#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:56:17 +0200 (lun 05 de abr de 2021) $
#$Revision: 263783 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706734.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_7706734
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_formula_moiety         'C64 H78 Cl3 Mn2 N12 O15'
_chemical_formula_sum            'C64 H78 Cl3 Mn2 N12 O15'
_chemical_formula_weight         1471.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 132.3620
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   25.4941
_cell_length_b                   19.1689
_cell_length_c                   19.1973
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.01
_cell_volume                     6932.089
_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 0.997
_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  0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33734
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3068.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1288P)²+10.9886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6834
_reflns_number_total             7928
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           1-isoBQDMDACH-Mn(ClO4)2
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_original_cell_volume        6932.0881
_cod_database_code               7706734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.500000 0.31680(3) 0.250000 0.03591(19) Uani 1 2 d S T P . .
Mn2 Mn 0.500000 0.45657(3) 0.250000 0.03380(19) Uani 1 2 d S T P . .
Cl1 Cl 0.19980(5) 0.40129(5) 0.04513(6) 0.0526(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24692(12) 0.73239(13) -0.02088(14) 0.0675(5) Uani 0.5 1 d . . P . .
O1 O 0.54766(11) 0.38431(11) 0.24866(14) 0.0361(5) Uani 1 1 d . . . . .
O2 O 0.2028(3) 0.4344(5) -0.0164(4) 0.172(3) Uani 1 1 d . . . . .
O3 O 0.1386(2) 0.4069(4) 0.0311(3) 0.132(2) Uani 1 1 d . . . . .
O4 O 0.2637(2) 0.3923(3) 0.1363(3) 0.133(2) Uani 1 1 d . . . . .
O5 O 0.1890(4) 0.3353(4) 0.0031(5) 0.089(2) Uani 0.5 1 d . . P . .
O6 O 0.2107(6) 0.4764(5) 0.0719(8) 0.133(4) Uani 0.5 1 d . . P . .
O7 O 0.2567(3) 0.6940(4) 0.0406(5) 0.180(3) Uani 1 1 d . . . . .
O8 O 0.1877(4) 0.7045(4) -0.1084(5) 0.086(2) Uani 0.5 1 d . . P . .
O9 O 0.3095(4) 0.7171(5) -0.0019(5) 0.092(2) Uani 0.5 1 d . . P . .
O10 O 0.000000 0.500000 0.000000 0.293(9) Uani 1 2 d S . P . .
O11 O -0.0317(7) 0.5915(14) -0.1165(18) 0.39(2) Uani 0.5 1 d . . P . .
N1 N 0.46004(16) 0.23529(15) 0.27655(19) 0.0463(6) Uani 1 1 d . . . . .
N2 N 0.42186(14) 0.30761(14) 0.10724(18) 0.0395(5) Uani 1 1 d . . . . .
N3 N 0.57075(13) 0.53852(14) 0.28510(17) 0.0381(6) Uani 1 1 d . . . . .
N4 N 0.43049(13) 0.47424(14) 0.09345(16) 0.0378(5) Uani 1 1 d . . . . .
N5 N 0.46257(19) 0.6299(2) 0.0104(3) 0.0663(9) Uani 1 1 d . . . . .
N6 N 0.1084(4) 0.6470(4) 0.0932(5) 0.138(2) Uani 1 1 d . . . . .
C1 C 0.4958(2) 0.16800(19) 0.2856(3) 0.0547(9) Uani 1 1 d . . . . .
H1 H 0.544422 0.167302 0.349977 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4571(3) 0.1022(2) 0.2757(3) 0.0712(13) Uani 1 1 d . . . . .
H2A H 0.454176 0.102080 0.324587 0.085 Uiso 1 1 calc R U . . .
H2B H 0.408087 0.101838 0.213125 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4966(3) 0.0372(2) 0.2863(4) 0.0843(16) Uani 1 1 d . . . . .
