#------------------------------------------------------------------------------
#$Date: 2024-05-17 05:01:38 +0300 (Fri, 17 May 2024) $
#$Revision: 291899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312504.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_2312504
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 (C21 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety 'C42 H30 Mn N6 2+, 2(Cl O4 -)'
_chemical_formula_sum 'C42 H30 Cl2 Mn N6 O8'
_chemical_formula_weight 872.56
_chemical_name_systematic
;
Bis(4'-phenyl-2,2':6',2''-terpyridine)manganese(II) bis(perchlorate)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 96.8780(18)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.51026(18)
_cell_length_b 12.5149(2)
_cell_length_c 31.2962(6)
_cell_measurement_reflns_used 38088
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 34.0670
_cell_measurement_theta_min 2.6180
_cell_volume 3698.07(12)
_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(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9989
_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 0.0319
_diffrn_reflns_av_sigmaI/netI 0.0458
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 45
_diffrn_reflns_limit_l_min -48
_diffrn_reflns_number 63288
_diffrn_reflns_theta_full 30.4405
_diffrn_reflns_theta_max 28.700
_diffrn_reflns_theta_min 2.553
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.568
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.567
_exptl_crystal_description block
_exptl_crystal_F_000 1788
_exptl_crystal_size_max 0.303
_exptl_crystal_size_mid 0.106
_exptl_crystal_size_min 0.025
_refine_diff_density_max 0.434
_refine_diff_density_min -0.509
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 560
_refine_ls_number_reflns 9547
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.045
_refine_ls_R_factor_all 0.0384
_refine_ls_R_factor_gt 0.0309
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.5012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0793
_refine_ls_wR_factor_ref 0.0837
_reflns_number_gt 8250
_reflns_number_total 9547
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3044sup1.cif
_cod_data_source_block MnPhTPY
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2312504
_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 0.847
_shelx_estimated_absorpt_t_max 0.986
_shelx_hkl_file
;
0 0 4 205.920 6.54710 3
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0 0 -6 660.485 18.0012 1
0 0 7-0.25091 1.72726 3
0 0 -7 2.65066 1.67520 1
0 0 -8 23222.5 522.840 4
0 0 8 23093.9 523.996 3
0 0 -8 23358.8 524.357 1
0 0 -9 1.19777 1.75173 4
0 0 9-0.64248 2.14707 3
0 0 -9 1.38338 1.60957 1
0 0 -10 974.746 25.8512 4
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0 0 -10 958.039 27.5124 1
0 0 11-0.78280 2.36791 3
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0 0 -11 2.25778 2.23073 3
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0 0 -12 717.618 22.5774 3
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0 0 13 7.38559 3.22294 3
0 0 -13 1.54235 2.27865 1
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0 0 -13 0.54482 2.28639 3
0 0 -14 13244.7 304.618 6
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0 0 -15-0.60136 2.32056 1
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0 0 -15 3.85848 2.74909 3
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0 0 -16 48.4655 5.55087 1
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0 0 -17 0.39274 1.93908 6
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0 0 -17 1.74725 2.59170 4
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0 0 -18 427.698 14.8377 6
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0 0 21 9.07492 4.30153 1
0 0 21 0.75317 4.16061 3
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0 0 -22 4644.89 115.105 1
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0 0 -23 1.72955 3.07635 6
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0 0 23 15.3250 4.67670 1
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0 0 -25 1.08395 4.54716 1
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0 0 -26 561.706 25.6264 1
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0 0 -30 6653.59 170.619 1
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13 -6 -2 195.116 23.8495 8
-13 6 2 214.532 27.0514 4
-13 -6 2 172.512 23.0405 1
-13 6 2 176.305 23.1213 1
13 -6 -1 8.26309 12.4234 8
-13 6 1 50.6188 17.1224 4
-13 -6 1 33.4924 15.2938 1
-13 6 1 22.6674 14.3658 1
13 -6 0-17.0210 14.3866 8
-13 6 0 20.0527 16.2663 4
-13 6 0-12.3613 14.2372 1
-13 -6 0 5.06176 14.4253 1
13 -6 1 52.4434 15.5514 8
-13 6 -1 23.1419 15.1612 4
-13 6 -1 16.9672 13.2481 1
-13 -6 -1 47.1637 15.3000 1
-13 6 -2 6.53769 14.2300 4
13 -6 2-8.98434 15.7757 8
-13 6 -3-12.9220 14.5565 4
13 -6 3 15.3570 13.8396 8
-13 6 -4 137.001 22.7564 4
13 -6 4 138.115 22.7217 8
-13 6 -5 169.770 24.3376 4
13 -6 5 121.918 22.3159 8
-13 6 -6 24.7913 15.7231 4
13 -6 6 19.6637 14.5274 8
-13 6 -7 36.6296 15.6952 4
13 -6 7 20.0688 16.0575 8
-13 6 -8 48.0363 18.0131 4
-13 6 -9 5.89606 13.5039 4
-13 6 -10-5.77999 14.0661 4
-13 6 -11 36.7640 15.9619 4
-13 6 -11 22.6624 12.1002 5
-13 6 -12 797.784 46.1109 4
-13 6 -12 802.976 38.0134 5
-13 6 -13 53.5515 12.5807 5
-13 6 -14-6.24406 9.69650 5
-13 -7 9-8.52680 15.8599 2
-13 -7 8 134.738 22.1141 2
-13 -7 7 105.384 19.8553 2
13 -7 -7 94.1001 16.1484 8
-13 -7 7 89.7004 19.3360 1
-13 7 7 63.7217 17.8529 1
-13 -7 6-8.21651 13.8906 2
-13 7 6 5.44151 13.9793 2
13 -7 -6-2.23425 10.8756 8
-13 7 6-18.3173 16.2538 1
-13 -7 6-18.7996 17.5376 1
-13 -7 5 181.183 22.7648 2
-13 -7 5 166.715 22.7110 1
-13 7 5 134.176 20.5782 1
13 -7 -5 176.580 20.5574 8
-13 -7 4-5.22256 15.7864 1
-13 7 4 5.09398 14.9640 1
13 -7 -4 12.0793 12.4120 8
-13 -7 3 51.4451 17.7321 1
-13 7 3 40.0812 15.4535 1
13 -7 -3 42.5750 15.0316 8
13 -7 -2 18.1404 12.9744 8
13 -7 -1-5.35886 14.4550 8
