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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/7/06/28/7062874.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_7062874
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
'C36 H18 Mn3 N6 Cl6, 2(C25 H30 N3), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C110 H94 Cl14 Mn3 N12'
_chemical_formula_weight         2245.09
_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_date             2023-06-19
_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                 94.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7104(2)
_cell_length_b                   35.5713(9)
_cell_length_c                   21.6332(5)
_cell_measurement_reflns_used    16932
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.0120
_cell_measurement_theta_min      2.2730
_cell_volume                     10512.4(4)
_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_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.406
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87164
_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            black
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             4604
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1450
_refine_ls_number_reflns         25271
_refine_ls_number_restraints     958
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0878
_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/[σ²(Fo²)+(0.0881P)²+25.9450P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14310
_reflns_number_total             25271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04615j2.cif
_cod_data_source_block           Ph(NaphthN2)3-3MnCl2-2CV-4DCB
_cod_depositor_comments
'Adding full bibliography for 7062874--7062878.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062874
_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   0.742
_shelx_estimated_absorpt_t_max   0.966
_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
Mn1 Mn 0.73956(5) 0.60600(2) 0.04108(3) 0.02693(17) Uani 1 1 d . U . . .
Mn2 Mn 0.76989(5) 0.49459(2) 0.31355(3) 0.03108(19) Uani 1 1 d . U . . .
Mn3 Mn 0.63098(6) 0.68499(2) 0.32788(3) 0.0367(2) Uani 1 1 d . U . . .
Cl01 Cl 0.60252(8) 0.58152(4) -0.01468(6) 0.0366(3) Uani 1 1 d . U . . .
Cl02 Cl 0.84384(10) 0.63052(5) -0.02626(6) 0.0483(4) Uani 1 1 d . U . . .
Cl03 Cl 0.68188(10) 0.44014(4) 0.31950(6) 0.0404(3) Uani 1 1 d . U . . .
Cl04 Cl 0.92345(10) 0.49118(6) 0.36504(7) 0.0675(5) Uani 1 1 d . U . . .
Cl05 Cl 0.47679(11) 0.70528(6) 0.34446(9) 0.0722(6) Uani 1 1 d . U . . .
Cl06 Cl 0.76149(10) 0.71501(4) 0.38209(7) 0.0468(3) Uani 1 1 d . U . . .
N11 N 0.7128(3) 0.63946(12) 0.12121(17) 0.0285(7) Uani 1 1 d . U . . .
N12 N 0.7795(3) 0.56765(11) 0.11745(17) 0.0271(7) Uani 1 1 d . U . . .
N13 N 0.7735(3) 0.52107(11) 0.22407(16) 0.0264(7) Uani 1 1 d . U . . .
N14 N 0.6992(3) 0.54787(12) 0.32695(17) 0.0311(7) Uani 1 1 d . U . . .
N15 N 0.6427(3) 0.62465(13) 0.33205(17) 0.0327(7) Uani 1 1 d . U . . .
N16 N 0.6740(3) 0.67056(12) 0.23748(18) 0.0313(7) Uani 1 1 d . U . . .
C101 C 0.7163(3) 0.61869(14) 0.1732(2) 0.0269(8) Uani 1 1 d . U . . .
C102 C 0.7475(3) 0.58027(14) 0.1707(2) 0.0249(8) Uani 1 1 d . U . . .
C103 C 0.7445(3) 0.55704(14) 0.2238(2) 0.0253(8) Uani 1 1 d . U . . .
C104 C 0.7059(3) 0.57136(14) 0.2795(2) 0.0272(8) Uani 1 1 d . U . . .
C105 C 0.6795(3) 0.60936(14) 0.2822(2) 0.0283(8) Uani 1 1 d . U . . .
C106 C 0.6909(3) 0.63422(15) 0.2302(2) 0.0285(8) Uani 1 1 d . U . . .
C107 C 0.6801(3) 0.69357(15) 0.1866(2) 0.0327(9) Uani 1 1 d . U . . .
C108 C 0.6707(4) 0.73175(15) 0.1922(2) 0.0379(10) Uani 1 1 d . U . . .
H108 H 0.6660 0.7423 0.2322 0.046 Uiso 1 1 calc R U . . .
C109 C 0.6681(4) 0.75574(16) 0.1407(3) 0.0396(10) Uani 1 1 d . U . . .
C110 C 0.6601(4) 0.79580(16) 0.1461(3) 0.0476(12) Uani 1 1 d . U . . .
H110 H 0.6573 0.8069 0.1859 0.057 Uiso 1 1 calc R U . . .
C111 C 0.6567(4) 0.81772(17) 0.0955(3) 0.0506(13) Uani 1 1 d . U . . .
H111 H 0.6510 0.8442 0.0999 0.061 Uiso 1 1 calc R U . . .
C112 C 0.6612(4) 0.80216(17) 0.0356(3) 0.0505(13) Uani 1 1 d . U . . .
H112 H 0.6591 0.8181 0.0003 0.061 Uiso 1 1 calc R U . . .
C113 C 0.6686(4) 0.76388(16) 0.0286(3) 0.0450(12) Uani 1 1 d . U . . .
H113 H 0.6700 0.7535 -0.0118 0.054 Uiso 1 1 calc R U . . .
C114 C 0.6742(4) 0.73980(16) 0.0807(2) 0.0380(10) Uani 1 1 d . U . . .
C115 C 0.6879(3) 0.70087(15) 0.0754(2) 0.0341(10) Uani 1 1 d . U . . .
H115 H 0.6935 0.6902 0.0355 0.041 Uiso 1 1 calc R U . . .
C116 C 0.6936(3) 0.67778(14) 0.1265(2) 0.0304(9) Uani 1 1 d . U . . .
C117 C 0.8132(3) 0.53087(14) 0.1170(2) 0.0254(8) Uani 1 1 d . U . . .
C118 C 0.8508(3) 0.51675(14) 0.0648(2) 0.0266(8) Uani 1 1 d . U . . .
H118 H 0.8567 0.5328 0.0302 0.032 Uiso 1 1 calc R U . . .
C119 C 0.8809(3) 0.47870(14) 0.0616(2) 0.0278(8) Uani 1 1 d . U . . .
C120 C 0.9188(3) 0.46308(14) 0.0080(2) 0.0321(9) Uani 1 1 d . U . . .
H120 H 0.9276 0.4787 -0.0268 0.039 Uiso 1 1 calc R U . . .
C121 C 0.9425(4) 0.42583(15) 0.0062(2) 0.0365(10) Uani 1 1 d . U . . .
H121 H 0.9675 0.4157 -0.0299 0.044 Uiso 1 1 calc R U . . .
