#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:56:17 +0200 (lun 05 de abr de 2021) $
#$Revision: 263783 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706740.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_7706740
loop_
_publ_author_name
'Mikata, Yuji'
'Kuroda, Yasuko'
'Naito, Kyoko'
'Murakami, Kana'
'Yamamoto, Chihiro'
'Yabe, Shoko'
'Yonemura, Shizuka'
'Matsumoto, Arimasa'
'Katano, Hajime'
_publ_section_title
;
 Structure and electrochemical properties of
 (μ-O)₂Mn₂(iii,iii) and
 (μ-O)₂Mn₂(iii,iv) complexes supported by
 pyridine-, quinoline-, isoquinoline- and quinoxaline-based tetranitrogen
 ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4133
_journal_page_last               4144
_journal_paper_doi               10.1039/d1dt00184a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C68 H62 Cl3 Mn2 N12 O15'
_chemical_formula_sum            'C68 H62 Cl3 Mn2 N12 O15'
_chemical_formula_weight         1503.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.584(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.7283(10)
_cell_length_b                   22.1188(14)
_cell_length_c                   21.6214(14)
_cell_measurement_reflns_used    8689
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.08
_cell_volume                     6900.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33906
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3100.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.94
_refine_ls_abs_structure_details
;
 Flack x determined using 4749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.480(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     932
_refine_ls_number_reflns         14719
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1185P)²+8.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                12963
_reflns_number_total             14719
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           3-isoTQA-Mn(ClO4)2
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_database_code               7706740
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
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 0.23551(6) -0.03479(5) 0.90142(5) 0.0444(2) Uani 1 1 d . . . . .
Mn2 Mn 0.30442(6) 0.05562(4) 0.97623(5) 0.0420(2) Uani 1 1 d . . . . .
Cl1 Cl 0.04487(14) -0.05177(11) 1.09844(10) 0.0631(5) Uani 1 1 d . . . . .
Cl2 Cl 0.51478(13) 0.06078(11) 0.79450(10) 0.0625(5) Uani 1 1 d . . . . .
Cl3 Cl 0.2843(4) 0.24880(14) 1.20559(17) 0.1227(16) Uani 1 1 d . . . . .
O1 O 0.2869(3) 0.0370(2) 0.8922(2) 0.0464(10) Uani 1 1 d . . . . .
O2 O 0.2516(3) -0.0189(2) 0.9835(2) 0.0435(10) Uani 1 1 d . . . . .
O3 O 0.0016(8) -0.0915(5) 1.1319(5) 0.126(4) Uani 1 1 d . . . . .
O4 O 0.1370(7) -0.0650(7) 1.1022(9) 0.185(7) Uani 1 1 d . . . . .
O5 O 0.0002(10) -0.0485(5) 1.0359(4) 0.142(5) Uani 1 1 d . . . . .
O6 O 0.0434(8) 0.0077(5) 1.1243(5) 0.122(4) Uani 1 1 d . . . . .
O7 O 0.5660(7) 0.0953(5) 0.7590(4) 0.112(3) Uani 1 1 d . . . . .
O8 O 0.5746(8) 0.0447(5) 0.8517(4) 0.116(3) Uani 1 1 d . . . . .
O9 O 0.4447(11) 0.0913(10) 0.8135(8) 0.221(9) Uani 1 1 d . . . . .
O10 O 0.4799(8) 0.0112(5) 0.7572(4) 0.131(4) Uani 1 1 d . . . . .
O11 O 0.281(3) 0.1915(6) 1.2065(13) 0.218(14) Uani 0.8 1 d . . P . .
O12 O 0.3052(9) 0.2780(6) 1.1551(6) 0.159(6) Uani 1 1 d . . . . .
O13 O 0.2656(15) 0.2839(8) 1.2518(8) 0.218(9) Uani 1 1 d . . . . .
O14 O 0.384(3) 0.2250(16) 1.2387(16) 0.26(2) Uani 0.6 1 d . . P . .
O15 O 0.184(3) 0.2259(15) 1.1783(18) 0.28(3) Uani 0.6 1 d . . P . .
O16 O -0.008(3) -0.2532(15) 0.6933(11) 0.169(15) Uani 0.45 1 d . . P . .
O17 O -0.161(6) 0.2347(15) 1.1828(15) 0.25(4) Uani 0.3 1 d . . P . .
O18 O 0.578(2) -0.1964(16) 1.1682(16) 0.093(9) Uani 0.25 1 d . . P . .
N1 N 0.2135(4) -0.0547(3) 0.8063(3) 0.0505(13) Uani 1 1 d . . . . .
N2 N 0.1794(4) -0.1180(3) 0.9071(3) 0.0456(12) Uani 1 1 d . . . . .
N3 N 0.3549(4) -0.0814(3) 0.9006(3) 0.0472(12) Uani 1 1 d . . . . .
N4 N 0.1056(4) -0.0027(3) 0.8725(3) 0.0486(12) Uani 1 1 d . . . . .
N5 N 0.3253(4) 0.0766(3) 1.0742(3) 0.0429(11) Uani 1 1 d . . . . .
N6 N 0.3584(4) 0.1403(3) 0.9701(3) 0.0443(11) Uani 1 1 d . . . . .
N7 N 0.4496(4) 0.0252(3) 1.0182(3) 0.0414(11) Uani 1 1 d . . . . .
N8 N 0.1766(4) 0.1103(3) 0.9833(3) 0.0465(12) Uani 1 1 d . . . . .
N9 N 0.3651(9) -0.1411(6) 1.0911(6) 0.108(4) Uani 1 1 d . . . . .
N10 N 0.1619(10) 0.1780(7) 0.7934(6) 0.120(4) Uani 1 1 d . . . . .
