#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/66/2226628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226628
loop_
_publ_author_name
'Chard, Elliott'
'Dawe, Louise N.'
'Kozak, Christopher M.'
_publ_section_title
;
 Acetatoaqua{4,4',6,6'-tetra-tert-butyl-2,2'-[(2-pyridylmethyl)iminodimethylene]diphenolato}manganese(III)
 ethanol solvate
;
_journal_coeditor_code           PV2284
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m771
_journal_paper_doi               10.1107/S1600536810021288
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C36 H50 N2 O2) (C2 H3 O2) (H2 O)], C2 H6 O'
_chemical_formula_moiety         'C38 H55 Mn N2 O5, C2 H6 O'
_chemical_formula_sum            'C40 H61 Mn N2 O6'
_chemical_formula_weight         720.87
_chemical_name_common            Compound1
_chemical_name_systematic
;
Acetatoaqua{4,4',6,6'-tetra-tert-butyl-2,2'-[(2-
pyridylmethyl)iminodimethylene]diphenolato}manganese(III) ethanol solvate
;
_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                 118.798(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.505(3)
_cell_length_b                   10.8310(16)
_cell_length_c                   26.512(5)
_cell_measurement_reflns_used    15117
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.6497
_cell_measurement_theta_min      1.9850
_cell_volume                     4153.3(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2005)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44205
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2000)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0501
_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)+(0.0690P)²+2.8924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                8248
_reflns_number_total             8589
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2284.cif
_cod_data_source_block           I
_cod_original_cell_volume        4153.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226628
_cod_database_fobs_code          2226628
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.569186(18) 0.22108(3) 0.887302(11) 0.02241(10) Uani d . 1 . .
O O1 0.44186(9) 0.23550(13) 0.85424(7) 0.0321(3) Uani d . 1 . .
O O2 0.69749(9) 0.20020(12) 0.91944(6) 0.0268(3) Uani d . 1 . .
O O3 0.55745(10) 0.04484(13) 0.90481(6) 0.0328(3) Uani d . 1 . .
O O4 0.57756(14) -0.05365(15) 0.83781(8) 0.0495(4) Uani d . 1 . .
O O5 0.55651(10) 0.18014(14) 0.80084(6) 0.0334(3) Uani d . 1 . .
H H41A 0.4974 0.1796 0.7701 0.041 Uiso d . 1 . .
H H41B 0.5646 0.0956 0.8061 0.041 Uiso d . 1 . .
O O6 0.60773(12) 0.72486(15) 0.80117(7) 0.0424(4) Uani d . 1 . .
H H42 0.6016 0.8027 0.8123 0.051 Uiso d . 1 . .
N N1 0.57820(10) 0.41364(14) 0.88018(6) 0.0243(3) Uani d . 1 . .
N N2 0.58705(12) 0.28484(16) 0.97301(7) 0.0288(4) Uani d . 1 . .
C C1 0.38156(13) 0.32682(18) 0.82789(8) 0.0271(4) Uani d . 1 . .
C C2 0.28873(14) 0.31164(19) 0.81628(9) 0.0325(4) Uani d . 1 . .
C C3 0.25997(16) 0.1931(2) 0.83644(12) 0.0440(6) Uani d . 1 . .
C C4 0.3141(2) 0.1835(3) 0.90203(13) 0.0579(7) Uani d . 1 . .
H H4A 0.3029 0.2574 0.9191 0.070 Uiso calc R 1 . .
H H4B 0.3802 0.1767 0.9145 0.070 Uiso calc R 1 . .
H H4C 0.2937 0.1102 0.9146 0.070 Uiso calc R 1 . .
C C5 0.2776(2) 0.0777(2) 0.80967(15) 0.0582(7) Uani d . 1 . .
H H5A 0.2429 0.0839 0.7676 0.070 Uiso calc R 1 . .
H H5B 0.2574 0.0042 0.8222 0.070 Uiso calc R 1 . .
H H5C 0.3438 0.0711 0.8221 0.070 Uiso calc R 1 . .
C C6 0.15607(19) 0.1929(3) 0.81807(17) 0.0650(9) Uani d . 1 . .
H H6A 0.1413 0.2656 0.8341 0.078 Uiso calc R 1 . .
H H6B 0.1409 0.1179 0.8325 0.078 Uiso calc R 1 . .
H H6C 0.1200 0.1949 0.7760 0.078 Uiso calc R 1 . .
