#------------------------------------------------------------------------------
#$Date: 2023-03-06 01:20:51 +0200 (Mon, 06 Mar 2023) $
#$Revision: 281639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568602.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_1568602
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            'C34.5 H26.5 Mn2 N3.5 O9.5 S4'
_chemical_formula_weight         880.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                 107.876(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.206(3)
_cell_length_b                   11.501(4)
_cell_length_c                   22.561(3)
_cell_measurement_reflns_used    54805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.4
_cell_volume                     4002.0(17)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65746
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         28.539
_diffrn_reflns_theta_min         1.473
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0516
_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)+(0.0930P)²+6.4270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6346
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4-final.cif
_cod_data_source_block           ssm-1ab
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C34.50 H26.50 Mn2 N3.50 O9.50 S4'
_cod_database_code               1568602
_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   0.889
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.84223(3) 0.08658(5) 0.32483(2) 0.03547(16) Uani 1 1 d . . . . .
Mn2 Mn 0.65605(3) 0.24273(5) 0.27659(2) 0.03886(17) Uani 1 1 d D . . . .
N11 N 0.96645(18) -0.0099(3) 0.36308(12) 0.0368(6) Uani 1 1 d . . . . .
N12 N 0.83274(18) -0.0109(3) 0.40817(12) 0.0371(6) Uani 1 1 d . . . . .
C1 C 1.0311(2) -0.0075(4) 0.33757(16) 0.0426(8) Uani 1 1 d . . . . .
H1 H 1.026326 0.043288 0.303450 0.051 Uiso 1 1 calc R U . . .
C2 C 1.1046(3) -0.0759(4) 0.35895(19) 0.0540(10) Uani 1 1 d . . . . .
H2 H 1.148457 -0.073969 0.339056 0.065 Uiso 1 1 calc R U . . .
C3 C 1.1128(3) -0.1468(4) 0.4096(2) 0.0584(11) Uani 1 1 d . . . . .
H3 H 1.162487 -0.194888 0.424994 0.070 Uiso 1 1 calc R U . . .
C4 C 1.0481(3) -0.1475(4) 0.43809(18) 0.0495(9) Uani 1 1 d . . . . .
H4 H 1.053753 -0.193610 0.474059 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9745(2) -0.0791(3) 0.41278(15) 0.0380(8) Uani 1 1 d . . . . .
C6 C 0.9010(2) -0.0761(3) 0.43973(15) 0.0367(7) Uani 1 1 d . . . . .
C7 C 0.9025(2) -0.1350(3) 0.49399(16) 0.0431(8) Uani 1 1 d . . . . .
H7 H 0.950939 -0.181629 0.515250 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8328(3) -0.1245(4) 0.51634(17) 0.0466(9) Uani 1 1 d . . . . .
H8 H 0.832022 -0.164848 0.552914 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7635(2) -0.0543(4) 0.48479(17) 0.0452(9) Uani 1 1 d . . . . .
H9 H 0.715704 -0.043738 0.500220 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7654(2) -0.0001(3) 0.43066(16) 0.0402(8) Uani 1 1 d . . . . .
H10 H 0.717373 0.046379 0.408526 0.048 Uiso 1 1 calc R U . . .
O11 O 0.78007(17) -0.0355(3) 0.24655(12) 0.0514(7) Uani 1 1 d . . . . .
O12 O 0.68214(19) 0.0540(3) 0.28031(11) 0.0516(7) Uani 1 1 d . . . . .
O13 O 0.45328(18) -0.2526(4) -0.19830(12) 0.0675(10) Uani 1 1 d . . . . .
O14 O 0.59447(17) -0.2161(3) -0.15374(11) 0.0509(7) Uani 1 1 d . . . . .
O21 O 0.77840(15) 0.2338(2) 0.35351(10) 0.0373(5) Uani 1 1 d . . . . .
O22 O 0.91556(16) 0.2446(2) 0.41123(11) 0.0431(6) Uani 1 1 d . . . . .
