#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321777.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_4321777
loop_
_publ_author_name
'Paul V. Bernhardt'
'Manuel Martinez'
_publ_section_title
;
 The First Structurally Characterized Discrete Dinuclear μ-Cyano
 Hexacyanoferrate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              424
_journal_page_last               425
_journal_paper_doi               10.1021/ic981019u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H37 Co Fe N11 Na O4'
_chemical_formula_weight         609.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   21.224(5)
_cell_length_b                   10.7537(8)
_cell_length_c                   22.723(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     4630.8(16)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XTAL3.2
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8847
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.77
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_obs          0.0923
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3227
_refine_ls_wR_factor_obs         0.2453
_reflns_number_observed          4158
_reflns_number_total             8599
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981019u.cif
_cod_data_source_block           1359pb33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4630.8(15)
_cod_database_code               4321777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.60205(13) 0.4714(2) 0.16303(12) 0.0352(6) Uani 1 d . .
N11 N 0.5990(8) 0.6324(15) 0.2032(8) 0.044(4) Uani 1 d . .
H11 H 0.5676(8) 0.6821(15) 0.1710(8) 0.053 Uiso 1 d R .
N12 N 0.6800(9) 0.5454(17) 0.1504(8) 0.050(4) Uani 1 d . .
H12 H 0.6640(9) 0.5489(17) 0.1060(8) 0.060 Uiso 1 d R .
N13 N 0.6034(7) 0.3182(16) 0.1179(7) 0.038(4) Uani 1 d . .
H13 H 0.6048(7) 0.2550(16) 0.1451(7) 0.045 Uiso 1 d R .
N14 N 0.5227(8) 0.3961(16) 0.1706(7) 0.039(4) Uani 1 d . .
H14 H 0.5337(8) 0.3139(16) 0.1780(7) 0.046 Uiso 1 d R .
N15 N 0.5340(8) 0.5231(13) 0.0761(8) 0.035(4) Uani 1 d . .
H15A H 0.5104(8) 0.5912(13) 0.0782(8) 0.043 Uiso 1 d R .
H15B H 0.5548(8) 0.5391(13) 0.0501(8) 0.043 Uiso 1 d R .
C11 C 0.6694(12) 0.6883(21) 0.2276(10) 0.051(5) Uani 1 d . .
H11A H 0.7032(12) 0.6469(21) 0.2671(10) 0.061 Uiso 1 d R .
H11B H 0.6677(12) 0.7756(21) 0.2375(10) 0.061 Uiso 1 d R .
C12 C 0.6892(12) 0.6748(19) 0.1712(12) 0.053(6) Uani 1 d . .
H12A H 0.6603(12) 0.7283(19) 0.1346(12) 0.063 Uiso 1 d R .
H12B H 0.7382(12) 0.6988(19) 0.1866(12) 0.063 Uiso 1 d R .
C13 C 0.7457(11) 0.4670(25) 0.1759(12) 0.060(6) Uani 1 d . .
H13A H 0.7724(11) 0.4795(25) 0.2230(12) 0.072 Uiso 1 d R .
H13B H 0.7745(11) 0.4963(25) 0.1556(12) 0.072 Uiso 1 d R .
C14 C 0.7318(13) 0.3263(22) 0.1614(13) 0.065(7) Uani 1 d . .
H14A H 0.7706(13) 0.2914(22) 0.1553(13) 0.077 Uiso 1 d R .
H14B H 0.7318(13) 0.2870(22) 0.1998(13) 0.077 Uiso 1 d R .
C15 C 0.6658(9) 0.2975(22) 0.1036(10) 0.047(5) Uani 1 d . .
H15C H 0.6668(9) 0.2115(22) 0.0910(10) 0.056 Uiso 1 d R .
H15D H 0.6605(9) 0.3499(22) 0.0669(10) 0.056 Uiso 1 d R .
C16 C 0.5344(11) 0.3040(17) 0.0556(10) 0.047(5) Uani 1 d . .
H16A H 0.5433(11) 0.3040(17) 0.0172(10) 0.057 Uiso 1 d R .
H16B H 0.5120(11) 0.2259(17) 0.0564(10) 0.057 Uiso 1 d R .
C17 C 0.4855(11) 0.4133(22) 0.0512(10) 0.051(5) Uani 1 d . .
C18 C 0.4602(11) 0.4000(22) 0.1050(10) 0.048(5) Uani 1 d . .
H18A H 0.4310(11) 0.4710(22) 0.1026(10) 0.058 Uiso 1 d R .
H18B H 0.4321(11) 0.3252(22) 0.0978(10) 0.058 Uiso 1 d R .
C19 C 0.5045(13) 0.4382(21) 0.2245(12) 0.054(6) Uani 1 d . .
H19A H 0.4585(13) 0.4051(21) 0.2158(12) 0.065 Uiso 1 d R .
H19B H 0.5389(13) 0.4018(21) 0.2655(12) 0.065 Uiso 1 d R .
