#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:45:42 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063412.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_7063412
loop_
_publ_author_name
'Narayanaswamy, Srinivasan'
'Bhargavi, G.'
'Rajasekharan, M. V.'
_publ_section_title
;
 Exploring supramolecular architectures in Mn(iii) two-compartment o-vanhd
 Schiff base complexes: insights from apical aqua ligands and bond valence
 sum analysis
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15215
_journal_page_last               15226
_journal_paper_doi               10.1039/D4NJ02177K
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C23 H26 Mn N3 O5 S, 2(C2 H3 N)'
_chemical_formula_sum            'C27 H32 Mn N5 O5 S'
_chemical_formula_weight         593.58
_chemical_name_common            '[Mn(O-Vanen)(H2O)NCS]2.4CH3CN'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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_block_doi                 10.5517/ccdc.csd.cc2fw8f1
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                111.594(7)
_cell_angle_beta                 113.520(8)
_cell_angle_gamma                92.114(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2233(9)
_cell_length_b                   11.4457(6)
_cell_length_c                   13.8029(12)
_cell_measurement_reflns_used    2379
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.8891
_cell_measurement_theta_min      3.0086
_cell_volume                     1476.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGLE
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0661
_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)+(0.0123P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4481
_reflns_number_total             8213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj02177k2.cif
_cod_data_source_block           mvr183
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (34 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (16 times).

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063412--7063414.cif.
;
_cod_original_cell_volume        1476.16(19)
_cod_database_code               7063412
loop_
_symmetry_equiv_pos_as_xyz
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.49271(12) 0.51820(10) 0.62938(11) 0.0422(4) Uani 1 1 d . . .
Mn2 Mn 0.41873(12) 0.04493(10) 0.45031(11) 0.0445(4) Uani 1 1 d . . .
S1 S 0.8899(4) 0.8741(3) 0.8281(4) 0.1007(13) Uani 1 1 d . . .
S2 S 0.0317(4) -0.3293(3) 0.2302(3) 0.0801(10) Uani 1 1 d . . .
O1 O 0.5239(7) 0.4275(6) 0.4983(7) 0.050(2) Uani 1 1 d . . .
O2 O 0.6036(7) 0.4363(6) 0.7159(7) 0.051(2) Uani 1 1 d . . .
O3 O 0.6168(8) 0.2966(6) 0.3604(7) 0.060(2) Uani 1 1 d . . .
O4 O 0.7738(8) 0.3110(7) 0.7975(7) 0.060(2) Uani 1 1 d . . .
O5 O 0.3100(8) 0.3606(6) 0.5591(7) 0.0499(19) Uani 1 1 d D . .
O6 O 0.3209(7) 0.1387(6) 0.3721(6) 0.0454(19) Uani 1 1 d . . .
O7 O 0.3782(8) 0.1202(6) 0.5763(7) 0.051(2) Uani 1 1 d . . .
O8 O 0.1427(8) 0.2589(7) 0.2928(7) 0.068(2) Uani 1 1 d . . .
O9 O 0.3019(8) 0.2614(7) 0.7269(7) 0.063(2) Uani 1 1 d . . .
O10 O 0.6061(8) 0.2067(6) 0.5401(7) 0.051(2) Uani 1 1 d D . .
N1 N 0.3578(8) 0.5932(7) 0.5388(7) 0.0362(19) Uani 1 1 d . . .
N2 N 0.4444(8) 0.6136(7) 0.7563(7) 0.038(2) Uani 1 1 d . . .
N3 N 0.6578(10) 0.6871(8) 0.7080(9) 0.060(3) Uani 1 1 d . . .
N4 N 0.4899(9) -0.0253(7) 0.3343(8) 0.048(2) Uani 1 1 d . . .
N5 N 0.5339(9) -0.0542(7) 0.5235(8) 0.050(2) Uani 1 1 d . . .
