#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:38:38 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302278.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_4302278
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 Co2 Fe6 N54 Na2 O20'
_chemical_formula_weight         3506.87
_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                 120.447(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9608(16)
_cell_length_b                   27.014(3)
_cell_length_c                   27.227(3)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.13
_cell_volume                     8852.3(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0652
_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)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                12422
_reflns_number_total             17363
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338582
_cod_data_source_file            ic8023524_si_002_2.cif
_cod_data_source_block           complex2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8852.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302278
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 0.7751(3) 0.74314(14) 0.91987(16) 0.0333(8) Uani 1 1 d . . .
H1 H 0.7769 0.7073 0.9157 0.040 Uiso 1 1 d R . .
B2 B 0.2770(3) 0.92525(15) 0.52670(18) 0.0394(9) Uani 1 1 d . . .
H2 H 0.2388 0.9113 0.4883 0.047 Uiso 1 1 d R . .
B3 B 0.9026(3) 1.26326(15) 0.75547(16) 0.0372(9) Uani 1 1 d . . .
H3 H 0.8893 1.2989 0.7514 0.045 Uiso 1 1 d R . .
C1 C 0.6648(3) 0.89228(13) 0.94040(15) 0.0384(8) Uani 1 1 d . . .
C2 C 0.7572(3) 0.90520(13) 0.87940(14) 0.0375(8) Uani 1 1 d . . .
C3 C 0.8855(3) 0.89578(13) 0.99227(15) 0.0395(8) Uani 1 1 d . . .
C4 C 0.5480(3) 0.97736(13) 0.69714(14) 0.0389(8) Uani 1 1 d . . .
C5 C 0.3753(3) 1.03217(14) 0.66980(17) 0.0463(9) Uani 1 1 d . . .
C6 C 0.3873(3) 0.94237(14) 0.71108(15) 0.0422(8) Uani 1 1 d . . .
C7 C 0.8598(3) 1.10093(13) 0.78061(16) 0.0402(8) Uani 1 1 d . . .
C8 C 0.9420(3) 1.10685(12) 0.71246(14) 0.0372(8) Uani 1 1 d . . .
C9 C 1.0786(3) 1.11787(13) 0.82679(15) 0.0418(9) Uani 1 1 d . . .
C10 C 0.5547(3) 0.82777(14) 0.82439(14) 0.0394(8) Uani 1 1 d . . .
H10 H 0.5260 0.8597 0.8147 0.047 Uiso 1 1 calc R . .
C11 C 0.5041(3) 0.78537(12) 0.79350(13) 0.0307(7) Uani 1 1 d . . .
C12 C 0.4061(3) 0.77436(12) 0.74341(14) 0.0338(7) Uani 1 1 d . . .
H12 H 0.3586 0.7998 0.7217 0.041 Uiso 1 1 calc R . .
C13 C 0.3787(3) 0.72590(13) 0.72566(16) 0.0467(10) Uani 1 1 d . . .
H13 H 0.3119 0.7186 0.6927 0.056 Uiso 1 1 calc R . .
C14 C 0.4518(3) 0.68799(14) 0.75758(15) 0.0424(9) Uani 1 1 d . . .
H14 H 0.4346 0.6553 0.7455 0.051 Uiso 1 1 calc R . .
C15 C 0.5502(3) 0.69899(13) 0.80732(16) 0.0448(9) Uani 1 1 d . . .
H15 H 0.5985 0.6736 0.8286 0.054 Uiso 1 1 calc R . .
C16 C 0.5769(2) 0.74749(12) 0.82547(14) 0.0335(7) Uani 1 1 d . . .
C17 C 0.7811(3) 0.81027(14) 1.03649(15) 0.0422(9) Uani 1 1 d . . .
H17 H 0.7813 0.8398 1.0541 0.051 Uiso 1 1 calc R . .
C18 C 0.7835(3) 0.76187(15) 1.05740(14) 0.0473(10) Uani 1 1 d . . .
C19 C 0.7826(3) 0.74310(13) 1.10406(16) 0.0441(9) Uani 1 1 d . . .
H19 H 0.7792 0.7643 1.1301 0.053 Uiso 1 1 calc R . .
C20 C 0.7868(3) 0.69172(13) 1.11205(16) 0.0431(9) Uani 1 1 d . . .
H20 H 0.7852 0.6787 1.1432 0.052 Uiso 1 1 calc R . .
C21 C 0.7935(4) 0.66029(16) 1.07385(18) 0.0555(11) Uani 1 1 d . . .
H21 H 0.7976 0.6263 1.0797 0.067 Uiso 1 1 calc R . .
C22 C 0.7941(3) 0.67964(13) 1.02623(15) 0.0448(9) Uani 1 1 d . . .
H22 H 0.7975 0.6585 1.0002 0.054 Uiso 1 1 calc R . .
C23 C 0.7896(3) 0.73022(13) 1.01823(16) 0.0428(9) Uani 1 1 d . . .
C24 C 0.9681(3) 0.83346(13) 0.91961(12) 0.0342(8) Uani 1 1 d . . .
H24 H 0.9941 0.8657 0.9233 0.041 Uiso 1 1 calc R . .
C25 C 1.0148(3) 0.78980(14) 0.90962(14) 0.0411(8) Uani 1 1 d . . .
C26 C 1.1032(3) 0.78086(14) 0.90160(14) 0.0402(8) Uani 1 1 d . . .
H26 H 1.1473 0.8069 0.9021 0.048 Uiso 1 1 calc R . .
C27 C 1.1263(3) 0.73260(14) 0.89272(15) 0.0426(9) Uani 1 1 d . . .
H27 H 1.1857 0.7264 0.8872 0.051 Uiso 1 1 calc R . .
C28 C 1.0605(3) 0.69389(13) 0.89206(14) 0.0382(8) Uani 1 1 d . . .
H28 H 1.0756 0.6617 0.8859 0.046 Uiso 1 1 calc R . .
C29 C 0.9721(3) 0.70287(13) 0.90062(14) 0.0380(8) Uani 1 1 d . . .
H29 H 0.9292 0.6767 0.9011 0.046 Uiso 1 1 calc R . .
C30 C 0.9479(3) 0.75112(13) 0.90846(15) 0.0398(8) Uani 1 1 d . . .
C31 C 0.1499(3) 0.96596(11) 0.60484(14) 0.0358(8) Uani 1 1 d . . .
H31 H 0.1563 0.9798 0.6377 0.043 Uiso 1 1 calc R . .
C32 C 0.0467(3) 0.95168(12) 0.55642(15) 0.0397(8) Uani 1 1 d . . .
C33 C -0.0654(3) 0.95236(13) 0.53955(16) 0.0414(8) Uani 1 1 d . . .
H33 H -0.0878 0.9638 0.5644 0.050 Uiso 1 1 calc R . .
C34 C -0.1437(3) 0.93599(13) 0.48569(16) 0.0439(9) Uani 1 1 d . . .
H34 H -0.2188 0.9363 0.4743 0.053 Uiso 1 1 calc R . .
C35 C -0.1100(3) 0.91911(13) 0.44864(16) 0.0432(9) Uani 1 1 d . . .
H35 H -0.1626 0.9081 0.4124 0.052 Uiso 1 1 calc R . .
C36 C 0.0024(3) 0.91858(12) 0.46559(15) 0.0366(8) Uani 1 1 d . . .
H36 H 0.0249 0.9070 0.4408 0.044 Uiso 1 1 calc R . .
