#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102018.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_8102018
loop_
_publ_author_name
'Hwang, I.-C.'
'Ha, K.'
_publ_section_title
;
Crystal structure of aquachloro[N,N'-bis(3-ethoxy-salicylidene)propylenediiminato]
manganese(III) dihydrate, [Mn(C₂₁H₂₄N₂O₄)Cl(H₂O)] · 2H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_page_last               366
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C21 H26 Cl Mn N2 O5, 2(H2 O)'
_chemical_formula_structural     '[Mn(C21H24N2O4)Cl(H2O)] &#x00B7; 2H2O'
_chemical_formula_sum            'C21 H30 Cl Mn N2 O7'
_chemical_formula_weight         512.86
_chemical_name_systematic
; 
aquachloro[N,N'-bis(3-ethoxysalicylidene)propylenediiminato]manganese(III) 
dihydrate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.331(3)
_cell_angle_beta                 107.874(3)
_cell_angle_gamma                99.092(3)
_cell_formula_units_Z            2
_cell_length_a                   10.029(2)
_cell_length_b                   11.561(2)
_cell_length_c                   11.689(2)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.21
_cell_volume                     1192.7(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 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       omega/phi
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7351
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0710
_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)+(0.1567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                3499
_reflns_number_total             5211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1835.cff
_cod_data_source_block           50sal
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 1.00301(6) 0.40988(6) 0.17143(5) 0.0430(2) Uani 1 2 i d . . .
Cl Cl 0.82174(13) 0.28006(12) 0.23626(11) 0.0628(4) Uani 1 2 i d . . .
O1 O 0.6913(4) 0.6178(3) 0.0425(3) 0.0621(9) Uani 1 2 i d . . .
O2 O 0.8877(3) 0.5181(3) 0.1378(3) 0.0479(7) Uani 1 2 i d . . .
O3 O 0.9299(3) 0.3057(3) -0.0004(3) 0.0493(7) Uani 1 2 i d . . .
O4 O 0.7826(4) 0.1906(3) -0.2405(3) 0.0647(9) Uani 1 2 i d . . .
O5W O 1.1865(3) 0.5291(3) 0.1362(3) 0.0506(7) Uani 1 2 i d . . .
H5WA H 1.1681 0.5960 0.1336 0.09 Uiso 1 2 i d . . .
H5WB H 1.1985 0.4990 0.0698 0.09 Uiso 1 2 i d . . .
N1 N 1.1028(5) 0.5187(4) 0.3538(4) 0.0670(11) Uani 1 2 i d . . .
N2 N 1.1457(4) 0.3145(5) 0.2199(4) 0.0673(11) Uani 1 2 i d . . .
C1 C 0.4998(6) 0.5815(7) -0.1539(8) 0.108(3) Uani 1 2 i d . . .
H1A H 0.5678 0.5951 -0.1945 0.163 Uiso 1 2 i calc R . .
H1B H 0.4143 0.6051 -0.1929 0.163 Uiso 1 2 i calc R . .
H1C H 0.4737 0.4946 -0.1641 0.163 Uiso 1 2 i calc R . .
C2 C 0.5686(6) 0.6596(6) -0.0126(7) 0.086(2) Uani 1 2 i d . . .
H2A H 0.5991 0.7474 -0.0012 0.104 Uiso 1 2 i calc R . .
H2B H 0.4993 0.6497 0.0286 0.104 Uiso 1 2 i calc R . .
C3 C 0.7717(6) 0.6764(4) 0.1718(5) 0.0576(12) Uani 1 2 i d . . .
C4 C 0.7502(9) 0.7787(6) 0.2483(8) 0.096(2) Uani 1 2 i d . . .
H4 H 0.6767 0.8127 0.2129 0.115 Uiso 1 2 i calc R . .
C5 C 0.8332(12) 0.8320(7) 0.3746(9) 0.121(3) Uani 1 2 i d . . .
H5 H 0.8188 0.9033 0.4250 0.145 Uiso 1 2 i calc R . .
C6 C 0.9379(10) 0.7806(7) 0.4274(7) 0.107(3) Uani 1 2 i d . . .
H6 H 0.9942 0.8178 0.5146 0.129 Uiso 1 2 i calc R . .
C7 C 0.9654(7) 0.6689(5) 0.3523(4) 0.0708(16) Uani 1 2 i d . . .
C8 C 0.8747(5) 0.6182(4) 0.2174(4) 0.0502(10) Uani 1 2 i d . . .
