#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015031.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_7015031
loop_
_publ_author_name
'Geiger, Robert A.'
'Chattopadhyay, Swarup'
'Day, Victor W.'
'Jackson, Timothy A.'
_publ_section_title
;
 Nucleophilic reactivity of a series of peroxomanganese(iii) complexes
 supported by tetradentate aminopyridyl ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1707
_journal_page_last               1715
_journal_paper_doi               10.1039/c0dt01570a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C25 H26 Cl2 Mn N4 O8'
_chemical_formula_weight         636.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.618(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0119(17)
_cell_length_b                   8.3049(15)
_cell_length_c                   34.494(6)
_cell_measurement_reflns_used    8878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.26
_cell_volume                     2578.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            23188
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Near cube'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.3766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5411
_reflns_number_total             6423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01570A.TXT
_cod_data_source_block           Mn_L7q2_ClO42
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.17444(3) 0.18706(3) 0.125059(8) 0.02386(10) Uani 1 1 d . . .
N1 N 0.03540(18) 0.0314(2) 0.08403(5) 0.0276(4) Uani 1 1 d . . .
N2 N -0.06097(19) 0.2725(2) 0.13251(5) 0.0327(4) Uani 1 1 d . . .
N3 N 0.1801(2) 0.4307(2) 0.15518(5) 0.0361(4) Uani 1 1 d . . .
N4 N 0.39063(19) 0.1807(2) 0.15893(5) 0.0304(4) Uani 1 1 d . . .
C1 C 0.0842(2) -0.0694(2) 0.05520(5) 0.0281(4) Uani 1 1 d . . .
C2 C -0.0174(2) -0.1660(2) 0.03271(6) 0.0317(4) Uani 1 1 d . . .
C3 C -0.1697(3) -0.1511(3) 0.03923(7) 0.0378(5) Uani 1 1 d . . .
H3 H -0.232(3) -0.211(3) 0.0214(9) 0.058(8) Uiso 1 1 d . . .
C4 C -0.2150(2) -0.0510(3) 0.06745(7) 0.0368(5) Uani 1 1 d . . .
H4 H -0.319(3) -0.035(3) 0.0727(7) 0.035(6) Uiso 1 1 d . . .
C5 C -0.1086(2) 0.0372(3) 0.08979(6) 0.0313(4) Uani 1 1 d . . .
C6 C -0.1596(2) 0.1363(3) 0.12355(6) 0.0363(5) Uani 1 1 d . . .
H6A H -0.252(3) 0.167(3) 0.1168(8) 0.042(7) Uiso 1 1 d . . .
H6B H -0.157(3) 0.063(3) 0.1465(7) 0.032(6) Uiso 1 1 d . . .
C7 C -0.0923(3) 0.4082(3) 0.10490(7) 0.0462(6) Uani 1 1 d . . .
H7A H -0.056(3) 0.380(3) 0.0787(8) 0.053(8) Uiso 1 1 d . . .
H7B H -0.195(3) 0.419(3) 0.1006(8) 0.053(8) Uiso 1 1 d . . .
C8 C -0.0294(4) 0.5668(3) 0.11889(8) 0.0561(8) Uani 1 1 d . . .
H8A H -0.083(3) 0.606(3) 0.1400(8) 0.045(7) Uiso 1 1 d . . .
H8B H -0.053(3) 0.650(3) 0.0985(9) 0.055(8) Uiso 1 1 d . . .
C9 C 0.1342(4) 0.5673(3) 0.12931(8) 0.0492(7) Uani 1 1 d . . .
H9A H 0.196(2) 0.563(3) 0.1058(7) 0.030(6) Uiso 1 1 d . . .
H9B H 0.154(3) 0.661(4) 0.1406(9) 0.056(8) Uiso 1 1 d . . .
C11 C 0.4768(2) 0.0450(3) 0.16541(6) 0.0351(5) Uani 1 1 d . . .
C12 C 0.5857(2) 0.0380(4) 0.19643(7) 0.0526(8) Uani 1 1 d . . .
