#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/64/1546429.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_1546429
loop_
_publ_author_name
'Nicolay N. Golovnev'
'Maxim S. Molokeev'
'Irina V. Sterkhova'
'Maxim K. Lesnikov'
'Victor V. Atuchin'
_publ_section_title
;
 Coordination effects in hydrated manganese(II)
 1,3-diethyl-2-thiobarbiturates and their thermal stability
;
_journal_issue                   0
_journal_name_full               Polyhedron
_journal_page_first              120
_journal_page_last               125
_journal_paper_doi               10.1016/j.poly.2017.06.002
_journal_volume                  134
_journal_year                    2017
_chemical_formula_moiety         'C48 H86 Mn3 N12 O22 S6'
_chemical_formula_sum            'C48 H86 Mn3 N12 O22 S6'
_chemical_formula_weight         1540.47
_chemical_name_systematic
;
Bis(mu₂-1,3-diethyl-2-thiobarbiturato-O,O')-tetrakis(1,3-diethyl-
2-thiobarbiturato-O)-decaaqua-trimanganese(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.494(3)
_cell_angle_beta                 92.834(3)
_cell_angle_gamma                106.941(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0094(8)
_cell_length_b                   14.0378(11)
_cell_length_c                   14.5823(12)
_cell_measurement_reflns_used    81284
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.195
_cell_measurement_theta_min      2.395
_cell_volume                     1640.9(2)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.195
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       needle
_exptl_crystal_F_000             805
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9700
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0464
_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)+(0.0732P)²+0.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7088
_reflns_number_total             9700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Mn3H2O10DETBA6.cif
_cod_data_source_block           b
_cod_database_code               1546429
_shelx_shelxl_version_number     2014/7
_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.
;
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
Mn1 Mn 1.07642(4) 0.27109(3) 0.20049(2) 0.00996(9) Uani 1 1 d . . . . .
Mn2 Mn 0.5000 0.5000 0.5000 0.00903(10) Uani 1 2 d S . P . .
O1W O 0.52150(19) 0.49869(13) 0.64837(12) 0.0150(3) Uani 1 1 d D . . . .
H11W H 0.438(3) 0.476(2) 0.6674(19) 0.018 Uiso 1 1 d D U . . .
H12W H 0.601(3) 0.508(2) 0.6881(18) 0.018 Uiso 1 1 d D U . . .
O2W O 1.1718(2) 0.27182(14) 0.06269(12) 0.0169(3) Uani 1 1 d D . . . .
H21W H 1.226(3) 0.236(2) 0.0305(18) 0.020 Uiso 1 1 d D U . . .
H22W H 1.119(3) 0.279(2) 0.0146(18) 0.020 Uiso 1 1 d D U . . .
O3W O 1.0066(2) 0.09684(13) 0.15756(13) 0.0181(4) Uani 1 1 d D . . . .
H31W H 0.915(3) 0.049(2) 0.1358(19) 0.022 Uiso 1 1 d D U . . .
H32W H 1.074(3) 0.064(2) 0.1600(19) 0.022 Uiso 1 1 d D U . . .
O4W O 1.29502(18) 0.25463(13) 0.25949(12) 0.0140(3) Uani 1 1 d D . . . .
H41W H 1.375(3) 0.294(2) 0.3066(17) 0.017 Uiso 1 1 d D U . . .
H42W H 1.297(3) 0.1910(17) 0.2480(19) 0.017 Uiso 1 1 d D U . . .
O5W O 0.75000(18) 0.56438(13) 0.51060(12) 0.0138(3) Uani 1 1 d D . . . .
H51W H 0.818(3) 0.6052(19) 0.5610(17) 0.017 Uiso 1 1 d D U . . .
H52W H 0.779(3) 0.581(2) 0.4601(17) 0.017 Uiso 1 1 d D U . . .
S1 S 0.32271(6) 0.11155(5) -0.07746(4) 0.01488(12) Uani 1 1 d . . . . .
O1A O 0.84976(18) 0.24191(12) 0.12420(11) 0.0144(3) Uani 1 1 d . . . . .
