#------------------------------------------------------------------------------
#$Date: 2017-09-11 02:33:15 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/20/8102015.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_8102015
loop_
_publ_author_name
'Hwang, I.-C.'
'Ha, K.'
_publ_section_title
;
Crystal structure of aquachloro[N,N'-bis(3-ethoxy-salicylidene)ethylenediiminato]
manganese(III) dihydrate, [Mn(C₂₀H₂₂N₂O₄)Cl(H₂O)] · 2H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              363
_journal_page_last               364
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C20 H24 Cl Mn N2 O5, 2(H2 O)'
_chemical_formula_structural     '[Mn(C20H22N2O4)Cl(H2O)] &#x00B7; 2H2O'
_chemical_formula_sum            'C20 H28 Cl Mn N2 O7'
_chemical_formula_weight         498.83
_chemical_name_systematic
; 
aquachloro[N,N'-bis(3-ethoxysalicylidene)ethylenediiminato]manganese(III) 
dihydrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.990(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8626(13)
_cell_length_b                   13.9595(15)
_cell_length_c                   14.0048(16)
_cell_measurement_reflns_used    4198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.49
_cell_volume                     2250.3(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0614
_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)+(0.0951P)²+0.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                4257
_reflns_number_total             5229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1832.cff
_cod_data_source_block           49sal
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mn Mn 0.39129(3) 0.63903(3) 0.03455(3) 0.03807(16) Uani 1 4 e d . . . 0
Cl Cl 0.43007(9) 0.81148(6) 0.09914(9) 0.0714(3) Uani 1 4 e d . . . 0
O1 O 0.73267(17) 0.56266(16) 0.22327(15) 0.0474(5) Uani 1 4 e d . . . 0
O2 O 0.52131(16) 0.59151(15) 0.12556(14) 0.0414(5) Uani 1 4 e d . . . 0
O3 O 0.46851(17) 0.64837(15) -0.06768(15) 0.0437(5) Uani 1 4 e d . . . 0
O4 O 0.61508(19) 0.64182(16) -0.17672(16) 0.0499(5) Uani 1 4 e d . . . 0
O5W O 0.33166(18) 0.48288(15) -0.00944(16) 0.0442(5) Uani 1 4 e d . . . 0
H5WA H 0.3522 0.4423 0.0343 0.053 Uiso 1 4 e d . . . 0
H5WB H 0.3393 0.4722 -0.0663 0.053 Uiso 1 4 e d . . . 0
N1 N 0.2920(2) 0.61954(17) 0.12834(19) 0.0415(5) Uani 1 4 e d . . . 0
N2 N 0.2422(2) 0.67986(18) -0.05432(19) 0.0443(6) Uani 1 4 e d . . . 0
C1 C 0.9214(3) 0.5474(3) 0.1977(3) 0.0697(11) Uani 1 4 e d . . . 0
H1A H 0.8965 0.4938 0.1549 0.105 Uiso 1 4 e calc R . . 0
H1B H 1.0023 0.5406 0.2293 0.105 Uiso 1 4 e calc R . . 0
H1C H 0.9097 0.6056 0.1600 0.105 Uiso 1 4 e calc R . . 0
C2 C 0.8519(3) 0.5509(3) 0.2745(3) 0.0546(8) Uani 1 4 e d . . . 0
H2A H 0.8620 0.4921 0.3125 0.066 Uiso 1 4 e calc R . . 0
