#------------------------------------------------------------------------------
#$Date: 2023-02-09 10:44:15 +0200 (Thu, 09 Feb 2023) $
#$Revision: 280837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106734.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_8106734
loop_
_publ_author_name
'Li, Jing'
'Jia, Hao-Ran'
'Sun, Yin-Xia'
_publ_section_title
;
 Crystal structure of triethylammonium
 bis{3-(((3-oxidonaphthalen-1-yl)methylene)amino)-2-oxo-2H-chromen-4-olato-κ3
 O,N,O′}manganese(III), C46H38MnN3O8
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1515/ncrs-2017-0099
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C46 H38 Mn N3 O8'
_chemical_formula_weight         815.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                96.303(2)
_cell_angle_beta                 103.884(2)
_cell_angle_gamma                101.636(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9705(6)
_cell_length_b                   12.0309(8)
_cell_length_c                   18.4209(13)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.37
_cell_volume                     1864.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12833
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    0.418
_exptl_crystal_colour            'Dark reddish brown'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       prismatical
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+1.7096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5038
_reflns_number_total             6523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0099_suppl.cif
_cod_data_source_block           2
_cod_database_code               8106734
_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   0.932
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_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_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
C1 C 0.4669(3) 0.4124(2) 0.23705(17) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.3454(4) 0.4191(3) 0.27364(18) 0.0286(7) Uani 1 1 d . . . . .
H2 H 0.3608 0.4811 0.3118 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2078(4) 0.3375(3) 0.25426(18) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.1301 0.3455 0.2786 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1797(4) 0.2399(3) 0.19753(18) 0.0283(7) Uani 1 1 d . . . . .
C5 C 0.0357(4) 0.1556(3) 0.1779(2) 0.0353(8) Uani 1 1 d . . . . .
H5 H -0.0424 0.1646 0.2019 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0099(4) 0.0606(3) 0.1241(2) 0.0404(9) Uani 1 1 d . . . . .
H6 H -0.0856 0.0058 0.1114 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1276(4) 0.0463(3) 0.0884(2) 0.0374(8) Uani 1 1 d . . . . .
H7 H 0.1110 -0.0192 0.0528 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2674(4) 0.1283(3) 0.10543(18) 0.0300(7) Uani 1 1 d . . . . .
H8 H 0.3436 0.1177 0.0806 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2982(3) 0.2284(2) 0.15997(17) 0.0235(7) Uani 1 1 d . . . . .
C10 C 0.4441(3) 0.3178(2) 0.17967(17) 0.0223(7) Uani 1 1 d . . . . .
C11 C 0.5565(3) 0.3090(2) 0.13771(16) 0.0197(6) Uani 1 1 d . . . . .
H11 H 0.5285 0.2479 0.0977 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8060(3) 0.3636(2) 0.10817(16) 0.0197(6) Uani 1 1 d . . . . .
C13 C 0.9455(3) 0.4473(2) 0.13228(16) 0.0194(6) Uani 1 1 d . . . . .
C14 C 1.0656(3) 0.4444(2) 0.09275(16) 0.0208(6) Uani 1 1 d . . . . .
C15 C 1.2109(3) 0.5256(3) 0.11230(17) 0.0244(7) Uani 1 1 d . . . . .
H15 H 1.2354 0.5837 0.1539 0.029 Uiso 1 1 calc R U . . .
C16 C 1.3170(4) 0.5195(3) 0.07032(18) 0.0277(7) Uani 1 1 d . . . . .
H16 H 1.4131 0.5737 0.0834 0.033 Uiso 1 1 calc R U . . .
C17 C 1.2813(4) 0.4323(3) 0.00795(17) 0.0279(7) Uani 1 1 d . . . . .
H17 H 1.3532 0.4295 -0.0207 0.033 Uiso 1 1 calc R U . . .
C18 C 1.1410(4) 0.3506(3) -0.01153(17) 0.0263(7) Uani 1 1 d . . . . .
