#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/03/1530399.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_1530399
loop_
_publ_author_name
'Pan, F.'
'Gao, S.'
'Liu, H. Z.'
_publ_section_title
;
 A heterometallic nanosized tube {Fe[(CN)6]2[Co(LN3O2)]3}nand two of its
 lamellar polymorphous isomers
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7490
_journal_paper_doi               10.1039/C5CE01185J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C57 H63 Co3 Fe2 N21 O6, 6(H2 O)'
_chemical_formula_sum            'C57 H75 Co3 Fe2 N21 O12'
_chemical_formula_weight         1534.87
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-09-05 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.187(2)
_cell_length_b                   42.792(9)
_cell_length_c                   17.083(3)
_cell_measurement_reflns_used    69710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     7297(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1339
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88271
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long brick'
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The 38 electrons were removed from the unit-cell contents, corresponding to 1 water molecule.
;
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.3198
_reflns_number_gt                5237
_reflns_number_total             12556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01185j2.cif
_cod_data_source_block           last
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1530397--1530399.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1530399
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
Co1 Co 0.26113(15) 0.33710(3) 0.66016(9) 0.0679(5) Uani 1 1 d U . .
Co2 Co -0.13811(11) 0.41716(3) 0.89960(8) 0.0456(4) Uani 1 1 d U . .
Co3 Co 0.43852(15) 0.32877(4) 1.11935(10) 0.0754(6) Uani 1 1 d U A .
Fe1 Fe 0.36170(11) 0.41079(3) 0.89966(7) 0.0350(4) Uani 1 1 d . . .
Fe2 Fe 0.34819(14) 0.30509(3) 1.39106(9) 0.0596(5) Uani 1 1 d U . .
C1 C 0.3002(8) 0.3822(2) 0.8116(6) 0.044(2) Uani 1 1 d . . .
C2 C 0.1817(9) 0.4122(2) 0.9220(5) 0.043(2) Uani 1 1 d . . .
C3 C 0.4087(9) 0.3761(3) 0.9738(6) 0.061(3) Uani 1 1 d . . .
C4 C 0.5413(9) 0.41182(19) 0.8773(5) 0.041(2) Uani 1 1 d . . .
C5 C 0.4260(8) 0.4381(2) 0.9901(6) 0.051(3) Uani 1 1 d U . .
C6 C 0.3139(10) 0.4440(2) 0.8269(6) 0.052(3) Uani 1 1 d U . .
C7 C 0.3855(11) 0.3039(2) 1.2846(7) 0.064(3) Uani 1 1 d . A .
C8 C 0.3113(12) 0.3087(3) 1.4979(8) 0.086(4) Uani 1 1 d U A .
C9 C 0.154(2) 0.2988(5) 1.3588(12) 0.050(5) Uani 0.50 1 d PU A 1
C10 C 0.543(2) 0.3060(6) 1.4272(13) 0.068(6) Uani 0.50 1 d PU A 1
C11 C 0.341(3) 0.3469(7) 1.3936(17) 0.094(7) Uani 0.50 1 d PU A 1
C12 C 0.3616(17) 0.2578(4) 1.4053(10) 0.036(4) Uani 0.50 1 d PU A 1
N9 N 0.051(2) 0.2957(5) 1.3382(11) 0.082(5) Uani 0.50 1 d PU A 1
N10 N 0.652(2) 0.3060(5) 1.4496(12) 0.089(6) Uani 0.50 1 d PU A 1
N11 N 0.305(3) 0.3715(7) 1.3807(16) 0.134(8) Uani 0.50 1 d PU A 1
N12 N 0.3742(15) 0.2327(4) 1.4118(9) 0.056(4) Uani 0.50 1 d PU A 1
C9' C 0.219(3) 0.2788(7) 1.3424(16) 0.097(7) Uani 0.50 1 d PU A 2
C10' C 0.484(4) 0.3400(8) 1.4236(19) 0.129(9) Uani 0.50 1 d PU A 2
C11' C 0.234(3) 0.3424(6) 1.3463(14) 0.072(6) Uani 0.50 1 d PU A 2
C12' C 0.458(4) 0.2736(9) 1.424(2) 0.144(11) Uani 0.50 1 d PU A 2
N10' N 0.573(3) 0.3622(7) 1.4483(17) 0.152(9) Uani 0.50 1 d PU A 2
N11' N 0.158(2) 0.3625(5) 1.3243(12) 0.095(6) Uani 0.50 1 d PU A 2
N12' N 0.527(3) 0.2618(7) 1.4683(18) 0.155(10) Uani 0.50 1 d PU A 2
N9' N 0.153(3) 0.2600(6) 1.3188(15) 0.130(8) Uani 0.50 1 d PU A 2
C13 C -0.0390(19) 0.3326(5) 0.5923(12) 0.125(6) Uani 1 1 d DU . .
