#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/03/1530398.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_1530398
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         'C114 H126 Co6 Fe4 N42 O12, 19(H2 O)'
_chemical_formula_sum            'C114 H164 Co6 Fe4 N42 O31'
_chemical_formula_weight         3195.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_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                 98.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.276(4)
_cell_length_b                   29.697(6)
_cell_length_c                   31.436(6)
_cell_measurement_reflns_used    87797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     15951(6)
_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  'SHELXH-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 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50423
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7134
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'stick shape'
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         26036
_refine_ls_number_restraints     2768
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                9665
_reflns_number_total             26036
_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      P2(1)/c
_cod_database_code               1530398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N19 N 0.8608(5) 0.6766(3) 0.4718(3) 0.109(3) Uani 1 1 d U . .
N3 N 0.7086(4) 1.1353(3) 0.6956(2) 0.087(2) Uani 1 1 d U . .
C1 C 0.5746(4) 1.0282(3) 0.7820(2) 0.051(2) Uani 1 1 d U . .
C2 C 0.5655(5) 1.0496(3) 0.6966(3) 0.068(2) Uani 1 1 d U . .
C3 C 0.6808(5) 1.1092(3) 0.7158(3) 0.065(2) Uani 1 1 d U . .
C4 C 0.6965(4) 1.0856(3) 0.7991(3) 0.053(2) Uani 1 1 d U . .
C5 C 0.5524(5) 1.1145(3) 0.7557(3) 0.070(2) Uani 1 1 d U . .
C6 C 0.7013(5) 1.0211(3) 0.7412(2) 0.057(2) Uani 1 1 d U . .
C7 C 0.2651(5) 0.9319(3) 0.7879(3) 0.069(2) Uani 1 1 d U . .
C8 C 0.1495(5) 0.9737(3) 0.7293(4) 0.083(3) Uani 1 1 d U . .
C9 C 0.0342(5) 0.9304(3) 0.7641(3) 0.056(2) Uani 1 1 d U . .
C10 C 0.1550(4) 0.8875(3) 0.8203(3) 0.060(2) Uani 1 1 d U . .
C11 C 0.1521(4) 0.8825(3) 0.7340(3) 0.059(2) Uani 1 1 d U . .
C12 C 0.1467(5) 0.9796(3) 0.8144(4) 0.092(3) Uani 1 1 d U . .
C13 C 0.2560(4) 0.7881(3) 0.4484(3) 0.062(2) Uani 1 1 d U . .
C14 C 0.1363(5) 0.7463(3) 0.4820(3) 0.062(2) Uani 1 1 d U . .
C15 C 0.1741(5) 0.7925(3) 0.5554(3) 0.063(2) Uani 1 1 d U . .
C16 C 0.2963(5) 0.8337(3) 0.5238(3) 0.076(3) Uani 1 1 d U . .
C17 C 0.2869(4) 0.7398(3) 0.5258(3) 0.052(2) Uani 1 1 d U . .
C18 C 0.1449(5) 0.8360(3) 0.4814(3) 0.075(3) Uani 1 1 d U . .
C19 C 0.7993(6) 0.6723(3) 0.4816(3) 0.085(3) Uani 1 1 d U . .
C20 C 0.6565(5) 0.6746(3) 0.4416(3) 0.079(3) Uani 1 1 d U . .
C21 C 0.5987(5) 0.6514(3) 0.5163(3) 0.061(2) Uani 1 1 d U . .
C22 C 0.7505(6) 0.6555(4) 0.5570(4) 0.099(3) Uani 1 1 d U . .
C23 C 0.7084(5) 0.5999(3) 0.4876(3) 0.081(3) Uani 1 1 d U . .
C24 C 0.6919(6) 0.7250(4) 0.5119(4) 0.094(3) Uani 1 1 d U . .
C25 C 0.2916(7) 1.0955(4) 0.7832(5) 0.184(6) Uani 1 1 d U . .
H25A H 0.2771 1.1103 0.8080 0.277 Uiso 1 1 calc R . .
H25B H 0.2453 1.0874 0.7639 0.277 Uiso 1 1 calc R . .
H25C H 0.3231 1.1154 0.7689 0.277 Uiso 1 1 calc R . .
C26 C 0.3391(6) 1.0522(4) 0.7977(4) 0.092(3) Uani 1 1 d U . .
C27 C 0.3562(6) 1.0440(4) 0.8442(4) 0.089(3) Uani 1 1 d U . .
C28 C 0.3270(7) 1.0718(4) 0.8739(5) 0.144(4) Uani 1 1 d DU . .
H28 H 0.2941 1.0965 0.8677 0.172 Uiso 1 1 calc R . .
C29 C 0.3563(9) 1.0555(5) 0.9143(5) 0.156(5) Uani 1 1 d DU . .
H29 H 0.3413 1.0738 0.9356 0.188 Uiso 1 1 calc R . .
C30 C 0.3987(9) 1.0219(5) 0.9311(4) 0.155(5) Uani 1 1 d U . .
H30 H 0.4116 1.0153 0.9602 0.186 Uiso 1 1 calc R . .
C31 C 0.4235(7) 0.9950(5) 0.8933(4) 0.106(3) Uani 1 1 d U . .
C32 C 0.4718(7) 0.9550(5) 0.8972(4) 0.118(3) Uani 1 1 d U . .
C33 C 0.5035(7) 0.9357(5) 0.9409(4) 0.219(7) Uani 1 1 d U . .
H33A H 0.4870 0.9542 0.9630 0.329 Uiso 1 1 calc R . .
H33B H 0.5597 0.9351 0.9443 0.329 Uiso 1 1 calc R . .
H33C H 0.4841 0.9057 0.9431 0.329 Uiso 1 1 calc R . .
C34 C 0.5335(8) 0.8983(5) 0.8620(5) 0.183(5) Uani 1 1 d U . .
H34A H 0.5039 0.8711 0.8654 0.220 Uiso 1 1 calc R . .
H34B H 0.5768 0.9000 0.8854 0.220 Uiso 1 1 calc R . .
C35 C 0.5633(8) 0.8984(5) 0.8187(6) 0.175(5) Uani 1 1 d U . .
H35A H 0.6033 0.9213 0.8186 0.210 Uiso 1 1 calc R . .
H35B H 0.5863 0.8694 0.8138 0.210 Uiso 1 1 calc R . .
C36 C 0.5143(11) 0.9088(5) 0.7453(6) 0.205(6) Uani 1 1 d DU . .
H36A H 0.5253 0.8785 0.7363 0.247 Uiso 1 1 calc R . .
H36B H 0.5609 0.9267 0.7438 0.247 Uiso 1 1 calc R . .
C37 C 0.4508(10) 0.9272(6) 0.7135(5) 0.206(6) Uani 1 1 d DU . .
H37A H 0.4684 0.9324 0.6860 0.247 Uiso 1 1 calc R . .
H37B H 0.4060 0.9071 0.7094 0.247 Uiso 1 1 calc R . .
C38 C 0.3667(8) 0.9872(6) 0.7084(4) 0.154(4) Uani 1 1 d U . .
H38A H 0.3206 0.9689 0.7096 0.185 Uiso 1 1 calc R . .
H38B H 0.3734 0.9907 0.6785 0.185 Uiso 1 1 calc R . .
C39 C 0.3570(7) 1.0306(5) 0.7273(4) 0.128(4) Uani 1 1 d U . .
H39A H 0.3957 1.0515 0.7195 0.154 Uiso 1 1 calc R . .
H39B H 0.3054 1.0425 0.7168 0.154 Uiso 1 1 calc R . .
C40 C -0.0954(7) 1.0418(4) 0.8691(4) 0.174(5) Uani 1 1 d U . .
H40A H -0.1090 1.0315 0.8959 0.261 Uiso 1 1 calc R . .
H40B H -0.1231 1.0692 0.8608 0.261 Uiso 1 1 calc R . .
H40C H -0.0401 1.0473 0.8722 0.261 Uiso 1 1 calc R . .
C41 C -0.1174(6) 1.0067(4) 0.8353(4) 0.100(3) Uani 1 1 d U . .
C42 C -0.1561(6) 0.9641(5) 0.8448(4) 0.104(3) Uani 1 1 d U . .
