 . .
C C44 0.66597(17) -0.23664(13) 1.27535(7) 0.0239(3) Uani d 1 . .
H H44A 0.776624 -0.242867 1.270677 0.036 Uiso calc 1 . .
H H44B 0.632577 -0.287756 1.311509 0.036 Uiso calc 1 . .
H H44C 0.625952 -0.161930 1.289560 0.036 Uiso calc 1 . .
C C43 1.16290(18) 0.31801(13) 0.15575(7) 0.0268(3) Uani d 1 . .
H H43A 1.151537 0.331365 0.105101 0.040 Uiso calc 1 . .
H H43B 1.158859 0.240288 0.165714 0.040 Uiso calc 1 . .
H H43C 1.260281 0.339129 0.168069 0.040 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
Mn1 0.01649(10) 0.01185(9) 0.01116(9) -0.00133(7) -0.00057(7) 0.00234(6)
Cl2 0.02027(15) 0.01290(13) 0.01747(14) -0.00286(11) -0.00480(11) 0.00059(10)
Cl1 0.01966(15) 0.01990(15) 0.01669(14) -0.00161(11) -0.00475(11) 0.00003(11)
O2 0.0324(5) 0.0215(5) 0.0112(4) 0.0017(4) -0.0022(4) 0.0034(3)
O1 0.0392(6) 0.0274(5) 0.0136(4) -0.0154(5) -0.0022(4) 0.0073(4)
O8 0.0209(5) 0.0186(5) 0.0260(5) -0.0003(4) -0.0035(4) -0.0028(4)
O7 0.0361(6) 0.0235(5) 0.0181(5) 0.0055(4) -0.0003(4) 0.0000(4)
O9 0.0326(6) 0.0167(5) 0.0349(6) -0.0062(4) -0.0066(5) 0.0092(4)
O10 0.0264(5) 0.0257(5) 0.0331(6) -0.0076(4) -0.0118(4) -0.0033(4)
N4 0.0178(5) 0.0138(5) 0.0150(5) -0.0007(4) -0.0001(4) 0.0015(4)
N5 0.0144(5) 0.0129(5) 0.0134(5) -0.0009(4) -0.0019(4) 0.0014(4)
N1 0.0165(5) 0.0127(5) 0.0151(5) -0.0018(4) -0.0016(4) 0.0022(4)
N2 0.0144(5) 0.0126(5) 0.0125(5) -0.0011(4) -0.0009(4) 0.0006(4)
N6 0.0153(5) 0.0140(5) 0.0150(5) -0.0012(4) -0.0029(4) 0.0024(4)
O5 0.0305(6) 0.0240(6) 0.0554(8) -0.0103(5) -0.0075(5) -0.0013(5)
N3 0.0154(5) 0.0159(5) 0.0128(5) -0.0004(4) -0.0025(4) 0.0024(4)
O3 0.0614(9) 0.0381(7) 0.0224(6) 0.0185(6) 0.0113(5) 0.0058(5)
O6 0.0411(7) 0.0273(6) 0.0439(7) 0.0083(5) 0.0111(5) -0.0045(5)
O4 0.0582(9) 0.0434(8) 0.0599(9) -0.0259(7) -0.0461(7) 0.0206(6)
C11 0.0131(5) 0.0139(5) 0.0129(5) 0.0005(4) -0.0012(4) 0.0003(4)
C10 0.0129(5) 0.0123(5) 0.0127(5) 0.0007(4) -0.0006(4) -0.0001(4)
C6 0.0135(5) 0.0118(5) 0.0138(5) -0.0004(4) -0.0006(4) -0.0001(4)
C5 0.0138(5) 0.0117(5) 0.0142(5) -0.0003(4) -0.0003(4) 0.0015(4)
