#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:38:38 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/85/4338585.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_4338585
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            'C156 H150 B6 Co2 Fe6 N58 Na2 O17'
_chemical_formula_weight         3673.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.597(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9328(16)
_cell_length_b                   26.414(3)
_cell_length_c                   23.704(3)
_cell_measurement_reflns_used    1273
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.12
_cell_volume                     8720.2(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46618
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         17139
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0532
_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)+(0.0303P)²+2.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                12427
_reflns_number_total             17139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8023524_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8720.2(17)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4338585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.1764(2) 0.75115(12) 0.42301(13) 0.0338(7) Uani 1 1 d . . .
H1 H 0.1718 0.7881 0.4201 0.041 Uiso 1 1 d R . .
B2 B 0.2616(2) 0.56966(14) 0.02994(14) 0.0383(8) Uani 1 1 d . . .
H2 H 0.2608 0.5841 -0.0081 0.046 Uiso 1 1 d R . .
B3 B -0.1758(2) 0.23659(12) 0.25105(13) 0.0348(7) Uani 1 1 d . . .
H3 H -0.1702 0.1997 0.2487 0.042 Uiso 1 1 d R . .
C1 C 0.30352(18) 0.59650(9) 0.44017(11) 0.0310(6) Uani 1 1 d . . .
C2 C 0.1429(2) 0.58799(10) 0.37916(12) 0.0375(7) Uani 1 1 d . . .
C3 C 0.1346(2) 0.59578(10) 0.48926(12) 0.0411(7) Uani 1 1 d . . .
C4 C 0.1602(2) 0.51648(11) 0.19702(11) 0.0394(7) Uani 1 1 d . . .
C5 C 0.3065(2) 0.45949(11) 0.16871(11) 0.0377(7) Uani 1 1 d . . .
C6 C 0.3363(2) 0.55043(12) 0.21341(12) 0.0430(7) Uani 1 1 d . . .
C7 C -0.0948(2) 0.40137(11) 0.26933(13) 0.0415(7) Uani 1 1 d . . .
C8 C -0.2490(2) 0.39662(11) 0.20274(13) 0.0430(7) Uani 1 1 d . . .
C9 C -0.2632(2) 0.39077(10) 0.31062(12) 0.0411(7) Uani 1 1 d . . .
C10 C 0.2959(2) 0.66576(12) 0.32801(12) 0.0396(7) Uani 1 1 d . . .
H10 H 0.3129 0.6332 0.3172 0.047 Uiso 1 1 calc R . .
C11 C 0.3184(2) 0.71103(12) 0.29891(12) 0.0408(7) Uani 1 1 d . . .
C12 C 0.3702(2) 0.72054(12) 0.25045(12) 0.0428(7) Uani 1 1 d . . .
H12 H 0.3970 0.6949 0.2291 0.051 Uiso 1 1 calc R . .
C13 C 0.3785(2) 0.77261(12) 0.23641(12) 0.0456(8) Uani 1 1 d . . .
H13 H 0.4119 0.7814 0.2044 0.055 Uiso 1 1 calc R . .
C14 C 0.3397(2) 0.81001(12) 0.26783(13) 0.0461(8) Uani 1 1 d . . .
H14 H 0.3485 0.8435 0.2572 0.055 Uiso 1 1 calc R . .
C15 C 0.2872(2) 0.79950(12) 0.31556(13) 0.0429(7) Uani 1 1 d . . .
H15 H 0.2594 0.8250 0.3366 0.052 Uiso 1 1 calc R . .
C16 C 0.2789(2) 0.74947(11) 0.32986(13) 0.0392(7) Uani 1 1 d . . .
C17 C 0.28208(19) 0.67928(11) 0.53856(11) 0.0354(6) Uani 1 1 d . . .
H17 H 0.2991 0.6486 0.5553 0.042 Uiso 1 1 calc R . .
C18 C 0.3001(2) 0.72816(12) 0.56177(12) 0.0406(7) Uani 1 1 d . . .
C19 C 0.3458(2) 0.74561(12) 0.61079(12) 0.0435(7) Uani 1 1 d . . .
H19 H 0.3713 0.7231 0.6374 0.052 Uiso 1 1 calc R . .
C20 C 0.3524(2) 0.79636(12) 0.61899(13) 0.0488(8) Uani 1 1 d . . .
H20 H 0.3846 0.8087 0.6510 0.059 Uiso 1 1 calc R . .
C21 C 0.3099(2) 0.83144(12) 0.57864(12) 0.0437(8) Uani 1 1 d . . .
H21 H 0.3133 0.8660 0.5857 0.052 Uiso 1 1 calc R . .
C22 C 0.2652(2) 0.81446(11) 0.53063(12) 0.0411(7) Uani 1 1 d . . .
H22 H 0.2377 0.8368 0.5044 0.049 Uiso 1 1 calc R . .
C23 C 0.26207(19) 0.76263(10) 0.52227(11) 0.0330(6) Uani 1 1 d . . .
C24 C -0.0198(2) 0.66231(12) 0.41866(12) 0.0401(7) Uani 1 1 d . . .
H24 H -0.0427 0.6293 0.4201 0.048 Uiso 1 1 calc R . .
C25 C -0.07692(19) 0.70532(11) 0.41191(12) 0.0373(6) Uani 1 1 d . . .
C26 C -0.1771(2) 0.71519(12) 0.40436(11) 0.0399(7) Uani 1 1 d . . .
H26 H -0.2213 0.6888 0.4027 0.048 Uiso 1 1 calc R . .
C27 C -0.2059(2) 0.76384(12) 0.39964(13) 0.0451(8) Uani 1 1 d . . .
H27 H -0.2712 0.7710 0.3963 0.054 Uiso 1 1 calc R . .
C28 C -0.1390(2) 0.80428(13) 0.39974(13) 0.0502(8) Uani 1 1 d . . .
H28 H -0.1614 0.8372 0.3952 0.060 Uiso 1 1 calc R . .
C29 C -0.0410(2) 0.79594(12) 0.40642(11) 0.0419(7) Uani 1 1 d . . .
H29 H 0.0033 0.8223 0.4066 0.050 Uiso 1 1 calc R . .
C30 C -0.0136(2) 0.74608(11) 0.41281(11) 0.0351(6) Uani 1 1 d . . .
C31 C 0.47001(18) 0.52869(10) 0.11121(12) 0.0338(6) Uani 1 1 d . . .
H31 H 0.4977 0.5153 0.1441 0.041 Uiso 1 1 calc R . .
C32 C 0.5198(2) 0.54411(11) 0.06349(13) 0.0406(7) Uani 1 1 d . . .
C33 C 0.6172(2) 0.54640(11) 0.04924(13) 0.0406(7) Uani 1 1 d . . .
H33 H 0.6648 0.5345 0.0741 0.049 Uiso 1 1 calc R . .
C34 C 0.6404(2) 0.56614(11) -0.00125(13) 0.0437(7) Uani 1 1 d . . .
H34 H 0.7046 0.5693 -0.0104 0.052 Uiso 1 1 calc R . .
C35 C 0.5679(2) 0.58199(10) -0.04030(13) 0.0417(7) Uani 1 1 d . . .
H35 H 0.5864 0.5938 -0.0753 0.050 Uiso 1 1 calc R . .
C36 C 0.4704(2) 0.58079(10) -0.02903(12) 0.0383(7) Uani 1 1 d . . .
H36 H 0.4233 0.5919 -0.0547 0.046 Uiso 1 1 calc R . .
C37 C 0.4488(2) 0.56117(10) 0.02513(12) 0.0353(6) Uani 1 1 d . . .
C38 C 0.13517(19) 0.45945(10) 0.07467(11) 0.0332(6) Uani 1 1 d . . .
H38 H 0.1185 0.4368 0.1028 0.040 Uiso 1 1 calc R . .
C39 C 0.1038(2) 0.45709(10) 0.01857(12) 0.0346(6) Uani 1 1 d . . .
C40 C 0.0406(2) 0.42464(11) -0.01510(12) 0.0416(7) Uani 1 1 d . . .
H40 H 0.0100 0.3971 0.0009 0.050 Uiso 1 1 calc R . .
C41 C 0.02774(19) 0.43585(12) -0.07047(12) 0.0383(7) Uani 1 1 d . . .