C110 C 0.5042(12) 0.5691(22) 0.2328(11) 0.051(6) Uani 1 d . .
H11C H 0.4872(12) 0.5871(22) 0.2649(11) 0.062 Uiso 1 d R .
H11D H 0.4717(12) 0.6066(22) 0.1913(11) 0.062 Uiso 1 d R .
C111 C 0.5790(11) 0.6295(21) 0.2580(10) 0.051(5) Uani 1 d . .
H11E H 0.5787(11) 0.7133(21) 0.2735(10) 0.062 Uiso 1 d R .
H11F H 0.6135(11) 0.5816(21) 0.2944(10) 0.062 Uiso 1 d R .
C112 C 0.4273(12) 0.4285(25) -0.0138(11) 0.066(7) Uani 1 d . .
H11G H 0.3987(12) 0.4975(25) -0.0136(11) 0.098 Uiso 1 d R .
H11H H 0.3992(12) 0.3541(25) -0.0258(11) 0.098 Uiso 1 d R .
H11I H 0.4451(12) 0.4438(25) -0.0452(11) 0.098 Uiso 1 d R .
Fe1 Fe 0.7705(2) 0.3451(3) 0.3873(2) 0.0516(8) Uani 1 d . .
C1A C 0.7015(10) 0.3799(16) 0.2980(9) 0.034(4) Uani 1 d . .
N1A N 0.6619(9) 0.4066(16) 0.2469(8) 0.040(4) Uani 1 d . .
C2A C 0.8417(13) 0.3861(28) 0.3608(13) 0.073(8) Uani 1 d . .
N2A N 0.8792(13) 0.4133(32) 0.3418(14) 0.111(10) Uani 1 d . .
C3A C 0.8406(14) 0.3103(22) 0.4789(12) 0.064(6) Uani 1 d . .
N3A N 0.8814(12) 0.2910(20) 0.5297(10) 0.074(6) Uani 1 d . .
C4A C 0.6991(17) 0.3157(31) 0.4104(12) 0.084(9) Uani 1 d . .
N4A N 0.6530(14) 0.2988(51) 0.4276(13) 0.156(17) Uani 1 d . .
C5A C 0.7664(12) 0.5168(23) 0.4055(11) 0.059(6) Uani 1 d . .
N5A N 0.7709(15) 0.6240(23) 0.4202(11) 0.088(7) Uani 1 d . .
C6A C 0.7758(11) 0.1808(24) 0.3690(11) 0.056(6) Uani 1 d . .
N6A N 0.7792(15) 0.0725(27) 0.3533(14) 0.096(8) Uani 1 d . .
Co2 Co -0.0957(2) -0.3700(3) -0.38428(15) 0.0580(8) Uani 1 d . .
N21 N -0.1428(12) -0.5254(23) -0.3759(10) 0.074(6) Uani 1 d . .
H21 H -0.1275(12) -0.5882(23) -0.3930(10) 0.089 Uiso 1 d R .
N22 N -0.1931(12) -0.3070(25) -0.4394(10) 0.073(6) Uani 1 d . .
H22 H -0.2046(12) -0.3286(25) -0.4817(10) 0.088 Uiso 1 d R .
N23 N -0.0503(15) -0.2193(23) -0.3958(12) 0.089(8) Uani 1 d . .
H23 H -0.0115(15) -0.2143(23) -0.3560(12) 0.107 Uiso 1 d R .
N24 N -0.0091(14) -0.4383(23) -0.3361(9) 0.081(7) Uani 1 d . .
H24 H 0.0128(14) -0.3848(23) -0.3018(9) 0.097 Uiso 1 d R .
N25 N -0.0829(11) -0.4336(21) -0.4596(10) 0.069(6) Uani 1 d . .
H25A H -0.0838(11) -0.5173(21) -0.4612(10) 0.082 Uiso 1 d R .
H25B H -0.1161(11) -0.4031(21) -0.4979(10) 0.082 Uiso 1 d R .
C21 C -0.2205(14) -0.5111(41) -0.4179(15) 0.100(12) Uani 1 d . .
H21A H -0.2334(14) -0.5429(41) -0.4619(15) 0.120 Uiso 1 d R .
H21B H -0.2469(14) -0.5564(41) -0.3994(15) 0.120 Uiso 1 d R .
C22 C -0.2343(16) -0.3737(37) -0.4213(16) 0.093(10) Uani 1 d . .
H22A H -0.2832(16) -0.3588(37) -0.4523(16) 0.111 Uiso 1 d R .
H22B H -0.2277(16) -0.3466(37) -0.3781(16) 0.111 Uiso 1 d R .
C23 C -0.2015(17) -0.1720(31) -0.4383(16) 0.086(9) Uani 1 d . .
H23A H -0.1934(17) -0.1467(31) -0.3944(16) 0.103 Uiso 1 d R .