C9 C 1.0729(7) 0.6172(6) 0.4092(4) 0.0726(15) Uani 1 2 i d . . .
H9 H 1.1280 0.6588 0.4961 0.087 Uiso 1 2 i calc R . .
C10 C 1.2244(11) 0.4802(10) 0.4228(7) 0.157(4) Uani 1 2 i d . . .
H10A H 1.3139 0.5421 0.4439 0.189 Uiso 1 2 i calc R . .
H10B H 1.2160 0.4782 0.5028 0.189 Uiso 1 2 i calc R . .
C11 C 1.2331(12) 0.3630(12) 0.3543(9) 0.180(5) Uani 1 2 i d . . .
H11 H 1.1557 0.3200 0.3744 0.216 Uiso 1 2 i calc R . .
C12 C 1.3422(12) 0.3193(13) 0.4352(14) 0.212(6) Uani 1 2 i d . . .
H12A H 1.3058 0.2314 0.4163 0.318 Uiso 1 2 i calc R . .
H12B H 1.3623 0.3641 0.5240 0.318 Uiso 1 2 i calc R . .
H12C H 1.4300 0.3339 0.4183 0.318 Uiso 1 2 i calc R . .
C13 C 1.1649(6) 0.2210(6) 0.1418(7) 0.0730(16) Uani 1 2 i d . . .
H13 H 1.2381 0.1863 0.1765 0.088 Uiso 1 2 i calc R . .
C14 C 1.0859(6) 0.1666(5) 0.0096(6) 0.0660(14) Uani 1 2 i d . . .
C15 C 1.1203(8) 0.0615(6) -0.0615(9) 0.089(2) Uani 1 2 i d . . .
H15 H 1.1977 0.0349 -0.0195 0.107 Uiso 1 2 i calc R . .
C16 C 1.0459(10) 0.0009(6) -0.1848(9) 0.108(3) Uani 1 2 i d . . .
H16 H 1.0703 -0.0681 -0.2283 0.129 Uiso 1 2 i calc R . .
C17 C 0.9315(9) 0.0394(5) -0.2497(6) 0.092(2) Uani 1 2 i d . . .
H17 H 0.8790 -0.0050 -0.3366 0.110 Uiso 1 2 i calc R . .
C18 C 0.8933(6) 0.1426(4) -0.1886(5) 0.0610(13) Uani 1 2 i d . . .
C19 C 0.9713(5) 0.2078(4) -0.0567(4) 0.0498(10) Uani 1 2 i d . . .
C20 C 0.6905(7) 0.1222(6) -0.3690(5) 0.0880(19) Uani 1 2 i d . . .
H20A H 0.6484 0.0366 -0.3796 0.106 Uiso 1 2 i calc R . .
H20B H 0.7436 0.1215 -0.4259 0.106 Uiso 1 2 i calc R . .
C21 C 0.5759(9) 0.1888(8) -0.3963(7) 0.128(3) Uani 1 2 i d . . .
H21A H 0.5179 0.1806 -0.3456 0.192 Uiso 1 2 i calc R . .
H21B H 0.5151 0.1531 -0.4857 0.192 Uiso 1 2 i calc R . .
H21C H 0.6205 0.2758 -0.3750 0.192 Uiso 1 2 i calc R . .
O6W O 0.5018(8) 0.1256(7) 0.2423(7) 0.169(3) Uani 1 2 i d . . .
O7W O 0.3835(5) 0.8699(5) 0.0711(4) 0.1009(14) Uani 1 2 i 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'
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
O3 Mn O2 92.83(12) . . ?
O3 Mn N1 173.43(16) . . ?
O2 Mn N1 91.89(17) . . ?
O3 Mn N2 92.10(17) . . ?
O2 Mn N2 172.80(16) . . ?
N1 Mn N2 82.8(2) . . ?
O3 Mn O5W 89.89(12) . . ?
O2 Mn O5W 89.76(12) . . ?
N1 Mn O5W 85.56(14) . . ?
N2 Mn O5W 85.00(14) . . ?
O3 Mn Cl 95.23(10) . . ?
O2 Mn Cl 94.36(10) . . ?
N1 Mn Cl 88.96(13) . . ?
N2 Mn Cl 90.41(13) . . ?
O5W Mn Cl 173.26(7) . . ?
C3 O1 C2 117.9(4) . . ?
C8 O2 Mn 129.9(3) . . ?