C13 C 0.6071(3) 0.1720(5) 0.21977(8) 0.0652(10) Uani 1 1 d . . .
H13 H 0.678(4) 0.169(4) 0.2432(10) 0.071(10) Uiso 1 1 d . . .
C14 C 0.5270(3) 0.3065(5) 0.21199(7) 0.0582(9) Uani 1 1 d . . .
H14 H 0.536(3) 0.395(3) 0.2222(8) 0.040(7) Uiso 1 1 d . . .
C15 C 0.4164(3) 0.3082(3) 0.18101(6) 0.0399(5) Uani 1 1 d . . .
C16 C 0.3327(3) 0.4588(3) 0.17065(8) 0.0479(6) Uani 1 1 d . . .
H16A H 0.334(3) 0.524(4) 0.1938(9) 0.069(9) Uiso 1 1 d . . .
H16B H 0.382(3) 0.510(3) 0.1498(8) 0.042(7) Uiso 1 1 d . . .
C17 C 0.0770(3) 0.4112(3) 0.18749(6) 0.0389(5) Uani 1 1 d . . .
H17A H 0.125(3) 0.345(3) 0.2080(8) 0.042(7) Uiso 1 1 d . . .
H17B H 0.066(3) 0.512(4) 0.1969(9) 0.057(8) Uiso 1 1 d . . .
C18 C -0.0685(3) 0.3276(3) 0.17356(7) 0.0381(5) Uani 1 1 d . . .
H18A H -0.077(2) 0.252(3) 0.1897(7) 0.031(6) Uiso 1 1 d . . .
H18B H -0.149(3) 0.398(3) 0.1770(7) 0.036(6) Uiso 1 1 d . . .
C21 C 0.2361(2) -0.0802(3) 0.04859(6) 0.0320(4) Uani 1 1 d . . .
H21 H 0.304(3) -0.011(3) 0.0612(7) 0.035(6) Uiso 1 1 d . . .
C22 C 0.2873(3) -0.1885(3) 0.02218(7) 0.0398(5) Uani 1 1 d . . .
H22 H 0.390(3) -0.195(3) 0.0178(7) 0.030(6) Uiso 1 1 d . . .
C23 C 0.1862(3) -0.2867(3) 0.00069(7) 0.0430(6) Uani 1 1 d . . .
H23 H 0.224(3) -0.361(3) -0.0181(8) 0.050(7) Uiso 1 1 d . . .
C24 C 0.0386(3) -0.2736(3) 0.00516(7) 0.0396(5) Uani 1 1 d . . .
H24 H -0.028(3) -0.334(3) -0.0101(8) 0.048(8) Uiso 1 1 d . . .
C25 C 0.4610(3) -0.0861(3) 0.14061(8) 0.0412(5) Uani 1 1 d . . .
H25 H 0.385(3) -0.092(3) 0.1196(7) 0.036(6) Uiso 1 1 d . . .
C26 C 0.5504(3) -0.2203(4) 0.14566(11) 0.0601(9) Uani 1 1 d . . .
H26 H 0.544(4) -0.298(5) 0.1277(12) 0.098(15) Uiso 1 1 d . . .
C27 C 0.6526(4) -0.2293(6) 0.17682(14) 0.0826(14) Uani 1 1 d . . .
H27 H 0.717(4) -0.331(4) 0.1786(10) 0.085(11) Uiso 1 1 d . . .
C28 C 0.6672(3) -0.1082(7) 0.20157(12) 0.0817(15) Uani 1 1 d . . .
H28 H 0.725(4) -0.112(4) 0.2185(11) 0.083(12) Uiso 1 1 d . . .
Cl1 Cl 0.13037(6) -0.05166(6) 0.209607(14) 0.03406(13) Uani 1 1 d . . .
O11 O 0.11206(15) -0.00495(17) 0.16875(4) 0.0286(3) Uani 1 1 d . . .
O12 O 0.2373(6) 0.0415(12) 0.2290(3) 0.0419(18) Uani 0.531(6) 1 d P . .
