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#$Date: 2023-03-06 01:21:43 +0200 (Mon, 06 Mar 2023) $
#$Revision: 281641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568604.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_1568604
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            'C69 H71 Mn3 N9 O17 S6'
_chemical_formula_weight         1655.52
_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                 94.705(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4304(5)
_cell_length_b                   25.1354(9)
_cell_length_c                   18.4058(5)
_cell_measurement_reflns_used    14977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.37
_cell_volume                     7575.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (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 0.832
_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  0.0194
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         16855
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+1.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13294
_reflns_number_total             16855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2-final.cif
_cod_data_source_block           SSM-7C
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568604
_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   0.637
_shelx_estimated_absorpt_t_max   0.931
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 0.37299(2) 0.87116(2) 0.53755(2) 0.01711(6) Uani 1 1 d . . . . .
Mn2 Mn 0.26196(2) 0.75019(2) 0.50986(2) 0.01636(6) Uani 1 1 d . . . . .
Mn3 Mn 0.15333(2) 0.62758(2) 0.48012(2) 0.01760(6) Uani 1 1 d . . . . .
O11 O 0.29092(7) 0.86903(5) 0.61961(6) 0.0273(3) Uani 1 1 d . . . . .
O12 O 0.24403(7) 0.78509(5) 0.61353(6) 0.0254(3) Uani 1 1 d . . . . .
O13 O -0.04121(7) 0.66055(5) 0.95264(6) 0.0261(3) Uani 1 1 d . . . . .
O14 O -0.11418(6) 0.71591(4) 1.01395(6) 0.0197(2) Uani 1 1 d . . . . .
C10 C 0.24974(9) 0.83049(7) 0.64105(8) 0.0207(3) Uani 1 1 d . . . . .
C11 C 0.20486(9) 0.84028(7) 0.70675(8) 0.0207(3) Uani 1 1 d . . . . .
C12 C 0.19725(10) 0.88624(7) 0.74550(9) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.221749 0.918991 0.733546 0.032 Uiso 1 1 calc R U . . .
C13 C 0.14927(11) 0.87993(7) 0.80502(9) 0.0278(4) Uani 1 1 d . . . . .
H13 H 0.137997 0.907899 0.837433 0.033 Uiso 1 1 calc R U . . .
C14 C 0.12055(10) 0.82881(7) 0.81102(8) 0.0226(3) Uani 1 1 d . . . . .
C15 C 0.06754(10) 0.80844(7) 0.86442(9) 0.0232(4) Uani 1 1 d . . . . .
C16 C 0.02389(11) 0.83733(7) 0.91106(9) 0.0272(4) Uani 1 1 d . . . . .
H16 H 0.026133 0.875007 0.914697 0.033 Uiso 1 1 calc R U . . .
C17 C -0.02483(10) 0.80509(7) 0.95319(9) 0.0256(4) Uani 1 1 d . . . . .
H17 H -0.058952 0.818852 0.987969 0.031 Uiso 1 1 calc R U . . .
C18 C -0.01769(9) 0.75232(7) 0.93866(8) 0.0212(3) Uani 1 1 d . . . . .
C19 C -0.05973(9) 0.70688(7) 0.96886(8) 0.0196(3) Uani 1 1 d . . . . .
S11 S 0.15280(3) 0.78882(2) 0.74309(2) 0.02347(9) Uani 1 1 d . . . . .
S12 S 0.05035(2) 0.74109(2) 0.87350(2) 0.02303(9) Uani 1 1 d . . . . .
O21 O 0.28431(7) 0.89401(5) 0.45457(6) 0.0277(3) Uani 1 1 d . . . . .
O22 O 0.20901(7) 0.81924(5) 0.45125(6) 0.0268(3) Uani 1 1 d . . . . .
O23 O -0.18407(7) 0.81747(5) 0.07089(6) 0.0269(3) Uani 1 1 d . . . . .
O24 O -0.25490(7) 0.89394(5) 0.06138(6) 0.0268(3) Uani 1 1 d . . . . .
C20 C 0.22440(10) 0.86527(7) 0.43128(8) 0.0209(3) Uani 1 1 d . . . . .
C21 C 0.16662(10) 0.89034(7) 0.37458(8) 0.0221(3) Uani 1 1 d . . . . .
C22 C 0.17097(11) 0.93977(7) 0.34528(9) 0.0277(4) Uani 1 1 d . . . . .
H22 H 0.213920 0.964146 0.358218 0.033 Uiso 1 1 calc R U . . .
C23 C 0.10503(11) 0.95111(7) 0.29365(9) 0.0289(4) Uani 1 1 d . . . . .
H23 H 0.098691 0.984014 0.268436 0.035 Uiso 1 1 calc R U . . .
C24 C 0.05106(10) 0.90968(7) 0.28367(9) 0.0252(4) Uani 1 1 d . . . . .
C25 C -0.02443(10) 0.90968(7) 0.23558(8) 0.0254(4) Uani 1 1 d . . . . .
C26 C -0.07389(11) 0.95269(7) 0.21994(9) 0.0297(4) Uani 1 1 d . . . . .
H26 H -0.064827 0.986698 0.241632 0.036 Uiso 1 1 calc R U . . .
C27 C -0.13986(11) 0.94122(7) 0.16815(9) 0.0266(4) Uani 1 1 d . . . . .
H27 H -0.180126 0.966618 0.151874 0.032 Uiso 1 1 calc R U . . .
C28 C -0.13977(10) 0.89003(7) 0.14398(8) 0.0217(3) Uani 1 1 d . . . . .
C29 C -0.19764(10) 0.86461(7) 0.08773(8) 0.0213(3) Uani 1 1 d . . . . .
S21 S 0.08100(3) 0.85658(2) 0.33890(2) 0.02509(10) Uani 1 1 d . . . . .
S22 S -0.05830(3) 0.85475(2) 0.18564(2) 0.02437(9) Uani 1 1 d . . . . .
O31 O 0.27988(7) 0.71681(5) 0.40483(6) 0.0253(3) Uani 1 1 d . . . . .
O32 O 0.23066(7) 0.63354(5) 0.39520(6) 0.0266(3) Uani 1 1 d . . . . .
