#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:38:38 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302279.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_4302279
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Xu, Yi-Fan'
'Kang, Ling-Chen'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 A Family of Polynuclear Clusters Containing Cyano-Bridged T-Shaped
 FeIII₃MII (M = Cu, Co, Mn) Metal Cores: Syntheses, Structures,
 and Magnetic Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5073
_journal_page_last               5080
_journal_paper_doi               10.1021/ic8023524
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C144 H136 B6 Fe6 Mn2 N54 Na2 O20'
_chemical_formula_weight         3498.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 120.541(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.960(3)
_cell_length_b                   27.108(4)
_cell_length_c                   27.355(3)
_cell_measurement_reflns_used    7973
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.25
_cell_volume                     8916(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59785
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0599
_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)+(0.07P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                13041
_reflns_number_total             17222
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338583
_cod_data_source_file            ic8023524_si_002_3.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
B1 B 0.7754(3) 0.74315(14) 0.91945(15) 0.0410(8) Uani 1 1 d . . .
H1 H 0.7772 0.7073 0.9153 0.049 Uiso 1 1 d R . .
B2 B 0.2759(3) 0.92518(14) 0.52629(16) 0.0444(9) Uani 1 1 d . . .
H2 H 0.2378 0.9112 0.4879 0.053 Uiso 1 1 d R . .
B3 B 0.9026(3) 1.26370(14) 0.75522(14) 0.0404(8) Uani 1 1 d . . .
H3 H 0.8893 1.2994 0.7511 0.049 Uiso 1 1 d R . .
C1 C 0.6651(3) 0.89222(12) 0.94069(14) 0.0425(7) Uani 1 1 d . . .
C2 C 0.7566(3) 0.90529(12) 0.87946(13) 0.0419(7) Uani 1 1 d . . .
C3 C 0.8851(3) 0.89564(12) 0.99217(13) 0.0443(8) Uani 1 1 d . . .
C4 C 0.5486(3) 0.97725(13) 0.69718(13) 0.0454(8) Uani 1 1 d . . .
C5 C 0.3761(3) 1.03234(13) 0.67004(15) 0.0495(8) Uani 1 1 d . . .
C6 C 0.3876(3) 0.94252(13) 0.71096(14) 0.0461(8) Uani 1 1 d . . .
C7 C 0.8600(3) 1.10098(12) 0.78049(15) 0.0434(7) Uani 1 1 d . . .
C8 C 0.9432(3) 1.10675(12) 0.71323(13) 0.0418(7) Uani 1 1 d . . .
C9 C 1.0789(3) 1.11811(12) 0.82623(14) 0.0463(8) Uani 1 1 d . . .
C10 C 0.5547(2) 0.82788(13) 0.82455(13) 0.0431(7) Uani 1 1 d . . .
H10 H 0.5262 0.8597 0.8148 0.052 Uiso 1 1 calc R . .
C11 C 0.5040(2) 0.78528(11) 0.79334(13) 0.0356(6) Uani 1 1 d . . .
C12 C 0.4053(3) 0.77441(11) 0.74358(13) 0.0390(7) Uani 1 1 d . . .
H12 H 0.3570 0.7997 0.7223 0.047 Uiso 1 1 calc R . .
C13 C 0.3788(3) 0.72575(12) 0.72568(15) 0.0513(9) Uani 1 1 d . . .
H13 H 0.3128 0.7185 0.6924 0.062 Uiso 1 1 calc R . .
C14 C 0.4510(3) 0.68797(13) 0.75754(14) 0.0464(8) Uani 1 1 d . . .
H14 H 0.4333 0.6554 0.7456 0.056 Uiso 1 1 calc R . .
C15 C 0.5498(3) 0.69884(12) 0.80730(14) 0.0475(8) Uani 1 1 d . . .
H15 H 0.5981 0.6736 0.8286 0.057 Uiso 1 1 calc R . .
C16 C 0.5763(2) 0.74749(12) 0.82519(14) 0.0398(7) Uani 1 1 d . . .
C17 C 0.7810(3) 0.81018(13) 1.03639(14) 0.0462(8) Uani 1 1 d . . .
H17 H 0.7810 0.8396 1.0540 0.055 Uiso 1 1 calc R . .
C18 C 0.7836(3) 0.76191(14) 1.05693(14) 0.0508(9) Uani 1 1 d . . .
C19 C 0.7827(3) 0.74265(12) 1.10379(15) 0.0486(8) Uani 1 1 d . . .
H19 H 0.7789 0.7637 1.1296 0.058 Uiso 1 1 calc R . .
C20 C 0.7874(3) 0.69192(12) 1.11208(14) 0.0441(8) Uani 1 1 d . . .
H20 H 0.7868 0.6790 1.1434 0.053 Uiso 1 1 calc R . .
C21 C 0.7930(3) 0.66044(15) 1.07352(16) 0.0581(10) Uani 1 1 d . . .
H21 H 0.7962 0.6265 1.0791 0.070 Uiso 1 1 calc R . .
C22 C 0.7939(3) 0.67969(12) 1.02665(14) 0.0484(9) Uani 1 1 d . . .
H22 H 0.7977 0.6586 1.0008 0.058 Uiso 1 1 calc R . .
C23 C 0.7892(3) 0.73042(12) 1.01836(14) 0.0472(8) Uani 1 1 d . . .
C24 C 0.9679(2) 0.83377(12) 0.91970(11) 0.0379(7) Uani 1 1 d . . .
H24 H 0.9939 0.8659 0.9235 0.045 Uiso 1 1 calc R . .
C25 C 1.0146(3) 0.78995(12) 0.90961(14) 0.0450(8) Uani 1 1 d . . .
C26 C 1.1035(3) 0.78057(12) 0.90157(12) 0.0424(8) Uani 1 1 d . . .
H26 H 1.1477 0.8064 0.9020 0.051 Uiso 1 1 calc R . .
C27 C 1.1264(3) 0.73253(13) 0.89287(14) 0.0464(8) Uani 1 1 d . . .
H27 H 1.1859 0.7263 0.8875 0.056 Uiso 1 1 calc R . .
C28 C 1.0603(3) 0.69386(12) 0.89221(12) 0.0410(7) Uani 1 1 d . . .
H28 H 1.0757 0.6617 0.8864 0.049 Uiso 1 1 calc R . .
C29 C 0.9714(3) 0.70324(12) 0.90025(13) 0.0441(8) Uani 1 1 d . . .
H29 H 0.9272 0.6774 0.8998 0.053 Uiso 1 1 calc R . .
C30 C 0.9485(3) 0.75128(12) 0.90895(14) 0.0434(8) Uani 1 1 d . . .
C31 C 0.1494(3) 0.96593(11) 0.60471(13) 0.0401(7) Uani 1 1 d . . .
H31 H 0.1556 0.9795 0.6374 0.048 Uiso 1 1 calc R . .
C32 C 0.0469(3) 0.95197(11) 0.55654(14) 0.0438(8) Uani 1 1 d . . .
C33 C -0.0653(3) 0.95236(12) 0.53961(14) 0.0442(8) Uani 1 1 d . . .