O12' O 0.1886(12) 0.0680(15) 0.2327(3) 0.074(3) Uani 0.469(6) 1 d P . .
O13 O -0.0178(4) 0.0065(6) 0.22564(9) 0.0523(12) Uani 0.531(6) 1 d P . .
O13' O 0.0164(4) -0.1354(7) 0.22275(12) 0.0618(19) Uani 0.469(6) 1 d P . .
O14 O 0.1342(6) -0.2139(4) 0.21390(11) 0.0604(17) Uani 0.531(6) 1 d P . .
O14' O 0.2607(5) -0.1766(5) 0.20888(10) 0.0446(13) Uani 0.469(6) 1 d P . .
Cl2 Cl 0.41429(5) 0.33486(6) 0.060802(14) 0.03141(13) Uani 1 1 d . . .
O21 O 0.26252(15) 0.29873(18) 0.07274(4) 0.0331(3) Uani 1 1 d . . .
O22 O 0.50490(18) 0.1969(2) 0.06856(6) 0.0526(5) Uani 1 1 d . . .
O23 O 0.40511(18) 0.3702(2) 0.02058(4) 0.0426(4) Uani 1 1 d . . .
O24 O 0.4707(2) 0.4689(2) 0.08252(6) 0.0583(5) Uani 1 1 d . . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables 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
O21 Mn N4 95.75(6) . . ?
O21 Mn N1 86.45(6) . . ?
N4 Mn N1 139.81(6) . . ?
O21 Mn N2 109.57(6) . . ?
N4 Mn N2 138.62(7) . . ?
N1 Mn N2 75.76(6) . . ?
O21 Mn N3 89.91(6) . . ?
N4 Mn N3 77.33(7) . . ?
N1 Mn N3 142.86(7) . . ?
N2 Mn N3 70.76(7) . . ?
O21 Mn O11 160.33(5) . . ?
N4 Mn O11 82.70(6) . . ?
N1 Mn O11 82.37(6) . . ?
N2 Mn O11 83.31(6) . . ?
N3 Mn O11 108.72(6) . . ?
C5 N1 C1 118.36(18) . . ?
C5 N1 Mn 113.96(14) . . ?
C1 N1 Mn 127.65(13) . . ?
C6 N2 C18 112.58(17) . . ?
C6 N2 C7 110.66(19) . . ?
C18 N2 C7 110.97(18) . . ?
C6 N2 Mn 107.30(12) . . ?
C18 N2 Mn 106.72(13) . . ?
C7 N2 Mn 108.37(13) . . ?
C16 N3 C9 109.0(2) . . ?
C16 N3 C17 110.48(19) . . ?
C9 N3 C17 111.43(18) . . ?
C16 N3 Mn 107.91(14) . . ?
C9 N3 Mn 113.81(15) . . ?
C17 N3 Mn 104.05(13) . . ?
C15 N4 C11 118.6(2) . . ?
C15 N4 Mn 114.25(15) . . ?
C11 N4 Mn 125.21(14) . . ?
N1 C1 C21 119.96(18) . . ?
N1 C1 C2 120.96(18) . . ?
C21 C1 C2 119.06(19) . . ?
C3 C2 C24 123.0(2) . . ?
C3 C2 C1 118.2(2) . . ?
C24 C2 C1 118.8(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 126.3(18) . . ?
C2 C3 H3 113.8(18) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 122.9(14) . . ?
C5 C4 H4 117.6(14) . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 C6 117.99(19) . . ?
C4 C5 C6 118.74(19) . . ?
N2 C6 C5 112.34(17) . . ?
N2 C6 H6A 112.7(15) . . ?
C5 C6 H6A 105.3(17) . . ?
N2 C6 H6B 108.1(13) . . ?
C5 C6 H6B 106.2(13) . . ?
H6A C6 H6B 112(2) . . ?
N2 C7 C8 113.5(2) . . ?
N2 C7 H7A 109.6(16) . . ?
C8 C7 H7A 111.2(16) . . ?
N2 C7 H7B 109.4(17) . . ?
C8 C7 H7B 108.7(16) . . ?
