#------------------------------------------------------------------------------
#$Date: 2021-09-29 05:18:25 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243927.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_2243927
loop_
_publ_author_name
'Frey, Steven T.'
'Ballot, Jasper G.'
'Hands, Allison'
'Cirka, Haley A.'
'Rinaolo, Katheryn C.'
'Phalkun, Nich N.'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
_publ_section_title
;
Geometrical variations of two manganese(II) complexes with closely
related quinoline-based tripodal ligands
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021009786
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac
'[Mn (C2 H3 O2) (C22 H21 N3 O1) (C1 H4 O1)] (C24 H20 B), C H4 O'
_chemical_formula_moiety 'C25 H28 Mn N3 O4 +, C24 H20 B -, C H4 O'
_chemical_formula_sum 'C50 H52 B Mn N3 O5'
_chemical_formula_weight 840.69
_chemical_name_systematic
'(Acetato-\kO)[2-hydroxy-N,N-bis(quinolin-2-ylmethyl)ethanamine-\k^4^N,N',N'',O](methanol-\kO)manganese(II) tetraphenylborate methanol monosolvate'
_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 mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 96.222(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.3504(3)
_cell_length_b 17.4824(5)
_cell_length_c 23.9618(9)
_cell_measurement_reflns_used 8395
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 32.4240
_cell_measurement_theta_min 2.3750
_cell_volume 4310.3(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type 'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0320
_diffrn_reflns_av_unetI/netI 0.0454
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 36
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_number 31473
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 32.916
_diffrn_reflns_theta_min 2.375
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.358
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.84497
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.295
_exptl_crystal_description prism
_exptl_crystal_F_000 1772
_exptl_crystal_size_max 0.34
_exptl_crystal_size_mid 0.28
_exptl_crystal_size_min 0.26
_refine_diff_density_max 0.667
_refine_diff_density_min -0.437
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.042
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 582
_refine_ls_number_reflns 14443
_refine_ls_number_restraints 85
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0832
_refine_ls_R_factor_gt 0.0542
_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^)+(0.0597P)^2^+1.7892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1278
_refine_ls_wR_factor_ref 0.1485
_reflns_number_gt 10348
_reflns_number_total 14443
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5024sup1.cif
_cod_data_source_block 2
_cod_original_cell_volume 4310.3(3)
_cod_database_code 2243927
_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 0.888
_shelx_estimated_absorpt_t_max 0.913
_shelx_hkl_file
;
0 0 -3 2.14 0.31
0 0 4 333.63 3.76
0 0 -4 330.16 3.86
0 0 -5 0.43 0.42
0 0 5 2.67 0.51
0 0 6 4741.08 17.66
0 0 -6 4718.60 17.76
0 0 -7 1.83 0.64
0 0 7 13.73 1.49
0 0 -8 14.59 1.18
0 0 8 11.61 1.02
0 0 9 0.11 0.31
0 0 10 627.52 8.34
0 0 11 2.75 1.06
0 0 12 415.99 7.54
0 0 13 1.96 1.00
0 0 14 368.80 7.71
0 0 15 3.11 1.59
0 0 16 692.25 11.81
0 0 17 2.90 1.67
0 0 18 207.23 7.19
0 0 19 1.12 0.81
0 0 20 60.75 4.33
0 0 21 2.58 1.54
0 0 22 226.02 8.94
0 0 23 6.29 2.33
0 0 24 120.94 6.87
0 0 -25 10.11 2.77
0 0 25 2.38 1.71
0 0 26 0.19 1.01
0 0 -26 2.10 1.66
0 0 -27 1.57 1.41
0 0 -28 1.25 1.30
0 0 -29 -1.27 1.52
0 0 -30 17.04 3.39
0 0 -31 3.20 2.11
0 0 -32 11.12 3.12
0 0 -33 2.37 1.98
0 0 -34 1.03 2.25
0 -1 3 1629.16 8.45
0 -1 -3 1628.44 8.65
0 -1 -3 1649.96 8.88
0 1 -4 2650.94 12.17
0 1 4 2682.45 12.44
0 -1 -4 2475.96 11.62
0 -1 4 2541.83 11.04
0 -1 4 2498.83 11.73
0 1 -4 2385.90 11.13
0 1 -5 148.13 3.04
0 -1 5 150.00 2.94
0 1 5 158.74 3.30
0 -1 -5 145.01 3.01
0 1 -5 153.46 3.24
0 -1 6 732.55 7.02
0 -1 -6 703.87 7.22
0 1 -6 707.68 7.17
0 1 6 705.00 7.70
0 1 -7 41.67 2.07
0 1 7 48.56 2.16
0 1 -7 40.09 1.84
0 -1 7 42.29 1.84
0 -1 -7 41.20 1.86
0 1 8 236.23 4.92
0 -1 8 220.22 4.53
0 1 -8 223.39 4.61
0 -1 9 924.82 9.63
0 1 9 972.38 10.43
0 1 10 907.30 10.62
0 -1 10 867.49 9.78
0 1 11 39.87 2.67
0 -1 11 24.31 1.72
0 1 12 429.15 8.11
0 -1 12 416.16 7.42
0 1 13 29.10 2.78
0 -1 13 14.65 1.68
0 1 14 1256.65 15.01
0 -1 14 1369.97 14.74
0 1 15 36.26 3.33
0 -1 15 42.32 2.81
0 1 16 78.01 4.12
0 -1 16 104.88 4.47
0 1 17 101.29 4.78
0 -1 17 128.85 5.06
0 -1 18 7.40 1.36
0 1 18 9.58 1.70
0 1 19 49.68 3.63
0 -1 19 47.49 3.54
0 -1 20 66.84 4.36
0 1 20 65.32 4.31
0 1 21 44.14 3.74
0 -1 21 69.39 4.31
0 -1 -22 144.03 7.61
0 -1 22 129.87 6.15
0 -1 23 12.90 2.35
0 -1 -23 24.80 3.82
0 -1 24 2.34 1.30
0 -1 -24 11.10 2.83
0 -1 -25 47.78 4.87
0 -1 25 13.64 2.79
0 -1 -26 33.41 4.07
0 -1 26 28.81 3.61
0 -1 -27 13.19 2.87
0 -1 27 13.06 2.44
0 1 -27 16.54 3.19
0 -1 -28 12.51 2.81
0 -1 28 10.45 2.43
0 1 -28 8.84 2.40
0 -1 -29 -0.57 1.32
0 1 -29 0.55 1.70
0 1 -30 15.43 3.35
0 -1 -30 13.55 3.10
0 1 -31 16.77 3.50
0 -1 -31 15.21 3.20
0 1 -32 2.22 2.09
0 -1 -32 3.84 2.00
0 1 -33 0.56 1.80
0 -1 -33 1.97 2.04
0 1 -34 11.05 3.25
0 -1 -34 13.59 3.59
0 2 1 208.34 2.80
0 2 -2 705.59 6.03
0 -2 -2 690.81 5.51
0 -2 2 679.25 5.85
0 -2 -3 1059.98 7.76
0 -2 3 1081.74 8.02
0 2 -4 67.08 2.18
0 -2 4 62.08 2.06
0 -2 -4 57.33 2.03
0 -2 -5 257.11 4.58
0 -2 5 244.44 4.37
0 -2 5 269.58 4.33
0 2 -5 265.23 4.62
0 -2 -6 719.09 8.49
0 -2 6 710.87 7.82
0 2 -6 798.90 8.47
0 -2 6 766.89 7.69
0 -2 -7 16.77 1.54
0 -2 7 17.86 1.26
0 -2 7 16.34 1.33
0 -2 -7 17.44 1.32
0 -2 8 494.21 6.90
0 -2 -8 489.61 7.98
0 2 -8 513.72 7.41
0 -2 9 395.89 6.50
0 2 9 420.40 7.41
0 2 10 8.86 1.58
0 -2 10 14.56 1.22
0 2 11 141.02 4.75
0 -2 11 134.42 4.13
0 -2 12 42.45 2.42
0 2 12 50.37 3.03
0 -2 13 514.12 8.87
0 2 13 518.86 9.62
0 2 14 5.32 1.63
0 -2 14 1.12 0.47
0 -2 15 2.98 0.98
0 2 15 -0.01 0.85
0 -2 16 87.95 4.12
0 2 16 87.35 4.35
0 2 17 -0.20 0.76
0 -2 17 0.22 0.64
0 -2 18 0.46 0.64
0 -2 -18 -1.13 1.26
0 -2 19 58.87 3.71
0 -2 -19 66.28 4.68
0 -2 20 21.74 2.35
0 -2 -20 27.40 3.30
0 -2 21 76.85 4.52
0 -2 -21 79.31 5.60
0 -2 -22 89.13 6.15
0 -2 22 64.82 4.74
0 -2 -23 11.31 2.71
0 -2 23 -0.42 1.00
0 -2 -24 13.55 2.76
0 -2 24 6.25 1.66
0 -2 25 5.25 1.72
0 -2 -25 5.67 1.98
0 -2 26 32.43 3.59
0 -2 -26 38.63 4.39
0 -2 27 23.57 3.12
0 -2 -27 26.69 3.70
0 -2 -28 10.45 2.70
0 -2 28 5.08 1.71
0 -2 29 0.05 1.10
0 2 -29 0.12 1.42
0 -2 -29 1.10 1.48
0 -2 30 -3.84 1.56
0 2 -30 0.73 1.46
0 -2 -30 1.09 1.87
0 -2 -31 8.71 2.74
0 2 -31 7.67 2.73
0 -2 -32 -1.80 1.56
0 2 -32 -0.18 1.35
0 -2 -33 5.63 2.56
0 2 -33 4.34 2.12
0 -2 -34 11.36 3.30
0 2 -34 14.62 3.52
0 3 0 1.25 0.31
0 -3 1 441.02 5.46
0 3 1 421.77 4.67
0 -3 -1 448.06 4.86
0 3 -2 118.39 2.92
0 -3 2 110.48 2.81
0 3 2 115.31 2.60
0 -3 -2 119.84 2.66
0 -3 3 626.04 6.94
0 -3 -3 630.80 6.45
0 3 -3 656.52 7.14
0 3 3 633.15 6.56
0 -3 -4 325.31 5.14
0 3 -4 362.62 5.51
0 3 4 334.26 5.19
0 -3 4 330.91 5.44
0 3 -5 338.42 5.66
0 -3 -5 309.68 5.42
0 -3 5 306.22 5.33
0 3 5 316.28 5.48
0 -3 -6 1169.11 10.96
0 -3 6 1123.62 10.63
0 -3 -7 511.72 7.74
0 -3 7 536.92 7.33
0 -3 7 492.82 7.43
0 -3 -8 7.43 1.06
0 -3 8 8.03 0.98
0 -3 8 7.66 0.93
