#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342759.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_4342759
loop_
_publ_author_name
'Sotnik, Svetlana A.'
'Polunin, Ruslan A.'
'Kiskin, Mikhail A.'
'Kirillov, Alexander M.'
'Dorofeeva, Victoria N.'
'Gavrilenko, Konstantin S.'
'Eremenko, Igor L.'
'Novotortsev, Vladimir M.'
'Kolotilov, Sergey V.'
_publ_section_title
;
 Heterometallic Coordination Polymers Assembled from Trigonal Trinuclear
 Fe2Ni-Pivalate Blocks and Polypyridine Spacers: Topological Diversity,
 Sorption, and Catalytic Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5169
_journal_page_last               5181
_journal_paper_doi               10.1021/ic503061z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C60 H87 Fe2 N4 Ni O19'
_chemical_formula_weight         1338.75
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.817(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.917(6)
_cell_length_b                   34.750(18)
_cell_length_c                   23.067(12)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.83
_cell_measurement_theta_min      2.17
_cell_volume                     9440(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1734
_diffrn_reflns_av_sigmaI/netI    0.2814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75894
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         19292
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.2210
_refine_ls_R_factor_gt           0.0763
_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)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                5158
_reflns_number_total             19292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503061z_si_004.cif
_cod_data_source_block           Compound4
_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/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342759--4342763.cif.
;
_cod_original_cell_volume        9439(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342759
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
C1 C 0.6834(7) 0.2018(2) 0.0420(3) 0.066(2) Uani 1 1 d .
C1A C 0.3415(13) 0.0183(4) -0.2320(6) 0.171(5) Uiso 1 1 d D
C2 C 0.5814(10) 0.2061(4) 0.0726(5) 0.145(4) Uani 1 1 d D
C2A C 0.2718(18) 0.0545(5) -0.2334(9) 0.410(16) Uani 1 1 d D
H2A1 H 0.2980 0.0697 -0.1993 0.615 Uiso 1 1 calc R
H2A2 H 0.1934 0.0479 -0.2338 0.615 Uiso 1 1 calc R
H2A3 H 0.2794 0.0690 -0.2680 0.615 Uiso 1 1 calc R
C3 C 0.5281(12) 0.2437(4) 0.0673(7) 0.247(9) Uani 1 1 d D
H3A H 0.4636 0.2437 0.0876 0.370 Uiso 1 1 calc R
H3B H 0.5039 0.2495 0.0266 0.370 Uiso 1 1 calc R
H3C H 0.5816 0.2628 0.0841 0.370 Uiso 1 1 calc R
C3A C 0.3508(17) -0.0114(5) -0.1825(7) 0.337(12) Uani 1 1 d D
H3A1 H 0.3786 0.0008 -0.1458 0.506 Uiso 1 1 calc R
H3A2 H 0.4023 -0.0315 -0.1899 0.506 Uiso 1 1 calc R
H3A3 H 0.2773 -0.0223 -0.1809 0.506 Uiso 1 1 calc R
C4 C 0.6156(18) 0.2007(7) 0.1357(7) 0.45(2) Uani 1 1 d D
H4A H 0.5514 0.2049 0.1555 0.673 Uiso 1 1 calc R
H4B H 0.6746 0.2187 0.1499 0.673 Uiso 1 1 calc R
H4C H 0.6431 0.1749 0.1431 0.673 Uiso 1 1 calc R
C4A C 0.4592(14) 0.0323(5) -0.2406(8) 0.301(10) Uani 1 1 d D
H4A1 H 0.4917 0.0473 -0.2073 0.451 Uiso 1 1 calc R
H4A2 H 0.4530 0.0479 -0.2754 0.451 Uiso 1 1 calc R
H4A3 H 0.5070 0.0105 -0.2447 0.451 Uiso 1 1 calc R
C5 C 0.5047(14) 0.1743(7) 0.0548(14) 0.50(3) Uani 1 1 d D
H5A H 0.4371 0.1772 0.0723 0.747 Uiso 1 1 calc R
H5B H 0.5413 0.1505 0.0676 0.747 Uiso 1 1 calc R
H5C H 0.4851 0.1741 0.0129 0.747 Uiso 1 1 calc R
C5A C 0.2808(16) 0.0010(4) -0.2851(8) 0.78(6) Uani 1 1 d D
C6 C 0.9928(6) 0.2285(2) 0.0288(3) 0.066(2) Uani 1 1 d .