C14 C -0.1506(17) 0.3138(4) 0.5860(11) 0.155(7) Uani 1 1 d DU . .
H14 H -0.2204 0.3174 0.5428 0.186 Uiso 1 1 calc R . .
C15 C -0.1683(18) 0.2908(4) 0.6359(11) 0.142(6) Uani 1 1 d DU . .
H15 H -0.2553 0.2837 0.6333 0.170 Uiso 1 1 calc R . .
C16 C -0.0677(16) 0.2768(4) 0.6911(11) 0.159(6) Uani 1 1 d DU . .
H16 H -0.0767 0.2596 0.7230 0.191 Uiso 1 1 calc R . .
C17 C 0.0490(16) 0.2932(4) 0.6896(10) 0.102(5) Uani 1 1 d DU . .
C18 C 0.1658(19) 0.2815(3) 0.7391(9) 0.102(4) Uani 1 1 d U . .
C19 C 0.1652(16) 0.2517(3) 0.7892(8) 0.136(6) Uani 1 1 d U . .
H19A H 0.2556 0.2460 0.8126 0.205 Uiso 1 1 calc R . .
H19B H 0.1235 0.2350 0.7555 0.205 Uiso 1 1 calc R . .
H19C H 0.1160 0.2554 0.8307 0.205 Uiso 1 1 calc R . .
C20 C 0.4025(16) 0.2872(4) 0.7861(10) 0.153(7) Uani 1 1 d DU . .
H20A H 0.4059 0.2646 0.7909 0.184 Uiso 1 1 calc R . .
H20B H 0.4108 0.2960 0.8392 0.184 Uiso 1 1 calc R . .
C21 C 0.5195(18) 0.2987(4) 0.7485(10) 0.133(5) Uani 1 1 d U . .
H21A H 0.6015 0.3000 0.7885 0.160 Uiso 1 1 calc R . .
H21B H 0.5338 0.2847 0.7065 0.160 Uiso 1 1 calc R . .
C22 C 0.5674(13) 0.3477(3) 0.6809(9) 0.111(5) Uani 1 1 d . . .
H22A H 0.5849 0.3372 0.6337 0.133 Uiso 1 1 calc R . .
H22B H 0.6520 0.3501 0.7182 0.133 Uiso 1 1 calc R . .
C23 C 0.5113(13) 0.3785(3) 0.6583(8) 0.096(4) Uani 1 1 d U . .
H23A H 0.5104 0.3910 0.7057 0.115 Uiso 1 1 calc R . .
H23B H 0.5652 0.3893 0.6260 0.115 Uiso 1 1 calc R . .
C24 C 0.3106(15) 0.4029(3) 0.5956(9) 0.107(5) Uani 1 1 d U . .
H24A H 0.3587 0.4170 0.5670 0.128 Uiso 1 1 calc R . .
H24B H 0.2946 0.4134 0.6431 0.128 Uiso 1 1 calc R . .
C25 C 0.1824(15) 0.3936(3) 0.5443(8) 0.098(4) Uani 1 1 d . . .
H25A H 0.1218 0.4114 0.5359 0.117 Uiso 1 1 calc R . .
H25B H 0.1972 0.3867 0.4928 0.117 Uiso 1 1 calc R . .
C26 C 0.028(2) 0.3550(4) 0.5586(12) 0.142(6) Uani 1 1 d DU . .
C27 C -0.066(2) 0.3679(5) 0.4911(13) 0.206(8) Uani 1 1 d DU . .
H27A H -0.0432 0.3894 0.4835 0.309 Uiso 1 1 calc R . .
H27B H -0.1548 0.3668 0.5014 0.309 Uiso 1 1 calc R . .
H27C H -0.0612 0.3562 0.4439 0.309 Uiso 1 1 calc R . .
C28 C -0.1191(11) 0.4738(3) 0.7957(8) 0.072(3) Uani 1 1 d U . .
C29 C -0.1230(13) 0.5047(3) 0.7768(9) 0.108(5) Uani 1 1 d DU . .
H29 H -0.1121 0.5114 0.7267 0.130 Uiso 1 1 calc R . .
C30 C -0.1436(15) 0.5260(4) 0.8342(12) 0.121(6) Uani 1 1 d DU . .
