#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316358.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_4316358
loop_
_publ_author_name
'Iurii L. Malaestean'
'Victor Ch. Kravtsov'
'Manfred Speldrich'
'Galina Dulcevscaia'
'Yurii A. Simonov'
'Janusz Lipkowski'
'Arkady Ellern'
'Svetlana G. Baca'
'Paul Kögerler'
_publ_section_title
;
 One-Dimensional Coordination Polymers from Hexanuclear Manganese
 Carboxylate Clusters Featuring a {MnII4MnIII2(μ4-O)2} Core and Spacer
 Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7764
_journal_page_last               7772
_journal_paper_doi               10.1021/ic100541m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C52 H86 Mn6 N6 O24'
_chemical_formula_weight         1508.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.782(3)
_cell_length_b                   18.782(3)
_cell_length_c                   41.025(10)
_cell_measurement_temperature    173(2)
_cell_volume                     14472(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37069
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0696
_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)+(0.1640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                2155
_reflns_number_total             3790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100541m_si_001_2.cif
_cod_data_source_block           53a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4316358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.49493(8) 0.34574(7) 0.05382(4) 0.0719(6) Uani 1 1 d . . .
Mn2 Mn 0.54786(9) 0.16269(8) 0.17029(4) 0.0856(6) Uani 1 1 d . . .
Mn3 Mn 0.57189(7) 0.27108(7) 0.11257(4) 0.0719(6) Uani 1 1 d . . .
N1 N 0.5003(5) 0.4486(4) 0.02363(19) 0.077(2) Uani 1 1 d . . .
C1 C 0.4400(6) 0.4736(5) 0.0116(2) 0.075(3) Uani 1 1 d . . .
H1 H 0.3961 0.4561 0.0197 0.090 Uiso 1 1 calc R . .
C2 C 0.5603(5) 0.4757(5) 0.0125(3) 0.081(3) Uani 1 1 d . . .
H2 H 0.6044 0.4600 0.0213 0.097 Uiso 1 1 calc R . .
N2 N 0.6122(6) 0.0734(5) 0.1965(2) 0.101(3) Uani 1 1 d DU . .
N3 N 0.6890(8) -0.0274(7) 0.2311(3) 0.165(6) Uani 1 1 d DU . .
C3 C 0.6761(8) 0.0830(7) 0.2062(3) 0.133(5) Uani 1 1 d DU . .
H3 H 0.6982 0.1271 0.2012 0.160 Uiso 1 1 calc R . .
C4 C 0.7148(9) 0.0334(7) 0.2234(4) 0.154(6) Uani 1 1 d DU . .
H4 H 0.7621 0.0447 0.2297 0.185 Uiso 1 1 calc R . .
C5 C 0.6231(10) -0.0373(8) 0.2225(4) 0.180(7) Uani 1 1 d DU . .
H5 H 0.5995 -0.0793 0.2296 0.216 Uiso 1 1 calc R . .
C6 C 0.5855(8) 0.0118(7) 0.2032(3) 0.142(5) Uani 1 1 d DU . .
H6 H 0.5399 -0.0005 0.1949 0.170 Uiso 1 1 calc R . .
O1 O 0.4644(4) 0.2984(4) 0.00950(18) 0.093(2) Uani 1 1 d D A .
C7 C 0.5000 0.2500 -0.0047(3) 0.106(6) Uani 1 2 d SD . .
