#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325675.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_4325675
loop_
_publ_author_name
'Anna M. Kutasi'
'David R. Turner'
'Paul Jensen'
'Boujemaa Moubaraki'
'Stuart R. Batten'
'Keith S. Murray'
_publ_contact_author_address
;School of Chemistry
Monash University
Clayton
VIC 3800
Australia    
;
_publ_contact_author_email       keith.murray@monash.edu
_publ_contact_author_fax         '+61 3 9905 4597'
_publ_contact_author_name        'Keith S. Murray'
_publ_contact_author_phone       '+61 3 9905 4512'
_publ_section_title
;
 Coordination Polymers of Hexacyanotrimethylenecyclopropanediide and Its
 Monoanionic Radical: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6673
_journal_page_last               6684
_journal_paper_doi               10.1021/ic200591u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C84 H84 Mn7 N42 O42'
_chemical_formula_weight         2738.51
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   21.3693(9)
_cell_length_b                   21.3693(9)
_cell_length_c                   69.219(2)
_cell_measurement_temperature    123(2)
_cell_volume                     27373.9(18)
_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      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.2775
_diffrn_reflns_av_sigmaI/netI    0.2815
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            106872
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       blocks
_exptl_crystal_F_000             12537
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2758
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1026P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                5611
_reflns_number_total             14812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200591u_si_001_9.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4325675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.81122(6) 0.66859(5) 0.022290(14) 0.0242(3) Uani 1 1 d .
O100 O 0.8968(3) 0.6405(3) 0.02492(7) 0.0391(14) Uani 1 1 d .
O101 O 0.7961(2) 0.6679(2) 0.05389(6) 0.0273(12) Uani 1 1 d .
O102 O 0.7346(3) 0.7077(3) 0.01874(6) 0.0342(13) Uani 1 1 d .
O103 O 0.8005(3) 0.6524(2) -0.00890(6) 0.0343(13) Uani 1 1 d .
C110 C 0.6558(3) 0.3647(3) 0.02474(7) 0.0132(15) Uani 1 1 d .
C111 C 0.6351(3) 0.4168(3) 0.02450(8) 0.0149(15) Uani 1 1 d .
C112 C 0.6863(4) 0.4903(4) 0.02506(8) 0.0177(16) Uani 1 1 d .
N113 N 0.7300(3) 0.5510(3) 0.02500(8) 0.0281(15) Uani 1 1 d .
C114 C 0.5622(4) 0.3969(4) 0.02312(9) 0.0212(17) Uani 1 1 d .
N115 N 0.5023(3) 0.3797(3) 0.02144(8) 0.0269(15) Uani 1 1 d .
C120 C 1.0053(4) 0.9653(3) 0.02333(7) 0.0127(15) Uani 1 1 d .
C121 C 1.0155(3) 0.9059(3) 0.02331(8) 0.0146(15) Uani 1 1 d .
C122 C 0.9557(4) 0.8370(4) 0.02312(9) 0.0196(16) Uani 1 1 d .
N123 N 0.9027(3) 0.7791(3) 0.02308(8) 0.0281(15) Uani 1 1 d .
C124 C 1.0861(4) 0.9166(4) 0.02551(8) 0.0192(16) Uani 1 1 d .
N125 N 1.1449(3) 0.9296(3) 0.02796(8) 0.0252(14) Uani 1 1 d .
Mn2 Mn 0.66683(5) 0.86197(6) 0.118888(14) 0.0245(3) Uani 1 1 d .
O200 O 0.6530(3) 0.7832(3) 0.09665(6) 0.0368(14) Uani 1 1 d .
O201 O 0.6582(2) 0.7832(3) 0.14047(6) 0.0334(13) Uani 1 1 d .
O202 O 0.6860(3) 0.9395(3) 0.14231(6) 0.0384(14) Uani 1 1 d .
