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#$Date: 2024-01-06 11:00:55 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062875
loop_
_publ_author_name
'Mikhailenko, Maxim V.'
'Ivanov, Vladislav V.'
'Faraonov, Maxim A.'
'Kuzmin, Aleksey V.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Manganese(ii) complexes of hexaazatrinaphthylene and
 hexaazatrianthracene: synthesis, structure and properties
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22339
_journal_page_last               22349
_journal_paper_doi               10.1039/D3NJ04615J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H32 Mn N8 S4'
_chemical_formula_sum            'C34 H32 Mn N8 S4'
_chemical_formula_weight         735.85
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.308(4)
_cell_length_b                   9.972(8)
_cell_length_c                   18.407(4)
_cell_measurement_reflns_used    8932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4620
_cell_measurement_theta_min      2.7590
_cell_volume                     3451(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27201
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_min         2.166
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8233
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+26.3801P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6147
_reflns_number_total             8233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04615j2.cif
_cod_data_source_block           HATNAMndtc2
_cod_depositor_comments
'Adding full bibliography for 7062874--7062878.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062875
_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   0.789
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-2
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6347(3) -0.4358(5) 0.4049(3) 0.0178(8) Uani 1 1 d . U . . .
N2 N 0.7100(3) -0.2491(5) 0.5033(3) 0.0194(9) Uani 1 1 d . U . . .
N3 N 0.6371(3) -0.0879(5) 0.5901(3) 0.0196(10) Uani 1 1 d . U . . .
N4 N 0.4911(3) -0.1070(5) 0.5717(3) 0.0187(9) Uani 1 1 d . U . . .
N5 N 0.4160(3) -0.3087(5) 0.4749(3) 0.0163(9) Uani 1 1 d . U . . .
N6 N 0.4855(3) -0.4674(5) 0.3941(3) 0.0158(9) Uani 1 1 d . U . . .
C1 C 0.5993(3) -0.3627(6) 0.4454(3) 0.0157(10) Uani 1 1 d . U . . .
C2 C 0.6393(3) -0.2603(6) 0.4981(3) 0.0165(10) Uani 1 1 d . U . . .
C3 C 0.6028(3) -0.1769(6) 0.5420(3) 0.0178(10) Uani 1 1 d . U . . .
C4 C 0.5244(3) -0.1904(6) 0.5326(3) 0.0156(10) Uani 1 1 d . U . . .
C5 C 0.4862(3) -0.2901(6) 0.4840(3) 0.0136(9) Uani 1 1 d . U . . .
C6 C 0.5237(3) -0.3775(6) 0.4396(3) 0.0138(9) Uani 1 1 d . U . . .
C7 C 0.5205(3) -0.5419(6) 0.3508(3) 0.0159(10) Uani 1 1 d . U . . .
C8 C 0.4801(3) -0.6370(6) 0.2995(3) 0.0196(11) Uani 1 1 d . U . . .
H8 H 0.4310 -0.6504 0.2976 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5134(3) -0.7088(7) 0.2531(4) 0.0248(13) Uani 1 1 d . U . . .
H9 H 0.4867 -0.7705 0.2184 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5871(4) -0.6916(7) 0.2566(4) 0.0273(14) Uani 1 1 d . U . . .
H10 H 0.6088 -0.7411 0.2236 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6279(3) -0.6045(7) 0.3070(4) 0.0239(12) Uani 1 1 d . U . . .
H11 H 0.6774 -0.5961 0.3094 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5954(3) -0.5269(6) 0.3555(3) 0.0158(10) Uani 1 1 d . U . . .
C13 C 0.7465(3) -0.1591(6) 0.5549(3) 0.0191(11) Uani 1 1 d . U . . .
C14 C 0.8219(4) -0.1496(8) 0.5671(4) 0.0327(16) Uani 1 1 d . U . . .
H14 H 0.8470 -0.2026 0.5387 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8583(4) -0.0614(8) 0.6212(4) 0.0400(19) Uani 1 1 d . U . . .