C43 C -0.1744(8) 0.9547(5) 0.8880(5) 0.155(5) Uani 1 1 d DU . .
H43 H -0.1667 0.9747 0.9110 0.186 Uiso 1 1 calc R . .
C44 C -0.2034(9) 0.9134(6) 0.8893(5) 0.155(5) Uani 1 1 d DU . .
H44 H -0.2096 0.9028 0.9165 0.186 Uiso 1 1 calc R . .
C45 C -0.2254(7) 0.8844(5) 0.8556(5) 0.147(4) Uani 1 1 d U . .
H45 H -0.2508 0.8575 0.8597 0.177 Uiso 1 1 calc R . .
C46 C -0.2081(6) 0.8969(4) 0.8138(5) 0.106(3) Uani 1 1 d U . .
C47 C -0.2248(6) 0.8737(4) 0.7719(5) 0.111(3) Uani 1 1 d U . .
C48 C -0.2600(6) 0.8265(4) 0.7731(5) 0.173(5) Uani 1 1 d U . .
H48A H -0.2683 0.8196 0.8019 0.259 Uiso 1 1 calc R . .
H48B H -0.2248 0.8048 0.7638 0.259 Uiso 1 1 calc R . .
H48C H -0.3091 0.8255 0.7543 0.259 Uiso 1 1 calc R . .
C49 C -0.2204(8) 0.8730(5) 0.7001(5) 0.161(5) Uani 1 1 d U . .
H49A H -0.1803 0.8508 0.6972 0.194 Uiso 1 1 calc R . .
H49B H -0.2711 0.8582 0.6955 0.194 Uiso 1 1 calc R . .
C50 C -0.2182(9) 0.9093(5) 0.6690(4) 0.157(4) Uani 1 1 d U . .
H50A H -0.2182 0.8966 0.6405 0.188 Uiso 1 1 calc R . .
H50B H -0.2643 0.9280 0.6682 0.188 Uiso 1 1 calc R . .
C51 C -0.1421(8) 0.9701(5) 0.6526(4) 0.149(4) Uani 1 1 d U . .
H51A H -0.1899 0.9876 0.6472 0.179 Uiso 1 1 calc R . .
H51B H -0.1307 0.9582 0.6254 0.179 Uiso 1 1 calc R . .
C52 C -0.0745(7) 0.9995(4) 0.6736(4) 0.143(4) Uani 1 1 d U . .
H52A H -0.0264 0.9823 0.6792 0.172 Uiso 1 1 calc R . .
H52B H -0.0665 1.0249 0.6554 0.172 Uiso 1 1 calc R . .
C53 C -0.0431(7) 1.0399(4) 0.7386(5) 0.130(4) Uani 1 1 d U . .
H53A H -0.0307 1.0667 0.7234 0.156 Uiso 1 1 calc R . .
H53B H 0.0047 1.0227 0.7464 0.156 Uiso 1 1 calc R . .
C54 C -0.0760(6) 1.0523(4) 0.7772(4) 0.128(4) Uani 1 1 d U . .
H54A H -0.1180 1.0739 0.7700 0.154 Uiso 1 1 calc R . .
H54B H -0.0360 1.0660 0.7981 0.154 Uiso 1 1 calc R . .
C55 C -0.0922(8) 0.7839(6) 0.6636(6) 0.257(8) Uani 1 1 d U . .
H55A H -0.1054 0.7596 0.6814 0.386 Uiso 1 1 calc R . .
H55B H -0.1142 0.7782 0.6342 0.386 Uiso 1 1 calc R . .
H55C H -0.1130 0.8115 0.6730 0.386 Uiso 1 1 calc R . .
C56 C -0.0057(8) 0.7875(5) 0.6671(5) 0.137(4) Uani 1 1 d U . .
C57 C 0.0445(9) 0.7504(4) 0.6797(4) 0.114(3) Uani 1 1 d U . .
C58 C 0.0377(10) 0.7073(6) 0.6979(5) 0.185(6) Uani 1 1 d U . .
H58 H -0.0121 0.6988 0.7028 0.222 Uiso 1 1 calc R . .
C59 C 0.0955(11) 0.6775(6) 0.7089(6) 0.171(6) Uani 1 1 d U . .
H59 H 0.0838 0.6490 0.7183 0.206 Uiso 1 1 calc R . .
C60 C 0.1594(10) 0.6869(5) 0.7069(5) 0.159(5) Uani 1 1 d U . .
H60 H 0.2013 0.6681 0.7169 0.191 Uiso 1 1 calc R . .
C61 C 0.1686(9) 0.7277(4) 0.6886(4) 0.109(3) Uani 1 1 d U . .
C62 C 0.2529(8) 0.7392(4) 0.6850(4) 0.117(3) Uani 1 1 d U . .
C63 C 0.3296(8) 0.7139(4) 0.6963(4) 0.175(6) Uani 1 1 d U . .
H63A H 0.3198 0.6851 0.7082 0.262 Uiso 1 1 calc R . .
H63B H 0.3642 0.7310 0.7171 0.262 Uiso 1 1 calc R . .
H63C H 0.3533 0.7098 0.6709 0.262 Uiso 1 1 calc R . .
C64 C 0.3237(7) 0.8016(4) 0.6578(4) 0.136(4) Uani 1 1 d DU . .
H64A H 0.3638 0.7983 0.6826 0.163 Uiso 1 1 calc R . .
H64B H 0.3410 0.7843 0.6348 0.163 Uiso 1 1 calc R . .
C65 C 0.3249(8) 0.8468(5) 0.6454(4) 0.156(5) Uani 1 1 d U . .
H65A H 0.3528 0.8646 0.6686 0.187 Uiso 1 1 calc R . .
H65B H 0.3513 0.8498 0.6204 0.187 Uiso 1 1 calc R . .
C66 C 0.2340(8) 0.9058(5) 0.6224(4) 0.148(4) Uani 1 1 d U . .
H66A H 0.2382 0.9258 0.6470 0.177 Uiso 1 1 calc R . .
H66B H 0.2711 0.9155 0.6039 0.177 Uiso 1 1 calc R . .
C67 C 0.1583(9) 0.9069(4) 0.6000(5) 0.156(5) Uani 1 1 d U . .
H67A H 0.1583 0.8923 0.5724 0.187 Uiso 1 1 calc R . .
H67B H 0.1434 0.9381 0.5945 0.187 Uiso 1 1 calc R . .
C68 C 0.0227(7) 0.8819(4) 0.6002(5) 0.143(4) Uani 1 1 d U . .
H68A H -0.0002 0.9113 0.5934 0.171 Uiso 1 1 calc R . .
H68B H 0.0205 0.8647 0.5738 0.171 Uiso 1 1 calc R . .
C69 C -0.0179(7) 0.8591(4) 0.6299(4) 0.123(4) Uani 1 1 d U . .
H69A H -0.0704 0.8519 0.6160 0.147 Uiso 1 1 calc R . .
H69B H -0.0223 0.8788 0.6540 0.147 Uiso 1 1 calc R . .
C70 C -0.0972(9) 0.8096(5) 0.3850(5) 0.195(6) Uani 1 1 d U . .
H70A H -0.0982 0.8046 0.3547 0.293 Uiso 1 1 calc R . .
H70B H -0.0584 0.8319 0.3947 0.293 Uiso 1 1 calc R . .
H70C H -0.1476 0.8199 0.3902 0.293 Uiso 1 1 calc R . .
C71 C -0.0789(8) 0.7700(6) 0.4070(6) 0.141(4) Uani 1 1 d U . .
C72 C -0.0644(6) 0.7306(5) 0.3785(5) 0.108(3) Uani 1 1 d U . .
C73 C -0.0762(8) 0.7297(6) 0.3360(5) 0.166(5) Uani 1 1 d DU . .
H73 H -0.0971 0.7542 0.3197 0.199 Uiso 1 1 calc R . .
C74 C -0.0544(8) 0.6877(6) 0.3159(5) 0.146(5) Uani 1 1 d DU . .
H74 H -0.0591 0.6877 0.2860 0.175 Uiso 1 1 calc R . .
