#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:10:52 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240440.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_7240440
loop_
_publ_author_name
'Rayati, Saeed'
'Khodaei, Elham'
'Nafarieh, Parinaz'
'Jafarian, Majid'
'Elmi, Bahareh'
'Wojtczak, Andrzej'
_publ_section_title
;
 A manganese(iii) Schiff base complex immobilized on silica-coated
 magnetic nanoparticles showing enhanced electrochemical catalytic
 performance toward sulfide and alkene oxidation
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              17026
_journal_page_last               17036
_journal_paper_doi               10.1039/D0RA02728F
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C23 H27 Mn N2 O6'
_chemical_formula_sum            'C23 H27 Mn N2 O6'
_chemical_formula_weight         482.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.859(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1400(9)
_cell_length_b                   12.8784(12)
_cell_length_c                   19.5628(19)
_cell_measurement_reflns_used    6094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8450
_cell_measurement_theta_min      2.6110
_cell_volume                     2290.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS 2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.656
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 - MeOH'
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.411
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+0.6899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4172
_reflns_number_total             5222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra02728f2.cif
_cod_data_source_block           e1375a
_cod_depositor_comments          'Adding full bibliography for 7240440.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240440
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.915
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_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_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 0.42757(3) 0.01052(2) 0.33445(2) 0.02924(10) Uani 1 1 d . . . . .
O1 O 0.39352(16) 0.14061(10) 0.37136(7) 0.0368(3) Uani 1 1 d . . . . .
C1 C 0.2791(2) 0.16187(15) 0.40482(10) 0.0305(4) Uani 1 1 d . . . . .
C2 C 0.2186(2) 0.26354(16) 0.39844(11) 0.0371(5) Uani 1 1 d . . . . .
C3 C 0.1048(3) 0.29138(18) 0.43495(13) 0.0489(6) Uani 1 1 d . . . . .
H3A H 0.063422 0.357144 0.428928 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0501(3) 0.22269(19) 0.48088(14) 0.0542(7) Uani 1 1 d . . . . .
H4A H -0.025888 0.243101 0.506120 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1083(3) 0.12479(18) 0.48895(12) 0.0440(5) Uani 1 1 d . . . . .
H5A H 0.072899 0.079717 0.520567 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2203(2) 0.09179(15) 0.45023(10) 0.0323(4) Uani 1 1 d . . . . .
C7 C 0.2802(2) -0.01138(15) 0.46284(10) 0.0323(4) Uani 1 1 d . . . . .
H7A H 0.252363 -0.046584 0.500956 0.039 Uiso 1 1 calc R U . . .
N1 N 0.36751(18) -0.05830(12) 0.42651(8) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.4313(2) -0.15739(16) 0.45211(11) 0.0365(5) Uani 1 1 d . . . . .
H8A H 0.375933 -0.182366 0.488519 0.044 Uiso 1 1 calc R U . . .
H8B H 0.531435 -0.145025 0.471975 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4333(2) -0.24250(15) 0.39747(10) 0.0326(4) Uani 1 1 d . . . . .
C10 C 0.5278(2) -0.21044(16) 0.34033(11) 0.0367(5) Uani 1 1 d . . . . .
H10A H 0.622158 -0.185553 0.361201 0.044 Uiso 1 1 calc R U . . .
H10B H 0.545835 -0.271089 0.313002 0.044 Uiso 1 1 calc R U . . .
N2 N 0.45948(18) -0.12911(12) 0.29470(9) 0.0314(4) Uani 1 1 d . . . . .
C11 C 0.4239(2) -0.15065(16) 0.23060(11) 0.0377(5) Uani 1 1 d . . . . .
H11A H 0.457525 -0.213319 0.214492 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3366(2) -0.08594(17) 0.18178(11) 0.0367(5) Uani 1 1 d . . . . .
C13 C 0.3252(3) -0.11257(19) 0.11150(12) 0.0472(6) Uani 1 1 d . . . . .
H13A H 0.381234 -0.166957 0.096874 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2321(3) -0.0589(2) 0.06438(12) 0.0529(7) Uani 1 1 d . . . . .
