#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:22:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236286.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_7236286
loop_
_publ_author_name
'Song, Jiang-Feng'
'Jia, Ying-Ying'
'Zhou, Rui-Sha'
'Li, Si-Zhe'
'Qiu, Xiao-Min'
'Liu, Jie'
_publ_section_title
;
 Six new coordination compounds based on rigid
 5-(3-carboxy-phenyl)-pyridine-2-carboxylic acid: synthesis, structural
 variations and properties
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              7217
_journal_paper_doi               10.1039/C6RA26966D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C104 H82 Mn7 N8 O44'
_chemical_formula_weight         2532.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-11 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                116.26(3)
_cell_angle_beta                 93.42(3)
_cell_angle_gamma                108.77(3)
_cell_formula_units_Z            1
_cell_length_a                   13.136(3)
_cell_length_b                   14.882(3)
_cell_length_c                   15.283(3)
_cell_measurement_reflns_used    8673
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.06
_cell_volume                     2464.0(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19497
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.8292
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1289
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.6231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                6703
_reflns_number_total             8673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26966d2.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2464.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O16 O 1.37422(17) 0.92439(16) 1.86598(14) 0.0262(5) Uani 1 1 d .
O2 O 0.3900(2) -0.05640(18) 0.19876(16) 0.0372(6) Uani 1 1 d .
C1 C 0.4013(2) 0.0191(3) 0.1798(2) 0.0247(7) Uani 1 1 d .
C2 C 0.4451(3) 0.1342(3) 0.2645(2) 0.0259(7) Uani 1 1 d .
C3 C 0.4236(3) 0.2146(3) 0.2527(3) 0.0373(8) Uani 1 1 d .
C4 C 0.4619(3) 0.3192(3) 0.3313(3) 0.0402(9) Uani 1 1 d .
C5 C 0.5254(3) 0.3468(3) 0.4222(3) 0.0349(8) Uani 1 1 d .
C6 C 0.5507(3) 0.2691(3) 0.4359(2) 0.0266(7) Uani 1 1 d .
O15 O 1.28191(18) 0.74689(16) 1.80950(15) 0.0292(5) Uani 1 1 d .
N4 N 1.1832(2) 0.72032(19) 1.63816(17) 0.0235(5) Uani 1 1 d .
C41 C 1.3082(2) 0.8322(2) 1.8015(2) 0.0213(6) Uani 1 1 d .
C42 C 1.2516(2) 0.8213(2) 1.7067(2) 0.0204(6) Uani 1 1 d .
C43 C 1.2675(3) 0.9100(2) 1.6921(2) 0.0267(7) Uani 1 1 d .
O12 O 0.34797(18) 0.65064(18) 0.99765(16) 0.0321(5) Uani 1 1 d .
C40 C 0.4275(3) 0.6702(3) 1.0637(2) 0.0285(7) Uani 1 1 d .
C36 C 0.4243(3) 0.5790(3) 1.0838(2) 0.0267(7) Uani 1 1 d .
C37 C 0.3469(3) 0.4737(3) 1.0208(2) 0.0324(8) Uani 1 1 d .
C38 C 0.3476(3) 0.3888(3) 1.0359(3) 0.0380(8) Uani 1 1 d .
O5W O 1.0123(2) 0.4303(2) 1.3377(2) 0.0312(5) Uani 1 1 d .
O6W O 0.7406(8) 0.8350(7) 0.2377(7) 0.245(4) Uani 1 1 d .
C44 C 1.2072(3) 0.8935(3) 1.6056(2) 0.0286(7) Uani 1 1 d .
C46 C 1.1263(3) 0.7060(2) 1.5548(2) 0.0250(7) Uani 1 1 d .
O1W O 0.5113(2) 0.1580(2) 0.0195(2) 0.0360(6) Uani 1 1 d .
Mn1 Mn 0.5000 0.0000 0.0000 0.02002(15) Uani 1 2 d S
Mn4 Mn 0.83897(4) 0.40758(3) 1.31321(3) 0.02051(12) Uani 1 1 d .