H7A C7 H7B 104(2) . . ?
C9 C8 C7 115.5(2) . . ?
C9 C8 H8A 110.1(16) . . ?
C7 C8 H8A 110.6(16) . . ?
C9 C8 H8B 110.2(16) . . ?
C7 C8 H8B 108.1(17) . . ?
H8A C8 H8B 102(2) . . ?
N3 C9 C8 112.6(2) . . ?
N3 C9 H9A 107.7(13) . . ?
C8 C9 H9A 112.5(13) . . ?
N3 C9 H9B 111(2) . . ?
C8 C9 H9B 106.4(19) . . ?
H9A C9 H9B 106(2) . . ?
N4 C11 C25 119.93(19) . . ?
N4 C11 C12 121.3(2) . . ?
C25 C11 C12 118.7(2) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C28 123.8(3) . . ?
C11 C12 C28 117.6(3) . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 119.8(18) . . ?
C12 C13 H13 120.7(18) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 128.1(19) . . ?
C15 C14 H14 111(2) . . ?
N4 C15 C14 121.5(3) . . ?
N4 C15 C16 117.4(2) . . ?
C14 C15 C16 121.0(3) . . ?
N3 C16 C15 114.03(19) . . ?
N3 C16 H16A 111.6(19) . . ?
C15 C16 H16A 106.4(19) . . ?
N3 C16 H16B 104.6(15) . . ?
C15 C16 H16B 107.9(16) . . ?
H16A C16 H16B 112(2) . . ?
N3 C17 C18 111.47(19) . . ?
N3 C17 H17A 109.2(15) . . ?
C18 C17 H17A 108.5(15) . . ?
N3 C17 H17B 104.5(19) . . ?
C18 C17 H17B 115.0(19) . . ?
H17A C17 H17B 108(2) . . ?
N2 C18 C17 111.02(18) . . ?
N2 C18 H18A 113.9(16) . . ?
C17 C18 H18A 103.1(16) . . ?
N2 C18 H18B 112.2(15) . . ?
C17 C18 H18B 109.2(14) . . ?
H18A C18 H18B 107(2) . . ?
C22 C21 C1 120.6(2) . . ?
C22 C21 H21 118.6(15) . . ?
C1 C21 H21 120.8(15) . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.4(14) . . ?
C23 C22 H22 119.6(14) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 120.4(16) . . ?
C22 C23 H23 118.9(16) . . ?
C23 C24 C2 120.8(2) . . ?
C23 C24 H24 120.6(17) . . ?
C2 C24 H24 118.7(17) . . ?
C26 C25 C11 120.8(3) . . ?
C26 C25 H25 116.0(14) . . ?
C11 C25 H25 123.2(14) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 118(3) . . ?
C27 C26 H26 121(3) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 123(2) . . ?
C26 C27 H27 116(2) . . ?
C27 C28 C12 122.1(3) . . ?
C27 C28 H28 120(3) . . ?
C12 C28 H28 117(3) . . ?
O13' Cl1 O14 57.4(3) . . ?
O13' Cl1 O12' 117.6(5) . . ?
O14 Cl1 O12' 130.8(6) . . ?
O13' Cl1 O12 131.0(4) . . ?
O14 Cl1 O12 119.3(4) . . ?
O12' Cl1 O12 21.5(6) . . ?
O13' Cl1 O11 114.20(18) . . ?
O14 Cl1 O11 111.70(17) . . ?
O12' Cl1 O11 113.1(5) . . ?
O12 Cl1 O11 111.2(4) . . ?
O13' Cl1 O13 49.6(3) . . ?
O14 Cl1 O13 106.8(3) . . ?
O12' Cl1 O13 83.0(5) . . ?
O12 Cl1 O13 104.2(3) . . ?
O11 Cl1 O13 101.56(14) . . ?
O13' Cl1 O14' 104.4(3) . . ?
O14 Cl1 O14' 47.9(2) . . ?
O12' Cl1 O14' 102.9(5) . . ?
O12 Cl1 O14' 82.6(4) . . ?