H14A H 0.227563 -0.075266 0.017906 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1451(3) 0.0196(2) 0.08669(12) 0.0497(6) Uani 1 1 d . . . . .
H15A H 0.081162 0.054986 0.054761 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1509(2) 0.04642(19) 0.15496(12) 0.0412(5) Uani 1 1 d . . . . .
C17 C 0.2499(2) -0.00431(16) 0.20481(11) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.25426(16) 0.02226(12) 0.27019(8) 0.0410(4) Uani 1 1 d . . . . .
O3 O 0.28340(19) 0.32674(11) 0.35456(9) 0.0504(4) Uani 1 1 d . . . . .
C18 C 0.2355(4) 0.4315(2) 0.34953(19) 0.0856(11) Uani 1 1 d . . . . .
H18A H 0.289071 0.467773 0.317186 0.103 Uiso 1 1 calc R U . . .
H18B H 0.132292 0.433510 0.334269 0.103 Uiso 1 1 calc R U . . .
H18C H 0.252613 0.464188 0.393735 0.103 Uiso 1 1 calc R U . . .
C19 C 0.2773(2) -0.26956(17) 0.36733(12) 0.0425(5) Uani 1 1 d . . . . .
H19A H 0.281055 -0.322917 0.333281 0.051 Uiso 1 1 calc R U . . .
H19B H 0.221908 -0.293902 0.403269 0.051 Uiso 1 1 calc R U . . .
H19C H 0.230855 -0.208898 0.346485 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5102(3) -0.33736(18) 0.43270(13) 0.0501(6) Uani 1 1 d . . . . .
H20A H 0.607892 -0.318501 0.451218 0.060 Uiso 1 1 calc R U . . .
H20B H 0.455538 -0.360702 0.469166 0.060 Uiso 1 1 calc R U . . .
H20C H 0.515170 -0.392113 0.399719 0.060 Uiso 1 1 calc R U . . .
O4 O 0.05149(17) 0.11786(14) 0.17395(9) 0.0533(4) Uani 1 1 d . . . . .
C21 C 0.1091(3) 0.2102(2) 0.20505(17) 0.0661(8) Uani 1 1 d . . . . .
H21A H 0.029697 0.253968 0.216025 0.079 Uiso 1 1 calc R U . . .
H21B H 0.170437 0.193496 0.246364 0.079 Uiso 1 1 calc R U . . .
H21C H 0.166241 0.245992 0.173889 0.079 Uiso 1 1 calc R U . . .
O5 O 0.65256(17) 0.01302(12) 0.37333(8) 0.0430(4) Uani 1 1 d . . . . .
O6 O 0.59992(18) 0.08157(12) 0.27152(8) 0.0455(4) Uani 1 1 d . . . . .
C22 C 0.6930(2) 0.06002(18) 0.32121(12) 0.0406(5) Uani 1 1 d . . . . .
C23 C 0.8509(3) 0.0888(3) 0.32108(16) 0.0799(10) Uani 1 1 d . . . . .
H23A H 0.904604 0.066023 0.363126 0.096 Uiso 1 1 calc R U . . .
H23B H 0.890337 0.056136 0.282850 0.096 Uiso 1 1 calc R U . . .
H23C H 0.859342 0.162823 0.317169 0.096 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 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'
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
O1 Mn1 O2 91.36(7) . . ?
O1 Mn1 N2 178.81(7) . . ?
O2 Mn1 N2 87.67(7) . . ?
O1 Mn1 O5 92.39(6) . . ?
O2 Mn1 O5 159.56(6) . . ?
N2 Mn1 O5 88.76(6) . . ?
O1 Mn1 N1 88.79(6) . . ?
O2 Mn1 N1 108.61(7) . . ?
N2 Mn1 N1 90.86(6) . . ?
O5 Mn1 N1 91.56(6) . . ?
O1 Mn1 O6 90.02(6) . . ?
O2 Mn1 O6 100.55(6) . . ?