N11 N 0.6085(13) 0.1227(7) 1.1860(10) 0.168(8) Uani 1 1 d . . . . .
N12 N -0.0754(18) 0.0948(14) 1.2194(12) 0.265(17) Uani 1 1 d . . . . .
C1 C 0.1603(6) -0.1133(4) 0.7927(4) 0.0611(19) Uani 1 1 d . . . . .
H1A H 0.095080 -0.104111 0.772960 0.073 Uiso 1 1 calc R U . . .
H1B H 0.187249 -0.137376 0.762318 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1738(5) -0.1450(3) 0.9607(4) 0.0487(15) Uani 1 1 d . . . . .
H2 H 0.184579 -0.121811 0.998455 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1623(5) -0.1495(3) 0.8510(4) 0.0515(16) Uani 1 1 d . . . . .
C4 C 0.1428(5) -0.2105(4) 0.8502(5) 0.0603(19) Uani 1 1 d . . . . .
H4 H 0.132737 -0.232194 0.811458 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1202(6) -0.3031(4) 0.9083(7) 0.080(3) Uani 1 1 d . . . . .
H5 H 0.111218 -0.326522 0.870746 0.096 Uiso 1 1 calc R U . . .
C6 C 0.1163(7) -0.3295(5) 0.9655(8) 0.090(4) Uani 1 1 d . . . . .
H6 H 0.104032 -0.371606 0.966635 0.108 Uiso 1 1 calc R U . . .
C7 C 0.1298(7) -0.2966(5) 1.0220(7) 0.086(4) Uani 1 1 d . . . . .
H7 H 0.126745 -0.316465 1.060445 0.103 Uiso 1 1 calc R U . . .
C8 C 0.1477(6) -0.2345(4) 1.0219(5) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.156433 -0.211659 1.059842 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1524(5) -0.2069(3) 0.9640(4) 0.0552(18) Uani 1 1 d . . . . .
C10 C 0.1378(5) -0.2408(4) 0.9069(5) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.3061(6) -0.0567(4) 0.7895(4) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.327943 -0.015161 0.783831 0.074 Uiso 1 1 calc R U . . .
H11B H 0.302377 -0.078916 0.749297 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4095(5) -0.1056(3) 0.9499(4) 0.0500(15) Uani 1 1 d . . . . .
H12 H 0.393649 -0.101602 0.990204 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3737(5) -0.0884(3) 0.8420(4) 0.0523(16) Uani 1 1 d . . . . .
C14 C 0.4504(6) -0.1195(4) 0.8327(5) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.461513 -0.124747 0.791228 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5928(6) -0.1757(4) 0.8781(6) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.607290 -0.181894 0.837720 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6500(7) -0.1980(4) 0.9312(7) 0.088(4) Uani 1 1 d . . . . .
H16 H 0.705581 -0.218073 0.927176 0.105 Uiso 1 1 calc R U . . .
C17 C 0.6287(7) -0.1921(5) 0.9909(7) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.669032 -0.208880 1.026606 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5498(5) -0.1622(4) 0.9983(5) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.535369 -0.158267 1.039013 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4908(5) -0.1375(4) 0.9451(5) 0.0586(19) Uani 1 1 d . . . . .
C20 C 0.5117(5) -0.1433(4) 0.8840(5) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.1596(6) -0.0028(4) 0.7746(4) 0.0587(18) Uani 1 1 d . . . . .
H21A H 0.132698 -0.013240 0.730182 0.070 Uiso 1 1 calc R U . . .
H21B H 0.200672 0.032672 0.774815 0.070 Uiso 1 1 calc R U . . .
C22 C 0.0442(5) 0.0064(3) 0.9086(4) 0.0485(14) Uani 1 1 d . . . . .
H22 H 0.059581 -0.004762 0.951836 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0841(5) 0.0118(4) 0.8090(4) 0.0539(16) Uani 1 1 d . . . . .
C24 C 0.0016(6) 0.0383(4) 0.7830(4) 0.0602(19) Uani 1 1 d . . . . .
H24 H -0.011463 0.048794 0.739533 0.072 Uiso 1 1 calc R U . . .
C25 C -0.1492(6) 0.0796(5) 0.7965(6) 0.077(3) Uani 1 1 d . . . . .
H25 H -0.163122 0.092103 0.753548 0.092 Uiso 1 1 calc R U . . .
C26 C -0.2109(6) 0.0902(5) 0.8341(6) 0.082(3) Uani 1 1 d . . . . .
H26 H -0.267441 0.110443 0.817656 0.098 Uiso 1 1 calc R U . . .
C27 C -0.1907(6) 0.0708(4) 0.8986(6) 0.078(3) Uani 1 1 d . . . . .
H27 H -0.234887 0.077238 0.924492 0.094 Uiso 1 1 calc R U . . .
C28 C -0.1078(5) 0.0430(4) 0.9235(5) 0.061(2) Uani 1 1 d . . . . .
H28 H -0.094230 0.031135 0.966583 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0434(5) 0.0323(3) 0.8848(4) 0.0553(17) Uani 1 1 d . . . . .
C30 C -0.0644(5) 0.0503(4) 0.8205(5) 0.061(2) Uani 1 1 d . . . . .
C31 C 0.3767(5) 0.1354(4) 1.0858(4) 0.0536(16) Uani 1 1 d . . . . .
H31A H 0.441887 0.126884 1.105995 0.064 Uiso 1 1 calc R U . . .
H31B H 0.349125 0.159700 1.115803 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3606(5) 0.1680(3) 0.9166(4) 0.0472(14) Uani 1 1 d . . . . .
H32 H 0.347870 0.145561 0.878324 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3752(5) 0.1725(3) 1.0264(3) 0.0475(14) Uani 1 1 d . . . . .
C34 C 0.3917(5) 0.2321(3) 1.0283(4) 0.0536(17) Uani 1 1 d . . . . .