Mn3 Mn 0.81321(4) 0.35450(4) 0.98899(3) 0.02404(12) Uani 1 1 d .
Mn2 Mn 0.64783(4) 0.11650(4) 0.69971(3) 0.02780(13) Uani 1 1 d .
O14 O 0.88519(18) 0.52379(17) 1.09899(14) 0.0285(5) Uani 1 1 d .
O2W O 0.4776(2) 0.1068(3) 0.6901(2) 0.0447(7) Uani 1 1 d .
O13 O 0.88067(18) 0.44692(16) 1.19382(15) 0.0273(5) Uani 1 1 d .
O4W O 0.9793(2) 0.3539(2) 0.9773(2) 0.0344(6) Uani 1 1 d .
O3 O 0.8509(2) 0.4499(2) 0.87731(17) 0.0438(6) Uani 1 1 d .
O9 O 0.87309(18) 0.52411(17) 1.47458(15) 0.0288(5) Uani 1 1 d .
O5 O 0.6217(2) -0.00247(19) 0.54816(16) 0.0361(6) Uani 1 1 d .
N3 N 0.7223(2) 0.4910(2) 1.32734(17) 0.0244(5) Uani 1 1 d .
O1 O 0.37634(18) 0.00300(18) 0.09130(15) 0.0313(5) Uani 1 1 d .
O3W O 0.7842(2) 0.2126(2) 1.0053(2) 0.0315(5) Uani 1 1 d .
O4 O 0.75590(19) 0.27652(18) 0.82498(15) 0.0331(5) Uani 1 1 d .
O11 O 0.5085(2) 0.75906(18) 1.11011(18) 0.0375(6) Uani 1 1 d .
O6 O 0.6807(2) -0.1191(2) 0.43646(17) 0.0473(7) Uani 1 1 d .
C52 C 1.0172(3) 0.6644(2) 1.3586(2) 0.0228(6) Uani 1 1 d .
O10 O 0.8270(2) 0.6502(2) 1.58987(16) 0.0514(7) Uani 1 1 d .
N1 N 0.6715(2) 0.2394(2) 0.64490(18) 0.0275(6) Uani 1 1 d .
C14 C 0.6857(3) -0.0520(3) 0.5231(2) 0.0305(8) Uani 1 1 d .
C53 C 0.9019(2) 0.5306(2) 1.1843(2) 0.0226(6) Uani 1 1 d .
C27 C 0.8186(3) 0.5839(2) 1.5024(2) 0.0276(7) Uani 1 1 d .
C11 C 0.7338(3) 0.3426(3) 0.7126(2) 0.0266(7) Uani 1 1 d .
C47 C 1.0586(2) 0.7675(2) 1.4439(2) 0.0222(6) Uani 1 1 d .
N2 N 0.7898(2) 0.0590(2) 0.69730(18) 0.0303(6) Uani 1 1 d .
C13 C 0.7862(3) 0.3600(3) 0.8117(2) 0.0269(7) Uani 1 1 d .
C29 C 0.7346(3) 0.5705(2) 1.4206(2) 0.0236(6) Uani 1 1 d .
C34 C 0.5021(3) 0.5136(3) 1.1794(2) 0.0285(7) Uani 1 1 d .
C30 C 0.6754(3) 0.6353(3) 1.4400(2) 0.0320(7) Uani 1 1 d .
C15 C 0.7761(3) -0.0268(3) 0.6079(2) 0.0303(7) Uani 1 1 d .
C35 C 0.5005(3) 0.5981(3) 1.1633(2) 0.0267(7) Uani 1 1 d .
C51 C 0.9451(2) 0.6415(2) 1.2743(2) 0.0217(6) Uani 1 1 d .
C32 C 0.5846(3) 0.5363(3) 1.2648(2) 0.0274(7) Uani 1 1 d .
C18 C 0.9318(3) 0.0259(3) 0.7708(2) 0.0302(7) Uani 1 1 d .
