#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212426.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_7212426
loop_
_publ_author_name
'Jeong, Sehyun'
'Choi, Jungwook'
'Park, Mira'
'Oh, Minhak'
'Moon, Dohyun'
'Lah, Myoung Soo'
_publ_section_title
;
 A microporous metal--organic framework constructed from a 1D column made
 of linear trinuclear manganese secondary building units
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2179
_journal_paper_doi               10.1039/b927590h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         Mn3C42H32N2O14','C1.5H3.5N0.5O0.5
_chemical_formula_sum            'C43.5 H35.5 Mn3 N2.5 O14.5'
_chemical_formula_weight         990.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                102.14(3)
_cell_angle_beta                 101.47(3)
_cell_angle_gamma                95.13(3)
_cell_formula_units_Z            2
_cell_length_a                   12.283(3)
_cell_length_b                   13.386(3)
_cell_length_c                   13.931(3)
_cell_measurement_reflns_used    10116
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      31.76
_cell_measurement_theta_min      1.73
_cell_volume                     2173.9(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19968
_diffrn_reflns_theta_full        31.76
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.8655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10116
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0851P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                8244
_reflns_number_total             10116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927590h.txt
_cod_data_source_block           p8_111tr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2173.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H35.50 Mn3 N2.50 O14.50'
_cod_database_code               7212426
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.01058(12) Uani 1 2 d S . .
Mn2 Mn 0.10143(3) 0.11659(3) 0.24925(3) 0.01134(10) Uani 1 1 d . . .
Mn3 Mn -0.08690(3) 0.24289(3) 0.39220(3) 0.01140(10) Uani 1 1 d . . .
Mn4 Mn 0.0000 0.5000 0.5000 0.01088(12) Uani 1 2 d S . .
O1 O 0.16227(13) 0.00827(13) 0.10538(13) 0.0174(4) Uani 1 1 d . . .
O2 O 0.27715(14) 0.10655(15) 0.24275(14) 0.0236(4) Uani 1 1 d . . .
O3 O -0.05360(13) 0.02538(13) 0.14500(12) 0.0149(3) Uani 1 1 d . A .
O4 O -0.09946(13) 0.10328(12) 0.28331(13) 0.0155(4) Uani 1 1 d . A .
O5 O 0.02478(14) 0.16153(12) 0.00750(13) 0.0155(3) Uani 1 1 d . . .
O6 O 0.08929(15) 0.23406(13) 0.17271(13) 0.0191(4) Uani 1 1 d . . .
O7 O -0.11250(15) 0.32053(13) 0.27620(13) 0.0190(4) Uani 1 1 d . A .
O8 O -0.04018(15) 0.48696(13) 0.34331(13) 0.0177(4) Uani 1 1 d . A .
O9 O 0.06831(13) 0.35285(12) 0.47447(13) 0.0165(4) Uani 1 1 d . A .
O10 O 0.12730(14) 0.21842(13) 0.39101(13) 0.0164(4) Uani 1 1 d . A .
O11 O -0.14930(13) 0.39170(13) 0.49761(13) 0.0179(4) Uani 1 1 d . A .
O12 O -0.25660(14) 0.24548(14) 0.41261(14) 0.0210(4) Uani 1 1 d . A .
C1 C 0.46492(19) 0.03139(18) 0.17892(19) 0.0154(5) Uani 1 1 d . . .
H1 H 0.4785 0.0899 0.2340 0.018 Uiso 1 1 calc R . .
C2 C 0.35621(19) -0.01031(18) 0.13095(19) 0.0149(5) Uani 1 1 d . . .
C3 C 0.33521(19) -0.09941(18) 0.05033(19) 0.0161(5) Uani 1 1 d . . .
H3 H 0.2601 -0.1281 0.0174 0.019 Uiso 1 1 calc R . .
C4 C 0.4220(2) -0.14429(18) 0.01976(19) 0.0176(5) Uani 1 1 d . . .
H4 H 0.4066 -0.2048 -0.0332 0.021 Uiso 1 1 calc R . .