C8 C 0.5269(12) 0.2523(12) -0.0404(4) 0.135(10) Uani 0.50 1 d PDU A -1
H8 H 0.5764 0.2334 -0.0429 0.162 Uiso 0.50 1 calc PR A -1
C9 C 0.520(2) 0.3311(12) -0.0504(5) 0.170(10) Uani 0.50 1 d PDU A -1
H9A H 0.5503 0.3370 -0.0697 0.256 Uiso 0.50 1 d PR A -1
H9B H 0.5316 0.3680 -0.0343 0.256 Uiso 0.50 1 d PR A -1
H9C H 0.4700 0.3355 -0.0567 0.256 Uiso 0.50 1 d PR A -1
C10 C 0.4723(19) 0.2107(13) -0.0601(5) 0.170(10) Uani 0.50 1 d PDU A -1
H10A H 0.4270 0.2210 -0.0492 0.256 Uiso 0.50 1 d PR A -1
H10B H 0.4866 0.1615 -0.0554 0.256 Uiso 0.50 1 d PR A -1
H10C H 0.4667 0.2166 -0.0837 0.256 Uiso 0.50 1 d PR A -1
O2 O 0.6051(4) 0.3383(4) 0.03944(18) 0.085(2) Uani 1 1 d . . .
O3 O 0.6497(3) 0.2758(4) 0.08132(19) 0.0814(19) Uani 1 1 d . . .
C11 C 0.6520(6) 0.3064(6) 0.0532(3) 0.092(4) Uani 1 1 d D B .
C12 C 0.7254(5) 0.2990(6) 0.0381(3) 0.125(5) Uani 1 1 d DU . .
H12A H 0.7385 0.2478 0.0371 0.250 Uiso 0.50 1 calc PR B 1
H12B H 0.7607 0.3260 0.0511 0.250 Uiso 0.50 1 calc PR B 2
C13 C 0.7243(7) 0.3294(9) 0.0026(3) 0.186(7) Uani 1 1 d DU C .
H13A H 0.6978 0.2969 -0.0116 0.279 Uiso 1 1 calc R . .
H13B H 0.7732 0.3343 -0.0054 0.279 Uiso 1 1 calc R . .
H13C H 0.7011 0.3762 0.0027 0.279 Uiso 1 1 calc R . .
C14 C 0.7806(9) 0.3404(12) 0.0590(5) 0.149(11) Uani 0.50 1 d PD C 1
H14A H 0.7599 0.3857 0.0661 0.223 Uiso 0.50 1 calc PR C 1
H14B H 0.8234 0.3497 0.0460 0.223 Uiso 0.50 1 calc PR C 1
H14C H 0.7934 0.3120 0.0782 0.223 Uiso 0.50 1 calc PR C 1
C14A C 0.7467(12) 0.2198(9) 0.0357(6) 0.221(19) Uani 0.50 1 d PDU C 2
H14D H 0.7678 0.2045 0.0564 0.331 Uiso 0.50 1 d PR C 2
H14E H 0.7816 0.2140 0.0181 0.331 Uiso 0.50 1 d PR C 2
H14F H 0.7046 0.1906 0.0310 0.331 Uiso 0.50 1 d PR C 2
O4 O 0.3956(3) 0.3833(3) 0.07104(18) 0.0835(19) Uani 1 1 d . . .
O5 O 0.3908(3) 0.3403(3) 0.12201(16) 0.0780(18) Uani 1 1 d . . .
C15 C 0.3723(5) 0.3825(5) 0.0998(3) 0.086(3) Uani 1 1 d D . .
C16 C 0.3130(8) 0.4336(8) 0.1081(3) 0.157(7) Uani 1 1 d DU . .
H16 H 0.3295 0.4615 0.1274 0.189 Uiso 1 1 calc R . .
C17 C 0.2986(9) 0.4861(9) 0.0817(4) 0.227(11) Uani 1 1 d D . .
H17A H 0.3420 0.5134 0.0773 0.340 Uiso 1 1 d R . .
H17B H 0.2606 0.5186 0.0886 0.340 Uiso 1 1 d R . .
H17C H 0.2839 0.4608 0.0620 0.340 Uiso 1 1 d R . .
C18 C 0.2485(8) 0.3940(11) 0.1186(6) 0.301(16) Uani 1 1 d D . .
H18A H 0.2111 0.4278 0.1247 0.422 Uiso 1 1 d R . .
H18B H 0.2602 0.3639 0.1373 0.422 Uiso 1 1 d R . .