H41 H -0.0111 0.4148 -0.0928 0.046 Uiso 1 1 calc R . .
C42 C 0.0694(2) 0.47669(12) -0.09486(14) 0.0479(8) Uani 1 1 d . . .
H42 H 0.0564 0.4825 -0.1330 0.057 Uiso 1 1 calc R . .
C43 C 0.13128(19) 0.51093(12) -0.06570(12) 0.0411(7) Uani 1 1 d . . .
H43 H 0.1600 0.5385 -0.0829 0.049 Uiso 1 1 calc R . .
C44 C 0.1449(2) 0.49907(11) -0.00832(13) 0.0397(7) Uani 1 1 d . . .
C45 C 0.1884(2) 0.63151(10) 0.15728(13) 0.0426(7) Uani 1 1 d . . .
H45 H 0.1790 0.6306 0.1960 0.051 Uiso 1 1 calc R . .
C46 C 0.1693(2) 0.67354(10) 0.12249(11) 0.0374(7) Uani 1 1 d . . .
C47 C 0.1293(2) 0.72128(11) 0.12896(13) 0.0454(8) Uani 1 1 d . . .
H47 H 0.1091 0.7319 0.1641 0.054 Uiso 1 1 calc R . .
C48 C 0.1195(2) 0.75323(12) 0.08230(13) 0.0461(8) Uani 1 1 d . . .
H48 H 0.0939 0.7855 0.0861 0.055 Uiso 1 1 calc R . .
C49 C 0.1487(2) 0.73612(11) 0.03001(13) 0.0412(7) Uani 1 1 d . . .
H49 H 0.1442 0.7581 -0.0006 0.049 Uiso 1 1 calc R . .
C50 C 0.1845(2) 0.68753(10) 0.02129(12) 0.0375(7) Uani 1 1 d . . .
H50 H 0.2021 0.6763 -0.0141 0.045 Uiso 1 1 calc R . .
C51 C 0.19228(18) 0.65690(10) 0.06924(10) 0.0294(6) Uani 1 1 d . . .
C52 C -0.07028(18) 0.32901(12) 0.15868(12) 0.0367(6) Uani 1 1 d . . .
H52 H -0.0597 0.3624 0.1480 0.044 Uiso 1 1 calc R . .
C53 C -0.0342(2) 0.28687(12) 0.13186(12) 0.0412(7) Uani 1 1 d . . .
C54 C 0.0223(2) 0.27842(13) 0.08198(12) 0.0429(7) Uani 1 1 d . . .
H54 H 0.0478 0.3051 0.0616 0.051 Uiso 1 1 calc R . .
C55 C 0.0356(2) 0.23003(13) 0.06700(14) 0.0491(8) Uani 1 1 d . . .
H55 H 0.0699 0.2237 0.0346 0.059 Uiso 1 1 calc R . .
C56 C 0.0018(2) 0.18888(13) 0.09643(14) 0.0472(8) Uani 1 1 d . . .
H56 H 0.0159 0.1565 0.0836 0.057 Uiso 1 1 calc R . .
C57 C -0.0532(2) 0.19410(12) 0.14510(13) 0.0436(8) Uani 1 1 d . . .
H57 H -0.0765 0.1668 0.1654 0.052 Uiso 1 1 calc R . .
C58 C -0.06945(19) 0.24586(11) 0.16010(12) 0.0367(7) Uani 1 1 d . . .
C59 C -0.0951(2) 0.31955(12) 0.36521(12) 0.0412(7) Uani 1 1 d . . .
H59 H -0.0908 0.3515 0.3816 0.049 Uiso 1 1 calc R . .
C60 C -0.0547(2) 0.27473(12) 0.38818(12) 0.0432(7) Uani 1 1 d . . .
C61 C 0.0028(2) 0.26540(12) 0.43715(12) 0.0425(7) Uani 1 1 d . . .
H61 H 0.0185 0.2904 0.4635 0.051 Uiso 1 1 calc R . .
C62 C 0.0341(2) 0.21537(12) 0.44255(12) 0.0450(7) Uani 1 1 d . . .
H62 H 0.0723 0.2064 0.4738 0.054 Uiso 1 1 calc R . .
C63 C 0.0098(2) 0.17802(12) 0.40220(13) 0.0496(8) Uani 1 1 d . . .
H63 H 0.0350 0.1457 0.4075 0.060 Uiso 1 1 calc R . .
C64 C -0.0490(2) 0.18627(11) 0.35520(13) 0.0437(7) Uani 1 1 d . . .
H64 H -0.0661 0.1608 0.3298 0.052 Uiso 1 1 calc R . .
C65 C -0.08118(19) 0.23715(11) 0.34911(12) 0.0373(7) Uani 1 1 d . . .
C66 C -0.39517(19) 0.31085(10) 0.24186(12) 0.0351(6) Uani 1 1 d . . .
H66 H -0.4260 0.3421 0.2414 0.042 Uiso 1 1 calc R . .
C67 C -0.44050(19) 0.26423(11) 0.23570(11) 0.0359(6) Uani 1 1 d . . .
C68 C -0.5344(2) 0.24755(12) 0.22655(12) 0.0405(7) Uani 1 1 d . . .
H68 H -0.5840 0.2710 0.2227 0.049 Uiso 1 1 calc R . .
C69 C -0.5545(2) 0.19653(12) 0.22311(13) 0.0432(7) Uani 1 1 d . . .
H69 H -0.6174 0.1855 0.2173 0.052 Uiso 1 1 calc R . .
C70 C -0.4808(2) 0.16188(12) 0.22835(13) 0.0462(8) Uani 1 1 d . . .
H70 H -0.4944 0.1274 0.2263 0.055 Uiso 1 1 calc R . .
C71 C -0.3861(2) 0.17782(10) 0.23665(11) 0.0361(7) Uani 1 1 d . . .
H71 H -0.3365 0.1543 0.2398 0.043 Uiso 1 1 calc R . .
C72 C -0.36677(19) 0.22941(11) 0.24016(11) 0.0364(6) Uani 1 1 d . . .
C73 C -0.1544(3) 0.53652(13) 0.25786(16) 0.0587(9) Uani 1 1 d . . .
H73 H -0.1344 0.5288 0.2218 0.070 Uiso 1 1 calc R . .
C74 C -0.3025(3) 0.58330(14) 0.30371(14) 0.0620(10) Uani 1 1 d . . .
H74A H -0.2781 0.5754 0.3409 0.093 Uiso 1 1 d R . .
H74B H -0.3708 0.5783 0.3020 0.093 Uiso 1 1 d R . .
H74C H -0.2882 0.6179 0.2950 0.093 Uiso 1 1 d R . .
C75 C -0.3268(3) 0.52697(15) 0.21700(15) 0.0654(10) Uani 1 1 d . . .
H75A H -0.3385 0.5516 0.1878 0.098 Uiso 1 1 d R . .
H75B H -0.3861 0.5189 0.2346 0.098 Uiso 1 1 d R . .
H75C H -0.3004 0.4969 0.2009 0.098 Uiso 1 1 d R . .
C76 C 0.2217(3) 0.43778(14) 0.31859(14) 0.0586(9) Uani 1 1 d . . .
H76 H 0.2509 0.4601 0.2941 0.070 Uiso 1 1 calc R . .
C77 C 0.3614(2) 0.37232(13) 0.31762(14) 0.0547(9) Uani 1 1 d . . .
H77A H 0.4037 0.3658 0.3494 0.082 Uiso 1 1 d R . .
H77B H 0.3883 0.3984 0.2947 0.082 Uiso 1 1 d R . .
H77C H 0.3534 0.3420 0.2957 0.082 Uiso 1 1 d R . .
C78 C 0.2108(2) 0.35566(13) 0.37624(13) 0.0534(8) Uani 1 1 d . . .
H78A H 0.1973 0.3241 0.3575 0.080 Uiso 1 1 d R . .
H78B H 0.1516 0.3719 0.3854 0.080 Uiso 1 1 d R . .
H78C H 0.2480 0.3494 0.4103 0.080 Uiso 1 1 d R . .
Fe1 Fe 0.19023(3) 0.635932(14) 0.432111(15) 0.02806(9) Uani 1 1 d . . .