13 -7 0 8.28539 13.2495 8
13 -7 1 242.130 26.9592 8
13 -7 2-2.93255 14.6749 8
13 -7 3 165.455 24.0245 8
13 -7 4 15.4055 14.9996 8
13 -7 5 53.6619 16.6711 8
13 -7 6 29.0373 16.7994 8
13 -8 -3 105.764 19.4188 8
13 -8 -2-4.99394 13.1537 8
13 -8 -1-5.18204 14.1396 8
13 -8 0-2.68044 14.1198 8
13 -8 1 47.1341 16.3232 8
13 -8 2 148.640 22.5554 8
13 -8 3 376.046 33.8466 8
13 -8 4 464.585 37.1893 8
13 -9 3 217.035 25.7646 8
14 0 -8 16.6789 13.9155 8
14 0 -7 2.84669 13.2478 8
14 0 -6 14.5573 12.9025 8
14 0 -5 2.97758 13.8570 8
14 0 -4 1294.49 62.5576 8
14 0 -3-6.20856 14.4471 8
14 -1 -8-8.14565 12.2360 8
14 -1 -7 13.9144 13.9284 8
14 1 -7 8.69768 15.6424 8
14 -1 -6 194.106 24.0093 8
14 1 -6 145.214 21.5801 8
14 -1 -5 110.942 20.1020 8
14 1 -5 108.894 21.4031 8
14 -1 -4 92.6655 18.8426 8
14 -1 -3 33.5663 16.4787 8
14 -1 -2 24.8993 15.3730 8
14 -2 -9 171.893 22.1684 8
14 -2 -8 15.8370 12.8512 8
14 -2 -7 16.2837 12.6352 8
14 -2 -6 33.4047 15.0357 8
14 -2 -5 11.4305 13.7102 8
14 -2 -4 362.733 32.1406 8
14 -2 -3 2.99101 13.4775 8
14 -2 -2 577.794 41.1276 8
14 -2 -1 3.12239 13.8330 8
14 -3 -10 4.79118 11.8251 8
14 -3 -9 4.95149 12.8818 8
14 -3 -8-5.11076 13.1289 8
14 -3 -7 239.393 25.6184 8
14 -3 -6 2.71126 12.4189 8
14 -3 -5 258.739 26.6323 8
14 -3 -4 28.5363 14.4856 8
14 -3 -3-11.6977 14.2355 8
14 -3 -2 11.9753 13.7157 8
14 -3 -1-3.06299 13.8018 8
14 -4 -10-2.29371 12.0826 8
14 -4 -9 209.219 23.1198 8
14 -4 -8 61.5696 16.0125 8
14 -4 -7 66.1057 16.1343 8
14 -4 -6 76.0973 17.6200 8
14 -4 -5 51.2861 16.0541 8
14 -4 -4 47.1883 17.2727 8
14 -4 -3 122.589 21.4145 8
14 -4 -2 14.6172 15.9565 8
14 -4 -1 11.9662 15.3717 8
14 -5 -9-2.26664 11.4949 8
14 -5 -8 56.4979 15.1783 8
14 -5 -7 420.321 31.7157 8
14 -5 -6 10.1083 13.7920 8
14 -5 -5 5.21781 12.5153 8
14 -5 -4 198.949 23.8263 8
14 -5 -3 310.074 29.8073 8
14 -5 -2 244.396 27.5105 8
14 -5 -1 32.1191 16.3078 8
14 -6 -5 30.0669 13.2156 8
14 -6 -4 38.8739 14.7967 8
14 -6 -3 16.0523 14.0976 8
14 -6 -2 176.240 24.0849 8
0 0 0 0.00 0.00 0
TITL 20230123RD15_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073 9.510258 12.514913 31.296240 90.0000 96.8780 90.0000
ZERR 4.00 0.000184 0.000226 0.000557 0.0000 0.0018 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O Cl Mn
UNIT 168.00 120.00 24.00 32.00 8.00 4.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
SIZE 0.03 0.11 0.30
TREF
HKLF 4
END
;
_shelx_hkl_checksum 14338
_shelx_res_file
;
TITL 20230123rd15_auto_a.res in P2(1)/c
20230123rd15_auto.res
created by SHELXL-2016/6 at 08:55:46 on 02-Feb-2024
REM Old TITL 20230123RD15_auto in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.095, Rweak 0.002, Alpha 0.026
REM 0.386 for 268 systematic absences, Orientation as input
REM Formula found by SHELXT: C2 N3 O6 Cl2 Mn
CELL 0.71073 9.510258 12.514913 31.29624 90 96.878 90
ZERR 4 0.000184 0.000226 0.000557 0 0.0018 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl Mn N O
UNIT 168 120 8 4 24 32
SADI Cl1 O3 Cl1 O3A
RIGU O3 O2 O4
SADI Cl1 O2 Cl1 O2A
SADI Cl1 O4 Cl1 O4A
RIGU O3A O2A O4A
L.S. 20
PLAN 9
SIZE 0.025 0.106 0.303
TEMP -173
CONF
MORE -1
BOND $H
fmap 2
acta
SHEL 10 0.74
REM
REM
REM
WGHT 0.038300 2.501200
FVAR 0.61401 0.62591
MN1 4 0.552172 0.665107 0.614830 11.00000 0.01269 0.01436 =
0.00917 0.00137 0.00045 -0.00060
CL2 3 0.038995 0.786955 0.515514 11.00000 0.01597 0.01960 =
0.01186 0.00258 0.00028 0.00072
CL1 3 0.767025 0.904673 0.746748 11.00000 0.02685 0.02322 =
0.01604 -0.00172 -0.00119 -0.00158
O8 6 0.030679 0.672903 0.506889 11.00000 0.02932 0.02018 =
0.02130 0.00035 0.00249 -0.00261
O7 6 -0.025395 0.809432 0.553822 11.00000 0.02270 0.03191 =
0.01893 0.00136 0.00792 0.00476
O5 6 0.185766 0.819396 0.521670 11.00000 0.01600 0.02824 =
0.01982 -0.00056 0.00245 -0.00169
N5 5 0.602493 0.631269 0.683538 11.00000 0.01334 0.01491 =
0.01134 0.00029 0.00086 0.00079
O6 6 -0.033681 0.843781 0.479352 11.00000 0.03165 0.02929 =
0.01910 0.00892 -0.00841 -0.00030
N6 5 0.368310 0.723755 0.647820 11.00000 0.01407 0.01508 =
0.01220 0.00233 0.00047 -0.00016
N2 5 0.482243 0.673887 0.545015 11.00000 0.01158 0.01329 =
0.01213 -0.00003 0.00127 0.00036
N4 5 0.777140 0.605233 0.625455 11.00000 0.01506 0.01427 =
0.01232 0.00006 0.00247 -0.00005
N1 5 0.431686 0.512778 0.594956 11.00000 0.01451 0.01440 =
0.01340 0.00149 0.00127 -0.00005
N3 5 0.636222 0.817808 0.590292 11.00000 0.01361 0.01485 =
0.01255 0.00008 0.00106 -0.00015
O1 6 0.659062 0.859297 0.716792 11.00000 0.05254 0.04800 =
0.02197 -0.00135 -0.00978 -0.02488
C10 1 0.515622 0.759981 0.522507 11.00000 0.01139 0.01262 =
0.01327 0.00039 0.00318 0.00125
C11 1 0.609711 0.838621 0.547664 11.00000 0.01125 0.01464 =
0.01286 -0.00017 0.00120 0.00185
C7 1 0.334600 0.609625 0.483539 11.00000 0.01409 0.01444 =
0.01345 -0.00130 -0.00027 0.00087
AFIX 43
H7 2 0.273413 0.555629 0.470614 11.00000 -1.20000
AFIX 0
C9 1 0.460598 0.774171 0.479753 11.00000 0.01431 0.01471 =
0.01289 0.00167 0.00202 0.00098
AFIX 43
H9 2 0.487664 0.834390 0.464158 11.00000 -1.20000
AFIX 0
C27 1 0.505484 0.650353 0.710350 11.00000 0.01357 0.01887 =
0.01236 0.00120 0.00119 0.00187
PART 1
O3 6 0.711712 0.922962 0.786541 21.00000 0.07403 0.07917 =
0.01668 -0.00854 0.01528 -0.00753
PART 0
C32 1 0.830402 0.580157 0.666316 11.00000 0.01556 0.01227 =
0.01261 0.00001 0.00222 0.00012
C37 1 0.695036 0.566696 0.817470 11.00000 0.01569 0.01499 =
0.01097 0.00064 0.00026 0.00260
C5 1 0.362728 0.509370 0.554565 11.00000 0.01304 0.01354 =
0.01268 -0.00027 0.00200 0.00147
C39 1 0.857157 0.586947 0.882763 11.00000 0.01548 0.01901 =
0.01442 -0.00249 -0.00105 0.00130
AFIX 43
H39 2 0.946484 0.609258 0.896764 11.00000 -1.20000
AFIX 0
C29 1 0.662428 0.584273 0.770542 11.00000 0.01645 0.01566 =
0.01045 0.00050 -0.00087 -0.00002
C38 1 0.827131 0.597343 0.838405 11.00000 0.01554 0.01882 =
0.01338 -0.00020 0.00210 -0.00043
AFIX 43
H38 2 0.896841 0.625481 0.822166 11.00000 -1.20000
AFIX 0