C37 C 0.0809(3) 0.93538(12) 0.51962(15) 0.0358(8) Uani 1 1 d . . .
C38 C 0.4466(3) 1.03581(13) 0.57478(16) 0.0426(9) Uani 1 1 d . . .
H38 H 0.4930 1.0574 0.6038 0.051 Uiso 1 1 calc R . .
C39 C 0.4162(3) 1.03986(14) 0.51696(14) 0.0379(8) Uani 1 1 d . . .
C40 C 0.4384(3) 1.07344(14) 0.48503(16) 0.0453(9) Uani 1 1 d . . .
H40 H 0.4850 1.1003 0.5028 0.054 Uiso 1 1 calc R . .
C41 C 0.3911(3) 1.06672(14) 0.42722(16) 0.0457(9) Uani 1 1 d . . .
H41 H 0.4055 1.0891 0.4058 0.055 Uiso 1 1 calc R . .
C42 C 0.3222(3) 1.02667(15) 0.40093(16) 0.0495(10) Uani 1 1 d . . .
H42 H 0.2908 1.0223 0.3619 0.059 Uiso 1 1 calc R . .
C43 C 0.2992(3) 0.99298(13) 0.43183(15) 0.0395(8) Uani 1 1 d . . .
H43 H 0.2528 0.9661 0.4137 0.047 Uiso 1 1 calc R . .
C44 C 0.3461(3) 0.99963(12) 0.48996(15) 0.0344(7) Uani 1 1 d . . .
C45 C 0.4784(3) 0.86703(13) 0.65509(16) 0.0472(10) Uani 1 1 d . . .
H45 H 0.5255 0.8679 0.6944 0.057 Uiso 1 1 calc R . .
C46 C 0.4653(3) 0.82498(13) 0.61872(14) 0.0409(9) Uani 1 1 d . . .
C47 C 0.5108(3) 0.77778(14) 0.62433(17) 0.0537(11) Uani 1 1 d . . .
H47 H 0.5640 0.7662 0.6601 0.064 Uiso 1 1 calc R . .
C48 C 0.4770(3) 0.74836(13) 0.57693(16) 0.0438(9) Uani 1 1 d . . .
H48 H 0.5065 0.7168 0.5808 0.053 Uiso 1 1 calc R . .
C49 C 0.3988(3) 0.76586(13) 0.52344(15) 0.0413(8) Uani 1 1 d . . .
H49 H 0.3765 0.7462 0.4914 0.050 Uiso 1 1 calc R . .
C50 C 0.3540(3) 0.81296(14) 0.51794(15) 0.0425(9) Uani 1 1 d . . .
H50 H 0.3010 0.8247 0.4822 0.051 Uiso 1 1 calc R . .
C51 C 0.3880(2) 0.84229(13) 0.56542(14) 0.0338(7) Uani 1 1 d . . .
C52 C 0.7122(3) 1.16630(13) 0.66763(14) 0.0402(8) Uani 1 1 d . . .
H52 H 0.6952 1.1329 0.6597 0.048 Uiso 1 1 calc R . .
C53 C 0.6446(3) 1.20567(13) 0.63712(14) 0.0381(8) Uani 1 1 d . . .
C54 C 0.5412(3) 1.21031(14) 0.58808(16) 0.0454(9) Uani 1 1 d . . .
H54 H 0.5002 1.1822 0.5697 0.054 Uiso 1 1 calc R . .
C55 C 0.4994(3) 1.25656(14) 0.56673(15) 0.0438(9) Uani 1 1 d . . .
H55 H 0.4311 1.2596 0.5333 0.053 Uiso 1 1 calc R . .
C56 C 0.5580(3) 1.29788(14) 0.59457(16) 0.0419(9) Uani 1 1 d . . .
H56 H 0.5285 1.3290 0.5803 0.050 Uiso 1 1 calc R . .
C57 C 0.6615(3) 1.29399(13) 0.64419(14) 0.0375(8) Uani 1 1 d . . .
H57 H 0.7010 1.3223 0.6630 0.045 Uiso 1 1 calc R . .
C58 C 0.7050(3) 1.24722(13) 0.66521(14) 0.0419(9) Uani 1 1 d . . .
C59 C 0.9438(3) 1.18407(14) 0.87217(14) 0.0371(8) Uani 1 1 d . . .
H59 H 0.9570 1.1530 0.8890 0.045 Uiso 1 1 calc R . .
C60 C 0.9234(3) 1.22902(13) 0.89386(15) 0.0399(8) Uani 1 1 d . . .
C61 C 0.9092(3) 1.24041(14) 0.93909(15) 0.0395(8) Uani 1 1 d . . .
H61 H 0.9195 1.2163 0.9657 0.047 Uiso 1 1 calc R . .
C62 C 0.8795(3) 1.28786(12) 0.94439(15) 0.0380(8) Uani 1 1 d . . .
H62 H 0.8684 1.2956 0.9745 0.046 Uiso 1 1 calc R . .
C63 C 0.8659(3) 1.32428(14) 0.90550(15) 0.0446(9) Uani 1 1 d . . .
H63 H 0.8481 1.3565 0.9101 0.054 Uiso 1 1 calc R . .
C64 C 0.8788(3) 1.31250(13) 0.86029(14) 0.0389(8) Uani 1 1 d . . .
H64 H 0.8673 1.3366 0.8334 0.047 Uiso 1 1 calc R . .
C65 C 0.9091(3) 1.26452(14) 0.85420(15) 0.0407(8) Uani 1 1 d . . .
C66 C 1.1214(3) 1.19612(13) 0.74986(14) 0.0349(8) Uani 1 1 d . . .
H66 H 1.1558 1.1665 0.7505 0.042 Uiso 1 1 calc R . .
C67 C 1.1527(3) 1.24321(12) 0.74220(14) 0.0367(8) Uani 1 1 d . . .
C68 C 1.2356(3) 1.26164(12) 0.73371(13) 0.0358(8) Uani 1 1 d . . .
H68 H 1.2864 1.2402 0.7324 0.043 Uiso 1 1 calc R . .
C69 C 1.2430(3) 1.31187(14) 0.72713(16) 0.0468(9) Uani 1 1 d . . .
H69 H 1.2991 1.3241 0.7216 0.056 Uiso 1 1 calc R . .
C70 C 1.1685(3) 1.34378(14) 0.72876(16) 0.0464(9) Uani 1 1 d . . .
H70 H 1.1742 1.3776 0.7242 0.056 Uiso 1 1 calc R . .
C71 C 1.0839(3) 1.32588(13) 0.73715(15) 0.0419(9) Uani 1 1 d . . .
H71 H 1.0333 1.3475 0.7383 0.050 Uiso 1 1 calc R . .
C72 C 1.0766(3) 1.27525(14) 0.74378(15) 0.0430(9) Uani 1 1 d . . .
Fe1 Fe 0.76867(4) 0.855944(17) 0.93222(2) 0.03883(13) Uani 1 1 d . . .
Fe2 Fe 0.39412(4) 0.968383(18) 0.64725(2) 0.03468(12) Uani 1 1 d . . .
Fe3 Fe 0.94357(4) 1.151414(18) 0.76827(2) 0.03727(13) Uani 1 1 d . . .
Co1 Co 0.77263(4) 1.003525(19) 0.81339(2) 0.04608(14) Uani 1 1 d . . .
N1 N 0.6516(2) 0.81547(10) 0.87053(11) 0.0358(7) Uani 1 1 d . . .
N2 N 0.6640(2) 0.76543(10) 0.87151(11) 0.0311(6) Uani 1 1 d . . .