H3A H 0.544435 0.035985 0.350398 0.101 Uiso 1 1 calc R U . . .
H3B H 0.470573 -0.005056 0.278136 0.101 Uiso 1 1 calc R U . . .
C4 C 0.4838(2) 0.2531(2) 0.3697(2) 0.0508(8) Uani 1 1 d . . . . .
H4A H 0.479842 0.211471 0.396469 0.061 Uiso 1 1 calc R U . . .
H4B H 0.453076 0.290158 0.361646 0.061 Uiso 1 1 calc R U . . .
C5 C 0.44090(19) 0.27755(17) 0.0647(2) 0.0435(7) Uani 1 1 d . . . . .
C6 C 0.35460(17) 0.33426(19) 0.0549(2) 0.0440(7) Uani 1 1 d . . . . .
H6 H 0.341070 0.353891 0.086241 0.053 Uiso 1 1 calc R U . . .
C7 C 0.30711(18) 0.3330(2) -0.0408(2) 0.0496(8) Uani 1 1 d . . . . .
H7 H 0.260766 0.351468 -0.075778 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2814(2) 0.3068(2) -0.1884(2) 0.0614(11) Uani 1 1 d . . . . .
H8 H 0.235842 0.327830 -0.225944 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3037(2) 0.2789(2) -0.2300(3) 0.0647(11) Uani 1 1 d . . . . .
H9 H 0.273899 0.282156 -0.296425 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3693(3) 0.2459(2) -0.1773(3) 0.0630(11) Uani 1 1 d . . . . .
H10 H 0.382410 0.224827 -0.208461 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4151(2) 0.24335(19) -0.0805(3) 0.0537(9) Uani 1 1 d . . . . .
H11 H 0.460112 0.221441 -0.044750 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3947(2) 0.27367(18) -0.0347(2) 0.0474(8) Uani 1 1 d . . . . .
C13 C 0.32657(19) 0.3044(2) -0.0885(2) 0.0493(8) Uani 1 1 d . . . . .
C14 C 0.3813(2) 0.2314(2) 0.2070(3) 0.0564(9) Uani 1 1 d . . . . .
H14A H 0.361663 0.278024 0.197592 0.068 Uiso 1 1 calc R U . . .
H14B H 0.365991 0.199896 0.230539 0.068 Uiso 1 1 calc R U . . .
H14C H 0.364342 0.213736 0.146870 0.068 Uiso 1 1 calc R U . . .
C15 C 0.54029(18) 0.60592(17) 0.2876(2) 0.0439(7) Uani 1 1 d . . . . .
H15 H 0.554359 0.608446 0.350324 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5690(2) 0.6713(2) 0.2773(3) 0.0544(9) Uani 1 1 d . . . . .
H16A H 0.555277 0.670816 0.215179 0.065 Uiso 1 1 calc R U . . .
H16B H 0.621519 0.671662 0.326867 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5393(3) 0.7375(2) 0.2858(4) 0.0740(12) Uani 1 1 d . . . . .
H17A H 0.556107 0.739664 0.349598 0.089 Uiso 1 1 calc R U . . .
H17B H 0.557211 0.779262 0.277086 0.089 Uiso 1 1 calc R U . . .
C18 C 0.64030(16) 0.52610(19) 0.3807(2) 0.0427(7) Uani 1 1 d . . . . .
H18A H 0.669032 0.569294 0.404409 0.051 Uiso 1 1 calc R U . . .
H18B H 0.666058 0.489214 0.378016 0.051 Uiso 1 1 calc R U . . .
C19 C 0.36880(16) 0.50405(17) 0.0521(2) 0.0386(6) Uani 1 1 d . . . . .
C20 C 0.44310(16) 0.45013(16) 0.0386(2) 0.0381(6) Uani 1 1 d . . . . .
H20 H 0.487437 0.428685 0.068375 0.046 Uiso 1 1 calc R U . . .