O2A O 0.74582(19) -0.03850(12) -0.18498(12) 0.0167(3) Uani 1 1 d . . . . .
N1A N 0.5558(2) 0.03311(14) -0.12592(13) 0.0109(4) Uani 1 1 d . . . . .
N3A N 0.6079(2) 0.17002(14) 0.02863(13) 0.0110(4) Uani 1 1 d . . . . .
C2A C 0.5052(2) 0.10449(16) -0.05656(15) 0.0107(4) Uani 1 1 d . . . . .
C4A C 0.7652(2) 0.17300(17) 0.04448(16) 0.0122(4) Uani 1 1 d . . . . .
C5A C 0.8115(3) 0.09964(17) -0.02878(16) 0.0140(4) Uani 1 1 d . . . . .
H5A H 0.9136 0.0982 -0.0198 0.017 Uiso 1 1 calc R U . . .
C6A C 0.7100(2) 0.02851(17) -0.11493(16) 0.0119(4) Uani 1 1 d . . . . .
C7A C 0.4526(3) -0.03653(17) -0.22169(16) 0.0141(4) Uani 1 1 d . . . . .
H71A H 0.3440 -0.0569 -0.2115 0.017 Uiso 1 1 calc R U . . .
H72A H 0.4799 -0.1012 -0.2487 0.017 Uiso 1 1 calc R U . . .
C8A C 0.4700(3) 0.0208(2) -0.29405(17) 0.0210(5) Uani 1 1 d . . . . .
H81A H 0.4347 0.0816 -0.2697 0.025 Uiso 1 1 calc R U . . .
H82A H 0.4077 -0.0270 -0.3568 0.025 Uiso 1 1 calc R U . . .
H83A H 0.5784 0.0443 -0.3015 0.025 Uiso 1 1 calc R U . . .
C9A C 0.5569(3) 0.24432(18) 0.10950(16) 0.0149(4) Uani 1 1 d . . . . .
H91A H 0.6109 0.2525 0.1723 0.018 Uiso 1 1 calc R U . . .
H92A H 0.4450 0.2137 0.1079 0.018 Uiso 1 1 calc R U . . .
C10A C 0.5906(3) 0.35327(19) 0.10161(18) 0.0197(5) Uani 1 1 d . . . . .
H11A H 0.5626 0.4001 0.1576 0.024 Uiso 1 1 calc R U . . .
H12A H 0.5301 0.3464 0.0423 0.024 Uiso 1 1 calc R U . . .
H13A H 0.7006 0.3824 0.0999 0.024 Uiso 1 1 calc R U . . .
S2 S 1.06702(7) 0.66702(5) 0.07145(5) 0.01980(14) Uani 1 1 d . . . . .
O1B O 0.79032(18) 0.59355(13) 0.33850(11) 0.0154(3) Uani 1 1 d . . . . .
O2B O 1.19112(17) 0.44553(12) 0.24779(11) 0.0126(3) Uani 1 1 d . . . . .
N1B N 1.1272(2) 0.55176(14) 0.17242(13) 0.0115(4) Uani 1 1 d . . . . .
N3B N 0.9160(2) 0.61446(14) 0.21036(13) 0.0118(4) Uani 1 1 d . . . . .
C2B C 1.0350(2) 0.60835(17) 0.15570(16) 0.0120(4) Uani 1 1 d . . . . .
C4B C 0.8978(2) 0.57806(17) 0.28926(15) 0.0113(4) Uani 1 1 d . . . . .
C5B C 0.9999(3) 0.52453(17) 0.30512(16) 0.0120(4) Uani 1 1 d . . . . .
H5B H 0.9945 0.5017 0.3582 0.014 Uiso 1 1 calc R U . . .
C6B C 1.1078(2) 0.50497(17) 0.24427(15) 0.0109(4) Uani 1 1 d . . . . .
C7B C 1.2562(3) 0.54164(19) 0.11456(16) 0.0154(5) Uani 1 1 d . . . . .
H71B H 1.2222 0.5339 0.0475 0.018 Uiso 1 1 calc R U . . .
H72B H 1.2798 0.4778 0.1121 0.018 Uiso 1 1 calc R U . . .