O33 O 0.63916(6) 0.78577(4) 0.00445(6) 0.0203(2) Uani 1 1 d . . . . .
O34 O 0.56831(7) 0.84186(5) 0.06696(6) 0.0279(3) Uani 1 1 d . . . . .
C30 C 0.27185(9) 0.67222(7) 0.37469(8) 0.0200(3) Uani 1 1 d . . . . .
C31 C 0.31444(9) 0.66363(7) 0.30741(8) 0.0205(3) Uani 1 1 d . . . . .
C32 C 0.31752(11) 0.61876(7) 0.26593(9) 0.0263(4) Uani 1 1 d . . . . .
H32 H 0.290103 0.586667 0.276083 0.032 Uiso 1 1 calc R U . . .
C33 C 0.36572(11) 0.62498(7) 0.20631(10) 0.0296(4) Uani 1 1 d . . . . .
H33 H 0.374210 0.597633 0.172121 0.035 Uiso 1 1 calc R U . . .
C34 C 0.39886(10) 0.67494(7) 0.20338(9) 0.0240(4) Uani 1 1 d . . . . .
C35 C 0.45287(10) 0.69516(7) 0.15098(9) 0.0239(4) Uani 1 1 d . . . . .
C36 C 0.49563(11) 0.66601(7) 0.10389(9) 0.0292(4) Uani 1 1 d . . . . .
H36 H 0.491855 0.628422 0.099451 0.035 Uiso 1 1 calc R U . . .
C37 C 0.54586(10) 0.69774(7) 0.06270(9) 0.0263(4) Uani 1 1 d . . . . .
H37 H 0.579470 0.683762 0.027663 0.032 Uiso 1 1 calc R U . . .
C38 C 0.54100(9) 0.75033(7) 0.07850(9) 0.0218(3) Uani 1 1 d . . . . .
C39 C 0.58503(9) 0.79536(7) 0.04965(8) 0.0205(3) Uani 1 1 d . . . . .
S31 S 0.37025(2) 0.71429(2) 0.27364(2) 0.02314(9) Uani 1 1 d . . . . .
S32 S 0.47307(2) 0.76205(2) 0.14355(2) 0.02376(9) Uani 1 1 d . . . . .
N11 N 0.41685(8) 0.95396(5) 0.55762(7) 0.0211(3) Uani 1 1 d . . . . .
N12 N 0.48153(8) 0.86632(5) 0.62101(7) 0.0212(3) Uani 1 1 d . . . . .
C101 C 0.38263(10) 0.99657(7) 0.52380(9) 0.0249(4) Uani 1 1 d . . . . .
H101 H 0.343217 0.990786 0.483878 0.030 Uiso 1 1 calc R U . . .
C102 C 0.40132(10) 1.04853(7) 0.54360(10) 0.0264(4) Uani 1 1 d . . . . .
C103 C 0.45852(11) 1.05574(7) 0.60225(10) 0.0322(4) Uani 1 1 d . . . . .
H103 H 0.472835 1.090703 0.618215 0.039 Uiso 1 1 calc R U . . .
C104 C 0.49492(11) 1.01236(7) 0.63771(10) 0.0314(4) Uani 1 1 d . . . . .
H104 H 0.534235 1.017305 0.677936 0.038 Uiso 1 1 calc R U . . .
C105 C 0.47346(10) 0.96158(7) 0.61398(9) 0.0219(3) Uani 1 1 d . . . . .
C106 C 0.51164(10) 0.91283(7) 0.64712(9) 0.0221(3) Uani 1 1 d . . . . .
C107 C 0.57584(11) 0.91436(8) 0.70170(9) 0.0294(4) Uani 1 1 d . . . . .
H107 H 0.596707 0.947485 0.719740 0.035 Uiso 1 1 calc R U . . .
C108 C 0.60859(11) 0.86734(8) 0.72911(10) 0.0314(4) Uani 1 1 d . . . . .
H108 H 0.651392 0.867972 0.767073 0.038 Uiso 1 1 calc R U . . .
C109 C 0.57931(11) 0.81912(7) 0.70148(10) 0.0289(4) Uani 1 1 d . . . . .
C110 C 0.51522(10) 0.82083(7) 0.64722(9) 0.0261(4) Uani 1 1 d . . . . .
H110 H 0.494218 0.788140 0.627725 0.031 Uiso 1 1 calc R U . . .
C111 C 0.36068(12) 1.09461(8) 0.50290(11) 0.0366(4) Uani 1 1 d . . . . .
H11A H 0.402476 1.118311 0.485830 0.055 Uiso 1 1 calc R U . . .
H11B H 0.327102 1.114277 0.535382 0.055 Uiso 1 1 calc R U . . .
H11C H 0.326020 1.081243 0.460980 0.055 Uiso 1 1 calc R U . . .
C112 C 0.61411(13) 0.76684(8) 0.72953(12) 0.0413(5) Uani 1 1 d . . . . .
H11D H 0.585851 0.737539 0.702934 0.062 Uiso 1 1 calc R U . . .
H11E H 0.606600 0.763585 0.781615 0.062 Uiso 1 1 calc R U . . .
H11F H 0.672493 0.765415 0.722276 0.062 Uiso 1 1 calc R U . . .
N21 N 0.03858(8) 0.63006(6) 0.40325(7) 0.0253(3) Uani 1 1 d . . . . .
N22 N 0.11403(8) 0.54415(6) 0.46177(8) 0.0249(3) Uani 1 1 d . . . . .
C201 C 0.00345(11) 0.67469(8) 0.37617(9) 0.0294(4) Uani 1 1 d . . . . .
H201 H 0.024499 0.707765 0.394235 0.035 Uiso 1 1 calc R U . . .
C202 C -0.06216(11) 0.67557(9) 0.32305(10) 0.0357(5) Uani 1 1 d . . . . .
C203 C -0.09081(12) 0.62650(9) 0.29819(11) 0.0414(5) Uani 1 1 d . . . . .
H203 H -0.134417 0.624807 0.261030 0.050 Uiso 1 1 calc R U . . .
C204 C -0.05685(12) 0.58007(9) 0.32670(11) 0.0385(5) Uani 1 1 d . . . . .