C11 C 0.7030(3) -0.0090(4) 0.24100(16) 0.0463(9) Uani 1 1 d . . . . .
C12 C 0.6325(2) -0.0507(3) 0.18623(15) 0.0413(8) Uani 1 1 d . . . . .
C13 C 0.5452(3) -0.0464(4) 0.17684(17) 0.0480(9) Uani 1 1 d . . . . .
H13 H 0.520170 -0.018118 0.206973 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4962(2) -0.0882(4) 0.11789(16) 0.0433(8) Uani 1 1 d . . . . .
H14 H 0.434650 -0.092600 0.104435 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5464(2) -0.1217(3) 0.08207(15) 0.0352(7) Uani 1 1 d . . . . .
C16 C 0.5161(2) -0.1602(3) 0.01733(15) 0.0352(7) Uani 1 1 d . . . . .
C17 C 0.4333(2) -0.1869(3) -0.01696(16) 0.0410(8) Uani 1 1 d . . . . .
H17 H 0.386064 -0.188323 -0.000322 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4249(2) -0.2121(4) -0.07967(16) 0.0417(8) Uani 1 1 d . . . . .
H18 H 0.371439 -0.231495 -0.109840 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5015(2) -0.2057(3) -0.09240(15) 0.0397(8) Uani 1 1 d . . . . .
C20 C 0.5171(2) -0.2256(4) -0.15298(16) 0.0462(9) Uani 1 1 d . . . . .
S11 S 0.65496(6) -0.10465(9) 0.12190(4) 0.0436(2) Uani 1 1 d . . . . .
S12 S 0.58548(5) -0.16878(8) -0.02706(4) 0.0383(2) Uani 1 1 d . . . . .
O23 O 0.87977(15) 0.8150(2) 0.75832(11) 0.0415(6) Uani 1 1 d . . . . .
O24 O 0.74307(16) 0.7493(3) 0.71713(12) 0.0508(7) Uani 1 1 d . . . . .
C21 C 0.8392(2) 0.2773(3) 0.39892(15) 0.0345(7) Uani 1 1 d . . . . .
C22 C 0.8144(2) 0.3633(3) 0.43898(16) 0.0384(7) Uani 1 1 d . U . . .
C23 C 0.7349(3) 0.3872(5) 0.4434(2) 0.0692(13) Uani 1 1 d . U . . .
H23 H 0.682817 0.355889 0.416028 0.083 Uiso 1 1 calc R U . . .
C24 C 0.7370(3) 0.4635(5) 0.4930(3) 0.0798(15) Uani 1 1 d . U . . .
H24 H 0.686873 0.486816 0.503304 0.096 Uiso 1 1 calc R U . . .
C25 C 0.8184(2) 0.4998(4) 0.52439(19) 0.0499(9) Uani 1 1 d . U . . .
C26 C 0.8446(2) 0.5765(4) 0.57814(18) 0.0452(9) Uani 1 1 d . . . . .
C27 C 0.9252(2) 0.6223(3) 0.60804(18) 0.0432(8) Uani 1 1 d . . . . .
H27 H 0.974825 0.608710 0.595068 0.052 Uiso 1 1 calc R U . . .
C28 C 0.9263(2) 0.6911(3) 0.65969(16) 0.0417(8) Uani 1 1 d . . . . .
H28 H 0.976802 0.728878 0.685345 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8471(2) 0.6981(4) 0.66917(16) 0.0428(8) Uani 1 1 d . . . . .
C30 C 0.8207(2) 0.7585(3) 0.71856(15) 0.0410(8) Uani 1 1 d . . . . .
S21 S 0.89349(5) 0.43513(8) 0.49588(4) 0.0371(2) Uani 1 1 d . U . . .
S22 S 0.76958(6) 0.62006(10) 0.61371(5) 0.0500(3) Uani 1 1 d . . . . .