H23B H -0.2499(17) -0.1512(31) -0.4684(16) 0.103 Uiso 1 d R .
C24 C -0.1556(23) -0.0973(33) -0.4582(13) 0.119(15) Uani 1 d . .
H24A H -0.1726(23) -0.0125(33) -0.4687(13) 0.143 Uiso 1 d R .
H24B H -0.1548(23) -0.1337(33) -0.4970(13) 0.143 Uiso 1 d R .
C25 C -0.0798(23) -0.0958(32) -0.4020(17) 0.111(14) Uani 1 d . .
H25C H -0.0504(23) -0.0360(32) -0.4101(17) 0.133 Uiso 1 d R .
H25D H -0.0814(23) -0.0734(32) -0.3614(17) 0.133 Uiso 1 d R .
C26 C -0.0178(16) -0.2479(28) -0.4390(12) 0.076(8) Uani 1 d . .
H26A H 0.0289(16) -0.2111(28) -0.4208(12) 0.091 Uiso 1 d R .
H26B H -0.0459(16) -0.2121(28) -0.4822(12) 0.091 Uiso 1 d R .
C27 C -0.0134(12) -0.3841(33) -0.4458(13) 0.076(8) Uani 1 d . .
C28 C 0.0363(13) -0.4309(38) -0.3763(13) 0.096(11) Uani 1 d . .
H28A H 0.0761(13) -0.3750(38) -0.3548(13) 0.115 Uiso 1 d R .
H28B H 0.0539(13) -0.5129(38) -0.3790(13) 0.115 Uiso 1 d R .
C29 C 0.0015(13) -0.5593(41) -0.3064(16) 0.111(15) Uani 1 d . .
H29A H 0.0514(13) -0.5693(41) -0.2772(16) 0.133 Uiso 1 d R .
H29B H -0.0123(13) -0.6227(41) -0.3403(16) 0.133 Uiso 1 d R .
C210 C -0.0399(24) -0.5718(36) -0.2630(16) 0.125(15) Uani 1 d . .
H21C H -0.0255(24) -0.5088(36) -0.2288(16) 0.150 Uiso 1 d R .
H21D H -0.0295(24) -0.6526(36) -0.2416(16) 0.150 Uiso 1 d R .
C211 C -0.1280(19) -0.5642(35) -0.3116(14) 0.100(11) Uani 1 d . .
H21E H -0.1504(19) -0.6438(35) -0.3136(14) 0.121 Uiso 1 d R .
H21F H -0.1481(19) -0.5035(35) -0.2933(14) 0.121 Uiso 1 d R .
C212 C 0.0120(17) -0.4194(33) -0.4931(15) 0.088(9) Uani 1 d . .
H21G H -0.0215(17) -0.3927(33) -0.5363(15) 0.132 Uiso 1 d R .
H21H H 0.0170(17) -0.5081(33) -0.4928(15) 0.132 Uiso 1 d R .
H21I H 0.0568(17) -0.3808(33) -0.4818(15) 0.132 Uiso 1 d R .
Fe2 Fe -0.1062(2) -0.1859(3) -0.19166(15) 0.0516(8) Uani 1 d . .
C1B C -0.1575(11) -0.3274(25) -0.1862(10) 0.049(6) Uani 1 d . .
N1B N -0.1916(11) -0.4115(22) -0.1895(10) 0.066(6) Uani 1 d . .
C2B C -0.0999(12) -0.2625(21) -0.2631(11) 0.052(6) Uani 1 d . .
N2B N -0.0962(10) -0.3059(22) -0.3084(8) 0.064(6) Uani 1 d . .
C3B C -0.0199(15) -0.2652(22) -0.1298(11) 0.058(7) Uani 1 d . .
N3B N 0.0332(10) -0.3130(22) -0.0948(9) 0.063(6) Uani 1 d . .
C4B C -0.1140(13) -0.1088(22) -0.1232(13) 0.062(7) Uani 1 d . .
N4B N -0.1204(13) -0.0571(20) -0.0777(11) 0.079(7) Uani 1 d . .
C5B C -0.1931(16) -0.1158(24) -0.2554(13) 0.071(7) Uani 1 d . .
N5B N -0.2453(15) -0.0784(28) -0.2954(12) 0.103(9) Uani 1 d . .
C6B C -0.0552(15) -0.0459(30) -0.2010(12) 0.077(8) Uani 1 d . .
N6B N -0.0193(19) 0.0271(32) -0.2077(17) 0.133(12) Uani 1 d . .
Co3 Co 0.19366(14) -0.2140(3) 0.07380(13) 0.0424(7) Uani 1 d . .
N31 N 0.2367(12) -0.3785(22) 0.0787(13) 0.080(7) Uani 1 d . .
H31 H 0.2071(12) -0.4325(22) 0.0846(13) 0.096 Uiso 1 d R .
N32 N 0.1802(8) -0.2158(18) -0.0182(8) 0.049(4) Uani 1 d . .