H34 H 0.399631 0.253497 1.067153 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4155(6) 0.3256(4) 0.9691(6) 0.070(2) Uani 1 1 d . . . . .
H35 H 0.425599 0.348878 1.006774 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4184(6) 0.3524(4) 0.9123(6) 0.074(3) Uani 1 1 d . . . . .
H36 H 0.432199 0.394284 0.911624 0.088 Uiso 1 1 calc R U . . .
C37 C 0.4022(6) 0.3207(4) 0.8561(6) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.403872 0.341089 0.817639 0.087 Uiso 1 1 calc R U . . .
C38 C 0.3834(6) 0.2596(4) 0.8557(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.372116 0.237474 0.817218 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3814(5) 0.2301(4) 0.9145(4) 0.0521(16) Uani 1 1 d . . . . .
C40 C 0.3973(5) 0.2634(3) 0.9708(4) 0.0557(17) Uani 1 1 d . . . . .
C41 C 0.3783(5) 0.0265(4) 1.1091(3) 0.0499(15) Uani 1 1 d . . . . .
H41A H 0.338122 -0.009577 1.107293 0.060 Uiso 1 1 calc R U . . .
H41B H 0.399079 0.038067 1.153934 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5196(5) 0.0135(3) 0.9893(3) 0.0438(13) Uani 1 1 d . . . . .
H42 H 0.512751 0.024192 0.946063 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4607(4) 0.0118(3) 1.0812(3) 0.0461(14) Uani 1 1 d . . . . .
C44 C 0.5392(5) -0.0158(4) 1.1140(4) 0.0530(16) Uani 1 1 d . . . . .
H44 H 0.543900 -0.025337 1.157370 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6940(6) -0.0611(4) 1.1145(4) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.700848 -0.072595 1.157467 0.075 Uiso 1 1 calc R U . . .
C46 C 0.7623(6) -0.0743(5) 1.0822(5) 0.069(2) Uani 1 1 d . . . . .
H46 H 0.815777 -0.095767 1.102850 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7543(5) -0.0566(4) 1.0186(5) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.803504 -0.064985 0.997346 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6753(5) -0.0268(4) 0.9864(4) 0.0535(16) Uani 1 1 d . . . . .
H48 H 0.669929 -0.015332 0.943523 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6026(5) -0.0139(3) 1.0194(3) 0.0460(14) Uani 1 1 d . . . . .
C50 C 0.6126(5) -0.0301(4) 1.0840(4) 0.0527(16) Uani 1 1 d . . . . .
C51 C 0.2325(5) 0.0799(4) 1.0928(3) 0.0503(15) Uani 1 1 d . . . . .
H51A H 0.239354 0.100445 1.134157 0.060 Uiso 1 1 calc R U . . .
H51B H 0.209435 0.038442 1.097414 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1157(5) 0.1368(3) 0.9381(4) 0.0473(14) Uani 1 1 d . . . . .
H52 H 0.125474 0.134714 0.896066 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1628(5) 0.1139(3) 1.0441(3) 0.0477(14) Uani 1 1 d . . . . .
C54 C 0.0901(5) 0.1437(4) 1.0601(4) 0.0526(16) Uani 1 1 d . . . . .
H54 H 0.084655 0.146614 1.103016 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0576(5) 0.2010(4) 1.0226(5) 0.063(2) Uani 1 1 d . . . . .
H55 H -0.067654 0.204253 1.064482 0.075 Uiso 1 1 calc R U . . .
C56 C -0.1197(6) 0.2257(4) 0.9738(5) 0.069(2) Uani 1 1 d . . . . .
H56 H -0.173422 0.245249 0.982028 0.082 Uiso 1 1 calc R U . . .
C57 C -0.1058(6) 0.2227(4) 0.9126(5) 0.065(2) Uani 1 1 d . . . . .
H57 H -0.149889 0.240145 0.879265 0.078 Uiso 1 1 calc R U . . .
C58 C -0.0284(5) 0.1945(4) 0.8996(4) 0.0568(18) Uani 1 1 d . . . . .
H58 H -0.018832 0.192819 0.857467 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0371(4) 0.1679(3) 0.9493(4) 0.0485(14) Uani 1 1 d . . . . .
C60 C 0.0216(5) 0.1707(3) 1.0109(4) 0.0521(16) Uani 1 1 d . . . . .
C61 C 0.3343(11) -0.1393(12) 1.1341(7) 0.149(8) Uani 1 1 d . . . . .
C62 C 0.2885(19) -0.138(2) 1.1884(11) 0.29(2) Uani 1 1 d . . . . .
H62A H 0.332698 -0.124466 1.225974 0.343 Uiso 1 1 calc R U . . .
H62B H 0.266546 -0.178755 1.195826 0.343 Uiso 1 1 calc R U . . .
H62C H 0.235778 -0.110207 1.179815 0.343 Uiso 1 1 calc R U . . .
C63 C 0.1141(10) 0.1977(6) 0.7510(6) 0.093(3) Uani 1 1 d . . . . .
C64 C 0.0550(19) 0.2243(9) 0.6992(10) 0.184(12) Uani 1 1 d . . . . .
H64A H 0.073655 0.266404 0.694984 0.221 Uiso 1 1 calc R U . . .
H64B H -0.008890 0.223135 0.705712 0.221 Uiso 1 1 calc R U . . .
H64C H 0.059126 0.202000 0.660694 0.221 Uiso 1 1 calc R U . . .
C65 C 0.6503(10) 0.0983(6) 1.2272(8) 0.102(4) Uani 1 1 d . . . . .
C66 C 0.7010(9) 0.0653(7) 1.2784(8) 0.111(5) Uani 1 1 d . . . . .
H66A H 0.767245 0.067802 1.277771 0.133 Uiso 1 1 calc R U . . .