C28 1 0.531303 0.625403 0.753763 11.00000 0.01657 0.02372 =
0.01259 0.00207 0.00375 0.00397
AFIX 43
H28 2 0.459662 0.636353 0.772015 11.00000 -1.20000
AFIX 0
C31 1 0.729237 0.590990 0.698952 11.00000 0.01285 0.01281 =
0.01256 -0.00040 0.00113 0.00026
C22 1 0.254606 0.775472 0.628226 11.00000 0.01709 0.01572 =
0.01450 0.00306 -0.00113 -0.00066
AFIX 43
H22 2 0.249169 0.788010 0.598135 11.00000 -1.20000
AFIX 0
C30 1 0.763528 0.566616 0.742258 11.00000 0.01409 0.01702 =
0.01319 0.00081 -0.00033 0.00146
AFIX 43
H30 2 0.854065 0.538437 0.752509 11.00000 -1.20000
AFIX 0
C16 1 0.293500 0.717036 0.415673 11.00000 0.01689 0.01403 =
0.01127 -0.00101 0.00103 0.00294
C33 1 0.971003 0.551307 0.676872 11.00000 0.01612 0.01874 =
0.01729 0.00230 0.00138 0.00219
AFIX 43
H33 2 1.006288 0.534072 0.705735 11.00000 -1.20000
AFIX 0
C26 1 0.374992 0.705481 0.690543 11.00000 0.01380 0.01869 =
0.01398 0.00257 0.00009 0.00239
C1 1 0.407857 0.434985 0.622604 11.00000 0.01861 0.01730 =
0.01471 0.00285 0.00069 -0.00032
AFIX 43
H1 2 0.456432 0.437461 0.650936 11.00000 -1.20000
AFIX 0
C15 1 0.719342 0.885459 0.615249 11.00000 0.01583 0.01978 =
0.01499 -0.00135 0.00039 -0.00045
AFIX 43
H15 2 0.737822 0.870942 0.645190 11.00000 -1.20000
AFIX 0
C23 1 0.144784 0.811392 0.649940 11.00000 0.01406 0.01757 =
0.02034 0.00213 -0.00216 0.00115
AFIX 43
H23 2 0.065895 0.847533 0.634981 11.00000 -1.20000
AFIX 0
C40 1 0.756818 0.543980 0.906705 11.00000 0.02178 0.01863 =
0.01029 -0.00001 0.00041 0.00313
AFIX 43
H40 2 0.777778 0.535894 0.936980 11.00000 -1.20000
AFIX 0
C6 1 0.393923 0.599662 0.526072 11.00000 0.01230 0.01239 =
0.01355 0.00025 0.00241 0.00164
C12 1 0.667102 0.927300 0.529399 11.00000 0.01607 0.01717 =
0.01542 0.00237 0.00232 -0.00002
AFIX 43
H12 2 0.647298 0.940444 0.499385 11.00000 -1.20000
AFIX 0
C42 1 0.593763 0.524158 0.841673 11.00000 0.01458 0.01960 =
0.01406 0.00118 -0.00025 0.00093
AFIX 43
H42 2 0.503634 0.503029 0.827872 11.00000 -1.20000
AFIX 0
C36 1 0.864774 0.602944 0.594916 11.00000 0.02027 0.01638 =
0.01378 0.00048 0.00420 -0.00065
AFIX 43
H36 2 0.828109 0.621775 0.566335 11.00000 -1.20000
AFIX 0
C35 1 1.006013 0.574461 0.603064 11.00000 0.01936 0.01693 =
0.01999 0.00082 0.00840 0.00032
AFIX 43
H35 2 1.064774 0.573173 0.580567 11.00000 -1.20000
AFIX 0
C8 1 0.365322 0.699519 0.459802 11.00000 0.01392 0.01545 =
0.01165 -0.00024 0.00238 0.00311
C14 1 0.779169 0.975448 0.599132 11.00000 0.01557 0.01851 =
0.02114 -0.00309 0.00019 -0.00249
AFIX 43
H14 2 0.836793 1.022020 0.617733 11.00000 -1.20000
AFIX 0
C24 1 0.152284 0.793619 0.693739 11.00000 0.01668 0.02639 =
0.02101 -0.00005 0.00320 0.00561
AFIX 43
H24 2 0.079328 0.818195 0.709534 11.00000 -1.20000
AFIX 0
C34 1 1.059549 0.547931 0.644719 11.00000 0.01437 0.01941 =
0.02458 0.00176 0.00457 0.00298
AFIX 43
H34 2 1.155959 0.527595 0.651278 11.00000 -1.20000
AFIX 0
C17 1 0.154101 0.681766 0.404471 11.00000 0.01863 0.01555 =
0.01565 0.00177 0.00086 0.00028
AFIX 43
H17 2 0.105846 0.645968 0.425177 11.00000 -1.20000
AFIX 0
PART 1
O2 6 0.879025 0.829565 0.753454 21.00000 0.04300 0.06929 =
0.09801 0.01092 0.03822 0.02471
PART 0
C18 1 0.086134 0.698913 0.363216 11.00000 0.01795 0.01943 =
0.01733 -0.00141 -0.00151 0.00143
AFIX 43
H18 2 -0.007989 0.674014 0.355797 11.00000 -1.20000
AFIX 0
C41 1 0.625574 0.512912 0.886056 11.00000 0.01884 0.02060 =
0.01463 0.00277 0.00373 0.00018
AFIX 43
H41 2 0.556852 0.483697 0.902399 11.00000 -1.20000
AFIX 0
C21 1 0.360725 0.772185 0.385091 11.00000 0.01800 0.02661 =
0.01427 0.00046 0.00247 -0.00104
AFIX 43
H21 2 0.454548 0.797856 0.392359 11.00000 -1.20000
AFIX 0
C25 1 0.268786 0.739022 0.714248 11.00000 0.01958 0.03207 =
0.01362 0.00288 0.00330 0.00708
AFIX 43
H25 2 0.275578 0.724815 0.744243 11.00000 -1.20000
AFIX 0
C4 1 0.267723 0.427828 0.541521 11.00000 0.01799 0.01734 =
0.01515 -0.00055 0.00018 -0.00167
AFIX 43
H4 2 0.219498 0.427119 0.513126 11.00000 -1.20000
AFIX 0
C13 1 0.753620 0.996548 0.555359 11.00000 0.01749 0.01583 =
0.02320 0.00190 0.00354 -0.00235
AFIX 43
H13 2 0.794524 1.057186 0.543389 11.00000 -1.20000
AFIX 0
C19 1 0.154706 0.752122 0.332783 11.00000 0.02309 0.02964 =
0.01156 0.00033 -0.00106 0.00273
AFIX 43
H19 2 0.108514 0.762657 0.304466 11.00000 -1.20000
AFIX 0
C2 1 0.315087 0.350738 0.611634 11.00000 0.01984 0.01677 =
0.02006 0.00448 0.00400 -0.00130
AFIX 43
H2 2 0.300879 0.296708 0.632004 11.00000 -1.20000
AFIX 0
PART 1
O4 6 0.804321 1.005837 0.730134 21.00000 0.05300 0.03022 =
0.05244 0.01087 -0.01399 -0.01823
PART 0
C20 1 0.291103 0.789763 0.344031 11.00000 0.02555 0.03691 =
0.01235 0.00353 0.00434 -0.00219
AFIX 43
H20 2 0.337486 0.827917 0.323519 11.00000 -1.20000
AFIX 0
C3 1 0.244071 0.347348 0.570481 11.00000 0.01756 0.01603 =
0.02290 0.00005 0.00274 -0.00351
AFIX 43
H3 2 0.179972 0.290843 0.562074 11.00000 -1.20000
AFIX 0
PART 2
O3A 6 0.714951 0.947501 0.782347 -21.00000 0.02114 0.11190 =
0.07578 -0.07765 -0.00530 0.01630
O2A 6 0.877115 0.833857 0.761439 -21.00000 0.05448 0.05539 =
0.05883 -0.01640 -0.04134 0.03202
O4A 6 0.851618 0.982739 0.725994 -21.00000 0.06086 0.08117 =
0.04394 0.03028 -0.01914 -0.04718
HKLF 4
REM 20230123rd15_auto_a.res in P2(1)/c
REM R1 = 0.0309 for 8250 Fo > 4sig(Fo) and 0.0384 for all 9547 data
REM 560 parameters refined using 3 restraints
END
WGHT 0.0383 2.5013
REM Highest difference peak 0.434, deepest hole -0.509, 1-sigma level 0.058
Q1 1 0.5604 0.8008 0.5347 11.00000 0.05 0.43
Q2 1 0.4357 0.6769 0.7020 11.00000 0.05 0.42
Q3 1 0.3333 0.7062 0.4363 11.00000 0.05 0.41
Q4 1 0.7795 0.5802 0.6821 11.00000 0.05 0.40
Q5 1 0.8430 0.8228 0.7220 11.00000 0.05 0.40
Q6 1 0.6392 0.8784 0.5388 11.00000 0.05 0.40
Q7 1 0.6808 0.5722 0.7939 11.00000 0.05 0.40
Q8 1 0.4933 0.7156 0.5331 11.00000 0.05 0.37
Q9 1 0.2334 0.6849 0.4077 11.00000 0.05 0.37
;
_shelx_res_checksum 36733
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Mn Mn1 0.55217(2) 0.66511(2) 0.61483(2) 0.01214(6) Uani d 1 . .