O203 O 0.6893(3) 0.9484(3) 0.09914(7) 0.0405(14) Uani 1 1 d .
C210 C 0.3633(3) 0.7083(3) 0.11827(7) 0.0143(15) Uani 1 1 d .
C211 C 0.4156(4) 0.7821(3) 0.11885(8) 0.0180(16) Uani 1 1 d .
C212 C 0.4899(4) 0.8044(4) 0.11906(9) 0.0212(17) Uani 1 1 d .
N213 N 0.5502(3) 0.8220(3) 0.11918(7) 0.0259(15) Uani 1 1 d .
C214 C 0.3952(4) 0.8350(4) 0.12115(9) 0.0227(17) Uani 1 1 d .
N215 N 0.3784(3) 0.8787(3) 0.12335(8) 0.0318(16) Uani 1 1 d .
C220 C 0.9659(3) 0.9612(3) 0.11966(7) 0.0136(15) Uani 1 1 d .
C221 C 0.9035(4) 0.8920(4) 0.11968(8) 0.0196(16) Uani 1 1 d .
C222 C 0.8347(4) 0.8882(4) 0.11905(9) 0.0222(17) Uani 1 1 d .
N223 N 0.7809(3) 0.8887(3) 0.11835(8) 0.0300(15) Uani 1 1 d .
C224 C 0.9058(4) 0.8272(4) 0.11911(9) 0.0250(17) Uani 1 1 d .
N225 N 0.9093(3) 0.7764(3) 0.11874(8) 0.0345(16) Uani 1 1 d .
Mn3 Mn 0.55403(6) 0.55885(6) 0.068567(14) 0.0234(3) Uani 1 1 d .
O300 O 0.6592(2) 0.6498(3) 0.06161(6) 0.0329(13) Uani 1 1 d .
O301 O 0.5330(3) 0.5383(2) 0.03754(6) 0.0347(13) Uani 1 1 d .
O302 O 0.4490(3) 0.4659(2) 0.07154(6) 0.0297(12) Uani 1 1 d .
O303 O 0.5797(3) 0.5798(3) 0.09945(6) 0.0346(13) Uani 1 1 d .
C310 C 0.3763(3) 0.6829(4) 0.07157(8) 0.0175(16) Uani 1 1 d .
C311 C 0.4513(3) 0.7126(4) 0.07114(8) 0.0186(16) Uani 1 1 d .
C312 C 0.4814(4) 0.6677(4) 0.07109(9) 0.0212(17) Uani 1 1 d .
N313 N 0.5074(3) 0.6311(3) 0.07098(7) 0.0250(14) Uani 1 1 d .
C314 C 0.4975(4) 0.7875(4) 0.06873(9) 0.0224(17) Uani 1 1 d .
N315 N 0.5352(3) 0.8491(4) 0.06628(8) 0.0361(16) Uani 1 1 d .
C320 C 0.6334(3) 0.3397(4) 0.07248(7) 0.0143(15) Uani 1 1 d .
C321 C 0.5755(4) 0.3532(4) 0.07233(9) 0.0226(17) Uani 1 1 d .
C322 C 0.5854(4) 0.4232(4) 0.07171(9) 0.0203(16) Uani 1 1 d .
N323 N 0.5935(3) 0.4807(3) 0.07100(8) 0.0293(15) Uani 1 1 d .
C324 C 0.5035(4) 0.2947(4) 0.07167(9) 0.0237(17) Uani 1 1 d .
N325 N 0.4443(3) 0.2462(4) 0.07089(9) 0.0413(18) Uani 1 1 d .
Mn4 Mn 0.8333 0.6667 0.1667 0.0268(4) Uani 1 2 d S
O400 O 0.9006(2) 0.6684(2) 0.14196(6) 0.0273(12) Uani 1 1 d .
O401 O 0.7584(3) 0.6819(3) 0.14713(7) 0.0387(14) Uani 1 1 d .
