#------------------------------------------------------------------------------
#$Date: 2023-03-06 01:21:17 +0200 (Mon, 06 Mar 2023) $
#$Revision: 281640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568603.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_1568603
loop_
_publ_author_name
'Dubskikh, Vadim A.'
'Kolosov, Aleksei A.'
'Lysova, Anna A.'
'Samsonenko, Denis G.'
'Lavrov, Alexander N.'
'Kovalenko, Konstantin A.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 A Series of Metal--Organic Frameworks with 2,2′-Bipyridyl
 Derivatives: Synthesis vs. Structure Relationships, Adsorption, and
 Magnetic Studies
;
_journal_issue                   5
_journal_name_full               Molecules
_journal_page_first              2139
_journal_paper_doi               10.3390/molecules28052139
_journal_volume                  28
_journal_year                    2023
_chemical_formula_sum            'C38 H34 Mn2 N4 O10 S4'
_chemical_formula_weight         944.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.678(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9591(5)
_cell_length_b                   17.0850(6)
_cell_length_c                   17.8936(7)
_cell_measurement_reflns_used    11263
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.62
_cell_volume                     4423.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98 (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98 (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98 (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.163
_diffrn_reflns_theta_min         1.844
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98 (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0409
_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)+(0.0707P)²+4.0804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8392
_reflns_number_total             9914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5-final.cif
_cod_data_source_block           ssm7a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568603
_shelx_shelxl_version_number     2018/3
_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   0.810
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.29382(2) 0.44063(2) 0.35434(2) 0.01769(9) Uani 1 1 d . . . . .
Mn2 Mn 0.12722(2) 0.53354(2) 0.44750(2) 0.01745(10) Uani 1 1 d . . . . .
O1D O 0.09915(14) 0.66193(11) 0.43929(12) 0.0339(4) Uani 1 1 d . . . . .
C11D C 0.0501(2) 0.68379(17) 0.48271(18) 0.0376(7) Uani 1 1 d . . . . .
H11D H 0.002295 0.649694 0.488782 0.045 Uiso 1 1 calc R U . . .
N1D N 0.0602(2) 0.75090(16) 0.52065(17) 0.0478(7) Uani 1 1 d . . . . .
C12D C -0.0016(3) 0.7702(3) 0.5705(3) 0.0776(14) Uani 1 1 d . . . . .
H2DA H 0.035346 0.778911 0.623520 0.116 Uiso 1 1 calc R U . . .
H2DB H -0.044564 0.726785 0.569913 0.116 Uiso 1 1 calc R U . . .
H2DC H -0.036529 0.817761 0.551337 0.116 Uiso 1 1 calc R U . . .
C13D C 0.1367(3) 0.8038(2) 0.5205(3) 0.0620(10) Uani 1 1 d . . . . .
H3DA H 0.175391 0.809546 0.573307 0.093 Uiso 1 1 calc R U . . .
H3DB H 0.112256 0.855015 0.500713 0.093 Uiso 1 1 calc R U . . .
H3DC H 0.173771 0.782217 0.487429 0.093 Uiso 1 1 calc R U . . .
O11 O 0.37219(12) 0.52648(10) 0.42438(10) 0.0265(4) Uani 1 1 d . . . . .
O12 O 0.27019(12) 0.56393(12) 0.48967(11) 0.0324(4) Uani 1 1 d . . . . .
O13 O 0.66138(11) 0.99222(10) 0.83567(9) 0.0213(3) Uani 1 1 d . . . . .
O14 O 0.73694(13) 0.97565(11) 0.74608(11) 0.0300(4) Uani 1 1 d . . . . .
C10 C 0.34559(16) 0.56864(14) 0.47245(13) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.41096(16) 0.63011(14) 0.51114(13) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.49840(16) 0.64382(14) 0.50455(14) 0.0218(5) Uani 1 1 d . . . . .
H12 H 0.527610 0.613727 0.472853 0.026 Uiso 1 1 calc R U . . .
C13 C 0.54048(16) 0.70726(14) 0.54975(14) 0.0219(5) Uani 1 1 d . . . . .