N3 N 0.7784(2) 0.80558(10) 0.98773(12) 0.0370(7) Uani 1 1 d . . .
N4 N 0.7832(2) 0.75668(10) 0.97570(12) 0.0351(6) Uani 1 1 d . . .
N5 N 0.8794(2) 0.81827(10) 0.92250(12) 0.0383(7) Uani 1 1 d . . .
N6 N 0.8680(2) 0.76780(11) 0.91593(12) 0.0380(7) Uani 1 1 d . . .
N7 N 0.7531(2) 0.93745(10) 0.85156(12) 0.0408(7) Uani 1 1 d . A .
N8 N 0.6063(2) 0.91554(10) 0.94755(13) 0.0388(7) Uani 1 1 d . B .
N9 N 0.9500(2) 0.91835(12) 1.02714(13) 0.0513(9) Uani 1 1 d . . .
N10 N 0.3834(2) 0.92821(11) 0.74880(13) 0.0440(7) Uani 1 1 d . . .
N11 N 0.6414(2) 0.98261(11) 0.73010(13) 0.0438(8) Uani 1 1 d . A .
N12 N 0.3678(2) 1.06920(10) 0.68642(12) 0.0376(7) Uani 1 1 d . . .
N13 N 0.4159(2) 0.90229(10) 0.62520(12) 0.0384(7) Uani 1 1 d . . .
N14 N 0.3598(2) 0.88914(11) 0.57003(12) 0.0397(7) Uani 1 1 d . . .
N15 N 0.2313(2) 0.95774(10) 0.59809(12) 0.0381(7) Uani 1 1 d . . .
N16 N 0.1923(2) 0.93968(10) 0.54552(11) 0.0358(6) Uani 1 1 d . . .
N17 N 0.3971(2) 0.99546(11) 0.58090(12) 0.0390(7) Uani 1 1 d . . .
N18 N 0.3386(2) 0.97435(11) 0.52997(12) 0.0384(7) Uani 1 1 d . . .
N19 N 0.8072(2) 1.18511(11) 0.71091(13) 0.0436(7) Uani 1 1 d . . .
N20 N 0.8024(2) 1.23461(10) 0.70965(11) 0.0314(6) Uani 1 1 d . . .
N21 N 1.0333(2) 1.20122(10) 0.75617(11) 0.0310(6) Uani 1 1 d . . .
N22 N 1.0035(2) 1.24987(10) 0.75203(11) 0.0329(6) Uani 1 1 d . . .
N23 N 0.9405(3) 1.19478(11) 0.82513(12) 0.0421(7) Uani 1 1 d . . .
N24 N 0.9204(2) 1.24403(10) 0.81328(11) 0.0336(6) Uani 1 1 d . . .
N25 N 0.8134(2) 1.07279(12) 0.78801(13) 0.0444(7) Uani 1 1 d . A .
N26 N 0.9400(2) 1.07964(10) 0.68153(12) 0.0400(7) Uani 1 1 d . . .
N27 N 1.1531(2) 1.09853(11) 0.85843(12) 0.0424(7) Uani 1 1 d . . .
Na1 Na 0.48420(11) 0.98728(5) 0.92798(6) 0.0475(4) Uani 1 1 d . . .
O1 O 0.632(3) 1.0442(11) 0.8142(11) 0.042(3) Uani 0.50 1 d P A 1
H1A H 0.5698 1.0384 0.7843 0.050 Uiso 0.50 1 d PR A 1
H1B H 0.6430 1.0751 0.8178 0.050 Uiso 0.50 1 d PR A 1
O2 O 0.8811(2) 1.02374(9) 0.90343(10) 0.0445(6) Uani 1 1 d . A .
H2A H 0.9469 1.0137 0.9151 0.053 Uiso 1 1 d R . .
H2B H 0.8813 1.0549 0.9068 0.053 Uiso 1 1 d R . .
O3 O 0.902(3) 0.9707(10) 0.8072(12) 0.050(5) Uani 0.50 1 d P A 1
H3A H 0.9629 0.9869 0.8230 0.060 Uiso 0.50 1 d PR A 1
H3B H 0.8867 0.9590 0.7751 0.060 Uiso 0.50 1 d PR A 1
O4 O 0.3487(15) 1.0542(8) 0.8957(8) 0.045(4) Uani 0.50 1 d P B 1
H4A H 0.2871 1.0423 0.8892 0.054 Uiso 0.50 1 d PR B 1
H4B H 0.3704 1.0760 0.9216 0.054 Uiso 0.50 1 d PR B 1
O5 O 0.610(2) 1.0416(14) 0.9326(14) 0.054(7) Uani 0.50 1 d P B 1
H5A H 0.6703 1.0260 0.9431 0.065 Uiso 0.50 1 d PR B 1
H5B H 0.6214 1.0645 0.9562 0.065 Uiso 0.50 1 d PR B 1
O6 O 0.344(6) 0.926(2) 0.899(2) 0.057(12) Uani 0.50 1 d P B 1
H6A H 0.3008 0.9273 0.8633 0.068 Uiso 0.50 1 d PR B 1
H6B H 0.3737 0.8976 0.9083 0.068 Uiso 0.50 1 d PR B 1
O7 O 0.485(4) 0.9878(18) 0.834(2) 0.050(7) Uani 0.50 1 d P B 1
H7A H 0.4616 1.0157 0.8187 0.060 Uiso 0.50 1 d PR B 1
H7B H 0.4418 0.9653 0.8128 0.060 Uiso 0.50 1 d PR B 1
O8 O 0.5221(17) 0.9379(9) 1.0189(10) 0.037(3) Uani 0.50 1 d P . 1
H8A H 0.4640 0.9142 1.0112 0.045 Uiso 0.50 1 d PR . 1
H8B H 0.5941 0.9218 1.0377 0.045 Uiso 0.50 1 d PR . 1
O9 O 0.1830(6) 0.9325(3) 0.7646(3) 0.050(2) Uani 0.30 1 d P . .
H9A H 0.1537 0.9502 0.7792 0.060 Uiso 0.30 1 d PR . .
H9B H 0.1799 0.9477 0.7366 0.060 Uiso 0.30 1 d PR . .
O10 O 0.2551(7) 0.0972(3) 0.7383(3) 0.044(2) Uani 0.30 1 d P . .
H10A H 0.1915 0.0860 0.7140 0.053 Uiso 0.30 1 d PR . .
H10B H 0.3026 0.0887 0.7291 0.053 Uiso 0.30 1 d PR . .
O11 O 0.4094(5) 0.1132(2) 0.7980(3) 0.0459(16) Uani 0.40 1 d P . .
H11A H 0.4457 0.0864 0.8101 0.055 Uiso 0.40 1 d PR . .
H11B H 0.4399 0.1313 0.7844 0.055 Uiso 0.40 1 d PR . .
O12 O 0.1705(5) 1.0015(3) 0.9211(3) 0.0318(17) Uani 0.30 1 d P . .
H12A H 0.1786 0.9710 0.9169 0.038 Uiso 0.30 1 d PR . .
H12B H 0.1224 1.0050 0.9312 0.038 Uiso 0.30 1 d PR . .
O13 O 1.0031(6) 0.4064(3) 0.8191(3) 0.043(2) Uani 0.30 1 d P . .
H13A H 1.0118 0.4374 0.8244 0.051 Uiso 0.30 1 d PR . .
H13B H 0.9399 0.3982 0.8140 0.051 Uiso 0.30 1 d PR . .
