#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:57:55 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709635.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_7709635
loop_
_publ_author_name
'Wang, Ai'
'Yang, Bin'
'Wang, Yan'
'Hu, Zijia'
'Wei, Zhihong'
'Zhu, Miaoli'
'Englert, Ulli'
_publ_section_title
;
 Structure, magnetic properties and spin density of two alternative Mn(II)
 coordination polymers based on 1,4-bis(2'-carboxyphenoxy)benzene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04240H
_journal_year                    2022
_chemical_formula_moiety         'C60 H42 Mn2 N4 O13'
_chemical_formula_sum            'C60 H42 Mn2 N4 O13'
_chemical_formula_weight         1136.85
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.820(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1662(18)
_cell_length_b                   12.1445(11)
_cell_length_c                   23.566(2)
_cell_measurement_reflns_used    3994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.35
_cell_volume                     5222.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31515
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.840
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12100
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0471
_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)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6557
_reflns_number_total             12100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04240h2.cif
_cod_data_source_block           596-2
_cod_original_cell_volume        5222.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709635
_shelx_shelxl_version_number     2014/7
_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   0.851
_shelx_estimated_absorpt_t_max   0.860
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 0.84019(2) 0.87495(3) 0.06400(2) 0.03415(11) Uani 1 1 d . . . . .
Mn2 Mn 0.64514(2) 0.81254(3) -0.08987(2) 0.03631(12) Uani 1 1 d . . . . .
O1 O 0.83394(11) 0.99025(15) 0.13422(7) 0.0489(5) Uani 1 1 d . . . . .
O2 O 0.78469(11) 1.14162(16) 0.08396(8) 0.0531(5) Uani 1 1 d . . . . .
O3 O 0.82460(9) 1.32781(14) 0.15907(8) 0.0442(5) Uani 1 1 d . . . . .
O4 O 0.80513(11) 1.00955(16) 0.00204(8) 0.0434(5) Uani 1 1 d D . . . .
H1 H 0.7929(16) 1.0597(19) 0.0224(11) 0.065 Uiso 1 1 d D U . . .
H4 H 0.7713(13) 1.007(2) -0.0297(9) 0.065 Uiso 1 1 d D U . . .
O5 O 0.84542(10) 0.76521(15) -0.00903(8) 0.0505(5) Uani 1 1 d . . . . .
O6 O 0.73773(11) 0.71530(17) -0.07222(9) 0.0639(6) Uani 1 1 d . . . . .
O7 O 0.92444(10) 0.68171(15) -0.09122(9) 0.0526(5) Uani 1 1 d . . . . .
O8 O 0.75119(10) 0.78014(16) 0.07445(8) 0.0487(5) Uani 1 1 d . . . . .
O9 O 0.65145(10) 0.82112(16) 0.00009(8) 0.0515(5) Uani 1 1 d . . . . .
O10 O 0.54907(11) 0.75164(16) 0.05864(11) 0.0707(7) Uani 1 1 d . . . . .
O11 O 0.68608(10) 0.97895(14) -0.10028(7) 0.0397(5) Uani 1 1 d . . . . .
O12 O 0.65617(11) 0.87590(16) -0.18022(8) 0.0512(5) Uani 1 1 d . . . . .
O13 O 0.70683(9) 1.19838(14) -0.11644(7) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.91325(12) 0.75707(18) 0.13325(9) 0.0419(6) Uani 1 1 d . . . . .
N2 N 0.95965(12) 0.93157(19) 0.08722(10) 0.0418(6) Uani 1 1 d . . . . .
N3 N 0.57047(13) 0.67915(19) -0.14442(10) 0.0455(6) Uani 1 1 d . . . . .
N4 N 0.52848(12) 0.86764(19) -0.10899(10) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.80941(14) 1.0871(2) 0.13017(12) 0.0370(6) Uani 1 1 d . . . . .
C2 C 0.80722(13) 1.1396(2) 0.18821(10) 0.0337(6) Uani 1 1 d . . . . .
C3 C 0.79464(14) 1.0731(2) 0.23183(12) 0.0447(7) Uani 1 1 d . . . . .
H3 H 0.7937 0.9972 0.2266 0.054 Uiso 1 1 calc R U . . .