C5 C -0.37292(19) -0.14314(18) 0.03293(19) 0.0156(5) Uani 1 1 d . . .
H5 H -0.3863 -0.2041 -0.0194 0.019 Uiso 1 1 calc R . .
C6 C -0.26565(19) -0.09679(17) 0.07509(18) 0.0138(5) Uani 1 1 d . . .
H6 H -0.2051 -0.1249 0.0511 0.017 Uiso 1 1 calc R . .
C7 C -0.24395(18) -0.00681(17) 0.15451(18) 0.0124(5) Uani 1 1 d . A .
C8 C -0.33063(19) 0.03352(18) 0.19133(18) 0.0139(5) Uani 1 1 d . . .
H8 H -0.3151 0.0920 0.2466 0.017 Uiso 1 1 calc R . .
C9 C -0.44292(19) -0.01172(18) 0.14728(18) 0.0137(5) Uani 1 1 d . . .
C10 C 0.53509(19) -0.10148(18) 0.06627(18) 0.0142(5) Uani 1 1 d . . .
C11 C 0.25994(19) 0.03905(18) 0.16182(19) 0.0160(5) Uani 1 1 d . . .
C12 C -0.12664(18) 0.04438(16) 0.19662(18) 0.0117(4) Uani 1 1 d . . .
C13 C 0.0749(2) 0.35663(19) -0.03498(19) 0.0193(5) Uani 1 1 d . . .
H13 H 0.0262 0.3056 -0.0875 0.023 Uiso 1 1 calc R . .
C14 C 0.1074(2) 0.33713(18) 0.05836(19) 0.0172(5) Uani 1 1 d . . .
C15 C 0.1813(2) 0.4129(2) 0.1361(2) 0.0245(6) Uani 1 1 d . . .
H15 H 0.2030 0.4000 0.2012 0.029 Uiso 1 1 calc R . .
C16 C 0.2215(3) 0.5036(2) 0.1187(2) 0.0284(6) Uani 1 1 d . . .
H16 H 0.2727 0.5525 0.1713 0.034 Uiso 1 1 calc R . .
C17 C -0.2283(3) 0.3788(2) -0.0026(2) 0.0312(7) Uani 1 1 d . . .
H17 H -0.2797 0.3285 -0.0537 0.037 Uiso 1 1 calc R . .
C18 C -0.1931(2) 0.3598(2) 0.0905(2) 0.0264(6) Uani 1 1 d . . .
H18 H -0.2188 0.2955 0.1028 0.032 Uiso 1 1 calc R . .
C19 C -0.1194(2) 0.43430(19) 0.16857(19) 0.0186(5) Uani 1 1 d . A .
C20 C -0.0804(2) 0.52596(19) 0.15063(19) 0.0181(5) Uani 1 1 d . . .
H20 H -0.0306 0.5758 0.2034 0.022 Uiso 1 1 calc R . .
C21 C 0.1130(2) 0.45213(19) -0.05427(19) 0.0198(5) Uani 1 1 d . . .
C22 C -0.1883(2) 0.4736(2) -0.0236(2) 0.0250(6) Uani 1 1 d . . .
C23 C 0.0697(2) 0.23593(18) 0.08111(19) 0.0150(5) Uani 1 1 d . . .
C24 C -0.08693(19) 0.41144(19) 0.27068(19) 0.0158(5) Uani 1 1 d . . .
C25 C 0.35249(18) 0.30647(17) 0.47196(18) 0.0129(5) Uani 1 1 d . . .
H25 H 0.3376 0.2486 0.4162 0.015 Uiso 1 1 calc R . .
C26 C 0.26482(18) 0.34578(17) 0.50811(17) 0.0119(4) Uani 1 1 d . A .
C27 C 0.28593(19) 0.42883(18) 0.59415(18) 0.0150(5) Uani 1 1 d . . .
H27 H 0.2251 0.4541 0.6199 0.018 Uiso 1 1 calc R . .
C28 C 0.39382(19) 0.47307(18) 0.64056(19) 0.0154(5) Uani 1 1 d . . .