H30 H -0.1411 0.5471 0.8215 0.146 Uiso 1 1 calc R . .
C31 C -0.1675(13) 0.5186(3) 0.9082(11) 0.106(5) Uani 1 1 d . . .
H31 H -0.1858 0.5335 0.9440 0.128 Uiso 1 1 calc R . .
C32 C -0.1616(11) 0.4855(3) 0.9258(9) 0.083(3) Uani 1 1 d U . .
C33 C -0.1775(10) 0.4719(3) 1.0027(8) 0.073(3) Uani 1 1 d U . .
C34 C -0.2098(12) 0.4915(3) 1.0676(9) 0.134(6) Uani 1 1 d . . .
H34A H -0.2185 0.4799 1.1143 0.202 Uiso 1 1 d R . .
H34B H -0.1384 0.5064 1.0812 0.202 Uiso 1 1 d R . .
H34C H -0.2921 0.5023 1.0471 0.202 Uiso 1 1 d R . .
C35 C -0.1724(12) 0.4249(3) 1.0725(9) 0.097(4) Uani 1 1 d U . .
H35A H -0.2323 0.4358 1.1009 0.116 Uiso 1 1 calc R . .
H35B H -0.0848 0.4240 1.1074 0.116 Uiso 1 1 calc R . .
C36 C -0.2219(12) 0.3929(3) 1.0550(7) 0.082(3) Uani 1 1 d U . .
H36A H -0.2044 0.3803 1.1031 0.098 Uiso 1 1 calc R . .
H36B H -0.3176 0.3931 1.0339 0.098 Uiso 1 1 calc R . .
C37 C -0.2036(14) 0.3511(3) 0.9617(9) 0.097(4) Uani 1 1 d U . .
H37A H -0.2972 0.3533 0.9364 0.117 Uiso 1 1 calc R . .
H37B H -0.1954 0.3350 1.0023 0.117 Uiso 1 1 calc R . .
C38 C -0.1201(13) 0.3433(3) 0.9010(8) 0.099(4) Uani 1 1 d U . .
H38A H -0.0261 0.3421 0.9261 0.119 Uiso 1 1 calc R . .
H38B H -0.1474 0.3234 0.8756 0.119 Uiso 1 1 calc R . .
C39 C -0.0542(13) 0.3668(3) 0.7896(9) 0.100(4) Uani 1 1 d U . .
H39A H -0.0666 0.3473 0.7601 0.120 Uiso 1 1 calc R . .
H39B H 0.0377 0.3678 0.8187 0.120 Uiso 1 1 calc R . .
C40 C -0.0829(13) 0.3932(3) 0.7347(8) 0.096(4) Uani 1 1 d U . .
H40A H -0.0082 0.3965 0.7082 0.115 Uiso 1 1 calc R . .
H40B H -0.1619 0.3888 0.6943 0.115 Uiso 1 1 calc R . .
C41 C -0.0988(12) 0.4473(4) 0.7495(8) 0.088(4) Uani 1 1 d U . .
C42 C -0.0729(18) 0.4551(4) 0.6669(10) 0.164(8) Uani 1 1 d . . .
H42A H -0.0733 0.4773 0.6600 0.246 Uiso 1 1 calc R . .
H42B H -0.1417 0.4459 0.6270 0.246 Uiso 1 1 calc R . .
H42C H 0.0127 0.4469 0.6618 0.246 Uiso 1 1 calc R . .
C43 C 0.7353(18) 0.3215(5) 1.1810(12) 0.131(5) Uani 1 1 d DU A .
C44 C 0.8589(18) 0.3057(5) 1.1908(13) 0.166(6) Uani 1 1 d DU . .
H44 H 0.9334 0.3120 1.2283 0.199 Uiso 1 1 calc R . .
C45 C 0.8627(19) 0.2805(4) 1.1422(12) 0.138(5) Uani 1 1 d U . .
H45 H 0.9447 0.2704 1.1464 0.165 Uiso 1 1 calc R . .
C46 C 0.7542(19) 0.2683(5) 1.0862(13) 0.168(6) Uani 1 1 d DU . .
H46 H 0.7630 0.2511 1.0544 0.201 Uiso 1 1 calc R . .
C47 C 0.6309(19) 0.2841(5) 1.0817(13) 0.130(5) Uani 1 1 d DU A .
C48 C 0.505(2) 0.2735(4) 1.0334(10) 0.127(5) Uani 1 1 d DU A .
C49 C 0.509(2) 0.2448(4) 0.9897(10) 0.215(9) Uani 1 1 d DU . .