H32 H 0.1375(8) -0.2523(18) -0.0423(8) 0.059 Uiso 1 d R .
N33 N 0.1464(10) -0.0537(16) 0.0690(9) 0.055(5) Uani 1 d . .
H33 H 0.1689(10) -0.0182(16) 0.1096(9) 0.066 Uiso 1 d R .
N34 N 0.2040(10) -0.2205(25) 0.1646(9) 0.074(7) Uani 1 d . .
H34 H 0.2255(10) -0.1484(25) 0.1847(9) 0.089 Uiso 1 d R .
N35 N 0.1016(9) -0.2871(18) 0.0498(9) 0.055(5) Uani 1 d . .
H35A H 0.0738(9) -0.2829(18) 0.0061(9) 0.066 Uiso 1 d R .
H35B H 0.1054(9) -0.3668(18) 0.0630(9) 0.066 Uiso 1 d R .
C31 C 0.2359(22) -0.4125(32) 0.0163(17) 0.109(12) Uani 1 d . .
H31A H 0.2757(22) -0.4656(32) 0.0236(17) 0.131 Uiso 1 d R .
H31B H 0.1929(22) -0.4589(32) -0.0092(17) 0.131 Uiso 1 d R .
C32 C 0.2357(16) -0.3066(29) -0.0198(15) 0.079(8) Uani 1 d . .
H32A H 0.2246(16) -0.3284(29) -0.0648(15) 0.095 Uiso 1 d R .
H32B H 0.2823(16) -0.2693(29) 0.0007(15) 0.095 Uiso 1 d R .
C33 C 0.1768(15) -0.0964(27) -0.0502(12) 0.074(8) Uani 1 d . .
H33A H 0.1638(15) -0.1102(27) -0.0965(12) 0.089 Uiso 1 d R .
H33B H 0.2233(15) -0.0587(27) -0.0302(12) 0.089 Uiso 1 d R .
C34 C 0.1276(17) -0.0100(30) -0.0451(14) 0.081(8) Uani 1 d . .
H34A H 0.1194(17) 0.0583(30) -0.0756(14) 0.097 Uiso 1 d R .
H34B H 0.0830(17) -0.0529(30) -0.0583(14) 0.097 Uiso 1 d R .
C35 C 0.1477(16) 0.0395(27) 0.0190(19) 0.109(13) Uani 1 d . .
H35C H 0.1175(16) 0.1092(27) 0.0164(19) 0.131 Uiso 1 d R .
H35D H 0.1955(16) 0.0706(27) 0.0353(19) 0.131 Uiso 1 d R .
C36 C 0.0725(12) -0.0821(36) 0.0576(15) 0.089(11) Uani 1 d . .
H36A H 0.0401(12) -0.0829(36) 0.0109(15) 0.107 Uiso 1 d R .
H36B H 0.0565(12) -0.0200(36) 0.0788(15) 0.107 Uiso 1 d R .
C37 C 0.0753(13) -0.2051(34) 0.0868(12) 0.080(10) Uani 1 d . .
C38 C 0.1272(14) -0.2149(34) 0.1571(13) 0.092(11) Uani 1 d . .
H38A H 0.1182(14) -0.2898(34) 0.1758(13) 0.110 Uiso 1 d R .
H38B H 0.1226(14) -0.1441(34) 0.1813(13) 0.110 Uiso 1 d R .
C39 C 0.2510(24) -0.3204(58) 0.2101(17) 0.156(20) Uani 1 d . .
H39A H 0.2534(24) -0.3158(58) 0.2537(17) 0.187 Uiso 1 d R .
H39B H 0.2295(24) -0.3993(58) 0.1906(17) 0.187 Uiso 1 d R .
C310 C 0.3093(23) -0.3492(52) 0.2080(22) 0.144(16) Uiso 1 d . .
H31C H 0.3417(23) -0.3944(52) 0.2468(22) 0.173 Uiso 1 d R .
H31D H 0.3249(23) -0.2634(52) 0.2123(22) 0.173 Uiso 1 d R .
C311 C 0.3098(19) -0.3913(41) 0.1419(17) 0.114(11) Uiso 1 d . .
H31E H 0.3468(19) -0.3528(41) 0.1343(17) 0.137 Uiso 1 d R .
H31F H 0.3212(19) -0.4789(41) 0.1503(17) 0.137 Uiso 1 d R .
C312 C 0.0013(14) -0.2497(41) 0.0745(15) 0.116(15) Uani 1 d . .
H31G H -0.0311(14) -0.2414(41) 0.0286(15) 0.174 Uiso 1 d R .
H31H H -0.0140(14) -0.1982(41) 0.1001(15) 0.174 Uiso 1 d R .
H31I H 0.0027(14) -0.3349(41) 0.0876(15) 0.174 Uiso 1 d R .
Fe3 Fe 0.42319(13) -0.0140(3) 0.13583(13) 0.0375(6) Uani 1 d . .