C7 C 1.0979(10) 0.2534(3) 0.0506(6) 0.154(5) Uani 1 1 d D
C8 C 1.0605(11) 0.2891(4) 0.0760(10) 0.372(16) Uani 1 1 d D
H8A H 1.1255 0.3047 0.0900 0.558 Uiso 1 1 calc R
H8B H 1.0210 0.2829 0.1081 0.558 Uiso 1 1 calc R
H8C H 1.0106 0.3030 0.0466 0.558 Uiso 1 1 calc R
C9 C 1.1572(12) 0.2622(6) -0.0035(8) 0.331(15) Uani 1 1 d .
H9A H 1.2226 0.2781 0.0083 0.497 Uiso 1 1 calc R
H9B H 1.1052 0.2754 -0.0328 0.497 Uiso 1 1 calc R
H9C H 1.1804 0.2385 -0.0195 0.497 Uiso 1 1 calc R
C10 C 1.1823(10) 0.2309(4) 0.0922(6) 0.197(6) Uani 1 1 d .
H10A H 1.2466 0.2469 0.1059 0.296 Uiso 1 1 calc R
H10B H 1.2068 0.2089 0.0724 0.296 Uiso 1 1 calc R
H10C H 1.1475 0.2225 0.1249 0.296 Uiso 1 1 calc R
C11 C 1.0479(7) 0.1188(2) -0.0481(4) 0.075(2) Uani 1 1 d .
C12 C 1.1746(9) 0.1101(4) -0.0478(5) 0.160(5) Uani 1 1 d D
C13 C 1.2389(9) 0.1020(5) 0.0100(5) 0.284(11) Uani 1 1 d .
H13A H 1.3165 0.0967 0.0063 0.426 Uiso 1 1 calc R
H13B H 1.2067 0.0801 0.0267 0.426 Uiso 1 1 calc R
H13C H 1.2359 0.1239 0.0350 0.426 Uiso 1 1 calc R
C14 C 1.2210(11) 0.1428(6) -0.0758(9) 0.42(2) Uani 1 1 d D
H14A H 1.3001 0.1385 -0.0772 0.623 Uiso 1 1 calc R
H14B H 1.2123 0.1658 -0.0538 0.623 Uiso 1 1 calc R
H14C H 1.1810 0.1458 -0.1150 0.623 Uiso 1 1 calc R
C15 C 1.1820(13) 0.0794(7) -0.0905(9) 0.395(18) Uani 1 1 d .
H15A H 1.2603 0.0732 -0.0911 0.593 Uiso 1 1 calc R
H15B H 1.1477 0.0879 -0.1287 0.593 Uiso 1 1 calc R
H15C H 1.1429 0.0570 -0.0796 0.593 Uiso 1 1 calc R
C16 C 0.7347(6) 0.08855(18) -0.0339(4) 0.0594(19) Uani 1 1 d .
C17 C 0.6446(7) 0.0576(2) -0.0285(3) 0.080(2) Uani 1 1 d D
C18 C 0.5383(8) 0.0707(3) -0.0569(6) 0.205(6) Uani 1 1 d D
H18A H 0.4818 0.0514 -0.0542 0.307 Uiso 1 1 calc R
H18B H 0.5426 0.0758 -0.0974 0.307 Uiso 1 1 calc R
H18C H 0.5180 0.0939 -0.0384 0.307 Uiso 1 1 calc R
C19 C 0.6404(13) 0.0481(4) 0.0325(4) 0.279(10) Uani 1 1 d D
H19A H 0.5830 0.0290 0.0344 0.418 Uiso 1 1 calc R
H19B H 0.6227 0.0708 0.0530 0.418 Uiso 1 1 calc R
H19C H 0.7128 0.0383 0.0503 0.418 Uiso 1 1 calc R
C20 C 0.6633(10) 0.0213(3) -0.0630(6) 0.196(6) Uani 1 1 d .
H20A H 0.6042 0.0030 -0.0595 0.294 Uiso 1 1 calc R
H20B H 0.7356 0.0102 -0.0477 0.294 Uiso 1 1 calc R
H20C H 0.6617 0.0277 -0.1036 0.294 Uiso 1 1 calc R
C21 C 0.6113(7) 0.1844(2) -0.1527(3) 0.069(2) Uani 1 1 d .