H33 H -0.0878 0.9636 0.5643 0.053 Uiso 1 1 calc R . .
C34 C -0.1440(3) 0.93594(11) 0.48572(14) 0.0455(8) Uani 1 1 d . . .
H34 H -0.2190 0.9362 0.4744 0.055 Uiso 1 1 calc R . .
C35 C -0.1104(3) 0.91913(12) 0.44875(14) 0.0452(8) Uani 1 1 d . . .
H35 H -0.1630 0.9081 0.4127 0.054 Uiso 1 1 calc R . .
C36 C 0.0019(3) 0.91875(11) 0.46568(14) 0.0399(7) Uani 1 1 d . . .
H36 H 0.0244 0.9075 0.4409 0.048 Uiso 1 1 calc R . .
C37 C 0.0805(3) 0.93517(11) 0.51957(13) 0.0392(7) Uani 1 1 d . . .
C38 C 0.4466(3) 1.03637(13) 0.57451(15) 0.0472(8) Uani 1 1 d . . .
H38 H 0.4927 1.0581 0.6032 0.057 Uiso 1 1 calc R . .
C39 C 0.4156(2) 1.03988(13) 0.51675(13) 0.0434(8) Uani 1 1 d . . .
C40 C 0.4379(3) 1.07328(12) 0.48528(14) 0.0464(8) Uani 1 1 d . . .
H40 H 0.4843 1.1001 0.5031 0.056 Uiso 1 1 calc R . .
C41 C 0.3911(3) 1.06657(14) 0.42715(15) 0.0516(9) Uani 1 1 d . . .
H41 H 0.4061 1.0889 0.4061 0.062 Uiso 1 1 calc R . .
C42 C 0.3219(3) 1.02645(14) 0.40050(15) 0.0541(9) Uani 1 1 d . . .
H42 H 0.2905 1.0220 0.3616 0.065 Uiso 1 1 calc R . .
C43 C 0.2995(2) 0.99305(12) 0.43197(13) 0.0433(8) Uani 1 1 d . . .
H43 H 0.2532 0.9662 0.4141 0.052 Uiso 1 1 calc R . .
C44 C 0.3463(2) 0.99976(11) 0.49009(14) 0.0372(7) Uani 1 1 d . . .
C45 C 0.4782(3) 0.86649(12) 0.65491(14) 0.0502(9) Uani 1 1 d . . .
H45 H 0.5244 0.8671 0.6942 0.060 Uiso 1 1 calc R . .
C46 C 0.4661(3) 0.82480(12) 0.61871(13) 0.0451(8) Uani 1 1 d . . .
C47 C 0.5108(3) 0.77787(13) 0.62447(16) 0.0592(10) Uani 1 1 d . . .
H47 H 0.5632 0.7661 0.6602 0.071 Uiso 1 1 calc R . .
C48 C 0.4771(3) 0.74846(13) 0.57684(14) 0.0469(8) Uani 1 1 d . . .
H48 H 0.5070 0.7171 0.5807 0.056 Uiso 1 1 calc R . .
C49 C 0.3988(3) 0.76599(12) 0.52343(14) 0.0462(8) Uani 1 1 d . . .
H49 H 0.3762 0.7463 0.4916 0.055 Uiso 1 1 calc R . .
C50 C 0.3541(3) 0.81292(12) 0.51766(14) 0.0453(8) Uani 1 1 d . . .
H50 H 0.3017 0.8246 0.4819 0.054 Uiso 1 1 calc R . .
C51 C 0.3878(2) 0.84233(12) 0.56530(13) 0.0380(7) Uani 1 1 d . . .
C52 C 0.7132(3) 1.16613(13) 0.66773(13) 0.0457(8) Uani 1 1 d . . .
H52 H 0.6964 1.1328 0.6597 0.055 Uiso 1 1 calc R . .
C53 C 0.6451(3) 1.20570(11) 0.63704(13) 0.0430(8) Uani 1 1 d . . .
C54 C 0.5420(3) 1.21021(12) 0.58774(14) 0.0467(8) Uani 1 1 d . . .
H54 H 0.5019 1.1821 0.5689 0.056 Uiso 1 1 calc R . .
C55 C 0.4988(3) 1.25670(12) 0.56658(14) 0.0457(8) Uani 1 1 d . . .
H55 H 0.4298 1.2597 0.5336 0.055 Uiso 1 1 calc R . .
C56 C 0.5587(3) 1.29868(13) 0.59471(14) 0.0442(8) Uani 1 1 d . . .
H56 H 0.5298 1.3298 0.5806 0.053 Uiso 1 1 calc R . .
C57 C 0.6618(3) 1.29416(12) 0.64401(13) 0.0410(7) Uani 1 1 d . . .
H57 H 0.7018 1.3222 0.6628 0.049 Uiso 1 1 calc R . .
C58 C 0.7050(3) 1.24767(13) 0.66518(13) 0.0486(8) Uani 1 1 d . . .
C59 C 0.9445(3) 1.18470(13) 0.87267(13) 0.0416(7) Uani 1 1 d . . .
H59 H 0.9583 1.1538 0.8898 0.050 Uiso 1 1 calc R . .
C60 C 0.9238(3) 1.22879(12) 0.89376(13) 0.0433(8) Uani 1 1 d . . .
C61 C 0.9088(2) 1.24046(13) 0.93892(14) 0.0429(7) Uani 1 1 d . . .
H61 H 0.9184 1.2164 0.9652 0.051 Uiso 1 1 calc R . .
C62 C 0.8795(3) 1.28818(11) 0.94478(14) 0.0417(7) Uani 1 1 d . . .
H62 H 0.8695 1.2960 0.9750 0.050 Uiso 1 1 calc R . .
C63 C 0.8652(3) 1.32422(13) 0.90547(14) 0.0491(8) Uani 1 1 d . . .
H63 H 0.8457 1.3561 0.9094 0.059 Uiso 1 1 calc R . .
C64 C 0.8802(3) 1.31254(12) 0.86031(13) 0.0448(8) Uani 1 1 d . . .
H64 H 0.8706 1.3367 0.8340 0.054 Uiso 1 1 calc R . .
C65 C 0.9095(3) 1.26482(13) 0.85446(14) 0.0460(8) Uani 1 1 d . . .
C66 C 1.1218(2) 1.19628(12) 0.74950(13) 0.0385(7) Uani 1 1 d . . .
H66 H 1.1560 1.1668 0.7496 0.046 Uiso 1 1 calc R . .
C67 C 1.1530(3) 1.24349(12) 0.74236(13) 0.0437(8) Uani 1 1 d . . .
C68 C 1.2366(3) 1.26176(12) 0.73399(12) 0.0410(7) Uani 1 1 d . . .
H68 H 1.2874 1.2403 0.7329 0.049 Uiso 1 1 calc R . .
C69 C 1.2442(3) 1.31215(13) 0.72720(15) 0.0508(9) Uani 1 1 d . . .
H69 H 1.3002 1.3244 0.7216 0.061 Uiso 1 1 calc R . .
C70 C 1.1682(3) 1.34428(13) 0.72878(15) 0.0492(8) Uani 1 1 d . . .