H15 H 0.9085 -0.0543 0.6296 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8210(4) 0.0187(8) 0.6646(4) 0.0358(17) Uani 1 1 d . U . . .
H16 H 0.8466 0.0771 0.7019 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7486(4) 0.0111(7) 0.6522(4) 0.0283(14) Uani 1 1 d . U . . .
H17 H 0.7243 0.0668 0.6801 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7093(3) -0.0784(6) 0.5987(3) 0.0205(11) Uani 1 1 d . U . . .
C19 C 0.4195(3) -0.1238(6) 0.5622(3) 0.0153(10) Uani 1 1 d . U . . .
C20 C 0.3806(3) -0.0371(7) 0.6017(3) 0.0224(12) Uani 1 1 d . U . . .
H20 H 0.4047 0.0313 0.6336 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3083(3) -0.0540(7) 0.5929(3) 0.0236(12) Uani 1 1 d . U . . .
H21 H 0.2830 0.0033 0.6189 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2708(4) -0.1562(7) 0.5454(4) 0.0255(13) Uani 1 1 d . U . . .
H22 H 0.2209 -0.1655 0.5398 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3064(3) -0.2415(7) 0.5074(3) 0.0212(12) Uani 1 1 d . U . . .
H23 H 0.2815 -0.3106 0.4767 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3811(3) -0.2249(6) 0.5146(3) 0.0162(10) Uani 1 1 d . U . . .
Mn Mn 0.75562(5) -0.37145(9) 0.41288(5) 0.0169(2) Uani 1 1 d . U . . .
S1 S 0.82012(10) -0.56998(18) 0.36155(10) 0.0310(4) Uani 1 1 d . U . . .
S2 S 0.84196(9) -0.49116(19) 0.52101(9) 0.0283(4) Uani 1 1 d . U . . .
S3 S 0.70169(8) -0.25218(16) 0.28889(8) 0.0193(3) Uani 1 1 d . U . . .
S4 S 0.84607(8) -0.19651(18) 0.38281(10) 0.0252(4) Uani 1 1 d . U . . .
C25 C 0.8693(4) -0.5818(7) 0.4521(4) 0.0324(13) Uani 1 1 d D U . . .
C26 C 0.7841(3) -0.1742(6) 0.2988(3) 0.0172(10) Uani 1 1 d . U . . .
N7A N 0.9224(5) -0.6763(11) 0.4535(6) 0.028(2) Uani 0.4992 1 d D U P A 1
C27A C 0.9390(8) -0.7540(14) 0.3906(7) 0.032(3) Uani 0.4992 1 d D U P A 1
H27A H 0.8939 -0.7796 0.3558 0.038 Uiso 0.4992 1 calc R U P A 1
H27B H 0.9640 -0.8375 0.4105 0.038 Uiso 0.4992 1 calc R U P A 1
C28A C 0.9845(7) -0.6782(15) 0.3479(8) 0.034(3) Uani 0.4992 1 d . U P A 1
H28A H 0.9935 -0.7346 0.3074 0.050 Uiso 0.4992 1 calc R U P A 1
H28B H 1.0299 -0.6545 0.3816 0.050 Uiso 0.4992 1 calc R U P A 1
H28C H 0.9598 -0.5963 0.3269 0.050 Uiso 0.4992 1 calc R U P A 1
C29A C 0.9732(7) -0.6922(15) 0.5270(6) 0.029(3) Uani 0.4992 1 d D U P A 1
H29A H 0.9736 -0.6100 0.5572 0.035 Uiso 0.4992 1 calc R U P A 1
H29B H 1.0218 -0.7072 0.5197 0.035 Uiso 0.4992 1 calc R U P A 1
C30A C 0.9499(8) -0.8118(16) 0.5670(9) 0.036(3) Uani 0.4992 1 d . U P A 1
H30A H 0.9825 -0.8227 0.6159 0.054 Uiso 0.4992 1 calc R U P A 1
H30B H 0.9506 -0.8930 0.5373 0.054 Uiso 0.4992 1 calc R U P A 1