H66B H 0.681253 0.022953 1.274979 0.133 Uiso 1 1 calc R U . . .
H66C H 0.689783 0.082356 1.318015 0.133 Uiso 1 1 calc R U . . .
C67 C -0.1194(11) 0.0884(7) 1.1716(7) 0.108(5) Uani 1 1 d . . . . .
C68 C -0.1649(11) 0.0853(7) 1.1091(7) 0.108(4) Uani 1 1 d . . . . .
H68A H -0.120124 0.076334 1.082399 0.130 Uiso 1 1 calc R U . . .
H68B H -0.195034 0.124158 1.096360 0.130 Uiso 1 1 calc R U . . .
H68C H -0.211829 0.053330 1.104201 0.130 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
O2 Mn1 O1 87.8(2) . . ?
O2 Mn1 N4 99.7(2) . . ?
O1 Mn1 N4 92.8(2) . . ?
O2 Mn1 N2 95.3(2) . . ?
O1 Mn1 N2 176.6(2) . . ?
N4 Mn1 N2 88.0(2) . . ?
O2 Mn1 N3 99.6(2) . . ?
O1 Mn1 N3 93.6(2) . . ?
N4 Mn1 N3 159.9(2) . . ?
N2 Mn1 N3 84.6(2) . . ?
O2 Mn1 N1 178.4(2) . . ?
O1 Mn1 N1 93.6(2) . . ?
N4 Mn1 N1 79.4(3) . . ?
N2 Mn1 N1 83.3(3) . . ?
N3 Mn1 N1 81.2(3) . . ?
O2 Mn1 Mn2 44.10(16) . . ?
O1 Mn1 Mn2 43.70(16) . . ?
N4 Mn1 Mn2 98.45(18) . . ?
N2 Mn1 Mn2 139.43(18) . . ?
N3 Mn1 Mn2 99.30(17) . . ?
N1 Mn1 Mn2 137.31(19) . . ?
O1 Mn2 O2 84.6(2) . . ?
O1 Mn2 N6 96.9(2) . . ?
O2 Mn2 N6 177.3(2) . . ?
O1 Mn2 N5 179.5(2) . . ?
O2 Mn2 N5 95.1(2) . . ?
N6 Mn2 N5 83.4(2) . . ?
O1 Mn2 N7 105.4(2) . . ?
O2 Mn2 N7 94.6(2) . . ?
N6 Mn2 N7 87.1(2) . . ?
N5 Mn2 N7 74.2(2) . . ?
O1 Mn2 N8 103.5(2) . . ?
O2 Mn2 N8 95.8(2) . . ?
N6 Mn2 N8 81.7(2) . . ?
N5 Mn2 N8 76.9(2) . . ?
N7 Mn2 N8 150.0(2) . . ?
O1 Mn2 Mn1 42.42(16) . . ?
O2 Mn2 Mn1 42.18(15) . . ?
N6 Mn2 Mn1 139.28(17) . . ?
N5 Mn2 Mn1 137.25(17) . . ?
N7 Mn2 Mn1 103.74(15) . . ?
N8 Mn2 Mn1 102.89(16) . . ?
O4 Cl1 O3 112.9(9) . . ?
O4 Cl1 O5 109.8(11) . . ?
O3 Cl1 O5 111.6(7) . . ?
O4 Cl1 O6 105.4(8) . . ?
O3 Cl1 O6 109.7(8) . . ?
O5 Cl1 O6 107.0(8) . . ?
O9 Cl2 O10 110.5(10) . . ?
O9 Cl2 O7 114.6(12) . . ?
O10 Cl2 O7 106.7(5) . . ?
O9 Cl2 O8 103.7(9) . . ?
O10 Cl2 O8 113.7(8) . . ?
O7 Cl2 O8 107.8(6) . . ?
O11 Cl3 O13 123.7(12) . . ?
O11 Cl3 O12 120.3(11) . . ?
O13 Cl3 O12 116.1(10) . . ?
O11 Cl3 O15 69.3(19) . . ?
O13 Cl3 O15 99(2) . . ?
O12 Cl3 O15 101.6(15) . . ?
O11 Cl3 O14 72(2) . . ?
O13 Cl3 O14 99.6(17) . . ?
O12 Cl3 O14 100.4(15) . . ?
O15 Cl3 O14 141(2) . . ?
Mn1 O1 Mn2 93.9(2) . . ?
Mn1 O2 Mn2 93.7(2) . . ?
Cl3 O11 O15 63.9(15) . . ?
Cl3 O11 O14 62.6(13) . . ?
O15 O11 O14 126.4(14) . . ?
Cl3 O14 O11 45.1(14) . . ?
Cl3 O15 O11 46.8(11) . . ?
C11 N1 C21 110.2(7) . . ?
C11 N1 C1 113.1(6) . . ?
C21 N1 C1 111.4(6) . . ?
C11 N1 Mn1 106.5(5) . . ?
C21 N1 Mn1 105.0(5) . . ?
C1 N1 Mn1 110.3(5) . . ?
C2 N2 C3 120.8(7) . . ?
C2 N2 Mn1 124.0(5) . . ?
C3 N2 Mn1 114.2(5) . . ?
C12 N3 C13 120.3(6) . . ?
C12 N3 Mn1 125.9(5) . . ?
C13 N3 Mn1 113.8(5) . . ?
C22 N4 C23 120.2(6) . . ?
C22 N4 Mn1 126.0(5) . . ?
C23 N4 Mn1 113.8(5) . . ?
C41 N5 C31 111.6(6) . . ?
C41 N5 C51 108.5(6) . . ?
C31 N5 C51 111.6(6) . . ?
C41 N5 Mn2 107.5(4) . . ?
C31 N5 Mn2 108.8(4) . . ?