H2B H 0.8771 0.6042 0.3190 0.066 Uiso 1 4 e calc R . . 0
C3 C 0.6524(3) 0.57064(19) 0.2778(2) 0.0400(6) Uani 1 4 e d . . . 0
C4 C 0.6763(3) 0.5636(2) 0.3794(2) 0.0519(8) Uani 1 4 e d . . . 0
H4 H 0.7522 0.5547 0.4158 0.062 Uiso 1 4 e calc R . . 0
C5 C 0.5859(3) 0.5699(2) 0.4270(2) 0.0553(8) Uani 1 4 e d . . . 0
H5 H 0.6021 0.5642 0.4951 0.066 Uiso 1 4 e calc R . . 0
C6 C 0.4749(3) 0.5841(2) 0.3754(2) 0.0518(8) Uani 1 4 e d . . . 0
H6 H 0.4157 0.5878 0.4083 0.062 Uiso 1 4 e calc R . . 0
C7 C 0.4487(3) 0.5935(2) 0.2725(2) 0.0417(6) Uani 1 4 e d . . . 0
C8 C 0.5376(2) 0.58662(19) 0.2217(2) 0.0375(6) Uani 1 4 e d . . . 0
C9 C 0.3287(3) 0.6038(2) 0.2202(2) 0.0447(7) Uani 1 4 e d . . . 0
H9 H 0.2732 0.5984 0.2568 0.054 Uiso 1 4 e calc R . . 0
C10 C 0.1676(3) 0.6222(3) 0.0795(3) 0.0524(8) Uani 1 4 e d . . . 0
H10A H 0.1225 0.6391 0.1263 0.063 Uiso 1 4 e calc R . . 0
H10B H 0.1420 0.5600 0.0517 0.063 Uiso 1 4 e calc R . . 0
C11 C 0.1517(3) 0.6964(3) -0.0007(3) 0.0573(9) Uani 1 4 e d . . . 0
H11A H 0.0752 0.6905 -0.0449 0.069 Uiso 1 4 e calc R . . 0
H11B H 0.1592 0.7603 0.0275 0.069 Uiso 1 4 e calc R . . 0
C12 C 0.2232(3) 0.6920(2) -0.1476(2) 0.0475(7) Uani 1 4 e d . . . 0
H12 H 0.1481 0.7089 -0.1808 0.057 Uiso 1 4 e calc R . . 0
C13 C 0.3067(3) 0.6821(2) -0.2055(2) 0.0429(6) Uani 1 4 e d . . . 0
C14 C 0.2695(3) 0.6953(2) -0.3082(2) 0.0548(8) Uani 1 4 e d . . . 0
H14 H 0.1919 0.7091 -0.3362 0.066 Uiso 1 4 e calc R . . 0
C15 C 0.3449(3) 0.6881(3) -0.3666(3) 0.0602(9) Uani 1 4 e d . . . 0
H15 H 0.3184 0.6957 -0.4343 0.072 Uiso 1 4 e calc R . . 0
C16 C 0.4623(3) 0.6693(2) -0.3257(2) 0.0538(8) Uani 1 4 e d . . . 0
H16 H 0.5139 0.6649 -0.3661 0.065 Uiso 1 4 e calc R . . 0
C17 C 0.5018(3) 0.6573(2) -0.2252(2) 0.0416(6) Uani 1 4 e d . . . 0
C18 C 0.4250(2) 0.66167(19) -0.1626(2) 0.0391(6) Uani 1 4 e d . . . 0
C19 C 0.7023(3) 0.6555(3) -0.2300(3) 0.0610(9) Uani 1 4 e d . . . 0
H19A H 0.6914 0.7168 -0.2637 0.073 Uiso 1 4 e calc R . . 0
H19B H 0.6974 0.6054 -0.2788 0.073 Uiso 1 4 e calc R . . 0
C20 C 0.8180(3) 0.6527(3) -0.1583(3) 0.0744(12) Uani 1 4 e d . . . 0
H20A H 0.8234 0.7044 -0.1122 0.112 Uiso 1 4 e calc R . . 0
H20B H 0.8783 0.6591 -0.1929 0.112 Uiso 1 4 e calc R . . 0
H20C H 0.8268 0.5928 -0.1236 0.112 Uiso 1 4 e calc R . . 0
O6W O 0.4011(3) 0.1669(3) 0.0474(3) 0.1130(13) Uani 1 4 e d . . . 2
O7W O 0.3086(2) 0.0130(2) 0.1249(2) 0.0823(8) Uani 1 4 e d . . . 2
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'
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'
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'
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
O2 Mn O3 94.03(9) . . ?
O2 Mn N1 91.38(10) . . ?
O3 Mn N1 171.74(10) . . ?
O2 Mn N2 173.29(9) . . ?
O3 Mn N2 91.54(9) . . ?
N1 Mn N2 82.69(11) . . ?
O2 Mn O5W 89.77(8) . . ?
O3 Mn O5W 92.07(8) . . ?