H49A H 0.4170 0.2422 0.9635 0.323 Uiso 1 1 d R . .
H49B H 0.5631 0.2480 0.9505 0.323 Uiso 1 1 d R . .
H49C H 0.5389 0.2264 1.0204 0.323 Uiso 1 1 d R . .
C50 C 0.2550(13) 0.2824(3) 1.0024(8) 0.110(5) Uani 1 1 d DU A .
H50A H 0.2371 0.2603 0.9936 0.132 Uiso 1 1 calc R . .
H50B H 0.2381 0.2930 0.9511 0.132 Uiso 1 1 calc R . .
C51 C 0.1720(12) 0.2955(3) 1.0546(7) 0.076(3) Uani 1 1 d U A .
H51A H 0.0783 0.2946 1.0285 0.092 Uiso 1 1 calc R . .
H51B H 0.1834 0.2835 1.1037 0.092 Uiso 1 1 calc R . .
C52 C 0.1398(10) 0.3433(3) 1.1207(6) 0.067(3) Uani 1 1 d . A .
H52A H 0.1439 0.3323 1.1708 0.080 Uiso 1 1 calc R . .
H52B H 0.0467 0.3454 1.0944 0.080 Uiso 1 1 calc R . .
C53 C 0.2034(14) 0.3746(3) 1.1354(7) 0.089(4) Uani 1 1 d U A .
H53A H 0.1990 0.3858 1.0855 0.107 Uiso 1 1 calc R . .
H53B H 0.1586 0.3870 1.1699 0.107 Uiso 1 1 calc R . .
C54 C 0.4200(14) 0.3959(4) 1.2035(10) 0.147(7) Uani 1 1 d DU A .
H54A H 0.3808 0.4071 1.2426 0.176 Uiso 1 1 calc R . .
H54B H 0.4285 0.4101 1.1605 0.176 Uiso 1 1 calc R . .
C55 C 0.5500(14) 0.3829(4) 1.2403(11) 0.172(9) Uani 1 1 d DU A .
H55A H 0.6177 0.3990 1.2428 0.206 Uiso 1 1 calc R . .
H55B H 0.5478 0.3767 1.2946 0.206 Uiso 1 1 calc R . .
C56 C 0.7073(15) 0.3469(4) 1.2314(11) 0.159(6) Uani 1 1 d DU A .
C57 C 0.8139(14) 0.3616(5) 1.2945(13) 0.243(10) Uani 1 1 d DU . .
H57A H 0.8989 0.3516 1.2964 0.364 Uiso 1 1 d R . .
H57B H 0.8225 0.3836 1.2859 0.364 Uiso 1 1 d R . .
H57C H 0.7855 0.3583 1.3442 0.364 Uiso 1 1 d R . .
N1 N 0.2646(8) 0.36573(19) 0.7584(5) 0.066(3) Uani 1 1 d . . .
N2 N 0.0730(8) 0.41382(16) 0.9320(5) 0.050(2) Uani 1 1 d . . .
N3 N 0.4396(9) 0.3574(2) 1.0200(6) 0.093(3) Uani 1 1 d U . .
N4 N 0.6497(7) 0.41306(18) 0.8680(5) 0.054(2) Uani 1 1 d . . .
N5 N 0.4667(9) 0.4534(2) 1.0442(6) 0.085(3) Uani 1 1 d U . .
N6 N 0.2832(11) 0.4638(2) 0.7788(6) 0.097(3) Uani 1 1 d U . .
N7 N 0.4043(10) 0.3052(2) 1.2207(5) 0.071(3) Uani 1 1 d . . .
N8 N 0.2925(13) 0.3128(2) 1.5608(8) 0.119(5) Uani 1 1 d . . .
N13 N 0.0578(13) 0.3187(3) 0.6434(8) 0.100(4) Uani 1 1 d U . .
N14 N 0.2752(13) 0.2966(2) 0.7369(6) 0.092(3) Uani 1 1 d DU . .
N15 N 0.1267(10) 0.3695(3) 0.5818(6) 0.088(3) Uani 1 1 d . . .
N16 N -0.1384(8) 0.4657(2) 0.8718(7) 0.071(3) Uani 1 1 d U . .
N17 N -0.1629(8) 0.4417(2) 1.0050(6) 0.065(2) Uani 1 1 d U . .
N18 N -0.1051(9) 0.4214(3) 0.7780(6) 0.073(3) Uani 1 1 d U . .
N19 N 0.6277(15) 0.3058(4) 1.1244(10) 0.130(5) Uani 1 1 d U . .
