#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:56:17 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706737.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_7706737
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         'C36 H33 Cl2 Mn N7 O8'
_chemical_formula_sum            'C36 H33 Cl2 Mn N7 O8'
_chemical_formula_weight         817.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                104.912(3)
_cell_angle_beta                 109.608(4)
_cell_angle_gamma                106.407(2)
_cell_formula_units_Z            2
_cell_length_a                   12.156(5)
_cell_length_b                   12.543(5)
_cell_length_c                   14.590(6)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     1851.3(13)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.955
_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  0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14482
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         3.021
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             842.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0793P)²+1.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             8079
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           1-isoTQA-Mn(ClO4)2-mono
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_original_cell_volume        1851.3(14)
_cod_database_code               7706737
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-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 0.72689(4) 0.65952(4) 0.35515(3) 0.02704(14) Uani 1 1 d . . . . .
Cl1 Cl 0.24129(8) 0.67501(8) 0.00144(7) 0.0385(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69341(9) 1.18939(8) 0.43952(8) 0.0452(2) Uani 1 1 d . . . . .
O1 O 0.1806(3) 0.6479(3) 0.0658(3) 0.0651(9) Uani 1 1 d . . . . .
O2 O 0.1667(3) 0.5924(4) -0.1064(3) 0.0861(12) Uani 1 1 d . . . . .
O3 O 0.3612(3) 0.6666(3) 0.0360(2) 0.0647(9) Uani 1 1 d . . . . .
O4 O 0.2490(5) 0.7896(3) 0.0047(3) 0.0992(15) Uani 1 1 d . . . . .
O5 O 0.5871(3) 1.1101(3) 0.3390(3) 0.0741(10) Uani 1 1 d . . . . .
O6 O 0.7642(4) 1.1277(3) 0.4813(3) 0.1026(15) Uani 1 1 d . . . . .
O7 O 0.7715(5) 1.2871(4) 0.4321(4) 0.1205(19) Uani 1 1 d . . . . .
O8 O 0.6461(5) 1.2329(7) 0.5097(4) 0.163(3) Uani 1 1 d . . . . .
N1 N 0.5886(2) 0.7570(2) 0.33794(18) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.8275(2) 0.8480(2) 0.4877(2) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.5485(2) 0.5524(2) 0.3702(2) 0.0285(5) Uani 1 1 d . . . . .
N4 N 0.6568(3) 0.6692(2) 0.1910(2) 0.0308(6) Uani 1 1 d . . . . .
N5 N 0.8416(3) 0.6175(3) 0.4957(2) 0.0395(7) Uani 1 1 d . . . . .
N6 N 0.6866(3) 0.4641(3) 0.2632(2) 0.0395(7) Uani 1 1 d . . . . .
N7 N 1.0871(3) 1.3016(3) 0.6658(2) 0.0384(6) Uani 1 1 d . . . . .
C1 C 0.6114(3) 0.8312(3) 0.4443(2) 0.0263(6) Uani 1 1 d . . . . .
H1A H 0.559333 0.780928 0.469455 0.032 Uiso 1 1 calc R U . . .
H1B H 0.583889 0.897731 0.440708 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7500(3) 0.8830(3) 0.5216(2) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.9551(3) 0.8950(3) 0.5554(3) 0.0360(7) Uani 1 1 d . . . . .
H3 H 1.011267 0.873018 0.530114 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0037(3) 0.9719(3) 0.6576(3) 0.0367(7) Uani 1 1 d . . . . .
H4 H 1.092645 1.003170 0.701984 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9641(4) 1.0754(3) 0.8060(3) 0.0424(8) Uani 1 1 d . . . . .
H5 H 1.051622 1.106048 0.854353 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8798(4) 1.0991(3) 0.8415(3) 0.0448(9) Uani 1 1 d . . . . .
H6 H 0.908776 1.145022 0.914210 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7512(4) 1.0564(3) 0.7718(3) 0.0412(8) Uani 1 1 d . . . . .
H7 H 0.693659 1.074014 0.797618 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7067(3) 0.9895(3) 0.6666(2) 0.0329(7) Uani 1 1 d . . . . .