C19 O3 Mn 129.2(3) . . ?
C18 O4 C20 116.3(4) . . ?
Mn O5W H5WA 109.6(2) . . ?
Mn O5W H5WB 116.8(3) . . ?
H5WA O5W H5WB 104.6(3) . . ?
C9 N1 C10 120.5(5) . . ?
C9 N1 Mn 126.0(4) . . ?
C10 N1 Mn 113.5(5) . . ?
C13 N2 C11 121.5(5) . . ?
C13 N2 Mn 125.5(4) . . ?
C11 N2 Mn 112.9(5) . . ?
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 107.6(4) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C8 122.9(6) . . ?
C4 C3 O1 124.4(5) . . ?
C8 C3 O1 112.7(4) . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 122.4(7) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C9 C7 C8 123.5(5) . . ?
C9 C7 C6 121.3(6) . . ?
C8 C7 C6 115.2(6) . . ?
O2 C8 C3 119.5(4) . . ?
O2 C8 C7 121.9(4) . . ?
C3 C8 C7 118.6(4) . . ?
N1 C9 C7 126.3(4) . . ?
N1 C9 H9 116.8 . . ?
C7 C9 H9 116.8 . . ?
C11 C10 N1 113.8(6) . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 N2 115.5(6) . . ?
C10 C11 C12 111.6(9) . . ?
N2 C11 C12 132.7(11) . . ?
C10 C11 H11 91.6 . . ?
N2 C11 H11 91.6 . . ?
C12 C11 H11 91.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 126.1(4) . . ?
N2 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
C13 C14 C19 123.6(5) . . ?
C13 C14 C15 118.3(5) . . ?
C19 C14 C15 118.0(6) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.5(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O4 C18 C17 127.7(5) . . ?
O4 C18 C19 113.3(4) . . ?
C17 C18 C19 118.9(5) . . ?
O3 C19 C18 117.3(4) . . ?
O3 C19 C14 123.4(4) . . ?
C18 C19 C14 119.3(4) . . ?
O4 C20 C21 104.7(5) . . ?
O4 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
O4 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 O3 1.865(3) . ?
Mn O2 1.874(3) . ?
Mn N1 1.978(4) . ?
Mn N2 1.984(4) . ?
Mn O5W 2.332(3) . ?
Mn Cl 2.5990(14) . ?
O1 C3 1.377(6) . ?
O1 C2 1.428(5) . ?
O2 C8 1.319(5) . ?
O3 C19 1.336(5) . ?
O4 C18 1.371(6) . ?
O4 C20 1.409(6) . ?
O5W H5WA 0.830(3) . ?
O5W H5WB 0.810(3) . ?
N1 C9 1.272(7) . ?
N1 C10 1.451(9) . ?
N2 C13 1.288(7) . ?
N2 C11 1.434(9) . ?
C1 C2 1.511(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.360(7) . ?
C3 C8 1.373(6) . ?
C4 C5 1.351(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(9) . ?
C6 H6 0.9300 . ?
C7 C9 1.395(8) . ?
C7 C8 1.446(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.467(11) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.398(8) . ?
C13 H13 0.9300 . ?
C14 C19 1.408(7) . ?
C14 C15 1.423(8) . ?
C15 C16 1.316(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(7) . ?
C20 C21 1.487(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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 0.810(3) 2.265(3) 2.997(4) 150.4(2) 2_765
O5W H5WB O2 0.810(3) 2.250(3) 2.922(4) 140.5(2) 2_765
O5W H5WA O3 0.830(3) 2.256(3) 2.967(4) 143.9(2) 2_765
O5W H5WA O4 0.830(3) 2.322(3) 3.052(5) 147.0(2) 2_765
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 177.4(4) . . . . ?
N1 Mn O2 C8 -7.2(4) . . . . ?
N2 Mn O2 C8 -49.4(13) . . . . ?
O5W Mn O2 C8 -92.7(4) . . . . ?
Cl Mn O2 C8 81.9(4) . . . . ?
O2 Mn O3 C19 173.6(3) . . . . ?
N1 Mn O3 C19 37.8(14) . . . . ?
N2 Mn O3 C19 -1.1(4) . . . . ?
O5W Mn O3 C19 83.9(3) . . . . ?
Cl Mn O3 C19 -91.7(3) . . . . ?
O3 Mn N1 C9 140.5(12) . . . . ?
O2 Mn N1 C9 4.6(5) . . . . ?