C C7 0.22611(14) 0.4063(2) 0.78625(9) 0.0342(4) Uani d . 1 . .
H H7 0.1636 0.3966 0.7778 0.041 Uiso calc R 1 . .
C C8 0.25052(14) 0.5142(2) 0.76797(8) 0.0327(4) Uani d . 1 . .
C C9 0.18036(15) 0.6155(2) 0.73282(9) 0.0392(5) Uani d . 1 . .
C C10 0.08308(18) 0.5871(3) 0.72413(12) 0.0579(7) Uani d . 1 . .
H H10A 0.0626 0.5065 0.7054 0.070 Uiso calc R 1 . .
H H10B 0.0399 0.6511 0.6999 0.070 Uiso calc R 1 . .
H H10C 0.0848 0.5856 0.7616 0.070 Uiso calc R 1 . .
C C11 0.17281(18) 0.6194(3) 0.67266(11) 0.0511(6) Uani d . 1 . .
H H11A 0.1527 0.5385 0.6542 0.061 Uiso calc R 1 . .
H H11B 0.2333 0.6397 0.6763 0.061 Uiso calc R 1 . .
H H11C 0.1276 0.6823 0.6492 0.061 Uiso calc R 1 . .
C C12 0.2115(2) 0.7395(3) 0.76157(14) 0.0730(11) Uani d . 1 . .
H H12A 0.2734 0.7578 0.7672 0.088 Uiso calc R 1 . .
H H12B 0.2130 0.7380 0.7990 0.088 Uiso calc R 1 . .
H H12C 0.1682 0.8034 0.7372 0.088 Uiso calc R 1 . .
C C13 0.34281(14) 0.52737(19) 0.78144(8) 0.0299(4) Uani d . 1 . .
H H13 0.3617 0.6006 0.7703 0.036 Uiso calc R 1 . .
C C14 0.40805(13) 0.43584(18) 0.81089(8) 0.0264(4) Uani d . 1 . .
C C15 0.50525(12) 0.45405(18) 0.82128(8) 0.0269(4) Uani d . 1 . .
H H15A 0.5145 0.5426 0.8162 0.032 Uiso calc R 1 . .
H H15B 0.5132 0.4071 0.7919 0.032 Uiso calc R 1 . .
C C16 0.56725(14) 0.48099(18) 0.92526(8) 0.0294(4) Uani d . 1 . .
H H16A 0.5015 0.5040 0.9098 0.035 Uiso calc R 1 . .
H H16B 0.6038 0.5582 0.9348 0.035 Uiso calc R 1 . .
C C17 0.59771(13) 0.40683(19) 0.97957(8) 0.0295(4) Uani d . 1 . .
C C18 0.62907(16) 0.4634(2) 1.03279(9) 0.0414(5) Uani d . 1 . .
H H18 0.6371 0.5504 1.0367 0.050 Uiso calc R 1 . .
C C19 0.64830(17) 0.3901(3) 1.08012(10) 0.0478(6) Uani d . 1 . .
H H19 0.6702 0.4262 1.1171 0.057 Uiso calc R 1 . .
C C20 0.63538(17) 0.2641(3) 1.07310(10) 0.0449(6) Uani d . 1 . .
H H20 0.6471 0.2125 1.1049 0.054 Uiso calc R 1 . .
C C21 0.60499(16) 0.2145(2) 1.01892(9) 0.0367(5) Uani d . 1 . .
H H21 0.5965 0.1277 1.0140 0.044 Uiso calc R 1 . .
C C22 0.67118(13) 0.44181(19) 0.88544(9) 0.0308(4) Uani d . 1 . .
H H22A 0.6774 0.3970 0.8549 0.037 Uiso calc R 1 . .
H H22B 0.6751 0.5313 0.8794 0.037 Uiso calc R 1 . .
C C23 0.74940(13) 0.40598(19) 0.94303(8) 0.0289(4) Uani d . 1 . .
C C24 0.80855(14) 0.4939(2) 0.98171(9) 0.0339(4) Uani d . 1 . .
H H24 0.7978 0.5791 0.9723 0.041 Uiso calc R 1 . .
C C25 0.88294(14) 0.4583(2) 1.03370(9) 0.0345(4) Uani d . 1 . .
C C26 0.94866(16) 0.5507(2) 1.07875(11) 0.0437(5) Uani d . 1 . .
C C27 0.9188(2) 0.6838(3) 1.06142(15) 0.0642(8) Uani d . 1 . .