C4 C 0.78349(17) 1.1153(3) 0.28263(13) 0.0568(9) Uani 1 1 d . . . . .
H4A H 0.7745 1.0685 0.3108 0.068 Uiso 1 1 calc R U . . .
C5 C 0.78592(17) 1.2278(3) 0.29107(13) 0.0605(9) Uani 1 1 d . . . . .
H5 H 0.7768 1.2576 0.3245 0.073 Uiso 1 1 calc R U . . .
C6 C 0.80173(15) 1.2957(3) 0.25010(12) 0.0491(8) Uani 1 1 d . . . . .
H6 H 0.8055 1.3713 0.2567 0.059 Uiso 1 1 calc R U . . .
C7 C 0.81202(13) 1.2521(2) 0.19908(11) 0.0354(6) Uani 1 1 d . . . . .
C8 C 0.88818(14) 1.3188(2) 0.14363(12) 0.0372(6) Uani 1 1 d . . . . .
C9 C 0.95283(15) 1.2802(2) 0.18122(12) 0.0459(7) Uani 1 1 d . . . . .
H9 H 0.9546 1.2524 0.2184 0.055 Uiso 1 1 calc R U . . .
C10 C 0.88570(17) 1.3586(3) 0.08863(13) 0.0599(9) Uani 1 1 d . . . . .
H10 H 0.8417 1.3846 0.0629 0.072 Uiso 1 1 calc R U . . .
C11 C 0.97985(17) 1.0216(2) 0.06379(13) 0.0522(8) Uani 1 1 d . . . . .
H11 H 0.9437 1.0623 0.0365 0.063 Uiso 1 1 calc R U . . .
C12 C 1.05142(18) 1.0575(3) 0.07785(15) 0.0619(9) Uani 1 1 d . . . . .
H12 H 1.0636 1.1200 0.0602 0.074 Uiso 1 1 calc R U . . .
C13 C 1.10343(19) 0.9980(3) 0.11851(17) 0.0748(11) Uani 1 1 d . . . . .
H13 H 1.1523 1.0195 0.1288 0.090 Uiso 1 1 calc R U . . .
C14 C 1.08430(16) 0.9069(3) 0.14422(15) 0.0647(10) Uani 1 1 d . . . . .
H14 H 1.1199 0.8671 0.1725 0.078 Uiso 1 1 calc R U . . .
C15 C 1.01151(15) 0.8741(2) 0.12805(12) 0.0423(7) Uani 1 1 d . . . . .
C16 C 0.98586(16) 0.7770(2) 0.15321(12) 0.0432(7) Uani 1 1 d . . . . .
C17 C 1.03199(17) 0.7078(3) 0.19573(13) 0.0555(9) Uani 1 1 d . . . . .
H17 H 1.0820 0.7224 0.2097 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0042(2) 0.6191(3) 0.21695(14) 0.0624(9) Uani 1 1 d . . . . .
H18 H 1.0351 0.5731 0.2452 0.075 Uiso 1 1 calc R U . . .
C19 C 0.93076(19) 0.5983(2) 0.19641(13) 0.0590(9) Uani 1 1 d . . . . .
H19 H 0.9106 0.5379 0.2100 0.071 Uiso 1 1 calc R U . . .
C20 C 0.88717(17) 0.6699(2) 0.15475(13) 0.0530(8) Uani 1 1 d . . . . .
H20 H 0.8370 0.6565 0.1410 0.064 Uiso 1 1 calc R U . . .
C21 C 0.80462(15) 0.7017(2) -0.04567(12) 0.0360(6) Uani 1 1 d . . . . .
C22 C 0.83420(13) 0.5930(2) -0.05945(10) 0.0333(6) Uani 1 1 d . . . . .
C23 C 0.79695(15) 0.4975(2) -0.05406(11) 0.0425(7) Uani 1 1 d . . . . .
H23 H 0.7554 0.5026 -0.0417 0.051 Uiso 1 1 calc R U . . .
C24 C 0.81991(18) 0.3960(3) -0.06645(13) 0.0568(9) Uani 1 1 d . . . . .
H24 H 0.7954 0.3327 -0.0610 0.068 Uiso 1 1 calc R U . . .
C25 C 0.87956(19) 0.3888(3) -0.08698(13) 0.0601(9) Uani 1 1 d . . . . .