C75 C -0.0301(8) 0.6517(5) 0.3345(5) 0.145(4) Uani 1 1 d U . .
H75 H -0.0184 0.6256 0.3204 0.174 Uiso 1 1 calc R . .
C76 C -0.0231(6) 0.6564(5) 0.3805(4) 0.109(3) Uani 1 1 d U . .
C77 C 0.0067(7) 0.6180(5) 0.4077(5) 0.128(3) Uani 1 1 d U . .
C78 C 0.0315(6) 0.5719(4) 0.3951(4) 0.146(5) Uani 1 1 d U . .
H78A H 0.0257 0.5698 0.3643 0.219 Uiso 1 1 calc R . .
H78B H -0.0006 0.5496 0.4060 0.219 Uiso 1 1 calc R . .
H78C H 0.0853 0.5670 0.4070 0.219 Uiso 1 1 calc R . .
C79 C 0.0353(9) 0.5952(5) 0.4793(5) 0.180(5) Uani 1 1 d DU . .
H79A H 0.0768 0.5773 0.4700 0.216 Uiso 1 1 calc R . .
H79B H -0.0079 0.5753 0.4828 0.216 Uiso 1 1 calc R . .
C80 C 0.0643(11) 0.6179(6) 0.5207(5) 0.211(6) Uani 1 1 d DU . .
H80A H 0.1167 0.6294 0.5202 0.253 Uiso 1 1 calc R . .
H80B H 0.0665 0.5964 0.5442 0.253 Uiso 1 1 calc R . .
C81 C 0.0153(11) 0.6800(6) 0.5664(5) 0.212(6) Uani 1 1 d DU . .
H81A H 0.0698 0.6863 0.5770 0.254 Uiso 1 1 calc R . .
H81B H -0.0051 0.6616 0.5876 0.254 Uiso 1 1 calc R . .
C82 C -0.0270(10) 0.7215(6) 0.5618(5) 0.188(5) Uani 1 1 d DU . .
H82A H -0.0789 0.7162 0.5690 0.225 Uiso 1 1 calc R . .
H82B H -0.0010 0.7427 0.5827 0.225 Uiso 1 1 calc R . .
C83 C -0.0735(10) 0.7770(6) 0.5159(6) 0.186(6) Uani 1 1 d U . .
H83A H -0.0512 0.7994 0.5367 0.223 Uiso 1 1 calc R . .
H83B H -0.1265 0.7714 0.5213 0.223 Uiso 1 1 calc R . .
C84 C -0.0792(7) 0.7973(5) 0.4741(5) 0.154(4) Uani 1 1 d U . .
H84A H -0.1292 0.8124 0.4668 0.185 Uiso 1 1 calc R . .
H84B H -0.0378 0.8193 0.4736 0.185 Uiso 1 1 calc R . .
C85 C 0.1203(8) 0.7300(5) 0.2904(5) 0.205(7) Uani 1 1 d DU . .
H85A H 0.0727 0.7426 0.2975 0.308 Uiso 1 1 calc R . .
H85B H 0.1248 0.6992 0.2998 0.308 Uiso 1 1 calc R . .
H85C H 0.1195 0.7312 0.2598 0.308 Uiso 1 1 calc R . .
C86 C 0.1839(6) 0.7546(4) 0.3107(4) 0.112(3) Uani 1 1 d DU . .
C87 C 0.2648(7) 0.7455(4) 0.3077(3) 0.093(3) Uani 1 1 d DU . .
C88 C 0.2945(9) 0.7060(5) 0.2848(4) 0.153(4) Uani 1 1 d DU . .
H88 H 0.2561 0.6860 0.2724 0.184 Uiso 1 1 calc R . .
C89 C 0.3644(9) 0.6956(5) 0.2797(5) 0.171(5) Uani 1 1 d DU . .
H89 H 0.3775 0.6706 0.2643 0.205 Uiso 1 1 calc R . .
C90 C 0.4217(8) 0.7280(5) 0.3013(4) 0.164(4) Uani 1 1 d DU . .
H90 H 0.4744 0.7243 0.2990 0.197 Uiso 1 1 calc R . .
C91 C 0.3994(7) 0.7637(5) 0.3248(4) 0.106(3) Uani 1 1 d DU . .
C92 C 0.4460(8) 0.7988(6) 0.3507(5) 0.130(3) Uani 1 1 d U . .
C93 C 0.5362(6) 0.7916(4) 0.3480(4) 0.159(5) Uani 1 1 d DU . .
H93A H 0.5548 0.8159 0.3321 0.239 Uiso 1 1 calc R . .
H93B H 0.5431 0.7636 0.3338 0.239 Uiso 1 1 calc R . .
H93C H 0.5652 0.7909 0.3765 0.239 Uiso 1 1 calc R . .
C94 C 0.4639(9) 0.8588(5) 0.3971(4) 0.169(4) Uani 1 1 d DU . .
H94A H 0.4858 0.8806 0.3791 0.202 Uiso 1 1 calc R . .
H94B H 0.5064 0.8437 0.4152 0.202 Uiso 1 1 calc R . .
C95 C 0.4117(11) 0.8806(6) 0.4229(6) 0.203(6) Uani 1 1 d U . .
H95A H 0.4065 0.8619 0.4476 0.244 Uiso 1 1 calc R . .
H95B H 0.4340 0.9093 0.4334 0.244 Uiso 1 1 calc R . .
C96 C 0.2852(11) 0.9076(6) 0.4157(6) 0.199(6) Uani 1 1 d U . .
H96A H 0.3033 0.9371 0.4260 0.239 Uiso 1 1 calc R . .
H96B H 0.2731 0.8905 0.4402 0.239 Uiso 1 1 calc R . .
C97 C 0.2170(11) 0.9125(5) 0.3859(5) 0.195(5) Uani 1 1 d U . .
H97A H 0.1755 0.9273 0.3983 0.234 Uiso 1 1 calc R . .
H97B H 0.2265 0.9285 0.3603 0.234 Uiso 1 1 calc R . .
C98 C 0.1271(7) 0.8638(5) 0.3533(4) 0.141(4) Uani 1 1 d DU . .
H98A H 0.1255 0.8809 0.3269 0.169 Uiso 1 1 calc R . .
H98B H 0.0880 0.8764 0.3691 0.169 Uiso 1 1 calc R . .
C99 C 0.1066(6) 0.8164(5) 0.3425(4) 0.140(4) Uani 1 1 d DU . .
H99A H 0.0921 0.8007 0.3672 0.168 Uiso 1 1 calc R . .
H99B H 0.0633 0.8148 0.3191 0.168 Uiso 1 1 calc R . .
C100 C 0.3439(6) 0.6743(3) 0.3908(3) 0.115(4) Uani 1 1 d U . .
H10C H 0.3084 0.6514 0.3784 0.172 Uiso 1 1 calc R . .
H10D H 0.3907 0.6734 0.3777 0.172 Uiso 1 1 calc R . .
H10E H 0.3196 0.7033 0.3859 0.172 Uiso 1 1 calc R . .
C101 C 0.3643(5) 0.6663(3) 0.4385(3) 0.067(2) Uani 1 1 d U . .
C102 C 0.3305(5) 0.6260(3) 0.4583(3) 0.063(2) Uani 1 1 d U . .
C103 C 0.2819(5) 0.5945(3) 0.4337(3) 0.081(3) Uani 1 1 d U . .
H103 H 0.2644 0.5991 0.4046 0.098 Uiso 1 1 calc R . .
C104 C 0.2614(5) 0.5565(3) 0.4548(3) 0.090(3) Uani 1 1 d U . .
H104 H 0.2301 0.5345 0.4398 0.107 Uiso 1 1 calc R . .
C105 C 0.2880(5) 0.5511(3) 0.4991(3) 0.080(3) Uani 1 1 d U . .
H105 H 0.2732 0.5263 0.5141 0.096 Uiso 1 1 calc R . .
C106 C 0.3368(4) 0.5839(3) 0.5196(3) 0.056(2) Uani 1 1 d U . .
C107 C 0.3699(5) 0.5825(3) 0.5651(3) 0.059(2) Uani 1 1 d U . .