N6 N 0.2510(11) -0.1235(9) 0.3521(9) 0.071(3) Uani 1 1 d . . .
C1 C 0.4847(10) 0.4415(9) 0.4008(10) 0.037(3) Uani 1 1 d . . .
C2 C 0.5317(11) 0.3685(9) 0.3197(10) 0.043(3) Uani 1 1 d . . .
C3 C 0.4937(12) 0.3767(10) 0.2187(11) 0.060(3) Uani 1 1 d . . .
H3 H 0.5271 0.3296 0.1682 0.072 Uiso 1 1 calc R . .
C4 C 0.4064(12) 0.4522(10) 0.1850(10) 0.062(3) Uani 1 1 d . . .
H4 H 0.3817 0.4563 0.1137 0.074 Uiso 1 1 calc R . .
C5 C 0.3574(12) 0.5210(10) 0.2604(11) 0.058(3) Uani 1 1 d . . .
H5 H 0.2977 0.5713 0.2385 0.069 Uiso 1 1 calc R . .
C6 C 0.3941(12) 0.5181(9) 0.3692(10) 0.043(3) Uani 1 1 d . . .
C7 C 0.3321(12) 0.5860(9) 0.4395(10) 0.051(3) Uani 1 1 d . . .
H7 H 0.2677 0.6281 0.4090 0.061 Uiso 1 1 calc R . .
C8 C 0.2745(8) 0.6503(7) 0.6009(8) 0.048(2) Uani 1 1 d . . .
H8 H 0.2085 0.5786 0.5848 0.058 Uiso 1 1 calc R . .
C9 C 0.3635(8) 0.7090(7) 0.7297(7) 0.045(2) Uani 1 1 d . . .
H9 H 0.4257 0.7842 0.7466 0.054 Uiso 1 1 calc R . .
C10 C 0.2868(11) 0.7568(9) 0.8000(10) 0.058(3) Uani 1 1 d . . .
H10A H 0.3479 0.7992 0.8821 0.070 Uiso 1 1 calc R . .
H10B H 0.2260 0.6847 0.7881 0.070 Uiso 1 1 calc R . .
C11 C 0.2081(10) 0.8518(8) 0.7612(8) 0.071(3) Uani 1 1 d . . .
H11A H 0.1524 0.8760 0.8008 0.085 Uiso 1 1 calc R . .
H11B H 0.2701 0.9291 0.7838 0.085 Uiso 1 1 calc R . .
C12 C 0.1223(9) 0.7955(8) 0.6319(8) 0.069(3) Uani 1 1 d . . .
H12A H 0.0805 0.8612 0.6115 0.083 Uiso 1 1 calc R . .
H12B H 0.0522 0.7261 0.6114 0.083 Uiso 1 1 calc R . .
C13 C 0.1979(12) 0.7442(10) 0.5608(11) 0.062(3) Uani 1 1 d . . .
H13A H 0.2593 0.8148 0.5712 0.075 Uiso 1 1 calc R . .
H13B H 0.1362 0.7008 0.4789 0.075 Uiso 1 1 calc R . .
C14 C 0.4856(11) 0.6061(8) 0.8538(10) 0.048(3) Uani 1 1 d . . .
H14 H 0.4538 0.6562 0.9045 0.057 Uiso 1 1 calc R . .
C15 C 0.5758(10) 0.5292(9) 0.8956(10) 0.041(3) Uani 1 1 d . . .
C16 C 0.6115(13) 0.5354(10) 1.0062(11) 0.063(4) Uani 1 1 d . . .
H16 H 0.5725 0.5846 1.0506 0.076 Uiso 1 1 calc R . .
C17 C 0.7012(12) 0.4719(10) 1.0505(10) 0.062(3) Uani 1 1 d . . .
H17 H 0.7261 0.4780 1.1253 0.075 Uiso 1 1 calc R . .
C18 C 0.7564(12) 0.3953(10) 0.9795(11) 0.064(4) Uani 1 1 d . . .