C21 C 0.39431(17) 0.45587(17) -0.0571(2) 0.0424(7) Uani 1 1 d . . . . .
H21 H 0.404820 0.438182 -0.092731 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2755(2) 0.4959(2) -0.2021(2) 0.0587(10) Uani 1 1 d . . . . .
H22 H 0.284000 0.479631 -0.240478 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2121(2) 0.5269(3) -0.2428(3) 0.0701(12) Uani 1 1 d . . . . .
H23 H 0.176949 0.531767 -0.309390 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1982(2) 0.5519(3) -0.1875(3) 0.0652(11) Uani 1 1 d . . . . .
H24 H 0.154060 0.573483 -0.216838 0.078 Uiso 1 1 calc R U . . .
C25 C 0.24860(19) 0.5449(2) -0.0911(2) 0.0534(9) Uani 1 1 d . . . . .
H25 H 0.239083 0.561594 -0.053989 0.064 Uiso 1 1 calc R U . . .
C26 C 0.31457(16) 0.51305(19) -0.0471(2) 0.0432(7) Uani 1 1 d . . . . .
C27 C 0.32816(17) 0.48800(19) -0.1035(2) 0.0441(7) Uani 1 1 d . . . . .
C28 C 0.58318(18) 0.54067(19) 0.2199(2) 0.0456(7) Uani 1 1 d . . . . .
H28A H 0.594879 0.493753 0.213682 0.055 Uiso 1 1 calc R U . . .
H28B H 0.622655 0.572376 0.245101 0.055 Uiso 1 1 calc R U . . .
H28C H 0.540215 0.557296 0.157976 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4065(2) 0.6497(2) -0.0523(3) 0.0569(9) Uani 1 1 d . . . . .
C30 C 0.3374(3) 0.6722(3) -0.1343(5) 0.112(2) Uani 1 1 d . . . . .
H30A H 0.336124 0.723317 -0.136917 0.134 Uiso 1 1 calc R U . . .
H30B H 0.302483 0.655338 -0.131637 0.134 Uiso 1 1 calc R U . . .
H30C H 0.326090 0.653525 -0.190572 0.134 Uiso 1 1 calc R U . . .
C31 C 0.1195(5) 0.6307(3) 0.0450(6) 0.113(2) Uani 1 1 d . . . . .
C32 C 0.1251(7) 0.6084(4) -0.0246(10) 0.183(5) Uani 1 1 d . . . . .
H32A H 0.158424 0.639070 -0.019342 0.219 Uiso 1 1 calc R U . . .
H32B H 0.078331 0.611345 -0.088544 0.219 Uiso 1 1 calc R U . . .
H32C H 0.142352 0.560206 -0.011375 0.219 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
O1 Mn1 O1 87.22(13) . 2_655 ?
O1 Mn1 N2 95.81(10) . . ?
O1 Mn1 N2 91.37(10) 2_655 . ?
O1 Mn1 N2 91.37(10) . 2_655 ?
O1 Mn1 N2 95.81(10) 2_655 2_655 ?
N2 Mn1 N2 170.08(15) . 2_655 ?
O1 Mn1 N1 170.00(10) . . ?
O1 Mn1 N1 95.11(11) 2_655 . ?
N2 Mn1 N1 93.86(11) . . ?
N2 Mn1 N1 78.72(11) 2_655 . ?
O1 Mn1 N1 95.11(10) . 2_655 ?
O1 Mn1 N1 170.00(10) 2_655 2_655 ?
N2 Mn1 N1 78.72(11) . 2_655 ?
N2 Mn1 N1 93.86(11) 2_655 2_655 ?
N1 Mn1 N1 84.26(16) . 2_655 ?
O1 Mn1 Mn2 43.61(7) . . ?
O1 Mn1 Mn2 43.61(7) 2_655 . ?
N2 Mn1 Mn2 94.96(8) . . ?
N2 Mn1 Mn2 94.96(8) 2_655 . ?