N1 Mn O5W 81.70(9) . . ?
N2 Mn O5W 86.29(9) . . ?
O2 Mn Cl 92.55(7) . . ?
O3 Mn Cl 97.13(7) . . ?
N1 Mn Cl 88.85(7) . . ?
N2 Mn Cl 90.47(8) . . ?
O5W Mn Cl 170.32(6) . . ?
C3 O1 C2 117.9(2) . . ?
C8 O2 Mn 127.55(18) . . ?
C18 O3 Mn 129.28(19) . . ?
C17 O4 C19 117.9(3) . . ?
Mn O5W H5WA 115.42(18) . . ?
Mn O5W H5WB 109(2) . . ?
H5WA O5W H5WB 120(2) . . ?
C9 N1 C10 122.3(2) . . ?
C9 N1 Mn 125.4(2) . . ?
C10 N1 Mn 112.2(2) . . ?
C12 N2 C11 122.0(3) . . ?
C12 N2 Mn 126.0(2) . . ?
C11 N2 Mn 112.0(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.9(3) . . ?
O1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 125.0(3) . . ?
O1 C3 C8 114.2(2) . . ?
C4 C3 C8 120.7(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 C9 118.5(3) . . ?
C8 C7 C9 121.1(3) . . ?
O2 C8 C7 124.8(3) . . ?
O2 C8 C3 117.4(2) . . ?
C7 C8 C3 117.8(3) . . ?
N1 C9 C7 125.8(3) . . ?
N1 C9 H9 117.1 . . ?
C7 C9 H9 117.1 . . ?
N1 C10 C11 107.2(2) . . ?
N1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C10 107.3(2) . . ?
N2 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N2 C12 C13 126.1(3) . . ?
N2 C12 H12 117.0 . . ?
C13 C12 H12 117.0 . . ?
C14 C13 C18 119.5(3) . . ?
C14 C13 C12 118.4(3) . . ?
C18 C13 C12 122.0(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O4 C17 C16 125.1(3) . . ?
O4 C17 C18 113.8(3) . . ?
C16 C17 C18 121.1(3) . . ?
O3 C18 C17 117.8(3) . . ?
O3 C18 C13 124.3(3) . . ?
C17 C18 C13 117.9(3) . . ?
O4 C19 C20 108.0(3) . . ?
O4 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O4 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Mn O2 1.869(2) . ?
Mn O3 1.882(2) . ?
Mn N1 1.984(2) . ?
Mn N2 1.984(2) . ?
Mn O5W 2.328(2) . ?
Mn Cl 2.5736(10) . ?
O1 C3 1.361(3) . ?
O1 C2 1.432(4) . ?
O2 C8 1.315(3) . ?
O3 C18 1.318(3) . ?
O4 C17 1.369(4) . ?
O4 C19 1.428(4) . ?
O5W H5WA 0.827(2) . ?
O5W H5WB 0.83(4) . ?
N1 C9 1.273(4) . ?
N1 C10 1.469(4) . ?
N2 C12 1.283(4) . ?
N2 C11 1.470(4) . ?
C1 C2 1.506(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.386(4) . ?
C3 C8 1.416(4) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.411(4) . ?
C7 C9 1.442(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.506(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.430(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(4) . ?
C13 C18 1.415(4) . ?
C14 C15 1.354(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(4) . ?
C19 C20 1.493(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5WB O1 0.83(4) 2.21(4) 2.975(3) 152(3) 3_665
O5W H5WB O2 0.83(4) 2.22(3) 2.852(3) 133(3) 3_665
O5W H5WA O3 0.827(2) 2.421(2) 2.984(3) 126.09(15) 3_665
O5W H5WA O4 0.827(2) 2.266(2) 3.071(3) 164.71(15) 3_665
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
O3 Mn O2 C8 164.5(2) . . . . ?
N1 Mn O2 C8 -21.8(2) . . . . ?
N2 Mn O2 C8 -49.6(9) . . . . ?
O5W Mn O2 C8 -103.5(2) . . . . ?
Cl Mn O2 C8 67.1(2) . . . . ?
O2 Mn O3 C18 166.6(2) . . . . ?
N1 Mn O3 C18 35.8(8) . . . . ?