H18 H 0.8182 0.3508 1.0095 0.076 Uiso 1 1 calc R . .
C19 C 0.7240(12) 0.3837(11) 0.8708(11) 0.052(3) Uani 1 1 d . . .
C20 C 0.6318(11) 0.4507(10) 0.8231(10) 0.044(3) Uani 1 1 d . . .
C21 C 0.6786(12) 0.2283(11) 0.2902(11) 0.076(4) Uani 1 1 d . . .
H21A H 0.6115 0.1659 0.2168 0.114 Uiso 1 1 calc R . .
H21B H 0.7390 0.1852 0.3293 0.114 Uiso 1 1 calc R . .
H21C H 0.7266 0.2878 0.2775 0.114 Uiso 1 1 calc R . .
C22 C 0.8663(14) 0.2416(12) 0.8361(12) 0.086(4) Uani 1 1 d . . .
H22A H 0.9467 0.2999 0.8995 0.129 Uiso 1 1 calc R . .
H22B H 0.8852 0.1892 0.7736 0.129 Uiso 1 1 calc R . .
H22C H 0.8310 0.1875 0.8618 0.129 Uiso 1 1 calc R . .
C23 C 0.7539(12) 0.7653(10) 0.7579(11) 0.059(3) Uani 1 1 d . . .
C24 C 0.2847(12) 0.1210(9) 0.2642(10) 0.045(3) Uani 1 1 d . . .
C25 C 0.1887(13) 0.1872(10) 0.2172(11) 0.047(3) Uani 1 1 d . . .
C26 C 0.1479(12) 0.1760(11) 0.1029(10) 0.062(3) Uani 1 1 d . . .
H26 H 0.0828 0.2174 0.0722 0.075 Uiso 1 1 calc R . .
C27 C 0.2046(13) 0.1042(10) 0.0385(10) 0.068(4) Uani 1 1 d . . .
H27 H 0.1802 0.0989 -0.0360 0.082 Uiso 1 1 calc R . .
C28 C 0.2989(13) 0.0380(10) 0.0815(11) 0.062(3) Uani 1 1 d . . .
H28 H 0.3356 -0.0120 0.0352 0.075 Uiso 1 1 calc R . .
C29 C 0.3392(12) 0.0462(9) 0.1956(10) 0.053(3) Uani 1 1 d . . .
C30 C 0.4423(12) -0.0175(9) 0.2364(10) 0.051(3) Uani 1 1 d . . .
H30 H 0.4789 -0.0578 0.1863 0.062 Uiso 1 1 calc R . .
C31 C 0.6059(8) -0.0780(7) 0.3776(7) 0.045(2) Uani 1 1 d . . .
H31 H 0.6821 -0.0058 0.4331 0.054 Uiso 1 1 calc R . .
C32 C 0.5783(9) -0.1470(7) 0.4436(8) 0.048(2) Uani 1 1 d . . .
H32 H 0.5028 -0.2198 0.3875 0.058 Uiso 1 1 calc R . .
C33 C 0.6968(11) -0.2015(9) 0.5014(10) 0.054(3) Uani 1 1 d . . .
H33A H 0.6731 -0.2495 0.5385 0.064 Uiso 1 1 calc R . .
H33B H 0.7724 -0.1317 0.5603 0.064 Uiso 1 1 calc R . .
C34 C 0.7335(10) -0.2909(8) 0.4069(9) 0.066(3) Uani 1 1 d . . .
H34A H 0.8117 -0.3212 0.4433 0.079 Uiso 1 1 calc R . .
H34B H 0.6609 -0.3653 0.3531 0.079 Uiso 1 1 calc R . .
C35 C 0.7607(9) -0.2232(8) 0.3412(9) 0.066(3) Uani 1 1 d . . .
H35A H 0.7801 -0.2831 0.2811 0.079 Uiso 1 1 calc R . .