Fe2 Fe 0.26418(3) 0.525513(15) 0.148755(17) 0.03577(10) Uani 1 1 d . . .
Fe3 Fe -0.19514(3) 0.352913(14) 0.257792(15) 0.03047(9) Uani 1 1 d . . .
Co1 Co 0.03994(3) 0.493842(15) 0.309247(17) 0.04227(11) Uani 1 1 d . . .
N1 N 0.24692(15) 0.67768(8) 0.37304(9) 0.0310(5) Uani 1 1 d . . .
N2 N 0.23593(15) 0.72876(8) 0.37450(9) 0.0332(5) Uani 1 1 d . . .
N3 N 0.23712(15) 0.68496(8) 0.48914(9) 0.0326(5) Uani 1 1 d . . .
N4 N 0.22372(15) 0.73548(8) 0.47794(9) 0.0318(5) Uani 1 1 d . . .
N5 N 0.07172(15) 0.67542(8) 0.42269(9) 0.0341(5) Uani 1 1 d . . .
N6 N 0.07702(16) 0.72667(8) 0.41935(9) 0.0349(5) Uani 1 1 d . . .
N7 N 0.11015(18) 0.55739(9) 0.34942(10) 0.0445(6) Uani 1 1 d . A .
N8 N 0.37255(17) 0.57162(9) 0.44298(11) 0.0445(6) Uani 1 1 d . B .
N9 N 0.09820(19) 0.57254(9) 0.52313(10) 0.0467(6) Uani 1 1 d . . .
N10 N 0.37807(19) 0.56462(10) 0.25176(11) 0.0511(7) Uani 1 1 d . . .
N11 N 0.09843(17) 0.51100(9) 0.23088(10) 0.0421(6) Uani 1 1 d . A .
N12 N 0.33610(18) 0.41925(9) 0.17876(10) 0.0452(6) Uani 1 1 d . . .
N13 N 0.22070(15) 0.59435(8) 0.12822(9) 0.0309(5) Uani 1 1 d . . .
N14 N 0.22415(16) 0.60857(9) 0.07326(10) 0.0357(5) Uani 1 1 d . . .
N15 N 0.37595(15) 0.53643(8) 0.10140(9) 0.0327(5) Uani 1 1 d . . .
N16 N 0.36242(16) 0.55691(8) 0.04934(9) 0.0346(5) Uani 1 1 d . . .
N17 N 0.19225(15) 0.49880(8) 0.08172(9) 0.0321(5) Uani 1 1 d . . .
N18 N 0.19852(16) 0.52382(9) 0.03215(9) 0.0349(5) Uani 1 1 d . . .
N19 N -0.12203(15) 0.31474(8) 0.20167(9) 0.0288(5) Uani 1 1 d . . .
N20 N -0.12228(16) 0.26355(8) 0.20356(9) 0.0332(5) Uani 1 1 d . . .
N21 N -0.30142(16) 0.30397(8) 0.24845(10) 0.0361(5) Uani 1 1 d . . .
N22 N -0.28047(16) 0.25440(9) 0.24647(10) 0.0370(5) Uani 1 1 d . . .
N23 N -0.13998(15) 0.30901(8) 0.31691(9) 0.0304(5) Uani 1 1 d . . .
N24 N -0.13262(16) 0.25756(8) 0.30681(9) 0.0343(5) Uani 1 1 d . . .
N25 N -0.03716(18) 0.42912(9) 0.27758(10) 0.0432(6) Uani 1 1 d . A .
N26 N -0.28149(19) 0.42233(10) 0.16826(11) 0.0512(7) Uani 1 1 d . . .
N27 N -0.30637(19) 0.41271(10) 0.34348(11) 0.0507(7) Uani 1 1 d . . .
N28 N -0.2557(2) 0.54862(10) 0.26104(11) 0.0509(7) Uani 1 1 d . . .
N29 N 0.26644(19) 0.38912(10) 0.33787(11) 0.0479(6) Uani 1 1 d . . .
Na1 Na 0.48355(7) 0.51259(4) 0.42801(4) 0.0382(3) Uani 1 1 d . . .
O1 O 0.14669(16) 0.44500(7) 0.33728(9) 0.0445(5) Uani 1 1 d . A .
O3 O -0.09326(15) 0.53477(7) 0.29303(9) 0.0457(5) Uani 1 1 d . A .
O2 O -0.0332(5) 0.4719(4) 0.3932(5) 0.051(2) Uani 0.50 1 d P A 1
H2A H -0.0101 0.4443 0.4056 0.061 Uiso 0.50 1 d PR A 1
H2B H -0.0239 0.4949 0.4176 0.061 Uiso 0.50 1 d PR A 1
O4 O 0.5790(5) 0.4456(3) 0.4271(4) 0.0518(18) Uani 0.50 1 d P B 1
H4A H 0.6364 0.4560 0.4294 0.062 Uiso 0.50 1 d PR B 1
H4B H 0.5704 0.4291 0.3968 0.062 Uiso 0.50 1 d PR B 1
O5 O 0.3711(5) 0.4588(2) 0.4386(4) 0.0444(17) Uani 0.50 1 d P B 1
H5A H 0.3406 0.4544 0.4686 0.053 Uiso 0.50 1 d PR B 1
H5B H 0.3612 0.4428 0.4081 0.053 Uiso 0.50 1 d PR B 1
O6 O 0.5978(14) 0.5672(6) 0.4204(7) 0.038(2) Uani 0.50 1 d P B 1
H6A H 0.5958 0.5913 0.3970 0.045 Uiso 0.50 1 d PR B 1
H6B H 0.6446 0.5606 0.4427 0.045 Uiso 0.50 1 d PR B 1
O7 O 0.4800(6) 0.5109(2) 0.3369(3) 0.0492(17) Uani 0.50 1 d P B 1
H7A H 0.4638 0.4818 0.3253 0.059 Uiso 0.50 1 d PR B 1
H7B H 0.4395 0.5324 0.3247 0.059 Uiso 0.50 1 d PR B 1
O8 O 0.5175(8) 0.5574(5) 0.5123(4) 0.027(3) Uani 0.50 1 d P . 1
H8A H 0.5796 0.5740 0.5122 0.033 Uiso 0.50 1 calc PR . 1
H8B H 0.4679 0.5817 0.5209 0.033 Uiso 0.50 1 calc PR . 1
O9 O 0.2099(3) 0.39971(16) 0.50000(19) 0.0550(12) Uani 0.50 1 d P . .
H9A H 0.1606 0.4164 0.5086 0.066 Uiso 0.50 1 d PR . .
H9B H 0.2292 0.3799 0.5259 0.066 Uiso 0.50 1 d PR . .
O2' O 0.0064(5) 0.4754(5) 0.3999(5) 0.062(2) Uani 0.50 1 d P A 2
H2C H -0.0327 0.4969 0.4124 0.074 Uiso 0.50 1 d PR A 2
H2D H -0.0188 0.4464 0.4005 0.074 Uiso 0.50 1 d PR A 2
O4' O 0.6101(5) 0.4628(3) 0.4301(3) 0.0402(15) Uani 0.50 1 d P B 2
H4C H 0.6604 0.4808 0.4307 0.048 Uiso 0.50 1 d PR B 2
H4D H 0.6090 0.4444 0.4009 0.048 Uiso 0.50 1 d PR B 2
O5' O 0.3481(6) 0.4747(3) 0.4451(4) 0.0504(19) Uani 0.50 1 d P B 2
H5C H 0.3307 0.4571 0.4167 0.060 Uiso 0.50 1 d PR B 2
H5D H 0.3055 0.4966 0.4516 0.060 Uiso 0.50 1 d PR B 2
O6' O 0.6159(16) 0.5638(8) 0.4300(8) 0.061(5) Uani 0.50 1 d P B 2
H6C H 0.6248 0.5891 0.4089 0.074 Uiso 0.50 1 d PR B 2
H6D H 0.6541 0.5540 0.4561 0.074 Uiso 0.50 1 d PR B 2
O7' O 0.4881(5) 0.53397(19) 0.3351(3) 0.0408(14) Uani 0.50 1 d P B 2
H7C H 0.4743 0.5083 0.3151 0.049 Uiso 0.50 1 d PR B 2
H7D H 0.4477 0.5572 0.3281 0.049 Uiso 0.50 1 d PR B 2
O8' O 0.5135(12) 0.5550(7) 0.5106(6) 0.068(5) Uani 0.50 1 d PU . 2
H8C H 0.4633 0.5789 0.5187 0.082 Uiso 0.50 1 d PR . 2
H8D H 0.5748 0.5722 0.5107 0.082 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
N4 B1 N6 107.9(2) . .