H28 H 0.4072 0.5280 0.6989 0.019 Uiso 1 1 calc R . .
C29 C -0.40279(19) 0.48663(18) 0.64258(18) 0.0155(5) Uani 1 1 d . . .
H29 H -0.3877 0.5435 0.6994 0.019 Uiso 1 1 calc R . .
C30 C -0.31675(19) 0.45357(18) 0.60122(18) 0.0153(5) Uani 1 1 d . . .
H30 H -0.2427 0.4886 0.6284 0.018 Uiso 1 1 calc R . .
C31 C -0.33701(19) 0.36736(18) 0.51800(18) 0.0147(5) Uani 1 1 d . A .
C32 C -0.44417(19) 0.31684(18) 0.47735(18) 0.0146(5) Uani 1 1 d . . .
H32 H -0.4570 0.2584 0.4223 0.017 Uiso 1 1 calc R . .
C33 C 0.46417(19) 0.35132(18) 0.51695(18) 0.0140(5) Uani 1 1 d . . .
C34 C -0.51424(19) 0.43725(18) 0.60193(18) 0.0142(5) Uani 1 1 d . . .
C35 C 0.14757(19) 0.30340(18) 0.45409(17) 0.0129(5) Uani 1 1 d . . .
C36 C -0.24212(19) 0.33275(19) 0.47234(19) 0.0159(5) Uani 1 1 d . . .
O13 O 0.11406(17) -0.01122(15) 0.32138(15) 0.0267(4) Uani 1 1 d . . .
N1 N 0.2105(2) -0.1464(2) 0.3159(2) 0.0353(6) Uani 1 1 d . . .
C37 C 0.1301(2) -0.0970(2) 0.2786(2) 0.0286(6) Uani 1 1 d . . .
H37 H 0.0821 -0.1294 0.2152 0.034 Uiso 1 1 calc R . .
C38 C 0.2888(3) -0.0992(3) 0.4099(3) 0.0472(9) Uani 1 1 d . . .
H38A H 0.2942 -0.0240 0.4213 0.071 Uiso 1 1 calc R . .
H38B H 0.3628 -0.1202 0.4071 0.071 Uiso 1 1 calc R . .
H38C H 0.2627 -0.1213 0.4652 0.071 Uiso 1 1 calc R . .
C39 C 0.2183(4) -0.2512(3) 0.2663(4) 0.0657(13) Uani 1 1 d . . .
H39A H 0.1930 -0.2988 0.3045 0.099 Uiso 1 1 calc R . .
H39B H 0.2963 -0.2576 0.2626 0.099 Uiso 1 1 calc R . .
H39C H 0.1709 -0.2681 0.1980 0.099 Uiso 1 1 calc R . .
O14A O -0.04525(15) 0.16878(15) 0.51678(14) 0.0236(4) Uani 0.50 1 d PD A 1
N2A N 0.1205(2) 0.1688(3) 0.6225(3) 0.0627(12) Uani 0.50 1 d PD A 1
C40A C 0.0254(4) 0.2193(4) 0.5957(4) 0.0248(11) Uani 0.50 1 d PD A 1
H40A H 0.0157 0.2846 0.6331 0.030 Uiso 0.50 1 calc PR A 1
C41A C 0.1962(6) 0.2420(5) 0.7271(5) 0.0364(15) Uani 0.50 1 d PD A 1
H41A H 0.1989 0.2052 0.7812 0.055 Uiso 0.50 1 calc PR A 1
H41B H 0.1628 0.3053 0.7445 0.055 Uiso 0.50 1 calc PR A 1
H41C H 0.2724 0.2596 0.7188 0.055 Uiso 0.50 1 calc PR A 1
C42A C 0.1501(9) 0.0868(5) 0.5847(5) 0.057(3) Uani 0.50 1 d PD A 1
H42A H 0.1195 0.0314 0.6119 0.085 Uiso 0.50 1 calc PR A 1