H35B H 0.8386 -0.1537 0.3938 0.079 Uiso 1 1 calc R . .
C36 C 0.6440(12) -0.1688(9) 0.2855(10) 0.068(4) Uani 1 1 d . . .
H36A H 0.5684 -0.2387 0.2269 0.081 Uiso 1 1 calc R . .
H36B H 0.6675 -0.1219 0.2474 0.081 Uiso 1 1 calc R . .
C37 C 0.5676(11) -0.0422(9) 0.6297(11) 0.047(3) Uani 1 1 d . . .
H37 H 0.6263 -0.0913 0.6558 0.057 Uiso 1 1 calc R . .
C38 C 0.5225(12) 0.0399(9) 0.7104(10) 0.047(3) Uani 1 1 d . . .
C39 C 0.5725(13) 0.0394(11) 0.8224(11) 0.061(4) Uani 1 1 d . . .
H39 H 0.6341 -0.0101 0.8419 0.073 Uiso 1 1 calc R . .
C40 C 0.5310(14) 0.1104(10) 0.9006(11) 0.067(3) Uani 1 1 d . . .
H40 H 0.5645 0.1098 0.9738 0.080 Uiso 1 1 calc R . .
C41 C 0.4377(13) 0.1851(10) 0.8720(10) 0.062(3) Uani 1 1 d . . .
H41 H 0.4074 0.2318 0.9253 0.075 Uiso 1 1 calc R . .
C42 C 0.3908(12) 0.1891(10) 0.7648(11) 0.052(3) Uani 1 1 d . . .
C43 C 0.4304(13) 0.1144(10) 0.6786(12) 0.049(3) Uani 1 1 d . . .
C44 C 0.0374(14) 0.3262(11) 0.2515(12) 0.085(4) Uani 1 1 d . . .
H44A H 0.0699 0.3878 0.2310 0.128 Uiso 1 1 calc R . .
H44B H 0.0120 0.3697 0.3121 0.128 Uiso 1 1 calc R . .
H44C H -0.0385 0.2649 0.1846 0.128 Uiso 1 1 calc R . .
C45 C 0.2514(13) 0.3331(11) 0.8050(11) 0.083(4) Uani 1 1 d . . .
H45A H 0.2000 0.2751 0.8165 0.124 Uiso 1 1 calc R . .
H45B H 0.1959 0.3841 0.7728 0.124 Uiso 1 1 calc R . .
H45C H 0.3241 0.3885 0.8782 0.124 Uiso 1 1 calc R . .
C46 C 0.1600(12) -0.2067(11) 0.3013(10) 0.056(3) Uani 1 1 d . . .
C47 C 0.070(2) 0.683(2) -0.0139(18) 0.276(16) Uani 1 1 d . . .
H47A H 0.0602 0.7601 -0.0267 0.414 Uiso 1 1 calc R . .
H47B H 0.0551 0.6921 0.0520 0.414 Uiso 1 1 calc R . .
H47C H 0.0066 0.6110 -0.0815 0.414 Uiso 1 1 calc R . .
C48 C 0.2039(16) 0.6633(16) 0.0081(14) 0.101(5) Uani 1 1 d . . .
N7 N 0.3063(15) 0.6540(12) 0.0254(13) 0.115(5) Uani 1 1 d . . .
C49 C 0.844(2) 0.8600(18) 0.0766(16) 0.181(9) Uani 1 1 d . . .
H49A H 0.8545 0.8020 0.1136 0.272 Uiso 1 1 calc R . .
H49B H 0.9190 0.9313 0.1218 0.272 Uiso 1 1 calc R . .
H49C H 0.8378 0.8156 0.0002 0.272 Uiso 1 1 calc R . .
C50 C 0.729(2) 0.9047(15) 0.0682(15) 0.145(9) Uani 1 1 d . . .
N8 N 0.6320(18) 0.9327(12) 0.0580(12) 0.138(6) Uani 1 1 d . . .