C1C C 0.3938(11) 0.1317(21) 0.1633(10) 0.044(5) Uani 1 d . .
N1C N 0.3787(13) 0.2129(27) 0.1848(12) 0.090(8) Uani 1 d . .
C2C C 0.4507(9) -0.1627(18) 0.1090(8) 0.032(4) Uani 1 d . .
N2C N 0.4672(10) -0.2553(18) 0.0930(9) 0.055(5) Uani 1 d . .
C3C C 0.3913(10) 0.0468(17) 0.0482(10) 0.036(4) Uani 1 d . .
N3C N 0.3750(9) 0.0831(19) -0.0041(9) 0.052(5) Uani 1 d . .
C4C C 0.3316(12) -0.0812(20) 0.1112(9) 0.045(5) Uani 1 d . .
N4C N 0.2787(9) -0.1285(17) 0.0996(9) 0.049(4) Uani 1 d . .
C5C C 0.5122(11) 0.0605(20) 0.1608(11) 0.049(5) Uani 1 d . .
N5C N 0.5708(10) 0.0989(20) 0.1788(9) 0.066(6) Uani 1 d . .
C6C C 0.4537(12) -0.0804(22) 0.2223(12) 0.054(6) Uani 1 d . .
N6C N 0.4723(12) -0.1197(23) 0.2745(12) 0.078(7) Uani 1 d . .
Na1 Na 0.1617(9) -0.6644(20) -0.1115(9) 0.144(6) Uani 1 d . .
Na2 Na 0.7101(11) 0.0090(22) 0.2151(11) 0.165(7) Uani 1 d . .
Na3 Na 0.0658(13) -0.1267(32) -0.2540(13) 0.215(11) Uani 1 d . .
O1 O 0.2039(16) -0.5096(31) -0.1525(16) 0.158(12) Uani 1 d . .
O2 O 0.8425(14) 0.8201(19) 0.3771(14) 0.117(8) Uani 1 d . .
O3 O 0.0987(16) -0.8076(28) -0.1889(14) 0.135(10) Uani 1 d . .
O4 O 0.1005(15) -0.5504(39) -0.0651(15) 0.165(13) Uani 1 d . .
O5 O 0.8910(17) 0.6681(28) 0.3077(13) 0.150(12) Uani 1 d . .
O6 O 0.2532(14) -0.7425(31) -0.0289(16) 0.156(12) Uani 1 d . .
O7 O 0.0923(12) -0.3523(32) -0.1916(13) 0.132(10) Uani 1 d . .
O8 O 0.2475(13) 0.3119(25) 0.0841(14) 0.128(9) Uani 1 d . .
O9 O -0.3198(19) -0.5230(46) -0.2673(18) 0.191(13) Uiso 1 d . .
O10 O 0.5899(17) -0.0700(34) 0.3828(15) 0.158(11) Uiso 1 d . .
O11 O 0.3717(24) 0.3378(55) 0.2904(22) 0.241(19) Uiso 1 d . .
O12 O -0.0937(41) -0.8303(91) -0.3462(39) 0.387(39) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Co Co 0.3494 0.9721 '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'
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
N1A Co1 N15 173.8(7) . . ?
N1A Co1 N14 88.4(7) . . ?
N15 Co1 N14 86.1(6) . . ?
N1A Co1 N13 93.2(7) . . ?
N15 Co1 N13 83.5(6) . . ?
N14 Co1 N13 85.0(6) . . ?
N1A Co1 N12 93.9(7) . . ?
N15 Co1 N12 91.5(7) . . ?
N14 Co1 N12 177.0(7) . . ?
N13 Co1 N12 93.0(7) . . ?
N1A Co1 N11 90.2(7) . . ?
N15 Co1 N11 93.2(7) . . ?
N14 Co1 N11 96.6(7) . . ?
N13 Co1 N11 176.2(7) . . ?
N12 Co1 N11 85.3(7) . . ?
C11 N11 C111 108.6(15) . . ?
C11 N11 Co1 107.1(12) . . ?
C111 N11 Co1 116.8(13) . . ?
C12 N12 C13 116.5(18) . . ?
C12 N12 Co1 109.8(14) . . ?
C13 N12 Co1 114.3(13) . . ?
C15 N13 C16 110.7(14) . . ?
C15 N13 Co1 117.3(12) . . ?
C16 N13 Co1 109.8(11) . . ?
C18 N14 C19 111.5(16) . . ?
C18 N14 Co1 108.5(12) . . ?
C19 N14 Co1 119.7(12) . . ?
C17 N15 Co1 103.3(12) . . ?
N11 C11 C12 105.3(16) . . ?
N12 C12 C11 108.4(16) . . ?
N12 C13 C14 114.3(18) . . ?
C15 C14 C13 114.4(20) . . ?
C14 C15 N13 110.6(16) . . ?
N13 C16 C17 108.8(16) . . ?
C112 C17 N15 115.0(20) . . ?