H30C H 0.9016 -0.7965 0.5737 0.054 Uiso 0.4992 1 calc R U P A 1
N7B N 0.9349(5) -0.6390(13) 0.4830(6) 0.034(3) Uani 0.5008 1 d D U P A 2
C27B C 0.9673(7) -0.7259(15) 0.4339(9) 0.037(3) Uani 0.5008 1 d D U P A 2
H27C H 0.9526 -0.6928 0.3819 0.045 Uiso 0.5008 1 calc R U P A 2
H27D H 1.0197 -0.7187 0.4494 0.045 Uiso 0.5008 1 calc R U P A 2
C28B C 0.9472(13) -0.8652(19) 0.4359(13) 0.072(7) Uani 0.5008 1 d . U P A 2
H28D H 0.9699 -0.9173 0.4025 0.108 Uiso 0.5008 1 calc R U P A 2
H28E H 0.8954 -0.8734 0.4196 0.108 Uiso 0.5008 1 calc R U P A 2
H28F H 0.9628 -0.8993 0.4869 0.108 Uiso 0.5008 1 calc R U P A 2
C29B C 0.9760(7) -0.6333(16) 0.5618(6) 0.034(3) Uani 0.5008 1 d D U P A 2
H29C H 0.9715 -0.5418 0.5810 0.041 Uiso 0.5008 1 calc R U P A 2
H29D H 1.0269 -0.6478 0.5625 0.041 Uiso 0.5008 1 calc R U P A 2
C30B C 0.9543(8) -0.7342(17) 0.6160(9) 0.039(4) Uani 0.5008 1 d . U P A 2
H30D H 0.9840 -0.7206 0.6662 0.059 Uiso 0.5008 1 calc R U P A 2
H30E H 0.9609 -0.8258 0.5994 0.059 Uiso 0.5008 1 calc R U P A 2
H30F H 0.9043 -0.7205 0.6168 0.059 Uiso 0.5008 1 calc R U P A 2
N8 N 0.7990(2) -0.0989(5) 0.2434(3) 0.0223(10) Uani 1 1 d D U . . .
C31 C 0.7432(3) -0.0646(7) 0.1759(3) 0.0255(13) Uani 1 1 d D U . . .
H31A H 0.7101 -0.1412 0.1627 0.031 Uiso 1 1 calc R U . . .
H31B H 0.7657 -0.0480 0.1335 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7016(4) 0.0595(7) 0.1892(4) 0.0298(15) Uani 1 1 d . U . . .
H32A H 0.6650 0.0794 0.1442 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7341 0.1359 0.2011 0.045 Uiso 1 1 calc R U . . .
H32C H 0.6790 0.0429 0.2310 0.045 Uiso 1 1 calc R U . . .
C33A C 0.8728(7) -0.048(3) 0.2512(17) 0.026(3) Uani 0.5413 1 d D U P B 1
H33A H 0.8702 0.0369 0.2230 0.031 Uiso 0.5413 1 calc R U P B 1
H33B H 0.8922 -0.0266 0.3044 0.031 Uiso 0.5413 1 calc R U P B 1
C34A C 0.9229(7) -0.1340(17) 0.2270(8) 0.042(4) Uani 0.5413 1 d . U P B 1
H34A H 0.9688 -0.0881 0.2341 0.063 Uiso 0.5413 1 calc R U P B 1
H34B H 0.9053 -0.1556 0.1741 0.063 Uiso 0.5413 1 calc R U P B 1
H34C H 0.9287 -0.2169 0.2564 0.063 Uiso 0.5413 1 calc R U P B 1
C33B C 0.8680(8) -0.035(4) 0.241(3) 0.037(6) Uani 0.4587 1 d D U P B 2
H33C H 0.9023 -0.0606 0.2873 0.044 Uiso 0.4587 1 calc R U P B 2
H33D H 0.8845 -0.0770 0.1992 0.044 Uiso 0.4587 1 calc R U P B 2
C34B C 0.8750(8) 0.1084(15) 0.2328(9) 0.032(3) Uani 0.4587 1 d . U P B 2
H34D H 0.9251 0.1309 0.2364 0.048 Uiso 0.4587 1 calc R U P B 2
H34E H 0.8580 0.1547 0.2724 0.048 Uiso 0.4587 1 calc R U P B 2
H34F H 0.8467 0.1368 0.1841 0.048 Uiso 0.4587 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C12 116.8(5) . . ?