O11 Cl1 O14' 102.21(15) . . ?
O13 Cl1 O14' 150.7(2) . . ?
Cl1 O11 Mn 143.20(9) . . ?
O12' O12 Cl1 77(2) . . ?
O12 O12' Cl1 82(2) . . ?
O13' O13 Cl1 56.3(2) . . ?
O13 O13' O14 135.8(4) . . ?
O13 O13' Cl1 74.1(3) . . ?
O14 O13' Cl1 62.0(2) . . ?
O14' O14 O13' 134.3(4) . . ?
O14' O14 Cl1 75.4(3) . . ?
O13' O14 Cl1 60.5(3) . . ?
O14 O14' Cl1 56.7(2) . . ?
O23 Cl2 O24 110.92(12) . . ?
O23 Cl2 O22 110.94(11) . . ?
O24 Cl2 O22 110.02(12) . . ?
O23 Cl2 O21 107.55(9) . . ?
O24 Cl2 O21 109.00(10) . . ?
O22 Cl2 O21 108.31(10) . . ?
Cl2 O21 Mn 133.24(9) . . ?
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
Mn O21 2.2086(15) . ?
Mn N4 2.2262(18) . ?
Mn N1 2.2543(17) . ?
Mn N2 2.2628(17) . ?
Mn N3 2.2744(18) . ?
Mn O11 2.2821(14) . ?
N1 C5 1.323(3) . ?
N1 C1 1.387(2) . ?
N2 C6 1.463(3) . ?
N2 C18 1.492(3) . ?
N2 C7 1.494(3) . ?
N3 C16 1.471(3) . ?
N3 C9 1.490(3) . ?
N3 C17 1.491(3) . ?
N4 C15 1.319(3) . ?
N4 C11 1.381(3) . ?
C1 C21 1.401(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.406(3) . ?
C2 C24 1.415(3) . ?
C3 C4 1.357(3) . ?
C3 H3 0.95(3) . ?
C4 C5 1.408(3) . ?
C4 H4 0.97(2) . ?
C5 C6 1.515(3) . ?
C6 H6A 0.89(3) . ?
C6 H6B 1.00(2) . ?
C7 C8 1.505(4) . ?
C7 H7A 1.00(3) . ?
C7 H7B 0.94(3) . ?
C8 C9 1.501(5) . ?
C8 H8A 0.95(3) . ?
C8 H8B 1.00(3) . ?
C9 H9A 1.00(2) . ?
C9 H9B 0.88(3) . ?
C11 C25 1.388(4) . ?
C11 C12 1.419(3) . ?
C12 C13 1.382(5) . ?
C12 C28 1.426(5) . ?
C13 C14 1.350(5) . ?
C13 H13 1.01(3) . ?
C14 C15 1.428(4) . ?
C14 H14 0.82(3) . ?
C15 C16 1.495(4) . ?
C16 H16A 0.96(3) . ?
C16 H16B 0.96(3) . ?
C17 C18 1.541(4) . ?
C17 H17A 0.98(3) . ?
C17 H17B 0.90(3) . ?
C18 H18A 0.84(2) . ?
C18 H18B 0.94(2) . ?
C21 C22 1.375(3) . ?
C21 H21 0.93(2) . ?
C22 C23 1.408(4) . ?
C22 H22 0.95(2) . ?
C23 C24 1.350(4) . ?
C23 H23 0.96(3) . ?
C24 H24 0.93(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.97(2) . ?
C26 C27 1.386(6) . ?
C26 H26 0.90(4) . ?
C27 C28 1.322(6) . ?
C27 H27 1.02(4) . ?
C28 H28 0.77(4) . ?
Cl1 O13' 1.336(4) . ?
Cl1 O14 1.355(3) . ?
Cl1 O12' 1.363(12) . ?
Cl1 O12 1.384(8) . ?
Cl1 O11 1.4636(14) . ?
Cl1 O13 1.546(3) . ?
Cl1 O14' 1.568(3) . ?
O12 O12' 0.512(14) . ?
O13 O13' 1.224(6) . ?