C112 C17 C16 113.1(19) . . ?
N15 C17 C16 104.3(15) . . ?
C112 C17 C18 112.2(18) . . ?
N15 C17 C18 101.4(16) . . ?
C16 C17 C18 110.0(18) . . ?
N14 C18 C17 109.0(16) . . ?
C110 C19 N14 114.9(18) . . ?
C19 C110 C111 113.3(20) . . ?
N11 C111 C110 109.1(16) . . ?
C6A Fe1 C4A 92.3(13) . . ?
C6A Fe1 C5A 178.8(11) . . ?
C4A Fe1 C5A 88.9(13) . . ?
C6A Fe1 C2A 90.8(12) . . ?
C4A Fe1 C2A 176.2(14) . . ?
C5A Fe1 C2A 88.0(12) . . ?
C6A Fe1 C1A 92.5(8) . . ?
C4A Fe1 C1A 90.0(10) . . ?
C5A Fe1 C1A 87.3(8) . . ?
C2A Fe1 C1A 87.6(9) . . ?
C6A Fe1 C3A 87.8(9) . . ?
C4A Fe1 C3A 89.5(11) . . ?
C5A Fe1 C3A 92.4(9) . . ?
C2A Fe1 C3A 92.8(10) . . ?
C1A Fe1 C3A 179.5(9) . . ?
N1A C1A Fe1 176.4(16) . . ?
C1A N1A Co1 172.4(16) . . ?
N2A C2A Fe1 175.2(24) . . ?
C2A N2A Na3 148.9(31) . 2_655 ?
N3A C3A Fe1 177.8(25) . . ?
N4A C4A Fe1 177.7(28) . . ?
N5A C5A Fe1 173.4(24) . . ?
N6A C6A Fe1 176.2(24) . . ?
C6A N6A Na2 118.2(21) . . ?
N24 Co2 N2B 91.0(8) . . ?
N24 Co2 N23 89.4(12) . . ?
N2B Co2 N23 91.5(10) . . ?
N24 Co2 N25 83.5(9) . . ?
N2B Co2 N25 173.1(8) . . ?
N23 Co2 N25 84.4(9) . . ?
N24 Co2 N22 176.0(11) . . ?
N2B Co2 N22 91.1(9) . . ?
N23 Co2 N22 93.9(12) . . ?
N25 Co2 N22 94.7(9) . . ?
N24 Co2 N21 91.1(10) . . ?
N2B Co2 N21 90.6(9) . . ?
N23 Co2 N21 177.9(8) . . ?
N25 Co2 N21 93.6(8) . . ?
N22 Co2 N21 85.5(10) . . ?
C211 N21 C21 111.0(22) . . ?
C211 N21 Co2 117.2(20) . . ?
C21 N21 Co2 108.0(20) . . ?
C22 N22 C23 115.3(27) . . ?
C22 N22 Co2 105.2(19) . . ?
C23 N22 Co2 115.2(20) . . ?
C25 N23 C26 116.3(23) . . ?
C25 N23 Co2 123.6(22) . . ?
C26 N23 Co2 108.9(17) . . ?
C29 N24 C28 107.8(25) . . ?
C29 N24 Co2 123.5(21) . . ?
C28 N24 Co2 110.0(16) . . ?
C27 N25 Co2 101.9(15) . . ?
N21 C21 C22 105.5(24) . . ?
N22 C22 C21 113.9(28) . . ?
N22 C23 C24 115.5(28) . . ?
C23 C24 C25 109.7(25) . . ?
N23 C25 C24 108.5(27) . . ?
N23 C26 C27 110.4(22) . . ?
C212 C27 N25 114.8(23) . . ?
C212 C27 C26 113.4(26) . . ?
N25 C27 C26 106.2(23) . . ?
C212 C27 C28 111.3(25) . . ?
N25 C27 C28 105.2(22) . . ?
C26 C27 C28 105.2(25) . . ?
C27 C28 N24 106.8(19) . . ?
N24 C29 C210 110.8(24) . . ?
C29 C210 C211 110.2(22) . . ?
N21 C211 C210 110.9(23) . . ?
C4B Fe2 C2B 178.7(11) . . ?
C4B Fe2 C1B 91.9(10) . . ?
C2B Fe2 C1B 88.4(9) . . ?
C4B Fe2 C5B 92.2(11) . . ?
C2B Fe2 C5B 86.5(10) . . ?
C1B Fe2 C5B 88.9(10) . . ?
C4B Fe2 C6B 90.6(10) . . ?
C2B Fe2 C6B 89.1(10) . . ?
C1B Fe2 C6B 177.4(10) . . ?
C5B Fe2 C6B 90.4(12) . . ?
C4B Fe2 C3B 90.1(10) . . ?
C2B Fe2 C3B 91.2(9) . . ?
C1B Fe2 C3B 89.0(9) . . ?
C5B Fe2 C3B 176.9(10) . . ?