0 -3 9 366.97 6.55
0 -3 -9 347.20 7.16
0 -3 9 346.75 6.78
0 -3 -10 10.97 1.47
0 -3 10 11.09 1.27
0 -3 10 9.83 1.29
0 -3 11 26.96 1.92
0 -3 -11 26.71 2.23
0 -3 -12 46.30 3.61
0 -3 12 34.33 2.23
0 -3 13 669.79 10.40
0 -3 -13 689.52 12.07
0 -3 14 76.16 3.68
0 -3 -14 94.56 5.02
0 -3 15 2.66 0.53
0 -3 -15 5.39 1.53
0 -3 16 36.29 2.67
0 -3 -16 44.54 3.76
0 -3 -17 342.94 9.81
0 -3 17 355.80 8.47
0 -3 -18 6.07 2.20
0 -3 18 -0.66 0.78
0 -3 -19 38.05 3.57
0 -3 19 40.65 3.09
0 -3 -20 26.70 3.14
0 -3 20 27.97 2.64
0 -3 -21 22.06 3.00
0 -3 21 21.98 2.51
0 -3 -22 3.81 1.94
0 -3 22 1.31 1.04
0 -3 23 165.56 6.89
0 -3 -23 157.50 8.04
0 -3 24 0.97 0.82
0 -3 -24 2.33 1.70
0 -3 -25 1.08 1.45
0 -3 25 1.63 1.00
0 -3 -26 1.09 1.52
0 -3 26 0.58 0.86
0 -3 -27 22.85 3.69
0 -3 27 18.61 2.90
0 -3 -28 4.70 1.81
0 -3 28 2.30 1.22
0 -3 29 1.33 1.05
0 -3 -29 -0.38 1.73
0 -3 -30 28.52 4.40
0 -3 30 26.81 3.54
0 3 -31 0.82 1.39
0 -3 -31 -0.55 1.92
0 3 -32 1.76 1.43
0 -3 -32 1.36 1.55
0 -3 -33 8.59 2.66
0 3 -33 10.13 3.09
0 3 -34 1.61 1.48
0 4 0 846.04 6.42
0 4 0 825.02 7.65
0 4 1 12.64 0.70
0 -4 1 11.21 1.08
0 4 1 10.61 0.88
0 -4 -1 11.17 0.91
0 -4 -2 217.28 4.06
0 -4 2 227.87 4.58
0 4 2 218.14 2.62
0 -4 -2 218.84 2.58
0 4 2 215.49 3.99
0 4 -2 240.11 4.69
0 -4 3 1104.58 10.32
0 4 3 1130.40 9.52
0 -4 -3 1116.10 9.65
0 -4 -3 1159.18 5.76
0 -4 -4 67.08 1.51
0 -4 4 65.47 2.67
0 4 -4 67.01 2.67
0 -4 -4 64.78 2.44
0 4 4 68.85 2.51
0 -4 -5 239.12 4.91
0 -4 5 231.68 5.10
0 -4 -6 130.97 3.88
0 -4 6 125.28 3.86
0 -4 -7 388.85 7.08
0 -4 7 371.32 6.86
0 -4 8 145.03 4.46
0 -4 -8 159.94 4.73
0 -4 8 166.09 4.62
0 -4 9 161.44 4.89
0 -4 -9 169.97 5.21
0 -4 9 173.56 4.82
0 -4 10 88.53 3.70
0 -4 -10 78.00 3.99
0 -4 10 91.95 3.62
0 -4 -11 6.32 1.16
0 -4 11 6.76 1.04
0 -4 11 8.18 1.28
0 -4 12 1.03 0.54
0 -4 -12 0.65 0.65
0 -4 12 2.15 0.76
0 -4 13 39.86 2.65
0 -4 -13 35.42 2.88
0 -4 14 4.84 1.00
0 -4 -14 6.73 1.51
0 -4 15 46.57 3.01
0 -4 -15 48.79 3.55
0 -4 -16 13.98 2.12
0 -4 16 13.74 1.50
0 -4 17 41.73 2.91
0 -4 -17 41.07 3.47
0 -4 -18 12.33 2.39
0 -4 18 6.49 1.41
0 -4 -19 133.26 6.62
0 -4 19 134.25 5.66
0 -4 20 59.73 3.88
0 -4 -20 61.57 4.71
0 -4 21 1.27 0.91
0 -4 -21 3.54 1.31
0 -4 -22 6.87 1.82
0 -4 22 5.89 1.24
0 -4 -23 1.71 1.13
0 -4 23 2.51 0.90
0 -4 24 -0.54 1.04
0 -4 -24 0.25 1.42
0 -4 25 -0.38 0.88
0 -4 -25 -0.29 1.65
0 -4 -26 -2.38 1.76
0 -4 26 -0.15 0.84
0 -4 27 1.48 1.19
0 -4 -27 2.51 1.53
0 -4 28 -0.32 0.99
0 -4 -28 -0.94 1.28
0 -4 -29 12.20 2.83
0 -4 29 10.43 2.32
0 -4 30 -1.42 1.39
0 -4 -30 0.29 1.32
0 -4 -31 3.38 2.32
0 4 -32 0.62 1.51
0 -4 -32 3.94 2.29
0 -4 -33 -2.35 2.12
0 4 -33 -1.65 1.67
0 4 -34 -3.12 2.55
0 5 0 0.01 0.25
0 5 0 -0.03 0.22
0 -5 -1 79.01 2.69
0 5 1 78.80 2.62
0 5 1 79.48 2.01
0 -5 1 80.77 3.02
0 -5 -2 716.77 8.16
0 5 2 732.92 5.49
0 -5 2 718.48 9.03
0 5 2 755.18 8.28
0 -5 3 268.94 5.64
0 -5 -3 283.06 3.16
0 -5 -3 277.94 5.19
0 5 3 277.18 3.12
0 5 3 275.59 5.08
0 -5 -4 118.98 2.08
0 -5 -4 115.78 3.52
0 -5 4 108.06 3.69
0 -5 -5 90.78 3.24
0 -5 -5 89.58 1.91
0 -5 5 85.42 3.40
0 -5 6 1.24 0.57
0 -5 -6 1.04 0.57
0 -5 -7 9.15 1.07
0 -5 7 13.31 1.46
0 -5 -8 1144.29 13.15
0 -5 8 1109.93 12.99
0 -5 9 62.01 3.24
0 -5 -9 63.52 3.30
0 -5 10 2.54 0.55
0 -5 -10 3.36 0.87
0 -5 10 3.88 0.90
0 -5 11 148.27 5.16
0 -5 -11 156.97 5.43
0 -5 11 156.70 5.05
0 -5 -12 67.74 3.88
0 -5 12 71.08 3.52
0 -5 12 67.43 3.58
0 -5 13 16.34 1.85
0 -5 -13 20.94 2.27
0 -5 13 19.24 1.89
0 -5 -14 48.11 3.56
0 -5 14 44.52 3.20
0 -5 14 48.21 3.08
0 -5 -15 5.31 1.38
0 -5 15 4.16 0.93
0 -5 -16 22.77 2.91
0 -5 16 18.69 1.95
0 -5 17 180.97 6.32
0 -5 -17 167.79 7.34
0 -5 -18 19.12 3.07
0 -5 18 14.41 1.87
0 -5 19 136.85 5.83
0 -5 -19 139.24 6.99
0 -5 20 23.97 2.47
0 -5 -20 24.69 3.30
0 -5 -21 4.01 1.54
0 -5 21 4.17 1.15
0 -5 22 34.78 3.17
0 -5 -22 35.69 3.76
0 -5 -23 7.29 2.13
0 -5 23 9.75 1.81
0 -5 -24 9.29 2.08
0 -5 24 11.17 2.01
0 -5 -25 -0.73 1.26
0 -5 25 -1.64 1.20
0 -5 26 29.76 3.47
0 -5 -26 31.38 4.06
0 -5 27 2.49 1.28
0 -5 -27 2.81 1.49
0 -5 28 14.65 2.64
0 -5 -28 18.00 3.32
0 -5 29 7.29 1.94
0 -5 -29 7.82 2.41
0 -5 -30 6.94 2.54
0 -5 -31 1.23 1.61
0 -5 -32 18.66 3.67
0 5 -33 2.40 1.40
0 -5 -33 1.21 1.73
0 5 -34 -2.25 2.11
0 6 0 3509.53 16.10
0 6 0 3508.33 19.14
0 6 1 43.85 2.13
0 -6 1 41.13 2.40
0 6 -1 42.43 2.10
0 6 1 43.49 1.65
0 6 2 1209.85 8.00
0 -6 -2 1230.42 11.62
0 -6 -3 250.04 5.40
0 -6 3 242.49 5.84
0 -6 -3 269.02 3.50
0 6 3 256.66 3.38
0 -6 -4 275.24 3.37
0 -6 -4 264.98 5.59
0 -6 4 260.16 6.17
0 6 4 246.56 3.19
0 -6 -5 15.80 0.83
0 -6 5 15.95 1.60
0 -6 -5 14.65 1.40
0 -6 -6 780.91 6.11
0 -6 -6 763.42 10.42
0 -6 6 764.64 10.97
0 -6 7 20.80 2.05
0 -6 -7 18.95 1.04
0 -6 -7 19.90 1.84
0 -6 -8 359.73 4.90
0 -6 -8 370.47 7.91
0 -6 8 375.47 8.00
0 -6 9 21.77 2.12
0 -6 -9 25.88 2.20
0 -6 -10 612.92 10.85
0 -6 10 612.69 10.75
0 -6 11 312.20 7.52
0 -6 -11 290.72 7.70
0 -6 11 291.14 7.61
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-14 2 18 -0.91 1.35
-14 -2 18 1.05 1.26
-14 2 17 0.23 1.31
-14 -2 17 2.27 1.76
-14 2 16 12.68 3.12
-14 -2 16 14.43 3.36
-14 -2 15 1.90 1.37
-14 -2 14 14.45 3.38
-14 2 14 9.81 2.95
-14 -2 14 12.52 2.94
-14 -2 13 5.71 2.64
-14 2 13 6.12 2.49
-14 -2 12 2.28 1.60
-14 2 12 5.49 2.47
-14 -2 11 -0.41 1.48
-14 2 11 0.02 1.25
-14 -2 10 0.24 1.87
-14 2 10 -1.80 1.84
-14 -2 9 18.99 3.85
-14 2 9 21.08 4.02
-14 -2 8 22.30 4.35
-14 2 8 17.53 3.67
-14 -2 7 3.96 2.04
-14 2 7 6.00 2.37
-14 -2 6 -0.22 1.71
-14 2 6 -0.18 1.39
-14 -2 5 2.58 2.26
-14 2 5 1.97 1.97
-14 -2 4 -0.31 1.59
-14 2 4 1.63 1.59
-14 -2 3 1.62 1.36
-14 2 3 4.20 1.72
-14 -2 2 -1.51 1.77
-14 2 2 -2.87 2.37
-14 -2 1 -2.94 2.33
-14 2 1 -1.79 1.80
-14 -2 0 0.34 1.76
-14 2 0 -0.78 1.66
-14 -2 -1 0.64 1.43
-14 2 -1 -0.04 1.52
-14 -2 -2 24.49 4.40
-14 2 -2 30.42 4.79
-14 -2 -3 1.04 1.81
-14 2 -3 4.22 2.26
-14 -2 -4 17.75 3.76
-14 2 -4 17.83 3.97
-14 -2 -5 7.10 3.01
-14 2 -5 6.43 2.66
-14 -2 -6 1.30 1.47
-14 2 -6 1.75 1.98
-14 -2 -7 1.12 2.04
-14 2 -7 4.02 2.17
-14 2 -8 1.23 1.70
-14 -3 18 0.73 1.37
-14 -3 17 4.02 1.89
-14 -3 16 1.28 1.31
-14 -3 15 2.23 1.36
-14 -3 14 5.25 2.05
-14 -3 13 69.28 7.28
-14 3 13 76.87 7.10
-14 -3 12 4.44 2.18
-14 3 12 2.39 1.72
-14 -3 11 -0.91 1.73
-14 3 11 -0.82 1.25
-14 -3 10 0.21 1.46
-14 3 10 -0.81 1.42
-14 -3 9 14.51 3.44
-14 3 9 15.39 3.24
-14 -3 8 16.85 3.61
-14 3 8 10.97 2.71
-14 -3 7 -1.48 1.82
-14 3 7 -0.34 1.58
-14 -3 6 -1.72 1.94
-14 3 6 0.43 1.26
-14 -3 5 15.07 3.60
-14 3 5 9.62 2.60
-14 -3 4 5.15 1.85
-14 3 4 6.94 2.24
-14 -3 3 -1.45 1.99
-14 3 3 0.87 1.65
-14 -3 2 -0.21 1.92
-14 3 2 4.97 2.08
-14 -3 1 -4.67 2.77
-14 3 1 0.05 1.33
-14 -3 0 9.40 2.66
-14 3 0 7.08 2.46
-14 -3 -1 27.97 4.49
-14 3 -1 34.01 4.96
-14 -3 -2 13.44 3.46
-14 3 -2 18.23 3.83
-14 -3 -3 8.88 2.60
-14 3 -3 8.36 2.66
-14 -3 -4 -2.27 1.95
-14 3 -4 2.16 2.18
-14 -3 -5 11.25 2.87
-14 3 -5 16.92 3.85
-14 -3 -6 7.34 2.76
-14 3 -6 6.33 2.16
-14 -3 -7 -3.73 2.50
-14 3 -7 1.01 1.54
-14 3 -8 2.53 2.11
-14 -4 18 0.44 1.55
-14 -4 17 4.65 2.30
-14 -4 16 -2.64 1.72
-14 -4 15 14.99 3.32
-14 -4 14 2.12 1.52
-14 -4 13 5.38 2.71
-14 -4 13 1.56 1.58
-14 -4 12 9.84 3.16
-14 -4 11 4.14 2.67
-14 4 11 2.02 1.55
-14 -4 10 15.94 3.67
-14 4 10 11.80 2.87
-14 -4 9 9.26 3.12
-14 4 9 9.97 2.67
-14 -4 8 1.65 1.57
-14 4 8 4.77 2.19
-14 -4 7 2.45 1.56
-14 4 7 0.82 1.20
