#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:02:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178765 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101976.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_4101976
loop_
_publ_author_name
'Robert A. Geiger'
'Swarup Chattopadhyay'
'Victor W. Day'
'Timothy A. Jackson'
_publ_section_title
;
 A Series of Peroxomanganese(III) Complexes Supported by Tetradentate
 Aminopyridyl Ligands: Detailed Spectroscopic and Computational Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2821
_journal_page_last               2831
_journal_paper_doi               10.1021/ja910235g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C21 H29 Cl2 Mn N5 O8'
_chemical_formula_weight         605.33
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.277(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.169(2)
_cell_length_b                   9.8793(13)
_cell_length_c                   14.5449(19)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.31
_cell_volume                     2530.1(5)
_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 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23041
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                5263
_reflns_number_total             6423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910235g_si_004.cif
_cod_data_source_block           Cmpd_1-Me_(k76g)
_cod_original_cell_volume        2530.1(6)
_cod_database_code               4101976
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 0.777678(19) 0.09906(3) 0.25836(2) 0.01647(10) Uani 1 1 d . . .
N1 N 0.68933(10) 0.0350(2) 0.12470(13) 0.0196(4) Uani 1 1 d . . .
N2 N 0.69920(10) 0.28193(19) 0.21893(13) 0.0186(4) Uani 1 1 d . . .
N3 N 0.83553(10) 0.29148(18) 0.33230(13) 0.0178(4) Uani 1 1 d . . .
N4 N 0.86264(10) 0.01786(18) 0.38954(13) 0.0170(4) Uani 1 1 d . . .
C1 C 0.69401(13) -0.0675(2) 0.06527(17) 0.0215(5) Uani 1 1 d . . .
C2 C 0.64420(15) -0.0761(3) -0.02435(18) 0.0270(6) Uani 1 1 d . . .
H2 H 0.6476(15) -0.145(3) -0.0664(19) 0.029(7) Uiso 1 1 d . . .
C3 C 0.58735(15) 0.0163(3) -0.05214(19) 0.0297(6) Uani 1 1 d . . .
H3 H 0.5540(16) 0.007(3) -0.107(2) 0.032(8) Uiso 1 1 d . . .
C4 C 0.58024(14) 0.1188(3) 0.00983(19) 0.0268(6) Uani 1 1 d . . .
H4 H 0.5427(14) 0.184(3) -0.0019(17) 0.021(7) Uiso 1 1 d . . .
C5 C 0.63208(13) 0.1249(2) 0.09717(17) 0.0218(5) Uani 1 1 d . . .
C6 C 0.62426(13) 0.2301(3) 0.16891(18) 0.0235(5) Uani 1 1 d . . .
H6A H 0.5980(14) 0.187(2) 0.2159(17) 0.020(6) Uiso 1 1 d . . .
H6B H 0.5902(14) 0.301(3) 0.1389(17) 0.022(7) Uiso 1 1 d . . .
C7 C 0.72799(15) 0.3740(3) 0.15435(19) 0.0246(5) Uani 1 1 d . . .
H7A H 0.7454(15) 0.326(3) 0.1126(19) 0.028(7) Uiso 1 1 d . . .
H7B H 0.6882(15) 0.433(3) 0.1213(19) 0.029(7) Uiso 1 1 d . . .
C8 C 0.79069(15) 0.4664(3) 0.2056(2) 0.0270(6) Uani 1 1 d . . .
H8A H 0.7697(13) 0.531(3) 0.2411(17) 0.018(6) Uiso 1 1 d . . .
H8B H 0.8132(16) 0.507(3) 0.164(2) 0.042(9) Uiso 1 1 d . . .
C9 C 0.85745(15) 0.3948(3) 0.2690(2) 0.0257(5) Uani 1 1 d . . .
H9A H 0.8904(16) 0.458(3) 0.305(2) 0.034(8) Uiso 1 1 d . . .
H9B H 0.8872(13) 0.351(2) 0.2337(16) 0.015(6) Uiso 1 1 d . . .
C11 C 0.86462(12) -0.1094(2) 0.42437(16) 0.0192(5) Uani 1 1 d . . .
C12 C 0.89950(13) -0.1376(3) 0.51881(17) 0.0211(5) Uani 1 1 d . . .