C7 0.0159(6) 0.0139(5) 0.0120(5) -0.0018(4) -0.0018(4) 0.0003(4)
C27 0.0143(5) 0.0123(5) 0.0135(5) -0.0016(4) -0.0019(4) 0.0007(4)
C19 0.0209(6) 0.0172(6) 0.0127(5) -0.0023(5) 0.0012(5) 0.0035(4)
C37 0.0170(6) 0.0164(6) 0.0127(5) -0.0027(5) -0.0011(4) 0.0023(4)
C12 0.0165(6) 0.0161(6) 0.0157(6) -0.0019(5) -0.0013(4) 0.0002(4)
C4 0.0197(6) 0.0160(6) 0.0153(6) -0.0035(5) -0.0026(5) 0.0018(4)
C16 0.0143(5) 0.0120(5) 0.0123(5) -0.0003(4) 0.0003(4) 0.0020(4)
C9 0.0146(5) 0.0119(5) 0.0143(5) -0.0020(4) -0.0010(4) 0.0004(4)
C26 0.0156(6) 0.0120(5) 0.0139(5) -0.0020(4) -0.0011(4) 0.0004(4)
C18 0.0175(6) 0.0170(6) 0.0125(5) -0.0013(5) -0.0014(4) 0.0008(4)
C8 0.0131(5) 0.0116(5) 0.0125(5) 0.0011(4) 0.0008(4) 0.0009(4)
C29 0.0148(5) 0.0169(6) 0.0125(5) -0.0029(4) -0.0009(4) 0.0025(4)
C17 0.0173(6) 0.0140(6) 0.0146(6) -0.0018(4) -0.0019(4) 0.0011(4)
C31 0.0139(5) 0.0136(5) 0.0137(5) -0.0010(4) -0.0017(4) 0.0010(4)
C13 0.0179(6) 0.0180(6) 0.0187(6) -0.0026(5) -0.0033(5) -0.0023(5)
C25 0.0204(6) 0.0144(6) 0.0168(6) 0.0009(5) -0.0015(5) 0.0022(4)
C40 0.0228(6) 0.0148(6) 0.0120(5) -0.0048(5) -0.0019(5) 0.0027(4)
C32 0.0132(5) 0.0138(5) 0.0153(5) -0.0009(4) -0.0029(4) 0.0017(4)
C15 0.0192(6) 0.0213(6) 0.0137(6) -0.0016(5) -0.0030(5) 0.0028(5)
C28 0.0175(6) 0.0137(5) 0.0142(5) -0.0009(4) -0.0019(4) 0.0030(4)
C39 0.0206(6) 0.0164(6) 0.0175(6) 0.0001(5) -0.0047(5) 0.0053(5)
C2 0.0214(6) 0.0137(6) 0.0238(6) -0.0046(5) -0.0042(5) 0.0033(5)
C30 0.0148(6) 0.0170(6) 0.0143(6) 0.0003(4) -0.0009(4) 0.0009(4)
C38 0.0192(6) 0.0165(6) 0.0163(6) 0.0004(5) -0.0008(5) 0.0025(5)
C33 0.0190(6) 0.0179(6) 0.0171(6) 0.0008(5) -0.0013(5) 0.0006(5)
C21 0.0240(6) 0.0193(6) 0.0134(6) -0.0069(5) -0.0027(5) 0.0010(5)
C42 0.0160(6) 0.0208(6) 0.0157(6) -0.0005(5) -0.0025(4) 0.0033(5)
C24 0.0208(6) 0.0161(6) 0.0228(6) 0.0033(5) 0.0004(5) 0.0015(5)
C20 0.0293(7) 0.0203(6) 0.0172(6) -0.0126(5) -0.0020(5) 0.0027(5)
C41 0.0182(6) 0.0211(6) 0.0137(6) -0.0015(5) 0.0001(4) 0.0013(5)
C34 0.0178(6) 0.0155(6) 0.0249(7) 0.0017(5) -0.0032(5) -0.0013(5)