C51 C 0.8739(18) 0.4724(14) 0.6507(17) 0.156(9) Uani 1 1 d . . .
H51A H 0.9465 0.5102 0.7275 0.234 Uiso 1 1 calc R . .
H51B H 0.8267 0.3927 0.6385 0.234 Uiso 1 1 calc R . .
H51C H 0.8145 0.5302 0.6426 0.234 Uiso 1 1 calc R . .
C52 C 0.9250(17) 0.4485(14) 0.5654(19) 0.111(6) Uani 1 1 d . . .
N9 N 0.964(2) 0.4454(15) 0.5018(17) 0.190(9) Uani 1 1 d . . .
C53 C 1.0395(16) 0.0911(15) 0.4471(14) 0.127(6) Uani 1 1 d . . .
H53A H 1.1342 0.1005 0.4851 0.191 Uiso 1 1 calc R . .
H53B H 1.0195 0.1543 0.4160 0.191 Uiso 1 1 calc R . .
H53C H 1.0001 0.0065 0.3850 0.191 Uiso 1 1 calc R . .
C54 C 0.9885(18) 0.1083(14) 0.5267(17) 0.130(8) Uani 1 1 d . . .
N10 N 0.9496(17) 0.1306(17) 0.5924(17) 0.201(9) Uani 1 1 d . . .
H5A H 0.267(6) 0.310(4) 0.4877(19) 0.04(2) Uiso 1 1 d D . .
H5B H 0.342(5) 0.310(4) 0.593(3) 0.017(17) Uiso 1 1 d D . .
H10C H 0.596(9) 0.267(6) 0.593(5) 0.10(4) Uiso 1 1 d D . .
H10D H 0.618(17) 0.243(9) 0.499(10) 0.28(9) Uiso 1 1 d 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'
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'
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
O2 Mn1 O1 92.0(3) . . y
O2 Mn1 N2 92.5(3) . . y
O1 Mn1 N2 174.9(4) . . y
O2 Mn1 N1 173.0(4) . . y
O1 Mn1 N1 90.8(3) . . y
N2 Mn1 N1 84.5(4) . . y
O2 Mn1 N3 91.8(4) . . y
O1 Mn1 N3 95.2(3) . . y
N2 Mn1 N3 87.0(4) . . y
N1 Mn1 N3 94.2(3) . . y
O2 Mn1 O5 91.2(3) . . y
O1 Mn1 O5 90.8(3) . . y
N2 Mn1 O5 86.7(3) . . y
N1 Mn1 O5 82.4(3) . . y
N3 Mn1 O5 173.1(3) . . y
O6 Mn2 O7 92.9(3) . . y
O6 Mn2 N5 173.7(4) . . y
O7 Mn2 N5 92.7(3) . . y
O6 Mn2 N4 91.8(3) . . y
O7 Mn2 N4 171.5(4) . . y
N5 Mn2 N4 82.2(4) . . y
O6 Mn2 N6 92.5(4) . . y
O7 Mn2 N6 95.7(4) . . y
N5 Mn2 N6 89.9(4) . . y
N4 Mn2 N6 91.2(4) . . y
O6 Mn2 O10 89.6(3) . . y
O7 Mn2 O10 90.7(3) . . y
N5 Mn2 O10 87.4(3) . . y
N4 Mn2 O10 82.2(3) . . y
N6 Mn2 O10 173.1(4) . . y
C1 O1 Mn1 128.6(6) . . ?
C20 O2 Mn1 128.5(7) . . ?
C2 O3 C21 117.1(9) . . ?
C19 O4 C22 118.8(10) . . ?
Mn1 O5 H5A 123(5) . . ?
Mn1 O5 H5B 103(3) . . ?
H5A O5 H5B 104(3) . . ?
C24 O6 Mn2 128.4(6) . . ?
C43 O7 Mn2 128.7(7) . . ?
C25 O8 C44 118.2(9) . . ?