H204 H -0.077756 0.546553 0.310230 0.046 Uiso 1 1 calc R U . . .
C205 C 0.00846(10) 0.58278(7) 0.37993(9) 0.0269(4) Uani 1 1 d . . . . .
C206 C 0.04903(10) 0.53504(7) 0.41340(9) 0.0266(4) Uani 1 1 d . . . . .
C207 C 0.02211(12) 0.48356(8) 0.39877(11) 0.0381(5) Uani 1 1 d . . . . .
H207 H -0.024250 0.477387 0.365514 0.046 Uiso 1 1 calc R U . . .
C208 C 0.06302(14) 0.44151(8) 0.43278(13) 0.0463(6) Uani 1 1 d . . . . .
H208 H 0.044895 0.406182 0.422672 0.056 Uiso 1 1 calc R U . . .
C209 C 0.13027(13) 0.45018(8) 0.48155(12) 0.0411(5) Uani 1 1 d . . . . .
C210 C 0.15283(11) 0.50258(7) 0.49452(11) 0.0328(4) Uani 1 1 d . . . . .
H210 H 0.198304 0.509481 0.528480 0.039 Uiso 1 1 calc R U . . .
C211 C -0.09773(13) 0.72734(10) 0.29399(12) 0.0476(6) Uani 1 1 d . . . . .
H21A H -0.156688 0.727692 0.298788 0.071 Uiso 1 1 calc R U . . .
H21B H -0.087630 0.731014 0.242489 0.071 Uiso 1 1 calc R U . . .
H21C H -0.072000 0.756991 0.321787 0.071 Uiso 1 1 calc R U . . .
C212 C 0.17801(17) 0.40557(9) 0.51970(16) 0.0674(8) Uani 1 1 d . . . . .
H21D H 0.205820 0.418856 0.565257 0.101 Uiso 1 1 calc R U . . .
H21E H 0.218567 0.392112 0.488105 0.101 Uiso 1 1 calc R U . . .
H21F H 0.140659 0.376777 0.530536 0.101 Uiso 1 1 calc R U . . .
O1D O 0.60800(16) 0.53917(7) 0.43746(9) 0.0879(7) Uani 1 1 d . U . . .
C11D C 0.61972(15) 0.50659(9) 0.48649(12) 0.0501(6) Uani 1 1 d . U . . .
H11G H 0.642253 0.473165 0.474757 0.060 Uiso 1 1 calc R U . . .
N1D N 0.60330(11) 0.51460(7) 0.55442(9) 0.0381(4) Uani 1 1 d . U . . .
C12D C 0.6134(2) 0.47256(10) 0.60768(13) 0.0685(8) Uani 1 1 d . U . . .
H12A H 0.650024 0.484547 0.649150 0.103 Uiso 1 1 calc R U . . .
H12B H 0.636858 0.441238 0.585540 0.103 Uiso 1 1 calc R U . . .
H12C H 0.560139 0.463321 0.624549 0.103 Uiso 1 1 calc R U . . .
C13D C 0.57048(15) 0.56513(9) 0.57592(12) 0.0509(6) Uani 1 1 d . U . . .
H13A H 0.598547 0.576410 0.622401 0.076 Uiso 1 1 calc R U . . .
H13B H 0.511946 0.561319 0.581432 0.076 Uiso 1 1 calc R U . . .
H13C H 0.578724 0.591866 0.538468 0.076 Uiso 1 1 calc R U . . .
O2D O 0.83169(12) 0.52177(7) 0.73725(10) 0.0707(5) Uani 1 1 d . . . . .
C21D C 0.79892(15) 0.55984(10) 0.70694(13) 0.0505(6) Uani 1 1 d . . . . .
H21G H 0.760253 0.552543 0.666946 0.061 Uiso 1 1 calc R U . . .
N2D N 0.81140(11) 0.61046(8) 0.72374(10) 0.0451(4) Uani 1 1 d . . . . .
C22D C 0.76568(19) 0.65268(12) 0.6870(2) 0.0900(11) Uani 1 1 d . . . . .
H22A H 0.803123 0.676628 0.664138 0.135 Uiso 1 1 calc R U . . .
H22B H 0.736161 0.672607 0.722327 0.135 Uiso 1 1 calc R U . . .
H22C H 0.726568 0.637608 0.649495 0.135 Uiso 1 1 calc R U . . .
C23D C 0.8675(2) 0.62596(12) 0.78415(16) 0.0781(9) Uani 1 1 d . . . . .
H23A H 0.848904 0.659222 0.805071 0.117 Uiso 1 1 calc R U . . .
H23B H 0.921950 0.631215 0.767133 0.117 Uiso 1 1 calc R U . . .
H23C H 0.870027 0.598005 0.821375 0.117 Uiso 1 1 calc R U . . .
N3D N 0.60859(12) 0.48847(8) 0.05090(10) 0.0463(4) Uani 1 1 d . U . . .