C1 0.0204(6) 0.0143(6) 0.0181(6) -0.0030(5) -0.0015(5) 0.0042(5)
C14 0.0198(6) 0.0248(7) 0.0142(6) -0.0014(5) -0.0046(5) -0.0010(5)
C36 0.0171(6) 0.0168(6) 0.0184(6) -0.0024(5) -0.0032(5) 0.0049(5)
C22 0.0246(7) 0.0186(6) 0.0161(6) 0.0001(5) 0.0042(5) 0.0030(5)
C23 0.0236(7) 0.0183(6) 0.0226(7) 0.0033(5) 0.0060(5) 0.0001(5)
C35 0.0170(6) 0.0147(6) 0.0264(7) -0.0011(5) -0.0055(5) 0.0045(5)
C3 0.0219(6) 0.0169(6) 0.0196(6) -0.0049(5) -0.0063(5) 0.0002(5)
C44 0.0294(7) 0.0297(7) 0.0127(6) -0.0048(6) -0.0005(5) 0.0042(5)
C43 0.0310(8) 0.0343(8) 0.0137(6) 0.0001(6) 0.0017(5) 0.0008(5)
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'
Mn Mn 0.3368 0.7283 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0438
-2 -1 2 0.0715
-1 2 -2 0.0518
-2 1 -1 0.0496
0 -2 -1 0.0388
0 2 1 0.0358
-1 -1 2 0.0693
1 1 -2 0.0782
0 2 -1 0.0514
1 -1 -1 0.0553
1 1 1 0.0517
1 1 2 0.0431
0 0 1 0.0493
-1 -1 -1 0.0627
-1 0 -2 0.0495
0 1 -2 0.0606
0 -1 -2 0.0412
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
N4 Mn1 N1 . . 86.42(4) ?
N4 Mn1 N6 . . 143.89(4) ?
N4 Mn1 N3 . . 106.58(4) ?
N5 Mn1 N4 . . 72.05(4) ?
N5 Mn1 N1 . . 117.76(4) ?
N5 Mn1 N2 . . 167.42(4) ?
N5 Mn1 N6 . . 72.00(4) ?
N5 Mn1 N3 . . 98.94(4) ?
N1 Mn1 N6 . . 107.36(4) ?
N1 Mn1 N3 . . 143.30(4) ?
N2 Mn1 N4 . . 118.25(4) ?
N2 Mn1 N1 . . 71.82(4) ?
N2 Mn1 N6 . . 97.84(4) ?
N2 Mn1 N3 . . 71.82(4) ?
N3 Mn1 N6 . . 82.42(4) ?
O7 Cl2 O8 . . 109.56(6) ?
O7 Cl2 O10 . . 108.81(7) ?
O9 Cl2 O8 . . 109.74(6) ?
O9 Cl2 O7 . . 109.98(7) ?
O9 Cl2 O10 . . 109.41(7) ?
O10 Cl2 O8 . . 109.33(6) ?
O3 Cl1 O5 . . 108.85(8) ?
O3 Cl1 O6 . . 108.44(7) ?
O6 Cl1 O5 . . 109.88(8) ?
O4 Cl1 O5 . . 108.68(8) ?
O4 Cl1 O3 . . 110.75(10) ?
O4 Cl1 O6 . . 110.22(9) ?
C40 O2 C43 . . 117.30(11) ?
C19 O1 C44 . . 118.33(11) ?
C26 N4 Mn1 . . 117.98(8) ?
C22 N4 Mn1 . . 122.76(9) ?
C22 N4 C26 . . 118.57(11) ?
C27 N5 Mn1 . . 120.08(8) ?
C31 N5 Mn1 . . 120.43(8) ?
C31 N5 C27 . . 119.31(10) ?
C5 N1 Mn1 . . 117.79(8) ?
C1 N1 Mn1 . . 123.69(8) ?
C1 N1 C5 . . 118.35(11) ?
C10 N2 Mn1 . . 120.46(8) ?
C10 N2 C6 . . 119.11(10) ?
