#------------------------------------------------------------------------------
#$Date: 2019-11-05 19:54:16 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701773.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_7701773
loop_
_publ_author_name
'Ogawa, Rina'
'Suzuki, Takayoshi'
'Hirotsu, Masakazu'
'Nishi, Noriyuki'
'Shimizu, Yuu'
'Sunatsuki, Yukinari'
'Teki, Yoshio'
'Kinoshita, Isamu'
_publ_section_title
;
 Tetra- and dinuclear manganese complexes of xanthene-bridged O,N,O-Schiff
 bases with 3-hydroxypropyl or 2-hydroxybenzyl groups: ligand substitution
 at a triply bridging site.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13622
_journal_page_last               13629
_journal_paper_doi               10.1039/c9dt03007g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C70 H68 Mn2 N4 O10 2+, 2(Cl O4 1-), 2(C6 H14 O) 5(H2 O)'
_chemical_formula_sum            'C82 H106 Cl2 Mn2 N4 O25'
_chemical_formula_weight         1728.53
_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_creation_date             2019-08-15
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.322(6)
_cell_angle_beta                 92.830(5)
_cell_angle_gamma                105.832(4)
_cell_formula_units_Z            1
_cell_length_a                   11.0476(15)
_cell_length_b                   13.524(2)
_cell_length_c                   15.220(3)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    188
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.18
_cell_volume                     2113.5(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3'
_computing_structure_refinement  'SHELXL Version 2014/7'
_computing_structure_solution    SIR2008
_diffrn_ambient_temperature      188
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.182
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1285P)²+0.8792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4693
_reflns_number_total             9616
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9dt03007g2.cif
_cod_data_source_block           ogawa160926
_cod_database_code               7701773
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 0.48818(7) 0.44365(6) 0.58674(5) 0.0448(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0864(8) 0.7293(7) 0.6411(7) 0.076(4) Uani 0.6 1 d . . P A 1
Cl2 Cl 1.0901(11) 0.7379(9) 0.6374(10) 0.078(5) Uani 0.4 1 d . . P A 2
O1 O 0.5082(3) 0.2880(3) 0.6016(2) 0.0503(9) Uani 1 1 d . . . . .
O2 O 0.4625(3) 0.4963(3) 0.7060(2) 0.0473(8) Uani 1 1 d . . . . .
O3 O 0.6916(3) 0.9454(2) 0.8933(2) 0.0454(8) Uani 1 1 d . . . . .
O4 O 0.4945(3) 0.5959(2) 0.5410(2) 0.0442(8) Uani 1 1 d . . . . .
O51 O 0.8482(9) 0.4649(7) 0.2155(7) 0.141(4) Uani 0.7 1 d D . P B 1
O52 O 1.0001(16) 0.5272(16) 0.2852(15) 0.164(12) Uani 0.3 1 d D . P B 2
O6 O 0.3699(4) 1.1484(3) 0.6821(3) 0.0703(12) Uani 1 1 d . . . . .
O7 O 0.9954(4) 0.7599(5) 0.6883(3) 0.1047(19) Uani 1 1 d . . . . .
O8 O 1.2077(5) 0.7860(6) 0.6816(7) 0.169(3) Uani 1 1 d . . . . .