C108 C 0.3536(5) 0.5426(3) 0.5932(3) 0.079(3) Uani 1 1 d U . .
H10F H 0.3222 0.5208 0.5760 0.119 Uiso 1 1 calc R . .
H10G H 0.3262 0.5530 0.6158 0.119 Uiso 1 1 calc R . .
H10H H 0.4023 0.5291 0.6056 0.119 Uiso 1 1 calc R . .
C109 C 0.4456(5) 0.6219(3) 0.6230(3) 0.073(2) Uani 1 1 d U . .
H10A H 0.4672 0.5934 0.6341 0.087 Uiso 1 1 calc R . .
H10B H 0.4063 0.6311 0.6403 0.087 Uiso 1 1 calc R . .
C110 C 0.5087(5) 0.6561(3) 0.6266(3) 0.078(2) Uani 1 1 d U . .
H11G H 0.5228 0.6655 0.6563 0.094 Uiso 1 1 calc R . .
H11H H 0.5548 0.6438 0.6166 0.094 Uiso 1 1 calc R . .
C111 C 0.5353(5) 0.7295(3) 0.5996(3) 0.085(3) Uani 1 1 d U . .
H11I H 0.5844 0.7173 0.5932 0.101 Uiso 1 1 calc R . .
H11J H 0.5450 0.7441 0.6275 0.101 Uiso 1 1 calc R . .
C112 C 0.5036(5) 0.7619(3) 0.5665(3) 0.085(3) Uani 1 1 d U . .
H11A H 0.4551 0.7748 0.5731 0.102 Uiso 1 1 calc R . .
H11B H 0.5406 0.7861 0.5645 0.102 Uiso 1 1 calc R . .
C113 C 0.4615(5) 0.7625(3) 0.4895(3) 0.075(2) Uani 1 1 d U . .
H11C H 0.4989 0.7855 0.4845 0.090 Uiso 1 1 calc R . .
H11D H 0.4122 0.7769 0.4926 0.090 Uiso 1 1 calc R . .
C114 C 0.4504(5) 0.7287(3) 0.4529(3) 0.077(3) Uani 1 1 d U . .
H11E H 0.4207 0.7425 0.4276 0.093 Uiso 1 1 calc R . .
H11F H 0.5010 0.7198 0.4458 0.093 Uiso 1 1 calc R . .
Co1 Co 0.43444(6) 0.97015(4) 0.80336(4) 0.0589(3) Uani 1 1 d U . .
Co2 Co -0.14607(6) 0.95825(4) 0.75107(4) 0.0644(4) Uani 1 1 d U . .
Co3 Co 0.15051(7) 0.81972(4) 0.65067(4) 0.0686(4) Uani 1 1 d U . .
Co4 Co -0.02602(7) 0.69575(5) 0.46633(4) 0.0890(5) Uani 1 1 d U . .
Co5 Co 0.28892(7) 0.82240(4) 0.35757(4) 0.0782(4) Uani 1 1 d U . .
Co6 Co 0.42617(6) 0.67027(4) 0.53263(4) 0.0536(3) Uani 1 1 d U . .
Fe1 Fe 0.62908(6) 1.06784(4) 0.74822(4) 0.0507(3) Uani 1 1 d U . .
Fe2 Fe 0.14988(6) 0.93047(4) 0.77489(4) 0.0565(3) Uani 1 1 d U . .
Fe3 Fe 0.21582(6) 0.78875(4) 0.50290(4) 0.0537(3) Uani 1 1 d U . .
Fe4 Fe 0.70035(7) 0.66268(4) 0.49944(4) 0.0681(4) Uani 1 1 d U . .
N1 N 0.5376(3) 1.0055(2) 0.8011(2) 0.0570(17) Uani 1 1 d U . .
N2 N 0.5297(5) 1.0363(3) 0.6648(3) 0.101(3) Uani 1 1 d U . .
N4 N 0.7374(4) 1.0972(3) 0.8301(2) 0.080(2) Uani 1 1 d U . .
N5 N 0.5078(4) 1.1406(3) 0.7607(3) 0.094(3) Uani 1 1 d U . .
N6 N 0.7481(4) 0.9934(3) 0.7373(2) 0.071(2) Uani 1 1 d U . .
N7 N 0.3311(4) 0.9333(2) 0.7942(3) 0.081(2) Uani 1 1 d U . .
N8 N 0.1490(5) 1.0005(3) 0.7026(3) 0.113(3) Uani 1 1 d U . .
N9 N -0.0315(4) 0.9320(2) 0.7596(2) 0.0644(19) Uani 1 1 d U . .
N10 N 0.1595(4) 0.8619(3) 0.8490(3) 0.088(2) Uani 1 1 d U . .
N11 N 0.1545(4) 0.8548(2) 0.7080(2) 0.075(2) Uani 1 1 d U . .
N12 N 0.1415(5) 1.0097(3) 0.8376(3) 0.132(4) Uani 1 1 d U . .
N13 N 0.2778(4) 0.7908(3) 0.4157(2) 0.087(2) Uani 1 1 d U . .
N14 N 0.0890(4) 0.7210(3) 0.4717(3) 0.090(2) Uani 1 1 d U . .
N15 N 0.1496(4) 0.7957(2) 0.5873(2) 0.080(2) Uani 1 1 d U . .
N16 N 0.3423(5) 0.8595(3) 0.5338(3) 0.118(3) Uani 1 1 d U . .
N17 N 0.3277(4) 0.7109(2) 0.5381(2) 0.0649(19) Uani 1 1 d U . .
N18 N 0.1056(5) 0.8651(3) 0.4688(3) 0.110(3) Uani 1 1 d U . .
N20 N 0.6316(5) 0.6842(3) 0.4062(3) 0.107(3) Uani 1 1 d U . .
N21 N 0.5374(4) 0.6455(2) 0.5246(2) 0.0602(18) Uani 1 1 d U . .
N22 N 0.7798(6) 0.6535(4) 0.5935(4) 0.161(5) Uani 1 1 d U . .
N23 N 0.7156(5) 0.5618(3) 0.4806(3) 0.108(3) Uani 1 1 d U . .
N24 N 0.6887(6) 0.7626(3) 0.5197(4) 0.140(4) Uani 1 1 d U . .
N25 N 0.3664(4) 1.0256(3) 0.7733(3) 0.081(2) Uani 1 1 d U . .
N26 N 0.4008(4) 1.0081(3) 0.8538(2) 0.0701(18) Uani 1 1 d U . .
N27 N 0.4837(4) 0.9378(3) 0.8616(3) 0.104(2) Uani 1 1 d U . .
N28 N -0.2064(5) 0.8940(3) 0.7431(3) 0.095(2) Uani 1 1 d U . .
N29 N -0.1724(4) 0.9377(3) 0.8113(3) 0.085(2) Uani 1 1 d U . .
N30 N -0.1063(4) 1.0109(3) 0.7952(3) 0.090(2) Uani 1 1 d U . .
N31 N 0.0212(5) 0.8185(3) 0.6453(3) 0.089(2) Uani 1 1 d U . .
N32 N 0.1172(6) 0.7586(3) 0.6769(2) 0.089(2) Uani 1 1 d U . .
N33 N 0.2564(5) 0.7799(3) 0.6680(2) 0.092(2) Uani 1 1 d DU . .
N34 N -0.0718(6) 0.7622(4) 0.4443(4) 0.119(3) Uani 1 1 d U . .
N35 N -0.0411(5) 0.6940(4) 0.3994(3) 0.102(2) Uani 1 1 d U . .
N36 N 0.0098(5) 0.6289(3) 0.4478(4) 0.115(2) Uani 1 1 d DU . .
N37 N 0.1747(5) 0.7976(3) 0.3302(3) 0.100(2) Uani 1 1 d DU . .
N38 N 0.3201(7) 0.7680(4) 0.3229(3) 0.122(2) Uani 1 1 d U . .
N39 N 0.4153(7) 0.8272(5) 0.3714(4) 0.151(3) Uani 1 1 d DU . .
N40 N 0.4092(4) 0.6895(2) 0.4653(2) 0.0615(17) Uani 1 1 d U . .
N41 N 0.3565(3) 0.6201(2) 0.4990(2) 0.0525(15) Uani 1 1 d U . .