H70 H 1.1734 1.3780 0.7242 0.059 Uiso 1 1 calc R . .
C71 C 1.0846(3) 1.32602(12) 0.73714(14) 0.0464(8) Uani 1 1 d . . .
H71 H 1.0338 1.3475 0.7382 0.056 Uiso 1 1 calc R . .
C72 C 1.0770(3) 1.27563(12) 0.74393(15) 0.0476(8) Uani 1 1 d . . .
Fe1 Fe 0.76839(4) 0.855901(16) 0.93224(2) 0.04407(12) Uani 1 1 d . . .
Fe2 Fe 0.39417(4) 0.968405(17) 0.647123(18) 0.03897(11) Uani 1 1 d . . .
Fe3 Fe 0.94393(4) 1.151562(17) 0.768321(19) 0.04188(12) Uani 1 1 d . . .
Mn1 Mn 0.77253(4) 1.00362(2) 0.81336(2) 0.05007(14) Uani 1 1 d . . .
N1 N 0.6509(2) 0.81557(10) 0.87070(11) 0.0405(6) Uani 1 1 d . . .
N2 N 0.6640(2) 0.76546(9) 0.87146(10) 0.0352(5) Uani 1 1 d . . .
N3 N 0.7785(2) 0.80577(10) 0.98782(11) 0.0414(6) Uani 1 1 d . . .
N4 N 0.7834(2) 0.75674(10) 0.97584(12) 0.0415(6) Uani 1 1 d . . .
N5 N 0.8793(2) 0.81851(10) 0.92251(11) 0.0437(6) Uani 1 1 d . . .
N6 N 0.8677(2) 0.76774(10) 0.91585(11) 0.0434(6) Uani 1 1 d . . .
N7 N 0.7531(2) 0.93734(9) 0.85167(11) 0.0435(7) Uani 1 1 d . A .
N8 N 0.6062(2) 0.91552(10) 0.94772(12) 0.0427(6) Uani 1 1 d . B .
N9 N 0.9496(2) 0.91823(11) 1.02690(12) 0.0528(8) Uani 1 1 d . . .
N10 N 0.3832(2) 0.92833(10) 0.74863(12) 0.0454(7) Uani 1 1 d . . .
N11 N 0.6419(2) 0.98257(10) 0.72954(12) 0.0478(7) Uani 1 1 d . A .
N12 N 0.3680(2) 1.06944(10) 0.68625(11) 0.0412(6) Uani 1 1 d . . .
N13 N 0.4156(2) 0.90233(10) 0.62475(12) 0.0436(6) Uani 1 1 d . . .
N14 N 0.3600(2) 0.88929(10) 0.56976(11) 0.0443(6) Uani 1 1 d . . .
N15 N 0.2315(2) 0.95781(10) 0.59820(11) 0.0434(6) Uani 1 1 d . . .
N16 N 0.1929(2) 0.93975(9) 0.54552(10) 0.0384(6) Uani 1 1 d . . .
N17 N 0.3969(2) 0.99547(10) 0.58065(11) 0.0434(6) Uani 1 1 d . . .
N18 N 0.3386(2) 0.97423(10) 0.52989(11) 0.0439(6) Uani 1 1 d . . .
N19 N 0.8078(2) 1.18501(11) 0.71119(12) 0.0495(7) Uani 1 1 d . . .
N20 N 0.8031(2) 1.23491(9) 0.70957(10) 0.0347(5) Uani 1 1 d . . .
N21 N 1.0332(2) 1.20130(9) 0.75621(10) 0.0349(5) Uani 1 1 d . . .
N22 N 1.0041(2) 1.24985(9) 0.75214(10) 0.0387(6) Uani 1 1 d . . .
N23 N 0.9410(2) 1.19480(10) 0.82511(12) 0.0467(7) Uani 1 1 d . . .
N24 N 0.9207(2) 1.24424(9) 0.81314(10) 0.0370(6) Uani 1 1 d . . .
N25 N 0.8135(2) 1.07307(11) 0.78772(11) 0.0463(7) Uani 1 1 d . A .
N26 N 0.9399(2) 1.07971(9) 0.68171(11) 0.0428(6) Uani 1 1 d . . .
N27 N 1.1534(2) 1.09853(10) 0.85841(11) 0.0422(6) Uani 1 1 d . . .
Na1 Na 0.48412(10) 0.98730(5) 0.92806(5) 0.0460(3) Uani 1 1 d . . .
O1 O 0.632(2) 1.0426(9) 0.8181(15) 0.044(5) Uani 0.50 1 d P A 1
H1A H 0.5705 1.0368 0.7882 0.053 Uiso 0.50 1 d PR A 1
H1B H 0.6437 1.0735 0.8217 0.053 Uiso 0.50 1 d PR A 1
O2 O 0.88076(19) 1.02385(8) 0.90359(9) 0.0461(6) Uani 1 1 d . A .
H2A H 0.9466 1.0138 0.9152 0.055 Uiso 1 1 d R . .
H2B H 0.8810 1.0550 0.9070 0.055 Uiso 1 1 d R . .
O3 O 0.905(3) 0.9706(12) 0.8073(15) 0.046(4) Uani 0.50 1 d P A 1
H3A H 0.9651 0.9868 0.8231 0.055 Uiso 0.50 1 d PR A 1
H3B H 0.8890 0.9590 0.7753 0.055 Uiso 0.50 1 d PR A 1
O4 O 0.3486(16) 1.0550(5) 0.8964(9) 0.047(3) Uani 0.50 1 d P B 1
H4A H 0.2870 1.0431 0.8899 0.056 Uiso 0.50 1 d PR B 1
H4B H 0.3704 1.0768 0.9223 0.056 Uiso 0.50 1 d PR B 1
O5 O 0.6132(17) 1.0400(8) 0.9318(10) 0.062(7) Uani 0.50 1 d P B 1
H5A H 0.6734 1.0244 0.9422 0.074 Uiso 0.50 1 d PR B 1
H5B H 0.6245 1.0629 0.9553 0.074 Uiso 0.50 1 d PR B 1
O6 O 0.345(4) 0.9243(15) 0.9005(18) 0.050(5) Uani 0.50 1 d P B 1
H6A H 0.3019 0.9257 0.8647 0.060 Uiso 0.50 1 d PR B 1
H6B H 0.3747 0.8960 0.9097 0.060 Uiso 0.50 1 d PR B 1
O7 O 0.483(2) 0.9861(11) 0.8328(14) 0.050(4) Uani 0.50 1 d P B 1
H7A H 0.4596 1.0140 0.8170 0.060 Uiso 0.50 1 d PR B 1
H7B H 0.4398 0.9635 0.8111 0.060 Uiso 0.50 1 d PR B 1
O8 O 0.5209(17) 0.9401(13) 1.0191(13) 0.040(4) Uani 0.50 1 d P . 1
H8A H 0.4627 0.9165 1.0115 0.049 Uiso 0.50 1 calc PR . 1
H8B H 0.5928 0.9238 1.0380 0.049 Uiso 0.50 1 calc PR . 1
O9 O 0.1837(6) 0.9332(3) 0.7641(3) 0.050(2) Uani 0.30 1 d P . .