O91 O 1.092(2) 0.739(3) 0.5618(14) 0.213(13) Uani 0.6 1 d . . P A 1
O101 O 1.085(2) 0.6307(12) 0.6456(18) 0.221(10) Uani 0.6 1 d . . P A 1
O92 O 1.0703(14) 0.7898(17) 0.5615(16) 0.115(8) Uani 0.4 1 d . . P A 2
O102 O 1.0415(16) 0.6310(13) 0.5777(16) 0.109(7) Uani 0.4 1 d . . P A 2
O11 O 1.1077(16) 0.5068(13) -0.0296(12) 0.160(6) Uiso 0.5 1 d . . P C 2
O121 O 1.074(2) 0.5078(16) 0.0790(16) 0.126(7) Uiso 0.33 1 d . . P D 1
O131 O 1.222(5) 0.482(4) -0.004(3) 0.25(2) Uiso 0.33 1 d . . P E 1
O122 O 1.1422(19) 0.5105(12) 0.1132(12) 0.083(4) Uiso 0.33 1 d . . P F 2
O132 O 1.265(3) 0.534(2) 0.025(2) 0.149(10) Uiso 0.33 1 d . . P C 2
O123 O 1.208(2) 0.5172(15) 0.0871(16) 0.109(6) Uiso 0.33 1 d . . P G 3
O133 O 1.316(2) 0.4809(16) 0.0010(13) 0.110(6) Uiso 0.33 1 d . . P H 3
N1 N 0.6775(4) 0.4921(3) 0.6246(3) 0.0450(10) Uani 1 1 d . . . . .
N2 N 0.7031(4) 0.6177(3) 0.4492(3) 0.0510(11) Uani 1 1 d . . . . .
C1 C 0.6109(5) 0.2450(4) 0.5713(4) 0.0530(13) Uani 1 1 d . . . . .
H1A H 0.5994 0.2213 0.5040 0.064 Uiso 1 1 calc R U . . .
H1B H 0.6078 0.1824 0.5953 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7402(5) 0.3277(4) 0.6033(4) 0.0501(13) Uani 1 1 d . . . . .
H2A H 0.7547 0.3446 0.6705 0.060 Uiso 1 1 calc R U . . .
H2B H 0.8064 0.2959 0.5793 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7561(5) 0.4311(4) 0.5748(3) 0.0489(13) Uani 1 1 d . . . . .
H3A H 0.8462 0.4740 0.5877 0.059 Uiso 1 1 calc R U . . .
H3B H 0.7306 0.4150 0.5085 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7326(5) 0.5658(4) 0.6961(3) 0.0463(12) Uani 1 1 d . . . . .
H4 H 0.8226 0.5882 0.7040 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6697(5) 0.6179(4) 0.7658(3) 0.0417(11) Uani 1 1 d . . . . .
C6 C 0.5389(4) 0.5768(4) 0.7700(3) 0.0415(11) Uani 1 1 d . . . . .
C7 C 0.4888(5) 0.6225(4) 0.8468(4) 0.0531(14) Uani 1 1 d . . . . .
H7 H 0.4018 0.5947 0.8530 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5637(5) 0.7064(4) 0.9124(3) 0.0505(13) Uani 1 1 d . . . . .
H8 H 0.5268 0.7369 0.9628 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6920(4) 0.7490(4) 0.9084(3) 0.0422(11) Uani 1 1 d . . . . .
C10 C 0.7433(5) 0.7036(4) 0.8345(3) 0.0441(12) Uani 1 1 d . . . . .
H10 H 0.8310 0.7315 0.8303 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7679(4) 0.8462(4) 0.9798(3) 0.0432(12) Uani 1 1 d . . . . .
C12 C 0.8417(5) 0.8428(4) 1.0546(3) 0.0467(12) Uani 1 1 d . . . . .
H12 H 0.8458 0.7765 1.0636 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9100(5) 0.9375(4) 1.1169(3) 0.0538(14) Uani 1 1 d . . . . .
H13 H 0.9627 0.9352 1.1671 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9022(5) 1.0337(4) 1.1066(3) 0.0476(12) Uani 1 1 d . . . . .
H14 H 0.9482 1.0969 1.1506 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8286(4) 1.0402(4) 1.0336(3) 0.0458(12) Uani 1 1 d . . . . .
C16 C 0.7637(4) 0.9445(4) 0.9704(3) 0.0425(11) Uani 1 1 d . . . . .
C17 C 0.8065(5) 1.1402(4) 1.0156(3) 0.0483(13) Uani 1 1 d . . . . .
C18 C 0.9057(5) 1.2399(4) 1.0707(4) 0.0597(15) Uani 1 1 d . . . . .
H18A H 0.9897 1.2382 1.0540 0.072 Uiso 1 1 calc R U . . .