O3D O 0.64613(19) 0.44827(9) -0.05318(12) 0.0763(8) Uani 0.776(2) 1 d . U P A 1
C31D C 0.65241(19) 0.48422(12) -0.00861(16) 0.0474(7) Uani 0.776(2) 1 d . U P A
1
H31D H 0.690958 0.511474 -0.015936 0.057 Uiso 0.776(2) 1 calc R U P A 1
C32D C 0.6169(3) 0.53210(16) 0.0977(2) 0.0810(11) Uani 0.776(2) 1 d . U P A 1
H32D H 0.639987 0.520372 0.145882 0.122 Uiso 0.776(2) 1 calc R U P A 1
H32E H 0.563254 0.548237 0.102167 0.122 Uiso 0.776(2) 1 calc R U P A 1
H32F H 0.653379 0.558356 0.078109 0.122 Uiso 0.776(2) 1 calc R U P A 1
C33D C 0.55309(19) 0.44595(14) 0.06497(17) 0.0568(9) Uani 0.776(2) 1 d . U P A 1
H33A H 0.499750 0.460905 0.073940 0.085 Uiso 0.776(2) 1 calc R U P A 1
H33B H 0.574791 0.425840 0.107887 0.085 Uiso 0.776(2) 1 calc R U P A 1
H33C H 0.547007 0.422201 0.022642 0.085 Uiso 0.776(2) 1 calc R U P A 1
O3A O 0.5062(5) 0.5326(3) 0.1206(4) 0.064(2) Uani 0.224(2) 1 d . U P A 2
C31A C 0.5327(7) 0.4927(5) 0.0899(6) 0.055(2) Uani 0.224(2) 1 d . U P A 2
H31A H 0.500869 0.461270 0.091581 0.066 Uiso 0.224(2) 1 calc R U P A 2
C32A C 0.6238(9) 0.4454(6) 0.0188(7) 0.076(2) Uani 0.224(2) 1 d . U P A 2
H32A H 0.604036 0.415234 0.046176 0.114 Uiso 0.224(2) 1 calc R U P A 2
H32B H 0.682909 0.441986 0.015878 0.114 Uiso 0.224(2) 1 calc R U P A 2
H32C H 0.596351 0.445559 -0.030532 0.114 Uiso 0.224(2) 1 calc R U P A 2
C33A C 0.6562(8) 0.5390(5) 0.0642(7) 0.061(2) Uani 0.224(2) 1 d . U P A 2
H33D H 0.686242 0.537537 0.112383 0.091 Uiso 0.224(2) 1 calc R U P A 2
H33E H 0.618632 0.569310 0.062054 0.091 Uiso 0.224(2) 1 calc R U P A 2
H33F H 0.694871 0.543047 0.026734 0.091 Uiso 0.224(2) 1 calc R U P A 2
O4D O 0.86763(19) 0.81995(12) 0.43028(18) 0.0940(10) Uani 0.766(2) 1 d D U P B 1
C41D C 0.8264(2) 0.82164(15) 0.4821(2) 0.0655(10) Uani 0.766(2) 1 d D U P B 1
H41D H 0.828594 0.853375 0.510244 0.079 Uiso 0.766(2) 1 calc R U P B 1
N4D N 0.77860(18) 0.78272(11) 0.50269(15) 0.0594(7) Uani 0.766(2) 1 d D U P B 1
C42D C 0.7333(4) 0.7867(3) 0.5670(4) 0.0751(16) Uani 0.766(2) 1 d D U P B 1
H42A H 0.675928 0.777694 0.554008 0.113 Uiso 0.766(2) 1 calc R U P B 1
H42B H 0.737071 0.823115 0.585934 0.113 Uiso 0.766(2) 1 calc R U P B 1
H42C H 0.756405 0.761952 0.604301 0.113 Uiso 0.766(2) 1 calc R U P B 1
C43D C 0.7760(4) 0.73216(17) 0.4642(3) 0.0892(15) Uani 0.766(2) 1 d D U P B 1
H43A H 0.734607 0.709177 0.483493 0.134 Uiso 0.766(2) 1 calc R U P B 1
H43B H 0.829505 0.714890 0.471182 0.134 Uiso 0.766(2) 1 calc R U P B 1
H43C H 0.761985 0.738332 0.412140 0.134 Uiso 0.766(2) 1 calc R U P B 1
O4A O 0.6373(6) 0.7036(4) 0.5711(6) 0.105(3) Uiso 0.234(2) 1 d D U P B 2
C41A C 0.6821(7) 0.7093(5) 0.5235(7) 0.076(3) Uiso 0.234(2) 1 d D U P B 2
H41A H 0.679009 0.682623 0.486732 0.091 Uiso 0.234(2) 1 calc R U P B 2
N4A N 0.7352(6) 0.7479(4) 0.5155(6) 0.076(2) Uiso 0.234(2) 1 d D U P B 2
C42A C 0.7825(14) 0.7472(8) 0.4520(9) 0.087(3) Uiso 0.234(2) 1 d D U P B 2
H42X H 0.781639 0.782633 0.429726 0.131 Uiso 0.234(2) 1 calc R U P B 2
H42Y H 0.758684 0.721329 0.416466 0.131 Uiso 0.234(2) 1 calc R U P B 2
H42Z H 0.839025 0.737109 0.466919 0.131 Uiso 0.234(2) 1 calc R U P B 2
C43A C 0.7507(16) 0.7919(11) 0.5664(13) 0.067(3) Uiso 0.234(2) 1 d D U P B 2
H43X H 0.786861 0.817797 0.545568 0.101 Uiso 0.234(2) 1 calc R U P B 2
H43Y H 0.776782 0.778337 0.612473 0.101 Uiso 0.234(2) 1 calc R U P B 2
H43Z H 0.698945 0.809129 0.575213 0.101 Uiso 0.234(2) 1 calc R U P B 2
N5D N 0.19761(12) 0.60056(8) 0.76661(11) 0.0504(5) Uani 1 1 d . U . . .
O5D O 0.1621(2) 0.52273(15) 0.7083(2) 0.0713(10) Uani 0.597(3) 1 d . U P C 1
C51D C 0.1619(2) 0.57116(18) 0.7092(2) 0.0534(10) Uani 0.597(3) 1 d . U P C 1
H51D H 0.136082 0.589541 0.668505 0.064 Uiso 0.597(3) 1 calc R U P C 1
C52D C 0.2018(3) 0.65772(18) 0.7557(3) 0.0724(13) Uani 0.597(3) 1 d . U P C 1
H52A H 0.186950 0.676076 0.799673 0.109 Uiso 0.597(3) 1 calc R U P C 1
H52B H 0.163863 0.667982 0.714222 0.109 Uiso 0.597(3) 1 calc R U P C 1
H52C H 0.257549 0.667648 0.745832 0.109 Uiso 0.597(3) 1 calc R U P C 1
C53D C 0.2506(3) 0.5753(2) 0.8191(2) 0.0614(12) Uani 0.597(3) 1 d . U P C 1
H53A H 0.236215 0.585369 0.867878 0.092 Uiso 0.597(3) 1 calc R U P C 1
H53B H 0.306864 0.586272 0.812988 0.092 Uiso 0.597(3) 1 calc R U P C 1
H53C H 0.245791 0.536685 0.813198 0.092 Uiso 0.597(3) 1 calc R U P C 1
O5A O 0.1733(4) 0.5126(2) 0.7554(4) 0.0799(16) Uani 0.403(3) 1 d . U P C 2
C51A C 0.2068(4) 0.5498(3) 0.7845(4) 0.0557(14) Uani 0.403(3) 1 d . U P C 2
H51A H 0.244431 0.542185 0.825093 0.067 Uiso 0.403(3) 1 calc R U P C 2
C52A C 0.2434(5) 0.6426(3) 0.8091(4) 0.0687(17) Uani 0.403(3) 1 d . U P C 2
H52D H 0.205604 0.663321 0.836380 0.103 Uiso 0.403(3) 1 calc R U P C 2
H52E H 0.269929 0.666175 0.775748 0.103 Uiso 0.403(3) 1 calc R U P C 2
H52F H 0.284962 0.626168 0.843152 0.103 Uiso 0.403(3) 1 calc R U P C 2
C53A C 0.1266(5) 0.6187(3) 0.7237(4) 0.082(2) Uani 0.403(3) 1 d . U P C 2
H53X H 0.102021 0.648350 0.748675 0.123 Uiso 0.403(3) 1 calc R U P C 2
H53Y H 0.087097 0.589525 0.717085 0.123 Uiso 0.403(3) 1 calc R U P C 2
H53Z H 0.141983 0.630594 0.676051 0.123 Uiso 0.403(3) 1 calc R U P C 2
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 158.53(5) . 4_675 ?
