#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:56:17 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706736.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_7706736
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         'C30 H39 Cl Mn N7 O6'
_chemical_formula_sum            'C30 H39 Cl Mn N7 O6'
_chemical_formula_weight         684.07
_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_update_record
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.789(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.601(4)
_cell_length_b                   35.692(18)
_cell_length_c                   10.382(5)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.02
_cell_volume                     3165(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30798
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0558P)²+3.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6263
_reflns_number_total             7244
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt00184a2.cif
_cod_data_source_block           BQxDMDACH-Mn(ClO4)2
_cod_depositor_comments
'Adding full bibliography for 7706733--7706742.cif.'
_cod_database_code               7706736
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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 0.52924(4) 0.15874(2) 0.10595(3) 0.02233(10) Uani 1 1 d . . . . .
Cl1 Cl 0.19788(8) 0.07876(2) 0.49459(6) 0.03893(16) Uani 1 1 d . . . . .
O1 O 0.38048(18) 0.18338(4) -0.00439(14) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.66661(19) 0.19817(4) 0.14272(16) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.1486(5) 0.11482(8) 0.4539(3) 0.0977(11) Uani 1 1 d . . . . .
O4 O 0.2065(3) 0.07350(8) 0.6308(2) 0.0661(7) Uani 1 1 d . . . . .
O5 O 0.3526(6) 0.0770(3) 0.4704(5) 0.180(4) Uani 0.8 1 d . . P . .
O6 O 0.0649(10) 0.0577(2) 0.4512(6) 0.180(4) Uani 0.8 1 d . . P . .
O7 O 0.206(2) 0.0520(2) 0.4051(11) 0.158(7) Uani 0.4 1 d . . P . .
N1 N 0.6658(2) 0.12568(5) 0.24715(18) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.4099(2) 0.10689(5) 0.06314(18) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.4211(2) 0.17140(5) 0.30024(17) 0.0258(4) Uani 1 1 d . . . . .
N4 N 0.3738(3) 0.18879(6) 0.5578(2) 0.0383(5) Uani 1 1 d . . . . .
N5 N 0.6366(2) 0.13437(5) -0.07652(18) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.6965(3) 0.09887(6) -0.30816(19) 0.0322(4) Uani 1 1 d . . . . .
N7 N 0.8595(4) 0.04537(9) -0.0292(3) 0.0718(9) Uani 1 1 d . . . . .
C1 C 0.5840(3) 0.08857(6) 0.2610(2) 0.0312(5) Uani 1 1 d . . . . .
H1 H 0.497188 0.092993 0.315341 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5102(3) 0.07582(6) 0.1274(2) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.597135 0.071127 0.073474 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4231(4) 0.03876(7) 0.1382(3) 0.0424(7) Uani 1 1 d . . . . .
H3A H 0.335593 0.042462 0.190854 0.051 Uiso 1 1 calc R U . . .
H3B H 0.378565 0.030327 0.050657 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5341(5) 0.00894(8) 0.2010(3) 0.0559(9) Uani 1 1 d . . . . .
H4A H 0.619087 0.004488 0.146297 0.067 Uiso 1 1 calc R U . . .
H4B H 0.476444 -0.014862 0.207398 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6045(5) 0.02129(8) 0.3360(3) 0.0557(9) Uani 1 1 d . . . . .
H5A H 0.520191 0.024213 0.392417 0.067 Uiso 1 1 calc R U . . .
H5B H 0.677994 0.001891 0.374645 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6909(4) 0.05830(8) 0.3284(3) 0.0442(7) Uani 1 1 d . . . . .
H6A H 0.782171 0.054587 0.279921 0.053 Uiso 1 1 calc R U . . .
H6B H 0.730368 0.066738 0.417111 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6785(3) 0.14610(7) 0.3733(2) 0.0335(5) Uani 1 1 d . . . . .
H7A H 0.758581 0.166018 0.373075 0.040 Uiso 1 1 calc R U . . .
H7B H 0.713928 0.128441 0.444329 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5262(3) 0.16339(6) 0.3991(2) 0.0292(5) Uani 1 1 d . . . . .