H9A H 0.1544 0.9509 0.7787 0.061 Uiso 0.30 1 d PR . .
H9B H 0.1806 0.9484 0.7362 0.061 Uiso 0.30 1 d PR . .
O10 O 0.2553(6) 0.0975(3) 0.7385(3) 0.0436(18) Uani 0.30 1 d P . .
H10A H 0.1916 0.0864 0.7142 0.052 Uiso 0.30 1 d PR . .
H10B H 0.3027 0.0890 0.7293 0.052 Uiso 0.30 1 d PR . .
O11 O 0.4089(5) 0.1128(2) 0.7979(2) 0.0446(13) Uani 0.40 1 d P . .
H11A H 0.4452 0.0860 0.8100 0.053 Uiso 0.40 1 d PR . .
H11B H 0.4394 0.1309 0.7843 0.053 Uiso 0.40 1 d PR . .
O12 O 0.1708(5) 1.0021(2) 0.9214(3) 0.0356(15) Uani 0.30 1 d P . .
H12A H 0.1789 0.9716 0.9172 0.043 Uiso 0.30 1 d PR . .
H12B H 0.1228 1.0056 0.9315 0.043 Uiso 0.30 1 d PR . .
O13 O 1.0043(6) 0.4067(3) 0.8186(3) 0.0423(17) Uani 0.30 1 d P . .
H13A H 1.0130 0.4377 0.8239 0.051 Uiso 0.30 1 d PR . .
H13B H 0.9411 0.3985 0.8136 0.051 Uiso 0.30 1 d PR . .
O14 O 0.3374(4) 0.6281(2) 0.5518(2) 0.0431(13) Uani 0.40 1 d P . .
H14A H 0.3472 0.6080 0.5309 0.052 Uiso 0.40 1 d PR . .
H14B H 0.2898 0.6497 0.5312 0.052 Uiso 0.40 1 d PR . .
O1' O 0.633(2) 1.0396(10) 0.8224(15) 0.051(6) Uani 0.50 1 d P A 2
H1C H 0.5714 1.0338 0.7925 0.061 Uiso 0.50 1 d PR A 2
H1D H 0.6446 1.0706 0.8260 0.061 Uiso 0.50 1 d PR A 2
O3' O 0.921(3) 0.9666(11) 0.8130(15) 0.049(6) Uani 0.50 1 d P A 2
H3C H 0.9813 0.9828 0.8288 0.059 Uiso 0.50 1 d PR A 2
H3D H 0.9051 0.9549 0.7809 0.059 Uiso 0.50 1 d PR A 2
O4' O 0.3589(12) 1.0430(5) 0.9019(8) 0.036(2) Uani 0.50 1 d P B 2
H4C H 0.3507 1.0560 0.8718 0.043 Uiso 0.50 1 d PR B 2
H4D H 0.2973 1.0310 0.8954 0.043 Uiso 0.50 1 d PR B 2
O5' O 0.6123(13) 1.0378(7) 0.9332(8) 0.047(6) Uani 0.50 1 d P B 2
H5C H 0.6235 1.0608 0.9567 0.057 Uiso 0.50 1 d PR B 2
H5D H 0.6725 1.0222 0.9439 0.057 Uiso 0.50 1 d PR B 2
O6' O 0.337(5) 0.9274(16) 0.897(2) 0.062(9) Uani 0.50 1 d P B 2
H6C H 0.2937 0.9288 0.8616 0.074 Uiso 0.50 1 d PR B 2
H6D H 0.3666 0.8990 0.9066 0.074 Uiso 0.50 1 d PR B 2
O7' O 0.482(2) 0.9915(10) 0.8423(13) 0.053(5) Uani 0.50 1 d P B 2
H7C H 0.5471 0.9866 0.8484 0.063 Uiso 0.50 1 d PR B 2
H7D H 0.4387 0.9690 0.8206 0.063 Uiso 0.50 1 d PR B 2
O8' O 0.523(2) 0.9471(12) 1.0140(13) 0.048(7) Uani 0.50 1 d P . 2
H8C H 0.5953 0.9317 1.0323 0.057 Uiso 0.50 1 calc PR . 2
H8D H 0.4669 0.9221 1.0066 0.057 Uiso 0.50 1 calc PR . 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N6 B1 N4 109.5(2) . . ?
N6 B1 N2 107.2(2) . . ?
N4 B1 N2 106.6(2) . . ?
N6 B1 H1 111.2 . . ?
N4 B1 H1 111.1 . . ?
N2 B1 H1 111.1 . . ?
N14 B2 N16 108.1(3) . . ?
N14 B2 N18 108.0(2) . . ?
N16 B2 N18 104.6(2) . . ?
N14 B2 H2 111.9 . . ?
N16 B2 H2 111.7 . . ?
N18 B2 H2 112.2 . . ?
N22 B3 N20 108.5(2) . . ?
N22 B3 N24 107.4(2) . . ?
N20 B3 N24 105.5(2) . . ?
N22 B3 H3 111.5 . . ?
N20 B3 H3 111.7 . . ?
N24 B3 H3 111.9 . . ?
N8 C1 Fe1 176.9(3) . . ?
N7 C2 Fe1 174.4(2) . . ?
N9 C3 Fe1 178.1(3) . . ?
N11 C4 Fe2 177.2(3) . . ?
N12 C5 Fe2 176.7(3) . . ?
N10 C6 Fe2 178.5(3) . . ?
N25 C7 Fe3 179.3(3) . . ?
N26 C8 Fe3 177.2(3) . . ?
N27 C9 Fe3 178.6(3) . . ?
N1 C10 C11 109.0(3) . . ?
N1 C10 H10 125.5 . . ?
C11 C10 H10 125.5 . . ?
C12 C11 C16 120.0(3) . . ?
C12 C11 C10 135.7(3) . . ?
C16 C11 C10 104.2(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N2 C16 C15 129.4(3) . . ?
N2 C16 C11 110.6(3) . . ?
C15 C16 C11 120.0(3) . . ?
N3 C17 C18 107.4(3) . . ?
N3 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
C19 C18 C23 120.0(3) . . ?
C19 C18 C17 134.6(3) . . ?
C23 C18 C17 105.4(3) . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N4 C23 C22 130.5(3) . . ?
N4 C23 C18 109.4(3) . . ?
C22 C23 C18 120.0(4) . . ?
N5 C24 C25 106.0(3) . . ?
N5 C24 H24 127.0 . . ?
C25 C24 H24 127.0 . . ?
C26 C25 C30 120.0(3) . . ?
C26 C25 C24 134.8(3) . . ?
C30 C25 C24 105.2(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N6 C30 C29 129.2(3) . . ?
N6 C30 C25 110.8(3) . . ?
C29 C30 C25 120.0(3) . . ?
N15 C31 C32 112.4(3) . . ?
N15 C31 H31 123.8 . . ?
C32 C31 H31 123.8 . . ?
C33 C32 C37 120.0(3) . . ?
C33 C32 C31 137.9(3) . . ?
C37 C32 C31 102.1(3) . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N16 C37 C36 131.5(3) . . ?