H25 H 0.8951 0.3201 -0.0958 0.072 Uiso 1 1 calc R U . . .
C26 C 0.91662(17) 0.4820(2) -0.09462(12) 0.0517(8) Uani 1 1 d . . . . .
H26 H 0.9565 0.4766 -0.1091 0.062 Uiso 1 1 calc R U . . .
C27 C 0.89391(15) 0.5840(2) -0.08048(11) 0.0385(7) Uani 1 1 d . . . . .
C28 C 0.98725(15) 0.6775(2) -0.10942(13) 0.0434(7) Uani 1 1 d . . . . .
C29 C 0.98406(16) 0.7177(2) -0.16388(13) 0.0496(8) Uani 1 1 d . . . . .
H29 H 0.9399 0.7435 -0.1894 0.059 Uiso 1 1 calc R U . . .
C30 C 1.05175(17) 0.6396(3) -0.07148(14) 0.0633(9) Uani 1 1 d . . . . .
H30 H 1.0535 0.6127 -0.0341 0.076 Uiso 1 1 calc R U . . .
C31 C 0.68757(15) 0.7609(2) 0.04226(11) 0.0358(6) Uani 1 1 d . . . . .
C32 C 0.65320(14) 0.6557(2) 0.05463(10) 0.0326(6) Uani 1 1 d . . . . .
C33 C 0.69173(15) 0.5575(2) 0.05938(11) 0.0430(7) Uani 1 1 d . . . . .
H33 H 0.7387 0.5585 0.0557 0.052 Uiso 1 1 calc R U . . .
C34 C 0.66243(17) 0.4588(2) 0.06940(12) 0.0533(8) Uani 1 1 d . . . . .
H34 H 0.6888 0.3938 0.0719 0.064 Uiso 1 1 calc R U . . .
C35 C 0.59372(19) 0.4579(2) 0.07562(13) 0.0588(9) Uani 1 1 d . . . . .
H35 H 0.5733 0.3914 0.0822 0.071 Uiso 1 1 calc R U . . .
C36 C 0.55429(17) 0.5540(2) 0.07232(14) 0.0570(8) Uani 1 1 d . . . . .
H36 H 0.5079 0.5525 0.0771 0.068 Uiso 1 1 calc R U . . .
C37 C 0.58404(15) 0.6519(2) 0.06184(12) 0.0431(7) Uani 1 1 d . . . . .
C38 C 0.48523(17) 0.7571(2) 0.07524(16) 0.0525(8) Uani 1 1 d . . . . .
C39 C 0.48919(16) 0.7654(3) 0.13412(15) 0.0618(9) Uani 1 1 d . . . . .
H39 H 0.5342 0.7604 0.1636 0.074 Uiso 1 1 calc R U . . .
C40 C 0.42525(15) 0.7816(2) 0.14958(13) 0.0517(8) Uani 1 1 d . . . . .
H40 H 0.4273 0.7872 0.1894 0.062 Uiso 1 1 calc R U . . .
C41 C 0.35959(14) 0.7890(2) 0.10565(12) 0.0369(7) Uani 1 1 d . . . . .
C42 C 0.35565(16) 0.7813(2) 0.04614(12) 0.0460(7) Uani 1 1 d . . . . .
H42 H 0.3108 0.7866 0.0165 0.055 Uiso 1 1 calc R U . . .
C43 C 0.41949(17) 0.7657(2) 0.03161(14) 0.0525(8) Uani 1 1 d . . . . .
H43 H 0.4177 0.7610 -0.0082 0.063 Uiso 1 1 calc R U . . .
C44 C 0.67835(13) 0.9653(2) -0.15500(11) 0.0343(6) Uani 1 1 d . . . . .
C45 C 0.69664(13) 1.0563(2) -0.19111(10) 0.0335(6) Uani 1 1 d . . . . .
C46 C 0.70468(15) 1.0303(2) -0.24638(11) 0.0449(7) Uani 1 1 d . . . . .
H46 H 0.6959 0.9585 -0.2605 0.054 Uiso 1 1 calc R U . . .
C47 C 0.72521(16) 1.1080(3) -0.28057(12) 0.0572(9) Uani 1 1 d . . . . .