C22 C 0.4929(9) 0.1863(3) -0.1892(5) 0.129(4) Uani 1 1 d D
C23 C 0.4355(9) 0.1470(3) -0.1905(6) 0.190(6) Uani 1 1 d .
H23A H 0.3611 0.1486 -0.2133 0.284 Uiso 1 1 calc R
H23B H 0.4290 0.1393 -0.1512 0.284 Uiso 1 1 calc R
H23C H 0.4801 0.1285 -0.2078 0.284 Uiso 1 1 calc R
C24 C 0.4184(10) 0.2143(4) -0.1653(8) 0.289(12) Uani 1 1 d D
H24A H 0.3447 0.2141 -0.1889 0.434 Uiso 1 1 calc R
H24B H 0.4506 0.2396 -0.1658 0.434 Uiso 1 1 calc R
H24C H 0.4115 0.2074 -0.1257 0.434 Uiso 1 1 calc R
C25 C 0.5086(13) 0.1957(8) -0.2502(7) 0.44(2) Uani 1 1 d .
H25A H 0.4359 0.1968 -0.2747 0.665 Uiso 1 1 calc R
H25B H 0.5543 0.1761 -0.2646 0.665 Uiso 1 1 calc R
H25C H 0.5458 0.2201 -0.2508 0.665 Uiso 1 1 calc R
C26 C 0.9071(6) 0.2144(3) -0.1666(3) 0.076(2) Uani 1 1 d .
C27 C 0.9656(9) 0.2329(3) -0.2146(4) 0.112(3) Uiso 1 1 d D
C28 C 1.0745(8) 0.2180(4) -0.2163(6) 0.246(9) Uani 1 1 d D
H28A H 1.1251 0.2264 -0.1822 0.369 Uiso 1 1 calc R
H28B H 1.1017 0.2270 -0.2509 0.369 Uiso 1 1 calc R
H28C H 1.0712 0.1904 -0.2169 0.369 Uiso 1 1 calc R
C29 C 0.8949(13) 0.2187(6) -0.2729(6) 0.345(14) Uani 1 1 d D
H29A H 0.9271 0.2288 -0.3054 0.518 Uiso 1 1 calc R
H29B H 0.8180 0.2276 -0.2752 0.518 Uiso 1 1 calc R
H29C H 0.8960 0.1911 -0.2740 0.518 Uiso 1 1 calc R
C30 C 0.9381(16) 0.2726(3) -0.2231(7) 0.307(13) Uani 1 1 d D
H30A H 0.9758 0.2871 -0.1904 0.460 Uiso 1 1 calc R
H30B H 0.8575 0.2759 -0.2259 0.460 Uiso 1 1 calc R
H30C H 0.9625 0.2814 -0.2585 0.460 Uiso 1 1 calc R
C31 C 0.9279(7) 0.1015(2) -0.2199(3) 0.083(2) Uani 1 1 d .
H31A H 0.9818 0.1205 -0.2087 0.100 Uiso 1 1 calc R
C32 C 0.9528(7) 0.0747(2) -0.2600(3) 0.081(2) Uani 1 1 d .
H32A H 1.0201 0.0755 -0.2758 0.097 Uiso 1 1 calc R
C33 C 0.8707(8) 0.0460(2) -0.2757(3) 0.083(2) Uani 1 1 d .
C34 C 0.7702(7) 0.0470(2) -0.2516(3) 0.085(2) Uani 1 1 d .
H34A H 0.7134 0.0288 -0.2614 0.102 Uiso 1 1 calc R
C35 C 0.7590(7) 0.0766(2) -0.2122(3) 0.078(2) Uani 1 1 d .
H35A H 0.6916 0.0774 -0.1965 0.094 Uiso 1 1 calc R
C36 C 0.8236(6) -0.01220(18) -0.3295(3) 0.071(2) Uani 1 1 d .
H36A H 0.7632 -0.0042 -0.3602 0.086 Uiso 1 1 calc R
H36B H 0.7904 -0.0212 -0.2961 0.086 Uiso 1 1 calc R
C37 C 0.8989(6) -0.04439(18) -0.3520(3) 0.0610(19) Uani 1 1 d .
C38 C 0.9832(6) -0.05996(19) -0.3012(3) 0.070(2) Uani 1 1 d .
