#------------------------------------------------------------------------------
#$Date: 2019-11-22 22:31:52 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/32/4003221.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_4003221
loop_
_publ_author_name
'Zhang, Zhongyue'
'Yoshikawa, Hirofumi'
'Awaga, Kunio'
_publ_section_title
;
 Discovery of a “Bipolar Charging” Mechanism in the
 Solid-State Electrochemical Process of a Flexible Metal--Organic
 Framework
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1298
_journal_paper_doi               10.1021/acs.chemmater.5b04075
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C H Mn N O'
_chemical_formula_sum            'C130 H78 Mn7 N4 O48'
_chemical_formula_weight         2848.54
_chemical_melting_point          ?
_chemical_name_common            MnAQDC
_chemical_name_systematic
; 
 'Mn7(2,7-AQDC)7(2,6-AQDC)(DMA)6' 
;
_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
_cell_angle_alpha                99.33(3)
_cell_angle_beta                 107.46(3)
_cell_angle_gamma                100.74(3)
_cell_formula_units_Z            1
_cell_length_a                   14.615(3)
_cell_length_b                   16.585(3)
_cell_length_c                   20.559(4)
_cell_measurement_temperature    123(2)
_cell_volume                     4542(2)
_computing_cell_refinement       'Rigaku CrystalStructure 2.3'
_computing_data_collection       'Rigaku CrystalStructure 2.3'
_computing_data_reduction        'Rigaku CrystalClear 2.0'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RA-micro7'
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54521
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1445
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         20537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1604P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                8594
_reflns_number_total             20537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04075_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4542.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003221
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
Mn1 Mn 0.0000 1.0000 0.0000 0.0332(3) Uani 1 2 d S
Mn2 Mn 0.06038(6) 1.22073(5) 0.23775(4) 0.0331(2) Uani 1 1 d .
Mn3 Mn 0.14861(6) 1.06266(6) 0.18266(4) 0.0340(2) Uani 1 1 d .
Mn4 Mn 0.00992(7) 1.39337(6) 0.34370(5) 0.0413(3) Uani 1 1 d .
O1 O -0.0159(3) 1.2464(3) 0.3106(2) 0.0378(9) Uani 1 1 d .
O2 O -0.0515(3) 1.1037(3) 0.1787(2) 0.0355(9) Uani 1 1 d .
O3 O -0.7601(3) 1.0388(3) 0.1260(2) 0.0432(11) Uani 1 1 d .
O4 O 0.1456(3) 1.1370(2) 0.28454(19) 0.0368(9) Uani 1 1 d .
O5 O -0.0779(3) 1.8668(3) -0.0389(2) 0.0394(10) Uani 1 1 d .
O6 O -0.0159(3) 1.2921(3) 0.1770(2) 0.0431(10) Uani 1 1 d .
O7 O -0.8701(3) 0.9554(3) 0.0262(2) 0.0383(10) Uani 1 1 d .
O8 O -0.1306(3) 1.8187(2) -0.1532(2) 0.0388(10) Uani 1 1 d .
O9 O 0.8365(3) 1.5948(3) 0.6256(2) 0.0422(10) Uani 1 1 d .
O10 O -0.0061(3) 1.0115(2) 0.11237(18) 0.0334(9) Uani 1 1 d .
O11 O 0.8076(3) 1.6792(3) 0.7085(2) 0.0403(10) Uani 1 1 d .
O12 O -0.0049(3) 1.3087(3) 0.4163(2) 0.0457(11) Uani 1 1 d .
O13 O 0.2908(3) 1.1298(3) 0.2789(2) 0.0455(11) Uani 1 1 d .
O14 O -0.4049(3) 1.0762(3) 0.1520(3) 0.0605(14) Uani 1 1 d .
C15 C -0.3733(4) 0.8931(4) 0.0449(3) 0.0367(14) Uani 1 1 d .
O16 O -0.4978(3) 0.7756(3) -0.0279(3) 0.0591(14) Uani 1 1 d .
C17 C 0.3811(4) 1.2562(4) 0.4080(3) 0.0368(14) Uani 1 1 d .