C122 C 0.9300(4) 0.40210(16) 0.0575(2) 0.0385(11) Uani 1 1 d . U . . .
H122 H 0.9457 0.3762 0.0552 0.046 Uiso 1 1 calc R U . . .
C123 C 0.8963(4) 0.41589(15) 0.1094(2) 0.0374(10) Uani 1 1 d . U . . .
H123 H 0.8892 0.3996 0.1436 0.045 Uiso 1 1 calc R U . . .
C124 C 0.8710(3) 0.45471(14) 0.1139(2) 0.0290(8) Uani 1 1 d . U . . .
C125 C 0.8362(3) 0.46994(14) 0.1677(2) 0.0293(9) Uani 1 1 d . U . . .
H125 H 0.8322 0.4543 0.2031 0.035 Uiso 1 1 calc R U . . .
C126 C 0.8078(3) 0.50711(14) 0.1704(2) 0.0263(8) Uani 1 1 d . U . . .
C127 C 0.6571(3) 0.56208(15) 0.3787(2) 0.0320(9) Uani 1 1 d . U . . .
C128 C 0.6425(3) 0.53859(17) 0.4278(2) 0.0372(10) Uani 1 1 d . U . . .
H128 H 0.6624 0.5131 0.4264 0.045 Uiso 1 1 calc R U . . .
C129 C 0.5982(4) 0.55197(17) 0.4803(2) 0.0387(10) Uani 1 1 d . U . . .
C130 C 0.5825(4) 0.52825(19) 0.5321(2) 0.0461(12) Uani 1 1 d . U . . .
H130 H 0.6022 0.5027 0.5319 0.055 Uiso 1 1 calc R U . . .
C131 C 0.5392(4) 0.5424(2) 0.5819(2) 0.0526(13) Uani 1 1 d . U . . .
H131 H 0.5299 0.5265 0.6162 0.063 Uiso 1 1 calc R U . . .
C132 C 0.5087(4) 0.5795(2) 0.5831(2) 0.0496(12) Uani 1 1 d . U . . .
H132 H 0.4781 0.5886 0.6179 0.059 Uiso 1 1 calc R U . . .
C133 C 0.5223(4) 0.60330(19) 0.5342(2) 0.0460(12) Uani 1 1 d . U . . .
H133 H 0.5011 0.6287 0.5356 0.055 Uiso 1 1 calc R U . . .
C134 C 0.5677(3) 0.58995(17) 0.4818(2) 0.0390(10) Uani 1 1 d . U . . .
C135 C 0.5828(3) 0.61367(17) 0.4311(2) 0.0361(10) Uani 1 1 d . U . . .
H135 H 0.5621 0.6391 0.4317 0.043 Uiso 1 1 calc R U . . .
C136 C 0.6276(3) 0.60010(16) 0.3806(2) 0.0322(8) Uani 1 1 d . U . . .
N21 N 0.9250(4) 0.74346(15) 0.0990(3) 0.0634(13) Uani 1 1 d . U . . .
N22 N 1.1791(3) 0.48555(14) 0.1394(2) 0.0451(10) Uani 1 1 d . U . . .
N23 N 0.9204(3) 0.60275(17) 0.4925(2) 0.0597(14) Uani 1 1 d . U . . .
C201 C 1.0070(3) 0.61308(15) 0.2428(2) 0.0360(9) Uani 1 1 d . U . . .
C202 C 0.9865(3) 0.64619(16) 0.2065(3) 0.0376(10) Uani 1 1 d . U . . .
C203 C 0.9833(4) 0.68260(17) 0.2335(3) 0.0461(11) Uani 1 1 d . U . . .
H203 H 0.9942 0.6848 0.2773 0.055 Uiso 1 1 calc R U . . .
C204 C 0.9655(4) 0.71422(18) 0.1995(3) 0.0520(12) Uani 1 1 d . U . . .
H204 H 0.9664 0.7379 0.2198 0.062 Uiso 1 1 calc R U . . .
C205 C 0.9454(4) 0.71255(18) 0.1343(3) 0.0513(12) Uani 1 1 d . U . . .
C206 C 0.9484(4) 0.67620(17) 0.1062(3) 0.0442(11) Uani 1 1 d . U . . .
H206 H 0.9366 0.6739 0.0624 0.053 Uiso 1 1 calc R U . . .
C207 C 0.9678(3) 0.64467(16) 0.1414(3) 0.0385(10) Uani 1 1 d . U . . .
H207 H 0.9688 0.6209 0.1213 0.046 Uiso 1 1 calc R U . . .
C208 C 1.0508(3) 0.58038(15) 0.2161(2) 0.0339(9) Uani 1 1 d . U . . .
C209 C 1.1200(3) 0.58386(16) 0.1712(2) 0.0345(10) Uani 1 1 d . U . . .
H209 H 1.1361 0.6082 0.1570 0.041 Uiso 1 1 calc R U . . .
C210 C 1.1640(3) 0.55306(16) 0.1480(2) 0.0350(9) Uani 1 1 d . U . . .
H210 H 1.2135 0.5565 0.1203 0.042 Uiso 1 1 calc R U . . .
C211 C 1.1376(3) 0.51619(16) 0.1644(2) 0.0360(10) Uani 1 1 d . U . . .
C212 C 1.0670(3) 0.51261(16) 0.2083(2) 0.0377(10) Uani 1 1 d . U . . .
H212 H 1.0470 0.4883 0.2202 0.045 Uiso 1 1 calc R U . . .
C213 C 1.0274(3) 0.54367(15) 0.2339(2) 0.0354(10) Uani 1 1 d . U . . .
H213 H 0.9826 0.5403 0.2646 0.042 Uiso 1 1 calc R U . . .
C214 C 0.9860(4) 0.61147(16) 0.3071(2) 0.0387(11) Uani 1 1 d . U . . .
C215 C 1.0437(4) 0.58950(17) 0.3506(3) 0.0448(13) Uani 1 1 d . U . . .
H215 H 1.0974 0.5758 0.3371 0.054 Uiso 1 1 calc R U . . .
C216 C 1.0248(4) 0.58746(18) 0.4110(3) 0.0495(14) Uani 1 1 d . U . . .
H216 H 1.0674 0.5734 0.4392 0.059 Uiso 1 1 calc R U . . .
C217 C 0.9427(4) 0.60581(18) 0.4329(3) 0.0479(13) Uani 1 1 d . U . . .
C218 C 0.8855(4) 0.62808(17) 0.3899(3) 0.0448(12) Uani 1 1 d . U . . .
H218 H 0.8310 0.6413 0.4034 0.054 Uiso 1 1 calc R U . . .