H8 H 0.619158 0.961798 0.619664 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7927(3) 0.9617(3) 0.6280(2) 0.0284(6) Uani 1 1 d . . . . .
C10 C 0.9232(3) 1.0055(3) 0.6981(2) 0.0329(7) Uani 1 1 d . . . . .
C11 C 0.4571(3) 0.6646(3) 0.2789(2) 0.0278(6) Uani 1 1 d . . . . .
H11A H 0.432308 0.639232 0.202188 0.033 Uiso 1 1 calc R U . . .
H11B H 0.398562 0.699449 0.294234 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4435(3) 0.5558(3) 0.3077(2) 0.0254(6) Uani 1 1 d . . . . .
C13 C 0.5383(3) 0.4537(3) 0.3968(3) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.614241 0.451903 0.442300 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4265(3) 0.3592(3) 0.3619(3) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.424521 0.294210 0.384241 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1925(4) 0.2591(3) 0.2456(3) 0.0417(8) Uani 1 1 d . . . . .
H15 H 0.185348 0.192347 0.266016 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0870(3) 0.2594(3) 0.1719(3) 0.0440(8) Uani 1 1 d . . . . .
H16 H 0.007034 0.192478 0.141087 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0965(3) 0.3576(3) 0.1417(3) 0.0407(8) Uani 1 1 d . . . . .
H17 H 0.023068 0.355467 0.089128 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2098(3) 0.4568(3) 0.1866(3) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.214238 0.523814 0.166807 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3201(3) 0.4585(3) 0.2629(2) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.3122(3) 0.3583(3) 0.2914(2) 0.0325(7) Uani 1 1 d . . . . .
C21 C 0.6161(3) 0.8335(2) 0.2799(2) 0.0255(6) Uani 1 1 d . . . . .
H21A H 0.690904 0.910154 0.329363 0.031 Uiso 1 1 calc R U . . .
H21B H 0.542023 0.853078 0.249583 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6431(3) 0.7701(3) 0.1926(2) 0.0256(6) Uani 1 1 d . . . . .
C23 C 0.6744(3) 0.6042(3) 0.1104(3) 0.0371(7) Uani 1 1 d . . . . .
H23 H 0.679468 0.529470 0.108295 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6851(3) 0.6417(3) 0.0332(3) 0.0380(7) Uani 1 1 d . . . . .
H24 H 0.696122 0.593384 -0.022002 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7009(4) 0.8024(3) -0.0365(3) 0.0443(8) Uani 1 1 d . . . . .
H25 H 0.715447 0.758232 -0.091472 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7007(4) 0.9130(4) -0.0275(3) 0.0541(10) Uani 1 1 d . . . . .
H26 H 0.717614 0.946856 -0.075123 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6758(4) 0.9774(3) 0.0514(3) 0.0499(10) Uani 1 1 d . . . . .
H27 H 0.674923 1.054116 0.056133 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6527(3) 0.9315(3) 0.1218(3) 0.0365(7) Uani 1 1 d . . . . .
H28 H 0.633940 0.975362 0.173849 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6566(3) 0.8194(3) 0.1171(2) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.6795(3) 0.7532(3) 0.0358(2) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.9105(3) 0.5971(3) 0.5555(3) 0.0370(7) Uani 1 1 d . . . . .
C32 C 1.0009(4) 0.5697(5) 0.6303(3) 0.0600(11) Uani 1 1 d . . . . .
H32A H 1.084473 0.601139 0.630455 0.072 Uiso 1 1 calc R U . . .
H32B H 0.970369 0.482036 0.609639 0.072 Uiso 1 1 calc R U . . .
H32C H 1.008636 0.607316 0.701254 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6615(4) 0.3653(3) 0.2244(3) 0.0389(7) Uani 1 1 d . . . . .
C34 C 0.6301(5) 0.2380(3) 0.1753(3) 0.0535(10) Uani 1 1 d . . . . .
H34A H 0.708917 0.224661 0.191733 0.064 Uiso 1 1 calc R U . . .
H34B H 0.582255 0.210229 0.098619 0.064 Uiso 1 1 calc R U . . .