H18C H 0.2316 0.3641 0.1006 0.422 Uiso 1 1 d R . .
O6 O 0.4990(5) 0.1901(4) 0.21413(19) 0.112(3) Uani 1 1 d . . .
C19 C 0.5000 0.2500 0.2278(3) 0.110(6) Uani 1 2 d SD . .
C20 C 0.5000 0.2500 0.2652(4) 0.183(13) Uani 1 2 d SD . .
C21 C 0.4567(12) 0.3076(10) 0.2782(4) 0.177(9) Uani 0.80 1 d PD C 1
H21A H 0.4396 0.2947 0.3000 0.266 Uiso 0.80 1 calc PR C 1
H21B H 0.4159 0.3159 0.2638 0.266 Uiso 0.80 1 calc PR C 1
H21C H 0.4854 0.3511 0.2796 0.266 Uiso 0.80 1 calc PR C 1
C21A C 0.5779(11) 0.260(4) 0.2759(9) 0.21(5) Uiso 0.20 1 d PD C 2
H21D H 0.5898 0.3107 0.2763 0.308 Uiso 0.20 1 d PR C 2
H21E H 0.6092 0.2353 0.2605 0.308 Uiso 0.20 1 d PR C 2
H21F H 0.5844 0.2397 0.2977 0.308 Uiso 0.20 1 d PR C 2
O7 O 0.6361(5) 0.2276(4) 0.18501(19) 0.102(2) Uani 1 1 d . . .
O8 O 0.6379(4) 0.3089(3) 0.1446(2) 0.090(2) Uani 1 1 d . . .
C22 C 0.6565(6) 0.2837(7) 0.1728(3) 0.095(4) Uani 1 1 d D D .
C23 C 0.7103(8) 0.3362(7) 0.1882(3) 0.137(5) Uani 1 1 d D . .
C24 C 0.6687(10) 0.3975(7) 0.2032(4) 0.129(7) Uani 0.69 1 d PD D 1
H24A H 0.7021 0.4323 0.2124 0.193 Uiso 0.69 1 d PR D 1
H24B H 0.6376 0.3796 0.2205 0.193 Uiso 0.69 1 d PR D 1
H24C H 0.6399 0.4203 0.1863 0.193 Uiso 0.69 1 d PR D 1
C25 C 0.7565(14) 0.2982(12) 0.2115(7) 0.240(16) Uani 0.69 1 d PDU D 1
H25A H 0.7991 0.2788 0.2009 0.360 Uiso 0.69 1 d PR D 1
H25B H 0.7281 0.2591 0.2205 0.360 Uiso 0.69 1 d PR D 1
H25C H 0.7708 0.3305 0.2291 0.360 Uiso 0.69 1 d PR D 1
C24A C 0.708(3) 0.327(4) 0.2250(5) 0.26(4) Uani 0.31 1 d PDU D 2
H24D H 0.7398 0.2881 0.2309 0.395 Uiso 0.31 1 d PR D 2
H24E H 0.6593 0.3159 0.2319 0.395 Uiso 0.31 1 d PR D 2
H24F H 0.7237 0.3710 0.2359 0.395 Uiso 0.31 1 d PR D 2
C25A C 0.7816(11) 0.328(2) 0.1739(9) 0.144(17) Uani 0.31 1 d PDU D 2
H25D H 0.8152 0.3595 0.1853 0.216 Uiso 0.31 1 calc PR D 2
H25E H 0.7800 0.3412 0.1508 0.216 Uiso 0.31 1 calc PR D 2
H25F H 0.7973 0.2786 0.1760 0.216 Uiso 0.31 1 calc PR D 2
O9 O 0.4874(4) 0.0762(4) 0.1514(2) 0.096(2) Uani 1 1 d . . .
O10 O 0.4571(3) 0.1152(3) 0.10232(16) 0.0757(18) Uani 1 1 d . . .
C26 C 0.4670(6) 0.0659(6) 0.1229(3) 0.085(3) Uani 1 1 d . . .