C219 C 0.9062(4) 0.63112(17) 0.3298(3) 0.0424(12) Uani 1 1 d . U . . .
H219 H 0.8664 0.6467 0.3024 0.051 Uiso 1 1 calc R U . . .
C220 C 0.9184(6) 0.78038(19) 0.1285(4) 0.081(2) Uani 1 1 d . U . . .
H22A H 0.9028 0.7995 0.0966 0.121 Uiso 1 1 calc R U . . .
H22B H 0.9812 0.7864 0.1514 0.121 Uiso 1 1 calc R U . . .
H22C H 0.8669 0.7799 0.1572 0.121 Uiso 1 1 calc R U . . .
C221 C 0.9139(5) 0.7413(2) 0.0321(4) 0.0697(17) Uani 1 1 d . U . . .
H22D H 0.8989 0.7663 0.0149 0.105 Uiso 1 1 calc R U . . .
H22E H 0.8604 0.7240 0.0192 0.105 Uiso 1 1 calc R U . . .
H22F H 0.9749 0.7320 0.0169 0.105 Uiso 1 1 calc R U . . .
C222 C 1.2662(4) 0.48992(19) 0.1048(3) 0.0518(14) Uani 1 1 d . U . . .
H22G H 1.2861 0.4653 0.0899 0.078 Uiso 1 1 calc R U . . .
H22H H 1.3197 0.5007 0.1321 0.078 Uiso 1 1 calc R U . . .
H22I H 1.2509 0.5067 0.0694 0.078 Uiso 1 1 calc R U . . .
C223 C 1.1502(5) 0.44770(18) 0.1534(4) 0.0681(19) Uani 1 1 d . U . . .
H22J H 1.1886 0.4298 0.1309 0.102 Uiso 1 1 calc R U . . .
H22K H 1.0805 0.4443 0.1406 0.102 Uiso 1 1 calc R U . . .
H22L H 1.1620 0.4432 0.1981 0.102 Uiso 1 1 calc R U . . .
C224 C 0.9777(5) 0.5777(2) 0.5364(3) 0.0677(19) Uani 1 1 d . U . . .
H22M H 0.9510 0.5787 0.5770 0.102 Uiso 1 1 calc R U . . .
H22N H 1.0462 0.5858 0.5406 0.102 Uiso 1 1 calc R U . . .
H22O H 0.9738 0.5518 0.5207 0.102 Uiso 1 1 calc R U . . .
C225 C 0.8391(4) 0.6240(2) 0.5154(3) 0.071(2) Uani 1 1 d . U . . .
H22P H 0.8337 0.6179 0.5592 0.106 Uiso 1 1 calc R U . . .
H22Q H 0.7779 0.6173 0.4912 0.106 Uiso 1 1 calc R U . . .
H22R H 0.8512 0.6510 0.5112 0.106 Uiso 1 1 calc R U . . .
N31 N 0.6741(4) 0.23180(18) 0.3362(3) 0.0768(17) Uani 1 1 d . U . . .
N32 N 0.7732(3) 0.03553(17) 0.0384(2) 0.0548(13) Uani 1 1 d . U . . .
N33 N 0.4090(3) -0.02929(15) 0.3841(2) 0.0468(10) Uani 1 1 d . U . . .
C301 C 0.6066(4) 0.08247(19) 0.2574(2) 0.0442(9) Uani 1 1 d . U . . .
C302 C 0.6206(4) 0.12035(19) 0.2769(2) 0.0449(10) Uani 1 1 d . U . . .
C303 C 0.5548(4) 0.14048(18) 0.3111(2) 0.0454(11) Uani 1 1 d . U . . .
H303 H 0.4967 0.1283 0.3214 0.055 Uiso 1 1 calc R U . . .
C304 C 0.5709(4) 0.17663(19) 0.3301(3) 0.0511(12) Uani 1 1 d . U . . .
H304 H 0.5235 0.1890 0.3524 0.061 Uiso 1 1 calc R U . . .
C305 C 0.6565(4) 0.1961(2) 0.3172(3) 0.0573(14) Uani 1 1 d . U . . .
C306 C 0.7242(4) 0.1759(2) 0.2833(3) 0.0538(12) Uani 1 1 d . U . . .
H306 H 0.7840 0.1875 0.2747 0.065 Uiso 1 1 calc R U . . .
C307 C 0.7055(4) 0.14079(19) 0.2633(2) 0.0473(11) Uani 1 1 d . U . . .
H307 H 0.7510 0.1290 0.2388 0.057 Uiso 1 1 calc R U . . .
C308 C 0.6512(4) 0.07017(19) 0.2012(2) 0.0460(12) Uani 1 1 d . U . . .
C309 C 0.6437(4) 0.0920(2) 0.1474(2) 0.0485(13) Uani 1 1 d . U . . .
H309 H 0.6107 0.1155 0.1479 0.058 Uiso 1 1 calc R U . . .
C310 C 0.6822(4) 0.0808(2) 0.0939(2) 0.0500(13) Uani 1 1 d . U . . .
H310 H 0.6742 0.0963 0.0580 0.060 Uiso 1 1 calc R U . . .
C311 C 0.7333(4) 0.0468(2) 0.0916(2) 0.0481(13) Uani 1 1 d . U . . .
C312 C 0.7433(4) 0.02469(19) 0.1454(2) 0.0465(12) Uani 1 1 d . U . . .
H312 H 0.7795 0.0019 0.1455 0.056 Uiso 1 1 calc R U . . .
C313 C 0.7011(4) 0.03566(18) 0.1983(2) 0.0445(12) Uani 1 1 d . U . . .
H313 H 0.7059 0.0196 0.2335 0.053 Uiso 1 1 calc R U . . .
C314 C 0.5527(4) 0.05508(18) 0.2892(2) 0.0425(10) Uani 1 1 d . U . . .
C315 C 0.5167(4) 0.02153(18) 0.2601(2) 0.0444(11) Uani 1 1 d . U . . .
H315 H 0.5252 0.0181 0.2173 0.053 Uiso 1 1 calc R U . . .
C316 C 0.4708(4) -0.00593(19) 0.2897(2) 0.0451(11) Uani 1 1 d . U . . .
H316 H 0.4504 -0.0281 0.2679 0.054 Uiso 1 1 calc R U . . .
C317 C 0.4527(4) -0.00198(18) 0.3536(2) 0.0436(10) Uani 1 1 d . U . . .
C318 C 0.4841(4) 0.03213(17) 0.3831(2) 0.0428(10) Uani 1 1 d . U . . .