H42B H 0.2322 0.0931 0.6006 0.085 Uiso 0.50 1 calc PR A 1
H42C H 0.1222 0.0706 0.5114 0.085 Uiso 0.50 1 calc PR A 1
O14B O -0.04525(15) 0.16878(15) 0.51678(14) 0.0236(4) Uani 0.50 1 d PD A 2
N2B N 0.1205(2) 0.1688(3) 0.6225(3) 0.0627(12) Uani 0.50 1 d PD A 2
C40B C 0.0396(4) 0.1238(4) 0.5292(4) 0.0237(11) Uani 0.50 1 d PD A 2
H40B H 0.0499 0.0653 0.4816 0.028 Uiso 0.50 1 calc PR A 2
C41B C 0.2225(6) 0.1016(8) 0.6160(7) 0.068(3) Uani 0.50 1 d PD A 2
H41D H 0.2808 0.1385 0.5925 0.102 Uiso 0.50 1 calc PR A 2
H41E H 0.1947 0.0347 0.5688 0.102 Uiso 0.50 1 calc PR A 2
H41F H 0.2541 0.0908 0.6828 0.102 Uiso 0.50 1 calc PR A 2
C42B C 0.1181(7) 0.2399(6) 0.6953(5) 0.053(2) Uani 0.50 1 d PD A 2
H42D H 0.0499 0.2718 0.6799 0.079 Uiso 0.50 1 calc PR A 2
H42E H 0.1840 0.2918 0.7083 0.079 Uiso 0.50 1 calc PR A 2
H42F H 0.1183 0.2122 0.7551 0.079 Uiso 0.50 1 calc PR A 2
O1S O 0.4980(5) 0.3864(4) 0.1114(4) 0.0512(14) Uani 0.50 1 d PD . .
N1S N 0.5000 0.5000 0.0000 0.0627(13) Uani 1 2 d SD . .
C1S C 0.4685(8) 0.4148(7) 0.0322(8) 0.072(3) Uani 0.50 1 d PD . .
C2S C 0.5804(10) 0.5859(7) 0.0881(7) 0.083(3) Uani 0.50 1 d PD . .
C3S C 0.4710(9) 0.5318(7) -0.0897(6) 0.065(2) Uani 0.50 1 d PD . .
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
O5 Mn1 O5 180.0 2 .
O5 Mn1 O1 87.70(7) 2 .
O5 Mn1 O1 92.30(7) . .
O5 Mn1 O1 92.30(7) 2 2
O5 Mn1 O1 87.70(7) . 2
O1 Mn1 O1 180.0 . 2
O5 Mn1 O3 87.92(7) 2 .
O5 Mn1 O3 92.08(7) . .
O1 Mn1 O3 79.67(7) . .
O1 Mn1 O3 100.33(7) 2 .
O5 Mn1 O3 92.08(7) 2 2
O5 Mn1 O3 87.92(7) . 2
O1 Mn1 O3 100.33(7) . 2
O1 Mn1 O3 79.67(6) 2 2
O3 Mn1 O3 180.00(3) . 2
O6 Mn2 O10 93.39(7) . .
O6 Mn2 O13 176.95(7) . .
O10 Mn2 O13 89.63(7) . .
O6 Mn2 O2 93.61(8) . .
O10 Mn2 O2 98.70(7) . .
O13 Mn2 O2 85.48(8) . .
O6 Mn2 O3 90.95(7) . .
O10 Mn2 O3 131.68(7) . .
O13 Mn2 O3 87.37(8) . .
O2 Mn2 O3 129.03(7) . .
O6 Mn2 O1 89.36(7) . .
O10 Mn2 O1 154.65(6) . .
O13 Mn2 O1 87.72(7) . .
O2 Mn2 O1 55.96(7) . .
O3 Mn2 O1 73.39(6) . .
O7 Mn3 O4 89.07(7) . .
O7 Mn3 O12 93.51(8) . .
O4 Mn3 O12 102.88(7) . .
O7 Mn3 O14A 174.99(7) . .
O4 Mn3 O14A 92.65(7) . .
O12 Mn3 O14A 90.69(8) . .
O7 Mn3 O9 91.51(7) . .
O4 Mn3 O9 127.85(7) . .
O12 Mn3 O9 129.09(7) . .