C8B C 1.4036(3) 0.6379(2) 0.15881(18) 0.0224(5) Uani 1 1 d . . . . .
H81B H 1.4447 0.6410 0.2221 0.027 Uiso 1 1 calc R U . . .
H82B H 1.3788 0.7019 0.1663 0.027 Uiso 1 1 calc R U . . .
H83B H 1.4808 0.6320 0.1160 0.027 Uiso 1 1 calc R U . . .
C9B C 0.8009(3) 0.6644(2) 0.18863(17) 0.0173(5) Uani 1 1 d . . . . .
H91B H 0.7008 0.6311 0.2052 0.021 Uiso 1 1 calc R U . . .
H92B H 0.7852 0.6504 0.1185 0.021 Uiso 1 1 calc R U . . .
C10B C 0.8517(3) 0.7834(2) 0.2442(2) 0.0274(6) Uani 1 1 d . . . . .
H11B H 0.8652 0.7978 0.3138 0.033 Uiso 1 1 calc R U . . .
H12B H 0.7729 0.8109 0.2273 0.033 Uiso 1 1 calc R U . . .
H13B H 0.9495 0.8171 0.2269 0.033 Uiso 1 1 calc R U . . .
S3 S 0.78457(7) 0.16070(5) 0.59486(4) 0.01898(13) Uani 1 1 d . . . . .
O1C O 0.99731(17) 0.29545(12) 0.33948(11) 0.0133(3) Uani 1 1 d . . . . .
O2C O 0.52036(18) 0.33970(12) 0.43181(11) 0.0128(3) Uani 1 1 d . . . . .
N1C N 0.6508(2) 0.25703(14) 0.50182(13) 0.0118(4) Uani 1 1 d . . . . .
N3C N 0.8829(2) 0.22933(14) 0.45161(13) 0.0120(4) Uani 1 1 d . . . . .
C2C C 0.7726(2) 0.21807(17) 0.51255(16) 0.0118(4) Uani 1 1 d . . . . .
C4C C 0.8809(2) 0.28223(16) 0.38532(15) 0.0100(4) Uani 1 1 d . . . . .
C5C C 0.7549(2) 0.31836(17) 0.37683(15) 0.0115(4) Uani 1 1 d . . . . .
H5C H 0.7485 0.3507 0.3312 0.014 Uiso 1 1 calc R U . . .
C6C C 0.6380(2) 0.30735(16) 0.43482(15) 0.0109(4) Uani 1 1 d . . . . .
C7C C 0.5220(3) 0.24195(18) 0.56032(17) 0.0166(5) Uani 1 1 d . . . . .
H71C H 0.4812 0.3012 0.5734 0.020 Uiso 1 1 calc R U . . .
H72C H 0.5633 0.2422 0.6232 0.020 Uiso 1 1 calc R U . . .
C8C C 0.3891(3) 0.1377(2) 0.5071(2) 0.0242(5) Uani 1 1 d . . . . .
H81C H 0.3496 0.1365 0.4442 0.029 Uiso 1 1 calc R U . . .
H82C H 0.3062 0.1321 0.5459 0.029 Uiso 1 1 calc R U . . .
H83C H 0.4277 0.0787 0.4976 0.029 Uiso 1 1 calc R U . . .
C9C C 1.0099(3) 0.18096(18) 0.45437(18) 0.0156(5) Uani 1 1 d . . . . .
H91C H 1.0444 0.1912 0.5221 0.019 Uiso 1 1 calc R U . . .
H92C H 1.0991 0.2175 0.4303 0.019 Uiso 1 1 calc R U . . .
C10C C 0.9546(3) 0.06220(19) 0.39223(19) 0.0201(5) Uani 1 1 d . . . . .
H11C H 0.8673 0.0256 0.4164 0.024 Uiso 1 1 calc R U . . .
H12C H 1.0390 0.0342 0.3962 0.024 Uiso 1 1 calc R U . . .
H13C H 0.9227 0.0519 0.3249 0.024 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'
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
O1C Mn1 O1A 93.16(6) . .
O1C Mn1 O3W 94.10(6) . .
O1A Mn1 O3W 85.58(6) . .