H13 H 0.601504 0.724461 0.552047 0.026 Uiso 1 1 calc R U . . .
C14 C 0.48501(15) 0.74180(14) 0.59008(13) 0.0202(5) Uani 1 1 d . . . . .
C15 C 0.51035(16) 0.80432(14) 0.64590(14) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.46747(18) 0.82857(16) 0.70084(16) 0.0290(6) Uani 1 1 d . . . . .
H16 H 0.409839 0.808275 0.705099 0.035 Uiso 1 1 calc R U . . .
C17 C 0.51682(17) 0.88643(15) 0.75045(15) 0.0262(5) Uani 1 1 d . . . . .
H17 H 0.496508 0.909077 0.791771 0.031 Uiso 1 1 calc R U . . .
C18 C 0.59700(17) 0.90627(14) 0.73250(14) 0.0220(5) Uani 1 1 d . . . . .
C19 C 0.66942(16) 0.96053(13) 0.77264(14) 0.0205(5) Uani 1 1 d . . . . .
S11 S 0.37906(4) 0.69581(4) 0.57261(4) 0.02539(14) Uani 1 1 d . . . . .
S12 S 0.61190(4) 0.85491(4) 0.65367(4) 0.02407(14) Uani 1 1 d . . . . .
O21 O 0.27458(12) 0.37030(10) 0.44730(10) 0.0265(4) Uani 1 1 d . . . . .
O22 O 0.13936(11) 0.41006(10) 0.46563(10) 0.0245(4) Uani 1 1 d . . . . .
O23 O 0.37157(13) 0.04967(12) 0.93382(10) 0.0315(4) Uani 1 1 d . . . . .
O24 O 0.48269(11) -0.01923(9) 0.90125(9) 0.0203(3) Uani 1 1 d . . . . .
C20 C 0.21403(16) 0.37338(13) 0.48482(13) 0.0205(5) Uani 1 1 d . . . . .
C21 C 0.23163(16) 0.32794(14) 0.55784(14) 0.0228(5) Uani 1 1 d . . . . .
C22 C 0.18541(19) 0.33184(17) 0.61429(16) 0.0313(6) Uani 1 1 d . . . . .
H22 H 0.133812 0.365044 0.611874 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2225(2) 0.28122(18) 0.67670(17) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.198059 0.276400 0.720558 0.043 Uiso 1 1 calc R U . . .
C24 C 0.29718(18) 0.23984(15) 0.66772(14) 0.0262(5) Uani 1 1 d . . . . .
C25 C 0.35205(18) 0.18174(15) 0.71848(14) 0.0261(5) Uani 1 1 d . . . . .
C26 C 0.4314(2) 0.14569(18) 0.71186(17) 0.0353(7) Uani 1 1 d . . . . .
H26 H 0.460702 0.156947 0.671782 0.042 Uiso 1 1 calc R U . . .
C27 C 0.46522(19) 0.09028(16) 0.77039(16) 0.0306(6) Uani 1 1 d . . . . .
H27 H 0.519412 0.060048 0.773836 0.037 Uiso 1 1 calc R U . . .
C28 C 0.41175(16) 0.08466(14) 0.82167(14) 0.0217(5) Uani 1 1 d . . . . .
C29 C 0.42401(16) 0.03449(14) 0.89149(13) 0.0201(5) Uani 1 1 d . . . . .
S21 S 0.32239(4) 0.26344(4) 0.58179(4) 0.02781(15) Uani 1 1 d . . . . .
S22 S 0.31952(4) 0.14815(4) 0.79840(4) 0.02836(15) Uani 1 1 d . . . . .
N1 N 0.41479(14) 0.42282(12) 0.30323(12) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.26119(16) 0.33692(13) 0.27741(13) 0.0293(5) Uani 1 1 d . . . . .
C101 C 0.49056(18) 0.46680(16) 0.31965(16) 0.0291(6) Uani 1 1 d . . . . .
H101 H 0.496667 0.504558 0.359603 0.035 Uiso 1 1 calc R U . . .
C102 C 0.5615(2) 0.46149(19) 0.28252(19) 0.0393(7) Uani 1 1 d . . . . .