O14 O 0.3372(5) 0.6281(2) 0.5519(3) 0.0490(17) Uani 0.40 1 d P . .
H14A H 0.3470 0.6080 0.5310 0.059 Uiso 0.40 1 d PR . .
H14B H 0.2896 0.6497 0.5312 0.059 Uiso 0.40 1 d PR . .
O1' O 0.634(3) 1.0381(12) 0.8267(11) 0.050(5) Uani 0.50 1 d P A 2
H1C H 0.5716 1.0323 0.7968 0.061 Uiso 0.50 1 d PR A 2
H1D H 0.6448 1.0691 0.8303 0.061 Uiso 0.50 1 d PR A 2
O3' O 0.922(3) 0.9661(9) 0.8130(12) 0.049(5) Uani 0.50 1 d P A 2
H3C H 0.9825 0.9823 0.8288 0.058 Uiso 0.50 1 d PR A 2
H3D H 0.9063 0.9544 0.7809 0.058 Uiso 0.50 1 d PR A 2
O4' O 0.3573(13) 1.0446(8) 0.9016(8) 0.046(4) Uani 0.50 1 d P B 2
H4C H 0.3490 1.0576 0.8714 0.055 Uiso 0.50 1 d PR B 2
H4D H 0.2957 1.0326 0.8951 0.055 Uiso 0.50 1 d PR B 2
O5' O 0.614(2) 1.0370(14) 0.9319(14) 0.046(6) Uani 0.50 1 d P B 2
H5C H 0.6252 1.0599 0.9555 0.056 Uiso 0.50 1 d PR B 2
H5D H 0.6741 1.0213 0.9427 0.056 Uiso 0.50 1 d PR B 2
O6' O 0.336(6) 0.926(2) 0.898(2) 0.059(10) Uani 0.50 1 d P B 2
H6C H 0.2928 0.9270 0.8626 0.070 Uiso 0.50 1 d PR B 2
H6D H 0.3657 0.8973 0.9077 0.070 Uiso 0.50 1 d PR B 2
O7' O 0.480(4) 0.9907(17) 0.841(2) 0.047(5) Uani 0.50 1 d P B 2
H7C H 0.5452 0.9858 0.8472 0.056 Uiso 0.50 1 d PR B 2
H7D H 0.4368 0.9681 0.8195 0.056 Uiso 0.50 1 d PR B 2
O8' O 0.5228(18) 0.9491(9) 1.0137(10) 0.055(6) Uani 0.50 1 d P . 2
H8C H 0.5958 0.9339 1.0321 0.066 Uiso 0.50 1 d PR . 2
H8D H 0.4680 0.9238 1.0066 0.066 Uiso 0.50 1 d 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'
Co Co 0.3494 0.9721 '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 109.6(2) . . ?
N6 B1 N2 107.0(2) . . ?
N4 B1 N2 106.9(2) . . ?
N6 B1 H1 110.9 . . ?
N4 B1 H1 111.3 . . ?
N2 B1 H1 111.0 . . ?
N14 B2 N16 108.2(3) . . ?
N14 B2 N18 108.8(2) . . ?
N16 B2 N18 104.9(2) . . ?
N14 B2 H2 111.8 . . ?
N16 B2 H2 110.8 . . ?
N18 B2 H2 112.1 . . ?
N22 B3 N20 109.0(3) . . ?
N22 B3 N24 108.0(2) . . ?
N20 B3 N24 105.6(3) . . ?
N22 B3 H3 111.1 . . ?
N20 B3 H3 111.3 . . ?
N24 B3 H3 111.7 . . ?
N8 C1 Fe1 176.5(3) . . ?
N7 C2 Fe1 174.1(3) . . ?
N9 C3 Fe1 177.9(3) . . ?
N11 C4 Fe2 176.4(3) . . ?
N12 C5 Fe2 176.0(3) . . ?
N10 C6 Fe2 178.5(3) . . ?
N25 C7 Fe3 179.4(3) . . ?
N26 C8 Fe3 176.9(3) . . ?
N27 C9 Fe3 178.5(3) . . ?
N1 C10 C11 109.0(3) . . ?
N1 C10 H10 125.5 . . ?
C11 C10 H10 125.5 . . ?
C10 C11 C12 136.0(3) . . ?
C10 C11 C16 104.0(3) . . ?
C12 C11 C16 120.0(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N2 C16 C15 129.8(3) . . ?
N2 C16 C11 110.7(3) . . ?
C15 C16 C11 119.5(3) . . ?
N3 C17 C18 107.4(3) . . ?
N3 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
C19 C18 C23 120.7(4) . . ?
C19 C18 C17 134.5(4) . . ?
C23 C18 C17 104.8(3) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N4 C23 C22 130.5(3) . . ?
N4 C23 C18 109.4(3) . . ?
C22 C23 C18 119.9(4) . . ?
N5 C24 C25 106.3(3) . . ?
N5 C24 H24 126.9 . . ?
C25 C24 H24 126.9 . . ?
C26 C25 C30 120.6(3) . . ?
C26 C25 C24 134.5(3) . . ?
C30 C25 C24 104.8(3) . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N6 C30 C29 129.7(3) . . ?
N6 C30 C25 110.7(3) . . ?
C29 C30 C25 119.7(3) . . ?
N15 C31 C32 112.4(3) . . ?
N15 C31 H31 123.8 . . ?
C32 C31 H31 123.8 . . ?
C37 C32 C33 120.6(3) . . ?
C37 C32 C31 101.4(3) . . ?
C33 C32 C31 137.9(3) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N16 C37 C32 108.9(3) . . ?
N16 C37 C36 131.5(3) . . ?
C32 C37 C36 119.5(3) . . ?
N17 C38 C39 108.5(3) . . ?
N17 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
C40 C39 C44 119.7(3) . . ?
C40 C39 C38 135.2(3) . . ?
C44 C39 C38 105.1(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
N18 C44 C43 132.8(3) . . ?
N18 C44 C39 107.0(3) . . ?
C43 C44 C39 120.1(3) . . ?
N13 C45 C46 109.9(3) . . ?
N13 C45 H45 125.0 . . ?
C46 C45 H45 125.0 . . ?
C51 C46 C47 119.6(3) . . ?
C51 C46 C45 102.3(3) . . ?
C47 C46 C45 138.0(3) . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
N14 C51 C46 109.2(3) . . ?
N14 C51 C50 130.4(3) . . ?
C46 C51 C50 120.4(3) . . ?
N19 C52 C53 107.7(3) . . ?
N19 C52 H52 126.2 . . ?
C53 C52 H52 126.2 . . ?
C58 C53 C52 104.7(3) . . ?
C58 C53 C54 120.4(3) . . ?
C52 C53 C54 134.9(3) . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
N20 C58 C53 110.7(3) . . ?
N20 C58 C57 129.7(3) . . ?
C53 C58 C57 119.6(3) . . ?
N23 C59 C60 107.6(3) . . ?
N23 C59 H59 126.2 . . ?
C60 C59 H59 126.2 . . ?
C61 C60 C65 121.0(3) . . ?
C61 C60 C59 134.6(3) . . ?
C65 C60 C59 104.2(3) . . ?
C62 C61 C60 119.3(3) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 120.8(4) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 119.5(4) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 120.5(3) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
N24 C65 C60 109.6(3) . . ?
N24 C65 C64 131.3(3) . . ?
C60 C65 C64 118.9(3) . . ?
N21 C66 C67 107.8(3) . . ?
N21 C66 H66 126.1 . . ?