H18B H 0.9039 1.2434 1.1357 0.072 Uiso 1 1 calc R U . . .
H18C H 0.8874 1.3026 1.0581 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6750(5) 1.1471(5) 1.0435(4) 0.0671(17) Uani 1 1 d . . . . .
H19A H 0.6720 1.1461 1.1075 0.080 Uiso 1 1 calc R U . . .
H19B H 0.6084 1.0862 1.0055 0.080 Uiso 1 1 calc R U . . .
H19C H 0.6617 1.2131 1.0349 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7450(5) 1.0293(4) 0.8557(3) 0.0442(12) Uani 1 1 d . . . . .
C21 C 0.8047(5) 1.1291(4) 0.9136(3) 0.0479(12) Uani 1 1 d . . . . .
C22 C 0.8581(6) 1.2086(4) 0.8724(4) 0.0608(15) Uani 1 1 d . . . . .
H22 H 0.8993 1.2781 0.9091 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8534(6) 1.1899(4) 0.7789(4) 0.0686(17) Uani 1 1 d . . . . .
H23 H 0.8904 1.2466 0.7525 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7952(5) 1.0890(4) 0.7232(4) 0.0571(14) Uani 1 1 d . . . . .
H24 H 0.7950 1.0760 0.6591 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7378(5) 1.0080(4) 0.7615(3) 0.0451(12) Uani 1 1 d . . . . .
C26 C 0.7396(5) 0.8491(4) 0.6394(3) 0.0452(12) Uani 1 1 d . . . . .
H26 H 0.8247 0.8846 0.6337 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6747(5) 0.8975(4) 0.7037(3) 0.0452(12) Uani 1 1 d . . . . .
C28 C 0.5507(5) 0.8432(4) 0.7123(3) 0.0443(12) Uani 1 1 d . . . . .
H28 H 0.5065 0.8757 0.7568 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4917(5) 0.7443(4) 0.6581(3) 0.0427(11) Uani 1 1 d . . . . .
H29 H 0.4073 0.7088 0.6653 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5537(5) 0.6951(3) 0.5925(3) 0.0402(11) Uani 1 1 d . . . . .
C31 C 0.6787(4) 0.7470(4) 0.5824(3) 0.0426(11) Uani 1 1 d . . . . .
C32 C 0.7497(5) 0.6966(4) 0.5178(4) 0.0509(13) Uani 1 1 d . . . . .
H32 H 0.8394 0.7249 0.5276 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7910(6) 0.5677(5) 0.3960(4) 0.0707(18) Uani 1 1 d D . . . .
H33A H 0.8657 0.5727 0.4374 0.085 Uiso 1 1 calc R U . . .
H33B H 0.7472 0.4915 0.3686 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8336(6) 0.6206(5) 0.3233(5) 0.084(2) Uani 1 1 d D . . . .
H34A H 0.8863 0.6942 0.3522 0.101 Uiso 1 1 calc R U . . .
H34B H 0.7579 0.6252 0.2886 0.101 Uiso 1 1 calc R U . . .
C35 C 0.9089(10) 0.5676(7) 0.2563(7) 0.141(4) Uani 1 1 d D . . . .
C36 C 0.2771(6) 1.0507(5) 0.6343(4) 0.0660(16) Uani 1 1 d . . . . .
H36 H 0.2620 1.0007 0.6745 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3314(7) 1.0041(5) 0.5526(5) 0.089(2) Uani 1 1 d . . . . .
H37A H 0.4068 0.9861 0.5720 0.107 Uiso 1 1 calc R U . . .
H37B H 0.3548 1.0558 0.5161 0.107 Uiso 1 1 calc R U . . .
H37C H 0.2683 0.9397 0.5162 0.107 Uiso 1 1 calc R U . . .
C38 C 0.1540(8) 1.0726(7) 0.6106(6) 0.103(3) Uani 1 1 d . . . . .
H38A H 0.1680 1.1215 0.5711 0.124 Uiso 1 1 calc R U . . .