C1 N1 Mn 115.8(4) . . ?
C12 N1 Mn 126.7(4) . . ?
C2 N2 C13 116.9(5) . . ?
C2 N2 Mn 115.8(4) . . ?
C13 N2 Mn 126.9(4) . . ?
C3 N3 C18 117.8(5) . . ?
C4 N4 C19 116.5(5) . . ?
C5 N5 C24 116.8(5) . . ?
C6 N6 C7 117.1(5) . . ?
N1 C1 C6 122.6(5) . . ?
N1 C1 C2 118.7(5) . . ?
C6 C1 C2 118.7(5) . . ?
N2 C2 C3 121.6(5) . . ?
N2 C2 C1 117.8(5) . . ?
C3 C2 C1 120.6(5) . . ?
N3 C3 C2 121.7(5) . . ?
N3 C3 C4 118.7(5) . . ?
C2 C3 C4 119.6(5) . . ?
N4 C4 C5 121.4(5) . . ?
N4 C4 C3 118.4(5) . . ?
C5 C4 C3 120.2(5) . . ?
N5 C5 C4 122.6(5) . . ?
N5 C5 C6 117.0(5) . . ?
C4 C5 C6 120.4(5) . . ?
N6 C6 C1 121.3(5) . . ?
N6 C6 C5 118.1(5) . . ?
C1 C6 C5 120.6(5) . . ?
N6 C7 C8 118.2(5) . . ?
N6 C7 C12 122.0(5) . . ?
C8 C7 C12 119.7(5) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N1 C12 C11 120.8(5) . . ?
N1 C12 C7 120.1(5) . . ?
C11 C12 C7 119.0(5) . . ?
N2 C13 C14 119.7(6) . . ?
N2 C13 C18 120.5(5) . . ?
C14 C13 C18 119.8(6) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N3 C18 C17 119.6(6) . . ?
N3 C18 C13 121.4(5) . . ?
C17 C18 C13 119.0(6) . . ?
N4 C19 C24 122.3(5) . . ?
N4 C19 C20 119.3(5) . . ?
C24 C19 C20 118.3(5) . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N5 C24 C19 120.3(5) . . ?
N5 C24 C23 119.0(5) . . ?
C19 C24 C23 120.8(5) . . ?
N2 Mn N1 70.75(17) . . ?
N2 Mn S3 104.07(14) . . ?
N1 Mn S3 82.97(13) . . ?
N2 Mn S2 88.55(14) . . ?
N1 Mn S2 111.91(13) . . ?
S3 Mn S2 163.30(6) . . ?
N2 Mn S4 100.19(14) . . ?
N1 Mn S4 148.77(13) . . ?
S3 Mn S4 70.06(6) . . ?
S2 Mn S4 97.27(7) . . ?
N2 Mn S1 156.36(14) . . ?
N1 Mn S1 108.15(14) . . ?
S3 Mn S1 99.12(7) . . ?
S2 Mn S1 69.67(7) . . ?
S4 Mn S1 91.86(8) . . ?
C25 S1 Mn 84.6(3) . . ?
C25 S2 Mn 85.9(2) . . ?
C26 S3 Mn 86.4(2) . . ?
C26 S4 Mn 85.2(2) . . ?
N7A C25 S1 107.8(6) . . ?
N7B C25 S1 132.4(7) . . ?
N7A C25 S2 133.4(7) . . ?
N7B C25 S2 108.5(6) . . ?
S1 C25 S2 118.6(4) . . ?
N8 C26 S4 121.4(4) . . ?
N8 C26 S3 121.0(4) . . ?