C6 N2 Mn1 . . 120.32(8) ?
C32 N6 Mn1 . . 116.15(8) ?
C36 N6 Mn1 . . 123.91(9) ?
C36 N6 C32 . . 118.19(11) ?
C11 N3 Mn1 . . 117.30(8) ?
C15 N3 Mn1 . . 123.53(9) ?
C15 N3 C11 . . 118.41(11) ?
N3 C11 C10 . . 115.35(11) ?
N3 C11 C12 . . 121.82(11) ?
C12 C11 C10 . . 122.80(11) ?
N2 C10 C11 . . 114.65(10) ?
N2 C10 C9 . . 121.95(11) ?
C9 C10 C11 . . 123.38(11) ?
N2 C6 C5 . . 114.61(10) ?
N2 C6 C7 . . 121.95(11) ?
C7 C6 C5 . . 123.43(11) ?
N1 C5 C6 . . 115.12(11) ?
N1 C5 C4 . . 121.87(11) ?
C4 C5 C6 . . 122.99(11) ?
C6 C7 H7 . . 120.0 ?
C6 C7 C8 . . 120.03(11) ?
C8 C7 H7 . . 120.0 ?
N5 C27 C26 . . 114.31(10) ?
N5 C27 C28 . . 122.14(11) ?
C28 C27 C26 . . 123.49(11) ?
O1 C19 C18 . . 124.66(12) ?
O1 C19 C20 . . 116.13(12) ?
C18 C19 C20 . . 119.20(11) ?
C38 C37 C29 . . 121.13(11) ?
C42 C37 C29 . . 120.39(11) ?
C42 C37 C38 . . 118.29(11) ?
C11 C12 H12 . . 120.4 ?
C11 C12 C13 . . 119.14(12) ?
C13 C12 H12 . . 120.4 ?
C5 C4 H4 . . 120.6 ?
C3 C4 C5 . . 118.74(12) ?
C3 C4 H4 . . 120.6 ?
C17 C16 C8 . . 120.96(11) ?
C17 C16 C21 . . 117.28(11) ?
C21 C16 C8 . . 121.75(11) ?
C10 C9 H9 . . 120.0 ?
C10 C9 C8 . . 119.92(11) ?
C8 C9 H9 . . 120.0 ?
N4 C26 C27 . . 114.89(11) ?
N4 C26 C25 . . 121.96(11) ?
C25 C26 C27 . . 123.11(11) ?
C19 C18 H18 . . 120.1 ?
C19 C18 C17 . . 119.77(12) ?
C17 C18 H18 . . 120.1 ?
C7 C8 C16 . . 121.30(11) ?
C9 C8 C7 . . 116.97(11) ?
C9 C8 C16 . . 121.73(11) ?
C28 C29 C37 . . 122.47(11) ?
C28 C29 C30 . . 117.88(11) ?
C30 C29 C37 . . 119.53(11) ?
C16 C17 H17 . . 119.0 ?
C18 C17 C16 . . 121.92(12) ?
C18 C17 H17 . . 119.0 ?
N5 C31 C32 . . 114.98(10) ?
N5 C31 C30 . . 121.56(11) ?
C30 C31 C32 . . 123.34(11) ?
C12 C13 H13 . . 120.4 ?
C14 C13 C12 . . 119.18(12) ?
C14 C13 H13 . . 120.4 ?
C26 C25 H25 . . 120.7 ?
C26 C25 C24 . . 118.64(12) ?
C24 C25 H25 . . 120.7 ?
O2 C40 C39 . . 116.01(11) ?
O2 C40 C41 . . 124.01(12) ?
C41 C40 C39 . . 119.98(12) ?
N6 C32 C31 . . 115.67(11) ?
N6 C32 C33 . . 121.80(11) ?
C33 C32 C31 . . 122.45(11) ?
N3 C15 H15 . . 118.5 ?