N4 B1 N2 107.8(2) . .
N6 B1 N2 107.38(18) . .
N4 B1 H1 111.2 . .
N6 B1 H1 111.1 . .
N2 B1 H1 111.2 . .
N18 B2 N16 110.6(2) . .
N18 B2 N14 107.67(18) . .
N16 B2 N14 105.9(2) . .
N18 B2 H2 110.9 . .
N16 B2 H2 110.8 . .
N14 B2 H2 110.8 . .
N22 B3 N24 107.35(19) . .
N22 B3 N20 106.6(2) . .
N24 B3 N20 105.98(18) . .
N22 B3 H3 112.2 . .
N24 B3 H3 112.2 . .
N20 B3 H3 112.2 . .
N8 C1 Fe1 177.3(2) . .
N7 C2 Fe1 175.6(2) . .
N9 C3 Fe1 177.6(2) . .
N11 C4 Fe2 175.5(2) . .
N12 C5 Fe2 176.3(2) . .
N10 C6 Fe2 179.1(3) . .
N25 C7 Fe3 178.0(2) . .
N26 C8 Fe3 178.3(2) . .
N27 C9 Fe3 178.0(3) . .
N1 C10 C11 108.5(2) . .
N1 C10 H10 125.7 . .
C11 C10 H10 125.7 . .
C16 C11 C12 122.0(3) . .
C16 C11 C10 105.4(2) . .
C12 C11 C10 132.6(3) . .
C11 C12 C13 114.5(3) . .
C11 C12 H12 122.8 . .
C13 C12 H12 122.8 . .
C14 C13 C12 122.7(3) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 121.8(3) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 116.3(3) . .
C16 C15 H15 121.8 . .
C14 C15 H15 121.8 . .
N2 C16 C15 129.0(3) . .
N2 C16 C11 108.2(2) . .
C15 C16 C11 122.8(3) . .
N3 C17 C18 108.3(2) . .
N3 C17 H17 125.9 . .
C18 C17 H17 125.9 . .
C19 C18 C23 120.0(3) . .
C19 C18 C17 134.1(3) . .
C23 C18 C17 105.8(2) . .
C20 C19 C18 118.4(3) . .
C20 C19 H19 120.8 . .
C18 C19 H19 120.8 . .
C19 C20 C21 120.9(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 117.3(3) . .
C21 C22 H22 121.4 . .
C23 C22 H22 121.4 . .
N4 C23 C22 129.7(2) . .
N4 C23 C18 107.8(2) . .
C22 C23 C18 122.6(3) . .
N5 C24 C25 110.0(2) . .
N5 C24 H24 125.0 . .
C25 C24 H24 125.0 . .
C30 C25 C24 105.6(2) . .
C30 C25 C26 118.6(3) . .
C24 C25 C26 135.8(3) . .
C27 C26 C25 118.2(3) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C26 C27 C28 121.5(3) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C29 C28 C27 121.7(3) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C30 C29 C28 115.7(3) . .
C30 C29 H29 122.2 . .
C28 C29 H29 122.2 . .
N6 C30 C29 128.5(3) . .
N6 C30 C25 107.1(2) . .
C29 C30 C25 124.3(3) . .
N15 C31 C32 108.6(2) . .
N15 C31 H31 125.7 . .
C32 C31 H31 125.7 . .
C37 C32 C31 105.1(2) . .
C37 C32 C33 119.9(3) . .
C31 C32 C33 135.0(3) . .
C34 C33 C32 119.0(3) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C33 C34 C35 120.6(3) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C36 C35 C34 123.4(3) . .
C36 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
C35 C36 C37 114.4(3) . .
C35 C36 H36 122.8 . .
C37 C36 H36 122.8 . .
N16 C37 C32 108.6(2) . .
N16 C37 C36 128.7(3) . .
C32 C37 C36 122.7(2) . .
N17 C38 C39 109.2(2) . .
N17 C38 H38 125.4 . .
C39 C38 H38 125.4 . .
C38 C39 C44 106.1(2) . .
C38 C39 C40 136.2(3) . .
C44 C39 C40 117.6(3) . .
C41 C40 C39 117.8(3) . .
C41 C40 H40 121.1 . .
C39 C40 H40 121.1 . .
C40 C41 C42 122.6(3) . .
C40 C41 H41 118.7 . .
C42 C41 H41 118.7 . .
C41 C42 C43 124.0(3) . .
C41 C42 H42 118.0 . .
C43 C42 H42 118.0 . .
C44 C43 C42 113.2(3) . .
C44 C43 H43 123.4 . .
C42 C43 H43 123.4 . .
N18 C44 C43 129.1(3) . .
N18 C44 C39 106.3(2) . .
C43 C44 C39 124.7(3) . .
N13 C45 C46 110.6(2) . .
N13 C45 H45 124.7 . .
C46 C45 H45 124.7 . .
C51 C46 C47 119.6(3) . .
C51 C46 C45 103.9(2) . .
C47 C46 C45 136.3(3) . .
C46 C47 C48 119.5(3) . .
C46 C47 H47 120.3 . .
C48 C47 H47 120.3 . .
C49 C48 C47 119.1(3) . .
C49 C48 H48 120.5 . .
C47 C48 H48 120.5 . .
C48 C49 C50 123.1(3) . .
C48 C49 H49 118.5 . .
C50 C49 H49 118.5 . .
C49 C50 C51 115.6(3) . .
C49 C50 H50 122.2 . .
C51 C50 H50 122.2 . .
N14 C51 C46 108.6(2) . .
N14 C51 C50 128.4(2) . .
C46 C51 C50 123.0(3) . .
N19 C52 C53 109.8(2) . .
N19 C52 H52 125.1 . .
C53 C52 H52 125.1 . .
C58 C53 C52 105.7(2) . .
C58 C53 C54 119.0(3) . .
C52 C53 C54 135.1(3) . .
C55 C54 C53 116.3(3) . .
C55 C54 H54 121.9 . .
C53 C54 H54 121.9 . .
C54 C55 C56 124.4(3) . .
C54 C55 H55 117.8 . .
C56 C55 H55 117.8 . .
C55 C56 C57 122.5(3) . .
C55 C56 H56 118.8 . .
C57 C56 H56 118.8 . .
C56 C57 C58 112.9(3) . .
C56 C57 H57 123.5 . .
C58 C57 H57 123.5 . .
N20 C58 C53 107.8(2) . .
N20 C58 C57 127.3(3) . .
C53 C58 C57 124.9(3) . .
N23 C59 C60 109.4(2) . .
N23 C59 H59 125.3 . .
C60 C59 H59 125.3 . .
C65 C60 C59 104.1(3) . .
C65 C60 C61 123.5(3) . .
C59 C60 C61 132.3(3) . .
C62 C61 C60 114.1(3) . .
C62 C61 H61 122.9 . .
C60 C61 H61 122.9 . .
C61 C62 C63 122.1(3) . .
C61 C62 H62 118.9 . .
C63 C62 H62 118.9 . .
C64 C63 C62 124.3(3) . .
C64 C63 H63 117.9 . .
C62 C63 H63 117.9 . .
C63 C64 C65 114.1(3) . .
C63 C64 H64 122.9 . .
C65 C64 H64 122.9 . .
N24 C65 C60 109.7(2) . .
N24 C65 C64 128.4(2) . .
C60 C65 C64 121.8(3) . .
N21 C66 C67 109.6(2) . .
N21 C66 H66 125.2 . .
C67 C66 H66 125.2 . .
C72 C67 C66 104.3(2) . .
C72 C67 C68 119.7(2) . .
C66 C67 C68 136.0(3) . .
C69 C68 C67 120.5(3) . .
C69 C68 H68 119.8 . .
C67 C68 H68 119.8 . .
C68 C69 C70 119.6(3) . .
C68 C69 H69 120.2 . .
C70 C69 H69 120.2 . .
C69 C70 C71 120.8(3) . .