H17 H 0.4221 1.2478 0.3807 0.044 Uiso 1 1 calc R
C18 C -0.7022(4) 0.9514(3) 0.0531(3) 0.0313(12) Uani 1 1 d .
C21 C -0.1753(4) 0.9858(3) 0.1039(3) 0.0321(12) Uani 1 1 d .
C22 C -0.3486(4) 0.9723(3) 0.0929(3) 0.0314(12) Uani 1 1 d .
C23 C 0.4194(4) 1.3144(4) 0.4727(3) 0.0332(13) Uani 1 1 d .
C24 C -0.0163(4) 1.2425(4) 0.3727(3) 0.0382(14) Uani 1 1 d .
O25 O 0.0073(3) 1.4215(3) 0.2443(2) 0.0482(11) Uani 1 1 d .
C26 C 0.6817(4) 1.5573(4) 0.6390(3) 0.0395(14) Uani 1 1 d .
C27 C -0.6057(4) 0.9935(4) 0.0883(3) 0.0346(13) Uani 1 1 d .
H27 H -0.5898 1.0452 0.1219 0.041 Uiso 1 1 calc R
C28 C -0.0271(4) 1.1588(4) 0.3909(3) 0.0382(14) Uani 1 1 d .
C29 C -0.1118(4) 1.8086(4) -0.0915(3) 0.0317(12) Uani 1 1 d .
C30 C -0.1986(4) 0.9088(4) 0.0608(3) 0.0387(14) Uani 1 1 d .
H30 H -0.1484 0.8862 0.0500 0.046 Uiso 1 1 calc R
C31 C -0.0702(4) 1.0401(4) 0.1354(3) 0.0338(13) Uani 1 1 d .
C32 C -0.5290(4) 0.9601(4) 0.0746(3) 0.0334(13) Uani 1 1 d .
C33 C -0.2508(4) 1.0180(4) 0.1211(3) 0.0402(14) Uani 1 1 d .
H33 H -0.2338 1.0715 0.1525 0.048 Uiso 1 1 calc R
C34 C 0.5550(4) 1.4363(4) 0.5598(3) 0.0447(15) Uani 1 1 d .
C35 C -0.7828(4) 0.9850(4) 0.0691(3) 0.0380(14) Uani 1 1 d .
C36 C -0.4257(4) 1.0088(4) 0.1093(4) 0.0440(16) Uani 1 1 d .
C37 C -0.5560(4) 0.8825(4) 0.0278(3) 0.0392(14) Uani 1 1 d .
C38 C -0.6524(4) 0.8387(4) -0.0069(4) 0.0497(17) Uani 1 1 d .
H38 H -0.6688 0.7855 -0.0387 0.060 Uiso 1 1 calc R
C39 C -0.2985(4) 0.8623(4) 0.0320(3) 0.0403(15) Uani 1 1 d .
H39 H -0.3143 0.8076 0.0025 0.048 Uiso 1 1 calc R
C40 C -0.4751(4) 0.8453(4) 0.0143(3) 0.0405(15) Uani 1 1 d .
O41 O 0.5755(3) 1.3537(4) 0.4632(3) 0.0731(17) Uani 1 1 d .
C43 C 0.2822(4) 1.2102(4) 0.3837(3) 0.0390(14) Uani 1 1 d .
C45 C 0.6501(4) 1.4891(4) 0.5796(3) 0.0449(16) Uani 1 1 d .
H45 H 0.6926 1.4795 0.5536 0.054 Uiso 1 1 calc R
C46 C 0.7823(4) 1.6142(4) 0.6599(3) 0.0448(15) Uani 1 1 d .
C47 C -0.0998(4) 1.7007(4) -0.0195(3) 0.0409(14) Uani 1 1 d .
H47 H -0.0634 1.7438 0.0216 0.049 Uiso 1 1 calc R
C48 C -0.0914(5) 1.5030(4) 0.0550(3) 0.0455(16) Uani 1 1 d .
