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#$Date: 2023-03-06 01:20:26 +0200 (Mon, 06 Mar 2023) $
#$Revision: 281638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568601.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_1568601
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            'C62 H40 Mn3 N4 O12 S6'
_chemical_formula_weight         1390.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 109.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.880(5)
_cell_length_b                   25.4770(10)
_cell_length_c                   12.919(4)
_cell_measurement_reflns_used    24310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.0
_cell_volume                     3380.0(19)
_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 0.957
_diffrn_measured_fraction_theta_max 0.942
_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     0.745
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33656
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.102
_diffrn_reflns_theta_min         2.079
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8877
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0502
_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)+(0.0960P)²+2.5557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7395
_reflns_number_total             8877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6-final.cif
_cod_data_source_block           agm1
_cod_original_cell_volume        3379.9(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568601
_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   0.915
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.74454(3) 0.54584(2) 0.39045(3) 0.02167(10) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.500000 0.500000 0.01919(11) Uani 1 2 d S . P . .
O11 O 0.85294(17) 0.53967(8) 0.55735(13) 0.0279(4) Uani 1 1 d . . . . .
O12 O 0.68456(16) 0.52158(8) 0.61569(13) 0.0271(4) Uani 1 1 d . . . . .
C11 C 0.8028(2) 0.52943(10) 0.63044(17) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.8935(2) 0.52604(11) 0.74479(18) 0.0279(5) Uani 1 1 d . . . . .
C13 C 1.0260(2) 0.53195(11) 0.78238(19) 0.0298(5) Uani 1 1 d . . . . .
H13 H 1.075782 0.542034 0.737510 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0800(2) 0.52129(12) 0.89569(19) 0.0322(5) Uani 1 1 d . . . . .
H14 H 1.170534 0.523832 0.935242 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9892(2) 0.50687(12) 0.94348(19) 0.0312(5) Uani 1 1 d . . . . .
S1 S 0.83426(6) 0.50781(3) 0.84808(5) 0.03129(15) Uani 1 1 d . . . . .
O21 O 0.6256(2) 0.60742(8) 0.40161(18) 0.0361(4) Uani 1 1 d . . . . .
O22 O 0.45629(17) 0.58208(7) 0.45206(14) 0.0264(3) Uani 1 1 d . . . . .
O23 O 0.23619(17) 0.96050(7) 0.15732(14) 0.0272(4) Uani 1 1 d . . . . .
O24 O 0.41662(16) 0.98604(7) 0.13010(13) 0.0226(3) Uani 1 1 d . . . . .
C21 C 0.5205(2) 0.61511(10) 0.42030(19) 0.0272(5) Uani 1 1 d . . . . .
C22 C 0.4709(3) 0.66973(10) 0.3990(2) 0.0285(5) Uani 1 1 d . . . . .
C23 C 0.3821(3) 0.69629(11) 0.4336(2) 0.0315(5) Uani 1 1 d . . . . .
H23 H 0.337228 0.681132 0.478002 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3645(3) 0.74882(11) 0.3957(2) 0.0339(6) Uani 1 1 d . . . . .
H24 H 0.306251 0.772647 0.412010 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4404(3) 0.76178(10) 0.3331(2) 0.0297(5) Uani 1 1 d . . . . .
C26 C 0.4489(2) 0.81140(10) 0.2804(2) 0.0282(5) Uani 1 1 d . . . . .
C27 C 0.5500(3) 0.82923(10) 0.2480(2) 0.0292(5) Uani 1 1 d . . . . .
H27 H 0.626786 0.809546 0.256266 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5271(2) 0.88023(10) 0.20071(19) 0.0265(5) Uani 1 1 d . . . . .
H28 H 0.586902 0.898510 0.174375 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4085(2) 0.89997(10) 0.19759(18) 0.0246(4) Uani 1 1 d . . . . .
C30 C 0.3497(2) 0.95094(9) 0.15893(17) 0.0228(4) Uani 1 1 d . . . . .
S21 S 0.53449(7) 0.70938(3) 0.32099(5) 0.03256(15) Uani 1 1 d . . . . .
S22 S 0.32379(6) 0.85622(3) 0.25102(5) 0.02825(14) Uani 1 1 d . . . . .
N1 N 0.91157(19) 0.57790(8) 0.35011(16) 0.0245(4) Uani 1 1 d . . . . .
N2 N 0.6740(2) 0.56338(10) 0.20829(17) 0.0292(4) Uani 1 1 d . . . . .