N1 Mn1 Mn2 137.87(8) . . ?
N1 Mn1 Mn2 137.87(8) 2_655 . ?
O1 Mn2 O1 83.33(13) . 2_655 ?
O1 Mn2 N3 165.86(9) . 2_655 ?
O1 Mn2 N3 97.60(10) 2_655 2_655 ?
O1 Mn2 N3 97.60(10) . . ?
O1 Mn2 N3 165.86(9) 2_655 . ?
N3 Mn2 N3 84.97(14) 2_655 . ?
O1 Mn2 N4 101.32(9) . 2_655 ?
O1 Mn2 N4 91.57(9) 2_655 2_655 ?
N3 Mn2 N4 92.77(9) 2_655 2_655 ?
N3 Mn2 N4 74.38(9) . 2_655 ?
O1 Mn2 N4 91.57(9) . . ?
O1 Mn2 N4 101.32(9) 2_655 . ?
N3 Mn2 N4 74.38(9) 2_655 . ?
N3 Mn2 N4 92.77(9) . . ?
N4 Mn2 N4 162.77(14) 2_655 . ?
O1 Mn2 Mn1 41.66(6) . . ?
O1 Mn2 Mn1 41.66(6) 2_655 . ?
N3 Mn2 Mn1 137.52(7) 2_655 . ?
N3 Mn2 Mn1 137.52(7) . . ?
N4 Mn2 Mn1 98.62(7) 2_655 . ?
N4 Mn2 Mn1 98.61(7) . . ?
O4 Cl1 O2 116.2(3) . . ?
O4 Cl1 O3 117.7(3) . . ?
O2 Cl1 O3 119.7(3) . . ?
O4 Cl1 O5 102.7(4) . . ?
O2 Cl1 O5 91.4(5) . . ?
O3 Cl1 O5 101.2(4) . . ?
O4 Cl1 O6 84.1(5) . . ?
O2 Cl1 O6 75.4(6) . . ?
O3 Cl1 O6 85.3(5) . . ?
O5 Cl1 O6 166.7(5) . . ?
Cl2 Cl2 O7 79.3(4) 7_565 . ?
Cl2 Cl2 O8 134.0(4) 7_565 . ?
O7 Cl2 O8 105.8(5) . . ?
Cl2 Cl2 O9 113.8(5) 7_565 . ?
O7 Cl2 O9 99.3(5) . . ?
O8 Cl2 O9 110.3(5) . . ?
Cl2 Cl2 O7 59.2(4) 7_565 7_565 ?
O7 Cl2 O7 138.5(3) . 7_565 ?
O8 Cl2 O7 103.3(4) . 7_565 ?
O9 Cl2 O7 97.5(5) . 7_565 ?
Cl2 Cl2 O9 39.8(3) 7_565 7_565 ?
O7 Cl2 O9 78.3(4) . 7_565 ?
O8 Cl2 O9 95.4(4) . 7_565 ?
O9 Cl2 O9 153.7(2) . 7_565 ?
O7 Cl2 O9 70.1(4) 7_565 7_565 ?
Mn1 O1 Mn2 94.73(10) . . ?
Cl1 O2 O6 55.0(4) . . ?
Cl1 O6 O2 49.7(4) . . ?
Cl2 O7 Cl2 41.5(3) . 7_565 ?
Cl2 O9 Cl2 26.3(2) . 7_565 ?
C14 N1 C4 107.5(3) . . ?
C14 N1 C1 113.8(3) . . ?
C4 N1 C1 109.2(3) . . ?
C14 N1 Mn1 113.6(2) . . ?
C4 N1 Mn1 104.4(2) . . ?
C1 N1 Mn1 107.9(2) . . ?
C5 N2 C6 120.3(3) . . ?
C5 N2 Mn1 115.6(2) . . ?
C6 N2 Mn1 124.0(2) . . ?
C18 N3 C28 107.0(2) . . ?