C49 C -0.7265(4) 0.8756(4) 0.0064(3) 0.0461(16) Uani 1 1 d .
H49 H -0.7942 0.8473 -0.0176 0.055 Uiso 1 1 calc R
C50 C 0.2269(5) 1.2207(5) 0.4231(3) 0.0495(17) Uani 1 1 d .
H50 H 0.1597 1.1891 0.4052 0.059 Uiso 1 1 calc R
C51 C 0.3603(4) 1.3260(4) 0.5133(3) 0.0441(15) Uani 1 1 d .
C52 C 0.2407(4) 1.1562(4) 0.3128(3) 0.0419(15) Uani 1 1 d .
C53 C 0.5232(4) 1.3682(4) 0.4981(4) 0.0465(16) Uani 1 1 d .
C54 C -0.0570(4) 1.3977(4) 0.1208(3) 0.0382(14) Uani 1 1 d .
C55 C -0.1879(5) 1.6567(4) -0.1414(3) 0.0441(15) Uani 1 1 d .
H55 H -0.2132 1.6709 -0.1851 0.053 Uiso 1 1 calc R
C56 C -0.1345(4) 1.7206(4) -0.0834(3) 0.0377(14) Uani 1 1 d .
C57 C -0.0555(5) 1.0858(4) 0.3385(4) 0.0518(17) Uani 1 1 d .
H57 H -0.0726 1.0882 0.2906 0.062 Uiso 1 1 calc R
C58 C -0.1709(5) 1.5510(4) -0.0745(3) 0.0451(15) Uani 1 1 d .
C61 C -0.0162(5) 1.3687(5) 0.1869(4) 0.0501(17) Uani 1 1 d .
C62 C 0.4975(5) 1.4450(5) 0.6013(4) 0.0549(19) Uani 1 1 d .
C63 C -0.1197(5) 1.6137(4) -0.0162(4) 0.0530(17) Uani 1 1 d .
C64 C -0.1045(5) 1.3349(5) 0.0577(4) 0.0547(18) Uani 1 1 d .
H64 H -0.1062 1.2773 0.0574 0.066 Uiso 1 1 calc R
C65 C -0.1417(5) 1.4398(4) -0.0054(3) 0.0495(17) Uani 1 1 d .
C67 C -0.2068(5) 1.5725(4) -0.1394(3) 0.0458(15) Uani 1 1 d .
H67 H -0.2433 1.5300 -0.1809 0.055 Uiso 1 1 calc R
C68 C 0.0007(5) 1.1559(4) 0.4617(3) 0.0461(16) Uani 1 1 d .
H68 H 0.0217 1.2067 0.4970 0.055 Uiso 1 1 calc R
C71 C 0.3970(5) 1.3903(5) 0.5799(4) 0.064(2) Uani 1 1 d .
C72 C -0.0488(5) 1.4808(4) 0.1196(3) 0.0473(16) Uani 1 1 d .
H72 H -0.0151 1.5234 0.1615 0.057 Uiso 1 1 calc R
O73 O 0.3470(4) 1.3969(5) 0.6190(3) 0.111(3) Uani 1 1 d .
C74 C 0.6216(5) 1.5661(5) 0.6775(4) 0.058(2) Uani 1 1 d .
H74 H 0.6437 1.6112 0.7180 0.069 Uiso 1 1 calc R
C75 C -0.0318(6) 1.0049(4) 0.4271(4) 0.0564(18) Uani 1 1 d .
C76 C 0.5297(6) 1.5120(5) 0.6599(4) 0.070(2) Uani 1 1 d .
H76 H 0.4889 1.5203 0.6874 0.084 Uiso 1 1 calc R
C77 C -0.0836(6) 1.5938(4) 0.0524(4) 0.0565(19) Uani 1 1 d .
C78 C -0.0025(6) 1.0798(4) 0.4801(4) 0.0561(19) Uani 1 1 d .
O79 O -0.0441(5) 1.6486(3) 0.1076(3) 0.089(2) Uani 1 1 d .