H47 H 0.7319 1.0882 -0.3167 0.069 Uiso 1 1 calc R U . . .
C48 C 0.73585(17) 1.2152(3) -0.26113(13) 0.0590(9) Uani 1 1 d . . . . .
H48 H 0.7489 1.2683 -0.2844 0.071 Uiso 1 1 calc R U . . .
C49 C 0.72711(15) 1.2443(2) -0.20701(13) 0.0503(8) Uani 1 1 d . . . . .
H49 H 0.7339 1.3169 -0.1941 0.060 Uiso 1 1 calc R U . . .
C50 C 0.70839(13) 1.1652(2) -0.17225(11) 0.0365(6) Uani 1 1 d . . . . .
C51 C 0.51048(17) 0.9556(3) -0.08256(14) 0.0578(9) Uani 1 1 d . . . . .
H51 H 0.5481 1.0007 -0.0603 0.069 Uiso 1 1 calc R U . . .
C52 C 0.43954(18) 0.9836(3) -0.08625(16) 0.0659(10) Uani 1 1 d . . . . .
H52 H 0.4294 1.0457 -0.0671 0.079 Uiso 1 1 calc R U . . .
C53 C 0.38511(18) 0.9173(3) -0.11881(16) 0.0734(11) Uani 1 1 d . . . . .
H53 H 0.3366 0.9333 -0.1221 0.088 Uiso 1 1 calc R U . . .
C54 C 0.40180(17) 0.8264(3) -0.14693(15) 0.0639(9) Uani 1 1 d . . . . .
H54 H 0.3645 0.7813 -0.1698 0.077 Uiso 1 1 calc R U . . .
C55 C 0.47429(15) 0.8021(2) -0.14108(12) 0.0428(7) Uani 1 1 d . . . . .
C56 C 0.49880(16) 0.7033(2) -0.16670(12) 0.0440(7) Uani 1 1 d . . . . .
C57 C 0.45191(18) 0.6386(3) -0.21067(14) 0.0634(10) Uani 1 1 d . . . . .
H57 H 0.4024 0.6563 -0.2256 0.076 Uiso 1 1 calc R U . . .
C58 C 0.4791(2) 0.5485(3) -0.23180(15) 0.0733(11) Uani 1 1 d . . . . .
H58 H 0.4484 0.5051 -0.2616 0.088 Uiso 1 1 calc R U . . .
C59 C 0.5514(2) 0.5230(3) -0.20877(16) 0.0751(11) Uani 1 1 d . . . . .
H59 H 0.5706 0.4615 -0.2222 0.090 Uiso 1 1 calc R U . . .
C60 C 0.59584(18) 0.5898(3) -0.16519(14) 0.0608(9) Uani 1 1 d . . . . .
H60 H 0.6453 0.5722 -0.1496 0.073 Uiso 1 1 calc R U . . .
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'
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
O8 Mn1 O4 113.11(7) . . ?
O8 Mn1 O1 91.56(7) . . ?
O4 Mn1 O1 87.10(7) . . ?
O8 Mn1 O5 89.59(7) . . ?
O4 Mn1 O5 90.50(7) . . ?
O1 Mn1 O5 177.59(7) . . ?
O8 Mn1 N2 155.54(8) . . ?
O4 Mn1 N2 90.90(8) . . ?
O1 Mn1 N2 84.82(7) . . ?
O5 Mn1 N2 95.00(7) . . ?
O8 Mn1 N1 85.22(8) . . ?
O4 Mn1 N1 161.63(8) . . ?
O1 Mn1 N1 91.37(7) . . ?
O5 Mn1 N1 90.83(7) . . ?
N2 Mn1 N1 70.73(8) . . ?
O6 Mn2 O9 92.57(8) . . ?
O6 Mn2 O11 103.48(8) . . ?
O9 Mn2 O11 98.91(7) . . ?
O6 Mn2 N4 162.39(9) . . ?
O9 Mn2 N4 86.19(8) . . ?
O11 Mn2 N4 94.06(8) . . ?
O6 Mn2 N3 93.42(9) . . ?
O9 Mn2 N3 116.05(8) . . ?
O11 Mn2 N3 140.40(7) . . ?
N4 Mn2 N3 71.56(9) . . ?
O6 Mn2 O12 93.45(8) . . ?