H318 H 0.4705 0.0364 0.4248 0.051 Uiso 1 1 calc R U . . .
C319 C 0.5331(4) 0.05882(18) 0.3529(2) 0.0429(11) Uani 1 1 d . U . . .
H319 H 0.5551 0.0808 0.3750 0.051 Uiso 1 1 calc R U . . .
C320 C 0.5987(6) 0.2529(2) 0.3667(6) 0.125(4) Uani 1 1 d . U . . .
H32A H 0.6232 0.2781 0.3774 0.188 Uiso 1 1 calc R U . . .
H32B H 0.5838 0.2396 0.4045 0.188 Uiso 1 1 calc R U . . .
H32C H 0.5392 0.2548 0.3384 0.188 Uiso 1 1 calc R U . . .
C321 C 0.7608(6) 0.2517(2) 0.3215(5) 0.105(3) Uani 1 1 d . U . . .
H32D H 0.7603 0.2771 0.3391 0.157 Uiso 1 1 calc R U . . .
H32E H 0.7620 0.2534 0.2764 0.157 Uiso 1 1 calc R U . . .
H32F H 0.8190 0.2382 0.3391 0.157 Uiso 1 1 calc R U . . .
C322 C 0.7576(4) 0.0582(2) -0.0180(2) 0.0590(17) Uani 1 1 d . U . . .
H32G H 0.7904 0.0462 -0.0514 0.089 Uiso 1 1 calc R U . . .
H32H H 0.7847 0.0834 -0.0101 0.089 Uiso 1 1 calc R U . . .
H32I H 0.6873 0.0601 -0.0302 0.089 Uiso 1 1 calc R U . . .
C323 C 0.8306(4) 0.0011(2) 0.0374(3) 0.0610(17) Uani 1 1 d . U . . .
H32J H 0.8529 -0.0024 -0.0041 0.091 Uiso 1 1 calc R U . . .
H32K H 0.7902 -0.0203 0.0477 0.091 Uiso 1 1 calc R U . . .
H32L H 0.8875 0.0030 0.0679 0.091 Uiso 1 1 calc R U . . .
C324 C 0.3957(4) -0.06735(19) 0.3588(3) 0.0555(14) Uani 1 1 d . U . . .
H32M H 0.3623 -0.0830 0.3879 0.083 Uiso 1 1 calc R U . . .
H32N H 0.4597 -0.0783 0.3527 0.083 Uiso 1 1 calc R U . . .
H32O H 0.3561 -0.0662 0.3190 0.083 Uiso 1 1 calc R U . . .
C325 C 0.3878(4) -0.02486(19) 0.4490(2) 0.0500(14) Uani 1 1 d . U . . .
H32P H 0.3558 -0.0476 0.4628 0.075 Uiso 1 1 calc R U . . .
H32Q H 0.3443 -0.0032 0.4527 0.075 Uiso 1 1 calc R U . . .
H32R H 0.4490 -0.0207 0.4749 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.43386(18) 0.85128(8) 0.21595(14) 0.1204(10) Uani 1 1 d D U . . .
Cl2 Cl 0.60657(19) 0.90692(7) 0.25110(13) 0.1126(9) Uani 1 1 d D U . . .
C1S C 0.5258(3) 0.83927(11) 0.27062(19) 0.0694(15) Uani 1 1 d DG U . . .
C2S C 0.6023(3) 0.86399(10) 0.2869(2) 0.0762(17) Uani 1 1 d DG U . . .
C3S C 0.6769(3) 0.85353(12) 0.3311(2) 0.097(3) Uani 1 1 d DG U . . .
H3S H 0.7291 0.8704 0.3422 0.116 Uiso 1 1 calc R U . . .
C4S C 0.6751(3) 0.81836(13) 0.3589(2) 0.084(2) Uani 1 1 d DG U . . .
H4S H 0.7261 0.8112 0.3891 0.100 Uiso 1 1 calc R U . . .
C5S C 0.5987(3) 0.79364(10) 0.3427(2) 0.0726(17) Uani 1 1 d DG U . . .
H5S H 0.5974 0.7696 0.3617 0.087 Uiso 1 1 calc R U . . .
C6S C 0.5240(3) 0.80410(10) 0.2985(2) 0.0739(17) Uani 1 1 d DG U . . .
H6S H 0.4718 0.7872 0.2874 0.089 Uiso 1 1 calc R U . . .
Cl3 Cl 0.1548(3) 0.68644(16) 0.0435(3) 0.0775(16) Uani 0.704(17) 1 d D U P A 1
Cl4 Cl 0.2877(6) 0.61471(15) 0.0475(5) 0.0711(17) Uani 0.704(17) 1 d D U P A 1
C01S C 0.2638(6) 0.68680(19) 0.0104(7) 0.070(3) Uani 0.704(17) 1 d DG U P A 1
C02S C 0.3239(7) 0.6553(2) 0.0130(8) 0.054(3) Uani 0.704(17) 1 d DG U P A 1
C03S C 0.4178(7) 0.6576(3) -0.0065(8) 0.076(3) Uani 0.704(17) 1 d DG U P A 1
H03S H 0.4588 0.6360 -0.0048 0.092 Uiso 0.704(17) 1 calc R U P A 1
C04S C 0.4516(5) 0.6915(4) -0.0285(8) 0.102(6) Uani 0.704(17) 1 d DG U P A 1
H04S H 0.5157 0.6931 -0.0418 0.123 Uiso 0.704(17) 1 calc R U P A 1
C05S C 0.3915(7) 0.7230(3) -0.0311(8) 0.130(9) Uani 0.704(17) 1 d DG U P A 1
H05S H 0.4146 0.7462 -0.0461 0.156 Uiso 0.704(17) 1 calc R U P A 1
C06S C 0.2977(7) 0.7207(2) -0.0116(8) 0.125(6) Uani 0.704(17) 1 d DG U P A 1
H06S H 0.2566 0.7422 -0.0134 0.150 Uiso 0.704(17) 1 calc R U P A 1
Cl5 Cl 0.2637(12) 0.6231(5) 0.0549(8) 0.064(3) Uani 0.296(17) 1 d . U P A 2
Cl6 Cl 0.1696(12) 0.7038(8) 0.0288(10) 0.147(5) Uani 0.296(17) 1 d . U P A 2
C11S C 0.328(2) 0.6584(7) 0.022(2) 0.049(4) Uani 0.296(17) 1 d G U P A 2
C12S C 0.285(2) 0.6933(8) 0.0099(19) 0.078(4) Uani 0.296(17) 1 d G U P A 2