C69 C70 H70 119.6 . .
C71 C70 H70 119.6 . .
C72 C71 C70 119.0(2) . .
C72 C71 H71 120.5 . .
C70 C71 H71 120.5 . .
N22 C72 C67 109.6(2) . .
N22 C72 C71 130.0(3) . .
C67 C72 C71 120.4(2) . .
O3 C73 N28 131.2(3) . .
O3 C73 H73 114.4 . .
N28 C73 H73 114.4 . .
N28 C74 H74A 109.4 . .
N28 C74 H74B 109.4 . .
H74A C74 H74B 109.5 . .
N28 C74 H74C 109.6 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N28 C75 H75A 109.4 . .
N28 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N28 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O1 C76 N29 113.4(3) . .
O1 C76 H76 123.3 . .
N29 C76 H76 123.3 . .
N29 C77 H77A 109.4 . .
N29 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N29 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N29 C78 H78A 109.2 . .
N29 C78 H78B 109.6 . .
H78A C78 H78B 109.5 . .
N29 C78 H78C 109.6 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C2 Fe1 C1 88.46(12) . .
C2 Fe1 C3 87.57(12) . .
C1 Fe1 C3 88.67(12) . .
C2 Fe1 N5 90.19(9) . .
C1 Fe1 N5 178.64(8) . .
C3 Fe1 N5 91.08(9) . .
C2 Fe1 N1 92.44(9) . .
C1 Fe1 N1 91.73(8) . .
C3 Fe1 N1 179.60(10) . .
N5 Fe1 N1 88.52(9) . .
C2 Fe1 N3 178.21(9) . .
C1 Fe1 N3 91.88(8) . .
C3 Fe1 N3 90.68(9) . .
N5 Fe1 N3 89.46(9) . .
N1 Fe1 N3 89.30(9) . .
C4 Fe2 C5 88.32(12) . .
C4 Fe2 C6 87.31(13) . .
C5 Fe2 C6 87.95(12) . .
C4 Fe2 N15 177.30(9) . .
C5 Fe2 N15 91.82(8) . .
C6 Fe2 N15 90.01(9) . .
C4 Fe2 N13 91.75(9) . .
C5 Fe2 N13 179.73(10) . .
C6 Fe2 N13 91.79(9) . .
N15 Fe2 N13 88.09(9) . .
C4 Fe2 N17 93.53(9) . .
C5 Fe2 N17 91.10(9) . .
C6 Fe2 N17 178.71(9) . .
N15 Fe2 N17 89.16(9) . .
N13 Fe2 N17 89.16(9) . .
C9 Fe3 C8 86.37(13) . .
C9 Fe3 C7 85.92(13) . .
C8 Fe3 C7 87.94(13) . .
C9 Fe3 N23 91.92(9) . .
C8 Fe3 N23 178.20(9) . .
C7 Fe3 N23 91.35(9) . .
C9 Fe3 N21 91.84(10) . .
C8 Fe3 N21 92.33(9) . .
C7 Fe3 N21 177.73(9) . .
N23 Fe3 N21 88.32(9) . .
C9 Fe3 N19 178.55(10) . .
C8 Fe3 N19 92.83(10) . .
C7 Fe3 N19 92.85(9) . .
N23 Fe3 N19 88.86(9) . .
N21 Fe3 N19 89.40(9) . .
O1 Co1 N11 97.22(9) . .
O1 Co1 N25 87.93(9) . .
N11 Co1 N25 93.75(9) . .
O1 Co1 N7 91.74(9) . .
N11 Co1 N7 92.31(9) . .
N25 Co1 N7 173.92(10) . .
O1 Co1 O3 166.39(8) . .
N11 Co1 O3 94.98(9) . .
N25 Co1 O3 85.27(9) . .
N7 Co1 O3 93.77(9) . .
O1 Co1 O2' 74.1(3) . .
N11 Co1 O2' 169.02(19) . .
N25 Co1 O2' 92.7(3) . .
N7 Co1 O2' 81.4(3) . .
O3 Co1 O2' 94.4(3) . .
O1 Co1 O2 84.1(3) . .
N11 Co1 O2 176.2(2) . .
N25 Co1 O2 82.8(2) . .
N7 Co1 O2 91.2(2) . .
O3 Co1 O2 83.3(2) . .
O2' Co1 O2 14.3(3) . .
C10 N1 N2 108.57(17) . .
C10 N1 Fe1 131.98(14) . .
N2 N1 Fe1 119.44(16) . .
C16 N2 N1 109.31(18) . .
C16 N2 B1 133.27(17) . .
N1 N2 B1 117.37(17) . .
C17 N3 N4 109.90(18) . .
C17 N3 Fe1 132.34(14) . .
N4 N3 Fe1 117.76(16) . .
C23 N4 N3 108.24(18) . .
C23 N4 B1 132.40(17) . .
N3 N4 B1 119.33(17) . .
C24 N5 N6 108.10(18) . .
C24 N5 Fe1 132.56(15) . .
N6 N5 Fe1 119.34(16) . .
N5 N6 C30 109.20(18) . .
N5 N6 B1 117.96(18) . .
C30 N6 B1 132.84(17) . .
C2 N7 Co1 168.72(19) . .
C1 N8 Na1 163.65(19) . .
C4 N11 Co1 156.92(19) . .
C45 N13 N14 108.94(18) . .
C45 N13 Fe2 132.85(14) . .
N14 N13 Fe2 118.21(16) . .
C51 N14 N13 107.93(18) . .
C51 N14 B2 133.85(17) . .
N13 N14 B2 118.21(18) . .
C31 N15 N16 109.23(17) . .
C31 N15 Fe2 131.66(15) . .
N16 N15 Fe2 119.07(16) . .
C37 N16 N15 108.45(18) . .
C37 N16 B2 133.34(18) . .
N15 N16 B2 118.21(17) . .
C38 N17 N18 109.19(18) . .
C38 N17 Fe2 132.23(14) . .
N18 N17 Fe2 118.58(16) . .
N17 N18 C44 109.19(18) . .
N17 N18 B2 118.51(18) . .
C44 N18 B2 132.25(18) . .
C52 N19 N20 108.24(17) . .
C52 N19 Fe3 132.66(14) . .
N20 N19 Fe3 119.09(16) . .
N19 N20 C58 108.37(17) . .
N19 N20 B3 119.19(17) . .
C58 N20 B3 132.43(17) . .
C66 N21 N22 110.14(18) . .
C66 N21 Fe3 131.17(15) . .
N22 N21 Fe3 118.66(17) . .
N21 N22 C72 106.3(2) . .
N21 N22 B3 120.26(18) . .
C72 N22 B3 133.4(2) . .
C59 N23 N24 108.77(18) . .
C59 N23 Fe3 131.52(14) . .
N24 N23 Fe3 119.14(15) . .
C65 N24 N23 107.98(17) . .
C65 N24 B3 133.65(17) . .
N23 N24 B3 118.21(17) . .
C7 N25 Co1 161.7(2) . .
C73 N28 C74 126.9(3) . .
C73 N28 C75 119.6(3) . .
C74 N28 C75 113.4(3) . .
C77 N29 C76 121.7(3) . .
C77 N29 C78 119.9(3) . .
C76 N29 C78 118.3(3) . .
O5 Na1 O7 96.1(3) . .
O5 Na1 O6 178.1(5) . .
O7 Na1 O6 85.8(5) . .
O5 Na1 O5' 14.6(2) . .
O7 Na1 O5' 100.3(3) . .
O6 Na1 O5' 164.7(4) . .
O5 Na1 O4' 100.9(2) . .
O7 Na1 O4' 90.3(3) . .
O6 Na1 O4' 79.0(4) . .
O5' Na1 O4' 114.7(2) . .
O5 Na1 O4 84.9(2) . .
O7 Na1 O4 88.3(3) . .
O6 Na1 O4 95.1(4) . .
O5' Na1 O4 99.1(2) . .
O4' Na1 O4 16.45(18) . .
O5 Na1 N8 86.12(16) . .
O7 Na1 N8 100.2(2) . .
O6 Na1 N8 93.6(4) . .
O5' Na1 N8 71.62(17) . .
O4' Na1 N8 166.69(18) . .
O4 Na1 N8 168.3(2) . .