N20 N 0.5860(12) 0.3572(4) 1.1990(7) 0.134(5) Uani 1 1 d DU . .
N21 N 0.3913(12) 0.2874(2) 1.0437(6) 0.099(3) Uani 1 1 d DU . .
O1 O 0.4801(9) 0.3292(2) 0.7164(6) 0.106(3) Uani 1 1 d U . .
O2 O 0.3879(7) 0.37477(17) 0.6174(5) 0.073(2) Uani 1 1 d U . .
O3 O -0.1424(7) 0.36837(17) 0.8427(5) 0.074(2) Uani 1 1 d . . .
O4 O -0.1506(7) 0.38024(17) 0.9959(5) 0.074(2) Uani 1 1 d U . .
O5 O 0.2117(7) 0.32713(16) 1.0719(4) 0.0624(19) Uani 1 1 d . . .
O6 O 0.3385(10) 0.36897(19) 1.1729(5) 0.105(3) Uani 1 1 d U . .
O7 O 0.553(2) 0.4786(4) 0.1963(9) 0.269(8) Uani 1 1 d U . .
O8 O 0.168(3) 0.4307(6) 0.3188(16) 0.393(13) Uani 1 1 d U . .
O9 O 0.275(3) 0.4829(7) 0.6352(16) 0.422(14) Uani 1 1 d U . .
O10 O 0.451(4) 0.4748(10) 0.330(2) 0.55(2) Uani 1 1 d U . .
O11 O 0.565(3) 0.4667(8) 0.704(2) 0.470(17) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N8 Co1 N1 168.8(4) 1_554 .
N8 Co1 N14 95.3(4) 1_554 .
N1 Co1 N14 89.7(4) . .
N8 Co1 N13 90.5(4) 1_554 .
N1 Co1 N13 100.5(3) . .
N14 Co1 N13 74.7(5) . .
N8 Co1 N15 89.8(5) 1_554 .
N1 Co1 N15 91.6(4) . .
N14 Co1 N15 146.2(5) . .
N13 Co1 N15 71.9(5) . .
N8 Co1 O1 88.5(5) 1_554 .
N1 Co1 O1 83.6(3) . .
N14 Co1 O1 71.5(4) . .
N13 Co1 O1 146.0(5) . .
N15 Co1 O1 142.1(4) . .
N8 Co1 O2 84.4(3) 1_554 .
N1 Co1 O2 85.5(3) . .
N14 Co1 O2 142.2(4) . .
N13 Co1 O2 143.0(5) . .
N15 Co1 O2 71.5(4) . .
O1 Co1 O2 70.7(3) . .
N2 Co2 N4 171.4(3) . 1_455
N2 Co2 N16 94.6(3) . .
N4 Co2 N16 93.9(3) 1_455 .
N2 Co2 N17 95.6(3) . .
N4 Co2 N17 88.2(3) 1_455 .
N16 Co2 N17 73.4(4) . .
N2 Co2 N18 85.0(3) . .
N4 Co2 N18 96.2(3) 1_455 .
N16 Co2 N18 72.5(4) . .
N17 Co2 N18 145.8(4) . .
N2 Co2 O3 89.0(3) . .
N4 Co2 O3 83.4(3) 1_455 .
N16 Co2 O3 142.4(4) . .
N17 Co2 O3 143.6(3) . .
N18 Co2 O3 70.5(4) . .
N2 Co2 O4 88.0(3) . .
N4 Co2 O4 85.8(3) 1_455 .
N16 Co2 O4 146.1(4) . .
N17 Co2 O4 72.8(3) . .
N18 Co2 O4 141.3(4) . .
O3 Co2 O4 71.3(3) . .
N7 Co3 N3 168.8(4) . .
N7 Co3 N19 92.5(4) . .
N3 Co3 N19 98.6(4) . .
N7 Co3 N20 87.7(4) . .
N3 Co3 N20 93.7(4) . .
N19 Co3 N20 74.3(7) . .
N7 Co3 N21 92.7(4) . .
N3 Co3 N21 91.8(4) . .
N19 Co3 N21 75.2(6) . .
N20 Co3 N21 149.5(5) . .
N7 Co3 O6 82.5(3) . .
N3 Co3 O6 87.6(4) . .
N19 Co3 O6 142.8(6) . .
N20 Co3 O6 68.7(5) . .
N21 Co3 O6 141.6(4) . .
N7 Co3 O5 87.4(3) . .
N3 Co3 O5 84.2(3) . .
N19 Co3 O5 146.4(5) . .