H H27A 0.8558 0.6952 1.0554 0.077 Uiso calc R 1 . .
H H27B 0.9201 0.7025 1.0257 0.077 Uiso calc R 1 . .
H H27C 0.9610 0.7393 1.0920 0.077 Uiso calc R 1 . .
C C28 1.04710(18) 0.5335(3) 1.08810(15) 0.0664(9) Uani d . 1 . .
H H28A 1.0666 0.4478 1.0992 0.080 Uiso calc R 1 . .
H H28B 1.0892 0.5891 1.1187 0.080 Uiso calc R 1 . .
H H28C 1.0484 0.5527 1.0524 0.080 Uiso calc R 1 . .
C C29 0.9485(2) 0.5255(3) 1.13607(13) 0.0650(8) Uani d . 1 . .
H H29A 0.9677 0.4401 1.1481 0.078 Uiso calc R 1 . .
H H29B 0.8861 0.5384 1.1308 0.078 Uiso calc R 1 . .
H H29C 0.9916 0.5821 1.1657 0.078 Uiso calc R 1 . .
C C30 0.89708(13) 0.3316(2) 1.04407(9) 0.0328(4) Uani d . 1 . .
H H30 0.9497 0.3061 1.0786 0.039 Uiso calc R 1 . .
C C31 0.83970(13) 0.24007(19) 1.00753(8) 0.0283(4) Uani d . 1 . .
C C32 0.86199(14) 0.1024(2) 1.02091(9) 0.0322(4) Uani d . 1 . .
C C33 0.95429(16) 0.0820(2) 1.07562(10) 0.0445(5) Uani d . 1 . .
H H33A 0.9521 0.1204 1.1084 0.053 Uiso calc R 1 . .
H H33B 1.0043 0.1193 1.0708 0.053 Uiso calc R 1 . .
H H33C 0.9656 -0.0068 1.0826 0.053 Uiso calc R 1 . .
C C34 0.78670(16) 0.0385(2) 1.02959(11) 0.0430(5) Uani d . 1 . .
H H34A 0.7825 0.0778 1.0615 0.052 Uiso calc R 1 . .
H H34B 0.8024 -0.0490 1.0384 0.052 Uiso calc R 1 . .
H H34C 0.7272 0.0457 0.9943 0.052 Uiso calc R 1 . .
C C35 0.86841(16) 0.0416(2) 0.97090(10) 0.0406(5) Uani d . 1 . .
H H35A 0.8100 0.0534 0.9352 0.049 Uiso calc R 1 . .
H H35B 0.8803 -0.0470 0.9785 0.049 Uiso calc R 1 . .
H H35C 0.9190 0.0793 0.9669 0.049 Uiso calc R 1 . .
C C36 0.76088(13) 0.27986(18) 0.95627(8) 0.0259(4) Uani d . 1 . .
C C37 0.56916(15) -0.0520(2) 0.88233(10) 0.0367(5) Uani d . 1 . .
C C38 0.5741(3) -0.1711(2) 0.91295(15) 0.0637(8) Uani d . 1 . .
H H38A 0.5273 -0.2285 0.8861 0.076 Uiso calc R 1 . .
H H38B 0.5628 -0.1547 0.9454 0.076 Uiso calc R 1 . .
H H38C 0.6356 -0.2077 0.9273 0.076 Uiso calc R 1 . .
C C39 0.6996(2) 0.7183(3) 0.81098(13) 0.0624(8) Uani d . 1 . .
H H39A 0.7033 0.7619 0.7793 0.075 Uiso calc R 1 . .
H H39B 0.7155 0.6307 0.8097 0.075 Uiso calc R 1 . .
C C40 0.7703(3) 0.7727(4) 0.86721(17) 0.0810(11) Uani d . 1 . .
H H40A 0.8319 0.7648 0.8707 0.097 Uiso calc R 1 . .
H H40B 0.7687 0.7287 0.8990 0.097 Uiso calc R 1 . .
H H40C 0.7563 0.8602 0.8686 0.097 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 O2 . . 177.70(6) ?
O1 Mn1 O3 . . 88.60(6) ?
O2 Mn1 O3 . . 89.65(6) ?
O1 Mn1 N1 . . 89.26(6) ?
O2 Mn1 N1 . . 92.70(6) ?
O3 Mn1 N1 . . 170.77(6) ?
O1 Mn1 O5 . . 90.40(6) ?
O2 Mn1 O5 . . 88.25(6) ?