O5 Na1 O7' 108.6(3) . .
O7 Na1 O7' 15.85(17) . .
O6 Na1 O7' 73.3(5) . .
O5' Na1 O7' 109.9(3) . .
O4' Na1 O7' 97.2(3) . .
O4 Na1 O7' 98.9(3) . .
N8 Na1 O7' 91.07(18) . .
O5 Na1 O8' 110.0(5) . .
O7 Na1 O8' 150.0(5) . .
O6 Na1 O8' 68.1(7) . .
O5' Na1 O8' 101.8(5) . .
O4' Na1 O8' 98.5(4) . .
O4 Na1 O8' 107.8(5) . .
N8 Na1 O8' 68.4(4) . .
O7' Na1 O8' 134.3(5) . .
O5 Na1 O6' 170.2(6) . .
O7 Na1 O6' 91.7(6) . .
O6 Na1 O6' 8.3(9) . .
O5' Na1 O6' 165.5(5) . .
O4' Na1 O6' 73.0(5) . .
O4 Na1 O6' 89.4(5) . .
N8 Na1 O6' 98.3(4) . .
O7' Na1 O6' 80.1(5) . .
O8' Na1 O6' 64.1(7) . .
O5 Na1 O8' 53.8(5) . 3_666
O7 Na1 O8' 127.9(4) . 3_666
O6 Na1 O8' 124.8(6) . 3_666
O5' Na1 O8' 61.8(5) . 3_666
O4' Na1 O8' 61.4(4) . 3_666
O4 Na1 O8' 52.1(4) . 3_666
N8 Na1 O8' 116.2(4) . 3_666
O7' Na1 O8' 143.4(4) . 3_666
O8' Na1 O8' 80.8(7) . 3_666
O6' Na1 O8' 116.5(7) . 3_666
O5 Na1 O8 51.9(4) . 3_666
O7 Na1 O8 126.2(3) . 3_666
O6 Na1 O8 126.8(6) . 3_666
O5' Na1 O8 60.2(4) . 3_666
O4' Na1 O8 62.0(3) . 3_666
O4 Na1 O8 52.1(3) . 3_666
N8 Na1 O8 116.2(2) . 3_666
O7' Na1 O8 141.8(3) . 3_666
O8' Na1 O8 82.7(5) . 3_666
O6' Na1 O8 118.5(6) . 3_666
O8' Na1 O8 2.2(7) 3_666 3_666
O5 Na1 H4A 102.7 . .
O7 Na1 H4A 89.8 . .
O6 Na1 H4A 77.3 . .
O5' Na1 H4A 116.5 . .
O4' Na1 H4A 1.8 . .
O4 Na1 H4A 18.1 . .
N8 Na1 H4A 166.0 . .
O7' Na1 H4A 96.3 . .
O8' Na1 H4A 98.1 . .
O6' Na1 H4A 71.4 . .
O8' Na1 H4A 63.0 3_666 .
O8 Na1 H4A 63.6 3_666 .
O5 Na1 H4B 79.6 . .
O7 Na1 H4B 72.5 . .
O6 Na1 H4B 101.0 . .
O5' Na1 H4B 94.3 . .
O4' Na1 H4B 29.6 . .
O4 Na1 H4B 17.5 . .
N8 Na1 H4B 163.0 . .
O7' Na1 H4B 84.8 . .
O8' Na1 H4B 125.3 . .
O6' Na1 H4B 97.2 . .
O8' Na1 H4B 61.8 3_666 .
O8 Na1 H4B 61.1 3_666 .
H4A Na1 H4B 30.6 . .
O5 Na1 H5B 18.3 . .
O7 Na1 H5B 78.6 . .
O6 Na1 H5B 163.6 . .
O5' Na1 H5B 28.9 . .
O4' Na1 H5B 95.9 . .
O4 Na1 H5B 79.5 . .
N8 Na1 H5B 94.1 . .
O7' Na1 H5B 92.1 . .
O8' Na1 H5B 128.3 . .
O6' Na1 H5B 165.4 . .
O8' Na1 H5B 63.6 3_666 .
O8 Na1 H5B 61.4 3_666 .
H4A Na1 H5B 97.5 . .
H4B Na1 H5B 69.6 . .
O5 Na1 H6B 160.9 . .
O7 Na1 H6B 98.1 . .
O6 Na1 H6B 17.7 . .
O5' Na1 H6B 161.6 . .
O4' Na1 H6B 66.3 . .
O4 Na1 H6B 82.8 . .
N8 Na1 H6B 103.8 . .
O7' Na1 H6B 87.8 . .
O8' Na1 H6B 60.6 . .
O6' Na1 H6B 9.4 . .
O8' Na1 H6B 107.1 3_666 .
O8 Na1 H6B 109.1 3_666 .
H4A Na1 H6B 64.8 . .
H4B Na1 H6B 92.5 . .
H5B Na1 H6B 162.1 . .
O5 Na1 H7A 80.9 . .
O7 Na1 H7A 17.9 . .
O6 Na1 H7A 101.0 . .
O5' Na1 H7A 87.7 . .
O4' Na1 H7A 84.0 . .
O4 Na1 H7A 77.6 . .
N8 Na1 H7A 108.4 . .
O7' Na1 H7A 33.8 . .
O8' Na1 H7A 167.9 . .
O6' Na1 H7A 105.8 . .
O8' Na1 H7A 110.6 3_666 .
O8 Na1 H7A 108.7 3_666 .
H4A Na1 H7A 84.0 . .
H4B Na1 H7A 60.4 . .
H5B Na1 H7A 62.8 . .
H6B Na1 H7A 110.5 . .
O5 Na1 H7B 95.2 . .
O7 Na1 H7B 18.2 . .
O6 Na1 H7B 86.6 . .
O5' Na1 H7B 94.9 . .
O4' Na1 H7B 108.3 . .
O4 Na1 H7B 106.3 . .
N8 Na1 H7B 82.0 . .
O7' Na1 H7B 15.6 . .
O8' Na1 H7B 138.8 . .
O6' Na1 H7B 94.1 . .
O8' Na1 H7B 139.6 3_666 .
O8 Na1 H7B 137.5 3_666 .
H4A Na1 H7B 107.7 . .
H4B Na1 H7B 90.1 . .
H5B Na1 H7B 80.1 . .
H6B Na1 H7B 102.2 . .
H7A Na1 H7B 31.2 . .
O5 Na1 H4C 118.6 . .
O7 Na1 H4C 90.8 . .
O6 Na1 H4C 61.2 . .
O5' Na1 H4C 132.0 . .
O4' Na1 H4C 17.9 . .
O4 Na1 H4C 34.3 . .
N8 Na1 H4C 151.9 . .
O7' Na1 H4C 93.0 . .
O8' Na1 H4C 89.3 . .
O6' Na1 H4C 55.1 . .
O8' Na1 H4C 74.6 3_666 .
O8 Na1 H4C 75.6 3_666 .
H4A Na1 H4C 16.2 . .
H4B Na1 H4C 45.1 . .
H5B Na1 H4C 113.5 . .
H6B Na1 H4C 48.6 . .
H7A Na1 H4C 89.8 . .
H7B Na1 H4C 106.9 . .
O5 Na1 H4D 93.9 . .
O7 Na1 H4D 74.7 . .
O6 Na1 H4D 86.5 . .
O5' Na1 H4D 108.5 . .
O4' Na1 H4D 17.9 . .
O4 Na1 H4D 15.6 . .
N8 Na1 H4D 174.8 . .
O7' Na1 H4D 84.0 . .
O8' Na1 H4D 116.3 . .
O6' Na1 H4D 82.4 . .
O8' Na1 H4D 67.6 3_666 .
O8 Na1 H4D 67.4 3_666 .
H4A Na1 H4D 18.3 . .
H4B Na1 H4D 14.9 . .
H5B Na1 H4D 84.5 . .
H6B Na1 H4D 77.7 . .
H7A Na1 H4D 66.6 . .
H7B Na1 H4D 92.9 . .
H4C Na1 H4D 30.8 . .
O5 Na1 H5C 14.7 . .
O7 Na1 H5C 83.6 . .
O6 Na1 H5C 166.9 . .
O5' Na1 H5C 17.9 . .
O4' Na1 H5C 108.7 . .
O4 Na1 H5C 92.2 . .