O14A Mn3 O9 83.72(7) . .
O7 Mn3 O11 87.06(7) . .
O4 Mn3 O11 158.55(6) . .
O12 Mn3 O11 56.38(6) . .
O14A Mn3 O11 93.01(7) . .
O9 Mn3 O11 73.38(6) . .
O8 Mn4 O8 179.999(2) . 2_566
O8 Mn4 O9 89.45(7) . .
O8 Mn4 O9 90.55(7) 2_566 .
O8 Mn4 O9 90.55(7) . 2_566
O8 Mn4 O9 89.45(7) 2_566 2_566
O9 Mn4 O9 180.00(4) . 2_566
O8 Mn4 O11 85.98(7) . 2_566
O8 Mn4 O11 94.02(7) 2_566 2_566
O9 Mn4 O11 100.23(6) . 2_566
O9 Mn4 O11 79.77(6) 2_566 2_566
O8 Mn4 O11 94.02(7) . .
O8 Mn4 O11 85.98(7) 2_566 .
O9 Mn4 O11 79.77(6) . .
O9 Mn4 O11 100.23(6) 2_566 .
O11 Mn4 O11 180.0 2_566 .
C11 O1 Mn1 163.46(16) . .
C11 O1 Mn2 83.27(14) . .
Mn1 O1 Mn2 93.03(6) . .
C11 O2 Mn2 97.74(14) . .
C12 O3 Mn1 151.43(16) . .
C12 O3 Mn2 101.73(14) . .
Mn1 O3 Mn2 100.64(7) . .
C12 O4 Mn3 155.63(16) . .
C23 O5 Mn1 130.02(16) . .
C23 O6 Mn2 133.85(16) . .
C24 O7 Mn3 134.25(16) . .
C24 O8 Mn4 131.33(16) . .
C35 O9 Mn4 148.98(15) . .
C35 O9 Mn3 103.69(14) . .
Mn4 O9 Mn3 101.15(7) . .
C35 O10 Mn2 157.30(16) . .
C36 O11 Mn4 164.66(17) . .
C36 O11 Mn3 82.81(14) . .
Mn4 O11 Mn3 93.23(6) . .
C36 O12 Mn3 98.08(15) . .
C2 C1 C9 121.0(2) . 1_655
C1 C2 C3 119.9(2) . .
C1 C2 C11 120.4(2) . .
C3 C2 C11 119.7(2) . .
C4 C3 C2 120.6(2) . .
C3 C4 C10 120.8(2) . .
C6 C5 C10 120.8(2) . 1_455
C5 C6 C7 120.4(2) . .
C8 C7 C6 120.4(2) . .
C8 C7 C12 120.3(2) . .
C6 C7 C12 119.3(2) . .
C7 C8 C9 120.3(2) . .
C8 C9 C1 122.0(2) . 1_455
C8 C9 C10 119.3(2) . 1_455
C1 C9 C10 118.7(2) 1_455 1_455
C5 C10 C4 122.2(2) 1_655 .
C5 C10 C9 118.8(2) 1_655 1_655
C4 C10 C9 119.0(2) . 1_655
O2 C11 O1 122.4(2) . .
O2 C11 C2 119.4(2) . .
O1 C11 C2 118.1(2) . .
O4 C12 O3 120.5(2) . .
O4 C12 C7 120.6(2) . .
O3 C12 C7 118.9(2) . .
C14 C13 C21 120.8(2) . .
C13 C14 C15 119.4(2) . .
C13 C14 C23 122.2(2) . .
C15 C14 C23 118.4(2) . .
C16 C15 C14 120.8(3) . .
C15 C16 C22 121.0(2) . 2_565
C18 C17 C22 120.5(2) . .
C17 C18 C19 120.8(2) . .
C20 C19 C18 119.8(2) . .
C20 C19 C24 121.4(2) . .
C18 C19 C24 118.8(2) . .
C19 C20 C21 121.1(2) . 2_565
C22 C21 C13 119.1(2) 2_565 .