O3 Mn1 O5 . . 94.41(6) ?
N1 Mn1 O5 . . 94.59(6) ?
O1 Mn1 N2 . . 91.08(7) ?
O2 Mn1 N2 . . 90.47(6) ?
O3 Mn1 N2 . . 92.22(6) ?
N1 Mn1 N2 . . 78.84(6) ?
O5 Mn1 N2 . . 173.24(6) ?
C1 O1 Mn1 . . 134.32(13) ?
C36 O2 Mn1 . . 124.42(12) ?
C37 O3 Mn1 . . 128.95(14) ?
Mn1 O5 H41A . . 116.2 ?
Mn1 O5 H41B . . 96.1 ?
H41A O5 H41B . . 98.1 ?
C39 O6 H42 . . 105.3 ?
C16 N1 C22 . . 109.90(15) ?
C16 N1 C15 . . 110.22(14) ?
C22 N1 C15 . . 107.91(14) ?
C16 N1 Mn1 . . 111.93(12) ?
C22 N1 Mn1 . . 107.80(11) ?
C15 N1 Mn1 . . 108.97(11) ?
C17 N2 C21 . . 119.11(19) ?
C17 N2 Mn1 . . 112.33(13) ?
C21 N2 Mn1 . . 127.22(15) ?
O1 C1 C14 . . 121.37(17) ?
O1 C1 C2 . . 118.80(18) ?
C14 C1 C2 . . 119.83(18) ?
C7 C2 C1 . . 117.6(2) ?
C7 C2 C3 . . 122.53(19) ?
C1 C2 C3 . . 119.92(19) ?
C4 C3 C5 . . 109.5(2) ?
C4 C3 C6 . . 108.1(2) ?
C5 C3 C6 . . 106.4(2) ?
C4 C3 C2 . . 109.9(2) ?
C5 C3 C2 . . 111.0(2) ?
C6 C3 C2 . . 111.8(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C2 . . 123.54(19) ?
C8 C7 H7 . . 118.2 ?
C2 C7 H7 . . 118.2 ?
C13 C8 C7 . . 117.34(18) ?
C13 C8 C9 . . 119.4(2) ?
C7 C8 C9 . . 123.19(19) ?
C12 C9 C11 . . 109.7(3) ?
C12 C9 C10 . . 109.3(2) ?
C11 C9 C10 . . 107.0(2) ?
C12 C9 C8 . . 110.81(18) ?
C11 C9 C8 . . 107.95(18) ?
C10 C9 C8 . . 112.0(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C8 . . 121.6(2) ?
C14 C13 H13 . . 119.2 ?
C8 C13 H13 . . 119.2 ?
C13 C14 C1 . . 120.08(18) ?
C13 C14 C15 . . 118.51(18) ?
C1 C14 C15 . . 121.34(17) ?
C14 C15 N1 . . 113.64(15) ?
C14 C15 H15A . . 108.8 ?
N1 C15 H15A . . 108.8 ?
C14 C15 H15B . . 108.8 ?
N1 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
N1 C16 C17 . . 113.15(16) ?
N1 C16 H16A . . 108.9 ?
C17 C16 H16A . . 108.9 ?
N1 C16 H16B . . 108.9 ?
C17 C16 H16B . . 108.9 ?
H16A C16 H16B . . 107.8 ?
N2 C17 C18 . . 122.0(2) ?
N2 C17 C16 . . 116.18(17) ?
C18 C17 C16 . . 121.6(2) ?
C19 C18 C17 . . 118.5(2) ?
C19 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
C20 C19 C18 . . 119.4(2) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C19 C20 C21 . . 118.7(2) ?
C19 C20 H20 . . 120.7 ?
C21 C20 H20 . . 120.7 ?
N2 C21 C20 . . 122.2(2) ?
N2 C21 H21 . . 118.9 ?
C20 C21 H21 . . 118.9 ?
C23 C22 N1 . . 112.42(16) ?
C23 C22 H22A . . 109.1 ?
N1 C22 H22A . . 109.1 ?
C23 C22 H22B . . 109.1 ?
N1 C22 H22B . . 109.1 ?
H22A C22 H22B . . 107.9 ?
C24 C23 C36 . . 121.28(18) ?
C24 C23 C22 . . 121.74(19) ?
C36 C23 C22 . . 116.98(18) ?
C25 C24 C23 . . 120.8(2) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C24 C25 C30 . . 116.91(19) ?
C24 C25 C26 . . 123.2(2) ?