C51 N5 Mn2 108.6(4) . . ?
C32 N6 C33 120.1(6) . . ?
C32 N6 Mn2 124.1(5) . . ?
C33 N6 Mn2 114.5(5) . . ?
C42 N7 C43 118.4(6) . . ?
C42 N7 Mn2 129.0(5) . . ?
C43 N7 Mn2 112.3(4) . . ?
C52 N8 C53 118.2(6) . . ?
C52 N8 Mn2 129.4(5) . . ?
C53 N8 Mn2 112.4(4) . . ?
C3 C1 N1 112.1(6) . . ?
C3 C1 H1A 109.2 . . ?
N1 C1 H1A 109.2 . . ?
C3 C1 H1B 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C9 122.4(7) . . ?
N2 C2 H2 118.8 . . ?
C9 C2 H2 118.8 . . ?
N2 C3 C4 120.4(8) . . ?
N2 C3 C1 116.2(7) . . ?
C4 C3 C1 123.2(7) . . ?
C3 C4 C10 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C10 C4 H4 120.0 . . ?
C6 C5 C10 118.5(11) . . ?
C6 C5 H5 120.8 . . ?
C10 C5 H5 120.8 . . ?
C5 C6 C7 122.5(9) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 118.1(11) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C8 C9 C2 121.2(9) . . ?
C8 C9 C10 121.1(8) . . ?
C2 C9 C10 117.7(8) . . ?
C5 C10 C4 121.8(10) . . ?
C5 C10 C9 119.6(10) . . ?
C4 C10 C9 118.5(7) . . ?
N1 C11 C13 109.1(6) . . ?
N1 C11 H11A 109.9 . . ?
C13 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
C13 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C19 122.2(8) . . ?
N3 C12 H12 118.9 . . ?
C19 C12 H12 118.9 . . ?
N3 C13 C14 121.5(8) . . ?
N3 C13 C11 114.7(6) . . ?
C14 C13 C11 123.8(7) . . ?
C13 C14 C20 119.7(8) . . ?
C13 C14 H14 120.2 . . ?
C20 C14 H14 120.2 . . ?
C16 C15 C20 119.5(11) . . ?
C16 C15 H15 120.2 . . ?
C20 C15 H15 120.2 . . ?
C15 C16 C17 121.7(9) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 120.4(10) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.3(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C12 121.9(8) . . ?
C18 C19 C20 120.7(8) . . ?
C12 C19 C20 117.4(8) . . ?
C14 C20 C19 118.9(7) . . ?
C14 C20 C15 122.9(9) . . ?
C19 C20 C15 118.2(9) . . ?
N1 C21 C23 108.7(6) . . ?
N1 C21 H21A 109.9 . . ?
C23 C21 H21A 109.9 . . ?
N1 C21 H21B 109.9 . . ?
C23 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N4 C22 C29 122.1(7) . . ?
N4 C22 H22 119.0 . . ?
C29 C22 H22 119.0 . . ?
C24 C23 N4 121.0(7) . . ?
C24 C23 C21 125.4(7) . . ?
N4 C23 C21 113.6(6) . . ?
C23 C24 C30 120.2(8) . . ?
C23 C24 H24 119.9 . . ?
C30 C24 H24 119.9 . . ?
C26 C25 C30 120.5(10) . . ?
C26 C25 H25 119.7 . . ?
C30 C25 H25 119.7 . . ?
C25 C26 C27 120.0(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.5(10) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C22 122.0(8) . . ?
C28 C29 C30 119.7(8) . . ?
C22 C29 C30 118.2(8) . . ?
C24 C30 C25 122.3(9) . . ?
C24 C30 C29 118.2(7) . . ?
C25 C30 C29 119.5(9) . . ?
N5 C31 C33 113.9(6) . . ?
N5 C31 H31A 108.8 . . ?
C33 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
C33 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N6 C32 C39 121.7(7) . . ?
N6 C32 H32 119.1 . . ?
C39 C32 H32 119.1 . . ?
C34 C33 N6 122.0(7) . . ?
C34 C33 C31 122.2(7) . . ?
N6 C33 C31 115.7(6) . . ?
C33 C34 C40 119.2(7) . . ?
C33 C34 H34 120.4 . . ?
C40 C34 H34 120.4 . . ?
C36 C35 C40 119.2(10) . . ?
C36 C35 H35 120.4 . . ?
C40 C35 H35 120.4 . . ?
C35 C36 C37 122.6(9) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 120.1(10) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 118.7(10) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C32 118.8(7) . . ?
C40 C39 C38 120.1(8) . . ?
C32 C39 C38 121.0(8) . . ?
C35 C40 C39 119.4(9) . . ?
C35 C40 C34 122.6(9) . . ?
C39 C40 C34 118.0(7) . . ?
N5 C41 C43 110.3(6) . . ?
N5 C41 H41A 109.6 . . ?
C43 C41 H41A 109.6 . . ?
N5 C41 H41B 109.6 . . ?
C43 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N7 C42 C49 123.4(6) . . ?
N7 C42 H42 118.3 . . ?
C49 C42 H42 118.3 . . ?
N7 C43 C44 122.0(6) . . ?
N7 C43 C41 114.2(6) . . ?
C44 C43 C41 123.8(6) . . ?
C43 C44 C50 120.5(7) . . ?
C43 C44 H44 119.7 . . ?
C50 C44 H44 119.7 . . ?
C46 C45 C50 120.4(8) . . ?
C46 C45 H45 119.8 . . ?
C50 C45 H45 119.8 . . ?
C45 C46 C47 120.7(8) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.9(7) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 118.7(8) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C42 C49 C50 118.2(6) . . ?
C42 C49 C48 121.7(7) . . ?
C50 C49 C48 120.0(7) . . ?