S4 C26 S3 117.6(3) . . ?
C25 N7A C27A 129.0(9) . . ?
C25 N7A C29A 114.8(8) . . ?
C27A N7A C29A 115.9(9) . . ?
N7A C27A C28A 113.5(12) . . ?
N7A C27A H27A 108.9 . . ?
C28A C27A H27A 108.9 . . ?
N7A C27A H27B 108.9 . . ?
C28A C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N7A C29A C30A 108.5(12) . . ?
N7A C29A H29A 110.0 . . ?
C30A C29A H29A 110.0 . . ?
N7A C29A H29B 110.0 . . ?
C30A C29A H29B 110.0 . . ?
H29A C29A H29B 108.4 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C25 N7B C27B 117.5(9) . . ?
C25 N7B C29B 128.1(9) . . ?
C27B N7B C29B 114.2(10) . . ?
C28B C27B N7B 113.0(14) . . ?
C28B C27B H27C 109.0 . . ?
N7B C27B H27C 109.0 . . ?
C28B C27B H27D 109.0 . . ?
N7B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N7B C29B C30B 116.3(13) . . ?
N7B C29B H29C 108.2 . . ?
C30B C29B H29C 108.2 . . ?
N7B C29B H29D 108.2 . . ?
C30B C29B H29D 108.2 . . ?
H29C C29B H29D 107.4 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C26 N8 C31 121.4(5) . . ?
C26 N8 C33B 127.6(15) . . ?
C31 N8 C33B 111.0(15) . . ?
C26 N8 C33A 118.7(11) . . ?
C31 N8 C33A 119.9(12) . . ?
N8 C31 C32 111.1(5) . . ?
N8 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N8 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33A N8 117.7(18) . . ?
C34A C33A H33A 107.9 . . ?
N8 C33A H33A 107.9 . . ?
C34A C33A H33B 107.9 . . ?
N8 C33A H33B 107.9 . . ?
H33A C33A H33B 107.2 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C34B C33B N8 122(2) . . ?
C34B C33B H33C 106.7 . . ?
N8 C33B H33C 106.7 . . ?
C34B C33B H33D 106.7 . . ?
N8 C33B H33D 106.7 . . ?
H33C C33B H33D 106.6 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.337(7) . ?
N1 C12 1.383(8) . ?
N1 Mn 2.393(5) . ?
N2 C2 1.351(7) . ?
N2 C13 1.378(8) . ?
N2 Mn 2.388(5) . ?
N3 C3 1.321(8) . ?
N3 C18 1.368(8) . ?
N4 C4 1.353(7) . ?
N4 C19 1.365(8) . ?
N5 C5 1.340(7) . ?
N5 C24 1.383(7) . ?
N6 C6 1.330(7) . ?
N6 C7 1.373(7) . ?
C1 C6 1.448(8) . ?
C1 C2 1.496(8) . ?
C2 C3 1.450(8) . ?
C3 C4 1.490(8) . ?
C4 C5 1.426(8) . ?
C5 C6 1.489(8) . ?
C7 C8 1.437(8) . ?
C7 C12 1.437(8) . ?
C8 C9 1.381(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.431(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.425(9) . ?
C13 C18 1.442(8) . ?
C14 C15 1.393(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.434(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(9) . ?
C17 H17 0.9500 . ?
C19 C24 1.427(8) . ?
C19 C20 1.445(8) . ?
C20 C21 1.377(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.427(8) . ?
C23 H23 0.9500 . ?
Mn S3 2.5740(19) . ?
Mn S2 2.580(2) . ?
Mn S4 2.615(2) . ?
Mn S1 2.627(2) . ?
S1 C25 1.725(8) . ?
S2 C25 1.735(8) . ?
S3 C26 1.743(6) . ?
S4 C26 1.740(6) . ?
C25 N7A 1.387(9) . ?
C25 N7B 1.387(9) . ?
C26 N8 1.349(8) . ?
N7A C27A 1.488(5) . ?
N7A C29A 1.488(5) . ?