N20 Co3 O5 139.2(5) . .
N21 Co3 O5 71.3(3) . .
O6 Co3 O5 70.5(3) . .
C6 Fe1 C1 87.8(4) . .
C6 Fe1 C4 89.0(4) . .
C1 Fe1 C4 91.9(3) . .
C6 Fe1 C5 94.3(4) . .
C1 Fe1 C5 177.9(4) . .
C4 Fe1 C5 87.8(4) . .
C6 Fe1 C2 88.7(4) . .
C1 Fe1 C2 90.0(4) . .
C4 Fe1 C2 176.9(4) . .
C5 Fe1 C2 90.4(4) . .
C6 Fe1 C3 179.0(4) . .
C1 Fe1 C3 91.3(4) . .
C4 Fe1 C3 91.5(4) . .
C5 Fe1 C3 86.6(4) . .
C2 Fe1 C3 90.9(4) . .
C12' Fe2 C11 141.4(18) . .
C12' Fe2 C9' 91.4(18) . .
C11 Fe2 C9' 127.1(15) . .
C12' Fe2 C7 92.6(12) . .
C11 Fe2 C7 93.8(9) . .
C9' Fe2 C7 79.1(9) . .
C12' Fe2 C8 89.7(13) . .
C11 Fe2 C8 83.1(9) . .
C9' Fe2 C8 103.0(9) . .
C7 Fe2 C8 176.9(5) . .
C12' Fe2 C9 121.5(16) . .
C11 Fe2 C9 95.6(12) . .
C9' Fe2 C9 35.3(10) . .
C7 Fe2 C9 96.2(7) . .
C8 Fe2 C9 84.4(7) . .
C12' Fe2 C10 51.6(15) . .
C11 Fe2 C10 91.1(12) . .
C9' Fe2 C10 139.2(12) . .
C7 Fe2 C10 85.4(7) . .
C8 Fe2 C10 94.4(7) . .
C9 Fe2 C10 173.1(9) . .
C12' Fe2 C11' 174.4(15) . .
C11 Fe2 C11' 37.0(11) . .
C9' Fe2 C11' 90.4(13) . .
C7 Fe2 C11' 82.6(7) . .
C8 Fe2 C11' 95.0(7) . .
C9 Fe2 C11' 62.1(9) . .
C10 Fe2 C11' 124.8(10) . .
C12' Fe2 C10' 96.9(18) . .
C11 Fe2 C10' 44.9(12) . .
C9' Fe2 C10' 167.7(13) . .
C7 Fe2 C10' 91.5(10) . .
C8 Fe2 C10' 86.2(10) . .
C9 Fe2 C10' 140.3(12) . .
C10 Fe2 C10' 46.2(11) . .
C11' Fe2 C10' 80.5(13) . .
C12' Fe2 C12 35.2(14) . .
C11 Fe2 C12 171.9(10) . .
C9' Fe2 C12 57.4(11) . .
C7 Fe2 C12 93.8(5) . .
C8 Fe2 C12 89.3(6) . .
C9 Fe2 C12 86.4(8) . .
C10 Fe2 C12 86.7(8) . .
C11' Fe2 C12 147.5(9) . .
C10' Fe2 C12 132.0(12) . .
N1 C1 Fe1 178.6(9) . .
N2 C2 Fe1 176.8(9) . .
N3 C3 Fe1 175.5(11) . .
N4 C4 Fe1 176.3(8) . .
N5 C5 Fe1 177.8(10) . .
N6 C6 Fe1 177.1(9) . .
N7 C7 Fe2 175.4(9) . .
N8 C8 Fe2 175.5(10) . .
N9 C9 Fe2 177(2) . .
N10 C10 Fe2 178(2) . .
N11 C11 Fe2 161(3) . .
N12 C12 Fe2 176.7(17) . .
N9' C9' Fe2 170(3) . .
N10' C10' Fe2 177(3) . .
N11' C11' Fe2 173(2) . .
N12' C12' Fe2 151(4) . .
N13 C13 C26 102.8(16) . .
N13 C13 C14 106.6(17) . .
C26 C13 C14 148(2) . .
C15 C14 C13 126(2) . .
C14 C15 C16 125.3(18) . .
C15 C16 C17 106.7(17) . .
N13 C17 C16 125.0(18) . .
N13 C17 C18 119.2(13) . .
C16 C17 C18 115.7(18) . .
N14 C18 C17 115.8(14) . .
N14 C18 C19 121.9(16) . .
C17 C18 C19 122.2(15) . .