C410 C 1.0091(4) 0.9681(3) 0.16595(7) 0.0135(15) Uani 1 1 d .
C411 C 1.0221(4) 0.9099(4) 0.16586(8) 0.0175(16) Uani 1 1 d .
C412 C 0.9626(4) 0.8383(4) 0.16686(9) 0.0214(17) Uani 1 1 d .
N413 N 0.9123(3) 0.7816(3) 0.16785(8) 0.0267(15) Uani 1 1 d .
C414 C 1.0924(4) 0.9210(4) 0.16683(9) 0.0212(17) Uani 1 1 d .
N415 N 1.1498(3) 0.9290(3) 0.16737(8) 0.0319(16) Uani 1 1 d .
C500 C 1.0245(4) 0.9822(4) 0.07189(7) 0.0178(16) Uani 1 1 d .
C501 C 1.0704(4) 0.9527(4) 0.07173(8) 0.0175(16) Uani 1 1 d .
C502 C 1.0433(4) 0.8778(4) 0.06988(9) 0.0224(17) Uani 1 1 d .
N503 N 1.0249(3) 0.8174(3) 0.06795(8) 0.0317(16) Uani 1 1 d .
C504 C 1.1472(4) 0.9998(4) 0.07307(9) 0.0189(16) Uani 1 1 d .
N505 N 1.2080(3) 1.0381(3) 0.07465(8) 0.0271(15) Uani 1 1 d .
C600 C 0.6249(3) 0.3036(4) 0.11911(8) 0.0198(16) Uani 1 1 d .
C601 C 0.5504(4) 0.2519(4) 0.11914(9) 0.0257(18) Uani 1 1 d .
C602 C 0.5269(4) 0.1784(4) 0.12065(9) 0.0258(18) Uani 1 1 d .
N603 N 0.5058(3) 0.1179(3) 0.12238(8) 0.0330(16) Uani 1 1 d .
C604 C 0.4996(4) 0.2760(4) 0.11932(9) 0.0252(18) Uani 1 1 d .
N605 N 0.4579(3) 0.2944(3) 0.11923(8) 0.0340(16) Uani 1 1 d .
C700 C 0.6381(4) 0.3466(4) -0.02393(8) 0.0183(15) Uani 1 1 d .
C701 C 0.5875(4) 0.3702(3) -0.02405(9) 0.0193(16) Uani 1 1 d .
C702 C 0.5135(4) 0.3194(4) -0.02522(9) 0.0230(17) Uani 1 1 d .
N703 N 0.4531(3) 0.2758(3) -0.02649(8) 0.0285(15) Uani 1 1 d .
C704 C 0.6079(4) 0.4441(4) -0.02187(9) 0.0265(18) Uani 1 1 d .
N705 N 0.6220(3) 0.5034(3) -0.01969(8) 0.0301(16) Uani 1 1 d .
C800 C 0.3757(5) 0.6931(12) 0.1657(2) 0.010(3) Uiso 0.50 1 d P
C801 C 0.4516(7) 0.7423(7) 0.16561(16) 0.015(3) Uani 0.50 1 d P
C802 C 0.5036(11) 0.7189(9) 0.1665(2) 0.019(4) Uani 0.50 1 d P
N803 N 0.5444(4) 0.7056(4) 0.16817(9) 0.0393(18) Uani 1 1 d .
C804 C 0.4760(10) 0.8177(9) 0.1650(2) 0.020(4) Uani 0.50 1 d P
O1 O 0.6636(2) 0.7788(2) 0.05507(6) 0.0280(12) Uani 1 1 d .
O2 O 0.6032(2) 0.9996(2) -0.00389(6) 0.0302(12) Uani 1 1 d .
O3 O 0.6004(3) 0.5961(3) 0.15104(6) 0.0349(13) Uani 1 1 d .
O4 O 0.7264(3) 0.7039(3) 0.10647(6) 0.0429(14) Uani 1 1 d .