C22 C21 C20 119.1(2) 2_565 2_565
C13 C21 C20 121.8(2) . 2_565
C16 C22 C21 118.7(2) 2_565 2_565
C16 C22 C17 122.6(2) 2_565 .
C21 C22 C17 118.6(2) 2_565 .
O6 C23 O5 126.5(2) . .
O6 C23 C14 115.7(2) . .
O5 C23 C14 117.7(2) . .
O7 C24 O8 126.5(2) . .
O7 C24 C19 116.7(2) . .
O8 C24 C19 116.8(2) . .
C26 C25 C33 120.6(2) . .
C25 C26 C27 120.3(2) . .
C25 C26 C35 119.7(2) . .
C27 C26 C35 119.9(2) . .
C28 C27 C26 120.4(2) . .
C27 C28 C34 120.5(2) . 1_655
C30 C29 C34 120.8(2) . .
C29 C30 C31 120.5(2) . .
C32 C31 C30 120.2(2) . .
C32 C31 C36 119.8(2) . .
C30 C31 C36 120.0(2) . .
C31 C32 C33 120.6(2) . 1_455
C25 C33 C32 121.9(2) . 1_655
C25 C33 C34 119.2(2) . 1_655
C32 C33 C34 118.8(2) 1_655 1_655
C29 C34 C28 122.0(2) . 1_455
C29 C34 C33 119.1(2) . 1_455
C28 C34 C33 118.9(2) 1_455 1_455
O10 C35 O9 120.6(2) . .
O10 C35 C26 120.1(2) . .
O9 C35 C26 119.3(2) . .
O12 C36 O11 122.6(2) . .
O12 C36 C31 118.9(2) . .
O11 C36 C31 118.5(2) . .
C37 O13 Mn2 123.05(19) . .
C37 N1 C38 120.6(3) . .
C37 N1 C39 120.7(3) . .
C38 N1 C39 118.6(3) . .
O13 C37 N1 123.6(3) . .
C40A O14A Mn3 117.9(3) . .
C42A N2A C40A 133.6(6) . .
C42A N2A C41A 120.3(5) . .
C40A N2A C41A 106.1(4) . .
O14A C40A N2A 113.8(4) . .
C1S O1S C3S 50.8(6) . 2_665
C1S N1S C1S 180.0(8) 2_665 .
C1S N1S C3S 45.4(5) 2_665 .
C1S N1S C3S 134.6(5) . .
C1S N1S C3S 134.6(5) 2_665 2_665
C1S N1S C3S 45.4(5) . 2_665
C3S N1S C3S 179.998(2) . 2_665
C1S N1S C2S 112.0(6) 2_665 2_665
C1S N1S C2S 68.0(6) . 2_665
C3S N1S C2S 66.8(6) . 2_665
C3S N1S C2S 113.2(6) 2_665 2_665
C1S N1S C2S 68.0(6) 2_665 .
C1S N1S C2S 112.0(6) . .
C3S N1S C2S 113.2(6) . .
C3S N1S C2S 66.8(6) 2_665 .
C2S N1S C2S 180.0(6) 2_665 .
C3S C1S O1S 64.9(8) 2_665 .
C3S C1S N1S 68.9(7) 2_665 .
O1S C1S N1S 133.7(9) . .
C3S C1S C2S 131.0(9) 2_665 2_665
O1S C1S C2S 162.4(9) . 2_665
N1S C1S C2S 62.5(5) . 2_665
N1S C2S C3S 50.9(4) . 2_665
N1S C2S C1S 49.5(4) . 2_665
C3S C2S C1S 100.3(6) 2_665 2_665
C1S C3S O1S 64.4(7) 2_665 2_665
C1S C3S N1S 65.8(6) 2_665 .
O1S C3S N1S 130.1(8) 2_665 .
C1S C3S C2S 127.7(9) 2_665 2_665
O1S C3S C2S 167.3(8) 2_665 2_665
N1S C3S C2S 62.3(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.1339(16) 2
Mn1 O5 2.1339(16) .
Mn1 O1 2.2064(18) .
Mn1 O1 2.2064(18) 2
Mn1 O3 2.2158(17) .