H38B H 0.1237 1.1046 0.6665 0.124 Uiso 1 1 calc R U . . .
H38C H 0.0906 1.0058 0.5789 0.124 Uiso 1 1 calc R U . . .
C39 C 0.3793(6) 1.1714(5) 0.7795(4) 0.0641(16) Uani 1 1 d . . . . .
H39 H 0.2917 1.1587 0.7976 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4415(9) 1.1001(8) 0.8151(6) 0.122(3) Uani 1 1 d . . . . .
H40A H 0.5330 1.1240 0.8124 0.146 Uiso 1 1 calc R U . . .
H40B H 0.4064 1.0270 0.7779 0.146 Uiso 1 1 calc R U . . .
H40C H 0.4256 1.1030 0.8783 0.146 Uiso 1 1 calc R U . . .
C41 C 0.4486(10) 1.2868(6) 0.8158(5) 0.119(3) Uani 1 1 d . . . . .
H41A H 0.4210 1.3275 0.7775 0.143 Uiso 1 1 calc R U . . .
H41B H 0.5399 1.2973 0.8157 0.143 Uiso 1 1 calc R U . . .
H41C H 0.4303 1.3111 0.8782 0.143 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
O2 Mn1 O4 171.98(15) . 2_666
O2 Mn1 N1 89.78(15) . .
O4 Mn1 N1 93.50(15) 2_666 .
O2 Mn1 N2 90.28(15) . 2_666
O4 Mn1 N2 87.09(15) 2_666 2_666
N1 Mn1 N2 174.94(17) . 2_666
O2 Mn1 O1 97.34(14) . .
O4 Mn1 O1 90.35(13) 2_666 .
N1 Mn1 O1 82.48(15) . .
N2 Mn1 O1 92.50(15) 2_666 .
O2 Mn1 O4 95.83(14) . .
O4 Mn1 O4 76.74(13) 2_666 .
N1 Mn1 O4 92.36(15) . .
N2 Mn1 O4 92.66(15) 2_666 .
O1 Mn1 O4 165.82(12) . .
O91 Cl1 O101 111.5(17) . .
O91 Cl1 O7 118.6(12) . .
O101 Cl1 O7 110.2(13) . .
O91 Cl1 O8 101.6(15) . .
O101 Cl1 O8 100.4(11) . .
O7 Cl1 O8 112.8(8) . .
O8 Cl2 O7 113.3(9) . .
O8 Cl2 O102 127.9(13) . .
O7 Cl2 O102 108.7(10) . .
O8 Cl2 O92 109.1(11) . .
O7 Cl2 O92 99.2(13) . .
O102 Cl2 O92 92.8(15) . .
C1 O1 Mn1 124.7(3) . .
C6 O2 Mn1 128.7(3) . .
C16 O3 C20 113.9(4) . .
C30 O4 Mn1 120.9(3) . 2_666
C30 O4 Mn1 123.8(3) . .
Mn1 O4 Mn1 103.26(13) 2_666 .
C39 O6 C36 115.5(4) . .
C4 N1 C3 117.1(4) . .
C4 N1 Mn1 123.8(3) . .
C3 N1 Mn1 118.7(3) . .
C32 N2 C33 118.9(5) . .
C32 N2 Mn1 121.4(4) . 2_666
C33 N2 Mn1 119.7(3) . 2_666
O1 C1 C2 111.5(4) . .
O1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
O1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
C3 C2 C1 115.0(4) . .
C3 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
C3 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
N1 C3 C2 110.2(4) . .
N1 C3 H3A 109.6 . .
C2 C3 H3A 109.6 . .
N1 C3 H3B 109.6 . .
C2 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
N1 C4 C5 125.9(5) . .
N1 C4 H4 117.1 . .
C5 C4 H4 117.1 . .
C10 C5 C6 120.0(4) . .
C10 C5 C4 118.5(4) . .
C6 C5 C4 121.2(4) . .
O2 C6 C7 119.2(4) . .
O2 C6 C5 123.2(4) . .