C67 C66 H66 126.1 . . ?
C68 C67 C72 120.0(3) . . ?
C68 C67 C66 134.9(3) . . ?
C72 C67 C66 105.1(3) . . ?
C69 C68 C67 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.4(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 119.1(3) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
N22 C72 C67 110.3(3) . . ?
N22 C72 C71 129.6(3) . . ?
C67 C72 C71 120.1(4) . . ?
C1 Fe1 C2 87.09(15) . . ?
C1 Fe1 C3 88.83(15) . . ?
C2 Fe1 C3 87.83(16) . . ?
C1 Fe1 N1 92.00(11) . . ?
C2 Fe1 N1 91.60(10) . . ?
C3 Fe1 N1 178.96(11) . . ?
C1 Fe1 N5 178.86(11) . . ?
C2 Fe1 N5 91.77(10) . . ?
C3 Fe1 N5 91.03(10) . . ?
N1 Fe1 N5 88.12(11) . . ?
C1 Fe1 N3 91.55(11) . . ?
C2 Fe1 N3 178.63(10) . . ?
C3 Fe1 N3 91.97(11) . . ?
N1 Fe1 N3 88.62(12) . . ?
N5 Fe1 N3 89.59(12) . . ?
C4 Fe2 C5 86.77(16) . . ?
C4 Fe2 C6 87.47(15) . . ?
C5 Fe2 C6 87.77(17) . . ?
C4 Fe2 N13 92.34(11) . . ?
C5 Fe2 N13 179.00(13) . . ?
C6 Fe2 N13 91.74(11) . . ?
C4 Fe2 N17 93.85(11) . . ?
C5 Fe2 N17 91.73(13) . . ?
C6 Fe2 N17 178.57(11) . . ?
N13 Fe2 N17 88.78(13) . . ?
C4 Fe2 N15 177.03(11) . . ?
C5 Fe2 N15 92.93(11) . . ?
C6 Fe2 N15 89.57(11) . . ?
N13 Fe2 N15 87.93(11) . . ?
N17 Fe2 N15 89.11(12) . . ?
C8 Fe3 C7 86.01(15) . . ?
C8 Fe3 N23 177.53(10) . . ?
C7 Fe3 N23 91.55(11) . . ?
C8 Fe3 C9 88.52(15) . . ?
C7 Fe3 C9 87.13(15) . . ?
N23 Fe3 C9 91.77(12) . . ?
C8 Fe3 N19 92.49(10) . . ?
C7 Fe3 N19 92.11(10) . . ?
N23 Fe3 N19 87.18(13) . . ?
C9 Fe3 N19 178.69(12) . . ?
C8 Fe3 N21 92.79(10) . . ?
C7 Fe3 N21 177.95(10) . . ?
N23 Fe3 N21 89.66(12) . . ?
C9 Fe3 N21 91.17(11) . . ?
N19 Fe3 N21 89.60(12) . . ?
O3 Co1 N11 96.5(7) . . ?
O3 Co1 N7 90.8(8) . . ?
N11 Co1 N7 92.44(12) . . ?
O3 Co1 N25 87.8(8) . . ?
N11 Co1 N25 96.43(12) . . ?
N7 Co1 N25 171.12(11) . . ?
O3 Co1 O2 93.5(7) . . ?
N11 Co1 O2 168.42(12) . . ?
N7 Co1 O2 81.47(10) . . ?
N25 Co1 O2 89.85(10) . . ?
O3 Co1 O1 174.7(10) . . ?
N11 Co1 O1 81.8(8) . . ?
N7 Co1 O1 94.3(6) . . ?
N25 Co1 O1 87.4(7) . . ?
O2 Co1 O1 88.8(7) . . ?
O3 Co1 O3' 3.8(15) . . ?
N11 Co1 O3' 99.7(6) . . ?
N7 Co1 O3' 88.5(7) . . ?
N25 Co1 O3' 89.6(7) . . ?
O2 Co1 O3' 90.1(6) . . ?
O1 Co1 O3' 176.8(9) . . ?
O3 Co1 O1' 176.1(10) . . ?
N11 Co1 O1' 86.4(8) . . ?
N7 Co1 O1' 86.5(6) . . ?
N25 Co1 O1' 94.4(7) . . ?
O2 Co1 O1' 83.4(8) . . ?
O1 Co1 O1' 8.9(10) . . ?
O3' Co1 O1' 172.3(9) . . ?
C10 N1 N2 108.8(2) . . ?
C10 N1 Fe1 131.81(18) . . ?
N2 N1 Fe1 119.40(18) . . ?
C16 N2 N1 107.4(2) . . ?
C16 N2 B1 134.7(2) . . ?
N1 N2 B1 117.5(2) . . ?
C17 N3 N4 110.7(2) . . ?
C17 N3 Fe1 131.17(18) . . ?
N4 N3 Fe1 118.1(2) . . ?
C23 N4 N3 107.5(2) . . ?
C23 N4 B1 133.3(2) . . ?
N3 N4 B1 119.1(2) . . ?
C24 N5 N6 110.1(2) . . ?
C24 N5 Fe1 131.04(18) . . ?
N6 N5 Fe1 118.8(2) . . ?
C30 N6 N5 108.1(2) . . ?
C30 N6 B1 133.5(2) . . ?
N5 N6 B1 118.4(2) . . ?
C2 N7 Co1 169.1(2) . . ?
C1 N8 Na1 152.9(2) . . ?
C4 N11 Co1 151.0(2) . . ?
C45 N13 N14 109.9(2) . . ?
C45 N13 Fe2 130.66(19) . . ?
N14 N13 Fe2 119.4(2) . . ?
N13 N14 C51 108.6(2) . . ?
N13 N14 B2 118.9(2) . . ?
C51 N14 B2 132.4(2) . . ?
C31 N15 N16 108.2(2) . . ?
C31 N15 Fe2 133.17(19) . . ?
N16 N15 Fe2 118.6(2) . . ?
N15 N16 C37 109.1(2) . . ?
N15 N16 B2 118.5(2) . . ?
C37 N16 B2 132.3(2) . . ?
N18 N17 C38 107.5(2) . . ?
N18 N17 Fe2 120.7(2) . . ?
C38 N17 Fe2 131.73(19) . . ?
N17 N18 C44 111.8(2) . . ?
N17 N18 B2 117.0(2) . . ?
C44 N18 B2 131.2(2) . . ?
N20 N19 C52 109.9(2) . . ?
N20 N19 Fe3 119.8(2) . . ?
C52 N19 Fe3 130.2(2) . . ?
C58 N20 N19 107.1(2) . . ?
C58 N20 B3 134.8(2) . . ?
N19 N20 B3 118.1(2) . . ?
C66 N21 N22 110.6(3) . . ?
C66 N21 Fe3 131.0(2) . . ?
N22 N21 Fe3 118.5(2) . . ?
C72 N22 N21 106.3(3) . . ?
C72 N22 B3 134.8(3) . . ?
N21 N22 B3 118.9(2) . . ?
C59 N23 N24 110.7(3) . . ?
C59 N23 Fe3 130.23(19) . . ?
N24 N23 Fe3 118.7(2) . . ?
C65 N24 N23 107.9(3) . . ?
C65 N24 B3 133.4(3) . . ?
N23 N24 B3 118.3(2) . . ?
C7 N25 Co1 160.8(2) . . ?
O4' Na1 O5' 95.4(9) . . ?
O4' Na1 O5 92.1(9) . . ?
O5' Na1 O5 3.5(16) . . ?