N16 C37 C32 108.5(2) . . ?
C36 C37 C32 120.0(3) . . ?
N17 C38 C39 107.8(3) . . ?
N17 C38 H38 126.1 . . ?
C39 C38 H38 126.1 . . ?
C40 C39 C44 120.0(3) . . ?
C40 C39 C38 134.3(3) . . ?
C44 C39 C38 105.7(3) . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
N18 C44 C43 132.6(3) . . ?
N18 C44 C39 107.4(3) . . ?
C43 C44 C39 120.0(3) . . ?
N13 C45 C46 110.1(3) . . ?
N13 C45 H45 124.9 . . ?
C46 C45 H45 124.9 . . ?
C47 C46 C51 120.0(3) . . ?
C47 C46 C45 138.0(3) . . ?
C51 C46 C45 101.9(3) . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
N14 C51 C50 130.4(3) . . ?
N14 C51 C46 109.6(3) . . ?
C50 C51 C46 120.0(3) . . ?
N19 C52 C53 107.5(3) . . ?
N19 C52 H52 126.2 . . ?
C53 C52 H52 126.2 . . ?
C54 C53 C58 120.0(3) . . ?
C54 C53 C52 134.8(3) . . ?
C58 C53 C52 105.2(3) . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
N20 C58 C57 129.9(3) . . ?
N20 C58 C53 110.0(3) . . ?
C57 C58 C53 120.0(3) . . ?
N23 C59 C60 108.4(2) . . ?
N23 C59 H59 125.8 . . ?
C60 C59 H59 125.8 . . ?
C61 C60 C65 120.0(3) . . ?
C61 C60 C59 135.0(3) . . ?
C65 C60 C59 104.8(3) . . ?
C60 C61 C62 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
N24 C65 C64 130.7(3) . . ?
N24 C65 C60 109.1(3) . . ?
C64 C65 C60 120.0(3) . . ?
N21 C66 C67 107.4(3) . . ?
N21 C66 H66 126.3 . . ?
C67 C66 H66 126.3 . . ?
C68 C67 C72 120.0(3) . . ?
C68 C67 C66 134.1(3) . . ?
C72 C67 C66 105.9(3) . . ?
C69 C68 C67 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.0(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0(3) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0(3) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
N22 C72 C71 130.5(3) . . ?
N22 C72 C67 109.5(3) . . ?
C71 C72 C67 120.0(3) . . ?
C1 Fe1 C2 87.05(14) . . ?
C1 Fe1 C3 88.39(14) . . ?
C2 Fe1 C3 87.85(14) . . ?
C1 Fe1 N1 92.23(10) . . ?
C2 Fe1 N1 91.63(10) . . ?
C3 Fe1 N1 179.17(11) . . ?
C1 Fe1 N5 178.69(10) . . ?
C2 Fe1 N5 91.71(9) . . ?
C3 Fe1 N5 91.13(9) . . ?
N1 Fe1 N5 88.24(11) . . ?
C1 Fe1 N3 91.43(10) . . ?
C2 Fe1 N3 178.43(9) . . ?
C3 Fe1 N3 91.74(11) . . ?
N1 Fe1 N3 88.79(11) . . ?
N5 Fe1 N3 89.81(11) . . ?
C4 Fe2 C5 86.52(15) . . ?
C4 Fe2 C6 87.22(15) . . ?
C5 Fe2 C6 87.58(16) . . ?
C4 Fe2 N13 92.49(11) . . ?
C5 Fe2 N13 178.94(11) . . ?
C6 Fe2 N13 92.01(11) . . ?
C4 Fe2 N17 94.07(11) . . ?
C5 Fe2 N17 91.89(12) . . ?
C6 Fe2 N17 178.57(11) . . ?
N13 Fe2 N17 88.55(12) . . ?
C4 Fe2 N15 176.85(11) . . ?
C5 Fe2 N15 93.21(10) . . ?
C6 Fe2 N15 89.63(10) . . ?
N13 Fe2 N15 87.76(11) . . ?
N17 Fe2 N15 89.07(12) . . ?
C8 Fe3 C7 85.71(14) . . ?
C8 Fe3 C9 87.78(14) . . ?
C7 Fe3 C9 87.17(14) . . ?
C8 Fe3 N23 177.36(10) . . ?
C7 Fe3 N23 91.65(10) . . ?
C9 Fe3 N23 91.99(11) . . ?
C8 Fe3 N19 92.88(9) . . ?
C7 Fe3 N19 92.20(10) . . ?
C9 Fe3 N19 179.05(11) . . ?
N23 Fe3 N19 87.31(12) . . ?
C8 Fe3 N21 92.97(10) . . ?
C7 Fe3 N21 177.98(9) . . ?
C9 Fe3 N21 91.26(10) . . ?
N23 Fe3 N21 89.67(11) . . ?
N19 Fe3 N21 89.39(12) . . ?
O3 Mn1 N11 96.0(9) . . ?
O3 Mn1 N7 90.9(9) . . ?
N11 Mn1 N7 92.80(11) . . ?
O3 Mn1 N25 87.7(9) . . ?
N11 Mn1 N25 95.99(11) . . ?
N7 Mn1 N25 171.19(10) . . ?
O3 Mn1 O2 93.6(9) . . ?
N11 Mn1 O2 168.80(11) . . ?
N7 Mn1 O2 81.27(9) . . ?
N25 Mn1 O2 90.16(10) . . ?
O3 Mn1 O1 177.1(13) . . ?
N11 Mn1 O1 84.1(8) . . ?
N7 Mn1 O1 92.0(9) . . ?
N25 Mn1 O1 89.5(9) . . ?
O2 Mn1 O1 86.6(8) . . ?
O3 Mn1 O1' 178.5(12) . . ?
N11 Mn1 O1' 85.6(8) . . ?
N7 Mn1 O1' 88.8(9) . . ?
N25 Mn1 O1' 92.4(9) . . ?
O2 Mn1 O1' 84.8(8) . . ?
O1 Mn1 O1' 3(2) . . ?
O3 Mn1 O3' 3.7(19) . . ?
N11 Mn1 O3' 99.0(8) . . ?
N7 Mn1 O3' 88.5(8) . . ?
N25 Mn1 O3' 89.6(8) . . ?
O2 Mn1 O3' 90.4(8) . . ?
O1 Mn1 O3' 176.9(10) . . ?
O1' Mn1 O3' 174.9(13) . . ?
C10 N1 N2 108.9(2) . . ?
C10 N1 Fe1 131.79(17) . . ?
N2 N1 Fe1 119.26(17) . . ?
C16 N2 N1 107.33(19) . . ?
C16 N2 B1 134.61(19) . . ?
N1 N2 B1 117.76(19) . . ?
C17 N3 N4 110.4(2) . . ?
C17 N3 Fe1 131.63(17) . . ?
N4 N3 Fe1 118.0(2) . . ?
C23 N4 N3 107.3(2) . . ?
C23 N4 B1 133.7(2) . . ?
N3 N4 B1 118.9(2) . . ?
C24 N5 N6 110.3(2) . . ?
C24 N5 Fe1 131.01(17) . . ?