O13' O14 1.294(6) . ?
O14 O14' 1.202(6) . ?
Cl2 O23 1.4166(16) . ?
Cl2 O24 1.4230(19) . ?
Cl2 O22 1.4254(17) . ?
Cl2 O21 1.4771(15) . ?
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
O21 Mn N1 C5 -125.08(14) . . . . ?
N4 Mn N1 C5 140.20(13) . . . . ?
N2 Mn N1 C5 -13.86(13) . . . . ?
N3 Mn N1 C5 -39.94(18) . . . . ?
O11 Mn N1 C5 71.14(14) . . . . ?
O21 Mn N1 C1 56.84(15) . . . . ?
N4 Mn N1 C1 -37.9(2) . . . . ?
N2 Mn N1 C1 168.06(16) . . . . ?
N3 Mn N1 C1 141.98(14) . . . . ?
O11 Mn N1 C1 -106.94(15) . . . . ?
O21 Mn N2 C6 108.79(13) . . . . ?
N4 Mn N2 C6 -126.83(13) . . . . ?
N1 Mn N2 C6 27.89(12) . . . . ?
N3 Mn N2 C6 -168.44(14) . . . . ?
O11 Mn N2 C6 -55.90(13) . . . . ?
O21 Mn N2 C18 -130.31(13) . . . . ?
N4 Mn N2 C18 -5.93(19) . . . . ?
N1 Mn N2 C18 148.79(14) . . . . ?
N3 Mn N2 C18 -47.54(14) . . . . ?
O11 Mn N2 C18 64.99(14) . . . . ?
O21 Mn N2 C7 -10.74(17) . . . . ?
N4 Mn N2 C7 113.64(16) . . . . ?
N1 Mn N2 C7 -91.65(16) . . . . ?
N3 Mn N2 C7 72.03(16) . . . . ?
O11 Mn N2 C7 -175.44(16) . . . . ?
O21 Mn N3 C16 -81.86(14) . . . . ?
N4 Mn N3 C16 14.05(14) . . . . ?
N1 Mn N3 C16 -165.85(14) . . . . ?
N2 Mn N3 C16 167.32(15) . . . . ?
O11 Mn N3 C16 91.71(14) . . . . ?
O21 Mn N3 C9 39.29(17) . . . . ?
N4 Mn N3 C9 135.20(17) . . . . ?
N1 Mn N3 C9 -44.7(2) . . . . ?
N2 Mn N3 C9 -71.53(17) . . . . ?
O11 Mn N3 C9 -147.14(16) . . . . ?
O21 Mn N3 C17 160.75(15) . . . . ?
N4 Mn N3 C17 -103.33(15) . . . . ?
N1 Mn N3 C17 76.76(17) . . . . ?
N2 Mn N3 C17 49.94(14) . . . . ?
O11 Mn N3 C17 -25.67(16) . . . . ?
O21 Mn N4 C15 92.10(15) . . . . ?
N1 Mn N4 C15 -176.59(13) . . . . ?
N2 Mn N4 C15 -36.49(19) . . . . ?
N3 Mn N4 C15 3.49(15) . . . . ?
O11 Mn N4 C15 -107.64(15) . . . . ?
O21 Mn N4 C11 -103.99(16) . . . . ?
N1 Mn N4 C11 -12.7(2) . . . . ?
N2 Mn N4 C11 127.42(16) . . . . ?
N3 Mn N4 C11 167.40(17) . . . . ?
O11 Mn N4 C11 56.27(16) . . . . ?
C5 N1 C1 C21 -179.22(18) . . . . ?
Mn N1 C1 C21 -1.2(3) . . . . ?
C5 N1 C1 C2 -0.9(3) . . . . ?
Mn N1 C1 C2 177.12(13) . . . . ?
N1 C1 C2 C3 2.9(3) . . . . ?
C21 C1 C2 C3 -178.72(19) . . . . ?
N1 C1 C2 C24 -176.44(18) . . . . ?
C21 C1 C2 C24 1.9(3) . . . . ?
C24 C2 C3 C4 176.8(2) . . . . ?