Cl Cl2 0.03899(4) 0.78696(3) 0.51551(2) 0.01592(7) Uani d 1 . .
Cl Cl1 0.76703(4) 0.90467(3) 0.74675(2) 0.02234(8) Uani d 1 . .
O O8 0.03068(13) 0.67290(8) 0.50689(4) 0.0236(2) Uani d 1 . .
O O7 -0.02540(12) 0.80943(9) 0.55382(3) 0.0241(2) Uani d 1 . .
O O5 0.18577(11) 0.81940(9) 0.52167(3) 0.0213(2) Uani d 1 . .
N N5 0.60249(12) 0.63127(9) 0.68354(3) 0.0132(2) Uani d 1 . .
O O6 -0.03368(13) 0.84378(9) 0.47935(4) 0.0276(3) Uani d 1 . .
N N6 0.36831(12) 0.72376(9) 0.64782(4) 0.0139(2) Uani d 1 . .
N N2 0.48224(12) 0.67389(9) 0.54501(4) 0.0123(2) Uani d 1 . .
N N4 0.77714(12) 0.60523(9) 0.62545(4) 0.0138(2) Uani d 1 . .
N N1 0.43169(12) 0.51278(9) 0.59496(4) 0.0141(2) Uani d 1 . .
N N3 0.63622(12) 0.81781(9) 0.59029(4) 0.0137(2) Uani d 1 . .
O O1 0.65906(16) 0.85930(12) 0.71679(4) 0.0420(4) Uani d 1 . .
C C10 0.51562(14) 0.75998(10) 0.52251(4) 0.0123(2) Uani d 1 . .
C C11 0.60971(14) 0.83862(10) 0.54766(4) 0.0129(2) Uani d 1 . .
C C7 0.33460(14) 0.60963(11) 0.48354(4) 0.0142(2) Uani d 1 . .
H H7 0.273413 0.555629 0.470614 0.017 Uiso calc 1 . .
C C9 0.46060(14) 0.77417(11) 0.47975(4) 0.0139(2) Uani d 1 . .
H H9 0.487664 0.834390 0.464158 0.017 Uiso calc 1 . .
C C27 0.50548(15) 0.65035(11) 0.71035(4) 0.0150(3) Uani d 1 . .
O O3 0.7117(8) 0.9230(7) 0.78654(16) 0.0558(17) Uani d 0.63(3) A 1
C C32 0.83040(15) 0.58016(10) 0.66632(4) 0.0134(2) Uani d 1 . .
C C37 0.69504(15) 0.56670(11) 0.81747(4) 0.0140(2) Uani d 1 . .
C C5 0.36273(14) 0.50937(10) 0.55456(4) 0.0130(2) Uani d 1 . .
C C39 0.85716(15) 0.58695(11) 0.88276(4) 0.0165(3) Uani d 1 . .
H H39 0.946484 0.609258 0.896764 0.020 Uiso calc 1 . .
C C29 0.66243(15) 0.58427(11) 0.77054(4) 0.0144(3) Uani d 1 . .
C C38 0.82713(15) 0.59734(11) 0.83840(4) 0.0159(3) Uani d 1 . .
H H38 0.896841 0.625481 0.822166 0.019 Uiso calc 1 . .
C C28 0.53130(15) 0.62540(12) 0.75376(4) 0.0175(3) Uani d 1 . .
H H28 0.459662 0.636353 0.772015 0.021 Uiso calc 1 . .
C C31 0.72924(14) 0.59099(10) 0.69895(4) 0.0128(2) Uani d 1 . .
C C22 0.25461(15) 0.77547(11) 0.62823(4) 0.0160(3) Uani d 1 . .
H H22 0.249169 0.788010 0.598135 0.019 Uiso calc 1 . .
C C30 0.76353(15) 0.56662(11) 0.74226(4) 0.0149(3) Uani d 1 . .
H H30 0.854065 0.538437 0.752509 0.018 Uiso calc 1 . .
C C16 0.29350(15) 0.71704(10) 0.41567(4) 0.0141(2) Uani d 1 . .
C C33 0.97100(15) 0.55131(11) 0.67687(5) 0.0174(3) Uani d 1 . .
H H33 1.006288 0.534072 0.705735 0.021 Uiso calc 1 . .
C C26 0.37499(15) 0.70548(11) 0.69054(4) 0.0156(3) Uani d 1 . .
C C1 0.40786(15) 0.43499(11) 0.62260(4) 0.0170(3) Uani d 1 . .
H H1 0.456432 0.437461 0.650936 0.020 Uiso calc 1 . .
C C15 0.71934(15) 0.88546(11) 0.61525(4) 0.0170(3) Uani d 1 . .
H H15 0.737822 0.870942 0.645190 0.020 Uiso calc 1 . .
C C23 0.14478(15) 0.81139(11) 0.64994(5) 0.0177(3) Uani d 1 . .
H H23 0.065895 0.847533 0.634981 0.021 Uiso calc 1 . .
C C40 0.75682(16) 0.54398(11) 0.90670(4) 0.0170(3) Uani d 1 . .
H H40 0.777778 0.535894 0.936980 0.020 Uiso calc 1 . .
C C6 0.39392(14) 0.59966(10) 0.52607(4) 0.0127(2) Uani d 1 . .
C C12 0.66710(15) 0.92730(11) 0.52940(4) 0.0162(3) Uani d 1 . .
H H12 0.647298 0.940444 0.499385 0.019 Uiso calc 1 . .
C C42 0.59376(15) 0.52416(11) 0.84167(4) 0.0162(3) Uani d 1 . .
H H42 0.503634 0.503029 0.827872 0.019 Uiso calc 1 . .
C C36 0.86477(16) 0.60294(11) 0.59492(4) 0.0166(3) Uani d 1 . .
H H36 0.828109 0.621775 0.566335 0.020 Uiso calc 1 . .