N3 C15 C14 . . 122.99(12) ?
C14 C15 H15 . . 118.5 ?
C27 C28 C29 . . 119.13(11) ?
C27 C28 H28 . . 120.4 ?
C29 C28 H28 . . 120.4 ?
C40 C39 H39 . . 120.0 ?
C38 C39 C40 . . 120.08(12) ?
C38 C39 H39 . . 120.0 ?
C1 C2 H2 . . 121.0 ?
C3 C2 H2 . . 121.0 ?
C3 C2 C1 . . 117.97(12) ?
C29 C30 H30 . . 120.0 ?
C31 C30 C29 . . 119.93(11) ?
C31 C30 H30 . . 120.0 ?
C37 C38 H38 . . 119.7 ?
C39 C38 C37 . . 120.61(12) ?
C39 C38 H38 . . 119.7 ?
C32 C33 H33 . . 120.4 ?
C34 C33 C32 . . 119.28(12) ?
C34 C33 H33 . . 120.4 ?
C16 C21 H21 . . 119.4 ?
C20 C21 C16 . . 121.23(12) ?
C20 C21 H21 . . 119.4 ?
C37 C42 H42 . . 119.3 ?
C41 C42 C37 . . 121.41(12) ?
C41 C42 H42 . . 119.3 ?
C25 C24 H24 . . 120.3 ?
C23 C24 C25 . . 119.45(12) ?
C23 C24 H24 . . 120.3 ?
C19 C20 H20 . . 119.7 ?
C21 C20 C19 . . 120.58(12) ?
C21 C20 H20 . . 119.7 ?
C40 C41 H41 . . 120.2 ?
C42 C41 C40 . . 119.56(12) ?
C42 C41 H41 . . 120.2 ?
C33 C34 H34 . . 120.5 ?
C33 C34 C35 . . 119.02(12) ?
C35 C34 H34 . . 120.5 ?
N1 C1 C2 . . 123.33(12) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C13 C14 H14 . . 120.8 ?
C15 C14 C13 . . 118.43(12) ?
C15 C14 H14 . . 120.8 ?
N6 C36 H36 . . 118.4 ?
N6 C36 C35 . . 123.19(12) ?
C35 C36 H36 . . 118.4 ?
N4 C22 H22 . . 118.5 ?
N4 C22 C23 . . 123.05(12) ?
C23 C22 H22 . . 118.5 ?
C24 C23 C22 . . 118.28(12) ?
C24 C23 H23 . . 120.9 ?
C22 C23 H23 . . 120.9 ?
C34 C35 H35 . . 120.8 ?
C36 C35 C34 . . 118.49(12) ?
C36 C35 H35 . . 120.8 ?
C4 C3 H3 . . 120.1 ?
C2 C3 C4 . . 119.72(12) ?
C2 C3 H3 . . 120.1 ?
O1 C44 H44A . . 109.5 ?
O1 C44 H44B . . 109.5 ?
O1 C44 H44C . . 109.5 ?
H44A C44 H44B . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
O2 C43 H43A . . 109.5 ?
O2 C43 H43B . . 109.5 ?
O2 C43 H43C . . 109.5 ?
H43A C43 H43B . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
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
Mn1 N4 . 2.2375(11) ?
Mn1 N5 . 2.2002(10) ?
Mn1 N1 . 2.2666(11) ?
Mn1 N2 . 2.2081(10) ?
Mn1 N6 . 2.2970(11) ?
Mn1 N3 . 2.2738(11) ?
Cl2 O8 . 1.4480(10) ?
Cl2 O7 . 1.4406(10) ?
Cl2 O9 . 1.4401(10) ?
Cl2 O10 . 1.4462(10) ?
Cl1 O5 . 1.4432(12) ?
Cl1 O3 . 1.4338(12) ?
Cl1 O6 . 1.4413(12) ?
Cl1 O4 . 1.4226(12) ?
O2 C40 . 1.3626(15) ?