O5 O 0.6818(3) 0.9569(3) 0.03931(7) 0.0425(14) Uani 1 1 d .
O6 O 0.6207(3) 1.0267(3) 0.10242(7) 0.0415(14) Uani 1 1 d .
O7 O 0.4403(4) 0.4440(4) 0.13672(8) 0.087(2) 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
O103 Mn1 N123 99.33(19) . .
O103 Mn1 O102 84.84(18) . .
N123 Mn1 O102 91.5(2) . .
O103 Mn1 O100 94.27(18) . .
N123 Mn1 O100 82.9(2) . .
O102 Mn1 O100 174.11(19) . .
O103 Mn1 O101 167.31(18) . .
N123 Mn1 O101 91.78(18) . .
O102 Mn1 O101 88.77(17) . .
O100 Mn1 O101 93.18(17) . .
O103 Mn1 N113 86.80(18) . .
N123 Mn1 N113 169.6(2) . .
O102 Mn1 N113 97.4(2) . .
O100 Mn1 N113 88.31(19) . .
O101 Mn1 N113 83.16(18) . .
C111 C110 C110 148.3(8) . 2_655
C111 C110 C110 151.7(8) . 3_665
C110 C110 C110 60.000(1) 2_655 3_665
C110 C111 C112 121.2(6) . .
C110 C111 C114 120.7(6) . .
C112 C111 C114 118.0(6) . .
N113 C112 C111 177.7(8) . .
C112 N113 Mn1 175.1(5) . .
N115 C114 C111 177.9(8) . .
C121 C120 C120 150.7(8) . 3_675
C121 C120 C120 149.3(8) . 2_765
C120 C120 C120 60.000(2) 3_675 2_765
C122 C121 C120 119.1(6) . .
C122 C121 C124 121.1(6) . .
C120 C121 C124 119.5(6) . .
N123 C122 C121 177.5(8) . .
C122 N123 Mn1 175.0(6) . .
N125 C124 C121 175.5(8) . .
O203 Mn2 O201 172.50(19) . .
O203 Mn2 O200 95.69(18) . .
O201 Mn2 O200 87.80(18) . .
O203 Mn2 N213 93.6(2) . .
O201 Mn2 N213 93.0(2) . .
O200 Mn2 N213 90.9(2) . .
O203 Mn2 O202 86.83(18) . .
O201 Mn2 O202 89.34(17) . .
O200 Mn2 O202 176.05(19) . .
N213 Mn2 O202 91.9(2) . .
O203 Mn2 N223 91.3(2) . .
O201 Mn2 N223 82.4(2) . .
O200 Mn2 N223 83.9(2) . .
N213 Mn2 N223 173.2(2) . .
O202 Mn2 N223 93.0(2) . .
C210 C210 C210 60.000(2) 2_665 3_565
C210 C210 C211 149.3(8) 2_665 .
C210 C210 C211 150.6(8) 3_565 .
C210 C211 C212 120.6(6) . .
C210 C211 C214 120.8(6) . .
C212 C211 C214 118.4(6) . .
N213 C212 C211 179.5(9) . .
C212 N213 Mn2 176.7(6) . .
N215 C214 C211 178.9(7) . .
C220 C220 C220 60.000(3) 3_675 2_765
C220 C220 C221 148.9(8) 3_675 .
C220 C220 C221 151.1(8) 2_765 .
C224 C221 C220 123.4(6) . .
C224 C221 C222 118.9(6) . .
C220 C221 C222 117.7(6) . .
N223 C222 C221 176.7(8) . .
C222 N223 Mn2 166.2(6) . .
N225 C224 C221 178.4(9) . .
O302 Mn3 O300 172.59(17) . .
O302 Mn3 O301 83.85(17) . .
O300 Mn3 O301 88.80(17) . .
O302 Mn3 O303 97.73(18) . .