H34C H 0.577844 0.192802 0.202391 0.064 Uiso 1 1 calc R U . . .
C35 C 1.0154(3) 1.3112(3) 0.6973(3) 0.0367(7) Uani 1 1 d . . . . .
C36 C 0.9245(4) 1.3255(4) 0.7376(4) 0.0499(10) Uani 1 1 d . . . . .
H36A H 0.969243 1.368590 0.814544 0.060 Uiso 1 1 calc R U . . .
H36B H 0.860450 1.245911 0.719497 0.060 Uiso 1 1 calc R U . . .
H36C H 0.882194 1.371803 0.706011 0.060 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)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
O O 0.0106 0.0060
;
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)
;
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
N6 Mn1 N2 159.46(10) . . ?
N6 Mn1 N4 84.42(10) . . ?
N2 Mn1 N4 111.37(9) . . ?
N6 Mn1 N7 82.59(11) . 2_776 ?
N2 Mn1 N7 87.29(10) . 2_776 ?
N4 Mn1 N7 79.81(10) . 2_776 ?
N6 Mn1 N3 77.95(10) . . ?
N2 Mn1 N3 107.97(9) . . ?
N4 Mn1 N3 107.47(10) . . ?
N7 Mn1 N3 158.31(10) 2_776 . ?
N6 Mn1 N1 129.19(10) . . ?
N2 Mn1 N1 70.41(9) . . ?
N4 Mn1 N1 69.56(9) . . ?
N7 Mn1 N1 130.91(10) 2_776 . ?
N3 Mn1 N1 70.05(9) . . ?
N6 Mn1 N5 81.13(11) . . ?
N2 Mn1 N5 79.87(10) . . ?
N4 Mn1 N5 158.47(10) . . ?
N7 Mn1 N5 82.56(11) 2_776 . ?
N3 Mn1 N5 85.05(10) . . ?
N1 Mn1 N5 131.92(10) . . ?
O4 Cl1 O3 113.9(3) . . ?
O4 Cl1 O1 106.5(2) . . ?
O3 Cl1 O1 110.66(19) . . ?
O4 Cl1 O2 107.3(3) . . ?
O3 Cl1 O2 106.94(19) . . ?
O1 Cl1 O2 111.6(2) . . ?
O7 Cl2 O8 107.8(4) . . ?
O7 Cl2 O6 110.1(3) . . ?
O8 Cl2 O6 108.1(4) . . ?
O7 Cl2 O5 111.3(2) . . ?
O8 Cl2 O5 108.4(3) . . ?
O6 Cl2 O5 111.0(2) . . ?
C11 N1 C1 110.7(2) . . ?
C11 N1 C21 110.8(2) . . ?
C1 N1 C21 110.7(2) . . ?
C11 N1 Mn1 108.14(17) . . ?
C1 N1 Mn1 108.69(17) . . ?
C21 N1 Mn1 107.71(17) . . ?
C2 N2 C3 118.9(3) . . ?
C2 N2 Mn1 113.4(2) . . ?
C3 N2 Mn1 121.7(2) . . ?
C12 N3 C13 118.4(3) . . ?
C12 N3 Mn1 112.38(19) . . ?
C13 N3 Mn1 122.4(2) . . ?
C22 N4 C23 119.6(3) . . ?
C22 N4 Mn1 113.34(19) . . ?
C23 N4 Mn1 122.6(2) . . ?
C31 N5 Mn1 168.3(3) . . ?
C33 N6 Mn1 173.0(3) . . ?
C35 N7 Mn1 161.9(3) . 2_776 ?
N1 C1 C2 111.6(2) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C9 122.4(3) . . ?
N2 C2 C1 117.2(3) . . ?
C9 C2 C1 120.3(3) . . ?
C4 C3 N2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
N2 C3 H3 118.9 . . ?
C3 C4 C10 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C10 C4 H4 119.8 . . ?
C6 C5 C10 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C10 C5 H5 119.5 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C2 118.1(3) . . ?
C8 C9 C2 122.0(3) . . ?
C4 C10 C9 117.9(3) . . ?