C6B Fe2 C3B 91.6(11) . . ?
N1B C1B Fe2 173.2(20) . . ?
N2B C2B Fe2 177.6(21) . . ?
C2B N2B Co2 176.3(20) . . ?
N3B C3B Fe2 177.0(19) . . ?
N4B C4B Fe2 179.0(25) . . ?
N5B C5B Fe2 176.7(26) . . ?
N6B C6B Fe2 171.4(30) . . ?
C6B N6B Na3 102.3(26) . . ?
N4C Co3 N35 173.9(8) . . ?
N4C Co3 N31 93.8(9) . . ?
N35 Co3 N31 92.0(9) . . ?
N4C Co3 N33 89.0(8) . . ?
N35 Co3 N33 85.2(9) . . ?
N31 Co3 N33 177.1(9) . . ?
N4C Co3 N34 93.0(8) . . ?
N35 Co3 N34 84.5(8) . . ?
N31 Co3 N34 94.5(11) . . ?
N33 Co3 N34 84.4(9) . . ?
N4C Co3 N32 89.8(7) . . ?
N35 Co3 N32 92.9(7) . . ?
N31 Co3 N32 83.9(9) . . ?
N33 Co3 N32 97.1(8) . . ?
N34 Co3 N32 176.9(9) . . ?
C31 N31 C311 116.2(24) . . ?
C31 N31 Co3 111.7(18) . . ?
C311 N31 Co3 111.8(21) . . ?
C33 N32 C32 114.3(19) . . ?
C33 N32 Co3 117.9(15) . . ?
C32 N32 Co3 106.4(14) . . ?
C36 N33 C35 111.8(22) . . ?
C36 N33 Co3 107.3(18) . . ?
C35 N33 Co3 115.9(17) . . ?
C39 N34 C38 115.9(25) . . ?
C39 N34 Co3 117.9(21) . . ?
C38 N34 Co3 105.3(14) . . ?
C37 N35 Co3 100.8(13) . . ?
C32 C31 N31 111.1(27) . . ?
C31 C32 N32 107.6(21) . . ?
C34 C33 N32 113.6(21) . . ?
C35 C34 C33 115.5(27) . . ?
C34 C35 N33 114.8(23) . . ?
C37 C36 N33 106.1(24) . . ?
C36 C37 C38 114.3(24) . . ?
C36 C37 N35 103.2(19) . . ?
C38 C37 N35 106.3(26) . . ?
C36 C37 C312 111.5(29) . . ?
C38 C37 C312 112.1(22) . . ?
N35 C37 C312 108.9(22) . . ?
C37 C38 N34 110.7(18) . . ?
C310 C39 N34 119.4(38) . . ?
C39 C310 C311 121.3(39) . . ?
C310 C311 N31 114.7(30) . . ?
C5C Fe3 C1C 89.1(9) . . ?
C5C Fe3 C2C 92.5(8) . . ?
C1C Fe3 C2C 178.2(8) . . ?
C5C Fe3 C4C 177.1(10) . . ?
C1C Fe3 C4C 88.1(9) . . ?
C2C Fe3 C4C 90.4(8) . . ?
C5C Fe3 C3C 90.3(9) . . ?
C1C Fe3 C3C 92.6(8) . . ?
C2C Fe3 C3C 88.3(7) . . ?
C4C Fe3 C3C 89.3(8) . . ?
C5C Fe3 C6C 91.2(10) . . ?
C1C Fe3 C6C 88.8(9) . . ?
C2C Fe3 C6C 90.3(8) . . ?
C4C Fe3 C6C 89.3(9) . . ?
C3C Fe3 C6C 178.0(9) . . ?
N1C C1C Fe3 174.0(23) . . ?
N2C C2C Fe3 179.1(16) . . ?
N3C C3C Fe3 177.0(16) . . ?
N4C C4C Fe3 175.0(19) . . ?
C4C N4C Co3 174.1(17) . . ?
N5C C5C Fe3 174.9(20) . . ?
C5C N5C Na2 139.8(18) . . ?
N6C C6C Fe3 179.6(19) . . ?
O6 Na1 O3 113.2(15) . . ?
O6 Na1 O1 105.8(13) . . ?
O3 Na1 O1 112.4(13) . . ?
O6 Na1 O4 105.9(13) . . ?
O3 Na1 O4 116.7(13) . . ?
O1 Na1 O4 101.6(15) . . ?
O1 Na2 N5C 135.1(12) 2_655 . ?
O1 Na2 N6A 116.4(11) 2_655 . ?
N5C Na2 N6A 100.8(9) . . ?
O7 Na3 N2A 117.2(13) . 2_645 ?
O7 Na3 N6B 109.0(10) . . ?
N2A Na3 N6B 133.8(15) 2_645 . ?
Na1 O1 Na2 137.0(15) . 2_645 ?
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
Co1 N1A 1.88(2) . ?
Co1 N15 1.93(2) . ?