O1C Mn1 O2B 88.90(6) . .
O1A Mn1 O2B 104.39(6) . .
O3W Mn1 O2B 169.44(6) . .
O1C Mn1 O4W 91.12(6) . .
O1A Mn1 O4W 164.67(6) . .
O3W Mn1 O4W 79.44(6) . .
O2B Mn1 O4W 90.40(6) . .
O1C Mn1 O2W 171.56(6) . .
O1A Mn1 O2W 88.09(6) . .
O3W Mn1 O2W 94.32(7) . .
O2B Mn1 O2W 82.70(6) . .
O4W Mn1 O2W 89.83(6) . .
O5W Mn2 O5W 180.0 2_666 .
O5W Mn2 O1W 87.80(6) 2_666 .
O5W Mn2 O1W 92.20(6) . .
O5W Mn2 O1W 92.20(6) 2_666 2_666
O5W Mn2 O1W 87.80(6) . 2_666
O1W Mn2 O1W 180.0 . 2_666
O5W Mn2 O2C 87.82(6) 2_666 2_666
O5W Mn2 O2C 92.18(6) . 2_666
O1W Mn2 O2C 85.95(6) . 2_666
O1W Mn2 O2C 94.05(6) 2_666 2_666
O5W Mn2 O2C 92.18(6) 2_666 .
O5W Mn2 O2C 87.82(6) . .
O1W Mn2 O2C 94.05(6) . .
O1W Mn2 O2C 85.95(6) 2_666 .
O2C Mn2 O2C 180.0 2_666 .
Mn2 O1W H11W 115.8(19) . .
Mn2 O1W H12W 131.1(19) . .
H11W O1W H12W 112(3) . .
Mn1 O2W H21W 129.9(18) . .
Mn1 O2W H22W 122.0(19) . .
H21W O2W H22W 100(3) . .
Mn1 O3W H31W 130.0(19) . .
Mn1 O3W H32W 122.7(18) . .
H31W O3W H32W 107(3) . .
Mn1 O4W H41W 136.7(18) . .
Mn1 O4W H42W 117.3(18) . .
H41W O4W H42W 103(2) . .
Mn2 O5W H51W 129.0(19) . .
Mn2 O5W H52W 113.9(17) . .
H51W O5W H52W 109(2) . .
C4A O1A Mn1 134.74(14) . .
C2A N1A C6A 122.83(18) . .
C2A N1A C7A 119.99(17) . .
C6A N1A C7A 116.91(17) . .
C2A N3A C4A 123.28(18) . .
C2A N3A C9A 120.19(17) . .
C4A N3A C9A 116.51(17) . .
N1A C2A N3A 117.50(18) . .
N1A C2A S1 120.54(15) . .
N3A C2A S1 121.95(16) . .
O1A C4A C5A 126.6(2) . .
O1A C4A N3A 116.59(19) . .
C5A C4A N3A 116.83(19) . .
C6A C5A C4A 122.0(2) . .
C6A C5A H5A 119.0 . .
C4A C5A H5A 119.0 . .
O2A C6A C5A 125.0(2) . .
O2A C6A N1A 117.61(19) . .
C5A C6A N1A 117.33(19) . .
N1A C7A C8A 110.76(18) . .
N1A C7A H71A 109.5 . .
C8A C7A H71A 109.5 . .
N1A C7A H72A 109.5 . .
C8A C7A H72A 109.5 . .
H71A C7A H72A 108.1 . .
C7A C8A H81A 109.5 . .
C7A C8A H82A 109.5 . .
H81A C8A H82A 109.5 . .
C7A C8A H83A 109.5 . .
H81A C8A H83A 109.5 . .
H82A C8A H83A 109.5 . .
N3A C9A C10A 112.23(18) . .
N3A C9A H91A 109.2 . .
C10A C9A H91A 109.2 . .
N3A C9A H92A 109.2 . .
C10A C9A H92A 109.2 . .
H91A C9A H92A 107.9 . .
C9A C10A H11A 109.5 . .
C9A C10A H12A 109.5 . .
H11A C10A H12A 109.5 . .
C9A C10A H13A 109.5 . .