-14 -4 6 4.97 2.11
-14 4 6 3.94 1.72
-14 -4 5 1.63 1.82
-14 4 5 5.19 2.11
-14 -4 4 -0.13 1.80
-14 4 4 3.77 1.81
-14 -4 3 9.26 2.65
-14 4 3 11.42 2.92
-14 -4 2 -0.19 1.79
-14 4 2 -0.24 1.64
-14 -4 1 1.08 1.85
-14 4 1 1.91 1.36
-14 -4 0 -1.82 1.46
-14 4 0 2.51 1.64
-14 -4 -1 17.63 3.87
-14 4 -1 18.55 3.87
-14 -4 -2 1.25 1.62
-14 4 -2 0.77 1.73
-14 -4 -3 -1.48 1.97
-14 4 -3 0.61 1.41
-14 -4 -4 8.99 3.46
-14 4 -4 11.57 3.39
-14 -4 -5 18.70 4.30
-14 4 -5 22.37 4.63
-14 -4 -6 16.19 3.77
-14 4 -6 23.27 4.63
-14 4 -7 15.89 3.60
-14 4 -8 -0.32 1.58
-14 -5 17 -2.35 1.79
-14 -5 16 -1.61 1.66
-14 -5 15 0.64 1.58
-14 -5 14 3.11 1.79
-14 -5 13 40.61 5.75
-14 -5 13 42.31 5.22
-14 -5 12 15.44 3.94
-14 -5 11 3.31 1.95
-14 -5 10 60.55 7.02
-14 -5 9 23.92 4.47
-14 -5 8 3.34 2.47
-14 5 8 1.67 1.23
-14 -5 7 7.38 3.01
-14 5 7 3.67 1.63
-14 -5 6 0.56 1.69
-14 5 6 -1.34 1.73
-14 -5 5 21.52 4.22
-14 5 5 20.63 3.68
-14 -5 4 -0.99 1.76
-14 5 4 1.64 1.88
-14 -5 3 0.84 1.80
-14 5 3 0.30 1.44
-14 -5 2 -3.74 2.35
-14 5 2 -0.94 1.75
-14 -5 1 -0.12 2.09
-14 5 1 -2.52 1.54
-14 -5 0 2.68 1.93
-14 5 0 -1.01 1.94
-14 -5 -1 13.31 3.37
-14 5 -1 18.37 3.49
-14 -5 -2 2.85 2.19
-14 5 -2 3.40 2.02
-14 -5 -3 -0.39 1.75
-14 5 -3 2.85 2.45
-14 -5 -4 12.04 3.42
-14 5 -4 12.01 3.47
-14 -5 -5 11.36 3.55
-14 5 -5 10.66 2.97
-14 5 -6 3.09 2.09
-14 5 -7 3.87 2.32
-14 5 -8 1.44 1.57
-14 -6 17 1.49 1.49
-14 -6 16 1.31 1.35
-14 -6 15 1.29 1.15
-14 -6 14 14.51 3.09
-14 -6 13 -0.62 1.22
-14 -6 12 -1.29 1.74
-14 -6 11 0.50 1.65
-14 -6 10 5.56 2.75
-14 -6 9 3.03 2.03
-14 -6 8 5.47 2.84
-14 -6 7 53.95 6.54
-14 -6 6 6.05 2.45
-14 6 6 4.75 1.98
-14 -6 5 -1.82 1.69
-14 6 5 0.54 1.29
-14 -6 4 -4.74 2.43
-14 6 4 1.32 1.34
-14 -6 3 5.72 2.22
-14 6 3 5.05 2.00
-14 -6 2 23.70 4.15
-14 6 2 27.29 4.23
-14 -6 1 -2.30 2.38
-14 6 1 0.50 1.66
-14 -6 0 10.11 2.82
-14 6 0 11.43 2.98
-14 -6 -1 1.18 1.51
-14 6 -1 2.34 1.77
-14 -6 -2 -1.72 2.31
-14 6 -2 -0.34 1.59
-14 -6 -3 16.50 3.80
-14 6 -3 16.99 3.87
-14 -6 -4 66.07 7.37
-14 6 -4 73.46 7.47
-14 6 -5 20.59 4.25
-14 6 -6 29.83 4.92
-14 6 -7 2.56 1.69
-14 6 -8 2.47 2.02
-14 -7 16 3.86 2.09
-14 -7 15 1.79 1.70
-14 -7 14 1.73 1.25
-14 -7 13 -0.39 1.44
-14 -7 11 15.29 3.85
-14 -7 10 10.90 3.57
-14 -7 9 -0.52 1.65
-14 -7 8 27.68 5.03
-14 -7 7 6.00 2.96
-14 -7 6 73.29 7.56
-14 -7 5 4.60 2.58
-14 -7 4 9.87 2.99
-14 -7 3 19.72 4.00
-14 7 3 15.79 3.27
-14 -7 2 8.89 2.69
-14 7 2 14.60 3.24
-14 -7 1 2.92 2.29
-14 7 1 1.68 1.62
-14 -7 0 -0.79 1.87
-14 7 0 -1.04 1.34
-14 -7 -1 1.38 1.68
-14 7 -1 0.95 1.79
-14 -7 -2 2.57 1.92
-14 7 -2 1.00 1.54
-14 7 -3 3.11 2.17
-14 7 -4 6.47 2.75
-14 7 -5 15.30 3.78
-14 7 -6 1.62 2.13
-14 7 -7 32.02 5.10
-14 -8 15 -1.13 1.61
-14 -8 14 2.08 1.75
-14 -8 13 0.44 1.17
-14 -8 12 10.05 2.70
-14 -8 7 1.22 1.93
-14 -8 6 1.27 1.84
-14 -8 5 8.09 2.70
-14 -8 4 -1.10 1.59
-14 -8 3 5.44 2.21
-14 -8 2 3.62 1.52
-14 -8 1 0.77 1.47
-14 8 0 10.59 2.85
-14 8 -1 1.05 1.38
-14 8 -2 5.58 2.41
-14 8 -3 17.55 3.69
-14 8 -4 26.41 4.55
-14 8 -5 3.18 2.63
-14 8 -6 11.35 3.40
-14 8 -7 29.55 4.97
-14 -9 14 5.33 2.52
-14 -9 13 15.92 3.56
-14 -9 12 2.80 1.78
-14 9 -3 30.89 4.90
-14 9 -4 -0.12 1.74
-14 9 -5 24.67 4.51
-14 9 -6 2.82 2.26
-14 9 -7 43.21 5.82
-14 -10 13 12.85 3.21
-14 -10 12 2.33 1.57
-15 0 14 -1.75 1.90
-15 0 13 0.67 1.39
-15 0 12 3.28 1.40
-15 0 11 0.81 1.66
-15 0 10 13.96 3.45
-15 0 9 -1.06 2.06
-15 0 8 13.61 3.28
-15 0 7 -2.53 2.13
-15 0 6 2.67 1.98
-15 0 5 3.54 2.41
-15 0 4 18.34 4.02
-15 0 3 0.88 1.98
-15 0 2 93.56 8.41
-15 0 1 1.25 1.90
-15 0 0 2.32 1.96
-15 1 14 8.46 2.75
-15 -1 13 23.40 4.40
-15 1 13 21.56 4.30
-15 -1 12 0.84 1.71
-15 1 12 -0.84 1.76
-15 -1 11 7.55 3.18
-15 1 11 2.36 2.14
-15 -1 10 -0.05 1.91
-15 1 10 0.35 1.89
-15 -1 9 -0.54 1.66
-15 1 9 0.07 1.47
-15 -1 8 2.03 1.78
-15 1 8 2.75 1.62
-15 -1 7 1.20 1.91
-15 1 7 -3.50 2.42
-15 -1 6 1.16 1.49
-15 1 6 -2.72 2.23
-15 -1 5 11.61 3.32
-15 1 5 13.06 3.38
-15 -1 4 0.68 1.50
-15 1 4 1.40 1.45
-15 -1 3 1.06 1.69
-15 1 3 -1.49 2.33
-15 -1 2 6.34 2.70
-15 1 2 7.39 2.90
-15 -1 1 13.31 3.75
-15 1 1 10.60 3.09
-15 1 0 6.85 2.69
-15 1 -1 8.18 2.45
-15 2 13 2.49 1.94
-15 2 12 19.46 3.85
-15 2 11 10.59 2.78
-15 -2 10 0.04 1.43
-15 2 10 -3.25 2.28
-15 -2 9 -1.34 2.15
-15 2 9 -1.32 1.81
-15 -2 8 1.89 1.49
-15 2 8 5.05 2.24
-15 -2 7 13.18 3.40
-15 2 7 14.09 3.43
-15 -2 6 4.79 2.22
-15 2 6 2.67 2.20
-15 -2 5 1.18 1.72
-15 2 5 0.71 1.72
-15 -2 4 51.11 6.47
-15 2 4 46.63 5.87
-15 -2 3 5.17 2.60
-15 2 3 -3.86 2.64
-15 2 2 2.29 1.97
-15 2 1 6.49 2.64
-15 2 0 1.96 2.04
-15 2 -1 17.01 3.94
-15 3 10 2.97 1.83
-15 3 9 6.90 2.74
-15 3 8 5.66 2.20
-15 3 7 5.63 1.72
-15 3 6 -0.78 1.48
-15 3 5 -1.54 1.69
-15 3 4 -1.68 1.84
-15 3 3 3.98 1.91
-15 3 2 0.25 1.59
-15 3 1 35.94 5.17
-15 3 0 -4.47 2.25
-15 3 -1 -2.35 1.95
-15 4 8 13.14 3.09
-15 4 7 2.98 1.84
-15 4 6 8.29 3.02
-15 4 5 11.63 3.05
-15 4 4 0.25 1.72
-15 4 3 -2.69 2.43
-15 4 2 -2.66 1.89
-15 4 1 15.23 3.54
-15 4 0 9.92 3.15
-15 4 -1 15.85 3.53
-15 4 -2 0.40 1.46
-15 5 6 -3.82 2.15
-15 5 5 -0.20 1.76
-15 5 4 7.36 2.31
-15 5 3 1.48 1.31
-15 5 2 -0.70 1.76
-15 5 1 16.91 3.78
-15 5 0 0.24 1.58
-15 5 -1 -3.11 1.98
-15 5 -2 28.19 4.83
-15 6 3 1.22 1.61
-15 6 2 11.68 3.08
-15 6 1 9.27 2.89
-15 6 0 -2.73 2.20
-15 6 -1 0.99 1.68
-15 7 0 6.78 2.69
-15 7 -1 5.19 2.14
0 0 0 0.00 0.00
TITL SF-MnDQEA in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073 10.350372 17.482352 23.961835 90.0000 96.2220 90.0000
ZERR 4.00 0.000326 0.000533 0.000938 0.0000 0.0032 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H B N O Mn
UNIT 192.00 176.00 4.00 12.00 16.00 4.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 94869
_shelx_res_file
;
TITL sf-mndqea_a.res in P2(1)/c
sf-mndqea.res
created by SHELXL-2018/1 at 16:18:11 on 19-Aug-2021
REM Old TITL sf-mndqea_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.141, Rweak 0.093, Alpha 0.033, Orientation as input
REM Formula found by SHELXT: C50 B Mn N6 O2
REM DFIX 0.87 0.01 O3 H3
REM DFIX 0.87 0.01 O4 H4
REM DANG 1.90985 0.02 C22 H3
REM DANG 2.869433 0.02 Mn1 H3
REM DANG 1.911449 0.02 C25 H4
REM DANG 2.793135 0.02 Mn1 H4
REM DAMP 200
REM ABIN
REM OMIT 1 0 4
REM OMIT 1 5 3
REM OMIT 0 6 7
REM OMIT -1 5 9
REM OMIT 0 6 9
REM OMIT 1 2 8
REM OMIT 1 5 5
REM OMIT -4 4 6
REM OMIT -4 4 8
REM OMIT -3 7 7
REM OMIT 1 3 9
REM OMIT -1 1 6
REM OMIT 0 7 8
REM OMIT -2 1 2
REM OMIT -2 2 1
REM OMIT 0 0 24
REM OMIT 1 1 10
REM OMIT -1 2 2
REM OMIT 1 3 3
REM OMIT 5 2 0
CELL 0.71073 10.350372 17.482352 23.961835 90 96.222 90
ZERR 4 0.000326 0.000533 0.000938 0 0.0032 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H B Mn N O
UNIT 200 208 4 4 12 20
EQIV $1 -X,1-Y,1-Z
EQIV $2 1+X,+Y,+Z
DFIX 0.84 O3 H3 O3B H3B O4 H4
SADI N1 C21 N1 C21B
SIMU 0.01 0.02 2 N1 C21 > O3B
L.S. 30
PLAN 20
SIZE 0.34 0.28 0.26
TEMP -100(2)
HTAB O3 O2_$1
HTAB O3B O2_$1
HTAB O4 O1S
HTAB C9 O1
HTAB C17 O1S_$2
HTAB C18 O1S_$2
HTAB C19 O1
HTAB C25 N3
HTAB O1S O2_$1
BOND $H
list 6
CONF
fmap 2
acta
REM
REM
REM
WGHT 0.059700 1.789200
FVAR 0.32357 0.79086
MN1 4 0.209547 0.333733 0.524629 11.00000 0.02894 0.02222 =
0.03608 -0.00026 0.00209 -0.00182
O1 6 0.282577 0.443140 0.527097 11.00000 0.04137 0.02294 =
0.07371 -0.00252 0.00413 0.00022
O2 6 0.136289 0.532662 0.509813 11.00000 0.03459 0.03924 =