O4' Na1 O7' 92.2(12) . . ?
O5' Na1 O7' 68.1(15) . . ?
O5 Na1 O7' 69.5(15) . . ?
O4' Na1 O8' 112.2(8) . . ?
O5' Na1 O8' 116.6(10) . . ?
O5 Na1 O8' 116.9(10) . . ?
O7' Na1 O8' 153.8(12) . . ?
O4' Na1 O6 89.4(19) . . ?
O5' Na1 O6 163(2) . . ?
O5 Na1 O6 165(2) . . ?
O7' Na1 O6 96(2) . . ?
O8' Na1 O6 76.1(17) . . ?
O4' Na1 O8' 53.5(7) . 3_677 ?
O5' Na1 O8' 80.7(11) . 3_677 ?
O5 Na1 O8' 77.6(11) . 3_677 ?
O7' Na1 O8' 131.3(13) . 3_677 ?
O8' Na1 O8' 73.7(9) . 3_677 ?
O6 Na1 O8' 115(2) . 3_677 ?
O4' Na1 O4 3.8(10) . . ?
O5' Na1 O4 91.9(8) . . ?
O5 Na1 O4 88.7(9) . . ?
O7' Na1 O4 89.3(12) . . ?
O8' Na1 O4 115.4(7) . . ?
O6 Na1 O4 92.2(19) . . ?
O8' Na1 O4 54.3(7) 3_677 . ?
O4' Na1 O6' 87.9(19) . . ?
O5' Na1 O6' 164(2) . . ?
O5 Na1 O6' 166(2) . . ?
O7' Na1 O6' 96(2) . . ?
O8' Na1 O6' 76.0(16) . . ?
O6 Na1 O6' 2(4) . . ?
O8' Na1 O6' 113(2) 3_677 . ?
O4 Na1 O6' 90.7(18) . . ?
O4' Na1 N8 172.0(4) . . ?
O5' Na1 N8 90.4(7) . . ?
O5 Na1 N8 93.8(8) . . ?
O7' Na1 N8 84.8(11) . . ?
O8' Na1 N8 69.7(5) . . ?
O6 Na1 N8 83.5(19) . . ?
O8' Na1 N8 133.3(6) 3_677 . ?
O4 Na1 N8 172.4(4) . . ?
O6' Na1 N8 85.1(18) . . ?
O4' Na1 O8 50.2(7) . 3_677 ?
O5' Na1 O8 75.5(10) . 3_677 ?
O5 Na1 O8 72.3(10) . 3_677 ?
O7' Na1 O8 124.1(13) . 3_677 ?
O8' Na1 O8 80.7(6) . 3_677 ?
O6 Na1 O8 119(2) . 3_677 ?
O8' Na1 O8 7.2(11) 3_677 3_677 ?
O4 Na1 O8 50.5(7) . 3_677 ?
O6' Na1 O8 118(2) . 3_677 ?
N8 Na1 O8 137.1(6) . 3_677 ?
O4' Na1 O7 94.6(12) . . ?
O5' Na1 O7 68.2(14) . . ?
O5 Na1 O7 69.7(14) . . ?
O7' Na1 O7 2(2) . . ?
O8' Na1 O7 151.5(12) . . ?
O6 Na1 O7 95(2) . . ?
O8' Na1 O7 133.3(12) 3_677 . ?
O4 Na1 O7 91.8(11) . . ?
O6' Na1 O7 96(2) . . ?
N8 Na1 O7 82.4(11) . . ?
O8 Na1 O7 126.1(12) 3_677 . ?
O4' Na1 H5A 110.0 . . ?
O5' Na1 H5A 14.7 . . ?
O5 Na1 H5A 17.9 . . ?
O7' Na1 H5A 70.1 . . ?
O8' Na1 H5A 107.9 . . ?
O6 Na1 H5A 155.8 . . ?
O8' Na1 H5A 88.8 3_677 . ?
O4 Na1 H5A 106.6 . . ?
O6' Na1 H5A 157.4 . . ?
N8 Na1 H5A 76.0 . . ?
O8 Na1 H5A 84.9 3_677 . ?
O7 Na1 H5A 69.6 . . ?
O4' Na1 H5B 83.4 . . ?
O5' Na1 H5B 20.1 . . ?
O5 Na1 H5B 17.2 . . ?
O7' Na1 H5B 84.7 . . ?
O8' Na1 H5B 106.7 . . ?
O6 Na1 H5B 172.8 . . ?
O8' Na1 H5B 60.6 3_677 . ?
O4 Na1 H5B 80.6 . . ?
O6' Na1 H5B 171.2 . . ?
N8 Na1 H5B 103.7 . . ?
O8 Na1 H5B 55.6 3_677 . ?
O7 Na1 H5B 85.3 . . ?
H5A Na1 H5B 30.3 . . ?
O4' Na1 H4C 18.3 . . ?
O5' Na1 H4C 85.1 . . ?
O5 Na1 H4C 82.3 . . ?
O7' Na1 H4C 74.3 . . ?
O8' Na1 H4C 130.4 . . ?
O6 Na1 H4C 94.9 . . ?
O8' Na1 H4C 66.4 3_677 . ?
O4 Na1 H4C 15.1 . . ?
O6' Na1 H4C 93.6 . . ?
N8 Na1 H4C 158.9 . . ?
O8 Na1 H4C 61.4 3_677 . ?
O7 Na1 H4C 76.8 . . ?
H5A Na1 H4C 99.6 . . ?
H5B Na1 H4C 78.2 . . ?
O4' Na1 H4D 17.6 . . ?
O5' Na1 H4D 112.9 . . ?
O5 Na1 H4D 109.7 . . ?
O7' Na1 H4D 97.5 . . ?
O8' Na1 H4D 103.3 . . ?
O6 Na1 H4D 72.2 . . ?
O8' Na1 H4D 61.0 3_677 . ?
O4 Na1 H4D 21.0 . . ?
O6' Na1 H4D 70.7 . . ?
N8 Na1 H4D 155.7 . . ?
O8 Na1 H4D 59.9 3_677 . ?
O7 Na1 H4D 99.7 . . ?
H5A Na1 H4D 127.6 . . ?
H5B Na1 H4D 100.6 . . ?
H4C Na1 H4D 31.0 . . ?
O4' Na1 H5C 86.0 . . ?
O5' Na1 H5C 18.0 . . ?
O5 Na1 H5C 15.3 . . ?
O7' Na1 H5C 83.7 . . ?
O8' Na1 H5C 106.6 . . ?
O6 Na1 H5C 175.2 . . ?
O8' Na1 H5C 62.9 3_677 . ?
O4 Na1 H5C 83.1 . . ?
O6' Na1 H5C 173.8 . . ?
N8 Na1 H5C 101.1 . . ?
O8 Na1 H5C 58.0 3_677 . ?
O7 Na1 H5C 84.2 . . ?
H5A Na1 H5C 27.6 . . ?
H5B Na1 H5C 2.7 . . ?
H4C Na1 H5C 80.4 . . ?
H4D Na1 H5C 103.2 . . ?
O4' Na1 H5D 112.9 . . ?
O5' Na1 H5D 17.5 . . ?
O5 Na1 H5D 20.8 . . ?
O7' Na1 H5D 69.5 . . ?
O8' Na1 H5D 107.2 . . ?
O6 Na1 H5D 152.9 . . ?
O8' Na1 H5D 91.4 3_677 . ?
O4 Na1 H5D 109.4 . . ?