C9 C 0.5007(3) 0.17250(7) 0.5280(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.580204 0.166418 0.596265 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1232(3) 0.21491(7) 0.4820(3) 0.0383(6) Uani 1 1 d . . . . .
H10 H 0.105958 0.220239 0.568805 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0128(3) 0.22436(7) 0.3822(3) 0.0373(6) Uani 1 1 d . . . . .
H11 H -0.082103 0.235785 0.400028 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0381(3) 0.21734(7) 0.2527(3) 0.0344(5) Uani 1 1 d . . . . .
H12 H -0.038880 0.224603 0.184013 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1730(3) 0.20009(7) 0.2250(2) 0.0298(5) Uani 1 1 d . . . . .
H13 H 0.189465 0.195530 0.137493 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2866(3) 0.18922(6) 0.3266(2) 0.0258(5) Uani 1 1 d . . . . .
C15 C 0.2632(3) 0.19720(6) 0.4566(2) 0.0299(5) Uani 1 1 d . . . . .
C16 C 0.8271(3) 0.12118(8) 0.2102(3) 0.0351(5) Uani 1 1 d . . . . .
H16A H 0.824447 0.104153 0.135870 0.042 Uiso 1 1 calc R U . . .
H16B H 0.895745 0.110783 0.283564 0.042 Uiso 1 1 calc R U . . .
H16C H 0.867246 0.145642 0.186707 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3904(3) 0.10178(7) -0.0796(2) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.306908 0.118715 -0.119097 0.037 Uiso 1 1 calc R U . . .
H17B H 0.357309 0.075694 -0.100406 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5389(3) 0.10980(6) -0.1368(2) 0.0257(5) Uani 1 1 d . . . . .
C19 C 0.5693(3) 0.09243(7) -0.2542(2) 0.0304(5) Uani 1 1 d . . . . .
H19 H 0.494108 0.075439 -0.295296 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9392(3) 0.13218(8) -0.3018(2) 0.0368(6) Uani 1 1 d . . . . .
H20 H 0.961380 0.119564 -0.378105 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0416(3) 0.15800(8) -0.2449(3) 0.0381(6) Uani 1 1 d . . . . .
H21 H 1.135937 0.163003 -0.280997 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0092(3) 0.17732(8) -0.1333(3) 0.0362(6) Uani 1 1 d . . . . .
H22 H 1.080924 0.195617 -0.095734 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8748(3) 0.17009(7) -0.0775(2) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.853345 0.183443 -0.002480 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7696(3) 0.14273(6) -0.1328(2) 0.0256(5) Uani 1 1 d . . . . .
C25 C 0.8000(3) 0.12412(7) -0.2476(2) 0.0292(5) Uani 1 1 d . . . . .
C26 C 0.2507(3) 0.10834(7) 0.1064(3) 0.0338(5) Uani 1 1 d . . . . .
H26A H 0.197289 0.131271 0.073595 0.041 Uiso 1 1 calc R U . . .
H26B H 0.260173 0.108227 0.201439 0.041 Uiso 1 1 calc R U . . .
H26C H 0.190104 0.086467 0.072755 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4177(3) 0.20691(8) -0.1052(2) 0.0354(6) Uani 1 1 d . . . . .
H27A H 0.428379 0.191835 -0.182585 0.043 Uiso 1 1 calc R U . . .
H27B H 0.516628 0.219871 -0.078025 0.043 Uiso 1 1 calc R U . . .
H27C H 0.334129 0.225399 -0.125222 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6201(3) 0.23434(7) 0.1749(3) 0.0439(7) Uani 1 1 d . . . . .
H28A H 0.636109 0.237491 0.269291 0.053 Uiso 1 1 calc R U . . .
H28B H 0.509049 0.237868 0.143567 0.053 Uiso 1 1 calc R U . . .
H28C H 0.682647 0.252910 0.134263 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8991(4) 0.03325(9) -0.1198(3) 0.0500(7) Uani 1 1 d . . . . .
C30 C 0.9480(5) 0.01790(11) -0.2377(4) 0.0692(11) Uani 1 1 d . . . . .
H30A H 1.023937 0.034823 -0.270618 0.083 Uiso 1 1 calc R U . . .