C7 C 0.5081(3) 0.1624(3) 0.3560(2) 0.0253(7) Uani 1 1 d .
C12 C 0.6157(3) 0.2178(3) 0.5574(2) 0.0283(7) Uani 1 1 d .
C50 C 0.9138(3) 0.7218(3) 1.2734(2) 0.0314(7) Uani 1 1 d .
C8 C 0.6192(3) 0.2982(2) 0.5324(2) 0.0257(7) Uani 1 1 d .
C9 C 0.6866(3) 0.4045(3) 0.6035(2) 0.0353(8) Uani 1 1 d .
C20 C 1.0145(3) 0.0565(3) 0.8606(2) 0.0346(8) Uani 1 1 d .
C33 C 0.6479(3) 0.4743(3) 1.2516(2) 0.0262(7) Uani 1 1 d .
C45 C 1.1323(2) 0.7900(2) 1.5349(2) 0.0227(6) Uani 1 1 d .
C48 C 1.0253(3) 0.8464(3) 1.4419(2) 0.0309(7) Uani 1 1 d .
C28 C 0.8667(3) 0.0846(3) 0.7754(2) 0.0335(8) Uani 1 1 d .
C10 C 0.7440(3) 0.4274(3) 0.6943(2) 0.0357(8) Uani 1 1 d .
C31 C 0.6011(3) 0.6199(3) 1.3615(2) 0.0328(8) Uani 1 1 d .
C39 C 0.4256(3) 0.4083(3) 1.1142(3) 0.0334(8) Uani 1 1 d .
C49 C 0.9524(3) 0.8233(3) 1.3579(2) 0.0372(8) Uani 1 1 d .
O8 O 1.1560(3) 0.2319(3) 1.2138(2) 0.0654(10) Uani 1 1 d .
C17 C 0.9154(3) -0.0630(3) 0.6771(3) 0.0390(8) Uani 1 1 d .
C16 C 0.8392(3) -0.0877(3) 0.5952(2) 0.0355(8) Uani 1 1 d .
C25 C 1.0127(3) 0.1250(3) 0.9576(2) 0.0345(8) Uani 1 1 d .
C24 C 1.0900(3) 0.1495(3) 1.0401(2) 0.0372(8) Uani 1 1 d .
C26 C 1.0879(3) 0.2260(3) 1.1435(3) 0.0452(10) Uani 1 1 d .
O7 O 1.0325(3) 0.2786(3) 1.1610(2) 0.0940(14) Uani 1 1 d .
C21 C 1.0968(4) 0.0160(4) 0.8487(3) 0.0628(14) Uani 1 1 d .
C22 C 1.1743(4) 0.0384(5) 0.9296(3) 0.0724(15) Uani 1 1 d .
C23 C 1.1676(4) 0.1040(4) 1.0251(3) 0.0541(12) Uani 1 1 d .
H5 H 0.519(3) 0.103(3) 0.359(2) 0.023(8) Uiso 1 1 d .
H24 H 1.077(3) 0.634(3) 1.511(2) 0.029(9) Uiso 1 1 d .
H18 H 0.550(3) 0.663(3) 1.203(3) 0.031(9) Uiso 1 1 d .
H23 H 1.218(3) 0.952(3) 1.597(2) 0.031(9) Uiso 1 1 d .
H25 H 1.052(3) 0.917(3) 1.499(2) 0.029(8) Uiso 1 1 d .
H22 H 1.317(3) 0.982(3) 1.745(3) 0.039(10) Uiso 1 1 d .
H14 H 0.961(3) 0.155(3) 0.969(2) 0.029(9) Uiso 1 1 d .
H28 H 1.037(3) 0.607(3) 1.354(2) 0.022(8) Uiso 1 1 d .
H8 H 0.570(3) 0.146(3) 0.517(3) 0.034(9) Uiso 1 1 d .
H21 H 0.689(3) 0.690(3) 1.508(3) 0.043(10) Uiso 1 1 d .