C27 C 0.4507(10) -0.0093(6) 0.1109(3) 0.140(6) Uani 1 1 d . . .
H27 H 0.4810 -0.0145 0.0910 0.168 Uiso 1 1 calc R . .
C28 C 0.3743(9) -0.0120(9) 0.0978(4) 0.192(9) Uani 1 1 d . . .
H28A H 0.3642 -0.0599 0.0895 0.289 Uiso 1 1 calc R . .
H28B H 0.3689 0.0227 0.0801 0.289 Uiso 1 1 calc R . .
H28C H 0.3409 -0.0006 0.1154 0.289 Uiso 1 1 calc R . .
C29 C 0.4780(15) -0.0639(8) 0.1331(4) 0.262(14) Uani 1 1 d . . .
H29A H 0.5252 -0.0499 0.1410 0.394 Uiso 1 1 calc R . .
H29B H 0.4814 -0.1095 0.1216 0.394 Uiso 1 1 calc R . .
H29C H 0.4455 -0.0690 0.1517 0.394 Uiso 1 1 calc R . .
O11 O 0.5000 0.2500 0.08184(18) 0.065(2) Uani 1 2 d S . .
O12 O 0.5000 0.2500 0.14295(19) 0.077(3) Uani 1 2 d S . .
O1W O 0.825(3) 0.274(3) 0.1185(15) 0.18(2) Uiso 0.19 1 d P . .
O2W O 0.952(3) 0.263(5) 0.1221(17) 0.14(2) Uiso 0.15 1 d P . .
O3W O 0.873(4) 0.373(3) 0.0797(15) 0.19(2) Uiso 0.19 1 d P E 2
O4W O 0.819(4) 0.327(4) 0.0976(18) 0.19(3) Uiso 0.18 1 d P E 2
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
O1 Mn1 O4 100.9(3) . . ?
O1 Mn1 O11 97.0(2) . . ?
O4 Mn1 O11 98.1(2) . . ?
O1 Mn1 O2 89.9(3) . . ?
O4 Mn1 O2 163.6(3) . . ?
O11 Mn1 O2 92.9(2) . . ?
O1 Mn1 N1 84.3(3) . . ?
O4 Mn1 N1 86.5(3) . . ?
O11 Mn1 N1 174.9(3) . . ?
O2 Mn1 N1 82.2(3) . . ?
O1 Mn1 O10 171.0(3) . 6_554 ?
O4 Mn1 O10 87.2(3) . 6_554 ?
O11 Mn1 O10 77.7(2) . 6_554 ?
O2 Mn1 O10 83.2(3) . 6_554 ?
N1 Mn1 O10 100.4(2) . 6_554 ?
O1 Mn1 Mn3 126.9(2) . . ?
O4 Mn1 Mn3 107.4(2) . . ?
O11 Mn1 Mn3 35.98(12) . . ?
O2 Mn1 Mn3 74.9(2) . . ?
N1 Mn1 Mn3 140.3(2) . . ?
O10 Mn1 Mn3 45.55(16) 6_554 . ?
O6 Mn2 O9 105.5(3) . . ?
O6 Mn2 O7 87.5(3) . . ?
O9 Mn2 O7 161.6(3) . . ?
O6 Mn2 O12 94.4(3) . . ?
O9 Mn2 O12 99.6(2) . . ?
O7 Mn2 O12 92.0(2) . . ?
O6 Mn2 O5 166.8(3) . 6_554 ?
O9 Mn2 O5 86.2(3) . 6_554 ?
O7 Mn2 O5 82.5(3) . 6_554 ?
O12 Mn2 O5 77.4(2) . 6_554 ?
O6 Mn2 N2 90.5(3) . . ?
O9 Mn2 N2 84.0(3) . . ?
O7 Mn2 N2 83.0(3) . . ?
O12 Mn2 N2 172.9(3) . . ?
O5 Mn2 N2 96.9(3) 6_554 . ?