N6 N5 Fe1 118.6(2) . . ?
C30 N6 N5 107.8(2) . . ?
C30 N6 B1 133.6(2) . . ?
N5 N6 B1 118.7(2) . . ?
C2 N7 Mn1 169.2(2) . . ?
C1 N8 Na1 152.9(2) . . ?
C4 N11 Mn1 149.7(2) . . ?
C45 N13 N14 109.7(2) . . ?
C45 N13 Fe2 130.54(18) . . ?
N14 N13 Fe2 119.8(2) . . ?
N13 N14 C51 108.6(2) . . ?
N13 N14 B2 118.9(2) . . ?
C51 N14 B2 132.25(19) . . ?
C31 N15 N16 108.3(2) . . ?
C31 N15 Fe2 133.42(18) . . ?
N16 N15 Fe2 118.2(2) . . ?
N15 N16 C37 108.7(2) . . ?
N15 N16 B2 119.6(2) . . ?
C37 N16 B2 131.60(19) . . ?
N18 N17 C38 107.7(2) . . ?
N18 N17 Fe2 120.7(2) . . ?
C38 N17 Fe2 131.56(17) . . ?
N17 N18 C44 111.4(2) . . ?
N17 N18 B2 117.3(2) . . ?
C44 N18 B2 131.31(19) . . ?
C52 N19 N20 109.9(2) . . ?
C52 N19 Fe3 130.06(19) . . ?
N20 N19 Fe3 119.9(2) . . ?
C58 N20 N19 107.4(2) . . ?
C58 N20 B3 134.3(2) . . ?
N19 N20 B3 118.4(2) . . ?
C66 N21 N22 110.0(3) . . ?
C66 N21 Fe3 131.0(2) . . ?
N22 N21 Fe3 119.0(2) . . ?
C72 N22 N21 107.2(3) . . ?
C72 N22 B3 133.8(2) . . ?
N21 N22 B3 119.0(2) . . ?
C59 N23 N24 109.9(2) . . ?
C59 N23 Fe3 131.15(19) . . ?
N24 N23 Fe3 118.6(2) . . ?
C65 N24 N23 107.7(3) . . ?
C65 N24 B3 133.3(2) . . ?
N23 N24 B3 118.6(2) . . ?
C7 N25 Mn1 160.6(2) . . ?
O4' Na1 O5' 94.7(6) . . ?
O4' Na1 O5 93.8(6) . . ?
O4' Na1 O7' 92.1(9) . . ?
O5' Na1 O7' 68.2(9) . . ?
O5 Na1 O7' 67.5(9) . . ?
O4' Na1 O8' 112.8(9) . . ?
O5' Na1 O8' 116.9(8) . . ?
O5 Na1 O8' 117.9(9) . . ?
O7' Na1 O8' 153.2(10) . . ?
O4' Na1 O6 90.2(15) . . ?
O5' Na1 O6 164.6(12) . . ?
O5 Na1 O6 164.2(12) . . ?
O7' Na1 O6 97.1(13) . . ?
O8' Na1 O6 74.1(13) . . ?
O4' Na1 O6' 87.2(15) . . ?
O5' Na1 O6' 164.4(13) . . ?
O5 Na1 O6' 163.8(14) . . ?
O7' Na1 O6' 96.3(14) . . ?
O8' Na1 O6' 76.2(14) . . ?
O4' Na1 O8' 53.3(8) . 3_677 ?
O5' Na1 O8' 78.5(9) . 3_677 ?
O5 Na1 O8' 78.5(10) . 3_677 ?
O7' Na1 O8' 129.7(12) . 3_677 ?
O8' Na1 O8' 75.8(13) . 3_677 ?
O6 Na1 O8' 115.7(14) . 3_677 ?
O6' Na1 O8' 114.4(15) . 3_677 ?
O5' Na1 O4 90.7(6) . . ?
O5 Na1 O4 89.8(6) . . ?
O7' Na1 O4 89.6(9) . . ?
O8' Na1 O4 115.8(8) . . ?
O6 Na1 O4 93.7(15) . . ?
O6' Na1 O4 90.7(15) . . ?
O8' Na1 O4 53.2(9) 3_677 . ?
O4' Na1 N8 171.6(4) . . ?
O5' Na1 N8 91.6(4) . . ?
O5 Na1 N8 92.4(5) . . ?
O7' Na1 N8 85.0(7) . . ?
O8' Na1 N8 68.9(6) . . ?
O6 Na1 N8 82.4(14) . . ?
O6' Na1 N8 85.3(14) . . ?
O8' Na1 N8 133.8(7) 3_677 . ?
O4 Na1 N8 172.9(5) . . ?
O4' Na1 O8 51.0(7) . 3_677 ?
O5' Na1 O8 74.4(9) . 3_677 ?
O5 Na1 O8 74.3(10) . 3_677 ?
O7' Na1 O8 124.1(12) . 3_677 ?
O8' Na1 O8 81.2(10) . 3_677 ?
O6 Na1 O8 119.5(14) . 3_677 ?
O6' Na1 O8 117.9(15) . 3_677 ?
O8' Na1 O8 5.6(19) 3_677 3_677 ?
O4 Na1 O8 50.5(8) . 3_677 ?
N8 Na1 O8 136.6(6) . 3_677 ?
O4' Na1 O7 94.9(9) . . ?
O5' Na1 O7 70.3(8) . . ?
O5 Na1 O7 69.6(8) . . ?
O7' Na1 O7 3.6(14) . . ?
O8' Na1 O7 149.8(9) . . ?
O6 Na1 O7 94.8(12) . . ?
O6' Na1 O7 94.2(13) . . ?
O8' Na1 O7 133.2(12) 3_677 . ?
O4 Na1 O7 92.5(9) . . ?
N8 Na1 O7 81.9(7) . . ?
O8 Na1 O7 127.7(12) 3_677 . ?
O4' Na1 H5A 111.3 . . ?
O5' Na1 H5A 16.6 . . ?
O5 Na1 H5A 17.5 . . ?
O7' Na1 H5A 68.5 . . ?
O8' Na1 H5A 108.6 . . ?
O6 Na1 H5A 153.9 . . ?
O6' Na1 H5A 155.8 . . ?
O8' Na1 H5A 89.6 3_677 . ?
O4 Na1 H5A 107.3 . . ?
N8 Na1 H5A 75.0 . . ?
O8 Na1 H5A 86.3 3_677 . ?
O7 Na1 H5A 69.6 . . ?
O4' Na1 H5B 84.9 . . ?
O5' Na1 H5B 17.4 . . ?
O5 Na1 H5B 17.5 . . ?
O7' Na1 H5B 82.9 . . ?
O8' Na1 H5B 108.1 . . ?
O6 Na1 H5B 175.0 . . ?
O6' Na1 H5B 172.0 . . ?
O8' Na1 H5B 61.2 3_677 . ?
O4 Na1 H5B 81.3 . . ?
N8 Na1 H5B 102.6 . . ?
O8 Na1 H5B 57.2 3_677 . ?
O7 Na1 H5B 85.4 . . ?
O5' Na1 H4C 84.5 . . ?
O5 Na1 H4C 83.4 . . ?