C13S C 0.326(2) 0.7186(6) -0.0291(19) 0.128(6) Uani 0.296(17) 1 d G U P A 2
H13S H 0.2964 0.7424 -0.0373 0.153 Uiso 0.296(17) 1 calc R U P A 2
C14S C 0.411(2) 0.7092(6) -0.0561(15) 0.094(10) Uani 0.296(17) 1 d G U P A 2
H14S H 0.4397 0.7265 -0.0828 0.112 Uiso 0.296(17) 1 calc R U P A 2
C15S C 0.4548(18) 0.6743(6) -0.0442(15) 0.070(8) Uani 0.296(17) 1 d G U P A 2
H15S H 0.5129 0.6679 -0.0627 0.083 Uiso 0.296(17) 1 calc R U P A 2
C16S C 0.4132(19) 0.6490(6) -0.005(2) 0.066(4) Uani 0.296(17) 1 d G U P A 2
H16S H 0.4430 0.6252 0.0030 0.079 Uiso 0.296(17) 1 calc R U P A 2
Cl7 Cl 0.2966(3) 0.65425(13) 0.5623(2) 0.0872(15) Uani 0.442(3) 1 d D U P B 1
Cl8 Cl 0.0716(3) 0.67203(15) 0.5516(3) 0.1032(19) Uani 0.442(3) 1 d D U P B 1
C21S C 0.2403(4) 0.6731(4) 0.4959(3) 0.069(3) Uani 0.442(3) 1 d DG U P B 1
C22S C 0.1404(4) 0.6805(5) 0.4906(4) 0.072(2) Uani 0.442(3) 1 d DG U P B 1
C23S C 0.0952(5) 0.6935(5) 0.4347(4) 0.090(5) Uani 0.442(3) 1 d DG U P B 1
H23S H 0.0269 0.6986 0.4311 0.108 Uiso 0.442(3) 1 calc R U P B 1
C24S C 0.1498(7) 0.6992(6) 0.3842(4) 0.116(4) Uani 0.442(3) 1 d DG U P B 1
H24S H 0.1189 0.7081 0.3461 0.139 Uiso 0.442(3) 1 calc R U P B 1
C25S C 0.2497(7) 0.6917(6) 0.3896(4) 0.098(5) Uani 0.442(3) 1 d DG U P B 1
H25S H 0.2870 0.6956 0.3551 0.117 Uiso 0.442(3) 1 calc R U P B 1
C26S C 0.2950(5) 0.6787(4) 0.4454(3) 0.075(3) Uani 0.442(3) 1 d DG U P B 1
H26S H 0.3632 0.6736 0.4491 0.090 Uiso 0.442(3) 1 calc R U P B 1
Cl9 Cl 0.1544(7) 0.6641(2) 0.5742(4) 0.119(3) Uani 0.279(3) 1 d D U P C 2
Cl10 Cl 0.3488(5) 0.6705(2) 0.5081(5) 0.122(3) Uani 0.279(3) 1 d D U P C 2
C31S C 0.1521(6) 0.6774(7) 0.4981(5) 0.082(3) Uani 0.279(3) 1 d DG U P C 2
C32S C 0.2378(6) 0.6801(7) 0.4685(5) 0.077(3) Uani 0.279(3) 1 d DG U P C 2
C33S C 0.2351(9) 0.6941(9) 0.4083(6) 0.094(5) Uani 0.279(3) 1 d DG U P C 2
H33S H 0.2937 0.6960 0.3881 0.113 Uiso 0.279(3) 1 calc R U P C 2
C34S C 0.1465(11) 0.7053(10) 0.3779(8) 0.114(5) Uani 0.279(3) 1 d DG U P C 2
H34S H 0.1447 0.7149 0.3368 0.137 Uiso 0.279(3) 1 calc R U P C 2
C35S C 0.0608(9) 0.7026(8) 0.4075(8) 0.099(7) Uani 0.279(3) 1 d DG U P C 2
H35S H 0.0003 0.7103 0.3867 0.119 Uiso 0.279(3) 1 calc R U P C 2
C36S C 0.0635(6) 0.6886(6) 0.4676(7) 0.086(5) Uani 0.279(3) 1 d DG U P C 2
H36S H 0.0049 0.6868 0.4879 0.103 Uiso 0.279(3) 1 calc R U P C 2
Cl15 Cl 0.0038(8) 0.8032(4) 0.3877(8) 0.206(7) Uani 0.279(2) 1 d D U P D 3
Cl16 Cl 0.2203(8) 0.8159(4) 0.3541(10) 0.215(9) Uani 0.279(2) 1 d D U P D 3
C61S C 0.0789(9) 0.7660(3) 0.3760(12) 0.166(16) Uani 0.279(2) 1 d DG U P D 3
C62S C 0.1766(9) 0.7715(3) 0.3657(14) 0.18(2) Uani 0.279(2) 1 d DG U P D 3
C63S C 0.2396(10) 0.7409(4) 0.3648(13) 0.127(11) Uani 0.279(2) 1 d DG U P D 3
H63S H 0.3064 0.7447 0.3578 0.153 Uiso 0.279(2) 1 calc R U P D 3
C64S C 0.2050(13) 0.7048(3) 0.3742(11) 0.135(12) Uani 0.279(2) 1 d DG U P D 3
H64S H 0.2481 0.6840 0.3736 0.162 Uiso 0.279(2) 1 calc R U P D 3
C65S C 0.1073(14) 0.6993(3) 0.3845(13) 0.128(5) Uani 0.279(2) 1 d DG U P D 3
H65S H 0.0836 0.6746 0.3909 0.153 Uiso 0.279(2) 1 calc R U P D 3
C66S C 0.0443(11) 0.7299(4) 0.3854(12) 0.158(14) Uani 0.279(2) 1 d DG U P D 3
H66S H -0.0225 0.7261 0.3924 0.190 Uiso 0.279(2) 1 calc R U P D 3
Cl11 Cl -0.0669(3) 0.80162(12) 0.3223(2) 0.1407(17) Uani 0.721(2) 1 d D U P D 1
Cl12 Cl -0.1043(4) 0.86514(13) 0.2213(2) 0.1530(18) Uani 0.721(2) 1 d D U P D 1
C41S C 0.0282(3) 0.8258(2) 0.2951(4) 0.115(3) Uani 0.721(2) 1 d DG U P D 1
C42S C 0.0124(4) 0.8534(2) 0.2498(4) 0.143(5) Uani 0.721(2) 1 d DG U P D 1
C43S C 0.0915(5) 0.8717(2) 0.2270(3) 0.129(3) Uani 0.721(2) 1 d DG U P D 1
H43S H 0.0807 0.8905 0.1961 0.155 Uiso 0.721(2) 1 calc R U P D 1
C44S C 0.1864(4) 0.8624(2) 0.2495(4) 0.137(5) Uani 0.721(2) 1 d DG U P D 1