C103 C 0.5509(2) 0.4049(2) 0.2247(2) 0.0460(8) Uani 1 1 d . . . . .
H103 H 0.597490 0.398411 0.197635 0.055 Uiso 1 1 calc R U . . .
C104 C 0.4726(2) 0.3581(2) 0.20655(18) 0.0427(7) Uani 1 1 d . . . . .
H104 H 0.465120 0.319642 0.167067 0.051 Uiso 1 1 calc R U . . .
C105 C 0.4054(2) 0.36797(16) 0.24664(15) 0.0308(6) Uani 1 1 d . . . . .
C106 C 0.6450(2) 0.5128(2) 0.3063(2) 0.0553(9) Uani 1 1 d . . . . .
H10A H 0.675405 0.516290 0.263902 0.083 Uiso 1 1 calc R U . . .
H10B H 0.688006 0.490487 0.351941 0.083 Uiso 1 1 calc R U . . .
H10C H 0.626223 0.565212 0.318561 0.083 Uiso 1 1 calc R U . . .
C107 C 0.18713(19) 0.29264(16) 0.27141(17) 0.0327(6) Uani 1 1 d . . . . .
H107 H 0.147389 0.304593 0.303676 0.039 Uiso 1 1 calc R U . . .
C108 C 0.1638(2) 0.22981(17) 0.22099(18) 0.0396(7) Uani 1 1 d . . . . .
C109 C 0.2240(2) 0.21446(19) 0.17422(18) 0.0451(8) Uani 1 1 d . . . . .
H109 H 0.210588 0.172898 0.137824 0.054 Uiso 1 1 calc R U . . .
C110 C 0.3024(2) 0.25871(18) 0.18024(17) 0.0394(7) Uani 1 1 d . . . . .
H110 H 0.343209 0.247804 0.148593 0.047 Uiso 1 1 calc R U . . .
C111 C 0.3208(2) 0.31937(16) 0.23320(15) 0.0304(6) Uani 1 1 d . . . . .
C112 C 0.0819(3) 0.1789(2) 0.2195(2) 0.0558(10) Uani 1 1 d . . . . .
H11A H 0.101157 0.123906 0.223737 0.084 Uiso 1 1 calc R U . . .
H11B H 0.034971 0.186953 0.170858 0.084 Uiso 1 1 calc R U . . .
H11C H 0.056096 0.192523 0.262961 0.084 Uiso 1 1 calc R U . . .
O2D O 0.9947(5) 0.0056(5) 0.5470(5) 0.1058(16) Uani 0.5 1 d D U P A -1
C21D C 0.9305(7) -0.0209(7) 0.5756(6) 0.0908(14) Uani 0.5 1 d D U P A -1
H21D H 0.934782 -0.013943 0.629048 0.109 Uiso 0.5 1 calc R U P A -1
N2D N 0.8604(6) -0.0570(5) 0.5330(4) 0.0869(13) Uani 0.5 1 d D U P A -1
C22D C 0.7940(7) -0.0898(7) 0.5675(6) 0.0881(15) Uani 0.5 1 d D U P A -1
H22A H 0.731883 -0.076504 0.536700 0.132 Uiso 0.5 1 calc R U P A -1
H22B H 0.802946 -0.068921 0.619897 0.132 Uiso 0.5 1 calc R U P A -1
H22C H 0.801216 -0.146848 0.569926 0.132 Uiso 0.5 1 calc R U P A -1
C23D C 0.8493(7) -0.0705(7) 0.4532(5) 0.0939(15) Uani 0.5 1 d D U P A -1
H23A H 0.792309 -0.045381 0.423786 0.141 Uiso 0.5 1 calc R U P A -1
H23B H 0.845751 -0.126956 0.443120 0.141 Uiso 0.5 1 calc R U P A -1
H23C H 0.902175 -0.048573 0.437309 0.141 Uiso 0.5 1 calc R U P A -1
O3D O 0.6657(9) 0.0978(8) 0.5035(8) 0.0886(16) Uani 0.25 1 d D U P B 2