C27A C28A 1.51(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.522(19) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
N7B C27B 1.488(5) . ?
N7B C29B 1.488(5) . ?
C27B C28B 1.44(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.54(2) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N8 C31 1.488(5) . ?
N8 C33B 1.488(5) . ?
N8 C33A 1.488(5) . ?
C31 C32 1.525(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A C34A 1.44(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C33B C34B 1.44(4) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C6 0.9(8) . . . . ?
Mn N1 C1 C6 172.1(4) . . . . ?
C12 N1 C1 C2 -178.4(5) . . . . ?
Mn N1 C1 C2 -7.2(7) . . . . ?
C13 N2 C2 C3 2.9(8) . . . . ?
Mn N2 C2 C3 -170.9(4) . . . . ?
C13 N2 C2 C1 -176.8(5) . . . . ?
Mn N2 C2 C1 9.4(7) . . . . ?
N1 C1 C2 N2 -1.5(8) . . . . ?
C6 C1 C2 N2 179.2(5) . . . . ?
N1 C1 C2 C3 178.8(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C18 N3 C3 C2 -1.4(8) . . . . ?
C18 N3 C3 C4 179.1(5) . . . . ?
N2 C2 C3 N3 -1.2(9) . . . . ?
C1 C2 C3 N3 178.5(5) . . . . ?
N2 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C19 N4 C4 C5 0.1(8) . . . . ?
C19 N4 C4 C3 -179.2(5) . . . . ?
N3 C3 C4 N4 2.5(8) . . . . ?
C2 C3 C4 N4 -177.0(5) . . . . ?
N3 C3 C4 C5 -176.8(5) . . . . ?
C2 C3 C4 C5 3.7(8) . . . . ?
C24 N5 C5 C4 0.7(8) . . . . ?
C24 N5 C5 C6 -178.3(5) . . . . ?
N4 C4 C5 N5 -1.0(9) . . . . ?
C3 C4 C5 N5 178.3(5) . . . . ?
N4 C4 C5 C6 177.9(5) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C7 N6 C6 C1 -2.4(8) . . . . ?
C7 N6 C6 C5 176.6(5) . . . . ?
N1 C1 C6 N6 1.2(9) . . . . ?
C2 C1 C6 N6 -179.6(5) . . . . ?
N1 C1 C6 C5 -177.8(5) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
N5 C5 C6 N6 0.1(8) . . . . ?
C4 C5 C6 N6 -178.8(5) . . . . ?
N5 C5 C6 C1 179.2(5) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C6 N6 C7 C8 -178.2(5) . . . . ?
C6 N6 C7 C12 1.7(8) . . . . ?
N6 C7 C8 C9 177.1(6) . . . . ?
C12 C7 C8 C9 -2.7(9) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C9 C10 C11 0.9(11) . . . . ?
C9 C10 C11 C12 -1.7(10) . . . . ?
C1 N1 C12 C11 176.6(5) . . . . ?
Mn N1 C12 C11 6.5(8) . . . . ?
C1 N1 C12 C7 -1.6(8) . . . . ?
Mn N1 C12 C7 -171.7(4) . . . . ?
C10 C11 C12 N1 -178.0(6) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
N6 C7 C12 N1 0.3(9) . . . . ?
C8 C7 C12 N1 -179.8(5) . . . . ?
N6 C7 C12 C11 -177.9(5) . . . . ?
C8 C7 C12 C11 2.0(8) . . . . ?
C2 N2 C13 C14 175.4(6) . . . . ?
Mn N2 C13 C14 -11.6(8) . . . . ?
C2 N2 C13 C18 -2.0(8) . . . . ?
Mn N2 C13 C18 171.0(4) . . . . ?
N2 C13 C14 C15 -177.8(7) . . . . ?
C18 C13 C14 C15 -0.3(11) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C15 C16 C17 C18 2.1(12) . . . . ?
C3 N3 C18 C17 -177.0(6) . . . . ?
C3 N3 C18 C13 2.3(9) . . . . ?