C30 C25 C26 . . 119.9(2) ?
C27 C26 C28 . . 109.2(2) ?
C27 C26 C25 . . 112.2(2) ?
C28 C26 C25 . . 110.1(2) ?
C27 C26 C29 . . 108.1(2) ?
C28 C26 C29 . . 108.9(2) ?
C25 C26 C29 . . 108.4(2) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 C25 . . 124.75(19) ?
C31 C30 H30 . . 117.6 ?
C25 C30 H30 . . 117.6 ?
C30 C31 C36 . . 116.89(19) ?
C30 C31 C32 . . 121.61(17) ?
C36 C31 C32 . . 121.48(18) ?
C35 C32 C33 . . 107.83(18) ?
C35 C32 C34 . . 109.6(2) ?
C33 C32 C34 . . 107.51(19) ?
C35 C32 C31 . . 109.09(17) ?
C33 C32 C31 . . 112.17(18) ?
C34 C32 C31 . . 110.61(17) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C32 C35 H35A . . 109.5 ?
C32 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C32 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
O2 C36 C23 . . 118.68(17) ?
O2 C36 C31 . . 122.21(18) ?
C23 C36 C31 . . 119.10(18) ?
O4 C37 O3 . . 124.5(2) ?
O4 C37 C38 . . 119.5(2) ?
O3 C37 C38 . . 115.9(2) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O6 C39 C40 . . 114.5(3) ?
O6 C39 H39A . . 108.6 ?
C40 C39 H39A . . 108.6 ?
O6 C39 H39B . . 108.6 ?
C40 C39 H39B . . 108.6 ?
H39A C39 H39B . . 107.6 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 1.8532(14) ?
Mn1 O2 . 1.8770(14) ?
Mn1 O3 . 1.9958(15) ?
Mn1 N1 . 2.1058(16) ?
Mn1 O5 . 2.2434(15) ?
Mn1 N2 . 2.2543(17) ?
O1 C1 . 1.337(2) ?
O2 C36 . 1.345(2) ?
O3 C37 . 1.266(3) ?
O4 C37 . 1.253(3) ?
O5 H41A . 0.9215 ?
O5 H41B . 0.9263 ?
O6 C39 . 1.412(4) ?
O6 H42 . 0.9153 ?
N1 C16 . 1.484(2) ?
N1 C22 . 1.504(2) ?
N1 C15 . 1.506(2) ?
N2 C17 . 1.333(3) ?
N2 C21 . 1.342(3) ?
C1 C14 . 1.407(3) ?
C1 C2 . 1.420(3) ?
C2 C7 . 1.400(3) ?
C2 C3 . 1.550(3) ?
C3 C4 . 1.528(4) ?
C3 C5 . 1.533(4) ?
C3 C6 . 1.541(3) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 C8 . 1.396(3) ?
C7 H7 . 0.9500 ?
C8 C13 . 1.394(3) ?
C8 C9 . 1.541(3) ?
C9 C12 . 1.507(4) ?
C9 C11 . 1.539(3) ?
C9 C10 . 1.539(4) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.394(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.504(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.508(3) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.389(3) ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.379(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.382(3) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.500(3) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.395(3) ?
C23 C36 . 1.400(3) ?
C24 C25 . 1.388(3) ?
C24 H24 . 0.9500 ?
C25 C30 . 1.397(3) ?
C25 C26 . 1.535(3) ?
C26 C27 . 1.521(4) ?
C26 C28 . 1.532(3) ?
C26 C29 . 1.545(4) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 C31 . 1.391(3) ?
C30 H30 . 0.9500 ?
C31 C36 . 1.422(3) ?
C31 C32 . 1.536(3) ?
C32 C35 . 1.530(3) ?
C32 C33 . 1.531(3) ?
C32 C34 . 1.534(3) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C37 C38 . 1.506(3) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 C40 . 1.501(5) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H41A O6 2_646 0.92 1.91 2.799(2) 160
O6 H42 O4 1_565 0.91 1.81 2.723(3) 171
O5 H41B O4 . 0.93 1.79 2.677(2) 160
C4 H4B O1 . 0.98 2.36 2.991(4) 122
C5 H5C O1 . 0.98 2.28 2.929(3) 123
C15 H15B O5 . 0.99 2.54 3.202(3) 124
C34 H34C O2 . 0.98 2.45 3.102(3) 123
C35 H35A O2 . 0.98 2.32 3.010(3) 126
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309862