O300 Mn3 O303 89.58(18) . .
O301 Mn3 O303 177.54(18) . .
O302 Mn3 N323 84.9(2) . .
O300 Mn3 N323 94.4(2) . .
O301 Mn3 N323 92.32(19) . .
O303 Mn3 N323 85.96(19) . .
O302 Mn3 N313 90.6(2) . .
O300 Mn3 N313 91.0(2) . .
O301 Mn3 N313 95.41(18) . .
O303 Mn3 N313 86.47(18) . .
N323 Mn3 N313 170.6(2) . .
C310 C310 C310 60.000(2) 2_665 3_565
C310 C310 C311 148.8(9) 2_665 .
C310 C310 C311 151.1(9) 3_565 .
C312 C311 C310 120.3(6) . .
C312 C311 C314 118.6(6) . .
C310 C311 C314 120.8(6) . .
N313 C312 C311 179.0(9) . .
C312 N313 Mn3 175.8(5) . .
N315 C314 C311 178.4(7) . .
C320 C320 C320 60.000(1) 3_665 2_655
C320 C320 C321 148.4(9) 3_665 .
C320 C320 C321 151.6(9) 2_655 .
C322 C321 C320 122.8(6) . .
C322 C321 C324 117.2(6) . .
C320 C321 C324 119.9(7) . .
N323 C322 C321 179.3(8) . .
C322 N323 Mn3 153.2(6) . .
N325 C324 C321 179.1(8) . .
N413 Mn4 N413 179.995(1) . 13_665
N413 Mn4 O400 96.84(18) . 13_665
N413 Mn4 O400 83.15(19) 13_665 13_665
N413 Mn4 O400 83.16(19) . .
N413 Mn4 O400 96.85(18) 13_665 .
O400 Mn4 O400 179.998(1) 13_665 .
N413 Mn4 O401 86.22(19) . 13_665
N413 Mn4 O401 93.78(19) 13_665 13_665
O400 Mn4 O401 92.08(16) 13_665 13_665
O400 Mn4 O401 87.92(16) . 13_665
N413 Mn4 O401 93.78(19) . .
N413 Mn4 O401 86.23(19) 13_665 .
O400 Mn4 O401 87.91(16) 13_665 .
O400 Mn4 O401 92.09(16) . .
O401 Mn4 O401 179.995(1) 13_665 .
C410 C410 C410 60.000(1) 2_765 3_675
C410 C410 C411 152.3(8) 2_765 .
C410 C410 C411 147.7(8) 3_675 .
C414 C411 C410 121.3(6) . .
C414 C411 C412 119.1(6) . .
C410 C411 C412 119.2(6) . .
N413 C412 C411 176.7(8) . .
C412 N413 Mn4 166.8(6) . .
N415 C414 C411 178.6(8) . .
C500 C500 C500 60.000(1) 3_675 2_765
C500 C500 C501 151.9(9) 3_675 .
C500 C500 C501 148.1(9) 2_765 .
C500 C501 C502 121.8(6) . .
C500 C501 C504 119.6(6) . .
C502 C501 C504 118.6(6) . .
N503 C502 C501 176.1(8) . .
N505 C504 C501 177.9(7) . .
C600 C600 C600 60.000(2) 3_665 2_655
C600 C600 C601 148.9(9) 3_665 .
C600 C600 C601 151.1(9) 2_655 .
C602 C601 C600 120.8(7) . .
C602 C601 C604 120.0(7) . .
C600 C601 C604 119.0(7) . .
N603 C602 C601 177.5(9) . .
N605 C604 C601 178.7(9) . .
C700 C700 C700 60.000(1) 2_655 3_665
C700 C700 C701 150.1(9) 2_655 .
C700 C700 C701 149.9(9) 3_665 .
C700 C701 C702 119.7(6) . .
C700 C701 C704 122.4(6) . .
C702 C701 C704 117.8(6) . .