C31D C 0.7183(13) 0.0539(11) 0.5511(9) 0.0871(13) Uani 0.25 1 d D U P B 2
H31D H 0.723611 0.060856 0.604722 0.105 Uiso 0.25 1 calc R U P B 2
N3D N 0.7652(11) -0.0002(9) 0.5291(7) 0.0874(13) Uani 0.25 1 d D U P B 2
C32D C 0.8271(14) -0.0442(12) 0.5861(10) 0.0897(15) Uani 0.25 1 d D U P B 2
H32A H 0.874363 -0.067645 0.563819 0.135 Uiso 0.25 1 calc R U P B 2
H32B H 0.793316 -0.085756 0.604993 0.135 Uiso 0.25 1 calc R U P B 2
H32C H 0.856856 -0.009906 0.629097 0.135 Uiso 0.25 1 calc R U P B 2
C33D C 0.7594(14) -0.0161(11) 0.4511(8) 0.0886(14) Uani 0.25 1 d D U P B 2
H33A H 0.743677 -0.071348 0.440359 0.133 Uiso 0.25 1 calc R U P B 2
H33B H 0.818960 -0.004876 0.440060 0.133 Uiso 0.25 1 calc R U P B 2
H33C H 0.711398 0.016853 0.418515 0.133 Uiso 0.25 1 calc R U P B 2
O4D O 0.6905(9) 0.0752(8) 0.4402(7) 0.0862(16) Uani 0.25 1 d D U P C -3
C41D C 0.6169(11) 0.0466(12) 0.4529(10) 0.0877(14) Uani 0.25 1 d D U P C -3
H41D H 0.580542 0.013150 0.414578 0.105 Uiso 0.25 1 calc R U P C -3
N4D N 0.5883(9) 0.0596(9) 0.5135(8) 0.0849(15) Uani 0.25 1 d D U P C -3
C42D C 0.4989(10) 0.0409(12) 0.5227(12) 0.089(2) Uani 0.25 1 d D U P C -3
H42A H 0.503549 0.027762 0.576897 0.134 Uiso 0.25 1 calc R U P C -3
H42B H 0.473878 -0.003891 0.489930 0.134 Uiso 0.25 1 calc R U P C -3
H42C H 0.457902 0.086089 0.507776 0.134 Uiso 0.25 1 calc R U P C -3
C43D C 0.6406(12) 0.1110(12) 0.5703(9) 0.0890(17) Uani 0.25 1 d D U P C -3
H43A H 0.601454 0.154543 0.578342 0.133 Uiso 0.25 1 calc R U P C -3
H43B H 0.693151 0.131410 0.552916 0.133 Uiso 0.25 1 calc R U P C -3
H43C H 0.663364 0.082471 0.618959 0.133 Uiso 0.25 1 calc R U P C -3
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
O11 Mn1 O13 94.05(7) . 4_575 ?
O11 Mn1 O14 95.56(7) . 4_575 ?
O11 Mn1 O21 95.40(7) . . ?
O11 Mn1 N1 87.24(7) . . ?
O11 Mn1 N2 159.25(8) . . ?
O13 Mn1 O14 56.74(6) 4_575 4_575 ?
O13 Mn1 N1 141.46(7) 4_575 . ?
O21 Mn1 O13 96.67(6) . 4_575 ?
O21 Mn1 O14 151.86(7) . 4_575 ?
O21 Mn1 N1 121.60(7) . . ?
O21 Mn1 N2 88.97(8) . . ?
N1 Mn1 O14 84.77(7) . 4_575 ?
N2 Mn1 O13 105.60(8) . 4_575 ?
N2 Mn1 O14 89.88(8) . 4_575 ?
N2 Mn1 N1 73.30(8) . . ?
O12 Mn2 O1D 86.52(8) . . ?
O12 Mn2 O13 85.91(7) . 4_575 ?
O13 Mn2 O1D 102.53(7) 4_575 . ?
O22 Mn2 O1D 171.38(7) . . ?
O22 Mn2 O12 98.45(7) . . ?
O22 Mn2 O13 84.92(6) . 4_575 ?
O22 Mn2 O23 89.86(7) . 2_556 ?
O23 Mn2 O1D 83.83(8) 2_556 . ?