O2 C43 . 1.4259(17) ?
O1 C19 . 1.3602(15) ?
O1 C44 . 1.4344(17) ?
N4 C26 . 1.3509(16) ?
N4 C22 . 1.3353(17) ?
N5 C27 . 1.3461(15) ?
N5 C31 . 1.3450(16) ?
N1 C5 . 1.3535(15) ?
N1 C1 . 1.3403(16) ?
N2 C10 . 1.3453(16) ?
N2 C6 . 1.3459(15) ?
N6 C32 . 1.3509(16) ?
N6 C36 . 1.3467(16) ?
N3 C11 . 1.3537(15) ?
N3 C15 . 1.3443(16) ?
C11 C10 . 1.4878(16) ?
C11 C12 . 1.3894(17) ?
C10 C9 . 1.3916(16) ?
C6 C5 . 1.4873(17) ?
C6 C7 . 1.3887(16) ?
C5 C4 . 1.3902(17) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.4042(17) ?
C27 C26 . 1.4845(17) ?
C27 C28 . 1.3912(16) ?
C19 C18 . 1.3883(18) ?
C19 C20 . 1.3982(18) ?
C37 C29 . 1.4773(16) ?
C37 C38 . 1.4057(17) ?
C37 C42 . 1.3964(18) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.3895(17) ?
C4 H4 . 0.9500 ?
C4 C3 . 1.3892(18) ?
C16 C8 . 1.4820(16) ?
C16 C17 . 1.3995(17) ?
C16 C21 . 1.4028(17) ?
C9 H9 . 0.9500 ?
C9 C8 . 1.4042(17) ?
C26 C25 . 1.3886(17) ?
C18 H18 . 0.9500 ?
C18 C17 . 1.3906(17) ?
C29 C28 . 1.3951(17) ?
C29 C30 . 1.4017(17) ?
C17 H17 . 0.9500 ?
C31 C32 . 1.4886(17) ?
C31 C30 . 1.3838(17) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.3888(19) ?
C25 H25 . 0.9500 ?
C25 C24 . 1.3911(18) ?
C40 C39 . 1.3956(19) ?
C40 C41 . 1.3920(18) ?
C32 C33 . 1.3939(18) ?
C15 H15 . 0.9500 ?
C15 C14 . 1.3856(19) ?
C28 H28 . 0.9500 ?
C39 H39 . 0.9500 ?
C39 C38 . 1.3856(18) ?
C2 H2 . 0.9500 ?
C2 C1 . 1.3855(19) ?
C2 C3 . 1.3852(18) ?
C30 H30 . 0.9500 ?
C38 H38 . 0.9500 ?
C33 H33 . 0.9500 ?
C33 C34 . 1.3877(18) ?
C21 H21 . 0.9500 ?
C21 C20 . 1.3812(18) ?
C42 H42 . 0.9500 ?
C42 C41 . 1.3863(17) ?
C24 H24 . 0.9500 ?
C24 C23 . 1.3846(19) ?
C20 H20 . 0.9500 ?
C41 H41 . 0.9500 ?
C34 H34 . 0.9500 ?
C34 C35 . 1.3882(19) ?
C1 H1 . 0.9500 ?
C14 H14 . 0.9500 ?
C36 H36 . 0.9500 ?
C36 C35 . 1.3844(19) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.3853(19) ?
C23 H23 . 0.9500 ?
C35 H35 . 0.9500 ?
C3 H3 . 0.9500 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
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
Mn1 N4 C26 C27 . . . . -9.44(14) ?
Mn1 N4 C26 C25 . . . . 168.29(10) ?
Mn1 N4 C22 C23 . . . . -168.08(11) ?
Mn1 N5 C27 C26 . . . . 0.53(14) ?
Mn1 N5 C27 C28 . . . . -176.72(9) ?
Mn1 N5 C31 C32 . . . . -1.14(14) ?