C4 C10 C5 123.8(3) . . ?
C9 C10 C5 118.2(3) . . ?
N1 C11 C12 111.5(2) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C19 122.6(3) . . ?
N3 C12 C11 117.5(3) . . ?
C19 C12 C11 119.9(3) . . ?
C14 C13 N3 123.8(3) . . ?
C14 C13 H13 118.1 . . ?
N3 C13 H13 118.1 . . ?
C13 C14 C20 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C20 C14 H14 120.4 . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C20 C15 H15 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C12 117.9(3) . . ?
C18 C19 C12 122.2(3) . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 C14 118.1(3) . . ?
C15 C20 C14 122.7(3) . . ?
N1 C21 C22 110.8(2) . . ?
N1 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C29 121.9(3) . . ?
N4 C22 C21 116.9(2) . . ?
C29 C22 C21 121.2(3) . . ?
C24 C23 N4 122.9(3) . . ?
C24 C23 H23 118.6 . . ?
N4 C23 H23 118.6 . . ?
C23 C24 C30 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C30 C24 H24 120.3 . . ?
C26 C25 C30 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 C22 123.1(3) . . ?
C30 C29 C22 118.0(3) . . ?
C24 C30 C25 122.2(3) . . ?
C24 C30 C29 118.2(3) . . ?
C25 C30 C29 119.6(3) . . ?
N5 C31 C32 178.1(4) . . ?
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 . . ?
N6 C33 C34 179.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 179.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 N6 2.288(3) . ?
Mn1 N2 2.291(3) . ?
Mn1 N4 2.306(3) . ?
Mn1 N7 2.315(3) 2_776 ?
Mn1 N3 2.320(3) . ?
Mn1 N1 2.328(2) . ?
Mn1 N5 2.341(3) . ?
Cl1 O4 1.401(3) . ?
Cl1 O3 1.418(3) . ?
Cl1 O1 1.424(3) . ?
Cl1 O2 1.430(3) . ?
Cl2 O7 1.376(4) . ?
Cl2 O8 1.401(4) . ?
Cl2 O6 1.406(3) . ?
Cl2 O5 1.436(3) . ?
N1 C11 1.468(4) . ?
N1 C1 1.475(4) . ?
N1 C21 1.475(3) . ?
N2 C2 1.327(4) . ?
N2 C3 1.373(4) . ?
N3 C12 1.316(4) . ?
N3 C13 1.374(4) . ?
N4 C22 1.318(4) . ?
N4 C23 1.367(4) . ?
N5 C31 1.128(4) . ?
N6 C33 1.122(4) . ?
N7 C35 1.134(4) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.426(4) . ?
C3 C4 1.360(5) . ?
C3 H3 0.9500 . ?
C4 C10 1.405(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(5) . ?
C5 C10 1.419(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.437(4) . ?
C13 C14 1.351(5) . ?
C13 H13 0.9500 . ?
C14 C20 1.419(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(5) . ?
C15 C20 1.417(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(4) . ?
C21 C22 1.507(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C29 1.426(4) . ?
C23 C24 1.357(5) . ?
C23 H23 0.9500 . ?
C24 C30 1.410(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(5) . ?
C25 C30 1.411(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(4) . ?
C31 C32 1.456(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.446(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.447(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C11 N1 C1 C2 153.2(2) . . . . ?
C21 N1 C1 C2 -83.5(3) . . . . ?
Mn1 N1 C1 C2 34.6(3) . . . . ?
C3 N2 C2 C9 -4.2(4) . . . . ?
Mn1 N2 C2 C9 149.3(2) . . . . ?
C3 N2 C2 C1 178.9(3) . . . . ?
Mn1 N2 C2 C1 -27.7(3) . . . . ?
N1 C1 C2 N2 -5.6(4) . . . . ?
N1 C1 C2 C9 177.4(2) . . . . ?
C2 N2 C3 C4 3.1(5) . . . . ?
Mn1 N2 C3 C4 -148.1(3) . . . . ?
N2 C3 C4 C10 0.6(5) . . . . ?
C10 C5 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C7 C8 C9 C2 173.9(3) . . . . ?