0.06502 -0.00720 -0.00961 0.00332
PART 1
C21 1 -0.012284 0.218480 0.519424 21.00000 0.03235 0.03264 =
0.05105 0.00025 -0.00297 -0.00936
AFIX 23
H21A 2 -0.046372 0.236717 0.554101 21.00000 -1.20000
H21B 2 -0.050269 0.167489 0.510100 21.00000 -1.20000
AFIX 0
C22 1 -0.051894 0.273453 0.471988 21.00000 0.03405 0.03400 =
0.05408 -0.00096 -0.00991 -0.00490
AFIX 23
H22A 2 -0.026426 0.252695 0.436329 21.00000 -1.20000
H22B 2 -0.147385 0.280376 0.467818 21.00000 -1.20000
AFIX 0
O3 6 0.011283 0.345692 0.484222 21.00000 0.03023 0.02817 =
0.05976 -0.00410 -0.00772 0.00028
H3 2 -0.039668 0.383914 0.482019 21.00000 -1.50000
SAME 0.02 0.04 C21 > O3
PART 0
PART 2
C21B 1 -0.003378 0.206369 0.503633 -21.00000 0.02920 0.03212 =
0.04748 -0.00366 -0.00102 -0.00753
AFIX 23
H21C 2 -0.047254 0.162125 0.519187 -21.00000 -1.20000
H21D 2 -0.006777 0.200111 0.462437 -21.00000 -1.20000
AFIX 0
C22B 1 -0.066859 0.279111 0.517662 -21.00000 0.02828 0.03247 =
0.05655 -0.00309 0.00728 -0.00471
AFIX 23
H22C 2 -0.157693 0.280497 0.499824 -21.00000 -1.20000
H22D 2 -0.067722 0.283649 0.558803 -21.00000 -1.20000
AFIX 0
O3B 6 0.007910 0.341856 0.496592 -21.00000 0.03596 0.03313 =
0.05880 0.00881 -0.00033 0.00392
H3B 2 -0.055925 0.371298 0.498509 -21.00000 -1.50000
PART 0
O4 6 0.115088 0.357611 0.606334 11.00000 0.05683 0.05614 =
0.04589 -0.00983 0.00894 0.01332
H4 2 0.054757 0.393743 0.599677 11.00000 -1.50000
N1 5 0.132664 0.212021 0.529264 11.00000 0.02962 0.02638 =
0.03464 0.00030 0.00206 -0.00534
N2 5 0.256278 0.277456 0.441618 11.00000 0.02741 0.02147 =
0.03060 0.00298 0.00165 -0.00258
N3 5 0.358234 0.269019 0.582978 11.00000 0.02697 0.02254 =
0.02695 0.00090 0.00706 -0.00200
C1 1 0.194354 0.162918 0.489737 11.00000 0.05458 0.02126 =
0.03113 0.00113 0.00387 -0.00661
AFIX 23
H1A 2 0.133326 0.121192 0.477214 11.00000 -1.20000
H1B 2 0.272630 0.139148 0.510029 11.00000 -1.20000
AFIX 0
C2 1 0.233467 0.203088 0.438756 11.00000 0.02965 0.02254 =
0.03079 0.00118 -0.00108 -0.00197
C3 1 0.251107 0.158140 0.391408 11.00000 0.04425 0.02145 =
0.03411 -0.00083 0.00277 -0.00254
AFIX 43
H3A 2 0.233076 0.104858 0.391410 11.00000 -1.20000
AFIX 0
C4 1 0.294094 0.191617 0.345776 11.00000 0.04345 0.02964 =
0.03383 -0.00265 0.00485 0.00035
AFIX 43
H4A 2 0.308919 0.161726 0.313979 11.00000 -1.20000
AFIX 0
C5 1 0.316554 0.271174 0.345988 11.00000 0.02520 0.02715 =
0.03235 0.00346 0.00203 0.00233
C6 1 0.357294 0.310068 0.299570 11.00000 0.03603 0.03648 =
0.03399 0.00481 0.00700 0.00298
AFIX 43
H6 2 0.370740 0.282313 0.266608 11.00000 -1.20000
AFIX 0
C7 1 0.377748 0.387244 0.301321 11.00000 0.03596 0.03837 =
0.04076 0.01188 0.00736 0.00127
AFIX 43
H7 2 0.405897 0.412934 0.269861 11.00000 -1.20000
AFIX 0
C8 1 0.357077 0.428200 0.349588 11.00000 0.04276 0.02731 =
0.04877 0.00717 0.00876 -0.00241
AFIX 43
H8 2 0.370369 0.481974 0.350415 11.00000 -1.20000
AFIX 0
C9 1 0.317918 0.392318 0.395889 11.00000 0.03829 0.02533 =
0.04075 0.00131 0.00855 -0.00285
AFIX 43
H9 2 0.305140 0.421140 0.428451 11.00000 -1.20000
AFIX 0
C10 1 0.296740 0.312756 0.395025 11.00000 0.02203 0.02388 =
0.03145 0.00351 0.00142 0.00008
C11 1 0.171846 0.185202 0.586765 11.00000 0.03131 0.02871 =
0.03484 0.00163 0.00922 -0.00630
AFIX 23
H11A 2 0.163531 0.128838 0.588150 11.00000 -1.20000
H11B 2 0.113287 0.207489 0.612489 11.00000 -1.20000
AFIX 0
C12 1 0.310330 0.207737 0.605970 11.00000 0.02923 0.02483 =
0.02736 -0.00053 0.00966 -0.00252
C13 1 0.381267 0.164429 0.648233 11.00000 0.03803 0.02802 =
0.02867 0.00406 0.00852 -0.00217
AFIX 43
H13 2 0.343839 0.120350 0.663192 11.00000 -1.20000
AFIX 0
C14 1 0.504326 0.186449 0.667469 11.00000 0.03758 0.03227 =
0.02603 0.00457 0.00397 0.00248
AFIX 43
H14 2 0.552399 0.158636 0.696811 11.00000 -1.20000
AFIX 0
C15 1 0.560079 0.250529 0.643754 11.00000 0.02948 0.02730 =
0.02693 -0.00125 0.00691 0.00244
C16 1 0.689192 0.274561 0.660244 11.00000 0.03316 0.04033 =
0.03513 -0.00094 0.00119 0.00205
AFIX 43
H16 2 0.740753 0.248239 0.689357 11.00000 -1.20000
AFIX 0
C17 1 0.739664 0.335473 0.634381 11.00000 0.02915 0.04543 =
0.04395 -0.00252 0.00317 -0.00680
AFIX 43
H17 2 0.826480 0.351267 0.645467 11.00000 -1.20000
AFIX 0
C18 1 0.664211 0.374884 0.591559 11.00000 0.03169 0.03123 =
0.04498 0.00093 0.00878 -0.00649
AFIX 43
H18 2 0.700919 0.416920 0.573713 11.00000 -1.20000
AFIX 0
C19 1 0.538827 0.353885 0.575055 11.00000 0.03086 0.02488 =
0.03520 0.00221 0.00725 -0.00174
AFIX 43
H19 2 0.488663 0.381583 0.546259 11.00000 -1.20000
AFIX 0
C20 1 0.483767 0.290843 0.600893 11.00000 0.02526 0.02176 =
0.02892 -0.00177 0.00774 0.00032
C23 1 0.240895 0.509551 0.533071 11.00000 0.02986 0.02539 =
0.03543 -0.00165 0.00265 -0.00372
C24 1 0.326655 0.563950 0.568626 11.00000 0.05703 0.05085 =
0.07123 -0.02041 -0.01693 -0.00763
AFIX 137
H24A 2 0.404881 0.574672 0.550308 11.00000 -1.50000
H24B 2 0.351550 0.540939 0.605520 11.00000 -1.50000
H24C 2 0.279510 0.611747 0.573258 11.00000 -1.50000
AFIX 0
C25 1 0.149092 0.347783 0.665976 11.00000 0.07343 0.09295 =
0.06436 -0.03705 -0.01322 0.01815
AFIX 137
H25A 2 0.236358 0.325640 0.672799 11.00000 -1.50000
H25B 2 0.086276 0.313477 0.680887 11.00000 -1.50000
H25C 2 0.147710 0.397564 0.684705 11.00000 -1.50000
AFIX 0
C1A 1 0.229403 0.823896 0.666317 11.00000 0.02390 0.02480 =
0.02895 -0.00256 0.00295 -0.00402
C2A 1 0.102100 0.808895 0.677929 11.00000 0.02296 0.03527 =
0.04860 0.00464 0.00508 -0.00380
AFIX 43
H2A 2 0.038937 0.848323 0.672024 11.00000 -1.20000
AFIX 0
C3A 1 0.064693 0.738288 0.697820 11.00000 0.03045 0.04293 =
0.06147 0.00733 0.00869 -0.01227
AFIX 43
H3AA 2 -0.022383 0.730787 0.705735 11.00000 -1.20000
AFIX 0
C4A 1 0.153087 0.679069 0.706140 11.00000 0.04397 0.02972 =
0.04197 0.00368 0.00269 -0.01238
AFIX 43
H4AA 2 0.127219 0.630697 0.719175 11.00000 -1.20000
AFIX 0
C5A 1 0.279586 0.691398 0.695190 11.00000 0.03843 0.02425 =
0.03437 -0.00228 -0.00014 -0.00203
AFIX 43
H5A 2 0.341484 0.651201 0.700378 11.00000 -1.20000
AFIX 0
C6A 1 0.316427 0.762552 0.676590 11.00000 0.02594 0.02529 =
0.03794 -0.00276 0.00376 -0.00215
AFIX 43
H6A 2 0.404714 0.770115 0.670519 11.00000 -1.20000
AFIX 0
C7A 1 0.311457 0.898616 0.577612 11.00000 0.02051 0.02770 =
0.03007 -0.00390 0.00202 -0.00186
C8A 1 0.344785 0.830504 0.552510 11.00000 0.04372 0.02959 =
0.04376 -0.00814 0.01816 -0.00567
AFIX 43
H8A 2 0.343659 0.784419 0.573459 11.00000 -1.20000
AFIX 0
C9A 1 0.379555 0.827142 0.498201 11.00000 0.06898 0.04205 =
0.05324 -0.01920 0.03231 -0.00807
AFIX 43
H9A 2 0.401198 0.779232 0.482977 11.00000 -1.20000
AFIX 0
C10A 1 0.383111 0.892452 0.466024 11.00000 0.05065 0.05852 =
0.03290 -0.01225 0.01535 -0.00965
AFIX 43
H10A 2 0.406822 0.890104 0.428855 11.00000 -1.20000
AFIX 0
C11A 1 0.351422 0.961014 0.489189 11.00000 0.03720 0.04892 =
0.03020 0.00305 0.00242 0.00061
AFIX 43
H11C 2 0.353786 1.006842 0.468020 11.00000 -1.20000
AFIX 0
C12A 1 0.316127 0.963454 0.543204 11.00000 0.03507 0.03471 =
0.02888 0.00015 0.00273 0.00524
AFIX 43
H12A 2 0.293816 1.011597 0.557854 11.00000 -1.20000
AFIX 0
C13A 1 0.162693 0.970069 0.647053 11.00000 0.02004 0.02218 =
0.03870 -0.00021 0.00752 -0.00203
C14A 1 0.059576 0.979065 0.604421 11.00000 0.02454 0.02720 =
0.05334 -0.00152 -0.00012 -0.00230
AFIX 43
H14A 2 0.059256 0.949083 0.571341 11.00000 -1.20000