C44 C50 C49 117.4(7) . . ?
C44 C50 C45 123.3(7) . . ?
C49 C50 C45 119.2(7) . . ?
N5 C51 C53 111.4(6) . . ?
N5 C51 H51A 109.4 . . ?
C53 C51 H51A 109.4 . . ?
N5 C51 H51B 109.4 . . ?
C53 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
N8 C52 C59 123.2(7) . . ?
N8 C52 H52 118.4 . . ?
C59 C52 H52 118.4 . . ?
C54 C53 N8 123.3(7) . . ?
C54 C53 C51 121.4(6) . . ?
N8 C53 C51 115.3(6) . . ?
C53 C54 C60 119.0(7) . . ?
C53 C54 H54 120.5 . . ?
C60 C54 H54 120.5 . . ?
C56 C55 C60 120.1(9) . . ?
C56 C55 H55 119.9 . . ?
C60 C55 H55 119.9 . . ?
C55 C56 C57 121.1(8) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 120.4(8) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.8(8) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C52 118.9(6) . . ?
C60 C59 C58 119.2(7) . . ?
C52 C59 C58 121.9(7) . . ?
C59 C60 C55 119.4(7) . . ?
C59 C60 C54 117.4(6) . . ?
C55 C60 C54 123.2(8) . . ?
N9 C61 C62 177(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C63 C64 177.9(18) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 C66 177.8(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N12 C67 C68 172(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
Mn1 O2 1.779(5) . ?
Mn1 O1 1.787(5) . ?
Mn1 N4 2.019(6) . ?
Mn1 N2 2.032(6) . ?
Mn1 N3 2.042(6) . ?
Mn1 N1 2.064(6) . ?
Mn1 Mn2 2.6432(14) . ?
Mn2 O1 1.831(5) . ?
Mn2 O2 1.843(5) . ?
Mn2 N6 2.049(6) . ?
Mn2 N5 2.130(6) . ?
Mn2 N7 2.252(5) . ?
Mn2 N8 2.268(5) . ?
Cl1 O4 1.374(9) . ?
Cl1 O3 1.374(8) . ?
Cl1 O5 1.381(9) . ?
Cl1 O6 1.431(10) . ?
Cl2 O9 1.364(10) . ?
Cl2 O10 1.397(8) . ?
Cl2 O7 1.405(8) . ?
Cl2 O8 1.412(9) . ?
Cl3 O11 1.268(14) . ?
Cl3 O13 1.336(10) . ?
Cl3 O12 1.355(8) . ?
Cl3 O15 1.56(3) . ?
Cl3 O14 1.59(4) . ?
O11 O15 1.63(4) . ?
O11 O14 1.71(5) . ?
N1 C11 1.481(10) . ?
N1 C21 1.482(11) . ?
N1 C1 1.513(10) . ?
N2 C2 1.321(9) . ?
N2 C3 1.377(10) . ?
N3 C12 1.315(10) . ?
N3 C13 1.358(9) . ?
N4 C22 1.324(9) . ?
N4 C23 1.383(9) . ?
N5 C41 1.472(9) . ?
N5 C31 1.500(10) . ?
N5 C51 1.501(8) . ?
N6 C32 1.315(9) . ?
N6 C33 1.389(9) . ?
N7 C42 1.334(8) . ?
N7 C43 1.370(9) . ?
N8 C52 1.323(9) . ?
N8 C53 1.371(9) . ?
N9 C61 1.114(19) . ?
N10 C63 1.125(17) . ?
N11 C65 1.116(19) . ?
N12 C67 1.11(2) . ?
C1 C3 1.488(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.409(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C4 C10 1.411(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(18) . ?
C5 C10 1.403(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(13) . ?
C11 C13 1.522(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.410(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(10) . ?
C14 C20 1.386(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(18) . ?
C15 C20 1.421(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(13) . ?
C21 C23 1.492(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C29 1.411(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(11) . ?
C24 C30 1.410(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.356(17) . ?
C25 C30 1.411(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.433(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(13) . ?
C31 C33 1.521(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C39 1.411(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.341(11) . ?
C34 C40 1.439(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(15) . ?
C35 C40 1.403(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.434(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(12) . ?
C41 C43 1.495(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C49 1.403(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(9) . ?
C44 C50 1.404(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(12) . ?
C45 C50 1.423(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.429(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.420(10) . ?
C51 C53 1.516(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C59 1.409(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(9) . ?
C54 C60 1.441(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.364(13) . ?
C55 C60 1.410(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.419(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(11) . ?
C61 C62 1.47(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.40(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.41(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.38(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
O2 Mn1 O1 Mn2 -0.3(2) . . . . ?
N4 Mn1 O1 Mn2 99.3(2) . . . . ?
N3 Mn1 O1 Mn2 -99.8(2) . . . . ?
N1 Mn1 O1 Mn2 178.9(2) . . . . ?
O2 Mn2 O1 Mn1 0.3(2) . . . . ?
N6 Mn2 O1 Mn1 -177.4(2) . . . . ?
N7 Mn2 O1 Mn1 93.6(2) . . . . ?
N8 Mn2 O1 Mn1 -94.4(2) . . . . ?
O1 Mn1 O2 Mn2 0.3(2) . . . . ?
N4 Mn1 O2 Mn2 -92.2(2) . . . . ?
N2 Mn1 O2 Mn2 178.9(2) . . . . ?
N3 Mn1 O2 Mn2 93.5(2) . . . . ?
O1 Mn2 O2 Mn1 -0.3(2) . . . . ?
N5 Mn2 O2 Mn1 -179.92(19) . . . . ?
N7 Mn2 O2 Mn1 -105.4(2) . . . . ?
N8 Mn2 O2 Mn1 102.8(2) . . . . ?
O13 Cl3 O11 O15 87(3) . . . . ?