O23 Mn2 O12 82.09(7) 2_556 . ?
O23 Mn2 O13 166.07(7) 2_556 4_575 ?
O24 Mn2 O1D 86.07(7) 4_565 . ?
O24 Mn2 O12 172.39(7) 4_565 . ?
O24 Mn2 O13 94.00(6) 4_565 4_575 ?
O24 Mn2 O22 89.11(6) 4_565 . ?
O24 Mn2 O23 98.83(7) 4_565 2_556 ?
C11D O1D Mn2 112.48(18) . . ?
O1D C11D H11D 117.7 . . ?
O1D C11D N1D 124.7(3) . . ?
N1D C11D H11D 117.7 . . ?
C11D N1D C12D 119.8(3) . . ?
C11D N1D C13D 121.6(3) . . ?
C13D N1D C12D 118.3(3) . . ?
N1D C12D H2DA 109.5 . . ?
N1D C12D H2DB 109.5 . . ?
N1D C12D H2DC 109.5 . . ?
H2DA C12D H2DB 109.5 . . ?
H2DA C12D H2DC 109.5 . . ?
H2DB C12D H2DC 109.5 . . ?
N1D C13D H3DA 109.5 . . ?
N1D C13D H3DB 109.5 . . ?
N1D C13D H3DC 109.5 . . ?
H3DA C13D H3DB 109.5 . . ?
H3DA C13D H3DC 109.5 . . ?
H3DB C13D H3DC 109.5 . . ?
C10 O11 Mn1 125.80(16) . . ?
C10 O12 Mn2 144.52(17) . . ?
Mn2 O13 Mn1 111.24(7) 4_676 4_676 ?
C19 O13 Mn1 94.07(14) . 4_676 ?
C19 O13 Mn2 142.98(15) . 4_676 ?
C19 O14 Mn1 88.36(14) . 4_676 ?
O11 C10 C11 116.0(2) . . ?
O12 C10 O11 126.4(2) . . ?
O12 C10 C11 117.5(2) . . ?
C10 C11 S11 120.25(17) . . ?
C12 C11 C10 128.0(2) . . ?
C12 C11 S11 111.76(18) . . ?
C11 C12 H12 123.7 . . ?
C11 C12 C13 112.5(2) . . ?
C13 C12 H12 123.7 . . ?
C12 C13 H13 123.4 . . ?
C14 C13 C12 113.3(2) . . ?
C14 C13 H13 123.4 . . ?
C13 C14 C15 126.6(2) . . ?
C13 C14 S11 111.17(17) . . ?
C15 C14 S11 121.99(18) . . ?
C14 C15 S12 119.86(18) . . ?
C16 C15 C14 129.2(2) . . ?
C16 C15 S12 110.79(18) . . ?
C15 C16 H16 123.2 . . ?
C15 C16 C17 113.6(2) . . ?
C17 C16 H16 123.2 . . ?
C16 C17 H17 123.9 . . ?
C18 C17 C16 112.3(2) . . ?
C18 C17 H17 123.9 . . ?
C17 C18 C19 128.8(2) . . ?
C17 C18 S12 111.78(18) . . ?
C19 C18 S12 119.32(18) . . ?
O13 C19 C18 118.3(2) . . ?
O14 C19 O13 120.8(2) . . ?
O14 C19 C18 120.9(2) . . ?
C11 S11 C14 91.27(11) . . ?
C15 S12 C18 91.56(12) . . ?
C20 O21 Mn1 130.64(16) . . ?
C20 O22 Mn2 124.93(15) . . ?
C29 O23 Mn2 136.71(16) . 2_546 ?
C29 O24 Mn2 138.37(15) . 4_666 ?
O21 C20 C21 117.2(2) . . ?
O22 C20 O21 126.0(2) . . ?
O22 C20 C21 116.8(2) . . ?
C20 C21 S21 120.53(18) . . ?
C22 C21 C20 128.1(2) . . ?
C22 C21 S21 111.36(18) . . ?
C21 C22 H22 123.7 . . ?
C21 C22 C23 112.6(2) . . ?
C23 C22 H22 123.7 . . ?