H44S H 0.2405 0.8749 0.2339 0.164 Uiso 0.721(2) 1 calc R U P D 1
C45S C 0.2022(3) 0.8348(2) 0.2948(4) 0.154(5) Uani 0.721(2) 1 d DG U P D 1
H45S H 0.2671 0.8285 0.3101 0.184 Uiso 0.721(2) 1 calc R U P D 1
C46S C 0.1232(4) 0.8165(2) 0.3175(4) 0.123(4) Uani 0.721(2) 1 d DG U P D 1
H46S H 0.1340 0.7977 0.3485 0.148 Uiso 0.721(2) 1 calc R U P D 1
Cl13 Cl -0.1128(19) 0.8283(7) 0.2626(11) 0.430(19) Uani 0.279(2) 1 d D U P D 3
Cl14 Cl -0.1711(15) 0.9048(6) 0.1917(7) 0.291(11) Uani 0.279(2) 1 d D U P D 3
C51S C -0.0357(13) 0.8507(6) 0.2164(10) 0.285(19) Uani 0.279(2) 1 d DG U P D 3
C52S C -0.0533(13) 0.8877(6) 0.1978(11) 0.275(19) Uani 0.279(2) 1 d DG U P D 3
C53S C 0.0187(17) 0.9079(7) 0.1707(17) 0.31(2) Uani 0.279(2) 1 d DG U P D 3
H53S H 0.0066 0.9332 0.1580 0.368 Uiso 0.279(2) 1 calc R U P D 3
C54S C 0.1082(16) 0.8912(10) 0.1623(19) 0.34(2) Uani 0.279(2) 1 d DG U P D 3
H54S H 0.1574 0.9050 0.1437 0.411 Uiso 0.279(2) 1 calc R U P D 3
C55S C 0.1258(14) 0.8543(10) 0.1809(18) 0.264(18) Uani 0.279(2) 1 d DG U P D 3
H55S H 0.1870 0.8428 0.1751 0.317 Uiso 0.279(2) 1 calc R U P D 3
C56S C 0.0539(16) 0.8340(8) 0.2080(15) 0.31(2) Uani 0.279(2) 1 d DG U P D 3
H56S H 0.0659 0.8088 0.2207 0.372 Uiso 0.279(2) 1 calc R U P D 3
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'
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'
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
N11 Mn1 N12 77.58(15) . . ?
N11 Mn1 Cl02 117.18(11) . . ?
N12 Mn1 Cl02 126.11(11) . . ?
N11 Mn1 Cl01 116.10(11) . . ?
N12 Mn1 Cl01 107.49(11) . . ?
Cl02 Mn1 Cl01 109.48(5) . . ?
N13 Mn2 N14 77.42(15) . . ?
N13 Mn2 Cl03 118.15(11) . . ?
N14 Mn2 Cl03 119.33(11) . . ?
N13 Mn2 Cl04 111.59(10) . . ?
N14 Mn2 Cl04 112.58(12) . . ?
Cl03 Mn2 Cl04 113.14(7) . . ?
N16 Mn3 N15 77.00(15) . . ?
N16 Mn3 Cl05 123.05(12) . . ?
N15 Mn3 Cl05 111.97(12) . . ?
N16 Mn3 Cl06 108.08(11) . . ?
N15 Mn3 Cl06 112.74(11) . . ?
Cl05 Mn3 Cl06 117.33(7) . . ?
C101 N11 C116 117.5(4) . . ?
C101 N11 Mn1 111.9(3) . . ?
C116 N11 Mn1 130.6(3) . . ?
C102 N12 C117 117.0(4) . . ?
C102 N12 Mn1 111.2(3) . . ?
C117 N12 Mn1 130.4(3) . . ?
C103 N13 C126 117.5(4) . . ?
C103 N13 Mn2 113.0(3) . . ?
C126 N13 Mn2 129.3(3) . . ?
C104 N14 C127 116.8(4) . . ?
C104 N14 Mn2 112.7(3) . . ?
C127 N14 Mn2 130.2(3) . . ?
C105 N15 C136 116.1(4) . . ?
C105 N15 Mn3 113.7(3) . . ?
C136 N15 Mn3 129.8(3) . . ?
C106 N16 C107 117.4(4) . . ?
C106 N16 Mn3 113.9(3) . . ?
C107 N16 Mn3 128.6(3) . . ?
N11 C101 C106 121.3(4) . . ?
N11 C101 C102 118.9(4) . . ?
C106 C101 C102 119.9(4) . . ?
N12 C102 C103 122.3(4) . . ?
N12 C102 C101 118.0(4) . . ?
C103 C102 C101 119.7(4) . . ?
N13 C103 C102 122.0(4) . . ?
N13 C103 C104 117.5(4) . . ?
C102 C103 C104 120.4(4) . . ?
N14 C104 C105 122.5(4) . . ?
N14 C104 C103 118.3(4) . . ?
C105 C104 C103 119.2(4) . . ?
N15 C105 C104 122.7(4) . . ?
N15 C105 C106 116.6(4) . . ?
C104 C105 C106 120.7(4) . . ?
N16 C106 C101 122.7(4) . . ?
N16 C106 C105 118.1(4) . . ?
C101 C106 C105 119.2(5) . . ?
C108 C107 N16 120.2(4) . . ?
C108 C107 C116 119.1(5) . . ?
N16 C107 C116 120.6(5) . . ?
C107 C108 C109 121.9(5) . . ?
C108 C109 C114 118.9(5) . . ?
C108 C109 C110 122.4(5) . . ?
C114 C109 C110 118.7(5) . . ?
C111 C110 C109 120.5(6) . . ?
C110 C111 C112 121.2(6) . . ?
C113 C112 C111 119.9(6) . . ?
C112 C113 C114 120.8(6) . . ?
C115 C114 C113 122.1(5) . . ?
C115 C114 C109 119.1(5) . . ?
C113 C114 C109 118.8(5) . . ?
C116 C115 C114 121.5(5) . . ?
C115 C116 N11 121.0(4) . . ?
C115 C116 C107 119.3(5) . . ?
N11 C116 C107 119.7(4) . . ?
C118 C117 N12 119.9(4) . . ?
C118 C117 C126 119.5(4) . . ?
N12 C117 C126 120.5(4) . . ?
C117 C118 C119 121.3(4) . . ?
C118 C119 C120 122.7(4) . . ?
C118 C119 C124 118.9(4) . . ?
C120 C119 C124 118.4(5) . . ?