C7 C6 C5 117.6(4) . .
C8 C7 C6 120.6(5) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 122.5(5) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C10 C9 C8 117.7(4) . .
C10 C9 C11 122.2(4) . .
C8 C9 C11 120.0(4) . .
C9 C10 C5 121.6(5) . .
C9 C10 H10 119.2 . .
C5 C10 H10 119.2 . .
C16 C11 C12 118.1(4) . .
C16 C11 C9 118.3(4) . .
C12 C11 C9 123.6(5) . .
C11 C12 C13 119.5(5) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 121.1(5) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 121.1(5) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 117.0(5) . .
C14 C15 C17 126.9(4) . .
C16 C15 C17 116.1(4) . .
C11 C16 O3 116.6(4) . .
C11 C16 C15 123.2(5) . .
O3 C16 C15 120.2(4) . .
C18 C17 C15 111.9(4) . .
C18 C17 C21 112.4(4) . .
C15 C17 C21 107.1(4) . .
C18 C17 C19 107.7(4) . .
C15 C17 C19 108.9(4) . .
C21 C17 C19 108.9(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 O3 117.6(4) . .
C25 C20 C21 123.5(5) . .
O3 C20 C21 118.8(4) . .
C22 C21 C20 116.2(5) . .
C22 C21 C17 126.2(4) . .
C20 C21 C17 117.7(5) . .
C21 C22 C23 121.7(5) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C22 C23 C24 120.6(5) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 119.5(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C20 118.4(4) . .
C24 C25 C27 121.2(5) . .
C20 C25 C27 120.3(4) . .
C27 C26 C31 119.8(5) . .
C27 C26 H26 120.1 . .
C31 C26 H26 120.1 . .
C26 C27 C28 119.2(4) . .
C26 C27 C25 119.7(5) . .
C28 C27 C25 121.0(4) . .
C29 C28 C27 121.2(5) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 120.6(5) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
O4 C30 C29 119.6(4) . .
O4 C30 C31 120.6(4) . .
C29 C30 C31 119.7(4) . .
C30 C31 C26 119.4(4) . .
C30 C31 C32 121.8(4) . .
C26 C31 C32 118.8(5) . .
N2 C32 C31 126.2(5) . .
N2 C32 H32 116.9 . .
C31 C32 H32 116.9 . .
C34 C33 N2 111.1(6) . .
C34 C33 H33A 109.4 . .
N2 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
N2 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C33 C34 C35 116.1(7) . .
C33 C34 H34A 108.3 . .
C35 C34 H34A 108.3 . .
C33 C34 H34B 108.3 . .
C35 C34 H34B 108.3 . .
H34A C34 H34B 107.4 . .
O51 C35 C34 113.5(7) . .
O52 C35 C34 121.2(11) . .
O6 C36 C37 107.3(5) . .
O6 C36 C38 109.6(5) . .
C37 C36 C38 112.9(6) . .
O6 C36 H36 109.0 . .
C37 C36 H36 109.0 . .
C38 C36 H36 109.0 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O6 C39 C41 107.5(5) . .
O6 C39 C40 111.3(5) . .
C41 C39 C40 113.1(7) . .
O6 C39 H39 108.3 . .
C41 C39 H39 108.3 . .
C40 C39 H39 108.3 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.857(3) .
Mn1 O4 1.927(3) 2_666
Mn1 N1 2.024(4) .
Mn1 N2 2.043(4) 2_666
Mn1 O1 2.236(3) .
Mn1 O4 2.305(3) .
Cl1 O91 1.25(2) .
Cl1 O101 1.348(16) .
Cl1 O7 1.364(10) .
Cl1 O8 1.380(10) .
Cl2 O8 1.347(13) .
Cl2 O7 1.389(13) .
Cl2 O102 1.458(17) .
Cl2 O92 1.52(3) .
O1 C1 1.458(6) .
O2 C6 1.332(5) .
O3 C16 1.389(6) .
O3 C20 1.390(6) .