N14 C20 C21 110.2(13) . .
O1 C21 C20 105.5(14) . .
O1 C22 C23 111.9(11) . .
O2 C23 C22 108.1(11) . .
O2 C24 C25 107.7(11) . .
N15 C25 C24 108.6(12) . .
N15 C26 C13 134(2) . .
N15 C26 C27 116.7(18) . .
C13 C26 C27 107(2) . .
C29 C28 N16 117.2(13) . .
C29 C28 C41 130.1(14) . .
N16 C28 C41 112.6(11) . .
C28 C29 C30 118.3(14) . .
C31 C30 C29 125.5(15) . .
C30 C31 C32 114.3(15) . .
N16 C32 C31 119.5(14) . .
N16 C32 C33 116.1(12) . .
C31 C32 C33 124.4(14) . .
N17 C33 C32 112.8(11) . .
N17 C33 C34 125.6(14) . .
C32 C33 C34 121.6(13) . .
N17 C35 C36 113.2(12) . .
O4 C36 C35 106.9(9) . .
O4 C37 C38 104.7(10) . .
O3 C38 C37 106.1(9) . .
O3 C39 C40 107.8(11) . .
N18 C40 C39 110.4(11) . .
N18 C41 C28 118.6(13) . .
N18 C41 C42 127.0(15) . .
C28 C41 C42 114.4(14) . .
C44 C43 C56 125(2) . .
C44 C43 N19 113(2) . .
C56 C43 N19 121.6(16) . .
C45 C44 C43 116(2) . .
C44 C45 C46 126.2(18) . .
C45 C46 C47 115(2) . .
N19 C47 C46 118(2) . .
N19 C47 C48 117.7(17) . .
C46 C47 C48 124(2) . .
N21 C48 C49 124.2(19) . .
N21 C48 C47 118.2(16) . .
C49 C48 C47 116(2) . .
N21 C50 C51 105.2(10) . .
O5 C51 C50 108.4(10) . .
O5 C52 C53 106.5(9) . .
O6 C53 C52 105.9(9) . .
O6 C54 C55 104.9(13) . .
N20 C55 C54 113.0(15) . .
N20 C56 C43 106.3(16) . .
N20 C56 C57 129.7(14) . .
C43 C56 C57 122.6(16) . .
C1 N1 Co1 162.6(8) . .
C2 N2 Co2 156.8(8) . .
C3 N3 Co3 160.0(9) . .
C4 N4 Co2 157.8(8) . 1_655
C7 N7 Co3 154.0(9) . .
C8 N8 Co1 158.8(11) . 1_556
C13 N13 C17 128.1(14) . .
C13 N13 Co1 119.3(11) . .
C17 N13 Co1 112.6(11) . .
C18 N14 C20 121.4(14) . .
C18 N14 Co1 117.6(11) . .
C20 N14 Co1 121.0(10) . .
C26 N15 C25 129.2(15) . .
C26 N15 Co1 104.9(13) . .
C25 N15 Co1 119.0(8) . .
C32 N16 C28 125.2(11) . .
C32 N16 Co2 117.8(10) . .
C28 N16 Co2 117.0(8) . .
C33 N17 C35 121.1(12) . .
C33 N17 Co2 119.6(9) . .
C35 N17 Co2 119.1(8) . .
C41 N18 C40 121.7(12) . .
C41 N18 Co2 119.3(10) . .
C40 N18 Co2 118.9(8) . .
C47 N19 C43 130.8(19) . .
C47 N19 Co3 117.9(16) . .
C43 N19 Co3 111.3(13) . .
C56 N20 C55 111.7(11) . .
C56 N20 Co3 122.8(12) . .
C55 N20 Co3 122.5(10) . .
C48 N21 C50 129.7(13) . .
C48 N21 Co3 110.1(11) . .
C50 N21 Co3 119.1(8) . .
C22 O1 C21 121.3(11) . .
C22 O1 Co1 112.6(9) . .
C21 O1 Co1 118.1(9) . .
C23 O2 C24 116.6(10) . .
C23 O2 Co1 117.2(7) . .
C24 O2 Co1 110.9(7) . .
C39 O3 C38 112.1(10) . .
C39 O3 Co2 111.0(7) . .
C38 O3 Co2 113.2(7) . .
C37 O4 C36 113.9(9) . .
C37 O4 Co2 112.0(7) . .
C36 O4 Co2 110.2(6) . .
C52 O5 C51 115.7(8) . .
C52 O5 Co3 112.6(6) . .
C51 O5 Co3 109.1(6) . .