H30B H 0.856710 0.015142 -0.303033 0.083 Uiso 1 1 calc R U . . .
H30C H 0.996590 -0.006664 -0.219343 0.083 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)
;
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
O1 Mn1 O2 98.36(8) . . ?
O1 Mn1 N1 169.56(7) . . ?
O2 Mn1 N1 89.56(8) . . ?
O1 Mn1 N2 90.16(8) . . ?
O2 Mn1 N2 169.08(7) . . ?
N1 Mn1 N2 82.85(8) . . ?
O1 Mn1 N3 97.20(8) . . ?
O2 Mn1 N3 89.12(7) . . ?
N1 Mn1 N3 76.03(8) . . ?
N2 Mn1 N3 96.62(7) . . ?
O1 Mn1 N5 89.18(8) . . ?
O2 Mn1 N5 98.31(7) . . ?
N1 Mn1 N5 96.42(8) . . ?
N2 Mn1 N5 74.86(7) . . ?
N3 Mn1 N5 169.43(7) . . ?
O7 Cl1 O5 73.2(7) . . ?
O7 Cl1 O6 60.1(7) . . ?
O5 Cl1 O6 133.2(5) . . ?
O7 Cl1 O3 118.9(6) . . ?
O5 Cl1 O3 104.4(4) . . ?
O6 Cl1 O3 100.9(4) . . ?
O7 Cl1 O4 126.5(5) . . ?
O5 Cl1 O4 103.7(2) . . ?
O6 Cl1 O4 101.2(3) . . ?
O3 Cl1 O4 113.53(17) . . ?
C27 O1 Mn1 123.09(15) . . ?
C28 O2 Mn1 123.80(16) . . ?
Cl1 O5 O7 52.2(4) . . ?
O7 O6 Cl1 57.9(5) . . ?
Cl1 O7 O6 62.0(4) . . ?
Cl1 O7 O5 54.6(5) . . ?
O6 O7 O5 116.5(5) . . ?
C16 N1 C7 107.8(2) . . ?
C16 N1 C1 112.77(19) . . ?
C7 N1 C1 109.28(18) . . ?
C16 N1 Mn1 109.73(14) . . ?
C7 N1 Mn1 108.17(14) . . ?
C1 N1 Mn1 109.02(15) . . ?
C17 N2 C26 107.84(19) . . ?
C17 N2 C2 110.01(18) . . ?
C26 N2 C2 112.87(18) . . ?
C17 N2 Mn1 108.00(13) . . ?
C26 N2 Mn1 110.05(14) . . ?
C2 N2 Mn1 107.96(15) . . ?
C8 N3 C14 117.49(19) . . ?
C8 N3 Mn1 108.69(16) . . ?
C14 N3 Mn1 133.12(15) . . ?
C9 N4 C15 116.2(2) . . ?
C18 N5 C24 117.17(19) . . ?
C18 N5 Mn1 109.67(15) . . ?
C24 N5 Mn1 132.98(15) . . ?
C19 N6 C25 116.8(2) . . ?
N1 C1 C2 108.82(18) . . ?
N1 C1 C6 113.5(2) . . ?
C2 C1 C6 111.6(2) . . ?
N1 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C6 C1 H1 107.6 . . ?
N2 C2 C1 109.71(18) . . ?
N2 C2 C3 114.0(2) . . ?
C1 C2 C3 110.3(2) . . ?
N2 C2 H2 107.5 . . ?
C1 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
C4 C3 C2 110.3(3) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.6(2) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 110.3(2) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 111.4(3) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 112.5(2) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 121.1(2) . . ?
N3 C8 C7 118.9(2) . . ?
C9 C8 C7 119.9(2) . . ?
N4 C9 C8 123.5(2) . . ?
N4 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C15 C10 H10 119.9 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N3 C14 C13 120.3(2) . . ?
N3 C14 C15 120.0(2) . . ?
C13 C14 C15 119.7(2) . . ?
N4 C15 C10 119.1(2) . . ?
N4 C15 C14 121.7(2) . . ?
C10 C15 C14 119.2(2) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 111.84(19) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N5 C18 C19 121.7(2) . . ?
N5 C18 C17 117.6(2) . . ?