N42 N 0.4091(4) 0.6163(2) 0.5780(2) 0.0560(16) Uani 1 1 d U . .
O1 O 0.4336(4) 0.9656(3) 0.7315(2) 0.123(2) Uani 1 1 d U . .
O2 O 0.5029(5) 0.9070(3) 0.7869(4) 0.143(3) Uani 1 1 d U . .
O3 O -0.1501(5) 0.9358(3) 0.6804(2) 0.120(2) Uani 1 1 d U . .
O4 O -0.0986(4) 1.0140(2) 0.7124(3) 0.106(2) Uani 1 1 d U . .
O5 O 0.1016(5) 0.8861(2) 0.6210(2) 0.107(2) Uani 1 1 d U . .
O6 O 0.2502(5) 0.8611(3) 0.6361(3) 0.120(2) Uani 1 1 d U . .
O7 O -0.0343(6) 0.7401(4) 0.5245(3) 0.149(3) Uani 1 1 d U . .
O8 O 0.0106(5) 0.6557(4) 0.5277(3) 0.158(3) Uani 1 1 d U . .
O9 O 0.2020(6) 0.8691(3) 0.3782(3) 0.132(2) Uani 1 1 d DU . .
O10 O 0.3400(7) 0.8877(4) 0.3998(3) 0.161(3) Uani 1 1 d U . .
O11 O 0.4900(3) 0.73685(18) 0.5270(2) 0.0669(15) Uani 1 1 d U . .
O12 O 0.4780(3) 0.6937(2) 0.60004(17) 0.0674(15) Uani 1 1 d U . .
O13 O 0.1232(9) 0.0242(5) 0.0031(5) 0.322(7) Uani 1 1 d U . .
O14 O 0.0111(10) 0.0740(5) 0.5814(6) 0.360(9) Uani 1 1 d U . .
O15 O 0.1134(7) 0.0859(4) 0.6684(4) 0.259(6) Uani 1 1 d U . .
O16 O 0.1059(5) 0.1080(4) 0.8287(4) 0.223(5) Uani 1 1 d U . .
O17 O 0.1214(9) 0.0470(5) 0.9201(5) 0.318(7) Uani 1 1 d U . .
O18 O 0.3954(4) 0.2076(3) 0.7683(2) 0.137(3) Uani 1 1 d U . .
O19 O 0.7883(6) 0.1516(5) 0.9072(4) 0.260(6) Uani 1 1 d U . .
O20 O 0.9298(5) 0.6438(4) 0.7549(4) 0.219(5) Uani 1 1 d U . .
O21 O 0.5864(7) 0.6575(4) 0.1478(4) 0.236(5) Uani 1 1 d U . .
O22 O 0.5400(6) 0.7034(3) 0.2202(3) 0.195(4) Uani 1 1 d U . .
O23 O 0.7272(6) 0.7858(4) 0.1747(4) 0.218(5) Uani 1 1 d U . .
O24 O 0.8360(5) 0.7793(3) 0.2451(3) 0.181(4) Uani 1 1 d U . .
O25 O 0.7255(5) 0.7949(3) 0.2999(3) 0.176(4) Uani 1 1 d U . .
O26 O 0.7363(10) 0.8778(5) 0.3435(5) 0.347(8) Uani 1 1 d U . .
O27 O 0.7340(5) 0.7534(4) 0.3814(4) 0.112(5) Uani 0.624(12) 1 d PU A 1
O28 O 0.7157(12) 0.8189(8) 0.4347(7) 0.159(11) Uani 0.376(12) 1 d PU A 2
O29 O 0.4868(12) 0.8931(6) 0.5720(7) 0.435(11) Uani 1 1 d U . .
O30 O 0.7060(8) 0.7965(4) 0.6214(5) 0.294(7) 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
C19 N19 Co4 166.0(8) . 1_655
C3 N3 Co5 154.5(7) . 3_676
N1 C1 Fe1 175.8(7) . .
N2 C2 Fe1 175.8(9) . .
N3 C3 Fe1 176.7(8) . .
N4 C4 Fe1 178.9(9) . .
N5 C5 Fe1 178.3(9) . .
N6 C6 Fe1 177.4(8) . .
N7 C7 Fe2 178.1(9) . .
N8 C8 Fe2 178.3(10) . .
N9 C9 Fe2 176.4(8) . .
N10 C10 Fe2 178.1(9) . .
N11 C11 Fe2 177.0(8) . .
N12 C12 Fe2 177.1(10) . .
N13 C13 Fe3 175.2(8) . .
N14 C14 Fe3 176.7(8) . .
N15 C15 Fe3 178.4(8) . .
N16 C16 Fe3 177.1(10) . .
N17 C17 Fe3 178.3(8) . .
N18 C18 Fe3 177.3(9) . .
N19 C19 Fe4 177.1(10) . .
N20 C20 Fe4 176.3(10) . .
N21 C21 Fe4 177.1(8) . .
N22 C22 Fe4 175.9(13) . .
N23 C23 Fe4 178.0(9) . .
N24 C24 Fe4 178.3(11) . .
N25 C26 C27 118.1(10) . .
N25 C26 C25 125.3(12) . .
C27 C26 C25 116.5(12) . .
N26 C27 C28 125.5(13) . .
N26 C27 C26 112.6(9) . .
C28 C27 C26 121.9(13) . .
C29 C28 C27 106.7(14) . .
C30 C29 C28 138.4(17) . .
C29 C30 C31 106.8(14) . .
N26 C31 C32 114.4(12) . .
N26 C31 C30 120.0(13) . .
C32 C31 C30 125.7(13) . .
N27 C32 C31 115.0(11) . .
N27 C32 C33 124.1(15) . .
C31 C32 C33 120.9(15) . .
N27 C34 C35 105.4(11) . .
O2 C35 C34 109.5(12) . .
O2 C36 C37 118.0(15) . .
O1 C37 C36 102.8(12) . .
O1 C38 C39 109.1(11) . .
N25 C39 C38 108.6(11) . .
N30 C41 C42 114.2(11) . .
N30 C41 C40 124.1(13) . .
C42 C41 C40 121.7(13) . .
N29 C42 C43 125.6(14) . .
N29 C42 C41 113.5(11) . .
C43 C42 C41 120.9(14) . .
C44 C43 C42 109.8(15) . .
C43 C44 C45 128.0(17) . .
C44 C45 C46 118.1(14) . .
N29 C46 C45 116.0(13) . .
N29 C46 C47 113.0(11) . .
C45 C46 C47 130.9(14) . .
N28 C47 C46 114.2(13) . .
N28 C47 C48 130.2(15) . .
C46 C47 C48 115.6(14) . .
C50 C49 N28 106.6(11) . .
O3 C50 C49 110.1(12) . .
O3 C51 C52 107.1(11) . .
O4 C52 C51 104.1(10) . .
O4 C53 C54 108.0(10) . .
C53 C54 N30 108.2(10) . .
N31 C56 C57 117.0(13) . .
N31 C56 C55 116.9(14) . .
C57 C56 C55 122.0(15) . .
N32 C57 C58 109.8(14) . .
N32 C57 C56 113.1(13) . .
C58 C57 C56 136.9(16) . .
C59 C58 C57 126.7(17) . .
C60 C59 C58 121(2) . .
C59 C60 C61 114(2) . .
N32 C61 C60 129.3(15) . .
N32 C61 C62 116.7(12) . .
C60 C61 C62 113.8(14) . .
N33 C62 C61 109.6(11) . .
N33 C62 C63 117.0(13) . .
C61 C62 C63 133.4(13) . .
C65 C64 N33 123.4(12) . .
O6 C65 C64 108.1(12) . .
C67 C66 O6 107.8(11) . .
C66 C67 O5 114.8(12) . .
C69 C68 O5 105.9(11) . .
C68 C69 N31 111.7(10) . .
N34 C71 C70 130.2(19) . .
N34 C71 C72 115.6(17) . .
C70 C71 C72 114.2(17) . .
N35 C72 C73 119.0(16) . .
N35 C72 C71 114.3(14) . .
C73 C72 C71 126.6(17) . .