C80 C -0.0582(6) 1.0085(4) 0.3578(4) 0.059(2) Uani 1 1 d .
H80 H -0.0787 0.9578 0.3225 0.071 Uiso 1 1 calc R
C81 C 0.2609(5) 1.2763(5) 0.4906(3) 0.059(2) Uani 1 1 d .
H81 H 0.2201 1.2800 0.5187 0.070 Uiso 1 1 calc R
O15 O -0.1445(3) 1.3786(3) 0.3104(3) 0.0589(13) Uani 1 1 d .
O18 O 0.0328(4) 1.5132(3) 0.4060(2) 0.0607(13) Uani 1 1 d .
O19 O 0.1378(5) 0.9510(4) 0.2197(3) 0.0781(18) Uani 1 1 d .
O20 O -0.0584(6) 0.8569(4) 0.3990(3) 0.109(3) Uani 1 1 d .
C7 C -0.1475(6) 1.3576(5) -0.0020(4) 0.061(2) Uani 1 1 d .
H7 H -0.1832 1.3147 -0.0434 0.074 Uiso 1 1 calc R
C9 C -0.0331(6) 0.9228(5) 0.4463(4) 0.064(2) Uani 1 1 d .
N1 N 0.1251(5) 1.6395(4) 0.4730(4) 0.0692(18) Uani 1 1 d .
C3 C 0.1555(6) 1.5184(5) 0.5192(4) 0.065(2) Uani 1 1 d .
H3A H 0.1306 1.4568 0.5044 0.097 Uiso 1 1 calc R
H3B H 0.1437 1.5388 0.5628 0.097 Uiso 1 1 calc R
H3C H 0.2267 1.5337 0.5272 0.097 Uiso 1 1 calc R
C4 C 0.1008(6) 1.5590(5) 0.4613(4) 0.0576(19) Uani 1 1 d .
C16 C 0.0685(10) 1.6753(6) 0.4152(6) 0.132(5) Uani 1 1 d .
H16A H 0.0667 1.6440 0.3699 0.198 Uiso 1 1 calc R
H16B H 0.1013 1.7349 0.4226 0.198 Uiso 1 1 calc R
H16C H 0.0007 1.6703 0.4154 0.198 Uiso 1 1 calc R
C1 C 0.1976(6) 1.6959(5) 0.5363(4) 0.077(3) Uani 1 1 d .
H1A H 0.1839 1.6810 0.5773 0.116 Uiso 1 1 calc R
H1B H 0.1938 1.7542 0.5359 0.116 Uiso 1 1 calc R
H1C H 0.2641 1.6905 0.5387 0.116 Uiso 1 1 calc R
C5 C -0.2548(7) 1.2652(5) 0.1953(5) 0.082(3) Uani 1 1 d .
H5A H -0.2282 1.2542 0.2418 0.123 Uiso 1 1 calc R
H5B H -0.2168 1.2469 0.1662 0.123 Uiso 1 1 calc R
H5C H -0.3244 1.2339 0.1732 0.123 Uiso 1 1 calc R
N7 N -0.2466(6) 1.3645(7) 0.2026(5) 0.110(3) Uani 1 1 d .
C8 C -0.1878(8) 1.5029(6) 0.2657(6) 0.100(3) Uani 1 1 d .
H8A H -0.1837 1.5184 0.2224 0.149 Uiso 1 1 calc R
H8B H -0.1282 1.5348 0.3051 0.149 Uiso 1 1 calc R
H8C H -0.2464 1.5160 0.2743 0.149 Uiso 1 1 calc R
C11 C -0.1955(9) 1.4087(8) 0.2584(7) 0.112(4) Uani 1 1 d .
C2 C -0.3051(6) 1.3884(6) 0.1411(4) 0.075(2) Uani 1 1 d .
H2A H -0.3295 1.4369 0.1561 0.112 Uiso 1 1 calc R
H2B H -0.3614 1.3409 0.1128 0.112 Uiso 1 1 calc R
H2C H -0.2636 1.4036 0.1131 0.112 Uiso 1 1 calc R
O17 O -0.2358(5) 1.4059(3) -0.1263(2) 0.0832(19) Uani 1 1 d .