N703 C702 C701 177.4(8) . .
N705 C704 C701 177.3(8) . .
C800 C800 C800 117.3(12) 14_455 15
C800 C800 C800 89.995(11) 14_455 2_665
C800 C800 C800 31.4(6) 15 2_665
C800 C800 C800 31.4(6) 14_455 3_565
C800 C800 C800 90.001(16) 15 3_565
C800 C800 C800 60.000(7) 2_665 3_565
C800 C800 C801 121(3) 14_455 .
C800 C800 C801 118(3) 15 .
C800 C800 C801 148(3) 2_665 .
C800 C800 C801 152(3) 3_565 .
C800 C800 C800 59.64(17) 14_455 13_565
C800 C800 C800 59.64(17) 15 13_565
C800 C800 C800 30.35(16) 2_665 13_565
C800 C800 C800 30.36(16) 3_565 13_565
C801 C800 C800 175(2) . 13_565
C800 C800 C801 41(2) 14_455 14_455
C800 C800 C801 156(2) 15 14_455
C800 C800 C801 130(2) 2_665 14_455
C800 C800 C801 71(2) 3_565 14_455
C801 C800 C801 81.1(10) . 14_455
C800 C800 C801 100(2) 13_565 14_455
C800 C800 C801 154(2) 14_455 15
C800 C800 C801 38(2) 15 15
C800 C800 C801 68(2) 2_665 15
C800 C800 C801 128(2) 3_565 15
C801 C800 C801 80.2(10) . 15
C800 C800 C801 98(2) 13_565 15
C801 C800 C801 159.5(7) 14_455 15
C800 C801 C804 118.2(16) . .
C800 C801 C802 122.6(16) . .
C804 C801 C802 119.1(11) . .
C800 C801 C804 99.0(14) . 14_455
C804 C801 C804 142.6(12) . 14_455
C802 C801 C804 23.8(8) . 14_455
C800 C801 C800 21.4(10) . 15
C804 C801 C800 97.2(10) . 15
C802 C801 C800 143.2(11) . 15
C804 C801 C800 119.4(8) 14_455 15
C800 C801 C800 20.5(10) . 14_455
C804 C801 C800 138.3(11) . 14_455
C802 C801 C800 102.3(10) . 14_455
C804 C801 C800 78.6(7) 14_455 14_455
C800 C801 C800 41.1(6) 15 14_455
C800 C801 C802 99.5(14) . 15
C804 C801 C802 19.1(10) . 15
C802 C801 C802 137.5(12) . 15
C804 C801 C802 159.7(10) 14_455 15
C800 C801 C802 78.3(7) 15 15
C800 C801 C802 119.4(8) 14_455 15
C804 C802 N803 71.4(19) 14_455 .
C804 C802 C801 112(3) 14_455 .
N803 C802 C801 174.5(18) . .
C804 C802 C801 34.5(19) 14_455 14_455
N803 C802 C801 105.8(13) . 14_455
C801 C802 C801 77.9(12) . 14_455
C802 N803 C804 44.7(10) . 14_455
C802 C804 N803 63.8(19) 15 15
C802 C804 C801 126(3) 15 .
N803 C804 C801 169(2) 15 .
C802 C804 C801 44(2) 15 15
N803 C804 C801 108.0(15) 15 15
C801 C804 C801 82.6(12) . 15
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O103 2.180(4) .
Mn1 N123 2.188(6) .
Mn1 O102 2.194(5) .
Mn1 O100 2.200(5) .
Mn1 O101 2.210(4) .
Mn1 N113 2.236(6) .
C110 C111 1.389(8) .
C110 C110 1.404(10) 2_655
C110 C110 1.404(10) 3_665
C111 C112 1.396(9) .
C111 C114 1.399(9) .
C112 N113 1.159(8) .
C114 N115 1.148(8) .
C120 C121 1.392(8) .