O1D O 0.6581(19) 0.4314(7) 0.2754(9) 0.085(3) Uani 0.25 1 d D U P A 1
C11D C 0.6341(12) 0.4586(11) 0.2190(8) 0.087(3) Uani 0.25 1 d D U P A 1
H11D H 0.617228 0.395574 0.190574 0.105 Uiso 0.25 1 calc R U P A 1
N1D N 0.6289(10) 0.5627(12) 0.1935(8) 0.099(4) Uani 0.25 1 d D U P A 1
C12D C 0.599(2) 0.580(2) 0.1266(8) 0.096(6) Uani 0.25 1 d D U P A 1
H12A H 0.599921 0.663135 0.117334 0.144 Uiso 0.25 1 calc R U P A 1
H12B H 0.636806 0.537942 0.107503 0.144 Uiso 0.25 1 calc R U P A 1
H12C H 0.539450 0.550617 0.109704 0.144 Uiso 0.25 1 calc R U P A 1
C13D C 0.653(2) 0.6682(10) 0.2309(10) 0.119(5) Uani 0.25 1 d D U P A 1
H13A H 0.644349 0.735903 0.203300 0.178 Uiso 0.25 1 calc R U P A 1
H13B H 0.616108 0.675833 0.258074 0.178 Uiso 0.25 1 calc R U P A 1
H13C H 0.713691 0.663531 0.256314 0.178 Uiso 0.25 1 calc R U P A 1
O2D O 0.6506(14) 0.4302(8) 0.2917(15) 0.087(3) Uani 0.25 1 d D U P A 2
C21D C 0.5833(11) 0.4859(11) 0.2866(9) 0.090(3) Uani 0.25 1 d D U P A 2
H21D H 0.531438 0.448410 0.262808 0.108 Uiso 0.25 1 calc R U P A 2
N2D N 0.5720(10) 0.5886(12) 0.3088(8) 0.116(4) Uani 0.25 1 d D U P A 2
C22D C 0.4868(12) 0.641(2) 0.2974(14) 0.124(5) Uani 0.25 1 d D U P A 2
H22A H 0.492786 0.716797 0.317929 0.187 Uiso 0.25 1 calc R U P A 2
H22B H 0.459417 0.650625 0.252491 0.187 Uiso 0.25 1 calc R U P A 2
H22C H 0.450654 0.590098 0.314148 0.187 Uiso 0.25 1 calc R U P A 2
C23D C 0.6447(13) 0.6582(17) 0.3462(14) 0.119(4) Uani 0.25 1 d D U P A 2
H23A H 0.622828 0.731188 0.358122 0.179 Uiso 0.25 1 calc R U P A 2
H23B H 0.676010 0.614870 0.383767 0.179 Uiso 0.25 1 calc R U P A 2
H23C H 0.683935 0.675301 0.321849 0.179 Uiso 0.25 1 calc R U P A 2
O3D O 0.6492(13) 0.4318(7) 0.2833(16) 0.086(3) Uani 0.25 1 d D U P A 3
C31D C 0.7247(13) 0.4384(13) 0.2843(10) 0.103(3) Uani 0.25 1 d D U P A 3
H31D H 0.745159 0.371867 0.268096 0.124 Uiso 0.25 1 calc R U P A 3
N3D N 0.7829(11) 0.5208(14) 0.3036(8) 0.120(4) Uani 0.25 1 d D U P A 3
C32D C 0.8721(12) 0.5086(19) 0.3031(13) 0.100(5) Uani 0.25 1 d D U P A 3
H32A H 0.904296 0.579822 0.319391 0.149 Uiso 0.25 1 calc R U P A 3
H32B H 0.899223 0.442505 0.329203 0.149 Uiso 0.25 1 calc R U P A 3
H32C H 0.872676 0.495461 0.260315 0.149 Uiso 0.25 1 calc R U P A 3
C33D C 0.7635(13) 0.6289(15) 0.3300(14) 0.119(4) Uani 0.25 1 d D U P A 3
H33A H 0.815132 0.678617 0.341488 0.178 Uiso 0.25 1 calc R U P A 3
H33B H 0.716080 0.669059 0.299097 0.178 Uiso 0.25 1 calc R U P A 3
H33C H 0.746266 0.612002 0.367069 0.178 Uiso 0.25 1 calc R U P A 3
O4D O 0.6571(19) 0.4319(7) 0.2821(14) 0.084(3) Uani 0.25 1 d D U P A 4
C41D C 0.7019(13) 0.5061(11) 0.3147(10) 0.097(3) Uani 0.25 1 d D U P A 4
H41D H 0.758607 0.480590 0.337401 0.117 Uiso 0.25 1 calc R U P A 4