H11A C10A H13A 109.5 . .
H12A C10A H13A 109.5 . .
C6B O2B Mn1 119.45(13) . .
C2B N1B C6B 122.81(18) . .
C2B N1B C7B 119.03(18) . .
C6B N1B C7B 118.14(17) . .
C2B N3B C4B 123.49(17) . .
C2B N3B C9B 119.72(18) . .
C4B N3B C9B 116.77(18) . .
N1B C2B N3B 116.84(19) . .
N1B C2B S2 121.11(17) . .
N3B C2B S2 122.05(16) . .
O1B C4B C5B 125.2(2) . .
O1B C4B N3B 118.33(19) . .
C5B C4B N3B 116.48(19) . .
C6B C5B C4B 121.66(19) . .
C6B C5B H5B 119.2 . .
C4B C5B H5B 119.2 . .
O2B C6B C5B 124.4(2) . .
O2B C6B N1B 117.62(19) . .
C5B C6B N1B 117.95(19) . .
N1B C7B C8B 111.81(19) . .
N1B C7B H71B 109.3 . .
C8B C7B H71B 109.3 . .
N1B C7B H72B 109.3 . .
C8B C7B H72B 109.3 . .
H71B C7B H72B 107.9 . .
C7B C8B H81B 109.5 . .
C7B C8B H82B 109.5 . .
H81B C8B H82B 109.5 . .
C7B C8B H83B 109.5 . .
H81B C8B H83B 109.5 . .
H82B C8B H83B 109.5 . .
N3B C9B C10B 113.31(19) . .
N3B C9B H91B 108.9 . .
C10B C9B H91B 108.9 . .
N3B C9B H92B 108.9 . .
C10B C9B H92B 108.9 . .
H91B C9B H92B 107.7 . .
C9B C10B H11B 109.5 . .
C9B C10B H12B 109.5 . .
H11B C10B H12B 109.5 . .
C9B C10B H13B 109.5 . .
H11B C10B H13B 109.5 . .
H12B C10B H13B 109.5 . .
C4C O1C Mn1 147.18(14) . .
C6C O2C Mn2 130.64(13) . .
C2C N1C C6C 123.50(18) . .
C2C N1C C7C 119.56(18) . .
C6C N1C C7C 116.89(18) . .
C2C N3C C4C 123.36(18) . .
C2C N3C C9C 118.53(18) . .
C4C N3C C9C 118.10(18) . .
N3C C2C N1C 116.27(18) . .
N3C C2C S3 121.96(16) . .
N1C C2C S3 121.77(17) . .
O1C C4C C5C 125.2(2) . .
O1C C4C N3C 117.09(18) . .
C5C C4C N3C 117.69(19) . .
C4C C5C C6C 121.6(2) . .
C4C C5C H5C 119.2 . .
C6C C5C H5C 119.2 . .
O2C C6C C5C 124.9(2) . .
O2C C6C N1C 117.59(19) . .
C5C C6C N1C 117.48(19) . .
N1C C7C C8C 111.81(19) . .
N1C C7C H71C 109.3 . .
C8C C7C H71C 109.3 . .
N1C C7C H72C 109.3 . .
C8C C7C H72C 109.3 . .
H71C C7C H72C 107.9 . .
C7C C8C H81C 109.5 . .
C7C C8C H82C 109.5 . .
H81C C8C H82C 109.5 . .
C7C C8C H83C 109.5 . .
H81C C8C H83C 109.5 . .
H82C C8C H83C 109.5 . .
N3C C9C C10C 112.01(18) . .
N3C C9C H91C 109.2 . .
C10C C9C H91C 109.2 . .
N3C C9C H92C 109.2 . .
C10C C9C H92C 109.2 . .
H91C C9C H92C 107.9 . .
C9C C10C H11C 109.5 . .
C9C C10C H12C 109.5 . .
H11C C10C H12C 109.5 . .
C9C C10C H13C 109.5 . .
H11C C10C H13C 109.5 . .
H12C C10C H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1C 2.1343(15) .
Mn1 O1A 2.1352(15) .
Mn1 O3W 2.1940(17) .
Mn1 O2B 2.2062(15) .