C101 C 1.0313(2) 0.58055(10) 0.4237(2) 0.0278(5) Uani 1 1 d . . . . .
H101 H 1.042956 0.571274 0.497575 0.033 Uiso 1 1 calc R U . . .
C102 C 1.1397(3) 0.59628(12) 0.3970(2) 0.0346(6) Uani 1 1 d . . . . .
H102 H 1.223484 0.597798 0.451308 0.041 Uiso 1 1 calc R U . . .
C103 C 1.1218(3) 0.60965(14) 0.2891(3) 0.0432(7) Uani 1 1 d . . . . .
H103 H 1.193883 0.620367 0.268140 0.052 Uiso 1 1 calc R U . . .
C104 C 0.9985(3) 0.60731(14) 0.2120(2) 0.0410(7) Uani 1 1 d . . . . .
H104 H 0.984588 0.617125 0.138050 0.049 Uiso 1 1 calc R U . . .
C105 C 0.8950(2) 0.59039(11) 0.24425(19) 0.0294(5) Uani 1 1 d . . . . .
C106 C 0.7602(2) 0.58423(11) 0.16622(19) 0.0287(5) Uani 1 1 d . . . . .
C107 C 0.7245(3) 0.59807(14) 0.0558(2) 0.0416(7) Uani 1 1 d . . . . .
H107 H 0.786602 0.612613 0.026699 0.050 Uiso 1 1 calc R U . . .
C108 C 0.5973(3) 0.59026(15) -0.0105(2) 0.0464(8) Uani 1 1 d . . . . .
H108 H 0.571175 0.599242 -0.086084 0.056 Uiso 1 1 calc R U . . .
C109 C 0.5087(3) 0.56946(15) 0.0330(2) 0.0457(8) Uani 1 1 d . . . . .
H109 H 0.420732 0.564020 -0.011470 0.055 Uiso 1 1 calc R U . . .
C110 C 0.5504(3) 0.55665(14) 0.1429(2) 0.0399(7) Uani 1 1 d . . . . .
H110 H 0.489298 0.542500 0.173459 0.048 Uiso 1 1 calc R U . . .
C1A C 0.9539(7) 0.6891(3) 0.6210(7) 0.0579(18) Uani 0.365(2) 1 d D U P A 1
H1A H 1.000090 0.662189 0.598504 0.070 Uiso 0.365(2) 1 calc R U P A 1
C2A C 1.0211(7) 0.7263(3) 0.6976(6) 0.0594(17) Uani 0.365(2) 1 d D U P A 1
H2A H 1.113226 0.724519 0.728567 0.071 Uiso 0.365(2) 1 calc R U P A 1
C3A C 0.9533(7) 0.7663(3) 0.7289(7) 0.0562(17) Uani 0.365(2) 1 d D U P A 1
H3A H 0.999390 0.791882 0.780551 0.067 Uiso 0.365(2) 1 calc R U P A 1
C4A C 0.8180(7) 0.7687(3) 0.6847(7) 0.0525(17) Uani 0.365(2) 1 d D U P A 1
H4A H 0.771326 0.794826 0.708898 0.063 Uiso 0.365(2) 1 calc R U P A 1
C5A C 0.7518(6) 0.7328(3) 0.6048(6) 0.0400(14) Uani 0.365(2) 1 d D U P A 1
H5A H 0.660718 0.736430 0.568859 0.048 Uiso 0.365(2) 1 calc R U P A 1
C6A C 0.8186(7) 0.6914(3) 0.5775(7) 0.0518(17) Uani 0.365(2) 1 d D U P A 1
H6A H 0.771886 0.664670 0.529080 0.062 Uiso 0.365(2) 1 calc R U P A 1
C1B C 0.8708(10) 0.6683(3) 0.6935(7) 0.0546(17) Uani 0.289(2) 1 d D U P B 2
H1B H 0.877379 0.636429 0.657674 0.066 Uiso 0.289(2) 1 calc R U P B 2
C2B C 0.9330(9) 0.6733(3) 0.8060(7) 0.0636(18) Uani 0.289(2) 1 d D U P B 2
H2B H 0.980654 0.644519 0.846880 0.076 Uiso 0.289(2) 1 calc R U P B 2
C3B C 0.9256(10) 0.7201(4) 0.8587(7) 0.0619(19) Uani 0.289(2) 1 d D U P B 2
H3B H 0.967821 0.723366 0.935507 0.074 Uiso 0.289(2) 1 calc R U P B 2