N4D N 0.6863(11) 0.6163(11) 0.3245(8) 0.118(4) Uani 0.25 1 d D U P A 4
C42D C 0.7506(15) 0.6892(19) 0.3671(12) 0.118(5) Uani 0.25 1 d D U P A 4
H42A H 0.726624 0.767295 0.367820 0.178 Uiso 0.25 1 calc R U P A 4
H42B H 0.766349 0.655611 0.409023 0.178 Uiso 0.25 1 calc R U P A 4
H42C H 0.802220 0.694150 0.353338 0.178 Uiso 0.25 1 calc R U P A 4
C43D C 0.6029(14) 0.6701(16) 0.2935(15) 0.126(4) Uani 0.25 1 d D U P A 4
H43A H 0.603953 0.751476 0.306615 0.189 Uiso 0.25 1 calc R U P A 4
H43B H 0.591684 0.666789 0.248255 0.189 Uiso 0.25 1 calc R U P A 4
H43C H 0.557074 0.628410 0.304569 0.189 Uiso 0.25 1 calc R U P A 4
O5D O 0.8299(10) 0.6630(13) 0.1780(6) 0.092(4) Uani 0.25 1 d D U P B -1
C51D C 0.8511(9) 0.6879(11) 0.2332(6) 0.091(4) Uani 0.25 1 d D U P B -1
H51D H 0.850442 0.768849 0.241381 0.110 Uiso 0.25 1 calc R U P B -1
N5D N 0.8747(8) 0.6223(9) 0.2832(5) 0.068(3) Uani 0.25 1 d D U P B -1
C52D C 0.8913(16) 0.6706(16) 0.3457(6) 0.099(5) Uani 0.25 1 d D U P B -1
H52A H 0.941207 0.723227 0.354836 0.149 Uiso 0.25 1 calc R U P B -1
H52B H 0.903606 0.607364 0.376248 0.149 Uiso 0.25 1 calc R U P B -1
H52C H 0.840142 0.713768 0.347868 0.149 Uiso 0.25 1 calc R U P B -1
C53D C 0.8747(17) 0.4962(9) 0.2802(7) 0.077(5) Uani 0.25 1 d D U P B -1
H53A H 0.876865 0.464132 0.320937 0.116 Uiso 0.25 1 calc R U P B -1
H53B H 0.925393 0.469764 0.269006 0.116 Uiso 0.25 1 calc R U P B -1
H53C H 0.821705 0.469618 0.248760 0.116 Uiso 0.25 1 calc R U P B -1
O6D O 0.5348(9) 0.5060(14) 0.5017(6) 0.086(4) Uani 0.25 1 d D U P C -3
C61D C 0.4685(10) 0.5335(13) 0.4594(6) 0.085(4) Uani 0.25 1 d D U P C -3
H61D H 0.417240 0.537583 0.471447 0.103 Uiso 0.25 1 calc R U P C -3
N6D N 0.4577(8) 0.5579(11) 0.4004(6) 0.079(4) Uani 0.25 1 d D U P C -3
C62D C 0.3734(10) 0.5887(19) 0.3571(9) 0.074(5) Uani 0.25 1 d D U P C -3
H62A H 0.378693 0.660678 0.335303 0.111 Uiso 0.25 1 calc R U P C -3
H62B H 0.331725 0.600097 0.380145 0.111 Uiso 0.25 1 calc R U P C -3
H62C H 0.353219 0.525918 0.326697 0.111 Uiso 0.25 1 calc R U P C -3
C63D C 0.5290(11) 0.556(2) 0.3740(7) 0.095(5) Uani 0.25 1 d D U P C -3
H63A H 0.507016 0.575189 0.329488 0.143 Uiso 0.25 1 calc R U P C -3
H63B H 0.555463 0.479023 0.379303 0.143 Uiso 0.25 1 calc R U P C -3
H63C H 0.572444 0.614190 0.395252 0.143 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 0.0046 0.0022 '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 0.0087 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0147 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1503 0.1565 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3578 0.8993 '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
N11 Mn1 N12 73.24(10) . . ?