C C35 1.00601(16) 0.57446(11) 0.60306(5) 0.0183(3) Uani d 1 . .
H H35 1.064774 0.573173 0.580567 0.022 Uiso calc 1 . .
C C8 0.36532(14) 0.69952(11) 0.45980(4) 0.0136(2) Uani d 1 . .
C C14 0.77917(16) 0.97545(11) 0.59913(5) 0.0186(3) Uani d 1 . .
H H14 0.836793 1.022020 0.617733 0.022 Uiso calc 1 . .
C C24 0.15228(16) 0.79362(12) 0.69374(5) 0.0213(3) Uani d 1 . .
H H24 0.079328 0.818195 0.709534 0.026 Uiso calc 1 . .
C C34 1.05955(16) 0.54793(12) 0.64472(5) 0.0193(3) Uani d 1 . .
H H34 1.155959 0.527595 0.651278 0.023 Uiso calc 1 . .
C C17 0.15410(16) 0.68177(11) 0.40447(4) 0.0167(3) Uani d 1 . .
H H17 0.105846 0.645968 0.425177 0.020 Uiso calc 1 . .
O O2 0.8790(7) 0.8296(7) 0.7535(3) 0.068(2) Uani d 0.63(3) A 1
C C18 0.08613(16) 0.69891(12) 0.36322(5) 0.0185(3) Uani d 1 . .
H H18 -0.007989 0.674014 0.355797 0.022 Uiso calc 1 . .
C C41 0.62557(16) 0.51291(12) 0.88606(4) 0.0179(3) Uani d 1 . .
H H41 0.556852 0.483697 0.902399 0.021 Uiso calc 1 . .
C C21 0.36073(16) 0.77218(12) 0.38509(4) 0.0196(3) Uani d 1 . .
H H21 0.454548 0.797856 0.392359 0.023 Uiso calc 1 . .
C C25 0.26879(16) 0.73902(13) 0.71425(5) 0.0217(3) Uani d 1 . .
H H25 0.275578 0.724815 0.744243 0.026 Uiso calc 1 . .
C C4 0.26772(15) 0.42783(11) 0.54152(4) 0.0170(3) Uani d 1 . .
H H4 0.219498 0.427119 0.513126 0.020 Uiso calc 1 . .
C C13 0.75362(16) 0.99655(11) 0.55536(5) 0.0187(3) Uani d 1 . .
H H13 0.794524 1.057186 0.543389 0.022 Uiso calc 1 . .
C C19 0.15471(17) 0.75212(13) 0.33278(5) 0.0217(3) Uani d 1 . .
H H19 0.108514 0.762657 0.304466 0.026 Uiso calc 1 . .
C C2 0.31509(16) 0.35074(11) 0.61163(5) 0.0188(3) Uani d 1 . .
H H2 0.300879 0.296708 0.632004 0.023 Uiso calc 1 . .
O O4 0.8043(11) 1.0058(4) 0.7301(3) 0.0469(14) Uani d 0.63(3) A 1
C C20 0.29110(18) 0.78976(14) 0.34403(5) 0.0248(3) Uani d 1 . .
H H20 0.337486 0.827917 0.323519 0.030 Uiso calc 1 . .
C C3 0.24407(16) 0.34735(11) 0.57048(5) 0.0188(3) Uani d 1 . .
H H3 0.179972 0.290843 0.562074 0.023 Uiso calc 1 . .
O O3A 0.7150(9) 0.9475(18) 0.7823(4) 0.071(4) Uani d 0.37(3) A 2
O O2A 0.8771(11) 0.8339(10) 0.7614(4) 0.060(3) Uani d 0.37(3) A 2
O O4A 0.852(2) 0.9827(19) 0.7260(5) 0.064(4) Uani d 0.37(3) A 2
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 0.01269(10) 0.01436(10) 0.00917(9) -0.00060(7) 0.00045(7) 0.00137(7)
Cl2 0.01597(16) 0.01960(16) 0.01186(14) 0.00072(11) 0.00028(11) 0.00258(11)
Cl1 0.02685(19) 0.02322(17) 0.01604(16) -0.00158(14) -0.00119(13) -0.00172(13)
O8 0.0293(6) 0.0202(5) 0.0213(5) -0.0026(4) 0.0025(4) 0.0004(4)
O7 0.0227(6) 0.0319(6) 0.0189(5) 0.0048(5) 0.0079(4) 0.0014(4)
O5 0.0160(5) 0.0282(6) 0.0198(5) -0.0017(4) 0.0025(4) -0.0006(4)
N5 0.0133(5) 0.0149(5) 0.0113(5) 0.0008(4) 0.0009(4) 0.0003(4)
O6 0.0316(7) 0.0293(6) 0.0191(5) -0.0003(5) -0.0084(5) 0.0089(4)
N6 0.0141(6) 0.0151(5) 0.0122(5) -0.0002(4) 0.0005(4) 0.0023(4)
N2 0.0116(5) 0.0133(5) 0.0121(5) 0.0004(4) 0.0013(4) 0.0000(4)
N4 0.0151(6) 0.0143(5) 0.0123(5) -0.0001(4) 0.0025(4) 0.0001(4)
N1 0.0145(6) 0.0144(5) 0.0134(5) 0.0000(4) 0.0013(4) 0.0015(4)
N3 0.0136(5) 0.0148(5) 0.0126(5) -0.0001(4) 0.0011(4) 0.0001(4)
O1 0.0525(9) 0.0480(8) 0.0220(6) -0.0249(7) -0.0098(6) -0.0014(5)
C10 0.0114(6) 0.0126(6) 0.0133(6) 0.0013(4) 0.0032(5) 0.0004(4)
C11 0.0112(6) 0.0146(6) 0.0129(6) 0.0019(5) 0.0012(5) -0.0002(5)
C7 0.0141(6) 0.0144(6) 0.0135(6) 0.0009(5) -0.0003(5) -0.0013(5)
C9 0.0143(6) 0.0147(6) 0.0129(6) 0.0010(5) 0.0020(5) 0.0017(5)
C27 0.0136(6) 0.0189(6) 0.0124(6) 0.0019(5) 0.0012(5) 0.0012(5)
O3 0.074(4) 0.079(3) 0.0167(19) -0.008(2) 0.0153(17) -0.009(2)
C32 0.0156(6) 0.0123(6) 0.0126(6) 0.0001(5) 0.0022(5) 0.0000(5)
C37 0.0157(6) 0.0150(6) 0.0110(6) 0.0026(5) 0.0003(5) 0.0006(5)
C5 0.0130(6) 0.0135(6) 0.0127(6) 0.0015(5) 0.0020(5) -0.0003(4)
C39 0.0155(7) 0.0190(6) 0.0144(6) 0.0013(5) -0.0011(5) -0.0025(5)
C29 0.0164(7) 0.0157(6) 0.0104(6) 0.0000(5) -0.0009(5) 0.0005(5)
C38 0.0155(7) 0.0188(6) 0.0134(6) -0.0004(5) 0.0021(5) -0.0002(5)
C28 0.0166(7) 0.0237(7) 0.0126(6) 0.0040(5) 0.0037(5) 0.0021(5)
C31 0.0129(6) 0.0128(6) 0.0126(6) 0.0003(5) 0.0011(5) -0.0004(4)
C22 0.0171(7) 0.0157(6) 0.0145(6) -0.0007(5) -0.0011(5) 0.0031(5)
C30 0.0141(6) 0.0170(6) 0.0132(6) 0.0015(5) -0.0003(5) 0.0008(5)