H12 H 0.9007(12) -0.224(2) 0.5365(15) 0.007(5) Uiso 1 1 d . . .
C13 C 0.93167(14) -0.0344(3) 0.57857(18) 0.0251(5) Uani 1 1 d . . .
H13 H 0.9535(17) -0.056(3) 0.642(2) 0.047(9) Uiso 1 1 d . . .
C14 C 0.93122(14) 0.0940(3) 0.54293(18) 0.0236(5) Uani 1 1 d . . .
H14 H 0.9527(15) 0.156(3) 0.5779(19) 0.024(7) Uiso 1 1 d . . .
C15 C 0.89782(12) 0.1169(2) 0.44795(16) 0.0188(5) Uani 1 1 d . . .
C16 C 0.90519(14) 0.2521(2) 0.40279(19) 0.0236(5) Uani 1 1 d . . .
H16A H 0.9453(13) 0.244(2) 0.3708(15) 0.009(5) Uiso 1 1 d . . .
H16B H 0.9214(13) 0.324(2) 0.4479(16) 0.015(6) Uiso 1 1 d . . .
C17 C 0.77812(14) 0.3466(3) 0.37878(19) 0.0244(5) Uani 1 1 d . . .
H17A H 0.7770(12) 0.290(2) 0.4302(16) 0.008(5) Uiso 1 1 d . . .
H17B H 0.7900(15) 0.436(3) 0.4002(19) 0.032(8) Uiso 1 1 d . . .
C18 C 0.69766(14) 0.3503(3) 0.30908(18) 0.0233(5) Uani 1 1 d . . .
H18A H 0.6630(14) 0.305(2) 0.3318(16) 0.014(6) Uiso 1 1 d . . .
H18B H 0.6808(14) 0.437(3) 0.3030(18) 0.024(7) Uiso 1 1 d . . .
C19 C 0.75118(16) -0.1758(3) 0.0990(2) 0.0266(6) Uani 1 1 d . . .
H19A H 0.732(2) -0.229(4) 0.135(3) 0.061(11) Uiso 1 1 d . . .
H19B H 0.7559(17) -0.229(3) 0.049(2) 0.051(10) Uiso 1 1 d . . .
H19C H 0.796(2) -0.146(4) 0.134(2) 0.061(11) Uiso 1 1 d . . .
C20 C 0.83011(16) -0.2194(3) 0.35696(19) 0.0245(5) Uani 1 1 d . . .
H20A H 0.8308(14) -0.303(3) 0.3889(17) 0.021(7) Uiso 1 1 d . . .
H20B H 0.7798(16) -0.198(3) 0.3269(19) 0.032(8) Uiso 1 1 d . . .
H20C H 0.8588(15) -0.230(3) 0.3152(19) 0.028(7) Uiso 1 1 d . . .
Cl1 Cl 0.92741(3) 0.03243(6) 0.15996(4) 0.02031(13) Uani 1 1 d . . .
O11 O 0.85667(10) 0.09814(16) 0.16448(12) 0.0258(4) Uani 1 1 d . . .
O12 O 0.94009(10) -0.08191(17) 0.22215(13) 0.0283(4) Uani 1 1 d . . .
O13 O 0.98687(10) 0.12915(18) 0.18845(14) 0.0360(5) Uani 1 1 d . . .
O14 O 0.92033(11) -0.00942(19) 0.06424(12) 0.0359(5) Uani 1 1 d . . .
N1S N 0.69474(11) 0.0294(2) 0.34349(14) 0.0242(4) Uani 1 1 d . . .
C1S C 0.64560(13) -0.0121(2) 0.37007(17) 0.0212(5) Uani 1 1 d . . .
C2S C 0.58275(16) -0.0636(3) 0.4046(2) 0.0290(6) Uani 1 1 d . . .
H2SA H 0.6000(17) -0.098(3) 0.464(2) 0.043(9) Uiso 1 1 d . . .
H2SB H 0.547(2) 0.004(4) 0.405(2) 0.060(10) Uiso 1 1 d . . .
H2SC H 0.5554(18) -0.128(3) 0.363(2) 0.053(10) Uiso 1 1 d . . .