N11 Mn1 O11 97.31(11) . . ?
N11 Mn1 O12 141.44(11) . . ?
N12 Mn1 O11 102.63(11) . . ?
N12 Mn1 O12 86.11(10) . . ?
O11 Mn1 O12 55.27(10) . . ?
O21 Mn1 N11 136.53(9) . . ?
O21 Mn1 N12 88.76(10) . . ?
O21 Mn1 O11 125.50(10) . . ?
O21 Mn1 O12 73.05(9) . . ?
O23 Mn1 N11 96.84(10) 4_565 . ?
O23 Mn1 N12 167.32(10) 4_565 . ?
O23 Mn1 O11 86.21(10) 4_565 . ?
O23 Mn1 O12 106.48(9) 4_565 . ?
O23 Mn1 O21 93.49(10) 4_565 . ?
O12 Mn2 O24 85.08(11) . 4_565 ?
O12 Mn2 C31D 144.0(4) . . ?
O13 Mn2 O12 100.89(13) 3_655 . ?
O13 Mn2 O14 99.47(11) 3_655 4_556 ?
O13 Mn2 O21 174.88(10) 3_655 . ?
O13 Mn2 O24 91.03(10) 3_655 4_565 ?
O13 Mn2 O1D 87.0(6) 3_655 . ?
O13 Mn2 O2D 90.8(7) 3_655 . ?
O13 Mn2 O3D 87.5(7) 3_655 . ?
O13 Mn2 C31D 104.7(5) 3_655 . ?
O13 Mn2 O4D 89.1(8) 3_655 . ?
O14 Mn2 O12 87.59(12) 4_556 . ?
O14 Mn2 O21 85.64(9) 4_556 . ?
O14 Mn2 O24 168.18(10) 4_556 4_565 ?
O14 Mn2 O1D 99.5(7) 4_556 . ?
O14 Mn2 O2D 88.6(7) 4_556 . ?
O14 Mn2 O3D 92.7(8) 4_556 . ?
O14 Mn2 C31D 112.3(5) 4_556 . ?
O14 Mn2 O4D 95.7(8) 4_556 . ?
O21 Mn2 O12 78.95(9) . . ?
O21 Mn2 O24 83.85(9) . 4_565 ?
O21 Mn2 C31D 73.3(5) . . ?
O24 Mn2 C31D 69.7(5) 4_565 . ?
O1D Mn2 O12 168.5(8) . . ?
O1D Mn2 O21 92.5(7) . . ?
O1D Mn2 O24 86.4(7) . 4_565 ?
O2D Mn2 O12 168.2(8) . . ?
O2D Mn2 O21 89.6(7) . . ?
O2D Mn2 O24 96.7(7) . 4_565 ?
O3D Mn2 O12 171.5(6) . . ?
O3D Mn2 O21 92.6(7) . . ?
O3D Mn2 O24 93.2(8) . 4_565 ?
O3D Mn2 C31D 29.3(3) . . ?
O4D Mn2 O12 168.9(8) . . ?
O4D Mn2 O21 90.7(8) . . ?