C72 C73 C74 116.0(16) . .
C75 C74 C73 127.5(17) . .
C74 C75 C76 110.8(16) . .
N35 C76 C75 122.9(15) . .
N35 C76 C77 118.6(13) . .
C75 C76 C77 118.5(14) . .
N36 C77 C76 109.3(13) . .
N36 C77 C78 120.7(15) . .
C76 C77 C78 130.0(14) . .
N36 C79 C80 108.6(13) . .
C79 C80 O8 109.4(14) . .
O8 C81 C82 113.2(15) . .
O7 C82 C81 116.1(14) . .
O7 C83 C84 120.6(14) . .
N34 C84 C83 107.2(13) . .
C85 C86 N37 122.2(12) . .
C85 C86 C87 125.3(14) . .
N37 C86 C87 111.4(10) . .
N38 C87 C86 126.0(13) . .
N38 C87 C88 108.5(12) . .
C86 C87 C88 125.4(13) . .
C89 C88 C87 129.9(15) . .
C88 C89 C90 111.5(15) . .
C91 C90 C89 121.9(15) . .
N38 C91 C90 113.9(14) . .
N38 C91 C92 114.7(13) . .
C90 C91 C92 131.4(13) . .
N39 C92 C91 121.9(14) . .
N39 C92 C93 128.6(16) . .
C91 C92 C93 109.4(13) . .
N39 C94 C95 104.2(13) . .
O10 C95 C94 111.3(16) . .
O10 C96 C97 112.7(18) . .
O9 C97 C96 98.1(14) . .
O9 C98 C99 113.5(11) . .
N37 C99 C98 105.1(10) . .
N40 C101 C102 113.4(8) . .
N40 C101 C100 127.5(8) . .
C102 C101 C100 119.1(8) . .
N41 C102 C103 122.6(8) . .
N41 C102 C101 114.4(8) . .
C103 C102 C101 122.6(9) . .
C104 C103 C102 117.0(9) . .
C103 C104 C105 119.8(9) . .
C106 C105 C104 117.9(9) . .
N41 C106 C105 121.7(8) . .
N41 C106 C107 114.1(8) . .
C105 C106 C107 124.1(8) . .
N42 C107 C106 114.4(8) . .
N42 C107 C108 125.0(8) . .
C106 C107 C108 120.5(8) . .
N42 C109 C110 111.0(7) . .
O12 C110 C109 106.4(7) . .
O12 C111 C112 107.7(8) . .
O11 C112 C111 105.7(7) . .
O11 C113 C114 105.3(7) . .
N40 C114 C113 109.8(7) . .
N7 Co1 N1 170.1(3) . .
N7 Co1 N26 93.4(3) . .
N1 Co1 N26 95.1(3) . .
N7 Co1 N27 96.1(3) . .
N1 Co1 N27 91.2(3) . .
N26 Co1 N27 73.3(4) . .
N7 Co1 N25 86.5(3) . .
N1 Co1 N25 90.8(3) . .
N26 Co1 N25 74.1(3) . .
N27 Co1 N25 147.4(4) . .
N7 Co1 O1 87.3(3) . .
N1 Co1 O1 82.8(2) . .
N26 Co1 O1 145.7(4) . .
N27 Co1 O1 140.8(4) . .
N25 Co1 O1 71.6(3) . .
N7 Co1 O2 90.0(3) . .
N1 Co1 O2 86.2(3) . .
N26 Co1 O2 144.3(4) . .
N27 Co1 O2 71.0(4) . .
N25 Co1 O2 141.5(4) . .
O1 Co1 O2 69.9(4) . .
N6 Co2 N29 91.9(3) 1_455 .
N6 Co2 N9 170.3(3) 1_455 .
N29 Co2 N9 95.9(3) . .
N6 Co2 N30 87.5(3) 1_455 .
N29 Co2 N30 73.7(4) . .
N9 Co2 N30 89.0(3) . .
N6 Co2 N28 91.4(3) 1_455 .
N29 Co2 N28 71.6(4) . .
N9 Co2 N28 96.6(3) . .
N30 Co2 N28 145.2(4) . .
N6 Co2 O4 84.2(3) 1_455 .
N29 Co2 O4 146.6(4) . .
N9 Co2 O4 86.1(2) . .
N30 Co2 O4 73.0(3) . .
N28 Co2 O4 141.5(4) . .
N6 Co2 O3 92.5(3) 1_455 .
N29 Co2 O3 143.3(4) . .
N9 Co2 O3 84.9(3) . .
N30 Co2 O3 142.9(4) . .
N28 Co2 O3 71.9(4) . .
O4 Co2 O3 70.1(3) . .
N11 Co3 N32 94.0(3) . .
N11 Co3 N15 169.4(3) . .
N32 Co3 N15 96.5(3) . .
N11 Co3 N33 97.8(3) . .
N32 Co3 N33 72.7(4) . .
N15 Co3 N33 86.7(3) . .
N11 Co3 N31 88.8(3) . .
N32 Co3 N31 71.7(4) . .
N15 Co3 N31 93.2(3) . .
N33 Co3 N31 144.1(4) . .
N11 Co3 O6 88.5(3) . .
N32 Co3 O6 145.4(4) . .
N15 Co3 O6 83.7(3) . .
N33 Co3 O6 72.8(4) . .
N31 Co3 O6 142.9(4) . .
N11 Co3 O5 83.4(3) . .
N32 Co3 O5 142.7(3) . .
N15 Co3 O5 87.4(3) . .
N33 Co3 O5 144.6(4) . .
N31 Co3 O5 71.1(3) . .
O6 Co3 O5 71.9(3) . .
N19 Co4 N35 95.7(3) 1_455 .
N19 Co4 N14 169.5(3) 1_455 .
N35 Co4 N14 93.8(3) . .
N19 Co4 N36 94.6(3) 1_455 .
N35 Co4 N36 72.9(4) . .
N14 Co4 N36 92.5(3) . .
N19 Co4 N34 88.4(4) 1_455 .
N35 Co4 N34 73.7(4) . .
N14 Co4 N34 89.9(3) . .
N36 Co4 N34 146.6(4) . .
N19 Co4 O8 86.2(3) 1_455 .
N35 Co4 O8 145.2(4) . .
N14 Co4 O8 88.7(3) . .
N36 Co4 O8 72.3(4) . .
N34 Co4 O8 141.1(4) . .
N19 Co4 O7 85.4(3) 1_455 .
N35 Co4 O7 144.4(5) . .
N14 Co4 O7 84.3(3) . .
N36 Co4 O7 142.6(5) . .
N34 Co4 O7 70.8(4) . .
O8 Co4 O7 70.3(4) . .
N38 Co5 N13 100.1(3) . .
N38 Co5 N3 90.6(3) . 3_676
N13 Co5 N3 169.2(3) . 3_676
N38 Co5 N37 79.5(4) . .
N13 Co5 N37 89.9(3) . .
N3 Co5 N37 90.7(3) 3_676 .
N38 Co5 N39 79.9(5) . .
N13 Co5 N39 94.2(4) . .
N3 Co5 N39 89.0(4) 3_676 .
N37 Co5 N39 159.3(5) . .
N38 Co5 O9 152.6(4) . .
N13 Co5 O9 82.6(3) . .
N3 Co5 O9 87.3(3) 3_676 .
N37 Co5 O9 73.2(4) . .
N39 Co5 O9 127.4(5) . .
N38 Co5 O10 143.8(4) . .
N13 Co5 O10 87.3(3) . .
N3 Co5 O10 84.8(3) 3_676 .
N37 Co5 O10 136.3(4) . .
N39 Co5 O10 64.2(5) . .
O9 Co5 O10 63.2(4) . .
N41 Co6 N21 99.1(2) . .
N41 Co6 N17 92.2(2) . .
N21 Co6 N17 165.5(3) . .
N41 Co6 N40 73.2(3) . .
N21 Co6 N40 88.2(2) . .
N17 Co6 N40 86.3(3) . .
N41 Co6 N42 71.7(3) . .
N21 Co6 N42 92.0(2) . .
N17 Co6 N42 100.2(2) . .
N40 Co6 N42 144.5(3) . .
N41 Co6 O11 145.4(2) . .