Cl2 Cl 0.42279(3) 0.20544(6) 0.30179(4) 0.02273(14) Uani 1 1 d . . .
O21 O 0.34878(10) 0.19418(18) 0.23791(13) 0.0319(4) Uani 1 1 d . . .
O22 O 0.42576(12) 0.1291(2) 0.38611(14) 0.0467(6) Uani 1 1 d . . .
O23 O 0.43701(12) 0.3451(2) 0.32550(15) 0.0484(6) Uani 1 1 d . . .
O24 O 0.47859(11) 0.1559(2) 0.25677(14) 0.0404(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
O11 Mn N1S 161.91(7) . . ?
O11 Mn N4 96.12(7) . . ?
N1S Mn N4 80.87(7) . . ?
O11 Mn N1 84.27(7) . . ?
N1S Mn N1 87.64(7) . . ?
N4 Mn N1 143.34(7) . . ?
O11 Mn N2 107.94(6) . . ?
N1S Mn N2 85.41(7) . . ?
N4 Mn N2 137.63(7) . . ?
N1 Mn N2 75.02(7) . . ?
O11 Mn N3 90.04(7) . . ?
N1S Mn N3 106.38(7) . . ?
N4 Mn N3 76.32(7) . . ?
N1 Mn N3 140.28(7) . . ?
N2 Mn N3 69.50(7) . . ?
C1 N1 C5 118.0(2) . . ?
C1 N1 Mn 127.73(15) . . ?
C5 N1 Mn 113.45(15) . . ?
C6 N2 C18 112.33(18) . . ?
C6 N2 C7 109.08(19) . . ?
C18 N2 C7 111.43(19) . . ?
C6 N2 Mn 107.07(14) . . ?
C18 N2 Mn 106.57(14) . . ?
C7 N2 Mn 110.23(14) . . ?
C16 N3 C17 111.18(19) . . ?
C16 N3 C9 107.24(18) . . ?
C17 N3 C9 110.81(19) . . ?
C16 N3 Mn 108.76(14) . . ?
C17 N3 Mn 102.99(14) . . ?
C9 N3 Mn 115.87(15) . . ?
C15 N4 C11 118.25(19) . . ?
C15 N4 Mn 112.91(14) . . ?
C11 N4 Mn 126.13(15) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C19 118.6(2) . . ?
C2 C1 C19 120.2(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 117.7(17) . . ?
C1 C2 H2 121.9(17) . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.0(18) . . ?
C4 C3 H3 121.0(18) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 125.0(15) . . ?
C5 C4 H4 116.4(15) . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 C6 116.5(2) . . ?
C4 C5 C6 120.5(2) . . ?
N2 C6 C5 110.48(19) . . ?
N2 C6 H6A 110.0(14) . . ?
C5 C6 H6A 108.7(14) . . ?
N2 C6 H6B 112.7(15) . . ?
C5 C6 H6B 110.3(15) . . ?
H6A C6 H6B 104(2) . . ?
N2 C7 C8 113.5(2) . . ?
N2 C7 H7A 110.4(17) . . ?
C8 C7 H7A 107.8(17) . . ?
N2 C7 H7B 110.2(16) . . ?
C8 C7 H7B 105.5(16) . . ?
H7A C7 H7B 109(2) . . ?
C7 C8 C9 114.5(2) . . ?
C7 C8 H8A 108.6(15) . . ?
C9 C8 H8A 110.5(15) . . ?
C7 C8 H8B 110.6(19) . . ?
C9 C8 H8B 101.0(19) . . ?
H8A C8 H8B 111(2) . . ?
N3 C9 C8 113.7(2) . . ?
N3 C9 H9A 110.2(17) . . ?
C8 C9 H9A 109.9(18) . . ?
N3 C9 H9B 107.5(14) . . ?
C8 C9 H9B 111.5(14) . . ?
H9A C9 H9B 104(2) . . ?
N4 C11 C12 121.3(2) . . ?
N4 C11 C20 117.5(2) . . ?
C12 C11 C20 121.1(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 123.6(14) . . ?
C11 C12 H12 116.7(14) . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 123.3(19) . . ?
C12 C13 H13 117.6(19) . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 119.5(18) . . ?
C15 C14 H14 121.1(19) . . ?
N4 C15 C14 122.2(2) . . ?