C1 C2 C3 C4 -2.5(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C1 N1 C5 C4 -1.6(3) . . . . ?
Mn N1 C5 C4 -179.87(16) . . . . ?
C1 N1 C5 C6 174.82(18) . . . . ?
Mn N1 C5 C6 -3.4(2) . . . . ?
C3 C4 C5 N1 2.0(3) . . . . ?
C3 C4 C5 C6 -174.4(2) . . . . ?
C18 N2 C6 C5 -155.75(17) . . . . ?
C7 N2 C6 C5 79.4(2) . . . . ?
Mn N2 C6 C5 -38.63(19) . . . . ?
N1 C5 C6 N2 29.7(3) . . . . ?
C4 C5 C6 N2 -153.74(18) . . . . ?
C6 N2 C7 C8 162.93(19) . . . . ?
C18 N2 C7 C8 37.2(3) . . . . ?
Mn N2 C7 C8 -79.7(2) . . . . ?
N2 C7 C8 C9 54.8(3) . . . . ?
C16 N3 C9 C8 -168.0(2) . . . . ?
C17 N3 C9 C8 -45.8(3) . . . . ?
Mn N3 C9 C8 71.5(2) . . . . ?
C7 C8 C9 N3 -48.8(3) . . . . ?
C15 N4 C11 C25 -174.5(2) . . . . ?
Mn N4 C11 C25 22.2(3) . . . . ?
C15 N4 C11 C12 3.5(3) . . . . ?
Mn N4 C11 C12 -159.82(16) . . . . ?
N4 C11 C12 C13 -1.6(3) . . . . ?
C25 C11 C12 C13 176.4(2) . . . . ?
N4 C11 C12 C28 178.5(2) . . . . ?
C25 C11 C12 C28 -3.5(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C28 C12 C13 C14 178.3(2) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
C11 N4 C15 C14 -2.2(3) . . . . ?
Mn N4 C15 C14 162.85(18) . . . . ?
C11 N4 C15 C16 173.60(19) . . . . ?
Mn N4 C15 C16 -21.3(2) . . . . ?
C13 C14 C15 N4 -0.9(4) . . . . ?
C13 C14 C15 C16 -176.6(2) . . . . ?
C9 N3 C16 C15 -153.1(2) . . . . ?
C17 N3 C16 C15 84.1(2) . . . . ?
Mn N3 C16 C15 -29.0(2) . . . . ?
N4 C15 C16 N3 35.4(3) . . . . ?
C14 C15 C16 N3 -148.8(2) . . . . ?
C16 N3 C17 C18 -161.09(19) . . . . ?
C9 N3 C17 C18 77.5(2) . . . . ?
Mn N3 C17 C18 -45.5(2) . . . . ?
C6 N2 C18 C17 154.29(18) . . . . ?
C7 N2 C18 C17 -81.0(2) . . . . ?
Mn N2 C18 C17 36.8(2) . . . . ?
N3 C17 C18 N2 6.2(3) . . . . ?
N1 C1 C21 C22 175.00(19) . . . . ?
C2 C1 C21 C22 -3.4(3) . . . . ?
C1 C21 C22 C23 1.8(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C2 -2.7(3) . . . . ?
C3 C2 C24 C23 -178.2(2) . . . . ?
C1 C2 C24 C23 1.1(3) . . . . ?
N4 C11 C25 C26 177.3(2) . . . . ?
C12 C11 C25 C26 -0.7(3) . . . . ?
C11 C25 C26 C27 3.2(4) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C12 -3.2(5) . . . . ?
C13 C12 C28 C27 -174.3(3) . . . . ?
C11 C12 C28 C27 5.6(4) . . . . ?
O13' Cl1 O11 Mn 150.5(3) . . . . ?
O14 Cl1 O11 Mn -146.6(3) . . . . ?
O12' Cl1 O11 Mn 12.5(5) . . . . ?
O12 Cl1 O11 Mn -10.6(4) . . . . ?
O13 Cl1 O11 Mn 99.8(2) . . . . ?