C19 C -0.1831(6) 1.4611(5) -0.0729(4) 0.065(2) Uani 1 1 d .
C6 C 0.1334(10) 0.8685(15) 0.2200(9) 0.221(11) Uani 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
O7 Mn1 O7 180.000(2) 2_475 1_655
O7 Mn1 O5 95.00(15) 2_475 1_545
O7 Mn1 O5 85.00(15) 1_655 1_545
O7 Mn1 O5 85.00(15) 2_475 2_585
O7 Mn1 O5 95.00(15) 1_655 2_585
O5 Mn1 O5 180.000(1) 1_545 2_585
O7 Mn1 O10 87.83(14) 2_475 .
O7 Mn1 O10 92.17(14) 1_655 .
O5 Mn1 O10 96.19(14) 1_545 .
O5 Mn1 O10 83.81(14) 2_585 .
O7 Mn1 O10 92.17(14) 2_475 2_575
O7 Mn1 O10 87.83(14) 1_655 2_575
O5 Mn1 O10 83.81(14) 1_545 2_575
O5 Mn1 O10 96.19(14) 2_585 2_575
O10 Mn1 O10 180.0 . 2_575
O6 Mn2 O11 95.52(16) . 2_686
O6 Mn2 O1 88.81(16) . .
O11 Mn2 O1 97.15(15) 2_686 .
O6 Mn2 O4 169.77(16) . .
O11 Mn2 O4 86.36(15) 2_686 .
O1 Mn2 O4 100.95(15) . .
O6 Mn2 O2 92.26(16) . .
O11 Mn2 O2 167.66(15) 2_686 .
O1 Mn2 O2 92.57(15) . .
O4 Mn2 O2 84.33(15) . .
O6 Mn2 O8 91.26(16) . 2_585
O11 Mn2 O8 88.33(15) 2_686 2_585
O1 Mn2 O8 174.49(15) . 2_585
O4 Mn2 O8 78.72(15) . 2_585
O2 Mn2 O8 81.93(14) . 2_585
O3 Mn3 O19 97.6(2) 1_655 .
O3 Mn3 O8 95.70(17) 1_655 2_585
O19 Mn3 O8 166.4(2) . 2_585
O3 Mn3 O10 108.15(15) 1_655 .
O19 Mn3 O10 88.2(2) . .
O8 Mn3 O10 84.78(15) 2_585 .
O3 Mn3 O4 143.75(15) 1_655 .
O19 Mn3 O4 90.9(2) . .
O8 Mn3 O4 80.06(15) 2_585 .
O10 Mn3 O4 107.27(14) . .
O3 Mn3 O13 87.91(16) 1_655 .
O19 Mn3 O13 90.7(2) . .
O8 Mn3 O13 92.79(16) 2_585 .
O10 Mn3 O13 163.90(14) . .
O4 Mn3 O13 56.67(14) . .
O18 Mn4 O9 90.87(18) . 2_686
O18 Mn4 O15 90.8(2) . .
O9 Mn4 O15 178.28(18) 2_686 .
O18 Mn4 O25 101.96(19) . .
O9 Mn4 O25 90.97(17) 2_686 .
O15 Mn4 O25 88.18(19) . .
O18 Mn4 O12 102.84(18) . .
O9 Mn4 O12 91.10(17) 2_686 .
O15 Mn4 O12 89.04(19) . .
O25 Mn4 O12 155.07(16) . .
O18 Mn4 O1 159.96(18) . .
O9 Mn4 O1 89.04(16) 2_686 .
O15 Mn4 O1 89.59(18) . .
O25 Mn4 O1 98.08(16) . .
O12 Mn4 O1 57.12(15) . .
C24 O1 Mn2 143.5(4) . .
C24 O1 Mn4 88.6(4) . .
Mn2 O1 Mn4 107.63(17) . .
C31 O2 Mn2 144.9(4) . .
C35 O3 Mn3 127.3(3) . 1_455
C52 O4 Mn2 124.6(4) . .