C42 O9 C45 116.2(10) . . ?
Mn2 O10 H10C 106(6) . . ?
Mn2 O10 H10D 117(10) . . ?
H10C O10 H10D 104(3) . . ?
C7 N1 C8 122.1(9) . . ?
C7 N1 Mn1 127.2(8) . . ?
C8 N1 Mn1 110.3(6) . . ?
C14 N2 C9 122.4(8) . . ?
C14 N2 Mn1 125.7(7) . . ?
C9 N2 Mn1 111.6(6) . . ?
C23 N3 Mn1 169.9(9) . . y
C30 N4 C31 124.9(9) . . ?
C30 N4 Mn2 123.0(8) . . ?
C31 N4 Mn2 112.0(7) . . ?
C37 N5 C32 122.9(9) . . ?
C37 N5 Mn2 124.9(7) . . ?
C32 N5 Mn2 112.2(6) . . ?
C46 N6 Mn2 176.6(10) . . y
O1 C1 C6 124.0(10) . . ?
O1 C1 C2 117.4(9) . . ?
C6 C1 C2 118.6(11) . . ?
C3 C2 O3 127.3(10) . . ?
C3 C2 C1 120.2(10) . . ?
O3 C2 C1 112.5(10) . . ?
C2 C3 C4 123.0(11) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.9(12) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 122.3(12) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.0(11) . . ?
C5 C6 C7 118.9(11) . . ?
C1 C6 C7 123.0(12) . . ?
N1 C7 C6 125.2(11) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 N1 108.1(7) . . ?
C9 C8 C13 112.4(7) . . ?
N1 C8 C13 114.8(8) . . ?
C9 C8 H8 107.1 . . ?
N1 C8 H8 107.1 . . ?
C13 C8 H8 107.1 . . ?
N2 C9 C8 107.4(6) . . ?
N2 C9 C10 115.6(8) . . ?
C8 C9 C10 112.2(7) . . ?
N2 C9 H9 107.1 . . ?
C8 C9 H9 107.1 . . ?
C10 C9 H9 107.1 . . ?
C9 C10 C11 109.1(9) . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 112.2(7) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 113.7(9) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C8 108.9(9) . . ?
C12 C13 H13A 109.9 . . ?
C8 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C8 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C15 128.2(10) . . ?
N2 C14 H14 115.9 . . ?
C15 C14 H14 115.9 . . ?
C16 C15 C20 120.6(10) . . ?
C16 C15 C14 120.0(10) . . ?
C20 C15 C14 119.4(10) . . ?
C17 C16 C15 121.6(11) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 117.8(12) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 123.4(11) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 O4 126.2(11) . . ?
C18 C19 C20 119.8(11) . . ?
O4 C19 C20 114.0(11) . . ?
O2 C20 C19 117.5(10) . . ?
O2 C20 C15 125.7(10) . . ?
C19 C20 C15 116.8(11) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 S1 179.5(12) . . y
O6 C24 C29 123.5(10) . . ?
O6 C24 C25 118.1(10) . . ?
C29 C24 C25 118.3(11) . . ?
O8 C25 C26 125.4(10) . . ?
O8 C25 C24 113.3(11) . . ?
C26 C25 C24 121.3(11) . . ?
C27 C26 C25 119.1(11) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.2(12) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 120.4(11) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.6(11) . . ?
C24 C29 C30 123.1(11) . . ?
C28 C29 C30 117.2(11) . . ?
N4 C30 C29 127.1(11) . . ?
N4 C30 H30 116.5 . . ?
C29 C30 H30 116.5 . . ?
N4 C31 C32 106.6(7) . . ?
N4 C31 C36 116.1(8) . . ?
C32 C31 C36 110.2(7) . . ?
N4 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C36 C31 H31 107.9 . . ?
N5 C32 C31 105.5(6) . . ?
N5 C32 C33 115.7(8) . . ?