O4 C30 1.353(5) .
O4 Mn1 1.928(3) 2_666
O51 C35 1.347(8) .
O52 C35 1.370(10) .
O6 C39 1.435(7) .
O6 C36 1.439(7) .
O11 O132 1.79(4) .
N1 C4 1.286(6) .
N1 C3 1.474(6) .
N2 C32 1.276(6) .
N2 C33 1.497(7) .
N2 Mn1 2.043(4) 2_666
C1 C2 1.528(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.526(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.448(7) .
C4 H4 0.9500 .
C5 C10 1.394(6) .
C5 C6 1.410(7) .
C6 C7 1.404(7) .
C7 C8 1.361(7) .
C7 H7 0.9500 .
C8 C9 1.386(7) .
C8 H8 0.9500 .
C9 C10 1.378(6) .
C9 C11 1.504(6) .
C10 H10 0.9500 .
C11 C16 1.382(7) .
C11 C12 1.385(7) .
C12 C13 1.396(7) .
C12 H12 0.9500 .
C13 C14 1.371(8) .
C13 H13 0.9500 .
C14 C15 1.377(7) .
C14 H14 0.9500 .
C15 C16 1.403(6) .
C15 C17 1.519(7) .
C17 C18 1.518(7) .
C17 C21 1.522(7) .
C17 C19 1.555(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C25 1.389(7) .
C20 C21 1.394(6) .
C21 C22 1.379(8) .
C22 C23 1.382(8) .
C22 H22 0.9500 .
C23 C24 1.388(7) .
C23 H23 0.9500 .
C24 C25 1.376(7) .
C24 H24 0.9500 .
C25 C27 1.503(6) .
C26 C27 1.390(7) .
C26 C31 1.413(6) .
C26 H26 0.9500 .
C27 C28 1.396(7) .
C28 C29 1.362(6) .
C28 H28 0.9500 .
C29 C30 1.385(7) .
C29 H29 0.9500 .
C30 C31 1.401(7) .
C31 C32 1.452(7) .
C32 H32 0.9500 .
C33 C34 1.480(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.523(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C36 C37 1.490(9) .
C36 C38 1.511(10) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.495(9) .
C39 C40 1.503(10) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 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
N1 Mn1 O2 C6 28.8(4) .
N2 Mn1 O2 C6 -156.3(4) 2_666
O1 Mn1 O2 C6 111.1(4) .
O4 Mn1 O2 C6 -63.6(4) .
Mn1 O1 C1 C2 48.6(5) .
O1 C1 C2 C3 -56.3(6) .
C4 N1 C3 C2 96.8(5) .
Mn1 N1 C3 C2 -75.6(5) .
C1 C2 C3 N1 70.1(6) .
C3 N1 C4 C5 -164.8(5) .
Mn1 N1 C4 C5 7.1(8) .
N1 C4 C5 C10 -173.8(5) .
N1 C4 C5 C6 12.7(8) .
Mn1 O2 C6 C7 162.5(4) .
Mn1 O2 C6 C5 -18.8(7) .
C10 C5 C6 O2 178.8(5) .
C4 C5 C6 O2 -7.7(8) .
C10 C5 C6 C7 -2.5(7) .
C4 C5 C6 C7 170.9(5) .
O2 C6 C7 C8 -178.5(5) .
C5 C6 C7 C8 2.7(8) .
C6 C7 C8 C9 -1.6(9) .
C7 C8 C9 C10 0.2(8) .
C7 C8 C9 C11 175.9(5) .
C8 C9 C10 C5 0.0(8) .
C11 C9 C10 C5 -175.6(5) .
C6 C5 C10 C9 1.2(8) .
C4 C5 C10 C9 -172.4(5) .
C10 C9 C11 C16 93.5(6) .
C8 C9 C11 C16 -82.0(6) .
C10 C9 C11 C12 -86.6(7) .
C8 C9 C11 C12 97.9(6) .
C16 C11 C12 C13 -0.8(7) .
C9 C11 C12 C13 179.4(4) .