AFIX 0
C15A 1 -0.042013 1.029963 0.608573 11.00000 0.02008 0.03364 =
0.07543 0.01014 0.00279 -0.00175
AFIX 43
H15A 2 -0.110442 1.033710 0.578894 11.00000 -1.20000
AFIX 0
C16A 1 -0.043683 1.075195 0.655853 11.00000 0.02937 0.03231 =
0.08528 0.00794 0.02788 0.00585
AFIX 43
H16A 2 -0.112196 1.110670 0.658681 11.00000 -1.20000
AFIX 0
C17A 1 0.055439 1.068051 0.698773 11.00000 0.04283 0.03507 =
0.05981 -0.00421 0.02956 0.00289
AFIX 43
H17A 2 0.055435 1.098602 0.731560 11.00000 -1.20000
AFIX 0
C18A 1 0.155686 1.016055 0.694132 11.00000 0.03088 0.03125 =
0.04041 -0.00185 0.01321 -0.00027
AFIX 43
H18A 2 0.222400 1.011741 0.724482 11.00000 -1.20000
AFIX 0
C19A 1 0.411443 0.933027 0.681956 11.00000 0.02083 0.01862 =
0.03038 -0.00264 0.00407 -0.00060
C20A 1 0.510319 0.975321 0.661197 11.00000 0.02425 0.02669 =
0.03531 0.00366 0.00358 -0.00325
AFIX 43
H20A 2 0.501709 0.988501 0.622509 11.00000 -1.20000
AFIX 0
C21A 1 0.621072 0.998905 0.695070 11.00000 0.02393 0.02649 =
0.05476 0.00212 0.00225 -0.00522
AFIX 43
H21E 2 0.685705 1.027867 0.679253 11.00000 -1.20000
AFIX 0
C22A 1 0.637627 0.980593 0.751260 11.00000 0.03004 0.02802 =
0.05124 -0.00791 -0.01038 0.00050
AFIX 43
H22E 2 0.713240 0.996573 0.774337 11.00000 -1.20000
AFIX 0
C23A 1 0.542361 0.938548 0.773561 11.00000 0.04150 0.03405 =
0.03253 -0.00401 -0.00364 0.00069
AFIX 43
H23A 2 0.552187 0.925441 0.812265 11.00000 -1.20000
AFIX 0
C24A 1 0.432311 0.915483 0.739366 11.00000 0.03096 0.02923 =
0.03027 -0.00286 0.00597 -0.00338
AFIX 43
H24D 2 0.368273 0.886520 0.755581 11.00000 -1.20000
AFIX 0
B1 3 0.278145 0.906065 0.642747 11.00000 0.02083 0.02184 =
0.03042 -0.00246 0.00455 -0.00163
O1S 6 -0.053325 0.471972 0.600538 11.00000 0.04568 0.04504 =
0.05090 -0.00761 0.00505 -0.00399
AFIX 147
H1S 2 -0.068772 0.486107 0.566974 11.00000 -1.50000
AFIX 0
C1S 1 -0.004218 0.534484 0.633923 11.00000 0.04675 0.04925 =
0.05878 -0.01512 0.00035 0.00035
AFIX 137
H1SA 2 -0.047010 0.581705 0.619749 11.00000 -1.50000
H1SB 2 0.089674 0.538828 0.632230 11.00000 -1.50000
H1SC 2 -0.021328 0.526189 0.672897 11.00000 -1.50000
AFIX 0
HKLF 4
REM sf-mndqea_a.res in P2(1)/c
REM R1 = 0.0542 for 10348 Fo > 4sig(Fo) and 0.0832 for all 14443 data
REM 582 parameters refined using 85 restraints
END
WGHT 0.0595 1.7911
REM Highest difference peak 0.667, deepest hole -0.437, 1-sigma level 0.060
Q1 1 0.2050 0.3327 0.7012 11.00000 0.05 0.67
Q2 1 0.1087 0.3218 0.7092 11.00000 0.05 0.54
Q3 1 0.0016 0.4688 0.6755 11.00000 0.05 0.41
Q4 1 0.2523 0.8614 0.6545 11.00000 0.05 0.38
Q5 1 0.1564 0.3438 0.4958 11.00000 0.05 0.37
Q6 1 0.5194 0.2696 0.6228 11.00000 0.05 0.37
Q7 1 0.2480 0.1962 0.5879 11.00000 0.05 0.36
Q8 1 0.1703 0.8216 0.6785 11.00000 0.05 0.36
Q9 1 0.0927 0.3495 0.7292 11.00000 0.05 0.35
Q10 1 0.4950 0.3285 0.5907 11.00000 0.05 0.35
Q11 1 0.4525 0.9590 0.6702 11.00000 0.05 0.35
Q12 1 0.5726 0.9732 0.7605 11.00000 0.05 0.35
Q13 1 0.2431 0.1830 0.4145 11.00000 0.05 0.35
Q14 1 0.4340 0.1843 0.6633 11.00000 0.05 0.34
Q15 1 0.0649 0.3817 0.7323 11.00000 0.05 0.34
Q16 1 0.3256 0.9312 0.5611 11.00000 0.05 0.34
Q17 1 0.3537 0.9144 0.6630 11.00000 0.05 0.33
Q18 1 0.1092 0.9731 0.6287 11.00000 0.05 0.33
Q19 1 0.0024 1.0504 0.6783 11.00000 0.05 0.33
Q20 1 0.2846 0.2974 0.3665 11.00000 0.05 0.33
;
_shelx_res_checksum 1549
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 0.20955(3) 0.33373(2) 0.52463(2) 0.02919(8) Uani d 1 . .
O O1 0.28258(14) 0.44314(8) 0.52710(7) 0.0462(4) Uani d 1 . .
O O2 0.13629(13) 0.53266(9) 0.50981(7) 0.0474(4) Uani d 1 . .
C C21 -0.0123(4) 0.2185(2) 0.51942(16) 0.0392(8) Uani d 0.791(5) A 1
H H21A -0.046372 0.236717 0.554101 0.047 Uiso calc 0.791(5) A 1
H H21B -0.050269 0.167489 0.510100 0.047 Uiso calc 0.791(5) A 1
C C22 -0.0519(2) 0.27345(14) 0.47199(13) 0.0418(7) Uani d 0.791(5) A 1
H H22A -0.026426 0.252695 0.436329 0.050 Uiso calc 0.791(5) A 1
H H22B -0.147385 0.280376 0.467818 0.050 Uiso calc 0.791(5) A 1
O O3 0.0113(7) 0.3457(3) 0.4842(2) 0.0403(9) Uani d 0.791(5) A 1
H H3 -0.040(3) 0.3839(18) 0.4820(17) 0.060 Uiso d 0.791(5) A 1
C C21B -0.0034(13) 0.2064(8) 0.5036(7) 0.037(2) Uani d 0.209(5) A 2
H H21C -0.047254 0.162125 0.519187 0.044 Uiso calc 0.209(5) A 2
H H21D -0.006777 0.200111 0.462437 0.044 Uiso calc 0.209(5) A 2
C C22B -0.0669(8) 0.2791(5) 0.5177(5) 0.0389(19) Uani d 0.209(5) A 2
H H22C -0.157693 0.280497 0.499824 0.047 Uiso calc 0.209(5) A 2
H H22D -0.067722 0.283649 0.558803 0.047 Uiso calc 0.209(5) A 2
O O3B 0.008(3) 0.3419(13) 0.4966(10) 0.043(3) Uani d 0.209(5) A 2
H H3B -0.056(11) 0.371(8) 0.499(7) 0.065 Uiso d 0.209(5) A 2
O O4 0.11509(17) 0.35761(10) 0.60633(7) 0.0527(4) Uani d 1 . .
H H4 0.055(2) 0.3937(15) 0.5997(13) 0.079 Uiso d 1 . .
N N1 0.13266(14) 0.21202(8) 0.52926(7) 0.0303(3) Uani d 1 . .
N N2 0.25628(13) 0.27746(8) 0.44162(6) 0.0266(3) Uani d 1 . .
N N3 0.35823(13) 0.26902(8) 0.58298(6) 0.0252(3) Uani d 1 . .
C C1 0.1944(2) 0.16292(10) 0.48974(8) 0.0357(4) Uani d 1 . .
H H1A 0.133326 0.121192 0.477214 0.043 Uiso calc 1 . .
H H1B 0.272630 0.139148 0.510029 0.043 Uiso calc 1 . .
C C2 0.23347(16) 0.20309(9) 0.43876(7) 0.0280(3) Uani d 1 . .
C C3 0.25111(19) 0.15814(10) 0.39141(8) 0.0334(4) Uani d 1 . .
H H3A 0.233076 0.104858 0.391410 0.040 Uiso calc 1 . .
C C4 0.29409(19) 0.19162(11) 0.34578(8) 0.0356(4) Uani d 1 . .
H H4A 0.308919 0.161726 0.313979 0.043 Uiso calc 1 . .
C C5 0.31655(16) 0.27117(10) 0.34599(7) 0.0283(3) Uani d 1 . .
C C6 0.35729(18) 0.31007(11) 0.29957(8) 0.0353(4) Uani d 1 . .
H H6 0.370740 0.282313 0.266608 0.042 Uiso calc 1 . .
C C7 0.37775(18) 0.38724(12) 0.30132(9) 0.0381(4) Uani d 1 . .
H H7 0.405897 0.412934 0.269861 0.046 Uiso calc 1 . .
C C8 0.35708(19) 0.42820(11) 0.34959(9) 0.0393(4) Uani d 1 . .
H H8 0.370369 0.481974 0.350415 0.047 Uiso calc 1 . .
C C9 0.31792(18) 0.39232(10) 0.39589(9) 0.0345(4) Uani d 1 . .
H H9 0.305140 0.421140 0.428451 0.041 Uiso calc 1 . .
C C10 0.29674(15) 0.31276(9) 0.39503(7) 0.0259(3) Uani d 1 . .
C C11 0.17185(17) 0.18520(10) 0.58677(8) 0.0312(4) Uani d 1 . .
H H11A 0.163531 0.128838 0.588150 0.037 Uiso calc 1 . .
H H11B 0.113287 0.207489 0.612489 0.037 Uiso calc 1 . .
C C12 0.31033(16) 0.20774(9) 0.60597(7) 0.0267(3) Uani d 1 . .
C C13 0.38127(18) 0.16443(10) 0.64823(7) 0.0312(3) Uani d 1 . .
H H13 0.343839 0.120350 0.663192 0.037 Uiso calc 1 . .
C C14 0.50433(18) 0.18645(11) 0.66747(7) 0.0319(4) Uani d 1 . .
H H14 0.552399 0.158636 0.696811 0.038 Uiso calc 1 . .
C C15 0.56008(16) 0.25053(10) 0.64375(7) 0.0276(3) Uani d 1 . .
C C16 0.68919(18) 0.27456(12) 0.66024(8) 0.0364(4) Uani d 1 . .
H H16 0.740753 0.248239 0.689357 0.044 Uiso calc 1 . .
C C17 0.73966(18) 0.33547(12) 0.63438(9) 0.0396(4) Uani d 1 . .
H H17 0.826480 0.351267 0.645467 0.047 Uiso calc 1 . .
C C18 0.66421(17) 0.37488(11) 0.59156(9) 0.0356(4) Uani d 1 . .
H H18 0.700919 0.416920 0.573713 0.043 Uiso calc 1 . .
C C19 0.53883(17) 0.35388(10) 0.57505(8) 0.0300(3) Uani d 1 . .
H H19 0.488663 0.381583 0.546259 0.036 Uiso calc 1 . .
C C20 0.48377(15) 0.29084(9) 0.60089(7) 0.0250(3) Uani d 1 . .
C C23 0.24089(16) 0.50955(10) 0.53307(8) 0.0303(3) Uani d 1 . .
C C24 0.3267(3) 0.56395(15) 0.56863(12) 0.0614(7) Uani d 1 . .
H H24A 0.404881 0.574672 0.550308 0.092 Uiso calc 1 . .