C19 C18 C17 120.6(2) . . ?
N6 C19 C18 122.7(2) . . ?
N6 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C25 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C25 C20 H20 120.0 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.3(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N5 C24 C23 120.2(2) . . ?
N5 C24 C25 120.1(2) . . ?
C23 C24 C25 119.7(2) . . ?
N6 C25 C20 119.2(2) . . ?
N6 C25 C24 121.5(2) . . ?
C20 C25 C24 119.3(2) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 C30 179.1(4) . . ?
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 . . ?
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 1.8374(17) . ?
Mn1 O2 1.8481(18) . ?
Mn1 N1 2.125(2) . ?
Mn1 N2 2.137(2) . ?
Mn1 N3 2.363(2) . ?
Mn1 N5 2.369(2) . ?
Cl1 O7 1.341(7) . ?
Cl1 O5 1.385(4) . ?
Cl1 O6 1.398(5) . ?
Cl1 O3 1.405(3) . ?
Cl1 O4 1.420(2) . ?
O1 C27 1.408(3) . ?
O2 C28 1.404(3) . ?
O5 O7 1.626(15) . ?
O6 O7 1.373(14) . ?
N1 C16 1.491(3) . ?
N1 C7 1.492(3) . ?
N1 C1 1.515(3) . ?
N2 C17 1.483(3) . ?
N2 C26 1.491(3) . ?
N2 C2 1.511(3) . ?
N3 C8 1.317(3) . ?
N3 C14 1.376(3) . ?
N4 C9 1.306(4) . ?
N4 C15 1.365(3) . ?
N5 C18 1.320(3) . ?
N5 C24 1.378(3) . ?
N6 C19 1.307(3) . ?
N6 C25 1.367(3) . ?
N7 C29 1.124(4) . ?
C1 C2 1.525(4) . ?
C1 C6 1.533(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.524(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.500(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.419(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(4) . ?
C10 C15 1.412(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.498(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.419(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(4) . ?
C20 C25 1.411(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.449(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 C27 45.97(19) . . . . ?
N1 Mn1 O1 C27 -175.0(4) . . . . ?
N2 Mn1 O1 C27 -127.17(18) . . . . ?
N3 Mn1 O1 C27 136.14(18) . . . . ?
N5 Mn1 O1 C27 -52.31(18) . . . . ?
O1 Mn1 O2 C28 46.1(2) . . . . ?
N1 Mn1 O2 C28 -127.1(2) . . . . ?
N2 Mn1 O2 C28 -172.9(4) . . . . ?
N3 Mn1 O2 C28 -51.0(2) . . . . ?
N5 Mn1 O2 C28 136.5(2) . . . . ?
O6 Cl1 O5 O7 4.3(8) . . . . ?
O3 Cl1 O5 O7 -116.4(6) . . . . ?
O4 Cl1 O5 O7 124.5(6) . . . . ?
O5 Cl1 O6 O7 -4.7(9) . . . . ?
O3 Cl1 O6 O7 117.2(7) . . . . ?
O4 Cl1 O6 O7 -125.8(7) . . . . ?
O5 Cl1 O7 O6 176.4(7) . . . . ?
O3 Cl1 O7 O6 -86.1(5) . . . . ?
O4 Cl1 O7 O6 81.6(9) . . . . ?
O6 Cl1 O7 O5 -176.4(7) . . . . ?
O3 Cl1 O7 O5 97.5(7) . . . . ?
O4 Cl1 O7 O5 -94.8(5) . . . . ?
Cl1 O6 O7 O5 3.3(6) . . . . ?
Cl1 O5 O7 O6 -3.6(7) . . . . ?
C16 N1 C1 C2 -84.0(2) . . . . ?
C7 N1 C1 C2 156.18(19) . . . . ?
Mn1 N1 C1 C2 38.1(2) . . . . ?
C16 N1 C1 C6 40.9(3) . . . . ?
C7 N1 C1 C6 -78.9(2) . . . . ?
Mn1 N1 C1 C6 163.02(16) . . . . ?
C17 N2 C2 C1 157.28(19) . . . . ?
C26 N2 C2 C1 -82.2(2) . . . . ?