C18 N3 C15 107.9(2) . . ?
C28 N3 C15 113.9(2) . . ?
C18 N3 Mn2 109.00(19) . . ?
C28 N3 Mn2 111.72(19) . . ?
C15 N3 Mn2 107.12(18) . . ?
C19 N4 C20 119.0(2) . . ?
C19 N4 Mn2 114.36(18) . . ?
C20 N4 Mn2 126.2(2) . . ?
N1 C1 C1 109.5(2) . 2_655 ?
N1 C1 C2 113.5(4) . . ?
C1 C1 C2 110.9(3) 2_655 . ?
N1 C1 H1 107.5 . . ?
C1 C1 H1 107.5 2_655 . ?
C2 C1 H1 107.5 . . ?
C3 C2 C1 110.1(4) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C3 C3 C2 110.6(3) 2_655 . ?
C3 C3 H3A 109.5 2_655 . ?
C2 C3 H3A 109.5 . . ?
C3 C3 H3B 109.5 2_655 . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C5 109.6(3) . 2_655 ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 2_655 . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 2_655 . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C12 122.3(3) . . ?
N2 C5 C4 114.3(3) . 2_655 ?
C12 C5 C4 123.3(3) . 2_655 ?
C7 C6 N2 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
N2 C6 H6 119.4 . . ?
C6 C7 C13 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C13 C7 H7 120.0 . . ?
C9 C8 C13 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C13 C8 H8 120.1 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C5 122.6(3) . . ?
C11 C12 C13 120.1(3) . . ?
C5 C12 C13 117.3(3) . . ?
C7 C13 C12 118.8(3) . . ?
C7 C13 C8 122.7(4) . . ?
C12 C13 C8 118.5(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 N3 111.2(2) 2_655 . ?
C15 C15 C16 109.6(2) 2_655 . ?
N3 C15 C16 113.1(3) . . ?
C15 C15 H15 107.6 2_655 . ?
N3 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C15 C16 C17 110.4(3) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C17 C16 110.9(3) 2_655 . ?
C17 C17 H17A 109.5 2_655 . ?
C16 C17 H17A 109.5 . . ?
C17 C17 H17B 109.5 2_655 . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 C19 111.0(2) . 2_655 ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 2_655 . ?
N3 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 2_655 . ?
H18A C18 H18B 108.0 . . ?
N4 C19 C26 123.1(3) . . ?
N4 C19 C18 114.3(2) . 2_655 ?
C26 C19 C18 122.5(3) . 2_655 ?
C21 C20 N4 122.3(3) . . ?
C21 C20 H20 118.8 . . ?
N4 C20 H20 118.8 . . ?
C20 C21 C27 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C27 C21 H21 119.9 . . ?
C23 C22 C27 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C27 C22 H22 119.9 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C19 123.0(3) . . ?
C25 C26 C27 119.4(3) . . ?
C19 C26 C27 117.5(3) . . ?
C22 C27 C21 123.2(3) . . ?
C22 C27 C26 119.1(3) . . ?
C21 C27 C26 117.8(3) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 176.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 173.7(10) . . ?
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 . . ?
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 O1 1.787(2) . ?
Mn1 O1 1.787(2) 2_655 ?
Mn1 N2 2.038(3) . ?
Mn1 N2 2.038(3) 2_655 ?
Mn1 N1 2.107(3) . ?
Mn1 N1 2.107(3) 2_655 ?
Mn1 Mn2 2.6793(9) . ?
Mn2 O1 1.854(2) . ?
Mn2 O1 1.854(2) 2_655 ?
Mn2 N3 2.130(3) 2_655 ?
Mn2 N3 2.130(3) . ?
Mn2 N4 2.261(2) 2_655 ?
Mn2 N4 2.261(2) . ?
Cl1 O4 1.380(4) . ?
Cl1 O2 1.387(5) . ?
Cl1 O3 1.396(4) . ?