Co1 N14 1.944(15) . ?
Co1 N13 1.95(2) . ?
Co1 N12 1.97(2) . ?
Co1 N11 1.97(2) . ?
N11 C11 1.47(3) . ?
N11 C111 1.48(3) . ?
N12 C12 1.45(3) . ?
N12 C13 1.50(3) . ?
N13 C15 1.52(2) . ?
N13 C16 1.52(3) . ?
N14 C18 1.48(2) . ?
N14 C19 1.51(2) . ?
N15 C17 1.50(3) . ?
C11 C12 1.52(3) . ?
C13 C14 1.55(4) . ?
C14 C15 1.46(3) . ?
C16 C17 1.54(3) . ?
C17 C112 1.45(3) . ?
C17 C18 1.55(3) . ?
C19 C110 1.42(3) . ?
C110 C111 1.57(3) . ?
Fe1 C6A 1.83(3) . ?
Fe1 C4A 1.84(3) . ?
Fe1 C5A 1.90(3) . ?
Fe1 C2A 1.91(3) . ?
Fe1 C1A 1.93(2) . ?
Fe1 C3A 1.98(3) . ?
C1A N1A 1.12(2) . ?
C2A N2A 1.10(3) . ?
N2A Na3 2.76(3) 2_655 ?
C3A N3A 1.11(3) . ?
C4A N4A 1.22(4) . ?
C5A N5A 1.19(3) . ?
C6A N6A 1.23(4) . ?
N6A Na2 2.89(4) . ?
Co2 N24 1.82(3) . ?
Co2 N2B 1.86(2) . ?
Co2 N23 1.96(2) . ?
Co2 N25 1.97(2) . ?
Co2 N22 1.99(2) . ?
Co2 N21 2.00(2) . ?
N21 C211 1.41(3) . ?
N21 C21 1.50(4) . ?
N22 C22 1.33(4) . ?
N22 C23 1.46(4) . ?
N23 C25 1.45(4) . ?
N23 C26 1.46(3) . ?
N24 C29 1.44(5) . ?
N24 C28 1.60(3) . ?
N25 C27 1.46(3) . ?
C21 C22 1.50(5) . ?
C23 C24 1.48(5) . ?
C24 C25 1.54(5) . ?
C26 C27 1.48(4) . ?
C27 C212 1.45(4) . ?
C27 C28 1.54(4) . ?
C29 C210 1.59(4) . ?
C210 C211 1.69(5) . ?
Fe2 C4B 1.84(3) . ?
Fe2 C2B 1.88(2) . ?
Fe2 C1B 1.91(2) . ?
Fe2 C5B 1.91(3) . ?
Fe2 C6B 1.92(3) . ?
Fe2 C3B 1.93(3) . ?
C1B N1B 1.14(3) . ?
C2B N2B 1.16(2) . ?
C3B N3B 1.17(3) . ?
C4B N4B 1.23(3) . ?
C5B N5B 1.14(3) . ?
C6B N6B 1.15(3) . ?
N6B Na3 2.97(4) . ?
Co3 N4C 1.87(2) . ?
Co3 N35 1.94(2) . ?
Co3 N31 1.97(2) . ?
Co3 N33 1.97(2) . ?
Co3 N34 1.98(2) . ?
Co3 N32 1.98(2) . ?
N31 C31 1.46(4) . ?
N31 C311 1.57(4) . ?
N32 C33 1.46(3) . ?
N32 C32 1.54(3) . ?
N33 C36 1.50(3) . ?
N33 C35 1.52(4) . ?
N34 C39 1.51(5) . ?
N34 C38 1.56(3) . ?
N35 C37 1.49(3) . ?
C31 C32 1.40(4) . ?
C33 C34 1.44(4) . ?
C34 C35 1.42(4) . ?
C36 C37 1.47(5) . ?
C37 C38 1.48(4) . ?
C37 C312 1.54(3) . ?
C39 C310 1.30(5) . ?
C310 C311 1.57(5) . ?
Fe3 C5C 1.89(2) . ?
Fe3 C1C 1.89(2) . ?
Fe3 C2C 1.89(2) . ?
Fe3 C4C 1.91(2) . ?
Fe3 C3C 1.91(2) . ?
Fe3 C6C 1.91(2) . ?
C1C N1C 1.11(3) . ?
C2C N2C 1.17(2) . ?
C3C N3C 1.15(2) . ?
C4C N4C 1.15(2) . ?
C5C N5C 1.19(2) . ?
N5C Na2 2.86(3) . ?
C6C N6C 1.15(3) . ?
Na1 O6 2.17(3) . ?
Na1 O3 2.27(4) . ?
Na1 O1 2.28(3) . ?
Na1 O4 2.35(3) . ?
Na2 O1 2.78(3) 2_655 ?
Na3 O7 2.74(5) . ?
Na3 N2A 2.76(3) 2_645 ?
O1 Na2 2.78(3) 2_645 ?