C11 C12 C13 C14 2.0(8) .
C12 C13 C14 C15 -1.3(8) .
C13 C14 C15 C16 -0.6(7) .
C13 C14 C15 C17 177.2(5) .
C12 C11 C16 O3 178.3(4) .
C9 C11 C16 O3 -1.9(6) .
C12 C11 C16 C15 -1.1(7) .
C9 C11 C16 C15 178.7(4) .
C20 O3 C16 C11 -141.6(4) .
C20 O3 C16 C15 37.8(6) .
C14 C15 C16 C11 1.9(7) .
C17 C15 C16 C11 -176.2(4) .
C14 C15 C16 O3 -177.6(4) .
C17 C15 C16 O3 4.4(7) .
C14 C15 C17 C18 17.9(7) .
C16 C15 C17 C18 -164.3(4) .
C14 C15 C17 C21 141.4(5) .
C16 C15 C17 C21 -40.7(6) .
C14 C15 C17 C19 -101.0(6) .
C16 C15 C17 C19 76.8(5) .
C16 O3 C20 C25 139.1(5) .
C16 O3 C20 C21 -39.6(6) .
C25 C20 C21 C22 0.1(8) .
O3 C20 C21 C22 178.7(5) .
C25 C20 C21 C17 -179.3(5) .
O3 C20 C21 C17 -0.6(7) .
C18 C17 C21 C22 -16.7(8) .
C15 C17 C21 C22 -140.0(6) .
C19 C17 C21 C22 102.5(6) .
C18 C17 C21 C20 162.5(5) .
C15 C17 C21 C20 39.3(6) .
C19 C17 C21 C20 -78.3(6) .
C20 C21 C22 C23 -0.5(9) .
C17 C21 C22 C23 178.7(5) .
C21 C22 C23 C24 -0.7(10) .
C22 C23 C24 C25 2.3(9) .
C23 C24 C25 C20 -2.7(8) .
C23 C24 C25 C27 -179.5(5) .
O3 C20 C25 C24 -177.1(5) .
C21 C20 C25 C24 1.6(8) .
O3 C20 C25 C27 -0.3(7) .
C21 C20 C25 C27 178.4(5) .
C31 C26 C27 C28 1.4(8) .
C31 C26 C27 C25 -177.4(5) .
C24 C25 C27 C26 50.3(7) .
C20 C25 C27 C26 -126.4(6) .
C24 C25 C27 C28 -128.5(6) .
C20 C25 C27 C28 54.8(7) .
C26 C27 C28 C29 -0.9(8) .
C25 C27 C28 C29 177.9(5) .
C27 C28 C29 C30 -0.2(8) .
Mn1 O4 C30 C29 140.6(4) 2_666
Mn1 O4 C30 C29 -83.2(5) .
Mn1 O4 C30 C31 -41.9(6) 2_666
Mn1 O4 C30 C31 94.3(5) .
C28 C29 C30 O4 178.3(4) .
C28 C29 C30 C31 0.7(8) .
O4 C30 C31 C26 -177.7(4) .
C29 C30 C31 C26 -0.2(8) .
O4 C30 C31 C32 -0.6(8) .
C29 C30 C31 C32 176.9(5) .
C27 C26 C31 C30 -0.9(8) .
C27 C26 C31 C32 -178.0(5) .
C33 N2 C32 C31 -172.8(5) .
Mn1 N2 C32 C31 5.3(8) 2_666
C30 C31 C32 N2 19.7(9) .
C26 C31 C32 N2 -163.2(5) .
C32 N2 C33 C34 -88.4(7) .
Mn1 N2 C33 C34 93.5(5) 2_666
N2 C33 C34 C35 -171.9(6) .
C33 C34 C35 O51 55.3(13) .
C33 C34 C35 O52 -42.0(16) .
C39 O6 C36 C37 -142.8(6) .
C39 O6 C36 C38 94.3(7) .
C36 O6 C39 C41 -163.2(6) .
C36 O6 C39 C40 72.5(8) .