N8 Na1 H5C 80.8 . .
O7' Na1 H5C 94.9 . .
O8' Na1 H5C 119.7 . .
O6' Na1 H5C 175.0 . .
O8' Na1 H5C 68.1 3_666 .
O8 Na1 H5C 66.1 3_666 .
H4A Na1 H5C 110.3 . .
H4B Na1 H5C 83.1 . .
H5B Na1 H5C 13.6 . .
H6B Na1 H5C 174.7 . .
H7A Na1 H5C 70.0 . .
H7B Na1 H5C 80.9 . .
H4C Na1 H5C 126.5 . .
H4D Na1 H5C 98.0 . .
O5 Na1 H5D 32.5 . .
O7 Na1 H5D 102.5 . .
O6 Na1 H5D 147.1 . .
O5' Na1 H5D 17.9 . .
O4' Na1 H5D 132.0 . .
O4 Na1 H5D 116.7 . .
N8 Na1 H5D 53.7 . .
O7' Na1 H5D 107.5 . .
O8' Na1 H5D 92.8 . .
O6' Na1 H5D 150.2 . .
O8' Na1 H5D 74.8 3_666 .
O8 Na1 H5D 73.6 3_666 .
H4A Na1 H5D 133.7 . .
H4B Na1 H5D 112.0 . .
H5B Na1 H5D 44.1 . .
H6B Na1 H5D 151.8 . .
H7A Na1 H5D 94.3 . .
H7B Na1 H5D 91.9 . .
H4C Na1 H5D 148.5 . .
H4D Na1 H5D 126.4 . .
H5C Na1 H5D 30.9 . .
O5 Na1 H7C 94.3 . .
O7 Na1 H7C 1.9 . .
O6 Na1 H7C 87.7 . .
O5' Na1 H7C 98.5 . .
O4' Na1 H7C 90.7 . .
O4 Na1 H7C 88.2 . .
N8 Na1 H7C 100.0 . .
O7' Na1 H7C 17.3 . .
O8' Na1 H7C 151.6 . .
O6' Na1 H7C 93.5 . .
O8' Na1 H7C 126.7 3_666 .
O8 Na1 H7C 124.9 3_666 .
H4A Na1 H7C 90.3 . .
H4B Na1 H7C 72.1 . .
H5B Na1 H7C 76.8 . .
H6B Na1 H7C 99.9 . .
H7A Na1 H7C 16.4 . .
H7B Na1 H7C 18.2 . .
H4C Na1 H7C 91.7 . .
H4D Na1 H7C 74.8 . .
H5C Na1 H7C 81.8 . .
H5D Na1 H7C 100.9 . .
C76 O1 Co1 128.8(2) . .
C73 O3 Co1 138.0(2) . .
Co1 O2 H2A 109.8 . .
Co1 O2 H2B 109.9 . .
H2A O2 H2B 109.4 . .
Co1 O2 H2C 106.4 . .
H2A O2 H2C 121.0 . .
H2B O2 H2C 12.0 . .
Co1 O2 H2D 108.1 . .
H2A O2 H2D 9.5 . .
H2B O2 H2D 118.1 . .
H2C O2 H2D 129.4 . .
Na1 O4 H4A 107.8 . .
Na1 O4 H4B 110.5 . .
H4A O4 H4B 109.5 . .
Na1 O4 H4C 87.5 . .
H4A O4 H4C 20.3 . .
H4B O4 H4C 117.8 . .
Na1 O4 H4D 112.7 . .
H4A O4 H4D 61.6 . .
H4B O4 H4D 49.6 . .
H4C O4 H4D 68.3 . .
Na1 O5 H5A 125.3 . .
Na1 O5 H5B 109.5 . .
H5A O5 H5B 125.3 . .
Na1 O5 H5C 119.4 . .
H5A O5 H5C 100.8 . .
H5B O5 H5C 44.3 . .
Na1 O5 H5D 92.1 . .
H5A O5 H5D 64.2 . .
H5B O5 H5D 117.0 . .
H5C O5 H5D 73.2 . .
Na1 O6 H6A 123.2 . .
Na1 O6 H6B 111.5 . .
H6A O6 H6B 125.3 . .
Na1 O6 H6C 158.3 . .
H6A O6 H6C 35.2 . .
H6B O6 H6C 90.1 . .
Na1 O6 H6D 102.5 . .
H6A O6 H6D 134.2 . .
H6B O6 H6D 9.6 . .
H6C O6 H6D 99.1 . .
Na1 O7 H7A 110.1 . .
Na1 O7 H7B 108.9 . .
H7A O7 H7B 109.3 . .
Na1 O7 H7C 170.4 . .
H7A O7 H7C 62.1 . .
H7B O7 H7C 70.7 . .
Na1 O7 H7D 97.9 . .
H7A O7 H7D 134.9 . .
H7B O7 H7D 26.0 . .
H7C O7 H7D 85.5 . .
Na1 O8 Na1 96.4(5) 3_666 .
Na1 O8 H8A 112.5 3_666 .
Na1 O8 H8A 112.5 . .
Na1 O8 H8B 112.5 3_666 .
Na1 O8 H8B 112.5 . .
H8A O8 H8B 110.0 . .
Na1 O8 H8C 110.8 3_666 .
Na1 O8 H8C 106.8 . .
H8A O8 H8C 116.0 . .
H8B O8 H8C 6.6 . .
Na1 O8 H8D 113.3 3_666 .
Na1 O8 H8D 110.0 . .
H8A O8 H8D 2.5 . .
H8B O8 H8D 111.4 . .
H8C O8 H8D 117.2 . .
H9A O9 H9B 113.1 . .
Co1 O2' H2A 114.5 . .
Co1 O2' H2B 119.2 . .
H2A O2' H2B 112.7 . .
Co1 O2' H2C 109.9 . .
H2A O2' H2C 114.0 . .
H2B O2' H2C 11.9 . .
Co1 O2' H2D 107.9 . .
H2A O2' H2D 11.9 . .
H2B O2' H2D 110.7 . .
H2C O2' H2D 109.4 . .
Na1 O4' H4A 168.8 . .
Na1 O4' H4B 94.0 . .
H4A O4' H4B 92.3 . .
Na1 O4' H4C 109.2 . .
H4A O4' H4C 60.2 . .
H4B O4' H4C 137.0 . .
Na1 O4' H4D 109.2 . .
H4A O4' H4D 73.2 . .
H4B O4' H4D 27.5 . .
H4C O4' H4D 109.5 . .
Na1 O5' H5A 125.4 . .
Na1 O5' H5B 92.1 . .
H5A O5' H5B 93.7 . .
Na1 O5' H5C 109.6 . .
H5A O5' H5C 98.6 . .
H5B O5' H5C 26.7 . .
Na1 O5' H5D 109.6 . .
H5A O5' H5D 103.2 . .
H5B O5' H5D 135.6 . .
H5C O5' H5D 109.3 . .
Na1 O6' H6A 100.8 . .
Na1 O6' H6B 122.6 . .
H6A O6' H6B 136.5 . .
Na1 O6' H6C 125.9 . .
H6A O6' H6C 25.2 . .
H6B O6' H6C 111.4 . .
Na1 O6' H6D 108.8 . .
H6A O6' H6D 150.2 . .
H6B O6' H6D 14.7 . .
H6C O6' H6D 125.2 . .
Na1 O7' H7A 84.6 . .
Na1 O7' H7B 105.4 . .
H7A O7' H7B 70.8 . .
Na1 O7' H7C 109.3 . .
H7A O7' H7C 24.7 . .
H7B O7' H7C 64.1 . .
Na1 O7' H7D 109.5 . .
H7A O7' H7D 120.7 . .
H7B O7' H7D 49.9 . .
H7C O7' H7D 109.4 . .
Na1 O8' Na1 99.2(7) . 3_666
Na1 O8' H8C 111.9 . .
Na1 O8' H8C 112.5 3_666 .
Na1 O8' H8D 111.8 . .
Na1 O8' H8D 111.3 3_666 .
H8C O8' H8D 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N4 1.501(3) .
B1 N6 1.528(3) .
B1 N2 1.553(3) .
B1 H1 0.9800 .
B2 N18 1.498(3) .
B2 N16 1.504(3) .