O6 Mn2 Mn3 123.5(2) . . ?
O9 Mn2 Mn3 107.2(2) . . ?
O7 Mn2 Mn3 74.6(2) . . ?
O12 Mn2 Mn3 35.68(12) . . ?
O5 Mn2 Mn3 45.22(16) 6_554 . ?
N2 Mn2 Mn3 137.4(3) . . ?
O12 Mn3 O11 83.4(3) . . ?
O12 Mn3 O8 95.0(3) . . ?
O11 Mn3 O8 170.0(2) . . ?
O12 Mn3 O3 170.3(2) . . ?
O11 Mn3 O3 96.1(3) . . ?
O8 Mn3 O3 87.1(3) . . ?
O12 Mn3 O5 85.04(18) . 6_554 ?
O11 Mn3 O5 98.24(17) . 6_554 ?
O8 Mn3 O5 91.4(3) . 6_554 ?
O3 Mn3 O5 85.5(3) . 6_554 ?
O12 Mn3 O10 98.66(16) . 6_554 ?
O11 Mn3 O10 84.33(18) . 6_554 ?
O8 Mn3 O10 86.2(3) . 6_554 ?
O3 Mn3 O10 90.9(3) . 6_554 ?
O5 Mn3 O10 175.7(2) 6_554 6_554 ?
O12 Mn3 Mn3 41.54(18) . 6_554 ?
O11 Mn3 Mn3 41.86(17) . 6_554 ?
O8 Mn3 Mn3 135.7(2) . 6_554 ?
O3 Mn3 Mn3 137.18(19) . 6_554 ?
O5 Mn3 Mn3 92.15(17) 6_554 6_554 ?
O10 Mn3 Mn3 92.02(17) 6_554 6_554 ?
O12 Mn3 Mn1 105.80(16) . . ?
O11 Mn3 Mn1 41.63(10) . . ?
O8 Mn3 Mn1 130.5(2) . . ?
O3 Mn3 Mn1 79.6(2) . . ?
O5 Mn3 Mn1 133.92(18) 6_554 . ?
O10 Mn3 Mn1 47.13(18) 6_554 . ?
Mn3 Mn3 Mn1 71.58(5) 6_554 . ?
O12 Mn3 Mn2 42.58(10) . . ?
O11 Mn3 Mn2 105.27(15) . . ?
O8 Mn3 Mn2 79.6(2) . . ?
O3 Mn3 Mn2 129.1(2) . . ?
O5 Mn3 Mn2 46.57(18) 6_554 . ?
O10 Mn3 Mn2 136.06(17) 6_554 . ?
Mn3 Mn3 Mn2 71.41(5) 6_554 . ?
Mn1 Mn3 Mn2 142.95(6) . . ?
C2 N1 C1 117.7(8) . . ?
C2 N1 Mn1 123.4(8) . . ?
C1 N1 Mn1 117.6(7) . . ?
N1 C1 C2 121.4(9) . 9_665 ?
N1 C2 C1 120.9(9) . 9_665 ?
C3 N2 C6 115.3(11) . . ?
C3 N2 Mn2 121.9(9) . . ?
C6 N2 Mn2 122.7(9) . . ?
C4 N3 C5 114.9(13) . . ?
N2 C3 C4 124.1(14) . . ?
N3 C4 C3 122.0(15) . . ?
N3 C5 C6 122.5(16) . . ?
N2 C6 C5 120.8(14) . . ?
C7 O1 Mn1 123.7(7) . . ?
O1 C7 O1 125.3(13) . 6_554 ?
O1 C7 C8 106.4(10) . 6_554 ?
O1 C7 C8 125.9(11) 6_554 6_554 ?
O1 C7 C8 125.9(11) . . ?
O1 C7 C8 106.4(10) 6_554 . ?
C8 C7 C8 38.1(17) 6_554 . ?
C10 C8 C9 107.3(16) . . ?
C10 C8 C7 105.5(12) . . ?