Mn1 O4W 2.2142(16) .
Mn1 O2W 2.2260(17) .
Mn2 O5W 2.1447(16) 2_666
Mn2 O5W 2.1447(16) .
Mn2 O1W 2.1694(16) .
Mn2 O1W 2.1695(15) 2_666
Mn2 O2C 2.2026(15) 2_666
Mn2 O2C 2.2026(15) .
O1W H11W 0.83(2) .
O1W H12W 0.85(2) .
O2W H21W 0.85(2) .
O2W H22W 0.87(2) .
O3W H31W 0.86(2) .
O3W H32W 0.87(2) .
O4W H41W 0.87(2) .
O4W H42W 0.86(2) .
O5W H51W 0.85(2) .
O5W H52W 0.87(2) .
S1 C2A 1.695(2) .
O1A C4A 1.265(3) .
O2A C6A 1.265(3) .
N1A C2A 1.368(3) .
N1A C6A 1.413(3) .
N1A C7A 1.484(3) .
N3A C2A 1.369(3) .
N3A C4A 1.411(3) .
N3A C9A 1.484(3) .
C4A C5A 1.391(3) .
C5A C6A 1.389(3) .
C5A H5A 0.9300 .
C7A C8A 1.516(3) .
C7A H71A 0.9700 .
C7A H72A 0.9700 .
C8A H81A 0.9600 .
C8A H82A 0.9600 .
C8A H83A 0.9600 .
C9A C10A 1.515(3) .
C9A H91A 0.9700 .
C9A H92A 0.9700 .
C10A H11A 0.9600 .
C10A H12A 0.9600 .
C10A H13A 0.9600 .
S2 C2B 1.686(2) .
O1B C4B 1.260(3) .
O2B C6B 1.286(3) .
N1B C2B 1.369(3) .
N1B C6B 1.404(3) .
N1B C7B 1.482(3) .
N3B C2B 1.373(3) .
N3B C4B 1.405(3) .
N3B C9B 1.485(3) .
C4B C5B 1.401(3) .
C5B C6B 1.373(3) .
C5B H5B 0.9300 .
C7B C8B 1.515(3) .
C7B H71B 0.9700 .
C7B H72B 0.9700 .
C8B H81B 0.9600 .
C8B H82B 0.9600 .
C8B H83B 0.9600 .
C9B C10B 1.507(4) .
C9B H91B 0.9700 .
C9B H92B 0.9700 .
C10B H11B 0.9600 .
C10B H12B 0.9600 .
C10B H13B 0.9600 .
S3 C2C 1.668(2) .
O1C C4C 1.273(3) .
O2C C6C 1.273(3) .
N1C C2C 1.385(3) .
N1C C6C 1.401(3) .
N1C C7C 1.481(3) .
N3C C2C 1.375(3) .
N3C C4C 1.404(3) .
N3C C9C 1.496(3) .
C4C C5C 1.387(3) .
C5C C6C 1.389(3) .
C5C H5C 0.9300 .
C7C C8C 1.518(3) .
C7C H71C 0.9700 .
C7C H72C 0.9700 .
C8C H81C 0.9600 .
C8C H82C 0.9600 .
C8C H83C 0.9600 .
C9C C10C 1.520(3) .
C9C H91C 0.9700 .
C9C H92C 0.9700 .
C10C H11C 0.9600 .
C10C H12C 0.9600 .
C10C H13C 0.9600 .
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
C6A N1A C2A N3A -3.2(3) . . . .
C7A N1A C2A N3A -177.14(18) . . . .
C6A N1A C2A S1 175.90(16) . . . .
C7A N1A C2A S1 2.0(3) . . . .
C4A N3A C2A N1A 5.1(3) . . . .
C9A N3A C2A N1A -176.03(18) . . . .
C4A N3A C2A S1 -173.96(16) . . . .
C9A N3A C2A S1 4.9(3) . . . .
Mn1 O1A C4A C5A -10.9(4) . . . .
Mn1 O1A C4A N3A 168.77(14) . . . .
C2A N3A C4A O1A 175.87(19) . . . .
C9A N3A C4A O1A -3.0(3) . . . .