N21 Co6 O11 80.4(2) . .
N17 Co6 O11 85.1(2) . .
N40 Co6 O11 72.2(3) . .
N42 Co6 O11 142.7(3) . .
N41 Co6 O12 143.1(2) . .
N21 Co6 O12 88.7(2) . .
N17 Co6 O12 87.7(2) . .
N40 Co6 O12 143.4(2) . .
N42 Co6 O12 72.0(2) . .
O11 Co6 O12 71.4(2) . .
C2 Fe1 C3 89.1(4) . .
C2 Fe1 C6 89.9(4) . .
C3 Fe1 C6 92.4(4) . .
C2 Fe1 C4 177.8(3) . .
C3 Fe1 C4 89.7(3) . .
C6 Fe1 C4 88.3(3) . .
C2 Fe1 C1 91.7(3) . .
C3 Fe1 C1 177.5(4) . .
C6 Fe1 C1 90.0(3) . .
C4 Fe1 C1 89.6(3) . .
C2 Fe1 C5 89.3(4) . .
C3 Fe1 C5 89.2(4) . .
C6 Fe1 C5 178.2(4) . .
C4 Fe1 C5 92.5(4) . .
C1 Fe1 C5 88.4(3) . .
C10 Fe2 C11 90.1(3) . .
C10 Fe2 C12 91.5(4) . .
C11 Fe2 C12 178.3(4) . .
C10 Fe2 C8 177.6(3) . .
C11 Fe2 C8 89.7(4) . .
C12 Fe2 C8 88.7(4) . .
C10 Fe2 C7 85.8(3) . .
C11 Fe2 C7 92.0(3) . .
C12 Fe2 C7 88.5(4) . .
C8 Fe2 C7 91.8(4) . .
C10 Fe2 C9 93.5(3) . .
C11 Fe2 C9 90.2(3) . .
C12 Fe2 C9 89.2(4) . .
C8 Fe2 C9 89.0(3) . .
C7 Fe2 C9 177.6(3) . .
C15 Fe3 C14 89.5(3) . .
C15 Fe3 C18 87.7(4) . .
C14 Fe3 C18 88.4(4) . .
C15 Fe3 C13 176.8(4) . .
C14 Fe3 C13 91.3(3) . .
C18 Fe3 C13 89.3(4) . .
C15 Fe3 C17 91.3(3) . .
C14 Fe3 C17 91.0(3) . .
C18 Fe3 C17 178.8(4) . .
C13 Fe3 C17 91.8(3) . .
C15 Fe3 C16 90.7(4) . .
C14 Fe3 C16 178.6(4) . .
C18 Fe3 C16 90.2(4) . .
C13 Fe3 C16 88.5(4) . .
C17 Fe3 C16 90.4(4) . .
C19 Fe4 C20 86.5(4) . .
C19 Fe4 C22 89.7(4) . .
C20 Fe4 C22 174.6(4) . .
C19 Fe4 C24 90.9(4) . .
C20 Fe4 C24 89.1(5) . .
C22 Fe4 C24 87.2(5) . .
C19 Fe4 C23 89.7(4) . .
C20 Fe4 C23 91.5(4) . .
C22 Fe4 C23 92.2(5) . .
C24 Fe4 C23 179.2(4) . .
C19 Fe4 C21 178.2(4) . .
C20 Fe4 C21 92.6(4) . .
C22 Fe4 C21 91.4(4) . .
C24 Fe4 C21 90.6(4) . .
C23 Fe4 C21 88.8(3) . .
C1 N1 Co1 148.7(6) . .
C6 N6 Co2 157.3(7) . 1_655
C7 N7 Co1 150.3(7) . .
C9 N9 Co2 160.8(7) . .
C11 N11 Co3 164.7(7) . .
C13 N13 Co5 154.0(7) . .
C14 N14 Co4 154.0(8) . .
C15 N15 Co3 154.0(8) . .
C17 N17 Co6 150.0(7) . .
C21 N21 Co6 150.2(6) . .
C26 N25 C39 123.9(11) . .
C26 N25 Co1 116.5(8) . .
C39 N25 Co1 119.5(8) . .
C31 N26 C27 122.6(11) . .
C31 N26 Co1 118.8(8) . .
C27 N26 Co1 118.6(7) . .
C32 N27 C34 119.2(13) . .
C32 N27 Co1 118.6(9) . .
C34 N27 Co1 122.2(10) . .
C47 N28 C49 117.7(13) . .
C47 N28 Co2 123.0(10) . .
C49 N28 Co2 119.1(9) . .
C42 N29 C46 121.8(11) . .
C42 N29 Co2 120.1(9) . .
C46 N29 Co2 118.1(8) . .
C41 N30 C54 123.9(11) . .
C41 N30 Co2 118.6(8) . .
C54 N30 Co2 117.1(8) . .
C56 N31 C69 126.9(11) . .
C56 N31 Co3 114.4(9) . .
C69 N31 Co3 115.7(7) . .
C61 N32 C57 118.7(12) . .
C61 N32 Co3 120.4(9) . .
C57 N32 Co3 120.8(9) . .
C62 N33 C64 126.7(11) . .
C62 N33 Co3 120.6(9) . .
C64 N33 Co3 112.6(8) . .
C71 N34 C84 120.3(16) . .
C71 N34 Co4 117.8(13) . .
C84 N34 Co4 120.9(10) . .
C72 N35 C76 123.5(13) . .
C72 N35 Co4 118.2(10) . .
C76 N35 Co4 118.2(10) . .
C77 N36 C79 117.6(13) . .
C77 N36 Co4 120.9(11) . .
C79 N36 Co4 121.5(9) . .
C99 N37 C86 128.3(10) . .
C99 N37 Co5 120.4(8) . .
C86 N37 Co5 108.8(7) . .
C87 N38 C91 134.0(13) . .
C87 N38 Co5 113.0(9) . .
C91 N38 Co5 112.8(10) . .
C92 N39 C94 119.0(15) . .
C92 N39 Co5 110.3(12) . .
C94 N39 Co5 130.5(11) . .
C101 N40 C114 122.5(8) . .
C101 N40 Co6 119.3(6) . .
C114 N40 Co6 118.2(6) . .
C102 N41 C106 120.9(8) . .
C102 N41 Co6 119.1(6) . .
C106 N41 Co6 119.9(6) . .
C107 N42 C109 122.8(8) . .
C107 N42 Co6 119.7(6) . .
C109 N42 Co6 117.5(5) . .
C37 O1 C38 112.7(11) . .
C37 O1 Co1 120.5(10) . .
C38 O1 Co1 111.5(7) . .
C36 O2 C35 120.9(12) . .
C36 O2 Co1 109.7(9) . .
C35 O2 Co1 110.4(8) . .
C51 O3 C50 114.4(11) . .
C51 O3 Co2 114.2(8) . .
C50 O3 Co2 108.1(7) . .
C53 O4 C52 114.3(10) . .
C53 O4 Co2 110.9(7) . .
C52 O4 Co2 114.5(7) . .
C67 O5 C68 120.6(10) . .
C67 O5 Co3 109.3(7) . .
C68 O5 Co3 112.4(7) . .
C65 O6 C66 120.3(11) . .
C65 O6 Co3 121.7(9) . .
C66 O6 Co3 117.4(8) . .
C82 O7 C83 122.0(13) . .
C82 O7 Co4 118.5(10) . .
C83 O7 Co4 114.5(11) . .
C81 O8 C80 123.7(13) . .
C81 O8 Co4 116.0(10) . .
C80 O8 Co4 111.7(8) . .
C97 O9 C98 110.1(12) . .
C97 O9 Co5 122.6(10) . .
C98 O9 Co5 111.9(7) . .
C96 O10 C95 122.2(16) . .
C96 O10 Co5 110.5(11) . .
C95 O10 Co5 113.4(11) . .
C113 O11 C112 115.4(7) . .
C113 O11 Co6 114.5(5) . .
C112 O11 Co6 113.6(5) . .
C110 O12 C111 112.2(6) . .
C110 O12 Co6 111.1(5) . .
C111 O12 Co6 112.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N19 C19 1.156(9) .