C4B C 0.8562(10) 0.7621(3) 0.7985(7) 0.0535(18) Uani 0.289(2) 1 d D U P B 2
H4B H 0.851676 0.794204 0.834343 0.064 Uiso 0.289(2) 1 calc R U P B 2
C5B C 0.7933(11) 0.7573(3) 0.6857(8) 0.0531(18) Uani 0.289(2) 1 d D U P B 2
H5B H 0.746573 0.786183 0.644801 0.064 Uiso 0.289(2) 1 calc R U P B 2
C6B C 0.7990(10) 0.7099(4) 0.6333(6) 0.0524(17) Uani 0.289(2) 1 d D U P B 2
H6B H 0.754230 0.706098 0.556968 0.063 Uiso 0.289(2) 1 calc R U P B 2
C1C C 1.0366(9) 0.7330(4) 1.0515(8) 0.081(2) Uani 0.346(2) 1 d D U P C 3
H1C H 1.002565 0.763342 1.075025 0.097 Uiso 0.346(2) 1 calc R U P C 3
C2C C 1.1658(9) 0.7184(4) 1.1016(7) 0.071(2) Uani 0.346(2) 1 d D U P C 3
H2C H 1.219497 0.739007 1.160514 0.085 Uiso 0.346(2) 1 calc R U P C 3
C3C C 1.2185(8) 0.6750(4) 1.0682(8) 0.076(2) Uani 0.346(2) 1 d D U P C 3
H3C H 1.307102 0.665622 1.103287 0.091 Uiso 0.346(2) 1 calc R U P C 3
C4C C 1.1393(9) 0.6454(4) 0.9827(8) 0.073(2) Uani 0.346(2) 1 d D U P C 3
H4C H 1.173774 0.614914 0.960122 0.087 Uiso 0.346(2) 1 calc R U P C 3
C5C C 1.0104(9) 0.6592(4) 0.9288(8) 0.069(2) Uani 0.346(2) 1 d D U P C 3
H5C H 0.958930 0.639494 0.867323 0.083 Uiso 0.346(2) 1 calc R U P C 3
C6C C 0.9576(8) 0.7020(4) 0.9659(8) 0.074(2) Uani 0.346(2) 1 d D U P C 3
H6C H 0.867935 0.710274 0.933105 0.089 Uiso 0.346(2) 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 0.0039 0.0019 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0075 0.0038 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0128 0.0069 'Calculated with ShelXle (H\"ubschle, 2011)'
S S 0.1364 0.1381 'Calculated with ShelXle (H\"ubschle, 2011)'
Mn Mn 0.3487 0.8030 'Calculated with ShelXle (H\"ubschle, 2011)'
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 O23 97.80(7) . 2_645 ?
O11 Mn1 O24 102.74(7) . 2_645 ?
O11 Mn1 C30 102.90(7) . 2_645 ?
O11 Mn1 N1 92.49(8) . . ?
O11 Mn1 N2 165.15(8) . . ?
O21 Mn1 O11 97.91(8) . . ?
O21 Mn1 O23 148.70(8) . 2_645 ?
O21 Mn1 O24 92.32(8) . 2_645 ?
O21 Mn1 C30 120.88(8) . 2_645 ?
O21 Mn1 N1 108.58(8) . . ?
O21 Mn1 N2 85.29(9) . . ?
O23 Mn1 C30 28.53(7) 2_645 2_645 ?
O24 Mn1 O23 57.81(6) 2_645 2_645 ?
O24 Mn1 C30 29.33(6) 2_645 2_645 ?
N1 Mn1 O23 97.59(7) . 2_645 ?
N1 Mn1 O24 152.27(7) . 2_645 ?
N1 Mn1 C30 124.78(8) . 2_645 ?
N1 Mn1 N2 72.80(8) . . ?
N2 Mn1 O23 86.39(8) . 2_645 ?
N2 Mn1 O24 91.57(7) . 2_645 ?
N2 Mn1 C30 87.60(8) . 2_645 ?
O12 Mn2 O12 180.00(6) . 3_666 ?
O12 Mn2 O22 88.95(7) 3_666 . ?
O12 Mn2 O22 88.96(7) . 3_666 ?
O12 Mn2 O22 91.04(7) . . ?
O12 Mn2 O22 91.05(7) 3_666 3_666 ?
O12 Mn2 O24 87.32(7) . 4_576 ?
O12 Mn2 O24 87.32(7) 3_666 2_645 ?