N4 C15 C16 116.5(2) . . ?
C14 C15 C16 121.0(2) . . ?
N3 C16 C15 112.60(19) . . ?
N3 C16 H16A 108.1(13) . . ?
C15 C16 H16A 107.0(14) . . ?
N3 C16 H16B 110.2(14) . . ?
C15 C16 H16B 113.7(14) . . ?
H16A C16 H16B 104.7(19) . . ?
N3 C17 C18 111.4(2) . . ?
N3 C17 H17A 107.5(14) . . ?
C18 C17 H17A 109.3(14) . . ?
N3 C17 H17B 111.5(16) . . ?
C18 C17 H17B 107.0(17) . . ?
H17A C17 H17B 110(2) . . ?
N2 C18 C17 110.19(19) . . ?
N2 C18 H18A 105.3(15) . . ?
C17 C18 H18A 112.2(15) . . ?
N2 C18 H18B 115.1(16) . . ?
C17 C18 H18B 109.0(16) . . ?
H18A C18 H18B 105(2) . . ?
C1 C19 H19A 107(2) . . ?
C1 C19 H19B 110(2) . . ?
H19A C19 H19B 105(3) . . ?
C1 C19 H19C 115(2) . . ?
H19A C19 H19C 107(3) . . ?
H19B C19 H19C 113(3) . . ?
C11 C20 H20A 111.1(15) . . ?
C11 C20 H20B 110.3(17) . . ?
H20A C20 H20B 109(2) . . ?
C11 C20 H20C 108.1(17) . . ?
H20A C20 H20C 107(2) . . ?
H20B C20 H20C 112(2) . . ?
O13 Cl1 O14 110.93(12) . . ?
O13 Cl1 O12 110.70(11) . . ?
O14 Cl1 O12 110.48(11) . . ?
O13 Cl1 O11 107.60(11) . . ?
O14 Cl1 O11 107.76(11) . . ?
O12 Cl1 O11 109.27(10) . . ?
Cl1 O11 Mn 138.10(10) . . ?
C1S N1S Mn 167.45(19) . . ?
N1S C1S C2S 179.3(3) . . ?
C1S C2S H2SA 110.1(19) . . ?
C1S C2S H2SB 112(2) . . ?
H2SA C2S H2SB 109(3) . . ?
C1S C2S H2SC 110(2) . . ?
H2SA C2S H2SC 112(3) . . ?
H2SB C2S H2SC 103(3) . . ?
O24 Cl2 O22 109.46(12) . . ?
O24 Cl2 O23 109.62(14) . . ?
O22 Cl2 O23 109.62(14) . . ?
O24 Cl2 O21 109.58(12) . . ?
O22 Cl2 O21 110.18(12) . . ?
O23 Cl2 O21 108.36(12) . . ?
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 O11 2.2115(17) . ?
Mn N1S 2.280(2) . ?
Mn N4 2.2835(18) . ?
Mn N1 2.2842(19) . ?
Mn N2 2.2854(19) . ?
Mn N3 2.3060(19) . ?
N1 C1 1.347(3) . ?
N1 C5 1.351(3) . ?
N2 C6 1.469(3) . ?
N2 C18 1.481(3) . ?
N2 C7 1.492(3) . ?
N3 C16 1.471(3) . ?
N3 C17 1.480(3) . ?
N3 C9 1.493(3) . ?
N4 C15 1.349(3) . ?
N4 C11 1.352(3) . ?
C1 C2 1.394(3) . ?
C1 C19 1.488(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.93(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.88(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.92(3) . ?
C5 C6 1.504(3) . ?
C6 H6A 1.02(2) . ?
C6 H6B 0.96(3) . ?
C7 C8 1.506(4) . ?
C7 H7A 0.89(3) . ?
C7 H7B 0.96(3) . ?
C8 C9 1.507(4) . ?
C8 H8A 0.96(3) . ?
C8 H8B 0.91(3) . ?
C9 H9A 0.93(3) . ?
C9 H9B 0.94(2) . ?
C11 C12 1.392(3) . ?
C11 C20 1.495(3) . ?
C12 C13 1.374(4) . ?
C12 H12 0.89(2) . ?
C13 C14 1.369(4) . ?