O12 Cl3 O11 O15 -92(2) . . . . ?
O14 Cl3 O11 O15 176(2) . . . . ?
O13 Cl3 O11 O14 -90(2) . . . . ?
O12 Cl3 O11 O14 92(2) . . . . ?
O15 Cl3 O11 O14 -176(2) . . . . ?
O13 Cl3 O14 O11 122.4(13) . . . . ?
O12 Cl3 O14 O11 -118.6(12) . . . . ?
O15 Cl3 O14 O11 5(4) . . . . ?
O15 O11 O14 Cl3 -4(3) . . . . ?
O13 Cl3 O15 O11 -122.8(15) . . . . ?
O12 Cl3 O15 O11 118.2(12) . . . . ?
O14 Cl3 O15 O11 -6(4) . . . . ?
O14 O11 O15 Cl3 4(3) . . . . ?
C11 N1 C1 C3 102.2(8) . . . . ?
C21 N1 C1 C3 -133.1(7) . . . . ?
Mn1 N1 C1 C3 -16.9(8) . . . . ?
C3 N2 C2 C9 1.4(10) . . . . ?
Mn1 N2 C2 C9 -166.6(5) . . . . ?
C2 N2 C3 C4 -2.7(10) . . . . ?
Mn1 N2 C3 C4 166.4(6) . . . . ?
C2 N2 C3 C1 173.4(6) . . . . ?
Mn1 N2 C3 C1 -17.4(8) . . . . ?
N1 C1 C3 N2 22.9(9) . . . . ?
N1 C1 C3 C4 -161.1(7) . . . . ?
N2 C3 C4 C10 1.7(11) . . . . ?
C1 C3 C4 C10 -174.2(7) . . . . ?
C10 C5 C6 C7 -0.4(14) . . . . ?
C5 C6 C7 C8 0.2(15) . . . . ?
C6 C7 C8 C9 -0.5(13) . . . . ?
C7 C8 C9 C2 -177.5(7) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
N2 C2 C9 C8 179.5(7) . . . . ?
N2 C2 C9 C10 0.9(10) . . . . ?
C6 C5 C10 C4 -180.0(8) . . . . ?
C6 C5 C10 C9 0.9(12) . . . . ?
C3 C4 C10 C5 -178.5(8) . . . . ?
C3 C4 C10 C9 0.6(11) . . . . ?
C8 C9 C10 C5 -1.3(11) . . . . ?
C2 C9 C10 C5 177.3(7) . . . . ?
C8 C9 C10 C4 179.6(7) . . . . ?
C2 C9 C10 C4 -1.8(10) . . . . ?
C21 N1 C11 C13 154.0(7) . . . . ?
C1 N1 C11 C13 -80.6(8) . . . . ?
Mn1 N1 C11 C13 40.7(8) . . . . ?
C13 N3 C12 C19 2.6(10) . . . . ?
Mn1 N3 C12 C19 179.6(5) . . . . ?
C12 N3 C13 C14 -1.5(11) . . . . ?
Mn1 N3 C13 C14 -178.9(6) . . . . ?
C12 N3 C13 C11 -178.7(7) . . . . ?
Mn1 N3 C13 C11 4.0(8) . . . . ?
N1 C11 C13 N3 -30.6(9) . . . . ?
N1 C11 C13 C14 152.3(7) . . . . ?
N3 C13 C14 C20 -1.5(12) . . . . ?
C11 C13 C14 C20 175.4(8) . . . . ?
C20 C15 C16 C17 2.9(14) . . . . ?
C15 C16 C17 C18 -1.4(15) . . . . ?
C16 C17 C18 C19 -0.1(14) . . . . ?
C17 C18 C19 C12 -179.2(8) . . . . ?
C17 C18 C19 C20 0.2(12) . . . . ?
N3 C12 C19 C18 178.6(7) . . . . ?
N3 C12 C19 C20 -0.8(11) . . . . ?
C13 C14 C20 C19 3.3(12) . . . . ?
C13 C14 C20 C15 -179.7(8) . . . . ?
C18 C19 C20 C14 178.4(8) . . . . ?
C12 C19 C20 C14 -2.2(11) . . . . ?
C18 C19 C20 C15 1.2(12) . . . . ?
C12 C19 C20 C15 -179.4(7) . . . . ?
C16 C15 C20 C14 -179.8(8) . . . . ?
C16 C15 C20 C19 -2.7(13) . . . . ?
C11 N1 C21 C23 -159.6(7) . . . . ?
C1 N1 C21 C23 74.0(8) . . . . ?
Mn1 N1 C21 C23 -45.4(7) . . . . ?
C23 N4 C22 C29 -1.6(11) . . . . ?
Mn1 N4 C22 C29 176.4(5) . . . . ?
C22 N4 C23 C24 3.1(11) . . . . ?
Mn1 N4 C23 C24 -175.1(6) . . . . ?
C22 N4 C23 C21 -178.3(7) . . . . ?
Mn1 N4 C23 C21 3.5(9) . . . . ?
N1 C21 C23 C24 -152.8(8) . . . . ?
N1 C21 C23 N4 28.7(9) . . . . ?
N4 C23 C24 C30 -1.3(13) . . . . ?
C21 C23 C24 C30 -179.7(8) . . . . ?
C30 C25 C26 C27 -0.8(15) . . . . ?
C25 C26 C27 C28 1.9(15) . . . . ?
C26 C27 C28 C29 -1.5(14) . . . . ?
C27 C28 C29 C22 177.1(8) . . . . ?
C27 C28 C29 C30 0.0(12) . . . . ?
N4 C22 C29 C28 -178.7(7) . . . . ?
N4 C22 C29 C30 -1.7(11) . . . . ?
C23 C24 C30 C25 177.5(8) . . . . ?