H11 H 0.874(3) 0.151(3) 0.836(3) 0.034(9) Uiso 1 1 d .
H19 H 0.645(3) 0.424(3) 1.190(3) 0.028(9) Uiso 1 1 d .
H15 H 0.292(3) 0.463(3) 0.969(2) 0.026(8) Uiso 1 1 d .
H12 H 1.106(4) -0.020(4) 0.788(3) 0.068(14) Uiso 1 1 d .
H6 H 0.693(3) 0.468(3) 0.595(3) 0.037(9) Uiso 1 1 d .
H10 H 0.958(3) -0.104(3) 0.668(3) 0.053(12) Uiso 1 1 d .
H27 H 0.859(3) 0.708(3) 1.214(2) 0.029(8) Uiso 1 1 d .
H9 H 0.831(3) -0.142(3) 0.533(3) 0.043(10) Uiso 1 1 d .
H16 H 0.301(3) 0.315(3) 0.986(3) 0.050(11) Uiso 1 1 d .
H26 H 0.934(3) 0.881(3) 1.358(3) 0.051(11) Uiso 1 1 d .
H20 H 0.560(3) 0.661(3) 1.371(3) 0.046(11) Uiso 1 1 d .
H17 H 0.426(3) 0.344(3) 1.119(3) 0.041(10) Uiso 1 1 d .
H5WB H 1.045(4) 0.438(3) 1.387(3) 0.050(13) Uiso 1 1 d .
H2 H 0.382(3) 0.193(3) 0.194(3) 0.044(10) Uiso 1 1 d .
H4 H 0.553(3) 0.418(3) 0.476(3) 0.040(10) Uiso 1 1 d .
H7 H 0.786(3) 0.497(3) 0.745(3) 0.048(11) Uiso 1 1 d .
H3WA H 0.728(4) 0.147(4) 0.970(4) 0.081(16) Uiso 1 1 d .
H3 H 0.440(3) 0.375(3) 0.323(3) 0.047(10) Uiso 1 1 d .
H2WA H 0.445(4) 0.108(4) 0.658(4) 0.067(19) Uiso 1 1 d .
H5WA H 1.015(4) 0.383(4) 1.293(4) 0.053(15) Uiso 1 1 d .
H13 H 1.216(4) 0.120(4) 1.078(3) 0.068(14) Uiso 1 1 d .
H1 H 1.157(4) 0.271(4) 1.267(4) 0.083(18) Uiso 1 1 d .
H4WA H 1.015(5) 0.384(5) 0.945(5) 0.12(2) Uiso 1 1 d .
H4WB H 1.012(4) 0.373(4) 1.026(4) 0.058(16) Uiso 1 1 d .
H3WB H 0.779(3) 0.228(3) 1.057(3) 0.041(13) Uiso 1 1 d .
H1WA H 0.506(4) 0.171(4) -0.028(4) 0.066(15) Uiso 1 1 d .
H2WB H 0.468(5) 0.149(5) 0.757(5) 0.10(2) Uiso 1 1 d .
H1WB H 0.563(8) 0.192(8) 0.047(7) 0.20(5) Uiso 1 1 d .
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
C41 O16 Mn1 139.55(18) . 1_667
C1 O2 Mn2 146.9(2) . 2_656
O2 C1 O1 122.6(3) . .
O2 C1 C2 119.4(2) . .
O1 C1 C2 118.0(3) . .
C7 C2 C3 118.9(3) . .
C7 C2 C1 120.5(3) . .
C3 C2 C1 120.6(3) . .
C4 C3 C2 120.3(3) . .
C3 C4 C5 120.4(3) . .
C4 C5 C6 120.8(3) . .
C5 C6 C7 117.8(3) . .
C5 C6 C8 121.1(3) . .
C7 C6 C8 121.1(3) . .
C41 O15 Mn4 119.71(17) . 2_768
C46 N4 C42 118.3(2) . .
C46 N4 Mn4 126.3(2) . 2_768
C42 N4 Mn4 114.97(17) . 2_768
O16 C41 O15 125.8(2) . .