H H24B 0.351550 0.540939 0.605520 0.092 Uiso calc 1 . .
H H24C 0.279510 0.611747 0.573258 0.092 Uiso calc 1 . .
C C25 0.1491(3) 0.3478(2) 0.66598(13) 0.0784(10) Uani d 1 . .
H H25A 0.236358 0.325640 0.672799 0.118 Uiso calc 1 . .
H H25B 0.086276 0.313477 0.680887 0.118 Uiso calc 1 . .
H H25C 0.147710 0.397564 0.684705 0.118 Uiso calc 1 . .
C C1A 0.22940(15) 0.82390(9) 0.66632(7) 0.0259(3) Uani d 1 . .
C C2A 0.10210(17) 0.80890(11) 0.67793(9) 0.0355(4) Uani d 1 . .
H H2A 0.038937 0.848323 0.672024 0.043 Uiso calc 1 . .
C C3A 0.06469(19) 0.73829(13) 0.69782(10) 0.0447(5) Uani d 1 . .
H H3AA -0.022383 0.730787 0.705735 0.054 Uiso calc 1 . .
C C4A 0.1531(2) 0.67907(11) 0.70614(9) 0.0387(4) Uani d 1 . .
H H4AA 0.127219 0.630697 0.719175 0.046 Uiso calc 1 . .
C C5A 0.27959(18) 0.69140(10) 0.69519(8) 0.0326(4) Uani d 1 . .
H H5A 0.341484 0.651201 0.700378 0.039 Uiso calc 1 . .
C C6A 0.31643(16) 0.76255(10) 0.67659(8) 0.0297(3) Uani d 1 . .
H H6A 0.404714 0.770115 0.670519 0.036 Uiso calc 1 . .
C C7A 0.31146(15) 0.89862(10) 0.57761(7) 0.0261(3) Uani d 1 . .
C C8A 0.3448(2) 0.83050(11) 0.55251(9) 0.0380(4) Uani d 1 . .
H H8A 0.343659 0.784419 0.573459 0.046 Uiso calc 1 . .
C C9A 0.3796(3) 0.82714(13) 0.49820(10) 0.0529(6) Uani d 1 . .
H H9A 0.401198 0.779232 0.482977 0.063 Uiso calc 1 . .
C C10A 0.3831(2) 0.89245(14) 0.46602(9) 0.0466(5) Uani d 1 . .
H H10A 0.406822 0.890104 0.428855 0.056 Uiso calc 1 . .
C C11A 0.35142(19) 0.96101(13) 0.48919(8) 0.0389(4) Uani d 1 . .
H H11C 0.353786 1.006842 0.468020 0.047 Uiso calc 1 . .
C C12A 0.31613(17) 0.96345(11) 0.54320(8) 0.0329(4) Uani d 1 . .
H H12A 0.293816 1.011597 0.557854 0.040 Uiso calc 1 . .
C C13A 0.16269(15) 0.97007(9) 0.64705(8) 0.0267(3) Uani d 1 . .
C C14A 0.05958(16) 0.97907(10) 0.60442(9) 0.0353(4) Uani d 1 . .
H H14A 0.059256 0.949083 0.571341 0.042 Uiso calc 1 . .
C C15A -0.04201(17) 1.02996(11) 0.60857(11) 0.0432(5) Uani d 1 . .
H H15A -0.110442 1.033710 0.578894 0.052 Uiso calc 1 . .
C C16A -0.04368(19) 1.07520(12) 0.65585(11) 0.0474(6) Uani d 1 . .
H H16A -0.112196 1.110670 0.658681 0.057 Uiso calc 1 . .
C C17A 0.0554(2) 1.06805(12) 0.69877(10) 0.0441(5) Uani d 1 . .
H H17A 0.055435 1.098602 0.731560 0.053 Uiso calc 1 . .
C C18A 0.15569(17) 1.01606(11) 0.69413(8) 0.0335(4) Uani d 1 . .
H H18A 0.222400 1.011741 0.724482 0.040 Uiso calc 1 . .
C C19A 0.41144(14) 0.93303(9) 0.68196(7) 0.0232(3) Uani d 1 . .
C C20A 0.51032(15) 0.97532(10) 0.66120(8) 0.0287(3) Uani d 1 . .
H H20A 0.501709 0.988501 0.622509 0.034 Uiso calc 1 . .
C C21A 0.62107(17) 0.99890(10) 0.69507(9) 0.0352(4) Uani d 1 . .
H H21E 0.685705 1.027867 0.679253 0.042 Uiso calc 1 . .
C C22A 0.63763(18) 0.98059(11) 0.75126(9) 0.0375(4) Uani d 1 . .
H H22E 0.713240 0.996573 0.774337 0.045 Uiso calc 1 . .
C C23A 0.54236(19) 0.93855(11) 0.77356(8) 0.0366(4) Uani d 1 . .
H H23A 0.552187 0.925441 0.812265 0.044 Uiso calc 1 . .
C C24A 0.43231(17) 0.91548(10) 0.73937(7) 0.0300(3) Uani d 1 . .
H H24D 0.368273 0.886520 0.755581 0.036 Uiso calc 1 . .
B B1 0.27814(16) 0.90606(10) 0.64275(8) 0.0242(3) Uani d 1 . .
O O1S -0.05332(15) 0.47197(9) 0.60054(7) 0.0472(4) Uani d 1 . .
H H1S -0.068772 0.486107 0.566974 0.071 Uiso calc 1 . .
C C1S -0.0042(2) 0.53448(14) 0.63392(11) 0.0520(6) Uani d 1 . .
H H1SA -0.047010 0.581705 0.619749 0.078 Uiso calc 1 . .
H H1SB 0.089674 0.538828 0.632230 0.078 Uiso calc 1 . .
H H1SC -0.021328 0.526189 0.672897 0.078 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 0.02894(13) 0.02222(13) 0.03608(15) -0.00182(9) 0.00209(10) -0.00026(10)
O1 0.0414(7) 0.0229(6) 0.0737(11) 0.0002(5) 0.0041(7) -0.0025(6)
O2 0.0346(7) 0.0392(8) 0.0650(10) 0.0033(6) -0.0096(7) -0.0072(7)
C21 0.0324(13) 0.0326(16) 0.051(2) -0.0094(11) -0.0030(14) 0.0003(13)
C22 0.0340(12) 0.0340(13) 0.0541(17) -0.0049(9) -0.0099(11) -0.0010(11)
O3 0.0302(12) 0.0282(13) 0.060(3) 0.0003(10) -0.0077(17) -0.0041(14)
C21B 0.029(4) 0.032(4) 0.047(5) -0.008(3) -0.001(4) -0.004(4)
C22B 0.028(3) 0.032(3) 0.057(4) -0.005(3) 0.007(3) -0.003(3)
O3B 0.036(4) 0.033(4) 0.059(6) 0.004(3) 0.000(5) 0.009(4)
O4 0.0568(10) 0.0561(10) 0.0459(9) 0.0133(8) 0.0089(7) -0.0098(7)
N1 0.0296(7) 0.0264(7) 0.0346(8) -0.0053(5) 0.0021(6) 0.0003(6)
N2 0.0274(6) 0.0215(6) 0.0306(7) -0.0026(5) 0.0017(5) 0.0030(5)
N3 0.0270(6) 0.0225(6) 0.0269(7) -0.0020(5) 0.0071(5) 0.0009(5)
C1 0.0546(11) 0.0213(8) 0.0311(9) -0.0066(7) 0.0039(8) 0.0011(6)
C2 0.0296(8) 0.0225(7) 0.0308(8) -0.0020(6) -0.0011(6) 0.0012(6)
C3 0.0442(10) 0.0214(8) 0.0341(9) -0.0025(7) 0.0028(8) -0.0008(6)
C4 0.0434(10) 0.0296(9) 0.0338(9) 0.0004(7) 0.0049(8) -0.0026(7)
C5 0.0252(7) 0.0271(8) 0.0324(9) 0.0023(6) 0.0020(6) 0.0035(6)
C6 0.0360(9) 0.0365(10) 0.0340(9) 0.0030(7) 0.0070(7) 0.0048(7)
C7 0.0360(9) 0.0384(10) 0.0408(11) 0.0013(8) 0.0074(8) 0.0119(8)
C8 0.0428(10) 0.0273(9) 0.0488(12) -0.0024(7) 0.0088(9) 0.0072(8)
C9 0.0383(9) 0.0253(8) 0.0408(10) -0.0028(7) 0.0086(8) 0.0013(7)
C10 0.0220(7) 0.0239(7) 0.0315(8) 0.0001(6) 0.0014(6) 0.0035(6)
C11 0.0313(8) 0.0287(8) 0.0348(9) -0.0063(6) 0.0092(7) 0.0016(7)
C12 0.0292(8) 0.0248(8) 0.0274(8) -0.0025(6) 0.0097(6) -0.0005(6)
C13 0.0380(9) 0.0280(8) 0.0287(8) -0.0022(7) 0.0085(7) 0.0041(6)
C14 0.0376(9) 0.0323(9) 0.0260(8) 0.0025(7) 0.0040(7) 0.0046(6)
C15 0.0295(8) 0.0273(8) 0.0269(8) 0.0024(6) 0.0069(6) -0.0012(6)
C16 0.0332(9) 0.0403(10) 0.0351(10) 0.0021(7) 0.0012(7) -0.0009(8)
C17 0.0291(9) 0.0454(11) 0.0439(11) -0.0068(8) 0.0032(8) -0.0025(8)
C18 0.0317(8) 0.0312(9) 0.0450(11) -0.0065(7) 0.0088(8) 0.0009(7)
C19 0.0309(8) 0.0249(8) 0.0352(9) -0.0017(6) 0.0073(7) 0.0022(6)
C20 0.0253(7) 0.0218(7) 0.0289(8) 0.0003(6) 0.0077(6) -0.0018(6)
C23 0.0299(8) 0.0254(8) 0.0354(9) -0.0037(6) 0.0027(7) -0.0017(6)
C24 0.0570(14) 0.0509(14) 0.0712(18) -0.0076(11) -0.0169(12) -0.0204(12)
C25 0.0734(19) 0.093(2) 0.0644(19) 0.0182(16) -0.0132(15) -0.0370(17)
C1A 0.0239(7) 0.0248(8) 0.0289(8) -0.0040(6) 0.0030(6) -0.0026(6)
C2A 0.0230(7) 0.0353(9) 0.0486(11) -0.0038(7) 0.0051(7) 0.0046(8)
C3A 0.0304(9) 0.0429(11) 0.0615(14) -0.0123(8) 0.0087(9) 0.0073(10)
C4A 0.0440(10) 0.0297(9) 0.0420(11) -0.0124(8) 0.0027(8) 0.0037(7)
C5A 0.0384(9) 0.0242(8) 0.0344(9) -0.0020(7) -0.0001(7) -0.0023(7)
C6A 0.0259(7) 0.0253(8) 0.0379(9) -0.0021(6) 0.0038(7) -0.0028(7)
C7A 0.0205(7) 0.0277(8) 0.0301(8) -0.0019(6) 0.0020(6) -0.0039(6)
C8A 0.0437(10) 0.0296(9) 0.0438(11) -0.0057(8) 0.0182(9) -0.0081(8)
C9A 0.0690(15) 0.0421(12) 0.0532(14) -0.0081(10) 0.0323(12) -0.0192(10)
C10A 0.0506(12) 0.0585(14) 0.0329(10) -0.0097(10) 0.0154(9) -0.0122(9)
C11A 0.0372(9) 0.0489(12) 0.0302(9) 0.0006(8) 0.0024(7) 0.0031(8)
C12A 0.0351(9) 0.0347(9) 0.0289(9) 0.0052(7) 0.0027(7) 0.0001(7)
C13A 0.0200(6) 0.0222(7) 0.0387(9) -0.0020(5) 0.0075(6) -0.0002(6)
C14A 0.0245(8) 0.0272(8) 0.0533(12) -0.0023(6) -0.0001(7) -0.0015(8)
C15A 0.0201(8) 0.0336(10) 0.0754(15) -0.0017(7) 0.0028(8) 0.0101(10)
C16A 0.0294(9) 0.0323(10) 0.0853(17) 0.0059(7) 0.0279(10) 0.0079(10)
C17A 0.0428(10) 0.0351(10) 0.0598(13) 0.0029(8) 0.0296(10) -0.0042(9)
C18A 0.0309(8) 0.0313(9) 0.0404(10) -0.0003(7) 0.0132(7) -0.0019(7)
C19A 0.0208(6) 0.0186(7) 0.0304(8) -0.0006(5) 0.0041(6) -0.0026(6)
C20A 0.0243(7) 0.0267(8) 0.0353(9) -0.0032(6) 0.0036(6) 0.0037(6)
C21A 0.0239(7) 0.0265(8) 0.0548(12) -0.0052(6) 0.0023(7) 0.0021(8)
C22A 0.0300(8) 0.0280(9) 0.0512(12) 0.0005(7) -0.0104(8) -0.0079(8)
C23A 0.0415(10) 0.0341(10) 0.0325(9) 0.0007(8) -0.0036(8) -0.0040(7)
C24A 0.0310(8) 0.0292(8) 0.0303(8) -0.0034(6) 0.0060(7) -0.0029(6)
B1 0.0208(7) 0.0218(8) 0.0304(9) -0.0016(6) 0.0045(6) -0.0025(6)
O1S 0.0457(8) 0.0450(9) 0.0509(9) -0.0040(7) 0.0050(7) -0.0076(7)
C1S 0.0468(12) 0.0492(13) 0.0588(15) 0.0004(10) 0.0004(10) -0.0151(11)
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'
B B 0.0013 0.0007 '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_
_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
O1 Mn1 O3 . . 104.41(14) ?