B2 N14 1.553(3) .
B2 H2 0.9800 .
B3 N22 1.534(3) .
B3 N24 1.540(3) .
B3 N20 1.542(3) .
B3 H3 0.9800 .
C1 N8 1.165(2) .
C1 Fe1 1.896(2) .
C2 N7 1.158(3) .
C2 Fe1 1.889(3) .
C3 N9 1.140(3) .
C3 Fe1 1.903(3) .
C4 N11 1.202(3) .
C4 Fe2 1.886(3) .
C5 N12 1.163(3) .
C5 Fe2 1.896(3) .
C6 N10 1.129(3) .
C6 Fe2 1.925(3) .
C7 N25 1.101(3) .
C7 Fe3 1.909(3) .
C8 N26 1.146(3) .
C8 Fe3 1.883(3) .
C9 N27 1.153(3) .
C9 Fe3 1.880(3) .
C10 N1 1.321(3) .
C10 C11 1.420(4) .
C10 H10 0.9300 .
C11 C16 1.377(4) .
C11 C12 1.396(4) .
C12 C13 1.420(4) .
C12 H12 0.9300 .
C13 C14 1.358(4) .
C13 H13 0.9300 .
C14 C15 1.392(4) .
C14 H14 0.9300 .
C15 C16 1.370(4) .
C15 H15 0.9300 .
C16 N2 1.346(3) .
C17 N3 1.321(3) .
C17 C18 1.423(4) .
C17 H17 0.9300 .
C18 C19 1.388(4) .
C18 C23 1.399(4) .
C19 C20 1.357(4) .
C19 H19 0.9300 .
C20 C21 1.446(5) .
C20 H20 0.9300 .
C21 C22 1.359(4) .
C21 H21 0.9300 .
C22 C23 1.384(4) .
C22 H22 0.9300 .
C23 N4 1.368(3) .
C24 N5 1.322(3) .
C24 C25 1.394(4) .
C24 H24 0.9300 .
C25 C30 1.392(4) .
C25 C26 1.426(4) .
C26 C27 1.350(4) .
C26 H26 0.9300 .
C27 C28 1.418(5) .
C27 H27 0.9300 .
C28 C29 1.388(4) .
C28 H28 0.9300 .
C29 C30 1.378(4) .
C29 H29 0.9300 .
C30 N6 1.367(3) .
C31 N15 1.340(3) .
C31 C32 1.404(4) .
C31 H31 0.9300 .
C32 C37 1.399(4) .
C32 C33 1.409(4) .
C33 C34 1.353(4) .
C33 H33 0.9300 .
C34 C35 1.414(4) .
C34 H34 0.9300 .
C35 C36 1.393(4) .
C35 H35 0.9300 .
C36 C37 1.424(4) .
C36 H36 0.9300 .
C37 N16 1.353(3) .
C38 N17 1.316(3) .
C38 C39 1.389(4) .
C38 H38 0.9300 .
C39 C44 1.408(4) .
C39 C40 1.452(4) .
C40 C41 1.353(4) .
C40 H40 0.9300 .
C41 C42 1.362(4) .
C41 H41 0.9300 .
C42 C43 1.416(4) .
C42 H42 0.9300 .
C43 C44 1.404(4) .
C43 H43 0.9300 .
C44 N18 1.366(3) .
C45 N13 1.288(3) .
C45 C46 1.404(4) .
C45 H45 0.9300 .
C46 C51 1.383(3) .
C46 C47 1.389(4) .
C47 C48 1.395(4) .
C47 H47 0.9300 .
C48 C49 1.391(4) .
C48 H48 0.9300 .
C49 C50 1.394(4) .
C49 H49 0.9300 .
C50 C51 1.397(4) .
C50 H50 0.9300 .
C51 N14 1.354(3) .
C52 N19 1.320(3) .
C52 C53 1.383(4) .
C52 H52 0.9300 .
C53 C58 1.372(4) .
C53 C54 1.456(4) .
C54 C55 1.341(4) .
C54 H54 0.9300 .
C55 C56 1.381(5) .
C55 H55 0.9300 .
C56 C57 1.410(4) .
C56 H56 0.9300 .
C57 C58 1.432(4) .
C57 H57 0.9300 .
C58 N20 1.365(3) .
C59 N23 1.319(3) .
C59 C60 1.413(4) .
C59 H59 0.9300 .
C60 C65 1.400(4) .
C60 C61 1.414(4) .
C61 C62 1.396(4) .
C61 H61 0.9300 .
C62 C63 1.409(4) .
C62 H62 0.9300 .
C63 C64 1.382(4) .
C63 H63 0.9300 .
C64 C65 1.423(4) .
C64 H64 0.9300 .
C65 N24 1.330(3) .
C66 N21 1.324(3) .
C66 C67 1.390(4) .
C66 H66 0.9300 .
C67 C72 1.381(3) .
C67 C68 1.392(4) .
C68 C69 1.378(4) .
C68 H68 0.9300 .
C69 C70 1.379(4) .
C69 H69 0.9300 .
C70 C71 1.393(3) .
C70 H70 0.9300 .
C71 C72 1.391(4) .
C71 H71 0.9300 .
C72 N22 1.376(3) .
C73 O3 1.177(4) .
C73 N28 1.451(4) .
C73 H73 0.9300 .
C74 N28 1.524(4) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 N28 1.530(4) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 O1 1.162(4) .
C76 N29 1.495(4) .
C76 H76 0.9300 .
C77 N29 1.487(4) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 N29 1.499(4) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
Fe1 N5 1.961(2) .
Fe1 N1 1.965(2) .
Fe1 N3 1.970(2) .
Fe2 N15 1.966(2) .
Fe2 N13 1.973(2) .
Fe2 N17 1.985(2) .
Fe3 N23 1.959(2) .
Fe3 N21 1.973(2) .
Fe3 N19 1.975(2) .
Co1 O1 2.065(2) .
Co1 N11 2.099(2) .
Co1 N25 2.144(2) .
Co1 N7 2.152(2) .
Co1 O3 2.173(2) .
Co1 O2' 2.266(12) .
Co1 O2 2.335(10) .
N1 N2 1.358(3) .
N3 N4 1.372(3) .
N5 N6 1.358(3) .
N8 Na1 2.231(3) .
N13 N14 1.358(3) .
N15 N16 1.356(3) .
N17 N18 1.353(3) .
N19 N20 1.353(3) .
N21 N22 1.343(3) .
N23 N24 1.384(3) .
Na1 O5 2.136(8) .
Na1 O7 2.159(8) .
Na1 O6 2.16(2) .
Na1 O5' 2.184(10) .
Na1 O4' 2.199(8) .
Na1 O4 2.214(8) .
Na1 O7' 2.277(8) .
Na1 O8' 2.285(15) .
Na1 O6' 2.29(2) .
Na1 O8' 2.303(18) 3_666
Na1 O8 2.328(13) 3_666
Na1 H4A 2.6009 .
Na1 H4B 2.6323 .
Na1 H5B 2.5457 .
Na1 H6B 2.5923 .
Na1 H7A 2.5749 .
Na1 H7B 2.5616 .
Na1 H4C 2.6027 .
Na1 H4D 2.6022 .
Na1 H5C 2.5928 .
Na1 H5D 2.5927 .
Na1 H7C 2.6776 .
O2 H2A 0.8451 .
O2 H2B 0.8453 .
O4 H4A 0.8465 .
O4 H4B 0.8455 .
O5 H5A 0.8455 .
O5 H5B 0.8455 .
O6 H6A 0.8451 .
O6 H6B 0.8467 .
O7 H7A 0.8450 .
O7 H7B 0.8458 .
O8 Na1 2.328(13) 3_666
O8 H8A 0.9700 .
O8 H8B 0.9700 .
O9 H9A 0.8460 .
O9 H9B 0.8455 .
O2' H2C 0.8453 .
O2' H2D 0.8450 .
O4' H4C 0.8461 .
O4' H4D 0.8451 .
O5' H5C 0.8458 .
O5' H5D 0.8456 .
O6' H6C 0.8450 .
O6' H6D 0.8463 .
O7' H7C 0.8453 .
O7' H7D 0.8457 .
O8' Na1 2.303(18) 3_666
O8' H8C 0.9651 .
O8' H8D 0.9658 .