O6' Na1 H5D 154.6 . . ?
N8 Na1 H5D 73.1 . . ?
O8 Na1 H5D 87.6 3_677 . ?
O7 Na1 H5D 68.8 . . ?
H5A Na1 H5D 3.0 . . ?
H5B Na1 H5D 33.3 . . ?
H4C Na1 H5D 102.1 . . ?
H4D Na1 H5D 130.4 . . ?
H5C Na1 H5D 30.6 . . ?
Co1 O1 H1A 111.7 . . ?
Co1 O1 H1B 111.7 . . ?
H1A O1 H1B 109.5 . . ?
Co1 O1 H1C 117.4 . . ?
H1B O1 H1C 123.1 . . ?
Co1 O1 H1D 118.2 . . ?
H1A O1 H1D 122.6 . . ?
H1C O1 H1D 124.4 . . ?
Co1 O2 H2A 109.9 . . ?
Co1 O2 H2B 109.3 . . ?
H2A O2 H2B 109.4 . . ?
Co1 O3 H3A 114.8 . . ?
Co1 O3 H3B 117.3 . . ?
H3A O3 H3B 112.5 . . ?
Co1 O3 H3C 124.5 . . ?
H3B O3 H3C 110.2 . . ?
Co1 O3 H3D 134.5 . . ?
H3A O3 H3D 102.4 . . ?
H3C O3 H3D 97.0 . . ?
Na1 O4 H4A 108.2 . . ?
Na1 O4 H4B 109.3 . . ?
H4A O4 H4B 109.5 . . ?
Na1 O4 H4C 93.8 . . ?
H4A O4 H4C 111.1 . . ?
H4B O4 H4C 123.2 . . ?
Na1 O4 H4D 90.3 . . ?
H4B O4 H4D 113.2 . . ?
H4C O4 H4D 118.0 . . ?
Na1 O5 H5A 108.0 . . ?
Na1 O5 H5B 111.1 . . ?
H5A O5 H5B 109.7 . . ?
Na1 O5 H5C 111.5 . . ?
H5A O5 H5C 103.9 . . ?
Na1 O5 H5D 103.3 . . ?
H5B O5 H5D 114.3 . . ?
H5C O5 H5D 108.4 . . ?
Na1 O6 H6A 109.7 . . ?
Na1 O6 H6B 109.4 . . ?
H6A O6 H6B 109.6 . . ?
Na1 O6 H6C 114.4 . . ?
H6B O6 H6C 111.0 . . ?
Na1 O6 H6D 116.0 . . ?
H6A O6 H6D 108.2 . . ?
H6C O6 H6D 108.8 . . ?
Na1 O7 H7A 108.5 . . ?
Na1 O7 H7B 108.00 . . ?
H7A O7 H7B 109.4 . . ?
Na1 O7 H7C 95.00 . . ?
H7A O7 H7C 111.1 . . ?
H7B O7 H7C 121.1 . . ?
Na1 O7 H7D 94.6 . . ?
H7A O7 H7D 109.2 . . ?
H7C O7 H7D 132.0 . . ?
Na1 O8 Na1 94.9(8) 3_677 . ?
Na1 O8 H8A 112.8 3_677 . ?
Na1 O8 H8A 112.8 . . ?
Na1 O8 H8B 112.8 3_677 . ?
Na1 O8 H8B 112.8 . . ?
H8A O8 H8B 110.2 . . ?
Na1 O8 H8C 103.4 3_677 . ?
Na1 O8 H8C 94.6 . . ?
H8A O8 H8C 131.4 . . ?
Na1 O8 H8D 110.1 3_677 . ?
Na1 O8 H8D 99.3 . . ?
H8B O8 H8D 122.7 . . ?
H8C O8 H8D 142.3 . . ?
H9A O9 H9B 109.4 . . ?
H10A O10 H10B 109.8 . . ?
H11A O11 H11B 109.3 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 109.5 . . ?
H14A O14 H14B 109.6 . . ?
Co1 O1' H1A 98.1 . . ?
Co1 O1' H1B 97.7 . . ?
H1A O1' H1B 82.9 . . ?
Co1 O1' H1C 107.4 . . ?
H1B O1' H1C 98.1 . . ?
Co1 O1' H1D 107.0 . . ?
H1A O1' H1D 97.3 . . ?
H1C O1' H1D 109.5 . . ?
Co1 O3' H3A 101.2 . . ?
Co1 O3' H3B 97.2 . . ?
H3A O3' H3B 116.4 . . ?
Co1 O3' H3C 116.0 . . ?
H3B O3' H3C 120.6 . . ?
Co1 O3' H3D 113.9 . . ?
H3A O3' H3D 113.9 . . ?
H3C O3' H3D 112.5 . . ?
Na1 O4' H4A 130.6 . . ?
Na1 O4' H4B 122.9 . . ?
H4A O4' H4B 97.8 . . ?
Na1 O4' H4C 107.7 . . ?
H4A O4' H4C 94.7 . . ?
H4B O4' H4C 94.1 . . ?
Na1 O4' H4D 111.5 . . ?
H4B O4' H4D 109.4 . . ?
H4C O4' H4D 109.4 . . ?
Na1 O5' H5A 116.6 . . ?
Na1 O5' H5B 107.7 . . ?
H5A O5' H5B 107.6 . . ?
Na1 O5' H5C 108.3 . . ?
H5A O5' H5C 103.3 . . ?
Na1 O5' H5D 110.9 . . ?
H5B O5' H5D 113.8 . . ?
H5C O5' H5D 109.4 . . ?
Na1 O6' H6A 106.00 . . ?
Na1 O6' H6B 101.9 . . ?
H6A O6' H6B 108.0 . . ?
Na1 O6' H6C 111.00 . . ?
H6B O6' H6C 110.5 . . ?
Na1 O6' H6D 108.0 . . ?
H6A O6' H6D 107.8 . . ?
H6C O6' H6D 109.6 . . ?
Na1 O7' H7A 126.7 . . ?
Na1 O7' H7B 120.1 . . ?
H7A O7' H7B 98.5 . . ?
Na1 O7' H7C 108.7 . . ?
H7A O7' H7C 99.4 . . ?
H7B O7' H7C 98.5 . . ?
Na1 O7' H7D 108.7 . . ?
H7A O7' H7D 102.7 . . ?
H7C O7' H7D 109.7 . . ?
Na1 O8' Na1 106.3(9) . 3_677 ?
Na1 O8' H8A 118.1 . . ?
Na1 O8' H8A 109.9 3_677 . ?
Na1 O8' H8B 123.1 . . ?
Na1 O8' H8B 113.9 3_677 . ?
H8A O8' H8B 84.2 . . ?
Na1 O8' H8C 110.5 . . ?
Na1 O8' H8C 110.5 3_677 . ?
H8A O8' H8C 101.6 . . ?
Na1 O8' H8D 110.5 . . ?
Na1 O8' H8D 110.5 3_677 . ?
H8B O8' H8D 91.6 . . ?
H8C O8' H8D 108.7 . . ?
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
B1 N6 1.509(4) . ?
B1 N4 1.511(4) . ?
B1 N2 1.560(3) . ?
B1 H1 0.9764 . ?
B2 N14 1.516(4) . ?
B2 N16 1.557(4) . ?
B2 N18 1.559(4) . ?
B2 H2 0.9765 . ?
B3 N22 1.502(4) . ?
B3 N20 1.531(4) . ?
B3 N24 1.553(4) . ?
B3 H3 0.9766 . ?
C1 N8 1.123(4) . ?