H18 H 1.1177 0.2924 -0.0530 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0348(3) 0.3562(2) 0.03159(17) 0.0221(7) Uani 1 1 d . . . . .
C20 C 0.7786(4) 0.2700(3) 0.04741(17) 0.0251(7) Uani 1 1 d . . . . .
C21 C 0.6400(3) 0.8090(3) 0.12853(18) 0.0269(7) Uani 1 1 d . . . . .
H21 H 0.6017 0.7714 0.0786 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6246(4) 0.9168(3) 0.14491(19) 0.0289(7) Uani 1 1 d . . . . .
H22 H 0.5757 0.9518 0.1064 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6827(3) 0.9790(3) 0.22116(19) 0.0265(7) Uani 1 1 d . . . . .
C24 C 0.6620(4) 1.0913(3) 0.2381(2) 0.0342(8) Uani 1 1 d . . . . .
H24 H 0.6117 1.1251 0.1992 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7142(4) 1.1515(3) 0.3104(2) 0.0383(9) Uani 1 1 d . . . . .
H25 H 0.6992 1.2253 0.3207 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7901(4) 1.1009(3) 0.3685(2) 0.0377(9) Uani 1 1 d . . . . .
H26 H 0.8260 1.1413 0.4178 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8129(4) 0.9912(3) 0.35373(19) 0.0301(8) Uani 1 1 d . . . . .
H27 H 0.8640 0.9591 0.3934 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7600(3) 0.9269(2) 0.27943(18) 0.0236(7) Uani 1 1 d . . . . .
C29 C 0.7761(3) 0.8087(2) 0.26148(17) 0.0221(7) Uani 1 1 d . . . . .
C30 C 0.7138(3) 0.7493(2) 0.18571(18) 0.0235(7) Uani 1 1 d . . . . .
C31 C 0.8644(3) 0.7608(2) 0.31898(17) 0.0211(6) Uani 1 1 d . . . . .
H31 H 0.9050 0.8076 0.3662 0.025 Uiso 1 1 calc R U . . .
C32 C 1.0061(3) 0.6304(2) 0.37516(16) 0.0217(7) Uani 1 1 d . . . . .
C33 C 1.1233(4) 0.7128(3) 0.43132(17) 0.0265(7) Uani 1 1 d . . . . .
C34 C 1.2151(4) 0.5608(3) 0.48944(18) 0.0280(7) Uani 1 1 d . . . . .
C35 C 1.3204(4) 0.5335(3) 0.55032(18) 0.0334(8) Uani 1 1 d . . . . .
H35 H 1.3925 0.5909 0.5873 0.040 Uiso 1 1 calc R U . . .
C36 C 1.3142(4) 0.4199(3) 0.5537(2) 0.0381(9) Uani 1 1 d . . . . .
H36 H 1.3817 0.3997 0.5942 0.046 Uiso 1 1 calc R U . . .
C37 C 1.2090(4) 0.3342(3) 0.49798(19) 0.0347(8) Uani 1 1 d . . . . .
H37 H 1.2076 0.2574 0.5012 0.042 Uiso 1 1 calc R U . . .
C38 C 1.1065(4) 0.3616(3) 0.43794(19) 0.0307(8) Uani 1 1 d . . . . .
H38 H 1.0362 0.3037 0.4007 0.037 Uiso 1 1 calc R U . . .
C39 C 1.1086(4) 0.4772(3) 0.43326(18) 0.0272(7) Uani 1 1 d . . . . .
C40 C 0.9981(4) 0.5108(3) 0.37218(17) 0.0240(7) Uani 1 1 d . . . . .
C41 C 0.2677(5) 0.8293(3) 0.1835(2) 0.0477(10) Uani 1 1 d . . . . .
H41A H 0.2886 0.9089 0.1779 0.072 Uiso 1 1 calc R U . . .
H41B H 0.2051 0.7830 0.1360 0.072 Uiso 1 1 calc R U . . .