O9 Mn2 O12 156.40(7) . . ?
O11 Mn2 O12 57.49(6) . . ?
N4 Mn2 O12 94.67(8) . . ?
N3 Mn2 O12 86.34(7) . . ?
C1 O1 Mn1 130.00(17) . . ?
C8 O3 C7 118.5(2) . . ?
Mn1 O4 H1 104.1(19) . . ?
Mn1 O4 H4 125(2) . . ?
H1 O4 H4 105(3) . . ?
C21 O5 Mn1 138.62(17) . . ?
C21 O6 Mn2 149.4(2) . . ?
C27 O7 C28 118.6(2) . . ?
C31 O8 Mn1 134.37(17) . . ?
C31 O9 Mn2 128.33(17) . . ?
C37 O10 C38 118.7(2) . . ?
C44 O11 Mn2 93.35(16) . . ?
C44 O12 Mn2 87.99(15) . . ?
C41 O13 C50 119.75(19) 3_675 . ?
C20 N1 C16 118.4(2) . . ?
C20 N1 Mn1 123.12(19) . . ?
C16 N1 Mn1 118.43(19) . . ?
C11 N2 C15 118.4(2) . . ?
C11 N2 Mn1 122.8(2) . . ?
C15 N2 Mn1 118.70(18) . . ?
C60 N3 C56 118.4(3) . . ?
C60 N3 Mn2 123.1(2) . . ?
C56 N3 Mn2 117.06(19) . . ?
C51 N4 C55 118.1(3) . . ?
C51 N4 Mn2 121.96(19) . . ?
C55 N4 Mn2 119.22(19) . . ?
O2 C1 O1 126.8(2) . . ?
O2 C1 C2 117.3(2) . . ?
O1 C1 C2 115.8(2) . . ?
C3 C2 C7 117.0(2) . . ?
C3 C2 C1 118.8(2) . . ?
C7 C2 C1 124.1(2) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 O3 115.9(2) . . ?
C2 C7 O3 122.8(2) . . ?
C9 C8 C10 119.7(3) . . ?
C9 C8 O3 123.7(2) . . ?
C10 C8 O3 116.4(2) . . ?
C8 C9 C29 120.0(3) . 3_775 ?
C8 C9 H9 120.0 . . ?
C29 C9 H9 120.0 3_775 . ?
C8 C10 C30 120.1(3) . 3_775 ?
C8 C10 H10 119.9 . . ?
C30 C10 H10 119.9 3_775 . ?
N2 C11 C12 123.5(3) . . ?
N2 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 120.5(3) . . ?
N2 C15 C16 116.0(2) . . ?
C14 C15 C16 123.5(3) . . ?
N1 C16 C17 120.1(3) . . ?
N1 C16 C15 116.1(2) . . ?
C17 C16 C15 123.7(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N1 C20 C19 123.5(3) . . ?
N1 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
O5 C21 O6 126.5(3) . . ?
O5 C21 C22 119.7(2) . . ?
O6 C21 C22 113.7(2) . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 C21 123.5(2) . . ?
C23 C22 C21 118.2(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
O7 C27 C22 116.2(2) . . ?
O7 C27 C26 122.8(2) . . ?
C22 C27 C26 120.7(3) . . ?
C29 C28 C30 120.7(3) . . ?
C29 C28 O7 118.9(3) . . ?
C30 C28 O7 120.3(3) . . ?
C28 C29 C9 119.6(3) . 3_775 ?
C28 C29 H29 120.2 . . ?
C9 C29 H29 120.2 3_775 . ?
C28 C30 C10 119.8(3) . 3_775 ?
C28 C30 H30 120.1 . . ?
C10 C30 H30 120.1 3_775 . ?
O8 C31 O9 124.9(3) . . ?
O8 C31 C32 116.5(2) . . ?
O9 C31 C32 118.6(2) . . ?
C37 C32 C33 117.8(3) . . ?
C37 C32 C31 122.9(2) . . ?
C33 C32 C31 119.4(2) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 O10 123.4(3) . . ?
C36 C37 C32 121.0(3) . . ?
O10 C37 C32 115.6(2) . . ?
C43 C38 C39 120.6(3) . . ?
C43 C38 O10 118.6(3) . . ?