O16 C41 C42 117.2(2) . .
O15 C41 C42 117.0(3) . .
N4 C42 C43 122.2(2) . .
N4 C42 C41 115.3(2) . .
C43 C42 C41 122.5(3) . .
C44 C43 C42 118.5(3) . .
C40 O12 Mn3 128.7(2) . 2_667
O11 C40 O12 123.7(3) . .
O11 C40 C36 118.9(3) . .
O12 C40 C36 117.4(3) . .
C35 C36 C37 119.1(3) . .
C35 C36 C40 120.5(3) . .
C37 C36 C40 120.3(3) . .
C38 C37 C36 120.5(3) . .
C37 C38 C39 120.0(3) . .
C43 C44 C45 120.4(3) . .
N4 C46 C45 124.1(3) . .
O16 Mn1 O16 180.00(13) 1_443 2_767
O16 Mn1 O1W 88.44(10) 1_443 .
O16 Mn1 O1W 91.56(10) 2_767 .
O16 Mn1 O1W 91.56(10) 1_443 2_655
O16 Mn1 O1W 88.44(10) 2_767 2_655
O1W Mn1 O1W 180.0(3) . 2_655
O16 Mn1 O1 88.60(8) 1_443 2_655
O16 Mn1 O1 91.40(8) 2_767 2_655
O1W Mn1 O1 90.79(10) . 2_655
O1W Mn1 O1 89.21(10) 2_655 2_655
O16 Mn1 O1 91.40(8) 1_443 .
O16 Mn1 O1 88.60(8) 2_767 .
O1W Mn1 O1 89.21(10) . .
O1W Mn1 O1 90.79(10) 2_655 .
O1 Mn1 O1 180.00(11) 2_655 .
O5W Mn4 O15 118.67(11) . 2_768
O5W Mn4 O13 81.75(9) . .
O15 Mn4 O13 84.89(8) 2_768 .
O5W Mn4 O9 87.50(11) . .
O15 Mn4 O9 143.21(9) 2_768 .
O13 Mn4 O9 126.70(8) . .
O5W Mn4 N3 144.91(10) . .
O15 Mn4 N3 92.65(9) 2_768 .
O13 Mn4 N3 86.07(9) . .
O9 Mn4 N3 73.77(9) . .
O5W Mn4 N4 84.12(9) . 2_768
O15 Mn4 N4 72.86(8) 2_768 2_768
O13 Mn4 N4 143.56(9) . 2_768
O9 Mn4 N4 85.80(8) . 2_768
N3 Mn4 N4 122.62(10) . 2_768
O12 Mn3 O14 91.04(10) 2_667 .
O12 Mn3 O3W 92.42(9) 2_667 .
O14 Mn3 O3W 130.48(9) . .
O12 Mn3 O4 89.08(9) 2_667 .
O14 Mn3 O4 129.71(8) . .
O3W Mn3 O4 99.73(10) . .
O12 Mn3 O4W 177.25(9) 2_667 .
O14 Mn3 O4W 90.35(10) . .
O3W Mn3 O4W 84.87(10) . .
O4 Mn3 O4W 91.85(10) . .
O2 Mn2 O5 115.84(9) 2_656 .
O2 Mn2 O2W 82.69(11) 2_656 .
O5 Mn2 O2W 96.20(12) . .
O2 Mn2 O4 90.34(9) 2_656 .
O5 Mn2 O4 146.67(10) . .
O2W Mn2 O4 107.91(11) . .
O2 Mn2 N1 154.57(10) 2_656 .
O5 Mn2 N1 87.42(9) . .
O2W Mn2 N1 84.77(11) . .
O4 Mn2 N1 72.64(8) . .
O2 Mn2 N2 83.12(10) 2_656 .
O5 Mn2 N2 74.71(10) . .
O2W Mn2 N2 157.62(11) . .
O4 Mn2 N2 89.38(10) . .
N1 Mn2 N2 114.61(10) . .