H41C H 0.3658 0.8067 0.1988 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1800(4) 0.8125(3) 0.2423(2) 0.0435(9) Uani 1 1 d . . . . .
H42A H 0.1707 0.7341 0.2520 0.052 Uiso 1 1 calc R U . . .
H42B H 0.0740 0.8226 0.2226 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4286(4) 0.8970(3) 0.3482(2) 0.0418(9) Uani 1 1 d . . . . .
H43A H 0.4686 0.9468 0.3971 0.050 Uiso 1 1 calc R U . . .
H43B H 0.4872 0.9294 0.3145 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4577(5) 0.7782(3) 0.3573(3) 0.0578(12) Uani 1 1 d . . . . .
H44A H 0.3974 0.7445 0.3893 0.087 Uiso 1 1 calc R U . . .
H44B H 0.5681 0.7851 0.3798 0.087 Uiso 1 1 calc R U . . .
H44C H 0.4259 0.7300 0.3085 0.087 Uiso 1 1 calc R U . . .
C45 C 0.2343(5) 1.0136(3) 0.3093(2) 0.0533(11) Uani 1 1 d . . . . .
H45A H 0.1231 1.0083 0.2869 0.064 Uiso 1 1 calc R U . . .
H45B H 0.2925 1.0450 0.2752 0.064 Uiso 1 1 calc R U . . .
C46 C 0.2879(7) 1.0942(4) 0.3841(3) 0.0824(17) Uani 1 1 d . . . . .
H46A H 0.2565 1.0544 0.4224 0.124 Uiso 1 1 calc R U . . .
H46B H 0.2406 1.1588 0.3795 0.124 Uiso 1 1 calc R U . . .
H46C H 0.4009 1.1208 0.3981 0.124 Uiso 1 1 calc R U . . .
Mn1 Mn 0.78383(5) 0.52108(4) 0.22835(3) 0.02027(14) Uani 1 1 d . . . . .
N1 N 0.8969(3) 0.65847(19) 0.31452(13) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.6963(3) 0.37907(19) 0.15018(13) 0.0193(5) Uani 1 1 d . . . . .
N3 N 0.2583(3) 0.8950(2) 0.31728(17) 0.0377(7) Uani 1 1 d . . . . .
O1 O 0.6636(2) 0.18934(18) 0.02407(12) 0.0326(6) Uani 1 1 d . . . . .
O2 O 0.8964(2) 0.27109(17) 0.01051(11) 0.0256(5) Uani 1 1 d . . . . .
O3 O 0.5941(2) 0.49792(17) 0.25790(12) 0.0271(5) Uani 1 1 d . . . . .
O4 O 0.9674(2) 0.52927(16) 0.18929(11) 0.0223(5) Uani 1 1 d . . . . .
O5 O 1.1517(2) 0.81926(17) 0.43653(12) 0.0303(5) Uani 1 1 d . . . . .
H3A H 0.2009 0.8677 0.3567 0.036 Uiso 1 1 d R U . . .
O6 O 1.2245(3) 0.67639(18) 0.48821(12) 0.0308(5) Uani 1 1 d . . . . .
O7 O 0.7210(2) 0.64531(16) 0.16512(11) 0.0241(5) Uani 1 1 d . . . . .
O8 O 0.8983(2) 0.43668(17) 0.31846(11) 0.0264(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'
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
O3 C1 C10 123.6(3) . .
O3 C1 C2 117.2(3) . .
C10 C1 C2 119.2(3) . .
C3 C2 C1 121.6(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C9 120.1(3) . .
C5 C4 C3 120.8(3) . .
C9 C4 C3 119.1(3) . .
C6 C5 C4 120.7(3) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C8 C7 C6 120.5(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 121.5(3) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C8 C9 C4 117.3(3) . .
C8 C9 C10 123.5(3) . .
C4 C9 C10 119.1(3) . .
C1 C10 C11 122.1(3) . .
C1 C10 C9 119.5(3) . .
C11 C10 C9 118.4(3) . .