C16 0.0169(7) 0.0140(6) 0.0113(6) 0.0029(5) 0.0010(5) -0.0010(5)
C33 0.0161(7) 0.0187(6) 0.0173(6) 0.0022(5) 0.0014(5) 0.0023(5)
C26 0.0138(6) 0.0187(6) 0.0140(6) 0.0024(5) 0.0001(5) 0.0026(5)
C1 0.0186(7) 0.0173(6) 0.0147(6) -0.0003(5) 0.0007(5) 0.0029(5)
C15 0.0158(7) 0.0198(7) 0.0150(6) -0.0005(5) 0.0004(5) -0.0014(5)
C23 0.0141(7) 0.0176(6) 0.0203(7) 0.0012(5) -0.0022(5) 0.0021(5)
C40 0.0218(7) 0.0186(6) 0.0103(6) 0.0031(5) 0.0004(5) 0.0000(5)
C6 0.0123(6) 0.0124(6) 0.0136(6) 0.0016(5) 0.0024(5) 0.0003(4)
C12 0.0161(7) 0.0172(6) 0.0154(6) 0.0000(5) 0.0023(5) 0.0024(5)
C42 0.0146(7) 0.0196(6) 0.0141(6) 0.0009(5) -0.0002(5) 0.0012(5)
C36 0.0203(7) 0.0164(6) 0.0138(6) -0.0006(5) 0.0042(5) 0.0005(5)
C35 0.0194(7) 0.0169(6) 0.0200(7) 0.0003(5) 0.0084(5) 0.0008(5)
C8 0.0139(6) 0.0155(6) 0.0116(6) 0.0031(5) 0.0024(5) -0.0002(5)
C14 0.0156(7) 0.0185(7) 0.0211(7) -0.0025(5) 0.0002(5) -0.0031(5)
C24 0.0167(7) 0.0264(7) 0.0210(7) 0.0056(6) 0.0032(6) -0.0001(6)
C34 0.0144(7) 0.0194(7) 0.0246(7) 0.0030(5) 0.0046(6) 0.0018(5)
C17 0.0186(7) 0.0155(6) 0.0157(6) 0.0003(5) 0.0009(5) 0.0018(5)
O2 0.043(3) 0.069(4) 0.098(4) 0.025(3) 0.038(3) 0.011(3)
C18 0.0179(7) 0.0194(7) 0.0173(6) 0.0014(5) -0.0015(5) -0.0014(5)
C41 0.0188(7) 0.0206(7) 0.0146(6) 0.0002(5) 0.0037(5) 0.0028(5)
C21 0.0180(7) 0.0266(7) 0.0143(6) -0.0010(6) 0.0025(5) 0.0005(5)
C25 0.0196(7) 0.0321(8) 0.0136(6) 0.0071(6) 0.0033(5) 0.0029(6)
C4 0.0180(7) 0.0173(6) 0.0151(6) -0.0017(5) 0.0002(5) -0.0006(5)
C13 0.0175(7) 0.0158(6) 0.0232(7) -0.0024(5) 0.0035(6) 0.0019(5)
C19 0.0231(8) 0.0296(8) 0.0116(6) 0.0027(6) -0.0011(5) 0.0003(5)
C2 0.0198(7) 0.0168(6) 0.0201(7) -0.0013(5) 0.0040(5) 0.0045(5)
O4 0.053(3) 0.0302(18) 0.052(2) -0.0182(17) -0.014(2) 0.0109(14)
C20 0.0255(8) 0.0369(9) 0.0124(6) -0.0022(6) 0.0043(6) 0.0035(6)
C3 0.0176(7) 0.0160(6) 0.0229(7) -0.0035(5) 0.0027(6) 0.0001(5)
O3A 0.021(3) 0.112(8) 0.076(7) 0.016(3) -0.005(3) -0.078(6)
O2A 0.054(6) 0.055(5) 0.059(4) 0.032(4) -0.041(5) -0.016(3)
O4A 0.061(7) 0.081(8) 0.044(4) -0.047(6) -0.019(4) 0.030(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 0 -1 0.1392
-1 0 0 0.1467
0 1 -2 0.0219
0 -1 2 0.0036
0 -10 -35 0.0530
0 10 35 0.0530
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
N5 Mn1 N2 . . 170.51(4) ?
N5 Mn1 N3 . . 117.17(4) ?
N2 Mn1 N3 . . 72.32(4) ?
N5 Mn1 N4 . . 72.45(4) ?
N2 Mn1 N4 . . 109.30(4) ?
N3 Mn1 N4 . . 87.87(4) ?
N5 Mn1 N6 . . 72.76(4) ?
N2 Mn1 N6 . . 106.16(4) ?
N3 Mn1 N6 . . 101.95(4) ?
N4 Mn1 N6 . . 144.53(4) ?
N5 Mn1 N1 . . 98.65(4) ?
N2 Mn1 N1 . . 71.87(4) ?
N3 Mn1 N1 . . 144.10(4) ?
N4 Mn1 N1 . . 101.55(4) ?
N6 Mn1 N1 . . 90.29(4) ?
O7 Cl2 O6 . . 110.25(7) ?
O7 Cl2 O5 . . 109.58(7) ?
O6 Cl2 O5 . . 109.33(7) ?
O7 Cl2 O8 . . 109.14(7) ?
O6 Cl2 O8 . . 109.18(7) ?
O5 Cl2 O8 . . 109.34(7) ?
O3A Cl1 O2A . . 107.8(7) ?
O3A Cl1 O1 . . 112.7(5) ?
O2A Cl1 O1 . . 114.5(5) ?
O2 Cl1 O1 . . 107.6(4) ?
O2 Cl1 O3 . . 109.0(4) ?
O1 Cl1 O3 . . 109.1(3) ?
O2 Cl1 O4 . . 115.2(5) ?
O1 Cl1 O4 . . 107.7(3) ?
O3 Cl1 O4 . . 108.0(4) ?
O3A Cl1 O4A . . 111.6(8) ?
O2A Cl1 O4A . . 97.9(10) ?
O1 Cl1 O4A . . 111.4(5) ?
C27 N5 C31 . . 119.85(11) ?
C27 N5 Mn1 . . 119.65(9) ?
C31 N5 Mn1 . . 120.50(9) ?
C22 N6 C26 . . 118.25(12) ?
C22 N6 Mn1 . . 124.96(9) ?
C26 N6 Mn1 . . 116.79(9) ?
C6 N2 C10 . . 119.83(11) ?
C6 N2 Mn1 . . 120.06(9) ?
C10 N2 Mn1 . . 119.70(9) ?
C36 N4 C32 . . 118.27(12) ?
C36 N4 Mn1 . . 124.18(9) ?
C32 N4 Mn1 . . 117.22(9) ?
C1 N1 C5 . . 118.68(12) ?
C1 N1 Mn1 . . 123.48(9) ?
C5 N1 Mn1 . . 117.01(9) ?
C15 N3 C11 . . 118.64(12) ?
C15 N3 Mn1 . . 123.18(9) ?
C11 N3 Mn1 . . 118.02(9) ?
N2 C10 C9 . . 121.43(12) ?
N2 C10 C11 . . 114.62(11) ?
C9 C10 C11 . . 123.91(12) ?
N3 C11 C12 . . 121.56(12) ?
N3 C11 C10 . . 115.03(11) ?
C12 C11 C10 . . 123.42(12) ?
C6 C7 C8 . . 119.68(12) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C10 C9 C8 . . 119.67(12) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
N5 C27 C28 . . 121.24(13) ?
N5 C27 C26 . . 115.07(12) ?
C28 C27 C26 . . 123.59(13) ?
N4 C32 C33 . . 121.75(12) ?
N4 C32 C31 . . 115.25(12) ?
C33 C32 C31 . . 122.93(12) ?
C38 C37 C42 . . 119.23(12) ?
C38 C37 C29 . . 119.57(12) ?
C42 C37 C29 . . 121.15(12) ?
N1 C5 C4 . . 121.48(12) ?