C23 C24 C30 C29 -1.9(12) . . . . ?
C26 C25 C30 C24 179.9(9) . . . . ?
C26 C25 C30 C29 -0.7(14) . . . . ?
C28 C29 C30 C24 -179.5(8) . . . . ?
C22 C29 C30 C24 3.3(11) . . . . ?
C28 C29 C30 C25 1.0(12) . . . . ?
C22 C29 C30 C25 -176.1(8) . . . . ?
C41 N5 C31 C33 135.4(6) . . . . ?
C51 N5 C31 C33 -103.0(7) . . . . ?
Mn2 N5 C31 C33 16.8(7) . . . . ?
C33 N6 C32 C39 1.1(10) . . . . ?
Mn2 N6 C32 C39 167.3(5) . . . . ?
C32 N6 C33 C34 1.8(10) . . . . ?
Mn2 N6 C33 C34 -165.7(5) . . . . ?
C32 N6 C33 C31 -176.5(6) . . . . ?
Mn2 N6 C33 C31 16.0(7) . . . . ?
N5 C31 C33 C34 159.5(6) . . . . ?
N5 C31 C33 N6 -22.3(9) . . . . ?
N6 C33 C34 C40 -3.5(10) . . . . ?
C31 C33 C34 C40 174.6(6) . . . . ?
C40 C35 C36 C37 1.5(13) . . . . ?
C35 C36 C37 C38 -1.0(13) . . . . ?
C36 C37 C38 C39 -0.1(12) . . . . ?
N6 C32 C39 C40 -2.0(10) . . . . ?
N6 C32 C39 C38 -179.9(6) . . . . ?
C37 C38 C39 C40 0.7(11) . . . . ?
C37 C38 C39 C32 178.6(7) . . . . ?
C36 C35 C40 C39 -0.8(11) . . . . ?
C36 C35 C40 C34 -179.1(7) . . . . ?
C32 C39 C40 C35 -178.2(7) . . . . ?
C38 C39 C40 C35 -0.2(10) . . . . ?
C32 C39 C40 C34 0.2(9) . . . . ?
C38 C39 C40 C34 178.1(6) . . . . ?
C33 C34 C40 C35 -179.2(7) . . . . ?
C33 C34 C40 C39 2.5(10) . . . . ?
C31 N5 C41 C43 -70.3(8) . . . . ?
C51 N5 C41 C43 166.3(6) . . . . ?
Mn2 N5 C41 C43 49.0(7) . . . . ?
C43 N7 C42 C49 2.4(10) . . . . ?
Mn2 N7 C42 C49 -170.0(5) . . . . ?
C42 N7 C43 C44 -3.2(10) . . . . ?
Mn2 N7 C43 C44 170.4(6) . . . . ?
C42 N7 C43 C41 -179.9(6) . . . . ?
Mn2 N7 C43 C41 -6.3(8) . . . . ?
N5 C41 C43 N7 -27.6(9) . . . . ?
N5 C41 C43 C44 155.8(7) . . . . ?
N7 C43 C44 C50 1.5(12) . . . . ?
C41 C43 C44 C50 177.8(8) . . . . ?
C50 C45 C46 C47 1.3(15) . . . . ?
C45 C46 C47 C48 -2.1(15) . . . . ?
C46 C47 C48 C49 0.7(13) . . . . ?
N7 C42 C49 C50 0.2(10) . . . . ?
N7 C42 C49 C48 178.8(7) . . . . ?
C47 C48 C49 C42 -177.1(7) . . . . ?
C47 C48 C49 C50 1.5(11) . . . . ?
C43 C44 C50 C49 1.1(12) . . . . ?
C43 C44 C50 C45 -177.1(8) . . . . ?
C42 C49 C50 C44 -1.9(11) . . . . ?
C48 C49 C50 C44 179.5(7) . . . . ?
C42 C49 C50 C45 176.4(7) . . . . ?
C48 C49 C50 C45 -2.3(11) . . . . ?
C46 C45 C50 C44 179.0(9) . . . . ?
C46 C45 C50 C49 0.9(13) . . . . ?
C41 N5 C51 C53 -159.9(6) . . . . ?
C31 N5 C51 C53 76.6(7) . . . . ?
Mn2 N5 C51 C53 -43.3(7) . . . . ?
C53 N8 C52 C59 -0.6(11) . . . . ?
Mn2 N8 C52 C59 177.8(5) . . . . ?
C52 N8 C53 C54 -0.5(11) . . . . ?
Mn2 N8 C53 C54 -179.2(6) . . . . ?
C52 N8 C53 C51 177.0(6) . . . . ?
Mn2 N8 C53 C51 -1.7(8) . . . . ?
N5 C51 C53 C54 -152.9(7) . . . . ?
N5 C51 C53 N8 29.6(9) . . . . ?
N8 C53 C54 C60 2.8(12) . . . . ?
C51 C53 C54 C60 -174.5(7) . . . . ?
C60 C55 C56 C57 -1.3(14) . . . . ?
C55 C56 C57 C58 0.0(14) . . . . ?
C56 C57 C58 C59 0.5(13) . . . . ?
N8 C52 C59 C60 -0.7(11) . . . . ?
N8 C52 C59 C58 -178.3(7) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
C57 C58 C59 C52 177.8(7) . . . . ?
C52 C59 C60 C55 -179.1(7) . . . . ?
C58 C59 C60 C55 -1.5(11) . . . . ?
C52 C59 C60 C54 2.9(10) . . . . ?
C58 C59 C60 C54 -179.4(7) . . . . ?
C56 C55 C60 C59 2.0(12) . . . . ?
C56 C55 C60 C54 179.9(8) . . . . ?
C53 C54 C60 C59 -3.9(11) . . . . ?
C53 C54 C60 C55 178.2(8) . . . . ?