O11 Mn1 O14 100.94(4) . 4_675 ?
O11 Mn1 C19 130.22(5) . 4_675 ?
O11 Mn1 N11 97.03(5) . . ?
O11 Mn1 N12 91.55(5) . . ?
O13 Mn1 C19 28.32(4) 4_675 4_675 ?
O14 Mn1 O13 57.65(4) 4_675 4_675 ?
O14 Mn1 C19 29.38(4) 4_675 4_675 ?
O14 Mn1 N12 89.86(4) 4_675 . ?
O21 Mn1 O11 94.68(5) . . ?
O21 Mn1 O13 91.58(5) . 4_675 ?
O21 Mn1 O14 101.32(4) . 4_675 ?
O21 Mn1 C19 98.53(5) . 4_675 ?
O21 Mn1 N11 93.49(5) . . ?
O21 Mn1 N12 165.90(5) . . ?
N11 Mn1 O13 103.06(4) . 4_675 ?
N11 Mn1 O14 155.58(4) . 4_675 ?
N11 Mn1 C19 129.47(5) . 4_675 ?
N11 Mn1 N12 73.17(5) . . ?
N12 Mn1 O13 87.15(5) . 4_675 ?
N12 Mn1 C19 86.97(5) . 4_675 ?
O12 Mn2 O14 90.31(4) . 4_675 ?
O12 Mn2 O22 92.08(5) . . ?
O12 Mn2 O23 86.58(5) . 4_676 ?
O12 Mn2 O31 178.80(5) . . ?
O12 Mn2 O33 90.90(4) . 4_576 ?
O14 Mn2 O33 178.44(4) 4_675 4_576 ?
O22 Mn2 O14 92.23(4) . 4_675 ?
O22 Mn2 O33 88.71(4) . 4_576 ?
O23 Mn2 O14 87.06(4) 4_676 4_675 ?
O23 Mn2 O22 178.48(5) 4_676 . ?
O23 Mn2 O33 92.03(4) 4_676 4_576 ?
O31 Mn2 O14 89.28(4) . 4_675 ?
O31 Mn2 O22 86.81(5) . . ?
O31 Mn2 O23 94.52(5) . 4_676 ?
O31 Mn2 O33 89.53(4) . 4_576 ?
O24 Mn3 O33 100.83(4) 4_676 4_576 ?
O24 Mn3 O34 91.84(5) 4_676 4_576 ?
O24 Mn3 C39 98.82(5) 4_676 4_576 ?
O24 Mn3 N21 164.24(5) 4_676 . ?
O24 Mn3 N22 92.75(5) 4_676 . ?
O32 Mn3 O24 96.05(5) . 4_676 ?
O32 Mn3 O33 99.13(4) . 4_576 ?
O32 Mn3 O34 156.64(5) . 4_576 ?
O32 Mn3 C39 128.29(5) . 4_576 ?
O32 Mn3 N21 93.24(5) . . ?
O32 Mn3 N22 98.10(5) . . ?
O33 Mn3 O34 57.71(4) 4_576 4_576 ?
O33 Mn3 C39 29.41(4) 4_576 4_576 ?
O33 Mn3 N21 90.19(5) 4_576 . ?
O34 Mn3 C39 28.39(4) 4_576 4_576 ?
N21 Mn3 O34 84.52(5) . 4_576 ?
N21 Mn3 C39 85.23(5) . 4_576 ?
N22 Mn3 O33 156.73(5) . 4_576 ?
N22 Mn3 O34 103.46(5) . 4_576 ?
N22 Mn3 C39 130.03(5) . 4_576 ?
N22 Mn3 N21 73.31(5) . . ?
C10 O11 Mn1 129.37(11) . . ?
C10 O12 Mn2 136.40(10) . . ?
C19 O13 Mn1 89.19(9) . 4_576 ?
Mn2 O14 Mn1 106.42(4) 4_576 4_576 ?
C19 O14 Mn1 91.96(9) . 4_576 ?
C19 O14 Mn2 137.24(10) . 4_576 ?
O11 C10 C11 116.18(15) . . ?
O12 C10 O11 126.75(14) . . ?
O12 C10 C11 117.07(14) . . ?
C10 C11 S11 119.23(12) . . ?
C12 C11 C10 129.47(15) . . ?
C12 C11 S11 111.29(12) . . ?
C11 C12 H12 123.5 . . ?
C11 C12 C13 112.99(16) . . ?
C13 C12 H12 123.5 . . ?
C12 C13 H13 123.7 . . ?
C14 C13 C12 112.61(15) . . ?
C14 C13 H13 123.7 . . ?
C13 C14 C15 127.53(15) . . ?
C13 C14 S11 111.03(12) . . ?
C15 C14 S11 121.40(13) . . ?
C14 C15 S12 121.38(12) . . ?
C16 C15 C14 127.46(16) . . ?