N19 Co4 2.069(8) 1_655
N3 C3 1.150(9) .
N3 Co5 2.096(8) 3_676
C1 N1 1.157(8) .
C1 Fe1 1.922(8) .
C2 N2 1.165(10) .
C2 Fe1 1.899(10) .
C3 Fe1 1.902(9) .
C4 N4 1.167(9) .
C4 Fe1 1.909(9) .
C5 N5 1.119(9) .
C5 Fe1 1.956(9) .
C6 N6 1.171(9) .
C6 Fe1 1.902(8) .
C7 N7 1.129(9) .
C7 Fe2 1.972(9) .
C8 N8 1.154(10) .
C8 Fe2 1.924(11) .
C9 N9 1.123(8) .
C9 Fe2 1.978(8) .
C10 N10 1.175(10) .
C10 Fe2 1.906(10) .
C11 N11 1.167(9) .
C11 Fe2 1.922(9) .
C12 N12 1.165(10) .
C12 Fe2 1.923(10) .
C13 N13 1.149(9) .
C13 Fe3 1.942(8) .
C14 N14 1.122(9) .
C14 Fe3 1.908(9) .
C15 N15 1.151(8) .
C15 Fe3 1.898(9) .
C16 N16 1.115(10) .
C16 Fe3 1.969(10) .
C17 N17 1.142(9) .
C17 Fe3 1.968(9) .
C18 N18 1.133(10) .
C18 Fe3 1.920(9) .
C19 Fe4 1.897(9) .
C20 N20 1.167(11) .
C20 Fe4 1.897(11) .
C21 N21 1.141(8) .
C21 Fe4 1.937(8) .
C22 N22 1.186(12) .
C22 Fe4 1.899(12) .
C23 N23 1.164(10) .
C23 Fe4 1.909(10) .
C24 N24 1.148(11) .
C24 Fe4 1.901(11) .
C25 C26 1.556(13) .
C26 N25 1.240(12) .
C26 C27 1.470(14) .
C27 N26 1.323(11) .
C27 C28 1.395(13) .
C28 C29 1.382(14) .
C29 C30 1.303(18) .
C30 C31 1.541(16) .
C31 N26 1.307(12) .
C31 C32 1.446(16) .
C32 N27 1.274(14) .
C32 C33 1.516(14) .
C34 N27 1.455(14) .
C34 C35 1.527(18) .
C35 O2 1.358(15) .
C36 O2 1.352(17) .
C36 C37 1.475(15) .
C37 O1 1.327(15) .
C38 O1 1.422(14) .
C38 C39 1.441(16) .
C39 N25 1.438(12) .
C40 C41 1.496(13) .
C41 N30 1.306(12) .
C41 C42 1.484(15) .
C42 N29 1.310(13) .
C42 C43 1.466(16) .
C43 C44 1.326(14) .
C44 C45 1.376(17) .
C45 C46 1.437(15) .
C46 N29 1.367(12) .
C46 C47 1.478(16) .
C47 N28 1.170(13) .
C47 C48 1.530(14) .
C49 C50 1.458(16) .
C49 N28 1.477(14) .
C50 O3 1.416(14) .
C51 O3 1.364(13) .
C51 C52 1.527(16) .
C52 O4 1.415(12) .
C53 O4 1.399(13) .
C53 C54 1.461(15) .
C54 N30 1.482(12) .
C55 C56 1.487(16) .
C56 N31 1.278(14) .
C56 C57 1.421(16) .
C57 N32 1.294(13) .
C57 C58 1.413(16) .
C58 C59 1.341(19) .
C59 C60 1.149(18) .
C60 C61 1.363(16) .
C61 N32 1.291(12) .
C61 C62 1.515(15) .
C62 N33 1.328(13) .
C62 C63 1.517(14) .
C64 C65 1.397(15) .
C64 N33 1.408(8) .
C65 O6 1.350(13) .
C66 C67 1.391(15) .
C66 O6 1.409(13) .
C67 O5 1.403(12) .
C68 C69 1.417(14) .
C68 O5 1.429(12) .
C69 N31 1.431(12) .
C70 C71 1.377(16) .
C71 N34 1.184(16) .
C71 C72 1.517(18) .
C72 N35 1.301(14) .
C72 C73 1.323(15) .
C73 C74 1.473(14) .
C74 C75 1.261(17) .
C75 C76 1.440(16) .
C76 N35 1.323(13) .
C76 C77 1.474(16) .
C77 N36 1.297(14) .
C77 C78 1.502(14) .
C79 N36 1.428(9) .
C79 C80 1.487(9) .
C80 O8 1.494(16) .
C81 O8 1.406(16) .
C81 C82 1.428(9) .
C82 O7 1.286(16) .
C83 O7 1.297(16) .
C83 C84 1.436(18) .
C84 N34 1.419(14) .
C85 C86 1.394(9) .
C86 N37 1.435(13) .
C86 C87 1.441(10) .
C87 N38 1.206(12) .
C87 C88 1.506(13) .
C88 C89 1.280(13) .
C89 C90 1.473(13) .
C90 C91 1.380(13) .
C91 N38 1.367(12) .
C91 C92 1.485(17) .
C92 N39 1.233(16) .
C92 C93 1.588(15) .
C94 N39 1.427(9) .
C94 C95 1.453(18) .
C95 O10 1.356(16) .
C96 O10 1.279(16) .
C96 C97 1.401(18) .
C97 O9 1.331(14) .
C98 O9 1.419(12) .
C98 C99 1.479(15) .
C99 N37 1.408(8) .
C100 C101 1.508(11) .
C101 N40 1.261(10) .
C101 C102 1.506(11) .
C102 N41 1.305(9) .
C102 C103 1.408(11) .
C103 C104 1.381(11) .
C104 C105 1.412(11) .
C105 C106 1.382(11) .
C106 N41 1.326(9) .
C106 C107 1.461(11) .
C107 N42 1.243(9) .
C107 C108 1.528(10) .
C109 N42 1.471(9) .
C109 C110 1.480(10) .
C110 O12 1.448(9) .
C111 O12 1.455(9) .
C111 C112 1.464(11) .
C112 O11 1.437(9) .
C113 O11 1.427(9) .
C113 C114 1.516(11) .
C114 N40 1.450(9) .
Co1 N7 2.078(7) .
Co1 N1 2.078(6) .
Co1 N26 2.097(7) .
Co1 N27 2.130(9) .
Co1 N25 2.159(8) .
Co1 O1 2.262(7) .
Co1 O2 2.317(7) .
Co2 N6 2.094(7) 1_455
Co2 N29 2.101(8) .
Co2 N9 2.108(6) .
Co2 N30 2.136(8) .
Co2 N28 2.171(9) .
Co2 O4 2.276(7) .
Co2 O3 2.311(7) .
Co3 N11 2.073(7) .
Co3 N32 2.109(9) .
Co3 N15 2.112(7) .
Co3 N33 2.179(8) .
Co3 N31 2.216(8) .
Co3 O6 2.218(8) .
Co3 O5 2.288(7) .
Co4 N19 2.069(8) 1_455
Co4 N35 2.082(10) .
Co4 N14 2.107(7) .
Co4 N36 2.185(10) .
Co4 N34 2.201(11) .
Co4 O8 2.274(9) .
Co4 O7 2.274(8) .
Co5 N38 2.064(10) .
Co5 N13 2.087(7) .
Co5 N3 2.096(8) 3_676
Co5 N37 2.162(9) .
Co5 N39 2.166(11) .
Co5 O9 2.210(8) .
Co5 O10 2.440(10) .
Co6 N41 2.100(6) .
Co6 N21 2.106(6) .
Co6 N17 2.114(7) .
Co6 N40 2.169(7) .
Co6 N42 2.196(6) .
Co6 O11 2.283(5) .
Co6 O12 2.284(6) .
N6 Co2 2.094(7) 1_655
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 0.435 0.000 0.500 875.3 26.4
2 0.869 0.222 0.109 7.0 0.9
3 0.869 0.278 0.609 7.0 0.8
4 0.263 0.500 1.000 875.4 26.2
5 0.131 0.722 0.391 7.0 0.9
6 0.131 0.778 0.891 7.0 0.7