C53 O6 C54 117.4(10) . .
C53 O6 Co3 114.8(7) . .
C54 O6 Co3 118.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 2.069(10) 1_554
Co1 N1 2.072(8) .
Co1 N14 2.162(10) .
Co1 N13 2.181(11) .
Co1 N15 2.205(12) .
Co1 O1 2.271(10) .
Co1 O2 2.275(7) .
Co2 N2 2.116(8) .
Co2 N4 2.128(8) 1_455
Co2 N16 2.131(9) .
Co2 N17 2.143(9) .
Co2 N18 2.177(10) .
Co2 O3 2.300(7) .
Co2 O4 2.302(7) .
Co3 N7 2.091(9) .
Co3 N3 2.095(9) .
Co3 N19 2.149(15) .
Co3 N20 2.186(12) .
Co3 N21 2.187(11) .
Co3 O6 2.281(9) .
Co3 O5 2.292(7) .
Fe1 C6 1.886(10) .
Fe1 C1 1.942(10) .
Fe1 C4 1.943(9) .
Fe1 C5 1.943(11) .
Fe1 C2 1.948(9) .
Fe1 C3 1.949(11) .
Fe2 C12' 1.77(4) .
Fe2 C11 1.79(3) .
Fe2 C9' 1.80(3) .
Fe2 C7 1.931(12) .
Fe2 C8 1.942(13) .
Fe2 C9 1.96(2) .
Fe2 C10 1.96(2) .
Fe2 C11' 2.03(2) .
Fe2 C10' 2.04(4) .
Fe2 C12 2.039(18) .
C1 N1 1.151(11) .
C2 N2 1.155(10) .
C3 N3 1.123(11) .
C4 N4 1.147(10) .
C5 N5 1.140(11) .
C6 N6 1.178(12) .
C7 N7 1.147(12) .
C8 N8 1.141(13) .
C9 N9 1.05(2) .
C10 N10 1.10(3) .
C11 N11 1.12(3) .
C12 N12 1.08(2) .
C9' N9' 1.08(3) .
C10' N10' 1.32(4) .
C11' N11' 1.17(3) .
C12' N12' 1.06(4) .
C13 N13 1.320(19) .
C13 C26 1.373(10) .
C13 C14 1.379(10) .
C14 C15 1.337(10) .
C15 C16 1.384(7) .
C16 C17 1.387(9) .
C17 N13 1.360(18) .
C17 C18 1.408(19) .
C18 N14 1.294(16) .
C18 C19 1.538(19) .
C20 N14 1.453(9) .
C20 C21 1.543(19) .
C21 O1 1.440(15) .
C22 O1 1.415(13) .
C22 C23 1.458(16) .
C23 O2 1.321(13) .
C24 O2 1.444(15) .
C24 C25 1.473(17) .
C25 N15 1.393(15) .
C26 N15 1.178(19) .
C26 C27 1.453(10) .
C28 C29 1.361(16) .
C28 N16 1.397(14) .
C28 C41 1.417(17) .
C29 C30 1.384(9) .
C30 C31 1.371(19) .
C31 C32 1.446(17) .
C32 N16 1.308(15) .
C32 C33 1.474(17) .
C33 N17 1.299(13) .
C33 C34 1.478(15) .
C35 N17 1.378(14) .
C35 C36 1.470(16) .
C36 O4 1.460(12) .
C37 O4 1.435(13) .
C37 C38 1.504(16) .
C38 O3 1.449(13) .
C39 O3 1.399(13) .
C39 C40 1.462(17) .
C40 N18 1.456(15) .
C41 N18 1.217(15) .
C41 C42 1.521(18) .
C43 C44 1.411(10) .
C43 C56 1.45(2) .
C43 N19 1.47(2) .
C44 C45 1.37(2) .
C45 C46 1.41(2) .
C46 C47 1.415(10) .
C47 N19 1.19(2) .
C47 C48 1.46(2) .
C48 N21 1.34(2) .
C48 C49 1.440(15) .
C50 N21 1.442(9) .
C50 C51 1.457(15) .
C51 O5 1.428(12) .
C52 O5 1.398(11) .
C52 C53 1.488(15) .
C53 O6 1.418(14) .
C54 O6 1.455(16) .
C54 C55 1.458(9) .
C55 N20 1.394(7) .
C56 N20 1.325(10) .
C56 C57 1.507(10) .
N4 Co2 2.128(8) 1_655
N8 Co1 2.069(10) 1_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.016 0.000 0.000 648.2 19.0
2 0.043 0.500 0.500 648.2 19.1