C16 C15 S12 111.13(12) . . ?
C15 C16 H16 123.6 . . ?
C15 C16 C17 112.87(16) . . ?
C17 C16 H16 123.6 . . ?
C16 C17 H17 123.6 . . ?
C18 C17 C16 112.89(15) . . ?
C18 C17 H17 123.6 . . ?
C17 C18 C19 129.32(14) . . ?
C17 C18 S12 111.52(12) . . ?
C19 C18 S12 119.15(12) . . ?
O13 C19 Mn1 62.49(8) . 4_576 ?
O13 C19 O14 120.98(15) . . ?
O13 C19 C18 120.32(14) . . ?
O14 C19 Mn1 58.66(8) . 4_576 ?
O14 C19 C18 118.68(14) . . ?
C18 C19 Mn1 173.42(11) . 4_576 ?
C11 S11 C14 92.07(8) . . ?
C15 S12 C18 91.56(8) . . ?
C20 O21 Mn1 124.26(11) . . ?
C20 O22 Mn2 143.18(11) . . ?
C29 O23 Mn2 142.40(11) . 4_575 ?
C29 O24 Mn3 126.25(11) . 4_575 ?
O21 C20 C21 115.34(15) . . ?
O22 C20 O21 126.90(15) . . ?
O22 C20 C21 117.76(15) . . ?
C20 C21 S21 120.71(13) . . ?
C22 C21 C20 127.80(15) . . ?
C22 C21 S21 111.49(12) . . ?
C21 C22 H22 123.5 . . ?
C21 C22 C23 112.93(16) . . ?
C23 C22 H22 123.5 . . ?
C22 C23 H23 123.5 . . ?
C24 C23 C22 112.94(16) . . ?
C24 C23 H23 123.5 . . ?
C23 C24 C25 126.03(16) . . ?
C23 C24 S21 111.03(13) . . ?
C25 C24 S21 122.90(13) . . ?
C24 C25 S22 122.85(13) . . ?
C26 C25 C24 125.90(16) . . ?
C26 C25 S22 111.10(12) . . ?
C25 C26 H26 123.5 . . ?
C25 C26 C27 112.96(16) . . ?
C27 C26 H26 123.5 . . ?
C26 C27 H27 123.5 . . ?
C28 C27 C26 113.07(16) . . ?
C28 C27 H27 123.5 . . ?
C27 C28 C29 127.90(15) . . ?
C27 C28 S22 111.16(12) . . ?
C29 C28 S22 120.92(13) . . ?
O23 C29 O24 127.01(15) . . ?
O23 C29 C28 117.53(15) . . ?
O24 C29 C28 115.45(15) . . ?
C24 S21 C21 91.61(8) . . ?
C25 S22 C28 91.71(8) . . ?
C30 O31 Mn2 136.91(10) . . ?
C30 O32 Mn3 130.62(10) . . ?
Mn2 O33 Mn3 107.32(4) 4_675 4_675 ?
C39 O33 Mn2 136.42(10) . 4_675 ?
C39 O33 Mn3 92.04(10) . 4_675 ?
C39 O34 Mn3 88.67(9) . 4_675 ?
O31 C30 O32 126.67(14) . . ?
O31 C30 C31 117.32(14) . . ?
O32 C30 C31 116.00(14) . . ?
C30 C31 S31 119.74(12) . . ?
C32 C31 C30 128.84(15) . . ?
C32 C31 S31 111.41(11) . . ?
C31 C32 H32 123.5 . . ?
C31 C32 C33 113.05(15) . . ?
C33 C32 H32 123.5 . . ?
C32 C33 H33 123.8 . . ?
C34 C33 C32 112.41(15) . . ?
C34 C33 H33 123.8 . . ?
C33 C34 C35 127.71(15) . . ?
C33 C34 S31 111.24(12) . . ?
C35 C34 S31 121.04(13) . . ?
C34 C35 S32 121.73(13) . . ?
C36 C35 C34 127.18(17) . . ?
C36 C35 S32 111.06(13) . . ?
C35 C36 H36 123.5 . . ?
C35 C36 C37 112.95(17) . . ?
C37 C36 H36 123.5 . . ?
C36 C37 H37 123.6 . . ?
C38 C37 C36 112.81(15) . . ?
C38 C37 H37 123.6 . . ?
C37 C38 C39 129.41(14) . . ?
C37 C38 S32 111.54(12) . . ?
C39 C38 S32 119.04(12) . . ?
O33 C39 Mn3 58.54(8) . 4_675 ?
O33 C39 C38 118.44(15) . . ?
O34 C39 Mn3 62.94(9) . 4_675 ?
O34 C39 O33 121.18(15) . . ?
O34 C39 C38 120.34(14) . . ?
C38 C39 Mn3 171.92(11) . 4_675 ?
C31 S31 C34 91.87(8) . . ?
C35 S32 C38 91.62(8) . . ?
C101 N11 Mn1 123.60(11) . . ?
C101 N11 C105 118.72(14) . . ?
C105 N11 Mn1 117.02(11) . . ?
C106 N12 Mn1 116.33(11) . . ?
C110 N12 Mn1 124.70(11) . . ?
C110 N12 C106 118.93(14) . . ?
N11 C101 H101 118.1 . . ?
N11 C101 C102 123.85(16) . . ?
C102 C101 H101 118.1 . . ?
C101 C102 C103 116.79(16) . . ?
C101 C102 C111 121.03(17) . . ?
C103 C102 C111 122.18(17) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.34(17) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 120.4 . . ?
C103 C104 C105 119.29(17) . . ?
C105 C104 H104 120.4 . . ?
N11 C105 C104 120.99(16) . . ?
N11 C105 C106 116.12(14) . . ?
C104 C105 C106 122.88(15) . . ?
N12 C106 C105 116.14(14) . . ?
N12 C106 C107 121.06(16) . . ?
C107 C106 C105 122.80(15) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.30(17) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C109 120.19(16) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 C110 117.14(16) . . ?
C108 C109 C112 121.77(17) . . ?
C110 C109 C112 121.08(17) . . ?
N12 C110 C109 123.34(16) . . ?
N12 C110 H110 118.3 . . ?