O1 Mn1 O3B . . 107.0(6) ?
O1 Mn1 O4 . . 89.75(7) ?
O1 Mn1 N2 . . 108.03(6) ?
O1 Mn1 N3 . . 102.93(6) ?
O3 Mn1 O4 . . 83.98(17) ?
O3 Mn1 N1 . . 78.14(13) ?
O3 Mn1 N2 . . 86.19(17) ?
O3B Mn1 O4 . . 76.4(7) ?
O3B Mn1 N1 . . 75.0(5) ?
O3B Mn1 N2 . . 92.6(8) ?
O3B Mn1 N3 . . 143.7(5) ?
N1 Mn1 O4 . . 86.88(6) ?
N1 Mn1 N2 . . 75.63(5) y
N1 Mn1 N3 . . 73.81(5) y
O3 Mn1 N3 . . 149.83(12) y
O1 Mn1 N1 . . 175.54(6) y
N2 Mn1 O4 . . 161.38(6) y
N3 Mn1 O4 . . 83.64(6) ?
N3 Mn1 N2 . . 97.28(5) ?
C23 O1 Mn1 . . 137.39(13) ?
H21A C21 H21B . . 108.1 ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
N1 C21 H21A . . 109.5 ?
N1 C21 H21B . . 109.5 ?
N1 C21 C22 . . 110.6(3) ?
C21 C22 H22A . . 109.9 ?
C21 C22 H22B . . 109.9 ?
H22A C22 H22B . . 108.3 ?
O3 C22 C21 . . 109.0(3) ?
O3 C22 H22A . . 109.9 ?
O3 C22 H22B . . 109.9 ?
Mn1 O3 H3 . . 131(3) ?
C22 O3 Mn1 . . 113.0(4) ?
C22 O3 H3 . . 114(3) ?
H21C C21B H21D . . 108.7 ?
C22B C21B H21C . . 110.6 ?
C22B C21B H21D . . 110.6 ?
N1 C21B H21C . . 110.6 ?
N1 C21B H21D . . 110.6 ?
N1 C21B C22B . . 105.9(9) ?
C21B C22B H22C . . 110.2 ?
C21B C22B H22D . . 110.2 ?
H22C C22B H22D . . 108.5 ?
O3B C22B C21B . . 107.5(15) ?
O3B C22B H22C . . 110.2 ?
O3B C22B H22D . . 110.2 ?
Mn1 O3B H3B . . 141(10) ?
C22B O3B Mn1 . . 112.2(16) ?
C22B O3B H3B . . 90(10) ?
Mn1 O4 H4 . . 109(2) ?
C25 O4 Mn1 . . 137.22(16) ?
C25 O4 H4 . . 111(2) ?
C21 N1 Mn1 . . 105.73(17) ?
C21B N1 Mn1 . . 111.4(6) ?
C1 N1 Mn1 . . 109.55(11) ?
C1 N1 C21 . . 116.0(2) ?
C1 N1 C21B . . 98.8(5) ?
C11 N1 Mn1 . . 106.33(10) ?
C11 N1 C21 . . 109.97(19) ?
C11 N1 C21B . . 121.5(7) ?
C11 N1 C1 . . 108.77(14) ?
C2 N2 Mn1 . . 114.17(11) ?
C2 N2 C10 . . 117.78(15) ?
C10 N2 Mn1 . . 127.93(11) ?
C12 N3 Mn1 . . 113.60(11) ?
C12 N3 C20 . . 118.50(14) ?
C20 N3 Mn1 . . 127.48(11) ?
N1 C1 H1A . . 108.5 ?
N1 C1 H1B . . 108.5 ?
N1 C1 C2 . . 115.08(15) ?
H1A C1 H1B . . 107.5 ?
C2 C1 H1A . . 108.5 ?
C2 C1 H1B . . 108.5 ?
N2 C2 C1 . . 118.68(16) ?
N2 C2 C3 . . 123.55(16) ?
C3 C2 C1 . . 117.66(15) ?
C2 C3 H3A . . 120.3 ?
C4 C3 C2 . . 119.41(17) ?
C4 C3 H3A . . 120.3 ?
C3 C4 H4A . . 120.3 ?
C3 C4 C5 . . 119.39(17) ?
C5 C4 H4A . . 120.3 ?
C4 C5 C10 . . 118.09(16) ?
C6 C5 C4 . . 122.50(17) ?
C6 C5 C10 . . 119.40(16) ?
C5 C6 H6 . . 119.6 ?
C7 C6 C5 . . 120.80(19) ?
C7 C6 H6 . . 119.6 ?
C6 C7 H7 . . 120.2 ?
C6 C7 C8 . . 119.66(18) ?
C8 C7 H7 . . 120.2 ?
C7 C8 H8 . . 119.3 ?
C9 C8 C7 . . 121.33(18) ?
C9 C8 H8 . . 119.3 ?
C8 C9 H9 . . 120.1 ?
C8 C9 C10 . . 119.90(18) ?
C10 C9 H9 . . 120.1 ?
N2 C10 C5 . . 121.73(15) ?
N2 C10 C9 . . 119.36(16) ?
C9 C10 C5 . . 118.90(16) ?
N1 C11 H11A . . 109.4 ?
N1 C11 H11B . . 109.4 ?
N1 C11 C12 . . 111.03(14) ?
H11A C11 H11B . . 108.0 ?
C12 C11 H11A . . 109.4 ?
C12 C11 H11B . . 109.4 ?
N3 C12 C11 . . 118.03(15) ?
N3 C12 C13 . . 123.03(16) ?
C13 C12 C11 . . 118.92(15) ?
C12 C13 H13 . . 120.4 ?
C14 C13 C12 . . 119.19(16) ?
C14 C13 H13 . . 120.4 ?
C13 C14 H14 . . 120.1 ?
C13 C14 C15 . . 119.83(16) ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 122.64(17) ?
C14 C15 C20 . . 117.95(15) ?
C20 C15 C16 . . 119.40(16) ?
C15 C16 H16 . . 120.0 ?
C17 C16 C15 . . 120.08(18) ?
C17 C16 H16 . . 120.0 ?
C16 C17 H17 . . 119.8 ?
C16 C17 C18 . . 120.39(17) ?
C18 C17 H17 . . 119.8 ?
C17 C18 H18 . . 119.4 ?
C19 C18 C17 . . 121.11(17) ?
C19 C18 H18 . . 119.4 ?
C18 C19 H19 . . 120.1 ?
C18 C19 C20 . . 119.89(17) ?
C20 C19 H19 . . 120.1 ?
N3 C20 C15 . . 121.47(15) ?
N3 C20 C19 . . 119.39(15) ?
C15 C20 C19 . . 119.12(15) ?
O1 C23 C24 . . 117.54(18) ?
O2 C23 O1 . . 123.34(17) ?
O2 C23 C24 . . 119.07(18) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O4 C25 H25A . . 109.5 ?
O4 C25 H25B . . 109.5 ?
O4 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C2A C1A C6A . . 114.92(16) ?
C2A C1A B1 . . 124.23(15) ?
C6A C1A B1 . . 120.85(14) ?
C1A C2A H2A . . 118.8 ?
C3A C2A C1A . . 122.42(18) ?
C3A C2A H2A . . 118.8 ?
C2A C3A H3AA . . 119.7 ?
C4A C3A C2A . . 120.60(18) ?
C4A C3A H3AA . . 119.7 ?
C3A C4A H4AA . . 120.6 ?
C5A C4A C3A . . 118.86(17) ?
C5A C4A H4AA . . 120.6 ?
C4A C5A H5A . . 120.0 ?
C4A C5A C6A . . 120.01(17) ?
C6A C5A H5A . . 120.0 ?
C1A C6A H6A . . 118.4 ?
C5A C6A C1A . . 123.15(16) ?
C5A C6A H6A . . 118.4 ?
C8A C7A C12A . . 114.20(16) ?
C8A C7A B1 . . 124.47(16) ?
C12A C7A B1 . . 121.23(15) ?
C7A C8A H8A . . 118.6 ?
C9A C8A C7A . . 122.81(19) ?
C9A C8A H8A . . 118.6 ?
C8A C9A H9A . . 119.5 ?
C10A C9A C8A . . 120.9(2) ?
C10A C9A H9A . . 119.5 ?
C9A C10A H10A . . 120.9 ?
C11A C10A C9A . . 118.26(19) ?
C11A C10A H10A . . 120.9 ?
C10A C11A H11C . . 119.9 ?
C10A C11A C12A . . 120.2(2) ?
C12A C11A H11C . . 119.9 ?
C7A C12A H12A . . 118.2 ?
C11A C12A C7A . . 123.60(18) ?
C11A C12A H12A . . 118.2 ?
C14A C13A B1 . . 121.98(15) ?
C18A C13A C14A . . 114.98(16) ?
C18A C13A B1 . . 122.95(15) ?
C13A C14A H14A . . 118.6 ?
C15A C14A C13A . . 122.8(2) ?
C15A C14A H14A . . 118.6 ?
C14A C15A H15A . . 119.9 ?
C16A C15A C14A . . 120.1(2) ?
C16A C15A H15A . . 119.9 ?
C15A C16A H16A . . 120.5 ?
C17A C16A C15A . . 119.03(18) ?
C17A C16A H16A . . 120.5 ?
C16A C17A H17A . . 120.0 ?
C16A C17A C18A . . 120.0(2) ?
C18A C17A H17A . . 120.0 ?
C13A C18A H18A . . 118.5 ?
C17A C18A C13A . . 123.07(19) ?
C17A C18A H18A . . 118.5 ?
C20A C19A C24A . . 115.08(15) ?
C20A C19A B1 . . 123.20(15) ?
C24A C19A B1 . . 121.72(14) ?
C19A C20A H20A . . 118.7 ?
C21A C20A C19A . . 122.51(17) ?
C21A C20A H20A . . 118.7 ?
C20A C21A H21E . . 119.7 ?
C22A C21A C20A . . 120.55(17) ?
C22A C21A H21E . . 119.7 ?
C21A C22A H22E . . 120.6 ?
C21A C22A C23A . . 118.90(17) ?
C23A C22A H22E . . 120.6 ?
C22A C23A H23A . . 120.0 ?
C22A C23A C24A . . 119.99(18) ?
C24A C23A H23A . . 120.0 ?
C19A C24A H24D . . 118.5 ?
C23A C24A C19A . . 122.97(17) ?
C23A C24A H24D . . 118.5 ?
C1A B1 C13A . . 108.68(13) ?
C1A B1 C19A . . 108.83(13) ?
C7A B1 C1A . . 111.22(13) ?
C7A B1 C13A . . 110.01(14) ?
C7A B1 C19A . . 108.38(12) ?
C13A B1 C19A . . 109.71(13) ?
C1S O1S H1S . . 109.5 ?
O1S C1S H1SA . . 109.5 ?
O1S C1S H1SB . . 109.5 ?
O1S C1S H1SC . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 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 O1 . 2.0551(14) y
Mn1 O3 . 2.182(7) y
Mn1 O3B . 2.13(3) y
Mn1 O4 . 2.3190(16) y
Mn1 N1 . 2.2787(15) y
Mn1 N2 . 2.3167(15) y
Mn1 N3 . 2.2664(14) y
O1 C23 . 1.252(2) ?