C39 C38 O10 120.4(3) . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 O13 123.7(2) . 3_675 ?
C40 C41 C42 121.0(3) . . ?
O13 C41 C42 115.3(2) 3_675 . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C38 C43 C42 120.5(3) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
O12 C44 O11 121.1(2) . . ?
O12 C44 C45 118.4(2) . . ?
O11 C44 C45 120.5(2) . . ?
C50 C45 C46 117.4(2) . . ?
C50 C45 C44 124.2(2) . . ?
C46 C45 C44 118.3(2) . . ?
C47 C46 C45 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 O13 116.6(2) . . ?
C49 C50 C45 121.2(3) . . ?
O13 C50 C45 122.1(2) . . ?
N4 C51 C52 124.0(3) . . ?
N4 C51 H51 118.0 . . ?
C52 C51 H51 118.0 . . ?
C53 C52 C51 117.6(3) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
N4 C55 C54 120.6(3) . . ?
N4 C55 C56 115.0(2) . . ?
C54 C55 C56 124.4(3) . . ?
N3 C56 C57 121.2(3) . . ?
N3 C56 C55 115.5(2) . . ?
C57 C56 C55 123.3(3) . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 119.0(4) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
N3 C60 C59 122.5(3) . . ?
N3 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
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 O8 2.1338(18) . ?
Mn1 O4 2.1577(19) . ?
Mn1 O1 2.1988(18) . ?
Mn1 O5 2.2031(18) . ?
Mn1 N2 2.291(2) . ?
Mn1 N1 2.297(2) . ?
Mn2 O6 2.065(2) . ?
Mn2 O9 2.0887(18) . ?
Mn2 O11 2.2086(17) . ?
Mn2 N4 2.244(2) . ?
Mn2 N3 2.280(2) . ?
Mn2 O12 2.3337(18) . ?
O1 C1 1.259(3) . ?
O2 C1 1.238(3) . ?
O3 C8 1.379(3) . ?
O3 C7 1.390(3) . ?
O4 H1 0.851(17) . ?
O4 H4 0.828(16) . ?
O5 C21 1.241(3) . ?
O6 C21 1.254(3) . ?
O7 C27 1.380(3) . ?
O7 C28 1.397(3) . ?
O8 C31 1.245(3) . ?
O9 C31 1.257(3) . ?
O10 C37 1.375(3) . ?
O10 C38 1.396(3) . ?
O11 C44 1.263(3) . ?
O12 C44 1.248(3) . ?
O13 C41 1.381(3) 3_675 ?
O13 C50 1.384(3) . ?
N1 C20 1.335(3) . ?
N1 C16 1.347(3) . ?
N2 C11 1.334(3) . ?
N2 C15 1.347(3) . ?
N3 C60 1.341(4) . ?
N3 C56 1.344(3) . ?
N4 C51 1.334(4) . ?
N4 C55 1.343(3) . ?
C1 C2 1.521(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.367(3) . ?
C8 C10 1.371(4) . ?
C9 C29 1.391(4) 3_775 ?
C9 H9 0.9300 . ?
C10 C30 1.378(4) 3_775 ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.471(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.363(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.510(3) . ?
C22 C27 1.384(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.357(4) . ?
C28 C30 1.365(4) . ?
C29 C9 1.390(4) 3_775 ?
C29 H29 0.9300 . ?
C30 C10 1.378(4) 3_775 ?
C30 H30 0.9300 . ?
C31 C32 1.506(3) . ?
C32 C37 1.388(3) . ?
C32 C33 1.390(3) . ?
C33 C34 1.374(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(4) . ?
C36 H36 0.9300 . ?
C38 C43 1.365(4) . ?
C38 C39 1.370(4) . ?
C39 C40 1.395(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(3) . ?
C40 H40 0.9300 . ?
C41 O13 1.381(3) 3_675 ?
C41 C42 1.384(4) . ?
C42 C43 1.381(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.501(3) . ?
C45 C50 1.392(3) . ?
C45 C46 1.394(3) . ?
C46 C47 1.374(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.382(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.379(4) . ?
C49 H49 0.9300 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.355(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.385(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.483(4) . ?
C56 C57 1.389(4) . ?
C57 C58 1.369(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.361(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.379(4) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