C13 H13 0.94(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.83(3) . ?
C15 C16 1.509(3) . ?
C16 H16A 0.96(2) . ?
C16 H16B 0.96(2) . ?
C17 C18 1.561(4) . ?
C17 H17A 0.94(2) . ?
C17 H17B 0.95(3) . ?
C18 H18A 0.90(2) . ?
C18 H18B 0.91(3) . ?
C19 H19A 0.87(4) . ?
C19 H19B 0.91(3) . ?
C19 H19C 0.89(4) . ?
C20 H20A 0.95(3) . ?
C20 H20B 0.93(3) . ?
C20 H20C 0.90(3) . ?
Cl1 O13 1.4253(18) . ?
Cl1 O14 1.4274(18) . ?
Cl1 O12 1.4298(17) . ?
Cl1 O11 1.4558(17) . ?
N1S C1S 1.134(3) . ?
C1S C2S 1.448(4) . ?
C2S H2SA 0.91(3) . ?
C2S H2SB 0.94(4) . ?
C2S H2SC 0.93(3) . ?
Cl2 O24 1.4223(19) . ?
Cl2 O22 1.429(2) . ?
Cl2 O23 1.430(2) . ?
Cl2 O21 1.4379(17) . ?
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
O11 Mn N1 C1 51.37(19) . . . . ?
N1S Mn N1 C1 -112.43(19) . . . . ?
N4 Mn N1 C1 -41.2(2) . . . . ?
N2 Mn N1 C1 161.7(2) . . . . ?
N3 Mn N1 C1 134.50(18) . . . . ?
O11 Mn N1 C5 -118.02(16) . . . . ?
N1S Mn N1 C5 78.18(16) . . . . ?
N4 Mn N1 C5 149.43(15) . . . . ?
N2 Mn N1 C5 -7.69(15) . . . . ?
N3 Mn N1 C5 -34.9(2) . . . . ?
O11 Mn N2 C6 106.99(15) . . . . ?
N1S Mn N2 C6 -60.52(15) . . . . ?
N4 Mn N2 C6 -131.60(15) . . . . ?
N1 Mn N2 C6 28.25(14) . . . . ?
N3 Mn N2 C6 -169.91(16) . . . . ?
O11 Mn N2 C18 -132.60(14) . . . . ?
N1S Mn N2 C18 59.88(15) . . . . ?
N4 Mn N2 C18 -11.20(19) . . . . ?
N1 Mn N2 C18 148.66(15) . . . . ?
N3 Mn N2 C18 -49.51(14) . . . . ?
O11 Mn N2 C7 -11.54(16) . . . . ?
N1S Mn N2 C7 -179.05(16) . . . . ?
N4 Mn N2 C7 109.87(16) . . . . ?
N1 Mn N2 C7 -90.28(15) . . . . ?
N3 Mn N2 C7 71.56(15) . . . . ?
O11 Mn N3 C16 -80.96(15) . . . . ?
N1S Mn N3 C16 91.33(15) . . . . ?
N4 Mn N3 C16 15.32(15) . . . . ?
N1 Mn N3 C16 -162.03(14) . . . . ?
N2 Mn N3 C16 169.85(16) . . . . ?
O11 Mn N3 C17 161.01(15) . . . . ?
N1S Mn N3 C17 -26.69(15) . . . . ?
N4 Mn N3 C17 -102.70(15) . . . . ?
N1 Mn N3 C17 79.95(17) . . . . ?
N2 Mn N3 C17 51.83(14) . . . . ?
O11 Mn N3 C9 39.87(15) . . . . ?
N1S Mn N3 C9 -147.84(15) . . . . ?
N4 Mn N3 C9 136.16(16) . . . . ?
N1 Mn N3 C9 -41.2(2) . . . . ?
N2 Mn N3 C9 -69.31(15) . . . . ?
O11 Mn N4 C15 94.48(15) . . . . ?
N1S Mn N4 C15 -103.52(16) . . . . ?
N1 Mn N4 C15 -176.91(14) . . . . ?
N2 Mn N4 C15 -30.8(2) . . . . ?
N3 Mn N4 C15 5.93(15) . . . . ?
O11 Mn N4 C11 -104.67(18) . . . . ?
N1S Mn N4 C11 57.33(18) . . . . ?