C109 C110 H110 118.3 . . ?
C102 C111 H11A 109.5 . . ?
C102 C111 H11B 109.5 . . ?
C102 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C109 C112 H11D 109.5 . . ?
C109 C112 H11E 109.5 . . ?
C109 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C201 N21 Mn3 124.56(12) . . ?
C201 N21 C205 119.06(15) . . ?
C205 N21 Mn3 116.18(12) . . ?
C206 N22 Mn3 117.76(12) . . ?
C210 N22 Mn3 123.23(12) . . ?
C210 N22 C206 118.98(16) . . ?
N21 C201 H201 118.0 . . ?
N21 C201 C202 123.99(18) . . ?
C202 C201 H201 118.0 . . ?
C201 C202 C211 121.18(19) . . ?
C203 C202 C201 116.09(18) . . ?
C203 C202 C211 122.72(18) . . ?
C202 C203 H203 119.6 . . ?
C204 C203 C202 120.82(18) . . ?
C204 C203 H203 119.6 . . ?
C203 C204 H204 120.3 . . ?
C203 C204 C205 119.36(19) . . ?
C205 C204 H204 120.3 . . ?
N21 C205 C204 120.64(17) . . ?
N21 C205 C206 116.23(15) . . ?
C204 C205 C206 123.14(17) . . ?
N22 C206 C205 116.13(15) . . ?
N22 C206 C207 120.52(18) . . ?
C207 C206 C205 123.32(17) . . ?
C206 C207 H207 120.2 . . ?
C208 C207 C206 119.51(19) . . ?
C208 C207 H207 120.2 . . ?
C207 C208 H208 119.7 . . ?
C207 C208 C209 120.59(19) . . ?
C209 C208 H208 119.7 . . ?
C208 C209 C210 116.79(19) . . ?
C208 C209 C212 122.9(2) . . ?
C210 C209 C212 120.4(2) . . ?
N22 C210 C209 123.59(19) . . ?
N22 C210 H210 118.2 . . ?
C209 C210 H210 118.2 . . ?
C202 C211 H21A 109.5 . . ?
C202 C211 H21B 109.5 . . ?
C202 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C209 C212 H21D 109.5 . . ?
C209 C212 H21E 109.5 . . ?
C209 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
O1D C11D H11G 117.7 . . ?
O1D C11D N1D 124.5(2) . . ?
N1D C11D H11G 117.7 . . ?
C11D N1D C12D 120.85(19) . . ?
C11D N1D C13D 120.27(18) . . ?
C12D N1D C13D 118.80(18) . . ?
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 . . ?
O2D C21D H21G 116.6 . . ?
O2D C21D N2D 126.7(2) . . ?
N2D C21D H21G 116.6 . . ?
C21D N2D C22D 122.4(2) . . ?
C21D N2D C23D 121.3(2) . . ?
C22D N2D C23D 116.2(2) . . ?
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 N3D C32D 121.8(3) . . ?
C31D N3D C33D 118.0(2) . . ?
C32D N3D C33D 120.2(3) . . ?
C31A N3D C33A 107.8(7) . . ?
C32A N3D C31A 119.3(8) . . ?
C32A N3D C33A 132.7(8) . . ?
N3D C31D H31D 117.4 . . ?
O3D C31D N3D 125.3(3) . . ?
O3D C31D H31D 117.4 . . ?
N3D C32D H32D 109.5 . . ?
N3D C32D H32E 109.5 . . ?
N3D C32D H32F 109.5 . . ?
H32D C32D H32E 109.5 . . ?
H32D C32D H32F 109.5 . . ?
H32E C32D H32F 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 . . ?
N3D C31A H31A 116.1 . . ?
O3A C31A N3D 127.8(10) . . ?
O3A C31A H31A 116.1 . . ?
N3D C32A H32A 109.5 . . ?
N3D C32A H32B 109.5 . . ?
N3D C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N3D C33A H33D 109.5 . . ?
N3D C33A H33E 109.5 . . ?
N3D C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O4D C41D H41D 117.3 . . ?
O4D C41D N4D 125.3(4) . . ?
N4D C41D H41D 117.3 . . ?
C41D N4D C42D 122.4(4) . . ?
C41D N4D C43D 120.0(3) . . ?
C42D N4D C43D 117.4(4) . . ?
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 . . ?
O4A C41A H41A 115.9 . . ?
O4A C41A N4A 128.2(13) . . ?
N4A C41A H41A 115.9 . . ?
C41A N4A C42A 118.7(12) . . ?
C41A N4A C43A 124.7(13) . . ?
C43A N4A C42A 116.6(11) . . ?
N4A C42A H42X 109.5 . . ?
N4A C42A H42Y 109.5 . . ?
N4A C42A H42Z 109.5 . . ?
H42X C42A H42Y 109.5 . . ?
H42X C42A H42Z 109.5 . . ?
H42Y C42A H42Z 109.5 . . ?
N4A C43A H43X 109.5 . . ?
N4A C43A H43Y 109.5 . . ?
N4A C43A H43Z 109.5 . . ?
H43X C43A H43Y 109.5 . . ?
H43X C43A H43Z 109.5 . . ?
H43Y C43A H43Z 109.5 . . ?
C51D N5D C52D 116.5(3) . . ?
C51D N5D C53D 119.2(3) . . ?
C53D N5D C52D 120.7(4) . . ?
C51A N5D C52A 120.9(5) . . ?
C51A N5D C53A 121.1(5) . . ?
C53A N5D C52A 114.8(5) . . ?
N5D C51D H51D 118.5 . . ?
O5D C51D N5D 123.0(4) . . ?
O5D C51D H51D 118.5 . . ?
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 . . ?
N5D C51A H51A 116.3 . . ?
O5A C51A N5D 127.4(7) . . ?
O5A C51A H51A 116.3 . . ?
N5D C52A H52D 109.5 . . ?
N5D C52A H52E 109.5 . . ?
N5D C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N5D C53A H53X 109.5 . . ?
N5D C53A H53Y 109.5 . . ?
N5D C53A H53Z 109.5 . . ?
H53X C53A H53Y 109.5 . . ?
H53X C53A H53Z 109.5 . . ?