N2 Mn1 O6 90.84(6) . . ?
O5 Mn1 O6 59.37(6) . . ?
N1 Mn1 O6 150.84(6) . . ?
O1 Mn1 C22 90.74(7) . . ?
O2 Mn1 C22 130.00(7) . . ?
N2 Mn1 C22 90.42(7) . . ?
O5 Mn1 C22 29.90(6) . . ?
N1 Mn1 C22 121.38(7) . . ?
O6 Mn1 C22 29.49(6) . . ?
C1 O1 Mn1 123.49(12) . . ?
O1 C1 C6 123.54(18) . . ?
O1 C1 C2 117.95(18) . . ?
C6 C1 C2 118.35(18) . . ?
O3 C2 C3 125.1(2) . . ?
O3 C2 C1 114.59(18) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 119.54(19) . . ?
C5 C6 C7 118.09(19) . . ?
C1 C6 C7 122.16(18) . . ?
N1 C7 C6 125.98(19) . . ?
N1 C7 H7A 117.0 . . ?
C6 C7 H7A 117.0 . . ?
C7 N1 C8 118.12(17) . . ?
C7 N1 Mn1 120.31(14) . . ?
C8 N1 Mn1 121.47(13) . . ?
N1 C8 C9 114.57(16) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C19 C9 C8 110.84(17) . . ?
C19 C9 C20 110.98(18) . . ?
C8 C9 C20 107.04(17) . . ?
C19 C9 C10 110.64(18) . . ?
C8 C9 C10 111.26(17) . . ?
C20 C9 C10 105.92(17) . . ?
N2 C10 C9 113.35(16) . . ?
N2 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 N2 C10 118.96(17) . . ?
C11 N2 Mn1 122.67(14) . . ?
C10 N2 Mn1 118.37(13) . . ?
N2 C11 C12 125.77(19) . . ?
N2 C11 H11A 117.1 . . ?
C12 C11 H11A 117.1 . . ?
C13 C12 C17 120.1(2) . . ?
C13 C12 C11 119.0(2) . . ?
C17 C12 C11 120.44(19) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
O4 C16 C15 118.1(2) . . ?
O4 C16 C17 121.1(2) . . ?
C15 C16 C17 120.7(2) . . ?
O2 C17 C12 122.51(19) . . ?
O2 C17 C16 120.02(19) . . ?
C12 C17 C16 117.41(19) . . ?
C17 O2 Mn1 123.62(13) . . ?
C2 O3 C18 117.47(19) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 O4 C21 116.97(18) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O5 Mn1 94.03(14) . . ?
C22 O6 Mn1 86.82(13) . . ?
O6 C22 O5 119.7(2) . . ?
O6 C22 C23 121.6(2) . . ?
O5 C22 C23 118.7(2) . . ?
O6 C22 Mn1 63.69(12) . . ?
O5 C22 Mn1 56.07(11) . . ?
C23 C22 Mn1 174.29(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Mn1 O1 1.8630(14) . ?
Mn1 O2 1.9251(15) . ?
Mn1 N2 1.9925(16) . ?
Mn1 O5 2.1188(16) . ?
Mn1 N1 2.1289(17) . ?
Mn1 O6 2.2870(16) . ?
Mn1 C22 2.547(2) . ?
O1 C1 1.318(2) . ?
C1 C6 1.411(3) . ?
C1 C2 1.422(3) . ?
C2 O3 1.361(3) . ?
C2 C3 1.369(3) . ?
C3 C4 1.390(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.449(3) . ?
C7 N1 1.274(3) . ?
C7 H7A 0.9300 . ?
N1 C8 1.470(2) . ?
C8 C9 1.532(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C19 1.527(3) . ?
C9 C20 1.537(3) . ?
C9 C10 1.538(3) . ?
C10 N2 1.473(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N2 C11 1.293(3) . ?
C11 C12 1.445(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.411(3) . ?
C12 C17 1.417(3) . ?
C13 C14 1.375(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(3) . ?
C15 H15A 0.9300 . ?
C16 O4 1.371(3) . ?