C120 C120 1.393(10) 3_675
C120 C120 1.393(10) 2_765
C121 C122 1.385(9) .
C121 C124 1.415(9) .
C122 N123 1.188(8) .
C124 N125 1.157(8) .
Mn2 O203 2.149(5) .
Mn2 O201 2.188(5) .
Mn2 O200 2.189(5) .
Mn2 N213 2.193(6) .
Mn2 O202 2.204(5) .
Mn2 N223 2.209(6) .
C210 C210 1.377(10) 2_665
C210 C210 1.377(10) 3_565
C210 C211 1.404(8) .
C211 C212 1.411(9) .
C211 C214 1.411(10) .
C212 N213 1.149(8) .
C214 N215 1.164(8) .
C220 C220 1.357(10) 3_675
C220 C220 1.357(10) 2_765
C220 C221 1.412(8) .
C221 C224 1.410(10) .
C221 C222 1.431(10) .
C222 N223 1.155(8) .
C224 N225 1.125(8) .
Mn3 O302 2.137(5) .
Mn3 O300 2.166(5) .
Mn3 O301 2.193(4) .
Mn3 O303 2.197(4) .
Mn3 N323 2.223(6) .
Mn3 N313 2.224(6) .
C310 C310 1.390(10) 2_665
C310 C310 1.390(10) 3_565
C310 C311 1.399(8) .
C311 C312 1.396(9) .
C311 C314 1.409(10) .
C312 N313 1.165(8) .
C314 N315 1.161(8) .
C320 C320 1.366(10) 3_665
C320 C320 1.366(10) 2_655
C320 C321 1.403(8) .
C321 C322 1.402(9) .
C321 C324 1.419(9) .
C322 N323 1.152(8) .
C324 N325 1.168(8) .
Mn4 N413 2.177(6) .
Mn4 N413 2.177(6) 13_665
Mn4 O400 2.222(4) 13_665
Mn4 O400 2.222(4) .
Mn4 O401 2.240(5) 13_665
Mn4 O401 2.240(5) .
C410 C410 1.380(10) 2_765
C410 C410 1.380(10) 3_675
C410 C411 1.403(8) .
C411 C414 1.401(10) .
C411 C412 1.420(10) .
C412 N413 1.152(8) .
C414 N415 1.152(8) .
C500 C500 1.362(11) 3_675
C500 C500 1.362(11) 2_765
C500 C501 1.407(8) .
C501 C502 1.409(9) .
C501 C504 1.435(9) .
C502 N503 1.153(8) .
C504 N505 1.143(8) .
C600 C600 1.377(11) 3_665
C600 C600 1.377(11) 2_655
C600 C601 1.414(9) .
C601 C602 1.394(10) .
C601 C604 1.415(10) .
C602 N603 1.141(8) .
C604 N605 1.140(8) .
C700 C700 1.370(11) 2_655
C700 C700 1.370(11) 3_665
C700 C701 1.403(8) .
C701 C702 1.404(9) .
C701 C704 1.421(10) .
C702 N703 1.157(8) .
C704 N705 1.156(8) .
C800 C800 0.802(10) 14_455
C800 C800 0.803(10) 15
C800 C800 1.370(16) 2_665
C800 C800 1.370(16) 3_565
C800 C801 1.426(15) .
C800 C800 1.588(18) 13_565
C800 C801 1.94(3) 14_455
C800 C801 1.96(3) 15
C801 C804 1.426(19) .
C801 C802 1.43(2) .
C801 C804 1.90(2) 14_455
C801 C800 1.94(3) 15
C801 C800 1.96(3) 14_455
C801 C802 2.03(2) 15
C802 C804 0.825(18) 14_455
C802 N803 1.052(17) .
C802 C801 2.03(2) 14_455
N803 C804 1.111(16) 14_455
C804 C802 0.825(18) 15
C804 N803 1.111(16) 15
C804 C801 1.90(2) 15