O12 Mn2 O24 92.68(7) . 2_645 ?
O12 Mn2 O24 92.68(7) 3_666 4_576 ?
O22 Mn2 O22 180.00(3) . 3_666 ?
O24 Mn2 O22 87.45(6) 2_645 3_666 ?
O24 Mn2 O22 87.46(6) 4_576 . ?
O24 Mn2 O22 92.54(6) 2_645 . ?
O24 Mn2 O22 92.55(6) 4_576 3_666 ?
O24 Mn2 O24 180.0 4_576 2_645 ?
C11 O11 Mn1 123.32(16) . . ?
C11 O12 Mn2 145.72(15) . . ?
O11 C11 C12 116.5(2) . . ?
O12 C11 O11 126.5(2) . . ?
O12 C11 C12 117.0(2) . . ?
C11 C12 S1 119.32(18) . . ?
C13 C12 C11 128.5(2) . . ?
C13 C12 S1 111.95(18) . . ?
C12 C13 H13 124.0 . . ?
C12 C13 C14 112.0(2) . . ?
C14 C13 H13 124.0 . . ?
C13 C14 H14 123.2 . . ?
C15 C14 C13 113.7(2) . . ?
C15 C14 H14 123.2 . . ?
C14 C15 C15 128.1(3) . 3_767 ?
C14 C15 S1 110.60(18) . . ?
C15 C15 S1 121.3(3) 3_767 . ?
C12 S1 C15 91.70(12) . . ?
C21 O21 Mn1 139.43(18) . . ?
C21 O22 Mn2 130.20(17) . . ?
C30 O23 Mn1 90.66(14) . 2_655 ?
Mn2 O24 Mn1 107.54(7) 2_655 2_655 ?
C30 O24 Mn1 90.63(14) . 2_655 ?
C30 O24 Mn2 139.06(15) . 2_655 ?
O21 C21 C22 114.1(2) . . ?
O22 C21 O21 126.9(2) . . ?
O22 C21 C22 119.0(2) . . ?
C21 C22 S21 117.75(18) . . ?
C23 C22 C21 130.9(2) . . ?
C23 C22 S21 111.3(2) . . ?
C22 C23 H23 123.7 . . ?
C22 C23 C24 112.6(2) . . ?
C24 C23 H23 123.7 . . ?
C23 C24 H24 123.5 . . ?
C25 C24 C23 113.0(2) . . ?
C25 C24 H24 123.5 . . ?
C24 C25 C26 129.0(2) . . ?
C24 C25 S21 111.0(2) . . ?
C26 C25 S21 120.03(19) . . ?
C25 C26 S22 120.84(19) . . ?
C27 C26 C25 127.6(2) . . ?
C27 C26 S22 111.54(19) . . ?
C26 C27 H27 123.6 . . ?
C26 C27 C28 112.8(2) . . ?
C28 C27 H27 123.6 . . ?
C27 C28 H28 123.9 . . ?
C29 C28 C27 112.1(2) . . ?
C29 C28 H28 123.9 . . ?
C28 C29 C30 129.6(2) . . ?
C28 C29 S22 111.84(19) . . ?
C30 C29 S22 118.60(17) . . ?
O23 C30 Mn1 60.81(13) . 2_655 ?
O23 C30 O24 120.7(2) . . ?
O23 C30 C29 119.8(2) . . ?
O24 C30 Mn1 60.04(12) . 2_655 ?
O24 C30 C29 119.5(2) . . ?
C29 C30 Mn1 174.28(16) . 2_655 ?
C25 S21 C22 92.03(13) . . ?
C26 S22 C29 91.66(12) . . ?
C101 N1 Mn1 122.40(16) . . ?
C101 N1 C105 118.6(2) . . ?
C105 N1 Mn1 118.66(16) . . ?
C106 N2 Mn1 117.24(16) . . ?
C106 N2 C110 119.0(2) . . ?
C110 N2 Mn1 123.64(18) . . ?
N1 C101 H101 118.5 . . ?
N1 C101 C102 123.0(2) . . ?
C102 C101 H101 118.5 . . ?
C101 C102 H102 120.9 . . ?
C103 C102 C101 118.1(2) . . ?
C103 C102 H102 120.9 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.6(3) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 120.5 . . ?
C103 C104 C105 119.1(2) . . ?
C105 C104 H104 120.5 . . ?
N1 C105 C104 121.6(2) . . ?