H53Y C53A H53Z 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 2.1063(11) . yes
Mn1 O13 2.3296(11) 4_675 ?
Mn1 O14 2.2444(11) 4_675 ?
Mn1 C19 2.6263(16) 4_675 ?
Mn1 O21 2.1025(12) . yes
Mn1 N11 2.2233(14) . yes
Mn1 N12 2.2595(14) . yes
Mn2 O12 2.1423(11) . yes
Mn2 O14 2.2019(10) 4_675 yes
Mn2 O22 2.1861(12) . yes
Mn2 O23 2.1856(12) 4_676 yes
Mn2 O31 2.1497(11) . yes
Mn2 O33 2.2057(11) 4_576 yes
Mn3 O24 2.1054(11) 4_676 yes
Mn3 O32 2.0990(11) . yes
Mn3 O33 2.2397(11) 4_576 yes
Mn3 O34 2.3372(11) 4_576 yes
Mn3 C39 2.6239(16) 4_576 ?
Mn3 N21 2.2635(14) . yes
Mn3 N22 2.2120(14) . yes
O11 C10 1.263(2) . ?
O12 C10 1.249(2) . ?
O13 C19 1.2461(19) . ?
O14 C19 1.2893(17) . ?
C10 C11 1.487(2) . ?
C11 C12 1.369(2) . ?
C11 S11 1.7163(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(2) . ?
C14 C15 1.458(2) . ?
C14 S11 1.7212(16) . ?
C15 C16 1.371(2) . ?
C15 S12 1.7266(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.414(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(2) . ?
C18 C19 1.468(2) . ?
C18 S12 1.7285(15) . ?
O21 C20 1.267(2) . ?
O22 C20 1.246(2) . ?
O23 C29 1.249(2) . ?
O24 C29 1.261(2) . ?
C20 C21 1.492(2) . ?
C21 C22 1.359(2) . ?
C21 S21 1.7259(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(2) . ?
C24 C25 1.463(2) . ?
C24 S21 1.7249(17) . ?
C25 C26 1.369(2) . ?
C25 S22 1.7256(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.413(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(2) . ?
C28 C29 1.491(2) . ?
C28 S22 1.7315(17) . ?
O31 C30 1.253(2) . ?
O32 C30 1.2602(19) . ?
O33 C39 1.2894(18) . ?
O34 C39 1.248(2) . ?
C30 C31 1.487(2) . ?
C31 C32 1.365(2) . ?
C31 S31 1.7152(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(2) . ?
C34 C35 1.455(2) . ?
C34 S31 1.7238(16) . ?
C35 C36 1.372(2) . ?
C35 S32 1.7214(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.412(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.357(2) . ?
C38 C39 1.466(2) . ?
C38 S32 1.7279(15) . ?
N11 C101 1.339(2) . ?
N11 C105 1.349(2) . ?
N12 C106 1.343(2) . ?
N12 C110 1.343(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.384(2) . ?
C102 C103 1.384(3) . ?
C102 C111 1.505(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.381(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(2) . ?
C105 C106 1.485(2) . ?
C106 C107 1.396(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.377(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.385(3) . ?
C109 C110 1.391(2) . ?
C109 C112 1.507(3) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
N21 C201 1.339(2) . ?
N21 C205 1.344(2) . ?
N22 C206 1.353(2) . ?
N22 C210 1.341(2) . ?
C201 H201 0.9500 . ?
C201 C202 1.395(2) . ?
C202 C203 1.385(3) . ?
C202 C211 1.506(3) . ?
C203 H203 0.9500 . ?
C203 C204 1.379(3) . ?
C204 H204 0.9500 . ?
C204 C205 1.394(3) . ?
C205 C206 1.482(3) . ?
C206 C207 1.387(3) . ?
C207 H207 0.9500 . ?
C207 C208 1.376(3) . ?
C208 H208 0.9500 . ?
C208 C209 1.383(3) . ?
C209 C210 1.384(3) . ?
C209 C212 1.508(3) . ?
C210 H210 0.9500 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
O1D C11D 1.222(3) . ?
C11D H11G 0.9500 . ?
C11D N1D 1.316(3) . ?
N1D C12D 1.442(3) . ?
N1D C13D 1.448(3) . ?
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 1.211(3) . ?
C21D H21G 0.9500 . ?
C21D N2D 1.322(3) . ?
N2D C22D 1.437(3) . ?
N2D C23D 1.439(3) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
N3D C31D 1.363(3) . ?
N3D C32D 1.395(4) . ?
N3D C33D 1.442(4) . ?
N3D C31A 1.492(11) . ?
N3D C32A 1.269(13) . ?
N3D C33A 1.501(12) . ?
O3D C31D 1.219(4) . ?
C31D H31D 0.9500 . ?
C32D H32D 0.9800 . ?
C32D H32E 0.9800 . ?
C32D H32F 0.9800 . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
O3A C31A 1.247(13) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
O4D C41D 1.215(4) . ?
C41D H41D 0.9500 . ?
C41D N4D 1.329(4) . ?
N4D C42D 1.451(6) . ?
N4D C43D 1.454(4) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
O4A C41A 1.199(9) . ?
C41A H41A 0.9500 . ?
C41A N4A 1.322(9) . ?
N4A C42A 1.458(9) . ?
N4A C43A 1.457(9) . ?
C42A H42X 0.9800 . ?
C42A H42Y 0.9800 . ?
C42A H42Z 0.9800 . ?
C43A H43X 0.9800 . ?
C43A H43Y 0.9800 . ?
C43A H43Z 0.9800 . ?
N5D C51D 1.380(4) . ?
N5D C52D 1.453(5) . ?
N5D C53D 1.398(5) . ?
N5D C51A 1.324(7) . ?
N5D C52A 1.483(7) . ?
N5D C53A 1.428(7) . ?
O5D C51D 1.217(5) . ?
C51D H51D 0.9500 . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C53D H53A 0.9800 . ?
C53D H53B 0.9800 . ?
C53D H53C 0.9800 . ?
O5A C51A 1.190(8) . ?
C51A H51A 0.9500 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53X 0.9800 . ?
C53A H53Y 0.9800 . ?
C53A H53Z 0.9800 . ?