C1 Fe1 1.856(4) . ?
C2 N7 1.137(4) . ?
C2 Fe1 1.905(4) . ?
C3 N9 1.103(3) . ?
C3 Fe1 1.947(3) . ?
C4 N11 1.157(3) . ?
C4 Fe2 1.887(3) . ?
C5 N12 1.124(4) . ?
C5 Fe2 1.892(4) . ?
C6 N10 1.123(4) . ?
C6 Fe2 1.921(4) . ?
C7 N25 1.082(4) . ?
C7 Fe3 1.934(4) . ?
C8 N26 1.107(4) . ?
C8 Fe3 1.930(4) . ?
C9 N27 1.090(3) . ?
C9 Fe3 1.967(3) . ?
C10 N1 1.341(3) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C16 1.393(4) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.319(3) . ?
C17 N3 1.315(4) . ?
C17 C18 1.419(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(6) . ?
C18 C23 1.403(5) . ?
C19 C20 1.401(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(5) . ?
C22 H22 0.9300 . ?
C23 N4 1.324(4) . ?
C24 N5 1.344(4) . ?
C24 C25 1.439(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 N6 1.311(4) . ?
C31 N15 1.260(4) . ?
C31 C32 1.428(5) . ?
C31 H31 0.9300 . ?
C32 C37 1.382(5) . ?
C32 C33 1.390(5) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(5) . ?
C36 H36 0.9300 . ?
C37 N16 1.348(3) . ?
C38 N17 1.346(4) . ?
C38 C39 1.412(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(5) . ?
C39 C44 1.397(4) . ?
C40 C41 1.376(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(5) . ?
C43 H43 0.9300 . ?
C44 N18 1.334(4) . ?
C45 N13 1.269(4) . ?
C45 C46 1.456(5) . ?
C45 H45 0.9300 . ?
C46 C51 1.379(4) . ?
C46 C47 1.398(5) . ?
C47 C48 1.379(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.379(5) . ?
C50 H50 0.9300 . ?
C51 N14 1.350(3) . ?
C52 N19 1.350(3) . ?
C52 C53 1.385(5) . ?
C52 H52 0.9300 . ?
C53 C58 1.379(5) . ?
C53 C54 1.389(5) . ?
C54 C55 1.377(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.364(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.395(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.393(5) . ?
C57 H57 0.9300 . ?
C58 N20 1.328(3) . ?
C59 N23 1.291(3) . ?
C59 C60 1.441(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.378(5) . ?
C60 C65 1.381(5) . ?
C61 C62 1.377(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.386(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.369(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.399(5) . ?
C64 H64 0.9300 . ?
C65 N24 1.323(5) . ?
C66 N21 1.332(4) . ?
C66 C67 1.395(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.383(5) . ?
C67 C72 1.388(5) . ?
C68 C69 1.379(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.369(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.398(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.390(5) . ?
C71 H71 0.9300 . ?
C72 N22 1.340(5) . ?
Fe1 N1 1.976(3) . ?
Fe1 N5 1.977(3) . ?
Fe1 N3 1.987(3) . ?
Fe2 N13 1.956(3) . ?
Fe2 N17 1.969(3) . ?
Fe2 N15 1.989(3) . ?
Fe3 N23 1.959(3) . ?
Fe3 N19 1.970(3) . ?
Fe3 N21 1.976(3) . ?
Co1 O3 2.10(3) . ?
Co1 N11 2.147(3) . ?
Co1 N7 2.151(3) . ?
Co1 N25 2.168(3) . ?
Co1 O2 2.200(2) . ?
Co1 O1 2.26(3) . ?
Co1 O3' 2.32(3) . ?
Co1 O1' 2.34(4) . ?
N1 N2 1.361(4) . ?
N3 N4 1.371(4) . ?
N5 N6 1.374(4) . ?
N8 Na1 2.454(3) . ?
N13 N14 1.343(4) . ?
N15 N16 1.339(4) . ?
N17 N18 1.329(4) . ?
N19 N20 1.338(4) . ?
N21 N22 1.366(4) . ?
N23 N24 1.364(4) . ?
Na1 O4' 2.18(2) . ?
Na1 O5' 2.21(4) . ?
Na1 O5 2.24(4) . ?
Na1 O7' 2.34(5) . ?
Na1 O8' 2.35(2) . ?
Na1 O6 2.37(7) . ?
Na1 O8' 2.37(2) 3_677 ?
Na1 O4 2.44(2) . ?
Na1 O6' 2.45(7) . ?
Na1 O8 2.51(2) 3_677 ?
Na1 O7 2.55(6) . ?
Na1 H5A 2.6336 . ?
Na1 H5B 2.6693 . ?
Na1 H4C 2.5687 . ?
Na1 H4D 2.6154 . ?
Na1 H5C 2.6061 . ?
Na1 H5D 2.6380 . ?
O1 H1A 0.8493 . ?
O1 H1B 0.8472 . ?
O1 H1C 0.7931 . ?
O1 H1D 0.7730 . ?
O2 H2A 0.8505 . ?
O2 H2B 0.8469 . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8462 . ?
O3 H3C 1.0140 . ?
O3 H3D 0.8647 . ?
O4 H4A 0.8502 . ?
O4 H4B 0.8469 . ?
O4 H4C 0.6690 . ?
O4 H4D 0.9378 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8466 . ?
O5 H5C 0.7374 . ?
O5 H5D 0.9619 . ?
O6 H6A 0.8473 . ?
O6 H6B 0.8477 . ?
O6 H6C 0.8800 . ?
O6 H6D 0.8224 . ?
O7 H7A 0.8471 . ?
O7 H7B 0.8482 . ?
O7 H7C 0.7320 . ?
O7 H7D 0.7881 . ?
O8 Na1 2.51(2) 3_677 ?
O8 H8A 0.9700 . ?
O8 H8B 0.9700 . ?
O8 H8C 0.9083 . ?
O8 H8D 0.7564 . ?
O9 H9A 0.8475 . ?
O9 H9B 0.8462 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8488 . ?
O11 H11A 0.8481 . ?
O11 H11B 0.8477 . ?
O12 H12A 0.8469 . ?
O12 H12B 0.8488 . ?
O13 H13A 0.8470 . ?
O13 H13B 0.8502 . ?
O14 H14A 0.8466 . ?
O14 H14B 0.8485 . ?
O1' H1A 1.0407 . ?
O1' H1B 1.0522 . ?
O1' H1C 0.8493 . ?
O1' H1D 0.8472 . ?
O3' H3A 0.7475 . ?
O3' H3B 0.9095 . ?
O3' H3C 0.8498 . ?
O3' H3D 0.8462 . ?
O4' H4A 0.8626 . ?
O4' H4B 0.9746 . ?
O4' H4C 0.8461 . ?
O4' H4D 0.8502 . ?
O5' H5A 0.7473 . ?
O5' H5B 0.9638 . ?
O5' H5C 0.8466 . ?
O5' H5D 0.8500 . ?
O6' H6A 0.8268 . ?
O6' H6B 0.8847 . ?
O6' H6C 0.8474 . ?
O6' H6D 0.8600 . ?
O7' H7A 0.8590 . ?
O7' H7B 0.9651 . ?
O7' H7C 0.8505 . ?
O7' H7D 0.8482 . ?
O8' Na1 2.37(2) 3_677 ?
O8' H8A 1.2295 . ?
O8' H8B 1.1415 . ?
O8' H8C 0.9700 . ?
O8' H8D 0.9700 . ?