C9 C8 C7 104.5(13) . . ?
C11 O2 Mn1 127.3(7) . . ?
C11 O3 Mn3 129.4(7) . . ?
O2 C11 O3 128.0(9) . . ?
O2 C11 C12 121.2(11) . . ?
O3 C11 C12 110.8(11) . . ?
C11 C12 C14A 110.5(10) . . ?
C11 C12 C14 109.4(10) . . ?
C14A C12 C14 110.2(11) . . ?
C11 C12 C13 109.5(9) . . ?
C14A C12 C13 107.3(10) . . ?
C14 C12 C13 109.9(10) . . ?
C15 O4 Mn1 128.0(6) . . ?
C15 O5 Mn3 123.3(7) . 6_554 ?
C15 O5 Mn2 141.4(7) . 6_554 ?
Mn3 O5 Mn2 88.2(2) 6_554 6_554 ?
O4 C15 O5 126.3(9) . . ?
O4 C15 C16 117.4(10) . . ?
O5 C15 C16 116.1(10) . . ?
C18 C16 C17 113.2(12) . . ?
C18 C16 C15 110.4(11) . . ?
C17 C16 C15 113.1(10) . . ?
C19 O6 Mn2 126.9(7) . . ?
O6 C19 O6 126.9(13) 6_554 . ?
O6 C19 C20 116.6(7) 6_554 . ?
O6 C19 C20 116.6(7) . . ?
C21 C20 C21 136.9(18) . 6_554 ?
C21 C20 C19 111.5(9) . . ?
C21 C20 C19 111.5(9) 6_554 . ?
C21 C20 C21A 109.7(16) . . ?
C21 C20 C21A 57(3) 6_554 . ?
C19 C20 C21A 106.6(16) . . ?
C21 C20 C21A 57(3) . 6_554 ?
C21 C20 C21A 109.7(16) 6_554 6_554 ?
C19 C20 C21A 106.6(16) . 6_554 ?
C21A C20 C21A 147(3) . 6_554 ?
C22 O7 Mn2 127.9(7) . . ?
C22 O8 Mn3 129.9(7) . . ?
O7 C22 O8 126.4(9) . . ?
O7 C22 C23 125.6(11) . . ?
O8 C22 C23 108.0(11) . . ?
C25A C23 C25 70.9(19) . . ?
C25A C23 C24A 114.4(18) . . ?
C25 C23 C24A 47(2) . . ?
C25A C23 C24 135(2) . . ?
C25 C23 C24 114.0(12) . . ?
C24A C23 C24 70(3) . . ?
C25A C23 C22 111.4(13) . . ?
C25 C23 C22 110.0(12) . . ?
C24A C23 C22 108.6(15) . . ?
C24 C23 C22 108.3(10) . . ?
C26 O9 Mn2 128.6(7) . . ?
C26 O10 Mn3 127.3(7) . 6_554 ?
C26 O10 Mn1 138.7(7) . 6_554 ?
Mn3 O10 Mn1 87.3(2) 6_554 6_554 ?
O9 C26 O10 123.9(10) . . ?
O9 C26 C27 120.5(11) . . ?
O10 C26 C27 115.6(11) . . ?
C29 C27 C26 112.2(12) . . ?
C29 C27 C28 121.4(14) . . ?
C26 C27 C28 109.4(13) . . ?
Mn3 O11 Mn3 96.3(3) . 6_554 ?
Mn3 O11 Mn1 120.23(7) . 6_554 ?
Mn3 O11 Mn1 102.39(6) 6_554 6_554 ?
Mn3 O11 Mn1 102.39(6) . . ?
Mn3 O11 Mn1 120.23(7) 6_554 . ?
Mn1 O11 Mn1 114.9(3) 6_554 . ?
Mn3 O12 Mn3 96.9(4) 6_554 . ?
Mn3 O12 Mn2 101.73(7) 6_554 6_554 ?