C16 C17 1.420(3) . ?
C17 O2 1.320(3) . ?
O3 C18 1.419(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O4 C21 1.413(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O5 C22 1.273(3) . ?
O6 C22 1.256(3) . ?
C22 C23 1.490(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
_geom_hbond_publ_flag
C7 H7A O5 0.93 2.56 3.201(2) 126.4 3_656 yes
C10 H10A O5 0.97 2.58 3.138(3) 116.7 . yes
C18 H18A O6 0.96 2.56 3.512(3) 171.8 2_655 yes
C21 H21B O2 0.96 2.37 2.983(3) 121.7 . yes
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
O2 Mn1 O1 C1 65.41(16) . . . . ?
O5 Mn1 O1 C1 -134.69(15) . . . . ?
N1 Mn1 O1 C1 -43.17(15) . . . . ?
O6 Mn1 O1 C1 165.97(15) . . . . ?
C22 Mn1 O1 C1 -164.55(16) . . . . ?
Mn1 O1 C1 C6 38.2(3) . . . . ?
Mn1 O1 C1 C2 -146.50(15) . . . . ?
O1 C1 C2 O3 3.3(3) . . . . ?
C6 C1 C2 O3 178.86(18) . . . . ?
O1 C1 C2 C3 -176.5(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
O3 C2 C3 C4 -177.1(2) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C1 3.2(3) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
O1 C1 C6 C5 173.39(19) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
O1 C1 C6 C7 -1.2(3) . . . . ?
C2 C1 C6 C7 -176.55(19) . . . . ?
C5 C6 C7 N1 170.1(2) . . . . ?
C1 C6 C7 N1 -15.2(3) . . . . ?
C6 C7 N1 C8 172.47(19) . . . . ?
C6 C7 N1 Mn1 -4.0(3) . . . . ?
C7 N1 C8 C9 136.83(19) . . . . ?
Mn1 N1 C8 C9 -46.7(2) . . . . ?
N1 C8 C9 C19 -61.6(2) . . . . ?
N1 C8 C9 C20 177.22(18) . . . . ?
N1 C8 C9 C10 61.9(2) . . . . ?
C19 C9 C10 N2 51.7(2) . . . . ?
C8 C9 C10 N2 -72.0(2) . . . . ?
C20 C9 C10 N2 172.00(18) . . . . ?
C9 C10 N2 C11 -115.9(2) . . . . ?
C9 C10 N2 Mn1 64.7(2) . . . . ?
C10 N2 C11 C12 169.89(19) . . . . ?
Mn1 N2 C11 C12 -10.8(3) . . . . ?
N2 C11 C12 C13 170.7(2) . . . . ?
N2 C11 C12 C17 -16.6(3) . . . . ?
C17 C12 C13 C14 1.0(3) . . . . ?
C11 C12 C13 C14 173.7(2) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 O4 -173.8(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C13 C12 C17 O2 178.6(2) . . . . ?
C11 C12 C17 O2 6.0(3) . . . . ?
C13 C12 C17 C16 1.4(3) . . . . ?
C11 C12 C17 C16 -171.17(19) . . . . ?
O4 C16 C17 O2 -4.8(3) . . . . ?
C15 C16 C17 O2 -180.0(2) . . . . ?
O4 C16 C17 C12 172.5(2) . . . . ?
C15 C16 C17 C12 -2.7(3) . . . . ?
C12 C17 O2 Mn1 31.7(3) . . . . ?
C16 C17 O2 Mn1 -151.18(15) . . . . ?
C3 C2 O3 C18 4.2(4) . . . . ?
C1 C2 O3 C18 -175.6(3) . . . . ?
C15 C16 O4 C21 -119.9(3) . . . . ?
C17 C16 O4 C21 64.7(3) . . . . ?
Mn1 O6 C22 O5 2.1(2) . . . . ?
Mn1 O6 C22 C23 -177.5(2) . . . . ?
Mn1 O5 C22 O6 -2.3(2) . . . . ?
Mn1 O5 C22 C23 177.3(2) . . . . ?