O7' Na1 H4C 73.8 . . ?
O8' Na1 H4C 131.5 . . ?
O6 Na1 H4C 96.0 . . ?
O6' Na1 H4C 92.9 . . ?
O8' Na1 H4C 66.1 3_677 . ?
O4 Na1 H4C 15.8 . . ?
N8 Na1 H4C 158.4 . . ?
O8 Na1 H4C 62.4 3_677 . ?
O7 Na1 H4C 76.8 . . ?
H5A Na1 H4C 100.3 . . ?
H5B Na1 H4C 79.2 . . ?
O5' Na1 H4D 112.5 . . ?
O5 Na1 H4D 111.6 . . ?
O7' Na1 H4D 97.7 . . ?
O8' Na1 H4D 103.4 . . ?
O6 Na1 H4D 72.7 . . ?
O6' Na1 H4D 69.8 . . ?
O8' Na1 H4D 61.3 3_677 . ?
N8 Na1 H4D 155.1 . . ?
O8 Na1 H4D 60.7 3_677 . ?
O7 Na1 H4D 99.7 . . ?
H5A Na1 H4D 129.1 . . ?
H5B Na1 H4D 102.4 . . ?
O4' Na1 H5C 85.4 . . ?
O7' Na1 H5C 83.8 . . ?
O8' Na1 H5C 107.0 . . ?
O6 Na1 H5C 175.5 . . ?
O6' Na1 H5C 172.6 . . ?
O8' Na1 H5C 60.8 3_677 . ?
O4 Na1 H5C 81.9 . . ?
N8 Na1 H5C 102.1 . . ?
O7 Na1 H5C 86.3 . . ?
H4C Na1 H5C 80.0 . . ?
H4D Na1 H5C 102.8 . . ?
O4' Na1 H5D 112.5 . . ?
O7' Na1 H5D 69.4 . . ?
O8' Na1 H5D 107.3 . . ?
O6 Na1 H5D 153.4 . . ?
O6' Na1 H5D 155.4 . . ?
O8' Na1 H5D 89.8 3_677 . ?
O4 Na1 H5D 108.5 . . ?
N8 Na1 H5D 73.9 . . ?
O8 Na1 H5D 86.6 3_677 . ?
O7 Na1 H5D 70.4 . . ?
H5A Na1 H5D 1.4 . . ?
H5B Na1 H5D 30.9 . . ?
H4C Na1 H5D 101.7 . . ?
H4D Na1 H5D 130.3 . . ?
H5C Na1 H5D 30.8 . . ?
Mn1 O1 H1A 110.0 . . ?
Mn1 O1 H1B 110.5 . . ?
H1A O1 H1B 109.5 . . ?
Mn1 O1 H1C 111.5 . . ?
H1B O1 H1C 116.0 . . ?
Mn1 O1 H1D 113.1 . . ?
H1A O1 H1D 114.7 . . ?
H1C O1 H1D 120.3 . . ?
Mn1 O2 H2A 109.5 . . ?
Mn1 O2 H2B 109.4 . . ?
H2A O2 H2B 109.5 . . ?
Mn1 O3 H3A 114.8 . . ?
Mn1 O3 H3B 117.2 . . ?
H3A O3 H3B 112.5 . . ?
Mn1 O3 H3C 122.5 . . ?
H3B O3 H3C 111.8 . . ?
Mn1 O3 H3D 131.6 . . ?
H3A O3 H3D 106.00 . . ?
H3C O3 H3D 101.6 . . ?
Na1 O4 H4A 107.7 . . ?
Na1 O4 H4B 109.9 . . ?
H4A O4 H4B 109.5 . . ?
Na1 O4 H4C 88.1 . . ?
H4A O4 H4C 110.6 . . ?
H4B O4 H4C 127.8 . . ?
Na1 O4 H4D 86.1 . . ?
H4B O4 H4D 116.1 . . ?
H4C O4 H4D 113.6 . . ?
Na1 O5 H5A 109.3 . . ?
Na1 O5 H5B 109.4 . . ?
H5A O5 H5B 109.8 . . ?
Na1 O5 H5C 105.3 . . ?
H5A O5 H5C 109.2 . . ?
Na1 O5 H5D 104.3 . . ?
H5B O5 H5D 110.2 . . ?
H5C O5 H5D 109.1 . . ?
Na1 O6 H6A 108.5 . . ?
Na1 O6 H6B 110.7 . . ?
H6A O6 H6B 109.5 . . ?
Na1 O6 H6C 107.0 . . ?
H6B O6 H6C 115.3 . . ?
Na1 O6 H6D 114.7 . . ?
H6A O6 H6D 105.7 . . ?
H6C O6 H6D 111.4 . . ?
Na1 O7 H7A 107.7 . . ?
Na1 O7 H7B 110.5 . . ?
H7A O7 H7B 109.5 . . ?
Na1 O7 H7C 91.7 . . ?
H7A O7 H7C 107.4 . . ?
H7B O7 H7C 127.6 . . ?
Na1 O7 H7D 92.2 . . ?
H7A O7 H7D 109.2 . . ?
H7C O7 H7D 140.0 . . ?
Na1 O8 Na1 96.8(13) 3_677 . ?
Na1 O8 H8A 112.4 3_677 . ?
Na1 O8 H8A 112.4 . . ?
Na1 O8 H8B 112.4 3_677 . ?
Na1 O8 H8B 112.4 . . ?
H8A O8 H8B 110.0 . . ?
H9A O9 H9B 109.5 . . ?
H10A O10 H10B 109.5 . . ?
H11A O11 H11B 109.5 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 109.5 . . ?
H14A O14 H14B 109.5 . . ?
Mn1 O1' H1A 106.4 . . ?
Mn1 O1' H1B 105.6 . . ?
H1A O1' H1B 98.2 . . ?
Mn1 O1' H1C 108.7 . . ?
H1B O1' H1C 104.9 . . ?
Mn1 O1' H1D 108.4 . . ?
H1A O1' H1D 103.3 . . ?
H1C O1' H1D 109.5 . . ?
Mn1 O3' H3A 104.5 . . ?
Mn1 O3' H3B 100.5 . . ?
H3A O3' H3B 114.1 . . ?
Mn1 O3' H3C 115.8 . . ?
H3B O3' H3C 118.4 . . ?
Mn1 O3' H3D 114.0 . . ?
H3A O3' H3D 112.0 . . ?
H3C O3' H3D 112.5 . . ?
Na1 O4' H4A 135.1 . . ?
Na1 O4' H4B 124.4 . . ?
H4A O4' H4B 91.8 . . ?
Na1 O4' H4C 107.7 . . ?
H4A O4' H4C 94.1 . . ?
H4B O4' H4C 93.4 . . ?
Na1 O4' H4D 111.7 . . ?
H4B O4' H4D 108.1 . . ?
H4C O4' H4D 109.5 . . ?
Na1 O5' H5A 114.9 . . ?
Na1 O5' H5B 113.4 . . ?
H5A O5' H5B 108.9 . . ?
Na1 O5' H5C 109.5 . . ?
H5A O5' H5C 108.9 . . ?