C52 O4 Mn3 92.8(4) . .
Mn2 O4 Mn3 96.27(15) . .
C29 O5 Mn1 143.5(4) . 1_565
C61 O6 Mn2 133.7(4) . .
C35 O7 Mn1 134.9(4) . 1_455
C29 O8 Mn3 124.2(4) . 2_585
C29 O8 Mn2 130.4(4) . 2_585
Mn3 O8 Mn2 94.19(16) 2_585 2_585
C46 O9 Mn4 131.6(4) . 2_686
C31 O10 Mn3 114.2(3) . .
C31 O10 Mn1 126.2(4) . .
Mn3 O10 Mn1 105.23(15) . .
C46 O11 Mn2 135.9(4) . 2_686
C24 O12 Mn4 94.7(4) . .
C52 O13 Mn3 91.2(3) . .
C39 C15 C22 118.6(5) . .
C39 C15 C40 121.8(5) . .
C22 C15 C40 119.5(5) . .
C23 C17 C43 119.8(5) . .
C27 C18 C49 121.0(5) . .
C27 C18 C35 119.9(5) . .
C49 C18 C35 119.0(5) . .
C30 C21 C33 119.8(5) . .
C30 C21 C31 122.2(5) . .
C33 C21 C31 117.9(5) . .
C33 C22 C15 119.0(5) . .
C33 C22 C36 119.6(5) . .
C15 C22 C36 121.3(5) . .
C51 C23 C17 120.4(5) . .
C51 C23 C53 118.8(5) . .
C17 C23 C53 120.8(5) . .
O12 C24 O1 119.6(6) . .
O12 C24 C28 121.8(5) . .
O1 C24 C28 118.6(5) . .
C61 O25 Mn4 126.4(4) . .
C74 C26 C45 119.2(6) . .
C74 C26 C46 121.9(6) . .
C45 C26 C46 118.9(6) . .
C18 C27 C32 119.8(5) . .
C57 C28 C68 121.1(6) . .
C57 C28 C24 119.8(5) . .
C68 C28 C24 118.8(5) . .
O5 C29 O8 123.9(5) . .
O5 C29 C56 119.1(5) . .
O8 C29 C56 116.9(5) . .
C21 C30 C39 119.2(5) . .
O2 C31 O10 125.0(5) . .
O2 C31 C21 119.8(5) . .
O10 C31 C21 115.2(5) . .
C37 C32 C27 117.8(5) . .
C37 C32 C36 122.9(5) . .
C27 C32 C36 119.3(5) . .
C22 C33 C21 120.9(5) . .
C62 C34 C45 120.5(6) . .
C62 C34 C53 121.5(6) . .
C45 C34 C53 117.8(6) . .
O3 C35 O7 124.1(5) . .
O3 C35 C18 117.9(5) . .
O7 C35 C18 118.0(5) . .
O14 C36 C32 120.7(5) . .
O14 C36 C22 121.8(5) . .
C32 C36 C22 117.6(5) . .
C38 C37 C32 123.0(5) . .
C38 C37 C40 118.7(5) . .
C32 C37 C40 118.3(5) . .
C37 C38 C49 117.4(6) . .
C15 C39 C30 122.3(5) . .
O16 C40 C15 120.2(5) . .
O16 C40 C37 119.3(5) . .
C15 C40 C37 120.3(5) . .
C50 C43 C17 119.4(6) . .
C50 C43 C52 121.6(6) . .
C17 C43 C52 118.8(6) . .
C34 C45 C26 118.6(6) . .
O11 C46 O9 123.8(6) . .
O11 C46 C26 119.3(6) . .
O9 C46 C26 116.9(6) . .
C56 C47 C63 118.9(6) . .
C65 C48 C72 119.4(6) . .
C65 C48 C77 120.2(6) . .
C72 C48 C77 120.4(6) . .
C18 C49 C38 121.0(6) . .
C43 C50 C81 124.5(6) . .
C23 C51 C81 120.3(6) . .
C23 C51 C71 121.6(5) . .