C22 C23 H23 123.4 . . ?
C24 C23 C22 113.2(2) . . ?
C24 C23 H23 123.4 . . ?
C23 C24 C25 129.1(2) . . ?
C23 C24 S21 110.77(19) . . ?
C25 C24 S21 120.14(19) . . ?
C24 C25 S22 120.91(19) . . ?
C26 C25 C24 128.2(2) . . ?
C26 C25 S22 110.85(19) . . ?
C25 C26 H26 123.4 . . ?
C25 C26 C27 113.2(2) . . ?
C27 C26 H26 123.4 . . ?
C26 C27 H27 123.6 . . ?
C28 C27 C26 112.7(2) . . ?
C28 C27 H27 123.6 . . ?
C27 C28 C29 129.5(2) . . ?
C27 C28 S22 111.31(18) . . ?
C29 C28 S22 119.14(17) . . ?
O23 C29 O24 126.5(2) . . ?
O23 C29 C28 115.3(2) . . ?
O24 C29 C28 118.2(2) . . ?
C21 S21 C24 92.00(12) . . ?
C28 S22 C25 91.89(12) . . ?
C101 N1 Mn1 124.29(18) . . ?
C101 N1 C105 118.4(2) . . ?
C105 N1 Mn1 117.01(17) . . ?
C107 N2 Mn1 123.68(18) . . ?
C107 N2 C111 118.9(2) . . ?
C111 N2 Mn1 117.41(18) . . ?
N1 C101 H101 117.7 . . ?
N1 C101 C102 124.7(3) . . ?
C102 C101 H101 117.7 . . ?
C101 C102 C103 116.2(3) . . ?
C101 C102 C106 120.6(3) . . ?
C103 C102 C106 123.1(3) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.2(3) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 120.4 . . ?
C105 C104 C103 119.3(3) . . ?
C105 C104 H104 120.4 . . ?
N1 C105 C104 121.2(3) . . ?
N1 C105 C111 115.5(2) . . ?
C104 C105 C111 123.3(3) . . ?
C102 C106 H10A 109.5 . . ?
C102 C106 H10B 109.5 . . ?
C102 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
N2 C107 H107 117.9 . . ?
N2 C107 C108 124.2(3) . . ?
C108 C107 H107 117.9 . . ?
C107 C108 C109 116.0(3) . . ?
C107 C108 C112 122.1(3) . . ?
C109 C108 C112 121.9(3) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 C108 121.0(3) . . ?
C110 C109 H109 119.5 . . ?
C109 C110 H110 120.6 . . ?
C109 C110 C111 118.9(3) . . ?
C111 C110 H110 120.6 . . ?
N2 C111 C105 116.0(2) . . ?
N2 C111 C110 121.0(3) . . ?
C110 C111 C105 123.0(3) . . ?
C108 C112 H11A 109.5 . . ?
C108 C112 H11B 109.5 . . ?
C108 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
O2D C21D H21D 119.5 . . ?
O2D C21D N2D 120.9(9) . . ?
N2D C21D H21D 119.5 . . ?
C21D N2D C22D 119.3(8) . . ?
C21D N2D C23D 123.0(8) . . ?
C22D N2D C23D 117.5(8) . . ?
N2D C22D H22A 109.5 . . ?
N2D C22D H22B 109.5 . . ?
N2D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2D C23D H23A 109.5 . . ?
N2D C23D H23B 109.5 . . ?
N2D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
O3D C31D H31D 119.3 . . ?
O3D C31D N3D 121.5(12) . . ?
N3D C31D H31D 119.3 . . ?
C31D N3D C32D 118.3(10) . . ?
C31D N3D C33D 123.0(10) . . ?
C33D N3D C32D 118.7(11) . . ?
N3D C32D H32A 109.5 . . ?
N3D C32D H32B 109.5 . . ?
N3D C32D H32C 109.5 . . ?
H32A C32D H32B 109.5 . . ?
H32A C32D H32C 109.5 . . ?
H32B C32D H32C 109.5 . . ?
N3D C33D H33A 109.5 . . ?
N3D C33D H33B 109.5 . . ?
N3D C33D H33C 109.5 . . ?