O4D Mn2 O24 89.9(8) . 4_565 ?
C1 N11 Mn1 123.7(2) . . ?
C1 N11 C5 118.7(3) . . ?
C5 N11 Mn1 117.5(2) . . ?
C6 N12 Mn1 117.8(2) . . ?
C10 N12 Mn1 123.1(2) . . ?
C10 N12 C6 118.9(3) . . ?
N11 C1 H1 118.7 . . ?
N11 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
N11 C5 C4 121.7(3) . . ?
N11 C5 C6 116.0(3) . . ?
C4 C5 C6 122.3(3) . . ?
N12 C6 C5 115.2(3) . . ?
N12 C6 C7 121.7(3) . . ?
C7 C6 C5 123.0(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
N12 C10 C9 122.3(3) . . ?
N12 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C11 O11 Mn1 96.9(2) . . ?
Mn2 O12 Mn1 91.77(10) . . ?
C11 O12 Mn1 84.3(2) . . ?
C11 O12 Mn2 128.6(3) . . ?
C20 O13 Mn2 162.5(4) . 3_655 ?
C20 O14 Mn2 133.6(2) . 4 ?
Mn1 O21 Mn2 101.35(9) . . ?
C21 O21 Mn1 102.8(2) . . ?
C21 O21 Mn2 153.5(2) . . ?
O11 C11 O12 122.7(3) . . ?
O11 C11 C12 119.6(3) . . ?
O12 C11 C12 117.7(4) . . ?
C11 C12 S11 120.8(3) . . ?
C13 C12 C11 127.9(3) . . ?
C13 C12 S11 111.1(3) . . ?
C12 C13 H13 123.5 . . ?
C12 C13 C14 113.1(3) . . ?
C14 C13 H13 123.5 . . ?
C13 C14 H14 123.6 . . ?
C15 C14 C13 112.9(3) . . ?
C15 C14 H14 123.6 . . ?
C14 C15 C16 126.8(3) . . ?
C14 C15 S11 110.9(3) . . ?
C16 C15 S11 122.1(3) . . ?
C15 C16 S12 121.3(3) . . ?
C17 C16 C15 127.3(3) . . ?
C17 C16 S12 111.2(2) . . ?
C16 C17 H17 123.5 . . ?
C16 C17 C18 113.0(3) . . ?
C18 C17 H17 123.5 . . ?
C17 C18 H18 123.6 . . ?
C19 C18 C17 112.9(3) . . ?
C19 C18 H18 123.6 . . ?
C18 C19 C20 127.7(3) . . ?
C18 C19 S12 111.4(3) . . ?
C20 C19 S12 120.9(3) . . ?
O13 C20 O14 125.8(3) . . ?
O13 C20 C19 117.4(3) . . ?
O14 C20 C19 116.7(3) . . ?
C12 S11 C15 91.97(17) . . ?
C16 S12 C19 91.51(16) . . ?
C30 O23 Mn1 117.2(2) . 4_566 ?
C30 O24 Mn2 142.9(2) . 4_566 ?
O21 C21 C22 117.6(3) . . ?
O22 C21 O21 121.9(3) . . ?
O22 C21 C22 120.4(3) . . ?
C21 C22 S21 119.9(3) . . ?
C23 C22 C21 128.8(3) . . ?
C23 C22 S21 110.8(3) . . ?
C22 C23 H23 123.5 . . ?
C22 C23 C24 113.1(4) . . ?
C24 C23 H23 123.5 . . ?
C23 C24 H24 123.6 . . ?
C25 C24 C23 112.9(4) . . ?
C25 C24 H24 123.6 . . ?
C24 C25 C26 127.6(4) . . ?
C24 C25 S21 111.1(3) . . ?
C26 C25 S21 121.2(3) . . ?
C25 C26 S22 119.8(3) . . ?
C27 C26 C25 129.1(3) . . ?
C27 C26 S22 111.0(3) . . ?