N2 C2 C9 C10 1.6(4) . . . . ?
C1 C2 C9 C10 178.5(3) . . . . ?
N2 C2 C9 C8 -173.7(3) . . . . ?
C1 C2 C9 C8 3.1(4) . . . . ?
C3 C4 C10 C9 -3.0(5) . . . . ?
C3 C4 C10 C5 173.4(3) . . . . ?
C8 C9 C10 C4 177.5(3) . . . . ?
C2 C9 C10 C4 2.0(4) . . . . ?
C8 C9 C10 C5 0.8(4) . . . . ?
C2 C9 C10 C5 -174.7(3) . . . . ?
C6 C5 C10 C4 -176.1(3) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
C1 N1 C11 C12 -82.1(3) . . . . ?
C21 N1 C11 C12 154.7(2) . . . . ?
Mn1 N1 C11 C12 36.9(3) . . . . ?
C13 N3 C12 C19 -2.6(4) . . . . ?
Mn1 N3 C12 C19 149.1(2) . . . . ?
C13 N3 C12 C11 -179.6(3) . . . . ?
Mn1 N3 C12 C11 -27.8(3) . . . . ?
N1 C11 C12 N3 -6.7(4) . . . . ?
N1 C11 C12 C19 176.2(2) . . . . ?
C12 N3 C13 C14 0.4(5) . . . . ?
Mn1 N3 C13 C14 -148.3(3) . . . . ?
N3 C13 C14 C20 1.8(5) . . . . ?
C20 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C16 C17 C18 C19 1.8(5) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C19 C12 175.6(3) . . . . ?
N3 C12 C19 C20 2.6(4) . . . . ?
C11 C12 C19 C20 179.5(3) . . . . ?
N3 C12 C19 C18 -172.9(3) . . . . ?
C11 C12 C19 C18 4.0(4) . . . . ?
C18 C19 C20 C15 -2.2(4) . . . . ?
C12 C19 C20 C15 -177.8(3) . . . . ?
C18 C19 C20 C14 175.2(3) . . . . ?
C12 C19 C20 C14 -0.4(4) . . . . ?
C16 C15 C20 C19 2.2(5) . . . . ?
C16 C15 C20 C14 -175.0(3) . . . . ?
C13 C14 C20 C19 -1.7(5) . . . . ?
C13 C14 C20 C15 175.6(3) . . . . ?
C11 N1 C21 C22 -78.7(3) . . . . ?
C1 N1 C21 C22 158.1(2) . . . . ?
Mn1 N1 C21 C22 39.4(3) . . . . ?
C23 N4 C22 C29 -5.3(5) . . . . ?
Mn1 N4 C22 C29 151.8(2) . . . . ?
C23 N4 C22 C21 176.4(3) . . . . ?
Mn1 N4 C22 C21 -26.5(3) . . . . ?
N1 C21 C22 N4 -9.6(4) . . . . ?
N1 C21 C22 C29 172.1(3) . . . . ?
C22 N4 C23 C24 3.4(5) . . . . ?
Mn1 N4 C23 C24 -151.4(3) . . . . ?
N4 C23 C24 C30 0.9(6) . . . . ?
C30 C25 C26 C27 -1.8(7) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C27 C28 C29 C30 -2.6(5) . . . . ?
C27 C28 C29 C22 175.1(3) . . . . ?
N4 C22 C29 C28 -174.8(3) . . . . ?
C21 C22 C29 C28 3.4(5) . . . . ?
N4 C22 C29 C30 3.0(5) . . . . ?
C21 C22 C29 C30 -178.8(3) . . . . ?
C23 C24 C30 C25 174.4(4) . . . . ?
C23 C24 C30 C29 -3.0(5) . . . . ?
C26 C25 C30 C24 -176.8(4) . . . . ?
C26 C25 C30 C29 0.6(6) . . . . ?
C28 C29 C30 C24 179.1(3) . . . . ?
C22 C29 C30 C24 1.2(4) . . . . ?
C28 C29 C30 C25 1.6(5) . . . . ?
C22 C29 C30 C25 -176.3(3) . . . . ?