C81 C51 C71 118.2(6) . .
O13 C52 O4 119.3(5) . .
O13 C52 C43 124.4(5) . .
O4 C52 C43 116.3(6) . .
O41 C53 C34 123.6(6) . .
O41 C53 C23 117.4(6) . .
C34 C53 C23 119.0(5) . .
C72 C54 C64 119.7(6) . .
C72 C54 C61 123.0(6) . .
C64 C54 C61 117.3(6) . .
C56 C55 C67 123.3(6) . .
C55 C56 C47 118.7(6) . .
C55 C56 C29 119.4(6) . .
C47 C56 C29 121.8(5) . .
C28 C57 C80 118.4(6) . .
C63 C58 C67 118.9(6) . .
C63 C58 C19 121.9(6) . .
C67 C58 C19 119.0(6) . .
O6 C61 O25 128.2(7) . .
O6 C61 C54 114.4(6) . .
O25 C61 C54 117.3(6) . .
C34 C62 C76 119.9(6) . .
C34 C62 C71 120.5(6) . .
C76 C62 C71 119.2(6) . .
C58 C63 C47 121.5(6) . .
C58 C63 C77 120.4(6) . .
C47 C63 C77 118.1(6) . .
C7 C64 C54 119.3(7) . .
C7 C65 C48 119.2(7) . .
C7 C65 C19 120.3(6) . .
C48 C65 C19 120.4(6) . .
C55 C67 C58 118.7(6) . .
C78 C68 C28 120.1(6) . .
O73 C71 C62 119.9(6) . .
O73 C71 C51 121.9(6) . .
C62 C71 C51 118.2(6) . .
C54 C72 C48 119.5(6) . .
C26 C74 C76 122.3(6) . .
C80 C75 C78 120.0(7) . .
C80 C75 C9 120.0(6) . .
C78 C75 C9 120.0(6) . .
C74 C76 C62 119.1(7) . .
O79 C77 C63 122.9(7) . .
O79 C77 C48 118.9(7) . .
C63 C77 C48 118.2(6) . .
C68 C78 C75 119.4(6) . .
C68 C78 C9 120.0(6) . 2_576
C75 C78 C9 120.3(7) . 2_576
C75 C80 C57 121.0(7) . .
C50 C81 C51 115.6(6) . .
C11 O15 Mn4 124.7(6) . .
C4 O18 Mn4 134.5(5) . .
C6 O19 Mn3 158.7(10) . .
C64 C7 C65 122.7(7) . .
O20 C9 C78 120.8(7) . 2_576
O20 C9 C75 119.5(7) . .
C78 C9 C75 119.6(7) 2_576 .
C4 N1 C1 125.6(8) . .
C4 N1 C16 114.5(7) . .
C1 N1 C16 119.9(7) . .
O18 C4 N1 122.6(8) . .
O18 C4 C3 120.4(7) . .
N1 C4 C3 117.0(7) . .
C11 N7 C2 128.4(13) . .
C11 N7 C5 115.6(11) . .
C2 N7 C5 115.9(8) . .
N7 C11 O15 122.4(13) . .
N7 C11 C8 115.8(14) . .
O15 C11 C8 121.7(10) . .
O17 C19 C65 121.4(7) . .
O17 C19 C58 119.8(7) . .
C65 C19 C58 118.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.117(4) 2_475
Mn1 O7 2.117(4) 1_655
Mn1 O5 2.181(4) 1_545
Mn1 O5 2.181(4) 2_585
Mn1 O10 2.317(4) .
Mn1 O10 2.317(4) 2_575
Mn2 O6 2.083(4) .
Mn2 O11 2.152(4) 2_686
Mn2 O1 2.154(4) .
Mn2 O4 2.183(4) .
Mn2 O2 2.186(4) .
Mn2 O8 2.335(4) 2_585
Mn3 O3 2.067(4) 1_655
Mn3 O19 2.110(6) .
Mn3 O8 2.189(4) 2_585
Mn3 O10 2.202(4) .
Mn3 O4 2.269(4) .