C121 C120 C119 120.4(5) . . ?
C120 C121 C122 120.7(5) . . ?
C123 C122 C121 120.7(5) . . ?
C122 C123 C124 120.8(5) . . ?
C125 C124 C123 122.0(4) . . ?
C125 C124 C119 119.1(5) . . ?
C123 C124 C119 118.9(4) . . ?
C126 C125 C124 121.4(4) . . ?
N13 C126 C125 119.8(4) . . ?
N13 C126 C117 120.6(4) . . ?
C125 C126 C117 119.6(4) . . ?
C128 C127 N14 119.7(5) . . ?
C128 C127 C136 119.8(5) . . ?
N14 C127 C136 120.5(4) . . ?
C127 C128 C129 121.0(5) . . ?
C128 C129 C134 119.2(5) . . ?
C128 C129 C130 122.2(6) . . ?
C134 C129 C130 118.7(5) . . ?
C131 C130 C129 120.1(6) . . ?
C130 C131 C132 121.1(6) . . ?
C133 C132 C131 120.7(5) . . ?
C132 C133 C134 120.2(6) . . ?
C135 C134 C129 119.3(5) . . ?
C135 C134 C133 121.5(6) . . ?
C129 C134 C133 119.2(5) . . ?
C136 C135 C134 120.6(5) . . ?
C135 C136 N15 118.7(5) . . ?
C135 C136 C127 120.2(5) . . ?
N15 C136 C127 121.1(4) . . ?
C205 N21 C221 121.3(6) . . ?
C205 N21 C220 119.9(6) . . ?
C221 N21 C220 118.7(6) . . ?
C211 N22 C223 122.2(5) . . ?
C211 N22 C222 120.1(5) . . ?
C223 N22 C222 117.0(5) . . ?
C217 N23 C225 121.3(5) . . ?
C217 N23 C224 120.6(5) . . ?
C225 N23 C224 118.1(5) . . ?
C202 C201 C214 121.0(5) . . ?
C202 C201 C208 120.8(5) . . ?
C214 C201 C208 118.3(5) . . ?
C207 C202 C203 115.8(5) . . ?
C207 C202 C201 121.7(5) . . ?
C203 C202 C201 122.5(5) . . ?
C204 C203 C202 122.9(6) . . ?
C203 C204 C205 121.1(6) . . ?
N21 C205 C204 122.8(6) . . ?
N21 C205 C206 120.4(6) . . ?
C204 C205 C206 116.8(6) . . ?
C207 C206 C205 121.0(6) . . ?
C206 C207 C202 122.3(5) . . ?
C213 C208 C209 116.7(5) . . ?
C213 C208 C201 121.6(5) . . ?
C209 C208 C201 121.7(5) . . ?
C210 C209 C208 121.5(5) . . ?
C209 C210 C211 121.4(5) . . ?
N22 C211 C210 121.2(5) . . ?
N22 C211 C212 121.7(5) . . ?
C210 C211 C212 117.1(5) . . ?
C213 C212 C211 121.0(5) . . ?
C212 C213 C208 122.1(5) . . ?
C215 C214 C219 116.5(5) . . ?
C215 C214 C201 121.1(5) . . ?
C219 C214 C201 122.3(5) . . ?
C216 C215 C214 121.9(5) . . ?
C215 C216 C217 121.3(5) . . ?
N23 C217 C218 121.0(5) . . ?
N23 C217 C216 122.1(5) . . ?
C218 C217 C216 116.9(5) . . ?
C219 C218 C217 121.8(5) . . ?
C218 C219 C214 121.4(5) . . ?
C305 N31 C321 121.6(6) . . ?
C305 N31 C320 120.0(6) . . ?
C321 N31 C320 118.1(7) . . ?
C311 N32 C323 120.7(5) . . ?
C311 N32 C322 119.9(5) . . ?
C323 N32 C322 119.4(5) . . ?
C317 N33 C325 121.7(5) . . ?
C317 N33 C324 122.0(5) . . ?
C325 N33 C324 115.4(5) . . ?
C302 C301 C314 124.3(5) . . ?
C302 C301 C308 118.2(5) . . ?
C314 C301 C308 117.5(6) . . ?
C303 C302 C301 124.2(5) . . ?
C303 C302 C307 114.8(6) . . ?
C301 C302 C307 121.0(5) . . ?
C304 C303 C302 122.9(6) . . ?
C303 C304 C305 121.3(6) . . ?
N31 C305 C304 122.1(6) . . ?
N31 C305 C306 121.6(6) . . ?
C304 C305 C306 116.3(7) . . ?
C307 C306 C305 121.4(6) . . ?
C306 C307 C302 123.2(6) . . ?
C309 C308 C313 116.8(5) . . ?
C309 C308 C301 121.0(5) . . ?
C313 C308 C301 122.1(5) . . ?
C310 C309 C308 122.3(6) . . ?
C309 C310 C311 120.6(6) . . ?
N32 C311 C312 121.0(6) . . ?
N32 C311 C310 121.1(5) . . ?
C312 C311 C310 117.9(5) . . ?
C313 C312 C311 120.8(6) . . ?
C312 C313 C308 121.4(6) . . ?
C315 C314 C319 114.7(5) . . ?
C315 C314 C301 122.3(5) . . ?
C319 C314 C301 123.0(5) . . ?
C316 C315 C314 123.8(5) . . ?
C315 C316 C317 120.8(6) . . ?
N33 C317 C318 121.9(5) . . ?
N33 C317 C316 121.6(6) . . ?
C318 C317 C316 116.5(6) . . ?
C319 C318 C317 121.6(5) . . ?
C318 C319 C314 122.4(6) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.9(2) . . ?
C6S C1S Cl1 119.1(2) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.8(2) . . ?
C1S C2S Cl2 120.2(2) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S Cl3 120.8(3) . . ?
C06S C01S Cl3 118.6(3) . . ?
C01S C02S C03S 120.0 . . ?
C01S C02S Cl4 120.2(3) . . ?
C03S C02S Cl4 119.4(3) . . ?
C04S C03S C02S 120.0 . . ?
C03S C04S C05S 120.0 . . ?
C06S C05S C04S 120.0 . . ?
C05S C06S C01S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl5 119.9(11) . . ?
C16S C11S Cl5 118.4(12) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S Cl6 116.0(14) . . ?
C11S C12S Cl6 122.9(13) . . ?
C12S C13S C14S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl7 121.1(3) . . ?
C26S C21S Cl7 118.8(3) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl8 120.4(3) . . ?
C23S C22S Cl8 119.6(3) . . ?
C24S C23S C22S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl9 121.1(3) . . ?