Mn1 N5 C31 C30 . . . . 174.88(9) ?
Mn1 N1 C5 C6 . . . . 1.48(14) ?
Mn1 N1 C5 C4 . . . . -176.77(9) ?
Mn1 N1 C1 C2 . . . . 177.01(10) ?
Mn1 N2 C10 C11 . . . . -2.43(14) ?
Mn1 N2 C10 C9 . . . . 176.36(9) ?
Mn1 N2 C6 C5 . . . . 6.85(14) ?
Mn1 N2 C6 C7 . . . . -174.19(9) ?
Mn1 N6 C32 C31 . . . . 9.74(14) ?
Mn1 N6 C32 C33 . . . . -167.10(10) ?
Mn1 N6 C36 C35 . . . . 164.11(10) ?
Mn1 N3 C11 C10 . . . . 6.67(13) ?
Mn1 N3 C11 C12 . . . . -171.06(9) ?
Mn1 N3 C15 C14 . . . . 168.71(10) ?
O2 C40 C39 C38 . . . . 178.05(12) ?
O2 C40 C41 C42 . . . . -177.99(12) ?
O1 C19 C18 C17 . . . . 179.83(12) ?
O1 C19 C20 C21 . . . . -179.83(13) ?
N4 C26 C25 C24 . . . . 1.0(2) ?
N4 C22 C23 C24 . . . . -0.4(2) ?
N5 C27 C26 N4 . . . . 5.83(16) ?
N5 C27 C26 C25 . . . . -171.86(12) ?
N5 C27 C28 C29 . . . . 2.75(19) ?
N5 C31 C32 N6 . . . . -5.90(16) ?
N5 C31 C32 C33 . . . . 170.91(12) ?
N5 C31 C30 C29 . . . . 0.84(19) ?
N1 C5 C4 C3 . . . . -0.08(19) ?
N2 C10 C9 C8 . . . . -1.93(18) ?
N2 C6 C5 N1 . . . . -5.27(16) ?
N2 C6 C5 C4 . . . . 172.95(11) ?
N2 C6 C7 C8 . . . . -2.40(18) ?
N6 C32 C33 C34 . . . . 1.90(19) ?
N6 C36 C35 C34 . . . . 1.6(2) ?
N3 C11 C10 N2 . . . . -2.91(16) ?
N3 C11 C10 C9 . . . . 178.31(11) ?
N3 C11 C12 C13 . . . . 1.86(19) ?
N3 C15 C14 C13 . . . . 1.5(2) ?
C11 N3 C15 C14 . . . . -1.06(19) ?
C11 C10 C9 C8 . . . . 176.75(11) ?
C11 C12 C13 C14 . . . . -1.37(19) ?
C10 N2 C6 C5 . . . . -176.95(10) ?
C10 N2 C6 C7 . . . . 2.01(18) ?
C10 C11 C12 C13 . . . . -175.70(11) ?
C10 C9 C8 C7 . . . . 1.49(17) ?
C10 C9 C8 C16 . . . . -178.99(11) ?
C6 N2 C10 C11 . . . . -178.63(10) ?
C6 N2 C10 C9 . . . . 0.16(18) ?
C6 C5 C4 C3 . . . . -178.19(12) ?
C6 C7 C8 C16 . . . . -178.95(11) ?
C6 C7 C8 C9 . . . . 0.58(17) ?
C5 N1 C1 C2 . . . . 1.87(19) ?
C5 C6 C7 C8 . . . . 176.47(11) ?
C5 C4 C3 C2 . . . . 1.0(2) ?
C7 C6 C5 N1 . . . . 175.78(11) ?
C7 C6 C5 C4 . . . . -5.99(19) ?
C27 N5 C31 C32 . . . . -176.28(11) ?
C27 N5 C31 C30 . . . . -0.27(18) ?
C27 C26 C25 C24 . . . . 178.49(12) ?
C19 C18 C17 C16 . . . . 0.04(19) ?