Mn3 O13 2.330(4) .
Mn4 O18 2.091(5) .
Mn4 O9 2.103(4) 2_686
Mn4 O15 2.106(5) .
Mn4 O25 2.159(5) .
Mn4 O12 2.238(4) .
Mn4 O1 2.348(4) .
O1 C24 1.290(7) .
O2 C31 1.191(6) .
O3 C35 1.262(7) .
O3 Mn3 2.067(4) 1_455
O4 C52 1.288(7) .
O5 C29 1.228(6) .
O5 Mn1 2.181(4) 1_565
O6 C61 1.255(8) .
O7 C35 1.263(6) .
O7 Mn1 2.117(4) 1_455
O8 C29 1.261(7) .
O8 Mn3 2.189(4) 2_585
O8 Mn2 2.335(4) 2_585
O9 C46 1.258(7) .
O9 Mn4 2.103(4) 2_686
O10 C31 1.299(6) .
O11 C46 1.257(7) .
O11 Mn2 2.152(4) 2_686
O12 C24 1.250(7) .
O13 C52 1.242(7) .
O14 C36 1.229(7) .
C15 C39 1.364(8) .
C15 C22 1.421(8) .
C15 C40 1.441(7) .
O16 C40 1.249(7) .
C17 C23 1.396(8) .
C17 C43 1.398(7) .
C18 C27 1.362(7) .
C18 C49 1.366(8) .
C18 C35 1.492(8) .
C21 C30 1.349(8) .
C21 C33 1.421(8) .
C21 C31 1.512(7) .
C22 C33 1.382(7) .
C22 C36 1.470(7) .
C23 C51 1.386(8) .
C23 C53 1.497(8) .
C24 C28 1.488(9) .
O25 C61 1.260(8) .
C26 C74 1.360(9) .
C26 C45 1.416(8) .
C26 C46 1.486(8) .
C27 C32 1.420(7) .
C28 C57 1.385(9) .
C28 C68 1.400(8) .
C29 C56 1.482(8) .
C30 C39 1.411(7) .
C32 C37 1.385(8) .
C32 C36 1.468(7) .
C34 C62 1.376(9) .
C34 C45 1.399(8) .
C34 C53 1.444(9) .
C37 C38 1.367(8) .
C37 C40 1.505(8) .
C38 C49 1.411(8) .
O41 C53 1.223(7) .
C43 C50 1.320(8) .
C43 C52 1.461(8) .
C47 C56 1.377(8) .
C47 C63 1.435(9) .
C48 C65 1.387(9) .
C48 C72 1.427(9) .
C48 C77 1.500(9) .
C50 C81 1.421(9) .
C51 C81 1.424(8) .
C51 C71 1.475(9) .
C54 C72 1.365(9) .
C54 C64 1.415(9) .
C54 C61 1.505(9) .
C55 C56 1.370(8) .
C55 C67 1.381(9) .
C57 C80 1.400(10) .
C58 C63 1.359(9) .
C58 C67 1.409(9) .
C58 C19 1.475(9) .
C62 C76 1.392(10) .
C62 C71 1.470(9) .
C63 C77 1.465(10) .
C64 C7 1.349(9) .
C65 C7 1.364(10) .
C65 C19 1.467(10) .
C68 C78 1.372(10) .
C71 O73 1.243(8) .
C74 C76 1.375(9) .
C75 C80 1.376(10) .
C75 C78 1.414(9) .
C75 C9 1.475(10) .
C77 O79 1.233(8) .
C78 C9 1.456(10) 2_576
O15 C11 1.335(15) .
O18 C4 1.272(8) .
O19 C6 1.36(2) .
O20 C9 1.251(9) .
C9 C78 1.456(10) 2_576
N1 C4 1.279(10) .
N1 C1 1.449(9) .
N1 C16 1.507(12) .
C3 C4 1.550(11) .
C5 N7 1.607(13) .
N7 C11 1.191(12) .
N7 C2 1.459(12) .
C8 C11 1.524(15) .
O17 C19 1.241(8) .