Mn1 O3 2.2158(17) 2
Mn2 O6 2.0773(18) .
Mn2 O10 2.0975(18) .
Mn2 O13 2.161(2) .
Mn2 O2 2.1930(18) .
Mn2 O3 2.2279(19) .
Mn2 O1 2.4990(19) .
Mn3 O7 2.0864(18) .
Mn3 O4 2.1166(18) .
Mn3 O12 2.1614(17) .
Mn3 O14A 2.173(2) .
Mn3 O9 2.2437(19) .
Mn3 O11 2.4904(19) .
Mn4 O8 2.1059(18) .
Mn4 O8 2.1059(18) 2_566
Mn4 O9 2.1978(17) .
Mn4 O9 2.1978(17) 2_566
Mn4 O11 2.2239(18) 2_566
Mn4 O11 2.2239(18) .
O1 C11 1.276(3) .
O2 C11 1.255(3) .
O3 C12 1.268(3) .
O4 C12 1.258(3) .
O5 C23 1.263(3) .
O6 C23 1.257(3) .
O7 C24 1.251(3) .
O8 C24 1.269(3) .
O9 C35 1.270(3) .
O10 C35 1.253(3) .
O11 C36 1.268(3) .
O12 C36 1.258(3) .
C1 C2 1.377(3) .
C1 C9 1.420(3) 1_655
C2 C3 1.420(3) .
C2 C11 1.497(3) .
C3 C4 1.366(3) .
C4 C10 1.421(3) .
C5 C6 1.363(3) .
C5 C10 1.420(3) 1_455
C6 C7 1.418(3) .
C7 C8 1.375(3) .
C7 C12 1.486(3) .
C8 C9 1.415(3) .
C9 C1 1.420(3) 1_455
C9 C10 1.429(3) 1_455
C10 C5 1.420(3) 1_655
C10 C9 1.428(3) 1_655
C13 C14 1.369(4) .
C13 C21 1.419(3) .
C14 C15 1.416(3) .
C14 C23 1.509(3) .
C15 C16 1.358(4) .
C16 C22 1.411(4) 2_565
C17 C18 1.367(4) .
C17 C22 1.429(4) .
C18 C19 1.410(4) .
C19 C20 1.367(3) .
C19 C24 1.502(3) .
C20 C21 1.422(4) 2_565
C21 C22 1.415(4) 2_565
C21 C20 1.422(4) 2_565
C22 C16 1.411(4) 2_565
C22 C21 1.415(4) 2_565
C25 C26 1.377(3) .
C25 C33 1.410(3) .
C26 C27 1.416(3) .
C26 C35 1.485(3) .
C27 C28 1.372(3) .
C28 C34 1.423(3) 1_655
C29 C30 1.365(3) .
C29 C34 1.416(3) .
C30 C31 1.417(3) .
C31 C32 1.376(3) .
C31 C36 1.498(3) .
C32 C33 1.420(3) 1_455
C33 C32 1.420(3) 1_655
C33 C34 1.429(3) 1_655
C34 C28 1.423(3) 1_455
C34 C33 1.429(3) 1_455
O13 C37 1.229(3) .
N1 C37 1.319(4) .
N1 C38 1.443(4) .
N1 C39 1.449(4) .
O14A C40A 1.273(6) .
N2A C42A 1.232(7) .
N2A C40A 1.427(6) .
N2A C41A 1.626(7) .
O1S C1S 1.238(10) .
O1S C3S 1.243(10) 2_665
N1S C1S 1.363(8) 2_665
N1S C1S 1.363(8) .
N1S C3S 1.394(8) .
N1S C3S 1.394(8) 2_665
N1S C2S 1.589(8) 2_665
N1S C2S 1.589(8) .
C1S C3S 1.064(12) 2_665
C1S C2S 1.662(14) 2_665
C2S C3S 1.650(14) 2_665
C2S C1S 1.662(14) 2_665
C3S C1S 1.064(12) 2_665
C3S O1S 1.243(10) 2_665
C3S C2S 1.650(14) 2_665