O14' Cl1 O11 Mn -97.3(2) . . . . ?
O21 Mn O11 Cl1 124.80(17) . . . . ?
N4 Mn O11 Cl1 38.14(14) . . . . ?
N1 Mn O11 Cl1 -179.28(15) . . . . ?
N2 Mn O11 Cl1 -102.82(15) . . . . ?
N3 Mn O11 Cl1 -35.78(16) . . . . ?
O13' Cl1 O12 O12' -58(3) . . . . ?
O14 Cl1 O12 O12' -128(2) . . . . ?
O11 Cl1 O12 O12' 99(2) . . . . ?
O13 Cl1 O12 O12' -9(3) . . . . ?
O14' Cl1 O12 O12' -160(3) . . . . ?
O13' Cl1 O12' O12 134(2) . . . . ?
O14 Cl1 O12' O12 65(3) . . . . ?
O11 Cl1 O12' O12 -90(2) . . . . ?
O13 Cl1 O12' O12 171(3) . . . . ?
O14' Cl1 O12' O12 20(3) . . . . ?
O14 Cl1 O13 O13' -5.1(3) . . . . ?
O12' Cl1 O13 O13' -135.8(6) . . . . ?
O12 Cl1 O13 O13' -132.3(5) . . . . ?
O11 Cl1 O13 O13' 112.0(3) . . . . ?
O14' Cl1 O13 O13' -31.8(5) . . . . ?
Cl1 O13 O13' O14 7.4(5) . . . . ?
O14 Cl1 O13' O13 174.2(4) . . . . ?
O12' Cl1 O13' O13 51.4(6) . . . . ?
O12 Cl1 O13' O13 71.8(6) . . . . ?
O11 Cl1 O13' O13 -84.6(3) . . . . ?
O14' Cl1 O13' O13 164.6(2) . . . . ?
O12' Cl1 O13' O14 -122.8(6) . . . . ?
O12 Cl1 O13' O14 -102.4(6) . . . . ?
O11 Cl1 O13' O14 101.2(2) . . . . ?
O13 Cl1 O13' O14 -174.2(4) . . . . ?
O14' Cl1 O13' O14 -9.6(3) . . . . ?
O13 O13' O14 O14' 9.1(9) . . . . ?
Cl1 O13' O14 O14' 17.1(5) . . . . ?
O13 O13' O14 Cl1 -8.0(5) . . . . ?
O13' Cl1 O14 O14' -167.4(4) . . . . ?
O12' Cl1 O14 O14' -67.4(7) . . . . ?
O12 Cl1 O14 O14' -45.1(5) . . . . ?
O11 Cl1 O14 O14' 87.0(2) . . . . ?
O13 Cl1 O14 O14' -162.8(3) . . . . ?
O12' Cl1 O14 O13' 100.0(7) . . . . ?
O12 Cl1 O14 O13' 122.3(4) . . . . ?
O11 Cl1 O14 O13' -105.6(3) . . . . ?
O13 Cl1 O14 O13' 4.6(3) . . . . ?
O14' Cl1 O14 O13' 167.4(4) . . . . ?
O13' O14 O14' Cl1 -15.4(4) . . . . ?
O13' Cl1 O14' O14 10.9(3) . . . . ?
O12' Cl1 O14' O14 134.2(6) . . . . ?
O12 Cl1 O14' O14 141.5(5) . . . . ?
O11 Cl1 O14' O14 -108.3(2) . . . . ?
O13 Cl1 O14' O14 35.4(5) . . . . ?
O23 Cl2 O21 Mn 165.80(12) . . . . ?
O24 Cl2 O21 Mn -73.87(15) . . . . ?
O22 Cl2 O21 Mn 45.82(16) . . . . ?
N4 Mn O21 Cl2 8.51(13) . . . . ?
N1 Mn O21 Cl2 -131.22(13) . . . . ?
N2 Mn O21 Cl2 155.26(12) . . . . ?
N3 Mn O21 Cl2 85.76(13) . . . . ?
O11 Mn O21 Cl2 -75.9(2) . . . . ?