N2 C11 C10 126.2(3) . .
N2 C11 H11 116.9 . .
C10 C11 H11 116.9 . .
C13 C12 N2 113.2(2) . .
C13 C12 C20 122.5(3) . .
N2 C12 C20 124.3(2) . .
O4 C13 C12 120.5(3) . .
O4 C13 C14 120.5(2) . .
C12 C13 C14 119.0(2) . .
C19 C14 C15 118.4(3) . .
C19 C14 C13 118.0(3) . .
C15 C14 C13 123.6(3) . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.2(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 120.7(3) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.0(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
O2 C19 C18 116.8(2) . .
O2 C19 C14 121.7(3) . .
C18 C19 C14 121.4(3) . .
O1 C20 O2 115.7(3) . .
O1 C20 C12 127.8(3) . .
O2 C20 C12 116.5(2) . .
C22 C21 C30 122.4(3) . .
C22 C21 H21 118.8 . .
C30 C21 H21 118.8 . .
C21 C22 C23 121.0(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C28 119.9(3) . .
C24 C23 C22 120.5(3) . .
C28 C23 C22 119.6(3) . .
C25 C24 C23 121.5(3) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 119.1(3) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 120.8(3) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 121.2(3) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C23 C28 C27 117.4(3) . .
C23 C28 C29 119.4(3) . .
C27 C28 C29 123.2(3) . .
C31 C29 C30 121.8(3) . .
C31 C29 C28 118.8(3) . .
C30 C29 C28 119.2(3) . .
O7 C30 C29 123.4(3) . .
O7 C30 C21 118.2(3) . .
C29 C30 C21 118.4(3) . .
N1 C31 C29 128.6(3) . .
N1 C31 H31 115.7 . .
C29 C31 H31 115.7 . .
C33 C32 N1 123.9(3) . .
C33 C32 C40 121.2(3) . .
N1 C32 C40 114.7(2) . .
O5 C33 O6 112.9(3) . .
O5 C33 C32 127.7(3) . .
O6 C33 C32 119.4(3) . .
O6 C34 C39 121.7(3) . .
O6 C34 C35 116.2(3) . .
C39 C34 C35 122.1(3) . .
C36 C35 C34 118.0(3) . .
C36 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
C35 C36 C37 121.2(3) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C38 C37 C36 120.6(3) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 119.6(3) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C34 C39 C38 118.6(3) . .
C34 C39 C40 119.6(3) . .
C38 C39 C40 121.8(3) . .
O8 C40 C32 121.1(3) . .
O8 C40 C39 122.1(3) . .
C32 C40 C39 116.9(3) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C41 C42 N3 113.8(3) . .
C41 C42 H42A 108.8 . .
N3 C42 H42A 108.8 . .
C41 C42 H42B 108.8 . .
N3 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
N3 C43 C44 113.1(3) . .
N3 C43 H43A 109.0 . .
C44 C43 H43A 109.0 . .
N3 C43 H43B 109.0 . .
C44 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N3 C45 C46 112.6(3) . .
N3 C45 H45A 109.1 . .
C46 C45 H45A 109.1 . .
N3 C45 H45B 109.1 . .
C46 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O3 Mn1 O4 173.44(8) . .
O3 Mn1 N2 90.44(9) . .
O4 Mn1 N2 83.00(9) . .
O3 Mn1 N1 93.43(9) . .
O4 Mn1 N1 93.11(9) . .
N2 Mn1 N1 172.88(10) . .
O3 Mn1 O7 92.00(9) . .
O4 Mn1 O7 89.07(8) . .
N2 Mn1 O7 100.95(9) . .
N1 Mn1 O7 84.90(8) . .
O3 Mn1 O8 92.73(9) . .
O4 Mn1 O8 88.16(8) . .
N2 Mn1 O8 95.90(9) . .
N1 Mn1 O8 77.96(8) . .
O7 Mn1 O8 162.45(8) . .