O2 C23 . 1.231(2) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.511(5) ?
C21 N1 . 1.497(4) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 O3 . 1.438(5) ?
O3 H3 . 0.849(18) ?
C21B H21C . 0.9900 ?
C21B H21D . 0.9900 ?
C21B C22B . 1.487(13) ?
C21B N1 . 1.477(13) ?
C22B H22C . 0.9900 ?
C22B H22D . 0.9900 ?
C22B O3B . 1.463(16) ?
O3B H3B . 0.84(2) ?
O4 H4 . 0.890(17) ?
O4 C25 . 1.445(3) ?
N1 C1 . 1.474(2) ?
N1 C11 . 1.470(2) ?
N2 C2 . 1.322(2) ?
N2 C10 . 1.380(2) ?
N3 C12 . 1.325(2) ?
N3 C20 . 1.377(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.502(2) ?
C2 C3 . 1.408(3) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.357(3) ?
C4 H4A . 0.9500 ?
C4 C5 . 1.410(3) ?
C5 C6 . 1.407(3) ?
C5 C10 . 1.415(2) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.366(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.396(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.373(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.408(2) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.509(2) ?
C12 C13 . 1.406(2) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.362(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.408(2) ?
C15 C16 . 1.416(3) ?
C15 C20 . 1.414(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.364(3) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.401(3) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.365(2) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.414(2) ?
C23 C24 . 1.501(3) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C1A C2A . 1.401(2) ?
C1A C6A . 1.405(2) ?
C1A B1 . 1.643(2) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.393(3) ?
C3A H3AA . 0.9500 ?
C3A C4A . 1.382(3) ?
C4A H4AA . 0.9500 ?
C4A C5A . 1.380(3) ?
C5A H5A . 0.9500 ?
C5A C6A . 1.389(2) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.394(2) ?
C7A C12A . 1.406(3) ?
C7A B1 . 1.640(3) ?
C8A H8A . 0.9500 ?
C8A C9A . 1.389(3) ?
C9A H9A . 0.9500 ?
C9A C10A . 1.380(3) ?
C10A H10A . 0.9500 ?
C10A C11A . 1.375(3) ?
C11A H11C . 0.9500 ?
C11A C12A . 1.383(3) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.404(2) ?
C13A C18A . 1.394(3) ?
C13A B1 . 1.648(2) ?
C14A H14A . 0.9500 ?
C14A C15A . 1.389(3) ?
C15A H15A . 0.9500 ?
C15A C16A . 1.383(3) ?
C16A H16A . 0.9500 ?
C16A C17A . 1.377(3) ?
C17A H17A . 0.9500 ?
C17A C18A . 1.393(3) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.397(2) ?
C19A C24A . 1.403(2) ?
C19A B1 . 1.651(2) ?
C20A H20A . 0.9500 ?
C20A C21A . 1.393(2) ?
C21A H21E . 0.9500 ?
C21A C22A . 1.376(3) ?
C22A H22E . 0.9500 ?
C22A C23A . 1.383(3) ?
C23A H23A . 0.9500 ?
C23A C24A . 1.389(2) ?
C24A H24D . 0.9500 ?
O1S H1S . 0.8400 ?
O1S C1S . 1.416(3) ?
C1S H1SA . 0.9800 ?
C1S H1SB . 0.9800 ?
C1S H1SC . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 3_566 0.849(18) 1.79(2) 2.631(8) 170(4) yes
O3B H3B O2 3_566 0.84(2) 1.87(8) 2.65(3) 152(14) yes
O4 H4 O1S . 0.890(17) 1.768(19) 2.646(2) 168(3) yes
C9 H9 O1 . 0.95 2.43 3.325(3) 156.8 yes
C17 H17 O1S 1_655 0.95 2.73 3.364(3) 124.9 yes
C18 H18 O1S 1_655 0.95 2.73 3.367(2) 125.1 yes
C19 H19 O1 . 0.95 2.39 3.183(2) 140.9 yes
C25 H25A N3 . 0.98 2.79 3.387(3) 119.8 yes
O1S H1S O2 3_566 0.84 1.92 2.691(2) 151.3 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mn1 O1 C23 O2 . . . . -42.8(3) ?
Mn1 O1 C23 C24 . . . . 139.8(2) ?
Mn1 N1 C1 C2 . . . . -29.29(19) ?
Mn1 N1 C11 C12 . . . . -43.03(16) ?
Mn1 N2 C2 C1 . . . . -6.0(2) ?
Mn1 N2 C2 C3 . . . . 177.88(14) ?
Mn1 N2 C10 C5 . . . . -177.28(11) ?
Mn1 N2 C10 C9 . . . . 2.2(2) ?
Mn1 N3 C12 C11 . . . . 5.76(19) ?
Mn1 N3 C12 C13 . . . . -172.45(13) ?
Mn1 N3 C20 C15 . . . . 170.56(12) ?
Mn1 N3 C20 C19 . . . . -10.9(2) ?
C21 C22 O3 Mn1 . . . . 37.8(4) ?
C21 N1 C1 C2 . . . . 90.3(2) ?
C21 N1 C11 C12 . . . . -157.0(2) ?
C22 C21 N1 Mn1 . . . . 43.1(3) ?
C22 C21 N1 C1 . . . . -78.6(3) ?
C22 C21 N1 C11 . . . . 157.5(2) ?
C21B C22B O3B Mn1 . . . . -52.1(17) ?
C21B N1 C1 C2 . . . . 87.2(7) ?
C21B N1 C11 C12 . . . . -171.7(6) ?
C22B C21B N1 Mn1 . . . . -36.3(13) ?
C22B C21B N1 C1 . . . . -151.4(10) ?
C22B C21B N1 C11 . . . . 90.1(11) ?
N1 C21 C22 O3 . . . . -55.1(5) ?
N1 C21B C22B O3B . . . . 56.6(17) ?
N1 C1 C2 N2 . . . . 24.6(2) ?
N1 C1 C2 C3 . . . . -159.00(16) ?
N1 C11 C12 N3 . . . . 26.3(2) ?
N1 C11 C12 C13 . . . . -155.37(16) ?
N2 C2 C3 C4 . . . . 0.2(3) ?
N3 C12 C13 C14 . . . . 1.0(3) ?
C1 N1 C11 C12 . . . . 74.87(17) ?
C1 C2 C3 C4 . . . . -176.00(18) ?
C2 N2 C10 C5 . . . . -1.5(2) ?
C2 N2 C10 C9 . . . . 177.96(16) ?
C2 C3 C4 C5 . . . . -1.9(3) ?
C3 C4 C5 C6 . . . . -178.02(18) ?
C3 C4 C5 C10 . . . . 1.9(3) ?
C4 C5 C6 C7 . . . . 179.84(18) ?
C4 C5 C10 N2 . . . . -0.2(2) ?
C4 C5 C10 C9 . . . . -179.62(16) ?
C5 C6 C7 C8 . . . . -0.5(3) ?
C6 C5 C10 N2 . . . . 179.71(15) ?
C6 C5 C10 C9 . . . . 0.3(2) ?
C6 C7 C8 C9 . . . . 0.8(3) ?
C7 C8 C9 C10 . . . . -0.6(3) ?
C8 C9 C10 N2 . . . . -179.42(17) ?
C8 C9 C10 C5 . . . . 0.0(3) ?
C10 N2 C2 C1 . . . . 177.65(15) ?
C10 N2 C2 C3 . . . . 1.5(2) ?
C10 C5 C6 C7 . . . . 0.0(3) ?
C11 N1 C1 C2 . . . . -145.12(15) ?
C11 C12 C13 C14 . . . . -177.15(16) ?
C12 N3 C20 C15 . . . . -1.5(2) ?
C12 N3 C20 C19 . . . . 177.03(15) ?
C12 C13 C14 C15 . . . . -1.9(3) ?
C13 C14 C15 C16 . . . . -177.40(17) ?
C13 C14 C15 C20 . . . . 1.1(3) ?
C14 C15 C16 C17 . . . . 177.64(18) ?
C14 C15 C20 N3 . . . . 0.6(2) ?
C14 C15 C20 C19 . . . . -177.92(16) ?
C15 C16 C17 C18 . . . . 0.3(3) ?
C16 C15 C20 N3 . . . . 179.20(16) ?
C16 C15 C20 C19 . . . . 0.6(2) ?
C16 C17 C18 C19 . . . . 0.5(3) ?
C17 C18 C19 C20 . . . . -0.7(3) ?
C18 C19 C20 N3 . . . . -178.44(16) ?
C18 C19 C20 C15 . . . . 0.1(3) ?
C20 N3 C12 C11 . . . . 178.90(14) ?
C20 N3 C12 C13 . . . . 0.7(2) ?
C20 C15 C16 C17 . . . . -0.9(3) ?
C1A C2A C3A C4A . . . . -1.0(3) ?
C2A C1A C6A C5A . . . . 1.9(3) ?
C2A C1A B1 C7A . . . . -110.51(19) ?
C2A C1A B1 C13A . . . . 10.7(2) ?
C2A C1A B1 C19A . . . . 130.17(18) ?
C2A C3A C4A C5A . . . . 0.9(3) ?
C3A C4A C5A C6A . . . . 0.5(3) ?
C4A C5A C6A C1A . . . . -2.0(3) ?
C6A C1A C2A C3A . . . . -0.4(3) ?
C6A C1A B1 C7A . . . . 69.80(19) ?
C6A C1A B1 C13A . . . . -168.96(15) ?
C6A C1A B1 C19A . . . . -49.5(2) ?
C7A C8A C9A C10A . . . . 0.2(4) ?
C8A C7A C12A C11A . . . . -0.4(3) ?
C8A C7A B1 C1A . . . . -23.7(2) ?
C8A C7A B1 C13A . . . . -144.17(16) ?
C8A C7A B1 C19A . . . . 95.89(19) ?
C8A C9A C10A C11A . . . . 0.1(4) ?
C9A C10A C11A C12A . . . . -0.5(3) ?
C10A C11A C12A C7A . . . . 0.7(3) ?
C12A C7A C8A C9A . . . . 0.0(3) ?
C12A C7A B1 C1A . . . . 160.32(15) ?
C12A C7A B1 C13A . . . . 39.9(2) ?
C12A C7A B1 C19A . . . . -80.09(18) ?
C13A C14A C15A C16A . . . . 0.8(3) ?
C14A C13A C18A C17A . . . . -0.9(3) ?
C14A C13A B1 C1A . . . . -85.78(19) ?
C14A C13A B1 C7A . . . . 36.2(2) ?
C14A C13A B1 C19A . . . . 155.34(15) ?
C14A C15A C16A C17A . . . . -1.0(3) ?
C15A C16A C17A C18A . . . . 0.2(3) ?
C16A C17A C18A C13A . . . . 0.7(3) ?
C18A C13A C14A C15A . . . . 0.1(3) ?
C18A C13A B1 C1A . . . . 90.51(18) ?
C18A C13A B1 C7A . . . . -147.51(16) ?
C18A C13A B1 C19A . . . . -28.4(2) ?
C19A C20A C21A C22A . . . . 0.4(3) ?
C20A C19A C24A C23A . . . . 0.4(2) ?
C20A C19A B1 C1A . . . . 148.13(15) ?
C20A C19A B1 C7A . . . . 27.0(2) ?
C20A C19A B1 C13A . . . . -93.08(18) ?
C20A C21A C22A C23A . . . . -0.1(3) ?
C21A C22A C23A C24A . . . . 0.0(3) ?
C22A C23A C24A C19A . . . . -0.2(3) ?
C24A C19A C20A C21A . . . . -0.5(2) ?
C24A C19A B1 C1A . . . . -32.7(2) ?
C24A C19A B1 C7A . . . . -153.78(15) ?
C24A C19A B1 C13A . . . . 86.09(18) ?
B1 C1A C2A C3A . . . . 179.91(19) ?
B1 C1A C6A C5A . . . . -178.38(16) ?
B1 C7A C8A C9A . . . . -176.23(19) ?
B1 C7A C12A C11A . . . . 175.92(16) ?
B1 C13A C14A C15A . . . . 176.65(17) ?
B1 C13A C18A C17A . . . . -177.39(17) ?
B1 C19A C20A C21A . . . . 178.73(16) ?
B1 C19A C24A C23A . . . . -178.84(16) ?
_cod_database_fobs_code 2243927