C53 O14 Mn3 107.67(18) . .
C53 O13 Mn4 134.78(19) . .
C27 O9 Mn4 118.72(18) . .
C14 O5 Mn2 120.43(19) . .
C33 N3 C29 118.3(3) . .
C33 N3 Mn4 126.3(2) . .
C29 N3 Mn4 115.28(19) . .
C1 O1 Mn1 120.48(19) . .
C13 O4 Mn2 119.61(18) . .
C13 O4 Mn3 101.01(18) . .
Mn2 O4 Mn3 138.28(10) . .
C51 C52 C47 121.0(3) . .
C12 N1 C11 119.1(3) . .
C12 N1 Mn2 124.5(2) . .
C11 N1 Mn2 115.66(18) . .
O6 C14 O5 125.5(3) . .
O6 C14 C15 118.1(3) . .
O5 C14 C15 116.4(3) . .
O13 C53 O14 121.4(3) . .
O13 C53 C51 121.0(2) . .
O14 C53 C51 117.6(2) . .
O10 C27 O9 125.6(3) . .
O10 C27 C29 117.8(3) . .
O9 C27 C29 116.5(3) . .
N1 C11 C10 122.1(3) . .
N1 C11 C13 115.3(3) . .
C10 C11 C13 122.5(3) . .
C48 C47 C52 118.1(3) . .
C48 C47 C45 121.3(3) . .
C52 C47 C45 120.6(3) . .
C28 N2 C15 118.6(3) . .
C28 N2 Mn2 128.1(2) . .
C15 N2 Mn2 111.8(2) . .
O3 C13 O4 122.3(3) . .
O3 C13 C11 121.3(3) . .
O4 C13 C11 116.3(3) . .
N3 C29 C30 122.2(3) . .
N3 C29 C27 115.5(3) . .
C30 C29 C27 122.3(3) . .
C35 C34 C39 119.0(3) . .
C35 C34 C32 119.9(3) . .
C39 C34 C32 121.1(3) . .
C29 C30 C31 119.3(3) . .
N2 C15 C16 121.6(3) . .
N2 C15 C14 115.5(3) . .
C16 C15 C14 122.8(3) . .
C36 C35 C34 121.1(3) . .
C50 C51 C52 120.1(3) . .
C50 C51 C53 120.0(3) . .
C52 C51 C53 119.9(3) . .
C33 C32 C31 117.3(3) . .
C33 C32 C34 121.2(3) . .
C31 C32 C34 121.4(3) . .
C28 C18 C17 116.0(3) . .
C28 C18 C20 121.8(3) . .
C17 C18 C20 122.1(3) . .
C2 C7 C6 121.7(3) . .
N1 C12 C8 123.2(3) . .
C49 C50 C51 119.4(3) . .
C9 C8 C12 116.4(3) . .
C9 C8 C6 123.2(3) . .
C12 C8 C6 120.4(3) . .
C10 C9 C8 120.6(3) . .
C21 C20 C25 117.6(3) . .
C21 C20 C18 119.9(3) . .
C25 C20 C18 122.5(3) . .
N3 C33 C32 123.2(3) . .
C44 C45 C46 116.4(3) . .
C44 C45 C47 123.3(3) . .
C46 C45 C47 120.2(3) . .
C47 C48 C49 121.0(3) . .
N2 C28 C18 124.0(3) . .
C11 C10 C9 118.6(3) . .
C30 C31 C32 119.6(3) . .
C38 C39 C34 120.4(3) . .
C50 C49 C48 120.4(3) . .
C16 C17 C18 120.4(3) . .
C15 C16 C17 119.2(3) . .
C20 C25 C24 120.7(3) . .
C23 C24 C25 119.8(3) . .
C23 C24 C26 120.8(3) . .
C25 C24 C26 119.4(3) . .
O7 C26 O8 123.1(4) . .
O7 C26 C24 124.0(3) . .
O8 C26 C24 112.9(3) . .
C20 C21 C22 122.9(4) . .