N1 C5 C6 . . 115.21(12) ?
C4 C5 C6 . . 123.30(12) ?
C38 C39 C40 . . 120.17(13) ?
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C28 C29 C30 . . 118.14(12) ?
C28 C29 C37 . . 120.05(12) ?
C30 C29 C37 . . 121.70(12) ?
C39 C38 C37 . . 120.52(13) ?
C39 C38 H38 . . 119.7 ?
C37 C38 H38 . . 119.7 ?
C27 C28 C29 . . 119.88(13) ?
C27 C28 H28 . . 120.1 ?
C29 C28 H28 . . 120.1 ?
N5 C31 C30 . . 121.94(12) ?
N5 C31 C32 . . 114.42(11) ?
C30 C31 C32 . . 123.57(12) ?
N6 C22 C23 . . 122.99(13) ?
N6 C22 H22 . . 118.5 ?
C23 C22 H22 . . 118.5 ?
C31 C30 C29 . . 118.90(12) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
C21 C16 C17 . . 118.78(13) ?
C21 C16 C8 . . 120.96(13) ?
C17 C16 C8 . . 120.21(12) ?
C32 C33 C34 . . 119.13(13) ?
C32 C33 H33 . . 120.4 ?
C34 C33 H33 . . 120.4 ?
N6 C26 C25 . . 121.81(13) ?
N6 C26 C27 . . 115.39(12) ?
C25 C26 C27 . . 122.77(12) ?
N1 C1 C2 . . 122.87(13) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
N3 C15 C14 . . 122.69(13) ?
N3 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
C24 C23 C22 . . 118.76(13) ?
C24 C23 H23 . . 120.6 ?
C22 C23 H23 . . 120.6 ?
C39 C40 C41 . . 119.58(13) ?
C39 C40 H40 . . 120.2 ?
C41 C40 H40 . . 120.2 ?
N2 C6 C7 . . 121.51(12) ?
N2 C6 C5 . . 114.79(11) ?
C7 C6 C5 . . 123.68(12) ?
C13 C12 C11 . . 119.48(13) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C41 C42 C37 . . 119.78(13) ?
C41 C42 H42 . . 120.1 ?
C37 C42 H42 . . 120.1 ?
N4 C36 C35 . . 123.12(13) ?
N4 C36 H36 . . 118.4 ?
C35 C36 H36 . . 118.4 ?
C34 C35 C36 . . 118.40(13) ?
C34 C35 H35 . . 120.8 ?
C36 C35 H35 . . 120.8 ?
C9 C8 C7 . . 117.82(12) ?
C9 C8 C16 . . 121.33(12) ?
C7 C8 C16 . . 120.79(12) ?
C15 C14 C13 . . 118.92(13) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C23 C24 C25 . . 118.70(14) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
C35 C34 C33 . . 119.31(14) ?
C35 C34 H34 . . 120.3 ?
C33 C34 H34 . . 120.3 ?
C18 C17 C16 . . 120.31(13) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C19 C18 C17 . . 120.49(14) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C40 C41 C42 . . 120.72(13) ?
C40 C41 H41 . . 119.6 ?
C42 C41 H41 . . 119.6 ?
C20 C21 C16 . . 120.36(14) ?
C20 C21 H21 . . 119.8 ?
C16 C21 H21 . . 119.8 ?
C26 C25 C24 . . 119.49(13) ?
C26 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
C3 C4 C5 . . 119.33(13) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C14 C13 C12 . . 118.70(13) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C20 C19 C18 . . 119.45(13) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C3 C2 C1 . . 118.56(13) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C19 C20 C21 . . 120.58(14) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C2 C3 C4 . . 119.08(13) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
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 N5 . 2.1876(11) ?
Mn1 N2 . 2.2091(11) ?
Mn1 N3 . 2.2423(12) ?
Mn1 N4 . 2.2537(12) ?
Mn1 N6 . 2.2571(12) ?
Mn1 N1 . 2.2723(12) ?
Cl2 O7 . 1.4378(11) ?
Cl2 O6 . 1.4412(11) ?
Cl2 O5 . 1.4443(11) ?
Cl2 O8 . 1.4530(11) ?
Cl1 O3A . 1.381(8) ?
Cl1 O2A . 1.406(8) ?
Cl1 O2 . 1.417(6) ?
Cl1 O1 . 1.4231(13) ?
Cl1 O3 . 1.427(5) ?
Cl1 O4 . 1.429(6) ?
Cl1 O4A . 1.466(9) ?
N5 C27 . 1.3408(18) ?
N5 C31 . 1.3418(17) ?
N6 C22 . 1.3437(18) ?
N6 C26 . 1.3504(17) ?
N2 C6 . 1.3419(17) ?
N2 C10 . 1.3459(17) ?
N4 C36 . 1.3415(18) ?
N4 C32 . 1.3547(17) ?
N1 C1 . 1.3397(18) ?
N1 C5 . 1.3532(17) ?
N3 C15 . 1.3431(18) ?
N3 C11 . 1.3530(17) ?
C10 C9 . 1.3885(18) ?
C10 C11 . 1.4901(18) ?
C11 C12 . 1.3896(19) ?
C7 C6 . 1.3877(18) ?
C7 C8 . 1.3982(19) ?
C7 H7 . 0.9500 ?
C9 C8 . 1.3958(19) ?
C9 H9 . 0.9500 ?
C27 C28 . 1.3870(18) ?
C27 C26 . 1.4887(19) ?
C32 C33 . 1.3862(19) ?
C32 C31 . 1.4909(18) ?
C37 C38 . 1.3991(19) ?
C37 C42 . 1.400(2) ?
C37 C29 . 1.4807(18) ?
C5 C4 . 1.3914(19) ?
C5 C6 . 1.4911(18) ?
C39 C38 . 1.3895(19) ?
C39 C40 . 1.390(2) ?
C39 H39 . 0.9500 ?
C29 C28 . 1.3925(19) ?
C29 C30 . 1.4003(19) ?
C38 H38 . 0.9500 ?
C28 H28 . 0.9500 ?
C31 C30 . 1.3894(18) ?
C22 C23 . 1.387(2) ?
C22 H22 . 0.9500 ?
C30 H30 . 0.9500 ?
C16 C21 . 1.396(2) ?
C16 C17 . 1.401(2) ?
C16 C8 . 1.4819(18) ?
C33 C34 . 1.388(2) ?
C33 H33 . 0.9500 ?
C26 C25 . 1.388(2) ?
C1 C2 . 1.391(2) ?
C1 H1 . 0.9500 ?
C15 C14 . 1.384(2) ?
C15 H15 . 0.9500 ?
C23 C24 . 1.382(2) ?
C23 H23 . 0.9500 ?
C40 C41 . 1.391(2) ?
C40 H40 . 0.9500 ?
C12 C13 . 1.389(2) ?
C12 H12 . 0.9500 ?
C42 C41 . 1.3929(19) ?
C42 H42 . 0.9500 ?
C36 C35 . 1.384(2) ?
C36 H36 . 0.9500 ?
C35 C34 . 1.382(2) ?
C35 H35 . 0.9500 ?
C14 C13 . 1.388(2) ?
C14 H14 . 0.9500 ?
C24 C25 . 1.391(2) ?
C24 H24 . 0.9500 ?
C34 H34 . 0.9500 ?
C17 C18 . 1.3896(19) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.387(2) ?
C18 H18 . 0.9500 ?
C41 H41 . 0.9500 ?
C21 C20 . 1.391(2) ?
C21 H21 . 0.9500 ?
C25 H25 . 0.9500 ?
C4 C3 . 1.391(2) ?
C4 H4 . 0.9500 ?
C13 H13 . 0.9500 ?
C19 C20 . 1.385(2) ?
C19 H19 . 0.9500 ?