C36S C31S Cl9 118.7(3) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl10 119.4(3) . . ?
C31S C32S Cl10 120.3(3) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl15 120.9(3) . . ?
C66S C61S Cl15 118.5(3) . . ?
C61S C62S C63S 120.0 . . ?
C61S C62S Cl16 120.5(3) . . ?
C63S C62S Cl16 119.5(3) . . ?
C62S C63S C64S 120.0 . . ?
C65S C64S C63S 120.0 . . ?
C66S C65S C64S 120.0 . . ?
C65S C66S C61S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl11 121.4(3) . . ?
C46S C41S Cl11 118.6(3) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl12 119.4(3) . . ?
C41S C42S Cl12 120.6(3) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl13 120.6(3) . . ?
C56S C51S Cl13 118.2(3) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl14 119.7(3) . . ?
C53S C52S Cl14 118.7(3) . . ?
C52S C53S C54S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
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
Mn1 N11 2.160(4) . ?
Mn1 N12 2.176(4) . ?
Mn1 Cl02 2.2978(14) . ?
Mn1 Cl01 2.3149(14) . ?
Mn2 N13 2.157(4) . ?
Mn2 N14 2.159(4) . ?
Mn2 Cl03 2.2915(15) . ?
Mn2 Cl04 2.3000(15) . ?
Mn3 N16 2.152(4) . ?
Mn3 N15 2.154(5) . ?
Mn3 Cl05 2.2908(17) . ?
Mn3 Cl06 2.3155(16) . ?
N11 C101 1.342(6) . ?
N11 C116 1.395(6) . ?
N12 C102 1.344(6) . ?
N12 C117 1.388(6) . ?
N13 C103 1.340(6) . ?
N13 C126 1.381(6) . ?
N14 C104 1.332(6) . ?
N14 C127 1.397(6) . ?
N15 C105 1.343(6) . ?
N15 C136 1.395(6) . ?
N16 C106 1.325(6) . ?
N16 C107 1.380(6) . ?
C101 C106 1.422(6) . ?
C101 C102 1.434(7) . ?
C102 C103 1.419(6) . ?
C103 C104 1.449(6) . ?
C104 C105 1.402(7) . ?
C105 C106 1.450(6) . ?
C107 C108 1.371(7) . ?
C107 C116 1.441(7) . ?
C108 C109 1.403(7) . ?
C109 C114 1.425(7) . ?
C109 C110 1.435(8) . ?
C110 C111 1.342(8) . ?
C111 C112 1.414(9) . ?
C112 C113 1.375(8) . ?
C113 C114 1.412(7) . ?
C114 C115 1.404(7) . ?
C115 C116 1.375(7) . ?
C117 C118 1.375(6) . ?
C117 C126 1.439(6) . ?
C118 C119 1.418(7) . ?
C119 C120 1.424(7) . ?
C119 C124 1.432(6) . ?
C120 C121 1.366(7) . ?
C121 C122 1.417(7) . ?
C122 C123 1.344(7) . ?
C123 C124 1.429(7) . ?
C124 C125 1.405(7) . ?
C125 C126 1.381(7) . ?
C127 C128 1.380(7) . ?
C127 C136 1.413(7) . ?
C128 C129 1.414(7) . ?
C129 C134 1.415(8) . ?
C129 C130 1.433(7) . ?
C130 C131 1.371(8) . ?
C131 C132 1.383(9) . ?
C132 C133 1.381(8) . ?
C133 C134 1.420(7) . ?
C134 C135 1.413(7) . ?
C135 C136 1.386(7) . ?
N21 C205 1.355(8) . ?
N21 C221 1.443(9) . ?
N21 C220 1.466(9) . ?
N22 C211 1.362(7) . ?
N22 C223 1.443(8) . ?
N22 C222 1.471(7) . ?
N23 C217 1.355(7) . ?
N23 C225 1.468(8) . ?
N23 C224 1.479(8) . ?
C201 C202 1.429(8) . ?
C201 C214 1.447(7) . ?
C201 C208 1.451(7) . ?
C202 C207 1.412(7) . ?
C202 C203 1.423(8) . ?
C203 C204 1.355(8) . ?
C204 C205 1.416(9) . ?
C205 C206 1.430(8) . ?
C206 C207 1.369(8) . ?
C208 C213 1.406(7) . ?
C208 C209 1.419(7) . ?
C209 C210 1.367(7) . ?
C210 C211 1.414(8) . ?
C211 C212 1.418(7) . ?
C212 C213 1.369(7) . ?
C214 C215 1.413(8) . ?
C214 C219 1.421(7) . ?
C215 C216 1.355(8) . ?
C216 C217 1.417(8) . ?
C217 C218 1.408(8) . ?
C218 C219 1.358(8) . ?
N31 C305 1.350(9) . ?
N31 C321 1.442(9) . ?
N31 C320 1.476(10) . ?
N32 C311 1.375(7) . ?
N32 C323 1.456(8) . ?
N32 C322 1.461(8) . ?
N33 C317 1.344(8) . ?
N33 C325 1.466(7) . ?
N33 C324 1.466(8) . ?
C301 C302 1.420(9) . ?
C301 C314 1.434(8) . ?
C301 C308 1.472(7) . ?
C302 C303 1.410(8) . ?
C302 C307 1.424(8) . ?
C303 C304 1.362(9) . ?
C304 C305 1.411(9) . ?
C305 C306 1.426(9) . ?
C306 C307 1.338(9) . ?
C308 C309 1.396(8) . ?
C308 C313 1.409(8) . ?
C309 C310 1.372(7) . ?
C310 C311 1.402(9) . ?
C311 C312 1.402(8) . ?
C312 C313 1.381(7) . ?
C314 C315 1.418(8) . ?
C314 C319 1.434(7) . ?
C315 C316 1.352(8) . ?
C316 C317 1.432(7) . ?
C317 C318 1.420(8) . ?
C318 C319 1.361(8) . ?
Cl1 C1S 1.708(3) . ?
Cl2 C2S 1.716(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C01S 1.711(3) . ?
Cl4 C02S 1.717(3) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?
Cl5 C11S 1.725(15) . ?
Cl6 C12S 1.703(17) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl7 C21S 1.709(3) . ?
Cl8 C22S 1.715(3) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl9 C31S 1.709(3) . ?
Cl10 C32S 1.716(3) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl15 C61S 1.711(3) . ?
Cl16 C62S 1.716(3) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?
Cl11 C41S 1.709(3) . ?
Cl12 C42S 1.716(3) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl13 C51S 1.713(3) . ?
Cl14 C52S 1.721(4) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