C31 N1 C32 120.9(2) . .
C31 N1 Mn1 125.4(2) . .
C32 N1 Mn1 113.38(17) . .
C11 N2 C12 123.7(2) . .
C11 N2 Mn1 125.9(2) . .
C12 N2 Mn1 110.43(17) . .
C43 N3 C45 111.5(3) . .
C43 N3 C42 113.4(3) . .
C45 N3 C42 110.4(3) . .
C43 N3 H3A 107.2 . .
C45 N3 H3A 106.2 . .
C42 N3 H3A 107.8 . .
C19 O2 C20 122.2(2) . .
C1 O3 Mn1 131.39(18) . .
C13 O4 Mn1 112.78(17) . .
C34 O6 C33 120.9(2) . .
C30 O7 Mn1 131.14(19) . .
C40 O8 Mn1 110.95(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.318(3) .
C1 C10 1.411(4) .
C1 C2 1.423(4) .
C2 C3 1.356(4) .
C2 H2 0.9300 .
C3 C4 1.420(4) .
C3 H3 0.9300 .
C4 C5 1.413(4) .
C4 C9 1.421(4) .
C5 C6 1.370(5) .
C5 H5 0.9300 .
C6 C7 1.400(5) .
C6 H6 0.9300 .
C7 C8 1.374(4) .
C7 H7 0.9300 .
C8 C9 1.415(4) .
C8 H8 0.9300 .
C9 C10 1.456(4) .
C10 C11 1.423(4) .
C11 N2 1.314(4) .
C11 H11 0.9300 .
C12 C13 1.380(4) .
C12 N2 1.417(4) .
C12 C20 1.436(4) .
C13 O4 1.307(3) .
C13 C14 1.442(4) .
C14 C19 1.393(4) .
C14 C15 1.403(4) .
C15 C16 1.370(4) .
C15 H15 0.9300 .
C16 C17 1.395(4) .
C16 H16 0.9300 .
C17 C18 1.373(4) .
C17 H17 0.9300 .
C18 C19 1.386(4) .
C18 H18 0.9300 .
C19 O2 1.382(3) .
C20 O1 1.218(3) .
C20 O2 1.386(3) .
C21 C22 1.340(4) .
C21 C30 1.445(4) .
C21 H21 0.9300 .
C22 C23 1.437(4) .
C22 H22 0.9300 .
C23 C24 1.413(4) .
C23 C28 1.411(4) .
C24 C25 1.367(5) .
C24 H24 0.9300 .
C25 C26 1.393(5) .
C25 H25 0.9300 .
C26 C27 1.383(4) .
C26 H26 0.9300 .
C27 C28 1.416(4) .
C27 H27 0.9300 .
C28 C29 1.468(4) .
C29 C31 1.413(4) .
C29 C30 1.420(4) .
C30 O7 1.286(3) .
C31 N1 1.320(3) .
C31 H31 0.9300 .
C32 C33 1.411(4) .
C32 N1 1.419(4) .
C32 C40 1.420(4) .
C33 O5 1.242(4) .
C33 O6 1.385(4) .
C34 O6 1.379(4) .
C34 C39 1.380(4) .
C34 C35 1.399(4) .
C35 C36 1.366(5) .
C35 H35 0.9300 .
C36 C37 1.385(5) .
C36 H36 0.9300 .
C37 C38 1.376(5) .
C37 H37 0.9300 .
C38 C39 1.399(4) .
C38 H38 0.9300 .
C39 C40 1.462(4) .
C40 O8 1.279(3) .
C41 C42 1.491(5) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N3 1.529(4) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N3 1.491(4) .
C43 C44 1.524(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N3 1.502(4) .
C45 C46 1.507(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
Mn1 O3 1.886(2) .
Mn1 O4 1.938(2) .
Mn1 N2 1.996(2) .
Mn1 N1 2.063(2) .
Mn1 O7 2.077(2) .
Mn1 O8 2.194(2) .
N3 H3A 1.0307 .