H33A C33D H33B 109.5 . . ?
H33A C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
O4D C41D H41D 117.6 . . ?
O4D C41D N4D 124.8(12) . . ?
N4D C41D H41D 117.6 . . ?
C41D N4D C42D 125.6(10) . . ?
C41D N4D C43D 118.2(10) . . ?
C43D N4D C42D 114.7(10) . . ?
N4D C42D H42A 109.5 . . ?
N4D C42D H42B 109.5 . . ?
N4D C42D H42C 109.5 . . ?
H42A C42D H42B 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
N4D C43D H43A 109.5 . . ?
N4D C43D H43B 109.5 . . ?
N4D C43D H43C 109.5 . . ?
H43A C43D H43B 109.5 . . ?
H43A C43D H43C 109.5 . . ?
H43B C43D H43C 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 O11 2.0861(17) . yes
Mn1 O13 2.2400(17) 4_575 yes
Mn1 O14 2.3848(18) 4_575 yes
Mn1 O21 2.1298(17) . yes
Mn1 N1 2.246(2) . yes
Mn1 N2 2.221(2) . yes
Mn2 O1D 2.2312(19) . yes
Mn2 O12 2.1437(18) . yes
Mn2 O13 2.2310(17) 4_575 yes
Mn2 O22 2.1351(17) . yes
Mn2 O23 2.1370(18) 2_556 yes
Mn2 O24 2.1242(16) 4_565 yes
O1D C11D 1.253(4) . ?
C11D H11D 0.9500 . ?
C11D N1D 1.322(4) . ?
N1D C12D 1.476(5) . ?
N1D C13D 1.458(5) . ?
C12D H2DA 0.9800 . ?
C12D H2DB 0.9800 . ?
C12D H2DC 0.9800 . ?
C13D H3DA 0.9800 . ?
C13D H3DB 0.9800 . ?
C13D H3DC 0.9800 . ?
O11 C10 1.261(3) . ?
O12 C10 1.245(3) . ?
O13 C19 1.284(3) . ?
O14 C19 1.247(3) . ?
C10 C11 1.482(3) . ?
C11 C12 1.363(3) . ?
C11 S11 1.721(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(3) . ?
C14 C15 1.446(3) . ?
C14 S11 1.725(2) . ?
C15 C16 1.367(3) . ?
C15 S12 1.722(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(3) . ?
C18 C19 1.468(3) . ?
C18 S12 1.723(2) . ?
O21 C20 1.258(3) . ?
O22 C20 1.251(3) . ?
O23 C29 1.248(3) . ?
O24 C29 1.251(3) . ?
C20 C21 1.485(3) . ?
C21 C22 1.363(3) . ?
C21 S21 1.716(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(4) . ?
C24 C25 1.451(3) . ?
C24 S21 1.721(2) . ?
C25 C26 1.369(4) . ?
C25 S22 1.722(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.407(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(3) . ?
C28 C29 1.488(3) . ?
C28 S22 1.721(2) . ?
N1 C101 1.329(3) . ?
N1 C105 1.361(3) . ?
N2 C107 1.323(4) . ?
N2 C111 1.367(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.391(4) . ?
C102 C103 1.396(5) . ?
C102 C106 1.496(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.388(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.386(4) . ?
C105 C111 1.481(4) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H107 0.9500 . ?
C107 C108 1.389(4) . ?
C108 C109 1.402(5) . ?
C108 C112 1.496(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.376(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(4) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
O2D C21D 1.280(10) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.287(12) . ?
N2D C22D 1.411(9) . ?
N2D C23D 1.415(9) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
O3D C31D 1.252(12) . ?
C31D H31D 0.9500 . ?
C31D N3D 1.281(13) . ?
N3D C32D 1.409(10) . ?
N3D C33D 1.402(10) . ?
C32D H32A 0.9800 . ?
C32D H32B 0.9800 . ?
C32D H32C 0.9800 . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
O4D C41D 1.277(12) . ?
C41D H41D 0.9500 . ?
C41D N4D 1.281(13) . ?
N4D C42D 1.425(10) . ?
N4D C43D 1.419(10) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