C37 C29 C28 C27 . . . . 174.07(11) ?
C37 C29 C30 C31 . . . . -175.90(11) ?
C37 C42 C41 C40 . . . . -0.2(2) ?
C12 C11 C10 N2 . . . . 174.79(11) ?
C12 C11 C10 C9 . . . . -3.98(19) ?
C12 C13 C14 C15 . . . . -0.2(2) ?
C16 C21 C20 C19 . . . . 0.0(2) ?
C26 N4 C22 C23 . . . . 2.2(2) ?
C26 C27 C28 C29 . . . . -174.25(11) ?
C26 C25 C24 C23 . . . . 0.9(2) ?
C18 C19 C20 C21 . . . . 0.5(2) ?
C8 C16 C17 C18 . . . . 179.92(11) ?
C8 C16 C21 C20 . . . . -179.95(12) ?
C29 C37 C38 C39 . . . . -173.07(12) ?
C29 C37 C42 C41 . . . . 173.18(12) ?
C17 C16 C8 C7 . . . . 5.23(18) ?
C17 C16 C8 C9 . . . . -174.26(12) ?
C17 C16 C21 C20 . . . . -0.5(2) ?
C31 N5 C27 C26 . . . . 175.70(11) ?
C31 N5 C27 C28 . . . . -1.55(18) ?
C31 C32 C33 C34 . . . . -174.73(12) ?
C25 C24 C23 C22 . . . . -1.2(2) ?
C40 C39 C38 C37 . . . . 0.1(2) ?
C32 N6 C36 C35 . . . . -0.20(19) ?
C32 C31 C30 C29 . . . . 176.52(12) ?
C32 C33 C34 C35 . . . . -0.4(2) ?
C15 N3 C11 C10 . . . . 177.08(11) ?
C15 N3 C11 C12 . . . . -0.65(18) ?
C28 C27 C26 N4 . . . . -176.96(12) ?
C28 C27 C26 C25 . . . . 5.3(2) ?
C28 C29 C30 C31 . . . . 0.36(19) ?
C39 C40 C41 C42 . . . . 2.3(2) ?
C30 C29 C28 C27 . . . . -2.07(18) ?
C30 C31 C32 N6 . . . . 178.16(12) ?
C30 C31 C32 C33 . . . . -5.02(19) ?
C38 C37 C29 C28 . . . . -27.63(19) ?
C38 C37 C29 C30 . . . . 148.45(13) ?
C38 C37 C42 C41 . . . . -1.9(2) ?
C33 C34 C35 C36 . . . . -1.2(2) ?
C21 C16 C8 C7 . . . . -175.33(12) ?
C21 C16 C8 C9 . . . . 5.17(18) ?
C21 C16 C17 C18 . . . . 0.46(19) ?
C42 C37 C29 C28 . . . . 157.44(13) ?
C42 C37 C29 C30 . . . . -26.48(18) ?
C42 C37 C38 C39 . . . . 2.0(2) ?
C20 C19 C18 C17 . . . . -0.5(2) ?
C41 C40 C39 C38 . . . . -2.2(2) ?
C1 N1 C5 C6 . . . . 176.91(11) ?
C1 N1 C5 C4 . . . . -1.34(18) ?
C1 C2 C3 C4 . . . . -0.6(2) ?
C36 N6 C32 C31 . . . . 175.27(11) ?
C36 N6 C32 C33 . . . . -1.57(18) ?
C22 N4 C26 C27 . . . . 179.77(11) ?
C22 N4 C26 C25 . . . . -2.51(19) ?
C3 C2 C1 N1 . . . . -0.9(2) ?
C44 O1 C19 C18 . . . . -1.7(2) ?
C44 O1 C19 C20 . . . . 178.59(13) ?
C43 O2 C40 C39 . . . . -170.34(12) ?
C43 O2 C40 C41 . . . . 9.96(19) ?
_cod_database_fobs_code 2312503