C23 C22 C21 117.8(4) . .
C24 C23 C22 121.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O16 C41 1.242(4) .
O16 Mn1 2.134(2) 1_667
O2 C1 1.247(4) .
O2 Mn2 2.119(2) 2_656
C1 O1 1.267(3) .
C1 C2 1.501(4) .
C2 C7 1.391(4) .
C2 C3 1.395(4) .
C3 C4 1.374(5) .
C4 C5 1.389(5) .
C5 C6 1.395(4) .
C6 C7 1.399(4) .
C6 C8 1.482(4) .
O15 C41 1.268(3) .
O15 Mn4 2.192(2) 2_768
N4 C46 1.331(4) .
N4 C42 1.338(4) .
N4 Mn4 2.276(2) 2_768
C41 C42 1.504(4) .
C42 C43 1.387(4) .
C43 C44 1.378(4) .
O12 C40 1.270(4) .
O12 Mn3 2.119(2) 2_667
C40 O11 1.248(4) .
C40 C36 1.507(4) .
C36 C35 1.388(4) .
C36 C37 1.393(5) .
C37 C38 1.384(4) .
C38 C39 1.386(5) .
O5W Mn4 2.175(3) .
C44 C45 1.390(4) .
C46 C45 1.392(4) .
O1W Mn1 2.189(2) .
Mn1 O16 2.134(2) 1_443
Mn1 O16 2.134(2) 2_767
Mn1 O1W 2.189(2) 2_655
Mn1 O1 2.202(2) 2_655
Mn1 O1 2.202(2) .
Mn4 O15 2.192(3) 2_768
Mn4 O13 2.198(2) .
Mn4 O9 2.208(2) .
Mn4 N3 2.228(3) .
Mn4 N4 2.276(2) 2_768
Mn3 O12 2.119(2) 2_667
Mn3 O14 2.144(2) .
Mn3 O3W 2.150(2) .
Mn3 O4 2.199(2) .
Mn3 O4W 2.203(3) .
Mn2 O2 2.119(2) 2_656
Mn2 O5 2.122(3) .
Mn2 O2W 2.186(3) .
Mn2 O4 2.195(3) .
Mn2 N1 2.273(2) .
Mn2 N2 2.284(3) .
O14 C53 1.263(3) .
O13 C53 1.261(3) .
O3 C13 1.224(4) .
O9 C27 1.263(4) .
O5 C14 1.259(4) .
N3 C33 1.346(4) .
N3 C29 1.347(4) .
O4 C13 1.287(4) .
O6 C14 1.238(4) .
C52 C51 1.390(4) .
C52 C47 1.400(4) .
O10 C27 1.232(4) .
N1 C12 1.334(4) .
N1 C11 1.335(4) .
C14 C15 1.526(4) .
C53 C51 1.495(4) .
C27 C29 1.516(4) .
C11 C10 1.377(4) .
C11 C13 1.500(4) .
C47 C48 1.389(4) .
C47 C45 1.484(4) .
N2 C28 1.340(4) .
N2 C15 1.344(4) .
C29 C30 1.370(4) .
C34 C35 1.390(4) .
C34 C39 1.394(5) .
C34 C32 1.482(4) .
C30 C31 1.384(5) .
C15 C16 1.376(5) .
C51 C50 1.388(4) .
C32 C33 1.390(4) .
C32 C31 1.393(5) .
C18 C28 1.392(5) .
C18 C17 1.396(5) .
C18 C20 1.490(4) .
C12 C8 1.396(4) .
C50 C49 1.382(5) .
C8 C9 1.390(5) .
C9 C10 1.379(4) .
C20 C21 1.382(5) .
C20 C25 1.386(5) .
C48 C49 1.392(4) .
O8 C26 1.309(4) .
C17 C16 1.383(5) .
C25 C24 1.398(4) .
C24 C23 1.373(5) .
C24 C26 1.493(5) .
C26 O7 1.190(5) .
C21 C22 1.394(5) .
C22 C23 1.379(6) .