Na1 O5' H5D 109.9 . . ?
H5B O5' H5D 109.9 . . ?
H5C O5' H5D 109.5 . . ?
Na1 O6' H6A 111.7 . . ?
Na1 O6' H6B 104.6 . . ?
H6A O6' H6B 105.1 . . ?
Na1 O6' H6C 110.5 . . ?
H6B O6' H6C 112.3 . . ?
Na1 O6' H6D 107.6 . . ?
H6A O6' H6D 102.3 . . ?
H6C O6' H6D 109.5 . . ?
Na1 O7' H7A 131.7 . . ?
Na1 O7' H7B 119.4 . . ?
H7A O7' H7B 91.9 . . ?
Na1 O7' H7C 109.2 . . ?
H7A O7' H7C 100.4 . . ?
H7B O7' H7C 98.3 . . ?
Na1 O7' H7D 108.0 . . ?
H7A O7' H7D 96.4 . . ?
H7C O7' H7D 109.5 . . ?
Na1 O8' Na1 104.2(13) . 3_677 ?
Na1 O8' H8C 110.9 . . ?
Na1 O8' H8C 110.9 3_677 . ?
Na1 O8' H8D 110.9 . . ?
Na1 O8' H8D 110.9 3_677 . ?
H8C O8' H8D 108.9 . . ?
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
B1 N6 1.498(4) . ?
B1 N4 1.534(4) . ?
B1 N2 1.560(3) . ?
B1 H1 0.9798 . ?
B2 N14 1.523(4) . ?
B2 N16 1.548(4) . ?
B2 N18 1.567(4) . ?
B2 H2 0.9801 . ?
B3 N22 1.509(4) . ?
B3 N20 1.528(3) . ?
B3 N24 1.564(4) . ?
B3 H3 0.9798 . ?
C1 N8 1.128(3) . ?
C1 Fe1 1.854(3) . ?
C2 N7 1.139(4) . ?
C2 Fe1 1.914(4) . ?
C3 N9 1.104(3) . ?
C3 Fe1 1.946(3) . ?
C4 N11 1.153(3) . ?
C4 Fe2 1.892(3) . ?
C5 N12 1.127(3) . ?
C5 Fe2 1.903(3) . ?
C6 N10 1.130(3) . ?
C6 Fe2 1.927(3) . ?
C7 N25 1.079(4) . ?
C7 Fe3 1.939(4) . ?
C8 N26 1.115(3) . ?
C8 Fe3 1.932(3) . ?
C9 N27 1.099(3) . ?
C9 Fe3 1.962(3) . ?
C10 N1 1.336(3) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.328(3) . ?
C17 N3 1.317(4) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(5) . ?
C18 C23 1.390(5) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9300 . ?
C23 N4 1.331(4) . ?
C24 N5 1.343(3) . ?
C24 C25 1.447(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 C30 1.390(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 N6 1.313(3) . ?
C31 N15 1.266(3) . ?
C31 C32 1.418(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(5) . ?
C32 C37 1.390(5) . ?
C33 C34 1.390(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9300 . ?
C37 N16 1.359(3) . ?
C38 N17 1.362(3) . ?
C38 C39 1.414(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(5) . ?
C39 C44 1.390(4) . ?
C40 C41 1.390(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.390(5) . ?
C43 H43 0.9300 . ?
C44 N18 1.340(3) . ?
C45 N13 1.287(3) . ?
C45 C46 1.455(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(5) . ?
C46 C51 1.390(4) . ?
C47 C48 1.390(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(5) . ?
C50 H50 0.9300 . ?
C51 N14 1.355(3) . ?
C52 N19 1.351(3) . ?
C52 C53 1.395(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(4) . ?
C53 C58 1.390(5) . ?
C54 C55 1.390(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.390(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(5) . ?
C57 H57 0.9300 . ?
C58 N20 1.334(3) . ?
C59 N23 1.306(3) . ?
C59 C60 1.419(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.390(5) . ?
C60 C65 1.390(5) . ?
C61 C62 1.390(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.390(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.390(5) . ?
C64 H64 0.9300 . ?
C65 N24 1.339(4) . ?
C66 N21 1.346(4) . ?
C66 C67 1.397(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(5) . ?
C67 C72 1.390(5) . ?
C68 C69 1.390(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.390(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.390(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.390(5) . ?
C71 H71 0.9300 . ?
C72 N22 1.344(5) . ?
Fe1 N1 1.978(3) . ?
Fe1 N5 1.978(3) . ?
Fe1 N3 1.990(3) . ?
Fe2 N13 1.964(3) . ?
Fe2 N17 1.979(3) . ?
Fe2 N15 1.985(3) . ?
Fe3 N23 1.963(3) . ?
Fe3 N19 1.964(3) . ?
Fe3 N21 1.975(3) . ?
Mn1 O3 2.13(4) . ?
Mn1 N11 2.158(3) . ?
Mn1 N7 2.165(3) . ?
Mn1 N25 2.184(3) . ?
Mn1 O2 2.210(2) . ?
Mn1 O1 2.28(2) . ?
Mn1 O1' 2.30(3) . ?
Mn1 O3' 2.30(4) . ?
N1 N2 1.369(4) . ?
N3 N4 1.379(4) . ?
N5 N6 1.387(4) . ?
N8 Na1 2.460(3) . ?
N13 N14 1.343(4) . ?
N15 N16 1.348(4) . ?
N17 N18 1.332(4) . ?
N19 N20 1.354(4) . ?
N21 N22 1.365(3) . ?
N23 N24 1.375(4) . ?
Na1 O4' 2.138(15) . ?
Na1 O5' 2.20(2) . ?
Na1 O5 2.26(2) . ?
Na1 O7' 2.33(3) . ?
Na1 O8' 2.39(4) . ?
Na1 O6 2.40(3) . ?
Na1 O6' 2.41(4) . ?
Na1 O8' 2.42(3) 3_677 ?
Na1 O4 2.457(16) . ?
Na1 O8 2.46(3) 3_677 ?
Na1 O7 2.60(3) . ?
Na1 H5A 2.6662 . ?
Na1 H5B 2.6678 . ?
Na1 H4C 2.5294 . ?
Na1 H4D 2.5760 . ?
Na1 H5C 2.6112 . ?
Na1 H5D 2.6149 . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8500 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8500 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8501 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8501 . ?
O8 Na1 2.46(3) 3_677 ?
O8 H8A 0.9700 . ?
O8 H8B 0.9700 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8501 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8501 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8501 . ?
O13 H13A 0.8499 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?
O1' H1C 0.8499 . ?
O1' H1D 0.8500 . ?
O3' H3C 0.8499 . ?
O3' H3D 0.8500 . ?
O4' H4C 0.8499 . ?
O4' H4D 0.8501 . ?
O5' H5C 0.8500 . ?
O5' H5D 0.8500 . ?
O6' H6C 0.8500 . ?
O6' H6D 0.8500 . ?
O7' H7C 0.8500 . ?
O7' H7D 0.8501 . ?
O8' Na1 2.42(3) 3_677 ?
O8' H8C 0.9700 . ?
O8' H8D 0.9700 . ?