Mn1 N2 C2 C1 39.6(2) . . . . ?
C17 N2 C2 C3 -78.5(2) . . . . ?
C26 N2 C2 C3 42.0(3) . . . . ?
Mn1 N2 C2 C3 163.89(16) . . . . ?
N1 C1 C2 N2 -52.3(2) . . . . ?
C6 C1 C2 N2 -178.3(2) . . . . ?
N1 C1 C2 C3 -178.7(2) . . . . ?
C6 C1 C2 C3 55.3(3) . . . . ?
N2 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C3 C4 -57.4(3) . . . . ?
C2 C3 C4 C5 59.2(3) . . . . ?
C3 C4 C5 C6 -58.0(4) . . . . ?
C4 C5 C6 C1 55.6(3) . . . . ?
N1 C1 C6 C5 -178.2(2) . . . . ?
C2 C1 C6 C5 -54.8(3) . . . . ?
C16 N1 C7 C8 161.0(2) . . . . ?
C1 N1 C7 C8 -76.1(2) . . . . ?
Mn1 N1 C7 C8 42.4(2) . . . . ?
C14 N3 C8 C9 0.6(3) . . . . ?
Mn1 N3 C8 C9 172.28(19) . . . . ?
C14 N3 C8 C7 -176.3(2) . . . . ?
Mn1 N3 C8 C7 -4.6(3) . . . . ?
N1 C7 C8 N3 -24.4(3) . . . . ?
N1 C7 C8 C9 158.6(2) . . . . ?
C15 N4 C9 C8 -0.4(4) . . . . ?
N3 C8 C9 N4 0.6(4) . . . . ?
C7 C8 C9 N4 177.5(2) . . . . ?
C15 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C8 N3 C14 C13 177.1(2) . . . . ?
Mn1 N3 C14 C13 7.9(3) . . . . ?
C8 N3 C14 C15 -2.0(3) . . . . ?
Mn1 N3 C14 C15 -171.13(16) . . . . ?
C12 C13 C14 N3 179.0(2) . . . . ?
C12 C13 C14 C15 -2.0(3) . . . . ?
C9 N4 C15 C10 -179.9(2) . . . . ?
C9 N4 C15 C14 -1.1(4) . . . . ?
C11 C10 C15 N4 178.4(2) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
N3 C14 C15 N4 2.3(3) . . . . ?
C13 C14 C15 N4 -176.8(2) . . . . ?
N3 C14 C15 C10 -178.9(2) . . . . ?
C13 C14 C15 C10 2.1(3) . . . . ?
C26 N2 C17 C18 165.29(19) . . . . ?
C2 N2 C17 C18 -71.2(2) . . . . ?
Mn1 N2 C17 C18 46.4(2) . . . . ?
C24 N5 C18 C19 0.4(3) . . . . ?
Mn1 N5 C18 C19 176.13(18) . . . . ?
C24 N5 C18 C17 -177.3(2) . . . . ?
Mn1 N5 C18 C17 -1.6(2) . . . . ?
N2 C17 C18 N5 -29.1(3) . . . . ?
N2 C17 C18 C19 153.1(2) . . . . ?
C25 N6 C19 C18 -1.4(3) . . . . ?
N5 C18 C19 N6 1.7(4) . . . . ?
C17 C18 C19 N6 179.4(2) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C18 N5 C24 C23 176.7(2) . . . . ?
Mn1 N5 C24 C23 2.2(3) . . . . ?
C18 N5 C24 C25 -2.5(3) . . . . ?
Mn1 N5 C24 C25 -177.04(16) . . . . ?
C22 C23 C24 N5 178.3(2) . . . . ?
C22 C23 C24 C25 -2.5(3) . . . . ?
C19 N6 C25 C20 -179.9(2) . . . . ?
C19 N6 C25 C24 -0.8(3) . . . . ?
C21 C20 C25 N6 178.2(2) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
N5 C24 C25 N6 2.9(3) . . . . ?
C23 C24 C25 N6 -176.4(2) . . . . ?
N5 C24 C25 C20 -178.1(2) . . . . ?
C23 C24 C25 C20 2.7(3) . . . . ?