Mn3 O12 Mn2 118.61(7) . 6_554 ?
Mn3 O12 Mn2 118.61(7) 6_554 . ?
Mn3 O12 Mn2 101.73(7) . . ?
Mn2 O12 Mn2 118.1(4) 6_554 . ?
O2W O2W O2W 88(2) 12_756 15_665 ?
O1W O4W O3W 133(7) . . ?
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 O1 2.104(8) . ?
Mn1 O4 2.116(7) . ?
Mn1 O11 2.136(4) . ?
Mn1 O2 2.156(7) . ?
Mn1 N1 2.297(8) . ?
Mn1 O10 2.305(7) 6_554 ?
Mn1 Mn3 3.141(2) . ?
Mn2 O6 2.084(9) . ?
Mn2 O9 2.128(8) . ?
Mn2 O7 2.144(9) . ?
Mn2 O12 2.181(4) . ?
Mn2 O5 2.293(7) 6_554 ?
Mn2 N2 2.331(9) . ?
Mn2 Mn3 3.155(2) . ?
Mn3 O12 1.880(5) . ?
Mn3 O11 1.889(5) . ?
Mn3 O8 1.940(7) . ?
Mn3 O3 1.946(8) . ?
Mn3 O5 2.241(6) 6_554 ?
Mn3 O10 2.244(6) 6_554 ?
Mn3 Mn3 2.814(3) 6_554 ?
N1 C2 1.318(11) . ?
N1 C1 1.322(12) . ?
C1 C2 1.372(12) 9_665 ?
C2 C1 1.372(12) 9_665 ?
N2 C3 1.275(15) . ?
N2 C6 1.290(15) . ?
N3 C4 1.280(18) . ?
N3 C5 1.301(19) . ?
C3 C4 1.378(16) . ?
C5 C6 1.408(17) . ?
O1 C7 1.271(9) . ?
C7 O1 1.271(9) 6_554 ?
C7 C8 1.550(10) 6_554 ?
C7 C8 1.550(10) . ?
C8 C10 1.520(10) . ?
C8 C9 1.542(10) . ?
O2 C11 1.206(13) . ?
O3 C11 1.291(12) . ?
C11 C12 1.518(13) . ?
C12 C14A 1.543(16) . ?
C12 C14 1.556(16) . ?
C12 C13 1.562(14) . ?
O4 C15 1.257(11) . ?
O5 C15 1.257(11) . ?
O5 Mn3 2.241(6) 6_554 ?
O5 Mn2 2.293(7) 6_554 ?
C15 C16 1.509(13) . ?
C16 C18 1.486(16) . ?
C16 C17 1.487(14) . ?
O6 C19 1.258(9) . ?
C19 O6 1.258(9) 6_554 ?
C19 C20 1.533(16) . ?
C20 C21 1.456(14) . ?
C20 C21 1.456(14) 6_554 ?
C20 C21A 1.539(19) . ?
C20 C21A 1.539(19) 6_554 ?
O7 C22 1.228(14) . ?
O8 C22 1.297(13) . ?
C22 C23 1.548(13) . ?
C23 C25A 1.472(18) . ?
C23 C25 1.475(15) . ?
C23 C24A 1.518(19) . ?
C23 C24 1.520(15) . ?
O9 C26 1.246(12) . ?
O10 C26 1.266(12) . ?
O10 Mn3 2.244(6) 6_554 ?
O10 Mn1 2.305(7) 6_554 ?
C26 C27 1.526(15) . ?
C27 C29 1.466(19) . ?
C27 C28 1.53(2) . ?
O11 Mn3 1.889(5) 6_554 ?
O11 Mn1 2.136(4) 6_554 ?
O12 Mn3 1.880(5) 6_554 ?
O12 Mn2 2.181(4) 6_554 ?
O1W O4W 1.33(8) . ?
O2W O2W 1.35(7) 12_756 ?
O2W O2W 1.35(7) 15_665 ?
O3W O4W 1.53(8) . ?