Cl1 O5 1.423(6) . ?
Cl1 O6 1.490(9) . ?
Cl2 Cl2 0.976(4) 7_565 ?
Cl2 O7 1.265(8) . ?
Cl2 O8 1.403(7) . ?
Cl2 O9 1.408(7) . ?
Cl2 O7 1.448(7) 7_565 ?
Cl2 O9 2.012(8) 7_565 ?
O2 O6 1.761(12) . ?
N1 C14 1.485(5) . ?
N1 C4 1.490(4) . ?
N1 C1 1.520(5) . ?
N2 C5 1.330(4) . ?
N2 C6 1.374(4) . ?
N3 C18 1.478(4) . ?
N3 C28 1.484(4) . ?
N3 C15 1.525(4) . ?
N4 C19 1.322(4) . ?
N4 C20 1.372(4) . ?
N5 C29 1.148(5) . ?
N6 C31 1.178(9) . ?
C1 C1 1.521(7) 2_655 ?
C1 C2 1.533(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.527(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.516(11) 2_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.494(5) 2_655 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C12 1.416(4) . ?
C6 C7 1.358(4) . ?
C6 H6 0.9500 . ?
C7 C13 1.414(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(6) . ?
C8 C13 1.424(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C15 1.519(7) 2_655 ?
C15 C16 1.531(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.540(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C17 1.482(10) 2_655 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(4) 2_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.421(4) . ?
C20 C21 1.361(4) . ?
C20 H20 0.9500 . ?
C21 C27 1.411(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(6) . ?
C22 C27 1.408(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.424(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.499(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O1 Mn1 O1 Mn2 0.0 2_655 . . . ?
N2 Mn1 O1 Mn2 91.10(10) . . . . ?
N2 Mn1 O1 Mn2 -95.75(10) 2_655 . . . ?
N1 Mn1 O1 Mn2 -103.8(6) . . . . ?
N1 Mn1 O1 Mn2 170.25(10) 2_655 . . . ?
O1 Mn2 O1 Mn1 0.0 2_655 . . . ?
N3 Mn2 O1 Mn1 -94.6(4) 2_655 . . . ?
N3 Mn2 O1 Mn1 165.78(9) . . . . ?
N4 Mn2 O1 Mn1 90.28(10) 2_655 . . . ?
N4 Mn2 O1 Mn1 -101.22(10) . . . . ?
O4 Cl1 O2 O6 -75.7(6) . . . . ?
O3 Cl1 O2 O6 75.7(6) . . . . ?
O5 Cl1 O2 O6 179.4(6) . . . . ?
O4 Cl1 O6 O2 119.1(4) . . . . ?
O3 Cl1 O6 O2 -122.4(3) . . . . ?
O5 Cl1 O6 O2 -3(3) . . . . ?
O8 Cl2 O7 Cl2 -133.0(5) . . . 7_565 ?
O9 Cl2 O7 Cl2 112.7(5) . . . 7_565 ?
O7 Cl2 O7 Cl2 -0.006(1) 7_565 . . 7_565 ?
O9 Cl2 O7 Cl2 -40.6(3) 7_565 . . 7_565 ?
O7 Cl2 O9 Cl2 -82.4(5) . . . 7_565 ?
O8 Cl2 O9 Cl2 166.8(7) . . . 7_565 ?
O7 Cl2 O9 Cl2 59.6(5) 7_565 . . 7_565 ?
O9 Cl2 O9 Cl2 0.003(2) 7_565 . . 7_565 ?
C14 N1 C1 C1 88.8(4) . . . 2_655 ?
C4 N1 C1 C1 -151.1(4) . . . 2_655 ?
Mn1 N1 C1 C1 -38.2(4) . . . 2_655 ?
C14 N1 C1 C2 -35.8(4) . . . . ?
C4 N1 C1 C2 84.3(4) . . . . ?