C26 C27 H27 123.5 . . ?
C26 C27 C28 113.0(3) . . ?
C28 C27 H27 123.5 . . ?
C27 C28 H28 123.5 . . ?
C29 C28 C27 112.9(3) . . ?
C29 C28 H28 123.5 . . ?
C28 C29 C30 130.2(3) . . ?
C28 C29 S22 111.4(3) . . ?
C30 C29 S22 118.4(3) . . ?
O23 C30 C29 116.3(3) . . ?
O24 C30 O23 126.4(3) . . ?
O24 C30 C29 117.3(3) . . ?
C25 S21 C22 92.09(18) . . ?
C26 S22 C29 91.64(18) . . ?
C11D O1D Mn2 105.1(9) . . ?
O1D C11D H11D 115.5 . . ?
O1D C11D N1D 128.9(10) . . ?
N1D C11D H11D 115.5 . . ?
C11D N1D C12D 122.3(8) . . ?
C11D N1D C13D 122.1(7) . . ?
C12D N1D C13D 115.6(8) . . ?
N1D C12D H12A 109.5 . . ?
N1D C12D H12B 109.5 . . ?
N1D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N1D C13D H13A 109.5 . . ?
N1D C13D H13B 109.5 . . ?
N1D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
C21D O2D Mn2 124.8(12) . . ?
O2D C21D H21D 114.8 . . ?
O2D C21D N2D 130.5(10) . . ?
N2D C21D H21D 114.8 . . ?
C21D N2D C22D 122.6(8) . . ?
C21D N2D C23D 122.0(7) . . ?
C22D N2D C23D 115.4(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 . . ?
C31D O3D Mn2 89.5(10) . . ?
Mn2 C31D H31D 56.4 . . ?
O3D C31D Mn2 61.2(7) . . ?
O3D C31D H31D 114.1 . . ?
O3D C31D N3D 131.7(10) . . ?
N3D C31D Mn2 159.1(11) . . ?
N3D C31D H31D 114.1 . . ?
C31D N3D C32D 122.8(8) . . ?
C31D N3D C33D 122.0(7) . . ?
C33D N3D C32D 115.2(8) . . ?
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 . . ?
C41D O4D Mn2 136.9(15) . . ?
O4D C41D H41D 114.2 . . ?
O4D C41D N4D 131.7(10) . . ?
N4D C41D H41D 114.2 . . ?
C41D N4D C42D 121.9(8) . . ?
C41D N4D C43D 121.6(7) . . ?
C42D N4D C43D 116.5(8) . . ?
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 . . ?
O5D C51D H51D 114.4 . . ?
O5D C51D N5D 131.2(10) . . ?
N5D C51D H51D 114.4 . . ?
C51D N5D C52D 121.9(7) . . ?
C51D N5D C53D 122.6(7) . . ?
C53D N5D C52D 115.0(7) . . ?
N5D C52D H52A 109.5 . . ?
N5D C52D H52B 109.5 . . ?
N5D C52D H52C 109.5 . . ?
H52A C52D H52B 109.5 . . ?
H52A C52D H52C 109.5 . . ?
H52B C52D H52C 109.5 . . ?
N5D C53D H53A 109.5 . . ?
N5D C53D H53B 109.5 . . ?
N5D C53D H53C 109.5 . . ?
H53A C53D H53B 109.5 . . ?
H53A C53D H53C 109.5 . . ?
H53B C53D H53C 109.5 . . ?
O6D C61D H61D 114.9 . . ?
O6D C61D N6D 130.2(10) . . ?
N6D C61D H61D 114.9 . . ?
C61D N6D C62D 122.3(8) . . ?
C61D N6D C63D 122.4(7) . . ?
C63D N6D C62D 115.2(7) . . ?
N6D C62D H62A 109.5 . . ?
N6D C62D H62B 109.5 . . ?
N6D C62D H62C 109.5 . . ?
H62A C62D H62B 109.5 . . ?