C2A N3A C4A C5A -4.4(3) . . . .
C9A N3A C4A C5A 176.69(19) . . . .
O1A C4A C5A C6A -178.6(2) . . . .
N3A C4A C5A C6A 1.7(3) . . . .
C4A C5A C6A O2A 178.5(2) . . . .
C4A C5A C6A N1A 0.0(3) . . . .
C2A N1A C6A O2A -177.92(19) . . . .
C7A N1A C6A O2A -3.8(3) . . . .
C2A N1A C6A C5A 0.7(3) . . . .
C7A N1A C6A C5A 174.86(19) . . . .
C2A N1A C7A C8A 85.0(2) . . . .
C6A N1A C7A C8A -89.3(2) . . . .
C2A N3A C9A C10A -91.5(2) . . . .
C4A N3A C9A C10A 87.4(2) . . . .
C6B N1B C2B N3B -2.5(3) . . . .
C7B N1B C2B N3B 179.32(18) . . . .
C6B N1B C2B S2 177.71(16) . . . .
C7B N1B C2B S2 -0.5(3) . . . .
C4B N3B C2B N1B 8.3(3) . . . .
C9B N3B C2B N1B -173.42(19) . . . .
C4B N3B C2B S2 -171.91(16) . . . .
C9B N3B C2B S2 6.4(3) . . . .
C2B N3B C4B O1B 175.6(2) . . . .
C9B N3B C4B O1B -2.7(3) . . . .
C2B N3B C4B C5B -5.9(3) . . . .
C9B N3B C4B C5B 175.77(19) . . . .
O1B C4B C5B C6B 175.8(2) . . . .
N3B C4B C5B C6B -2.5(3) . . . .
Mn1 O2B C6B C5B 69.8(2) . . . .
Mn1 O2B C6B N1B -109.33(18) . . . .
C4B C5B C6B O2B -171.3(2) . . . .
C4B C5B C6B N1B 7.8(3) . . . .
C2B N1B C6B O2B 173.84(19) . . . .
C7B N1B C6B O2B -8.0(3) . . . .
C2B N1B C6B C5B -5.3(3) . . . .
C7B N1B C6B C5B 172.87(19) . . . .
C2B N1B C7B C8B 83.6(2) . . . .
C6B N1B C7B C8B -94.7(2) . . . .
C2B N3B C9B C10B -88.6(3) . . . .
C4B N3B C9B C10B 89.8(2) . . . .
C4C N3C C2C N1C 3.5(3) . . . .
C9C N3C C2C N1C -175.20(18) . . . .
C4C N3C C2C S3 -176.49(16) . . . .
C9C N3C C2C S3 4.8(3) . . . .
C6C N1C C2C N3C -1.2(3) . . . .
C7C N1C C2C N3C 176.22(18) . . . .
C6C N1C C2C S3 178.86(16) . . . .
C7C N1C C2C S3 -3.8(3) . . . .
Mn1 O1C C4C C5C -57.6(4) . . . .
Mn1 O1C C4C N3C 124.2(2) . . . .
C2C N3C C4C O1C 173.91(19) . . . .
C9C N3C C4C O1C -7.4(3) . . . .
C2C N3C C4C C5C -4.4(3) . . . .
C9C N3C C4C C5C 174.30(18) . . . .
O1C C4C C5C C6C -175.3(2) . . . .
N3C C4C C5C C6C 2.9(3) . . . .
Mn2 O2C C6C C5C -81.0(3) . . . .
Mn2 O2C C6C N1C 98.8(2) . . . .
C4C C5C C6C O2C 179.11(19) . . . .
C4C C5C C6C N1C -0.7(3) . . . .
C2C N1C C6C O2C 179.96(18) . . . .
C7C N1C C6C O2C 2.5(3) . . . .
C2C N1C C6C C5C -0.2(3) . . . .
C7C N1C C6C C5C -177.62(19) . . . .
C2C N1C C7C C8C -89.5(2) . . . .
C6C N1C C7C C8C 88.0(2) . . . .
C2C N3C C9C C10C 81.7(2) . . . .
C4C N3C C9C C10C -97.1(2) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302709