Mn1 N1 C1 C2 -162.8(3) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
C1 C1 C2 C3 56.6(5) 2_655 . . . ?
C1 C2 C3 C3 -57.8(6) . . . 2_655 ?
C14 N1 C4 C5 -163.8(3) . . . 2_655 ?
C1 N1 C4 C5 72.3(4) . . . 2_655 ?
Mn1 N1 C4 C5 -42.9(3) . . . 2_655 ?
C6 N2 C5 C12 2.2(5) . . . . ?
Mn1 N2 C5 C12 -173.6(2) . . . . ?
C6 N2 C5 C4 178.2(3) . . . 2_655 ?
Mn1 N2 C5 C4 2.4(4) . . . 2_655 ?
C5 N2 C6 C7 -2.5(5) . . . . ?
Mn1 N2 C6 C7 172.9(3) . . . . ?
N2 C6 C7 C13 -0.4(5) . . . . ?
C13 C8 C9 C10 2.0(6) . . . . ?
C8 C9 C10 C11 -3.2(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C5 -175.4(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
N2 C5 C12 C11 178.4(3) . . . . ?
C4 C5 C12 C11 2.8(5) 2_655 . . . ?
N2 C5 C12 C13 1.0(5) . . . . ?
C4 C5 C12 C13 -174.6(3) 2_655 . . . ?
C6 C7 C13 C12 3.6(5) . . . . ?
C6 C7 C13 C8 -174.6(4) . . . . ?
C11 C12 C13 C7 178.7(3) . . . . ?
C5 C12 C13 C7 -3.8(5) . . . . ?
C11 C12 C13 C8 -3.0(5) . . . . ?
C5 C12 C13 C8 174.4(3) . . . . ?
C9 C8 C13 C7 179.2(4) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C18 N3 C15 C15 -153.1(3) . . . 2_655 ?
C28 N3 C15 C15 88.2(4) . . . 2_655 ?
Mn2 N3 C15 C15 -35.9(3) . . . 2_655 ?
C18 N3 C15 C16 83.0(3) . . . . ?
C28 N3 C15 C16 -35.7(4) . . . . ?
Mn2 N3 C15 C16 -159.7(2) . . . . ?
C15 C15 C16 C17 58.4(4) 2_655 . . . ?
N3 C15 C16 C17 -176.9(3) . . . . ?
C15 C16 C17 C17 -57.5(6) . . . 2_655 ?
C28 N3 C18 C19 -164.9(3) . . . 2_655 ?
C15 N3 C18 C19 72.1(3) . . . 2_655 ?
Mn2 N3 C18 C19 -43.9(3) . . . 2_655 ?
C20 N4 C19 C26 -0.5(5) . . . . ?
Mn2 N4 C19 C26 -173.2(3) . . . . ?
C20 N4 C19 C18 177.8(3) . . . 2_655 ?
Mn2 N4 C19 C18 5.1(4) . . . 2_655 ?
C19 N4 C20 C21 0.1(5) . . . . ?
Mn2 N4 C20 C21 171.8(2) . . . . ?
N4 C20 C21 C27 0.6(5) . . . . ?
C27 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C25 C26 C19 -179.8(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
N4 C19 C26 C25 180.0(3) . . . . ?
C18 C19 C26 C25 1.8(5) 2_655 . . . ?
N4 C19 C26 C27 0.4(5) . . . . ?
C18 C19 C26 C27 -177.7(3) 2_655 . . . ?
C23 C22 C27 C21 179.3(4) . . . . ?
C23 C22 C27 C26 -0.3(6) . . . . ?
C20 C21 C27 C22 179.7(3) . . . . ?
C20 C21 C27 C26 -0.7(5) . . . . ?
C25 C26 C27 C22 0.3(5) . . . . ?
C19 C26 C27 C22 179.8(3) . . . . ?
C25 C26 C27 C21 -179.4(3) . . . . ?
C19 C26 C27 C21 0.2(5) . . . . ?