C31 C32 C33 112.6(8) . . ?
N5 C32 H32 107.6 . . ?
C31 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 C34 108.8(8) . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C35 C34 C33 111.6(8) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 112.2(9) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 110.7(9) . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N5 C37 C38 126.3(10) . . ?
N5 C37 H37 116.8 . . ?
C38 C37 H37 116.8 . . ?
C43 C38 C39 121.2(11) . . ?
C43 C38 C37 121.6(11) . . ?
C39 C38 C37 117.3(11) . . ?
C40 C39 C38 120.4(11) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.4(12) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.9(11) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 O9 125.8(10) . . ?
C41 C42 C43 121.8(11) . . ?
O9 C42 C43 112.5(11) . . ?
O7 C43 C38 125.2(11) . . ?
O7 C43 C42 118.4(11) . . ?
C38 C43 C42 116.4(12) . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 S2 178.1(11) . . y
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C48 C47 177(2) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C49 176(2) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 C51 171(2) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 C53 175(2) . . ?
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 O2 1.892(8) . y
Mn1 O1 1.904(7) . y
Mn1 N2 1.987(8) . y
Mn1 N1 1.992(8) . y
Mn1 N3 2.222(9) . y
Mn1 O5 2.291(7) . y
Mn2 O6 1.875(7) . y
Mn2 O7 1.879(7) . y
Mn2 N5 1.972(9) . y
Mn2 N4 1.993(9) . y
Mn2 N6 2.207(10) . y
Mn2 O10 2.309(7) . y
S1 C23 1.615(12) . y
S2 C46 1.647(12) . y
O1 C1 1.311(12) . ?
O2 C20 1.326(13) . ?
O3 C2 1.368(13) . ?
O3 C21 1.431(12) . ?
O4 C19 1.376(13) . ?
O4 C22 1.387(12) . ?
O5 H5A 0.850(19) . ?
O5 H5B 0.866(19) . ?
O6 C24 1.308(12) . ?
O7 C43 1.324(14) . ?
O8 C25 1.363(14) . ?
O8 C44 1.472(13) . ?
O9 C42 1.384(14) . ?
O9 C45 1.424(12) . ?
O10 H10C 0.86(2) . ?
O10 H10D 0.86(2) . ?
N1 C7 1.252(13) . ?
N1 C8 1.519(10) . ?
N2 C14 1.274(13) . ?
N2 C9 1.502(11) . ?
N3 C23 1.149(12) . y
N4 C30 1.279(13) . ?
N4 C31 1.455(11) . ?
N5 C37 1.310(13) . ?
N5 C32 1.486(10) . ?
N6 C46 1.143(12) . y
C1 C6 1.410(14) . ?
C1 C2 1.430(14) . ?
C2 C3 1.327(15) . ?
C3 C4 1.385(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.504(11) . ?
C8 C13 1.526(13) . ?
C8 H8 0.9800 . ?
C9 C10 1.515(12) . ?
C9 H9 0.9800 . ?
C10 C11 1.540(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.504(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.451(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(15) . ?
C15 C20 1.444(14) . ?
C16 C17 1.343(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.348(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C29 1.382(15) . ?
C24 C25 1.422(16) . ?
C25 C26 1.409(16) . ?
C26 C27 1.350(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.418(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.426(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.512(11) . ?
C31 C36 1.541(12) . ?
C31 H31 0.9800 . ?
C32 C33 1.541(13) . ?
C32 H32 0.9800 . ?
C33 C34 1.548(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.496(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.517(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.448(14) . ?
C37 H37 0.9300 . ?
C38 C43 1.403(16) . ?
C38 C39 1.421(15) . ?
C39 C40 1.351(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.429(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C48 1.45(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N7 1.095(17) . ?
C49 C50 1.38(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N8 1.12(2) . ?
C51 C52 1.45(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N9 1.12(2) . ?
C53 C54 1.39(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N10 1.11(2) . ?