N2 Mn O3 C18 -9.6(2) . . . . ?
O5W Mn O3 C18 76.7(2) . . . . ?
Cl Mn O3 C18 -100.3(2) . . . . ?
O2 Mn N1 C9 14.6(3) . . . . ?
O3 Mn N1 C9 145.5(6) . . . . ?
N2 Mn N1 C9 -168.6(3) . . . . ?
O5W Mn N1 C9 104.1(3) . . . . ?
Cl Mn N1 C9 -77.9(2) . . . . ?
O2 Mn N1 C10 -163.6(2) . . . . ?
O3 Mn N1 C10 -32.7(7) . . . . ?
N2 Mn N1 C10 13.2(2) . . . . ?
O5W Mn N1 C10 -74.0(2) . . . . ?
Cl Mn N1 C10 103.9(2) . . . . ?
O2 Mn N2 C12 -138.8(8) . . . . ?
O3 Mn N2 C12 7.3(3) . . . . ?
N1 Mn N2 C12 -166.8(3) . . . . ?
O5W Mn N2 C12 -84.7(3) . . . . ?
Cl Mn N2 C12 104.4(3) . . . . ?
O2 Mn N2 C11 41.7(9) . . . . ?
O3 Mn N2 C11 -172.2(2) . . . . ?
N1 Mn N2 C11 13.7(2) . . . . ?
O5W Mn N2 C11 95.8(2) . . . . ?
Cl Mn N2 C11 -75.0(2) . . . . ?
C3 O1 C2 C1 -178.1(3) . . . . ?
C2 O1 C3 C4 -3.4(4) . . . . ?
C2 O1 C3 C8 177.1(3) . . . . ?
O1 C3 C4 C5 -177.9(3) . . . . ?
C8 C3 C4 C5 1.6(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C5 C6 C7 C9 176.9(3) . . . . ?
Mn O2 C8 C7 17.3(4) . . . . ?
Mn O2 C8 C3 -164.57(19) . . . . ?
C6 C7 C8 O2 177.9(3) . . . . ?
C9 C7 C8 O2 2.0(4) . . . . ?
C6 C7 C8 C3 -0.3(4) . . . . ?
C9 C7 C8 C3 -176.1(3) . . . . ?
O1 C3 C8 O2 0.3(4) . . . . ?
C4 C3 C8 O2 -179.3(3) . . . . ?
O1 C3 C8 C7 178.5(2) . . . . ?
C4 C3 C8 C7 -1.0(4) . . . . ?
C10 N1 C9 C7 175.5(3) . . . . ?
Mn N1 C9 C7 -2.5(4) . . . . ?
C6 C7 C9 N1 174.8(3) . . . . ?
C8 C7 C9 N1 -9.3(5) . . . . ?
C9 N1 C10 C11 145.4(3) . . . . ?
Mn N1 C10 C11 -36.3(3) . . . . ?
C12 N2 C11 C10 143.7(3) . . . . ?
Mn N2 C11 C10 -36.8(3) . . . . ?
N1 C10 C11 N2 46.4(4) . . . . ?
C11 N2 C12 C13 176.9(3) . . . . ?
Mn N2 C12 C13 -2.5(5) . . . . ?
N2 C12 C13 C14 178.0(3) . . . . ?
N2 C12 C13 C18 -3.4(5) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C15 179.1(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C19 O4 C17 C16 11.7(5) . . . . ?
C19 O4 C17 C18 -167.5(3) . . . . ?
C15 C16 C17 O4 -177.8(3) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
Mn O3 C18 C17 -174.37(19) . . . . ?
Mn O3 C18 C13 7.1(4) . . . . ?
O4 C17 C18 O3 -1.6(4) . . . . ?
C16 C17 C18 O3 179.1(3) . . . . ?
O4 C17 C18 C13 177.0(2) . . . . ?
C16 C17 C18 C13 -2.2(4) . . . . ?
C14 C13 C18 O3 179.9(3) . . . . ?
C12 C13 C18 O3 1.2(5) . . . . ?
C14 C13 C18 C17 1.3(4) . . . . ?
C12 C13 C18 C17 -177.3(3) . . . . ?
C17 O4 C19 C20 169.5(3) . . . . ?