N2 Mn N1 C9 179.7(5) . . . . ?
O5W Mn N1 C9 94.2(5) . . . . ?
Cl Mn N1 C9 -89.8(5) . . . . ?
O3 Mn N1 C10 -36.5(15) . . . . ?
O2 Mn N1 C10 -172.4(6) . . . . ?
N2 Mn N1 C10 2.8(6) . . . . ?
O5W Mn N1 C10 -82.7(6) . . . . ?
Cl Mn N1 C10 93.3(6) . . . . ?
O3 Mn N2 C13 2.7(4) . . . . ?
O2 Mn N2 C13 -130.5(11) . . . . ?
N1 Mn N2 C13 -173.1(5) . . . . ?
O5W Mn N2 C13 -87.0(4) . . . . ?
Cl Mn N2 C13 98.0(4) . . . . ?
O3 Mn N2 C11 -179.4(7) . . . . ?
O2 Mn N2 C11 47.4(14) . . . . ?
N1 Mn N2 C11 4.8(7) . . . . ?
O5W Mn N2 C11 90.9(7) . . . . ?
Cl Mn N2 C11 -84.1(7) . . . . ?
C3 O1 C2 C1 179.9(4) . . . . ?
C2 O1 C3 C4 -6.1(7) . . . . ?
C2 O1 C3 C8 172.0(4) . . . . ?
C8 C3 C4 C5 2.2(9) . . . . ?
O1 C3 C4 C5 -179.9(6) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C4 C5 C6 C7 0.3(11) . . . . ?
C5 C6 C7 C9 -179.4(6) . . . . ?
C5 C6 C7 C8 0.9(9) . . . . ?
Mn O2 C8 C3 -173.6(3) . . . . ?
Mn O2 C8 C7 6.0(6) . . . . ?
C4 C3 C8 O2 178.8(5) . . . . ?
O1 C3 C8 O2 0.6(6) . . . . ?
C4 C3 C8 C7 -0.8(7) . . . . ?
O1 C3 C8 C7 -179.0(4) . . . . ?
C9 C7 C8 O2 0.1(7) . . . . ?
C6 C7 C8 O2 179.7(4) . . . . ?
C9 C7 C8 C3 179.7(5) . . . . ?
C6 C7 C8 C3 -0.7(6) . . . . ?
C10 N1 C9 C7 175.8(7) . . . . ?
Mn N1 C9 C7 -1.0(8) . . . . ?
C8 C7 C9 N1 -2.5(9) . . . . ?
C6 C7 C9 N1 177.9(5) . . . . ?
C9 N1 C10 C11 172.8(9) . . . . ?
Mn N1 C10 C11 -10.1(12) . . . . ?
N1 C10 C11 N2 14.3(16) . . . . ?
N1 C10 C11 C12 -170.7(9) . . . . ?
C13 N2 C11 C10 166.0(9) . . . . ?
Mn N2 C11 C10 -11.9(14) . . . . ?
C13 N2 C11 C12 -7.6(18) . . . . ?
Mn N2 C11 C12 174.4(12) . . . . ?
C11 N2 C13 C14 179.9(8) . . . . ?
Mn N2 C13 C14 -2.3(8) . . . . ?
N2 C13 C14 C19 -0.5(8) . . . . ?
N2 C13 C14 C15 -178.7(5) . . . . ?
C13 C14 C15 C16 176.2(6) . . . . ?
C19 C14 C15 C16 -2.0(8) . . . . ?
C14 C15 C16 C17 0.8(10) . . . . ?
C15 C16 C17 C18 0.9(10) . . . . ?
C20 O4 C18 C17 4.7(7) . . . . ?
C20 O4 C18 C19 -173.7(4) . . . . ?
C16 C17 C18 O4 -179.5(5) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
Mn O3 C19 C18 177.9(3) . . . . ?
Mn O3 C19 C14 -1.0(6) . . . . ?
O4 C18 C19 O3 -0.5(6) . . . . ?
C17 C18 C19 O3 -179.0(4) . . . . ?
O4 C18 C19 C14 178.5(4) . . . . ?
C17 C18 C19 C14 0.0(7) . . . . ?
C13 C14 C19 O3 2.3(7) . . . . ?
C15 C14 C19 O3 -179.5(4) . . . . ?
C13 C14 C19 C18 -176.6(4) . . . . ?
C15 C14 C19 C18 1.6(6) . . . . ?
C18 O4 C20 C21 175.6(5) . . . . ?