H62A C62D H62C 109.5 . . ?
H62B C62D H62C 109.5 . . ?
N6D C63D H63A 109.5 . . ?
N6D C63D H63B 109.5 . . ?
N6D C63D H63C 109.5 . . ?
H63A C63D H63B 109.5 . . ?
H63A C63D H63C 109.5 . . ?
H63B C63D H63C 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 N11 2.228(3) . yes
Mn1 N12 2.234(3) . yes
Mn1 O11 2.239(3) . yes
Mn1 O12 2.506(3) . yes
Mn1 O21 2.183(2) . yes
Mn1 O23 2.113(2) 4_565 yes
Mn2 O12 2.208(3) . yes
Mn2 O13 2.086(3) 3_655 yes
Mn2 O14 2.127(3) 4_556 yes
Mn2 O21 2.200(2) . yes
Mn2 O24 2.227(3) 4_565 yes
Mn2 O1D 2.170(8) . yes
Mn2 O2D 2.189(8) . yes
Mn2 O3D 2.184(8) . yes
Mn2 C31D 2.493(16) . ?
Mn2 O4D 2.179(8) . yes
N11 C1 1.342(4) . ?
N11 C5 1.348(5) . ?
N12 C6 1.345(4) . ?
N12 C10 1.343(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.495(5) . ?
C6 C7 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9500 . ?
O11 C11 1.253(5) . ?
O12 C11 1.269(5) . ?
O13 C20 1.250(5) . ?
O14 C20 1.265(4) . ?
O21 C21 1.285(4) . ?
O22 C21 1.241(4) . ?
C11 C12 1.482(5) . ?
C12 C13 1.365(5) . ?
C12 S11 1.717(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(5) . ?
C15 C16 1.460(4) . ?
C15 S11 1.724(3) . ?
C16 C17 1.363(5) . ?
C16 S12 1.723(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(5) . ?
C19 C20 1.482(5) . ?
C19 S12 1.725(3) . ?
O23 C30 1.270(4) . ?
O24 C30 1.254(4) . ?
C21 C22 1.476(5) . ?
C22 C23 1.352(6) . ?
C22 S21 1.721(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.414(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(6) . ?
C25 C26 1.454(5) . ?
C25 S21 1.712(4) . ?
C26 C27 1.377(5) . ?
C26 S22 1.723(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(5) . ?
C29 C30 1.483(5) . ?
C29 S22 1.727(4) . ?
O1D C11D 1.251(9) . ?
C11D H11D 0.9500 . ?
C11D N1D 1.320(8) . ?
N1D C12D 1.450(8) . ?
N1D C13D 1.460(9) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
O2D C21D 1.239(9) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.318(8) . ?
N2D C22D 1.455(8) . ?
N2D C23D 1.460(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 1.219(9) . ?
C31D H31D 0.9500 . ?
C31D N3D 1.313(8) . ?
N3D C32D 1.455(8) . ?
N3D C33D 1.454(9) . ?
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 1.213(9) . ?
C41D H41D 0.9500 . ?
C41D N4D 1.325(8) . ?
N4D C42D 1.448(8) . ?
N4D C43D 1.455(9) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
O5D C51D 1.219(9) . ?
C51D H51D 0.9500 . ?
C51D N5D 1.314(8) . ?
N5D C52D 1.461(8) . ?
N5D C53D 1.451(8) . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C53D H53A 0.9800 . ?
C53D H53B 0.9800 . ?
C53D H53C 0.9800 . ?
O6D C61D 1.239(9) . ?
C61D H61D 0.9500 . ?
C61D N6D 1.319(8) . ?
N6D C62D 1.458(8) . ?
N6D C63D 1.454(9) . ?
C62D H62A 0.9800 . ?
C62D H62B 0.9800 . ?
C62D H62C 0.9800 . ?
C63D H63A 0.9800 . ?
C63D H63B 0.9800 . ?
C63D H63C 0.9800 . ?