C16 C17 C18 N3 177.0(7) . . . . ?
C16 C17 C18 C13 -2.2(10) . . . . ?
N2 C13 C18 N3 -0.5(9) . . . . ?
C14 C13 C18 N3 -178.0(6) . . . . ?
N2 C13 C18 C17 178.7(6) . . . . ?
C14 C13 C18 C17 1.3(9) . . . . ?
C4 N4 C19 C24 1.0(8) . . . . ?
C4 N4 C19 C20 -179.3(5) . . . . ?
N4 C19 C20 C21 -179.5(6) . . . . ?
C24 C19 C20 C21 0.2(9) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C5 N5 C24 C19 0.4(8) . . . . ?
C5 N5 C24 C23 -179.5(5) . . . . ?
N4 C19 C24 N5 -1.3(9) . . . . ?
C20 C19 C24 N5 179.0(5) . . . . ?
N4 C19 C24 C23 178.6(5) . . . . ?
C20 C19 C24 C23 -1.1(8) . . . . ?
C22 C23 C24 N5 -178.4(6) . . . . ?
C22 C23 C24 C19 1.7(9) . . . . ?
Mn S1 C25 N7A -173.9(7) . . . . ?
Mn S1 C25 N7B -159.8(10) . . . . ?
Mn S1 C25 S2 10.7(4) . . . . ?
Mn S2 C25 N7A 175.2(10) . . . . ?
Mn S2 C25 N7B 161.7(8) . . . . ?
Mn S2 C25 S1 -10.9(4) . . . . ?
Mn S4 C26 N8 -172.1(5) . . . . ?
Mn S4 C26 S3 8.2(3) . . . . ?
Mn S3 C26 N8 172.0(5) . . . . ?
Mn S3 C26 S4 -8.4(3) . . . . ?
N7B C25 N7A C27A -155(3) . . . . ?
S1 C25 N7A C27A 2.1(16) . . . . ?
S2 C25 N7A C27A 176.4(10) . . . . ?
N7B C25 N7A C29A 19.1(16) . . . . ?
S1 C25 N7A C29A 176.0(9) . . . . ?
S2 C25 N7A C29A -9.6(16) . . . . ?
C25 N7A C27A C28A 83.1(17) . . . . ?
C29A N7A C27A C28A -90.8(15) . . . . ?
C25 N7A C29A C30A 97.3(13) . . . . ?
C27A N7A C29A C30A -88.0(15) . . . . ?
N7A C25 N7B C27B 19.4(15) . . . . ?
S1 C25 N7B C27B -10.9(18) . . . . ?
S2 C25 N7B C27B 177.9(10) . . . . ?
N7A C25 N7B C29B -156(3) . . . . ?
S1 C25 N7B C29B 174.0(11) . . . . ?
S2 C25 N7B C29B 2.8(17) . . . . ?
C25 N7B C27B C28B -90.0(19) . . . . ?
C29B N7B C27B C28B 85.7(19) . . . . ?
C25 N7B C29B C30B 82.0(18) . . . . ?
C27B N7B C29B C30B -93.1(16) . . . . ?
S4 C26 N8 C31 -171.6(5) . . . . ?
S3 C26 N8 C31 8.1(8) . . . . ?
S4 C26 N8 C33B 5(2) . . . . ?
S3 C26 N8 C33B -175(2) . . . . ?
S4 C26 N8 C33A 7.6(15) . . . . ?
S3 C26 N8 C33A -172.8(14) . . . . ?
C26 N8 C31 C32 85.1(7) . . . . ?
C33B N8 C31 C32 -92(2) . . . . ?
C33A N8 C31 C32 -94.0(15) . . . . ?
C26 N8 C33A C34A 87(2) . . . . ?
C31 N8 C33A C34A -94(2) . . . . ?
C33B N8 C33A C34A -105(20) . . . . ?
C26 N8 C33B C34B -121(3) . . . . ?
C31 N8 C33B C34B 56(4) . . . . ?
C33A N8 C33B C34B -134(22) . . . . ?