C2 C3 . 1.381(2) ?
C2 H2 . 0.9500 ?
C20 H20 . 0.9500 ?
C3 H3 . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N2 C10 C9 . . . . -0.04(19) ?
Mn1 N2 C10 C9 . . . . -172.69(10) ?
C6 N2 C10 C11 . . . . 177.57(12) ?
Mn1 N2 C10 C11 . . . . 4.92(15) ?
C15 N3 C11 C12 . . . . 0.5(2) ?
Mn1 N3 C11 C12 . . . . -175.00(10) ?
C15 N3 C11 C10 . . . . -179.51(12) ?
Mn1 N3 C11 C10 . . . . 5.02(15) ?
N2 C10 C11 N3 . . . . -6.41(17) ?
C9 C10 C11 N3 . . . . 171.12(12) ?
N2 C10 C11 C12 . . . . 173.61(13) ?
C9 C10 C11 C12 . . . . -8.9(2) ?
N2 C10 C9 C8 . . . . 1.9(2) ?
C11 C10 C9 C8 . . . . -175.48(12) ?
C31 N5 C27 C28 . . . . -2.5(2) ?
Mn1 N5 C27 C28 . . . . 177.06(11) ?
C31 N5 C27 C26 . . . . 173.85(12) ?
Mn1 N5 C27 C26 . . . . -6.57(16) ?
C36 N4 C32 C33 . . . . -0.84(19) ?
Mn1 N4 C32 C33 . . . . -174.46(10) ?
C36 N4 C32 C31 . . . . 176.34(12) ?
Mn1 N4 C32 C31 . . . . 2.72(15) ?
C1 N1 C5 C4 . . . . 0.5(2) ?
Mn1 N1 C5 C4 . . . . -169.42(10) ?
C1 N1 C5 C6 . . . . 179.25(12) ?
Mn1 N1 C5 C6 . . . . 9.31(15) ?
C38 C37 C29 C28 . . . . -136.00(14) ?
C42 C37 C29 C28 . . . . 41.19(19) ?
C38 C37 C29 C30 . . . . 40.11(19) ?
C42 C37 C29 C30 . . . . -142.71(14) ?
C40 C39 C38 C37 . . . . 1.2(2) ?
C42 C37 C38 C39 . . . . -0.8(2) ?
C29 C37 C38 C39 . . . . 176.49(13) ?
N5 C27 C28 C29 . . . . 3.0(2) ?
C26 C27 C28 C29 . . . . -173.07(13) ?
C30 C29 C28 C27 . . . . -1.8(2) ?
C37 C29 C28 C27 . . . . 174.48(13) ?
C27 N5 C31 C30 . . . . 0.9(2) ?
Mn1 N5 C31 C30 . . . . -178.69(10) ?
C27 N5 C31 C32 . . . . -176.25(12) ?
Mn1 N5 C31 C32 . . . . 4.17(15) ?
N4 C32 C31 N5 . . . . -4.42(17) ?
C33 C32 C31 N5 . . . . 172.73(13) ?
N4 C32 C31 C30 . . . . 178.50(12) ?
C33 C32 C31 C30 . . . . -4.4(2) ?
C26 N6 C22 C23 . . . . 0.5(2) ?
Mn1 N6 C22 C23 . . . . -179.10(10) ?
N5 C31 C30 C29 . . . . 0.3(2) ?
C32 C31 C30 C29 . . . . 177.14(12) ?
C28 C29 C30 C31 . . . . 0.2(2) ?
C37 C29 C30 C31 . . . . -175.98(12) ?
N4 C32 C33 C34 . . . . -0.1(2) ?
C31 C32 C33 C34 . . . . -177.02(13) ?
C22 N6 C26 C25 . . . . -0.3(2) ?
Mn1 N6 C26 C25 . . . . 179.27(12) ?
C22 N6 C26 C27 . . . . -178.49(12) ?
Mn1 N6 C26 C27 . . . . 1.11(16) ?
N5 C27 C26 N6 . . . . 3.41(18) ?
C28 C27 C26 N6 . . . . 179.68(13) ?
N5 C27 C26 C25 . . . . -174.73(14) ?
C28 C27 C26 C25 . . . . 1.5(2) ?
C5 N1 C1 C2 . . . . -0.1(2) ?
Mn1 N1 C1 C2 . . . . 169.18(11) ?
C11 N3 C15 C14 . . . . -0.1(2) ?
Mn1 N3 C15 C14 . . . . 175.09(11) ?
N6 C22 C23 C24 . . . . 0.2(2) ?
C38 C39 C40 C41 . . . . -0.9(2) ?
C10 N2 C6 C7 . . . . -0.4(2) ?
Mn1 N2 C6 C7 . . . . 172.17(10) ?
C10 N2 C6 C5 . . . . -178.75(11) ?
Mn1 N2 C6 C5 . . . . -6.13(15) ?
C8 C7 C6 N2 . . . . -0.9(2) ?
C8 C7 C6 C5 . . . . 177.22(12) ?
N1 C5 C6 N2 . . . . -2.35(17) ?
C4 C5 C6 N2 . . . . 176.36(13) ?
N1 C5 C6 C7 . . . . 179.39(12) ?
C4 C5 C6 C7 . . . . -1.9(2) ?
N3 C11 C12 C13 . . . . -0.1(2) ?
C10 C11 C12 C13 . . . . 179.88(13) ?
C38 C37 C42 C41 . . . . 0.0(2) ?
C29 C37 C42 C41 . . . . -177.20(13) ?
C32 N4 C36 C35 . . . . 1.1(2) ?
Mn1 N4 C36 C35 . . . . 174.29(10) ?
N4 C36 C35 C34 . . . . -0.5(2) ?
C10 C9 C8 C7 . . . . -3.2(2) ?
C10 C9 C8 C16 . . . . 173.95(12) ?
C6 C7 C8 C9 . . . . 2.7(2) ?
C6 C7 C8 C16 . . . . -174.43(12) ?
C21 C16 C8 C9 . . . . 32.5(2) ?
C17 C16 C8 C9 . . . . -145.05(14) ?
C21 C16 C8 C7 . . . . -150.48(14) ?
C17 C16 C8 C7 . . . . 31.98(19) ?
N3 C15 C14 C13 . . . . -0.6(2) ?
C22 C23 C24 C25 . . . . -0.9(2) ?
C36 C35 C34 C33 . . . . -0.4(2) ?
C32 C33 C34 C35 . . . . 0.7(2) ?
C21 C16 C17 C18 . . . . 1.9(2) ?
C8 C16 C17 C18 . . . . 179.45(13) ?
C16 C17 C18 C19 . . . . -0.7(2) ?
C39 C40 C41 C42 . . . . 0.1(2) ?
C37 C42 C41 C40 . . . . 0.3(2) ?
C17 C16 C21 C20 . . . . -1.2(2) ?
C8 C16 C21 C20 . . . . -178.81(14) ?
N6 C26 C25 C24 . . . . -0.4(2) ?
C27 C26 C25 C24 . . . . 177.60(14) ?
C23 C24 C25 C26 . . . . 1.0(2) ?
N1 C5 C4 C3 . . . . -0.7(2) ?
C6 C5 C4 C3 . . . . -179.30(13) ?
C15 C14 C13 C12 . . . . 0.9(2) ?
C11 C12 C13 C14 . . . . -0.6(2) ?
C17 C18 C19 C20 . . . . -1.1(2) ?
N1 C1 C2 C3 . . . . -0.2(2) ?
C18 C19 C20 C21 . . . . 1.7(2) ?
C16 C21 C20 C19 . . . . -0.5(2) ?
C1 C2 C3 C4 . . . . 0.1(2) ?
C5 C4 C3 C2 . . . . 0.4(2) ?
_cod_database_fobs_code 2312504