N1 Mn N4 C11 -16.1(2) . . . . ?
N2 Mn N4 C11 130.08(18) . . . . ?
N3 Mn N4 C11 166.78(19) . . . . ?
C5 N1 C1 C2 3.8(3) . . . . ?
Mn N1 C1 C2 -165.12(18) . . . . ?
C5 N1 C1 C19 -173.1(2) . . . . ?
Mn N1 C1 C19 17.9(3) . . . . ?
N1 C1 C2 C3 -2.9(4) . . . . ?
C19 C1 C2 C3 174.0(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C1 N1 C5 C4 -2.4(3) . . . . ?
Mn N1 C5 C4 168.12(19) . . . . ?
C1 N1 C5 C6 174.4(2) . . . . ?
Mn N1 C5 C6 -15.1(3) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 -176.8(2) . . . . ?
C18 N2 C6 C5 -161.5(2) . . . . ?
C7 N2 C6 C5 74.4(2) . . . . ?
Mn N2 C6 C5 -44.9(2) . . . . ?
N1 C5 C6 N2 41.7(3) . . . . ?
C4 C5 C6 N2 -141.4(2) . . . . ?
C6 N2 C7 C8 161.5(2) . . . . ?
C18 N2 C7 C8 36.9(3) . . . . ?
Mn N2 C7 C8 -81.2(2) . . . . ?
N2 C7 C8 C9 54.7(3) . . . . ?
C16 N3 C9 C8 -168.2(2) . . . . ?
C17 N3 C9 C8 -46.7(3) . . . . ?
Mn N3 C9 C8 70.2(2) . . . . ?
C7 C8 C9 N3 -47.8(3) . . . . ?
C15 N4 C11 C12 2.3(3) . . . . ?
Mn N4 C11 C12 -157.64(17) . . . . ?
C15 N4 C11 C20 -175.8(2) . . . . ?
Mn N4 C11 C20 24.3(3) . . . . ?
N4 C11 C12 C13 1.0(4) . . . . ?
C20 C11 C12 C13 179.0(2) . . . . ?
C11 C12 C13 C14 -2.4(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C11 N4 C15 C14 -4.2(3) . . . . ?
Mn N4 C15 C14 158.26(19) . . . . ?
C11 N4 C15 C16 170.5(2) . . . . ?
Mn N4 C15 C16 -27.0(2) . . . . ?
C13 C14 C15 N4 2.8(4) . . . . ?
C13 C14 C15 C16 -171.7(2) . . . . ?
C17 N3 C16 C15 79.3(2) . . . . ?
C9 N3 C16 C15 -159.5(2) . . . . ?
Mn N3 C16 C15 -33.4(2) . . . . ?
N4 C15 C16 N3 42.3(3) . . . . ?
C14 C15 C16 N3 -142.9(2) . . . . ?
C16 N3 C17 C18 -163.9(2) . . . . ?
C9 N3 C17 C18 76.9(3) . . . . ?
Mn N3 C17 C18 -47.6(2) . . . . ?
C6 N2 C18 C17 155.2(2) . . . . ?
C7 N2 C18 C17 -82.1(2) . . . . ?
Mn N2 C18 C17 38.2(2) . . . . ?
N3 C17 C18 N2 6.9(3) . . . . ?
O13 Cl1 O11 Mn -103.96(17) . . . . ?
O14 Cl1 O11 Mn 136.36(16) . . . . ?
O12 Cl1 O11 Mn 16.28(19) . . . . ?
N1S Mn O11 Cl1 -58.5(3) . . . . ?
N4 Mn O11 Cl1 20.82(17) . . . . ?
N1 Mn O11 Cl1 -122.32(17) . . . . ?
N2 Mn O11 Cl1 165.48(15) . . . . ?
N3 Mn O11 Cl1 97.07(16) . . . . ?
O11 Mn N1S C1S -60.6(10) . . . . ?
N4 Mn N1S C1S -142.3(9) . . . . ?
N1 Mn N1S C1S 2.7(9) . . . . ?
N2 Mn N1S C1S 77.9(9) . . . . ?
N3 Mn N1S C1S 144.9(9) . . . . ?
Mn N1S C1S C2S -125(26) . . . . ?