N1 C105 C106 115.5(2) . . ?
C104 C105 C106 122.9(2) . . ?
N2 C106 C105 115.6(2) . . ?
N2 C106 C107 121.3(2) . . ?
C107 C106 C105 123.0(2) . . ?
C106 C107 H107 120.6 . . ?
C108 C107 C106 118.8(3) . . ?
C108 C107 H107 120.6 . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.8(3) . . ?
C109 C108 H108 120.1 . . ?
C108 C109 H109 120.8 . . ?
C108 C109 C110 118.4(3) . . ?
C110 C109 H109 120.8 . . ?
N2 C110 C109 122.6(3) . . ?
N2 C110 H110 118.7 . . ?
C109 C110 H110 118.7 . . ?
C2A C1A H1A 120.2 . . ?
C2A C1A C6A 119.7(7) . . ?
C6A C1A H1A 120.2 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0(7) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.2(7) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A C3A 119.5(7) . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A H5A 119.9 . . ?
C4A C5A C6A 120.2(7) . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.1(7) . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B H1B 119.8 . . ?
C2B C1B C6B 120.3(5) . . ?
C6B C1B H1B 119.8 . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B C1B 120.1(5) . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.8(5) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 119.8 . . ?
C3B C4B C5B 120.3(5) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B C4B 119.8(5) . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B C5B 119.6(5) . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C2C C1C H1C 120.6 . . ?
C2C C1C C6C 118.7(5) . . ?
C6C C1C H1C 120.6 . . ?
C1C C2C H2C 119.0 . . ?
C3C C2C C1C 122.0(5) . . ?
C3C C2C H2C 119.0 . . ?
C2C C3C H3C 120.8 . . ?
C4C C3C C2C 118.3(5) . . ?
C4C C3C H3C 120.8 . . ?
C3C C4C H4C 119.2 . . ?
C3C C4C C5C 121.6(5) . . ?
C5C C4C H4C 119.2 . . ?
C4C C5C H5C 120.4 . . ?
C4C C5C C6C 119.3(5) . . ?
C6C C5C H5C 120.4 . . ?
C1C C6C H6C 120.0 . . ?
C5C C6C C1C 119.9(5) . . ?
C5C C6C H6C 120.0 . . ?
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 2.0939(18) . ?
Mn1 O21 2.0685(19) . ?
Mn1 O23 2.2885(18) 2_645 ?
Mn1 O24 2.2711(18) 2_645 ?
Mn1 C30 2.621(2) 2_645 ?
Mn1 N1 2.206(2) . ?
Mn1 N2 2.266(2) . ?
Mn2 O12 2.1413(19) . ?
Mn2 O12 2.1413(19) 3_666 ?
Mn2 O22 2.1881(17) . ?
Mn2 O22 2.1881(17) 3_666 ?
Mn2 O24 2.1868(16) 2_645 ?
Mn2 O24 2.1868(16) 4_576 ?
O11 C11 1.264(3) . ?
O12 C11 1.252(3) . ?
C11 C12 1.484(3) . ?
C12 C13 1.369(3) . ?
C12 S1 1.726(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C15 C15 1.443(5) 3_767 ?
C15 S1 1.729(3) . ?
O21 C21 1.260(3) . ?
O22 C21 1.247(3) . ?
O23 C30 1.252(3) . ?
O24 C30 1.284(3) . ?
C21 C22 1.485(4) . ?
C22 C23 1.369(4) . ?
C22 S21 1.725(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(4) . ?
C25 C26 1.453(4) . ?
C25 S21 1.721(3) . ?
C26 C27 1.377(3) . ?
C26 S22 1.720(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.422(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(3) . ?
C29 C30 1.461(3) . ?
C29 S22 1.728(2) . ?
N1 C101 1.337(3) . ?
N1 C105 1.357(3) . ?
N2 C106 1.339(3) . ?
N2 C110 1.342(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.392(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.386(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.392(4) . ?
C105 C106 1.489(3) . ?
C106 C107 1.395(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.380(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.373(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.379(4) . ?
C110 H110 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.392(4) . ?
C1A C6A 1.393(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.393(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.393(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.390(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(4) . ?
C6A H6A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.391(4) . ?
C1B C6B 1.392(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.388(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.390(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.395(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.395(4) . ?
C6B H6B 0.9500 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.390(4) . ?
C1C C6C 1.398(4) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.379(4) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.378(4) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.389(4) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.391(4) . ?
C6C H6C 0.9500 . ?