H38A H 1.0359 -0.0776 -0.3154 0.084 Uiso 1 1 calc R
H38B H 1.0262 -0.0391 -0.2805 0.084 Uiso 1 1 calc R
C39 C 0.9718(8) -0.0952(2) -0.2133(3) 0.086(2) Uani 1 1 d .
C40 C 0.9002(8) -0.1133(3) -0.1783(4) 0.116(3) Uani 1 1 d .
H40A H 0.8220 -0.1141 -0.1898 0.139 Uiso 1 1 calc R
C41 C 0.9514(8) -0.1298(2) -0.1258(4) 0.103(3) Uani 1 1 d .
H41A H 0.9048 -0.1419 -0.1025 0.124 Uiso 1 1 calc R
C42 C 1.1239(7) -0.1126(2) -0.1399(3) 0.080(2) Uani 1 1 d .
H42A H 1.2019 -0.1129 -0.1274 0.096 Uiso 1 1 calc R
C43 C 1.0861(7) -0.0937(2) -0.1942(3) 0.082(2) Uani 1 1 d .
H43A H 1.1358 -0.0811 -0.2152 0.098 Uiso 1 1 calc R
C44 C 0.8137(6) -0.07500(18) -0.3780(3) 0.072(2) Uani 1 1 d .
H44A H 0.7724 -0.0851 -0.3483 0.086 Uiso 1 1 calc R
H44B H 0.7599 -0.0644 -0.4098 0.086 Uiso 1 1 calc R
C45 C 0.8338(8) -0.1412(2) -0.4082(3) 0.074(2) Uani 1 1 d .
C46 C 0.7292(7) -0.1501(2) -0.4042(3) 0.079(2) Uani 1 1 d .
H46A H 0.6773 -0.1317 -0.3958 0.094 Uiso 1 1 calc R
C47 C 0.6989(6) -0.1886(2) -0.4133(3) 0.073(2) Uani 1 1 d .
H47A H 0.6245 -0.1953 -0.4102 0.088 Uiso 1 1 calc R
C48 C 0.8725(8) -0.2054(2) -0.4288(3) 0.091(3) Uani 1 1 d .
H48A H 0.9231 -0.2246 -0.4359 0.110 Uiso 1 1 calc R
C49 C 0.9132(7) -0.1682(2) -0.4224(3) 0.089(2) Uani 1 1 d .
H49A H 0.9870 -0.1615 -0.4270 0.107 Uiso 1 1 calc R
C50 C 0.9709(7) -0.02942(19) -0.3952(3) 0.080(2) Uani 1 1 d .
H50A H 1.0262 -0.0116 -0.3750 0.096 Uiso 1 1 calc R
H50B H 1.0125 -0.0508 -0.4087 0.096 Uiso 1 1 calc R
C51 C 0.8576(9) -0.0300(3) -0.4925(5) 0.140(4) Uani 1 1 d .
H52A H 0.8650 -0.0566 -0.4926 0.168 Uiso 1 1 calc R
C52 C 0.7946(10) -0.0117(4) -0.5404(5) 0.143(4) Uani 1 1 d .
H53 H 0.7594 -0.0259 -0.5723 0.172 Uiso 1 1 calc R
C53 C 0.7850(12) 0.0289(5) -0.5396(6) 0.166(5) Uani 1 1 d .
C54 C 0.8412(10) 0.0509(4) -0.4918(5) 0.157(5) Uani 1 1 d .
H54 H 0.8380 0.0776 -0.4915 0.189 Uiso 1 1 calc R
C55 C 0.9005(9) 0.0304(3) -0.4461(4) 0.122(3) Uani 1 1 d .
H55A H 0.9374 0.0438 -0.4137 0.147 Uiso 1 1 calc R
N1 N 0.8317(6) 0.10265(16) -0.1955(2) 0.0652(16) Uani 1 1 d .
N2 N 1.0633(5) -0.12922(16) -0.1067(2) 0.0648(16) Uani 1 1 d .
N3 N 0.7654(5) -0.21588(15) -0.4256(2) 0.0618(15) Uani 1 1 d .
N4 N 0.9075(6) -0.0099(2) -0.4466(3) 0.089(2) Uani 1 1 d .
O1 O 0.7514(4) 0.17556(14) 0.05906(18) 0.0678(13) Uani 1 1 d .
O1A O 0.1961(16) 0.0111(7) -0.3096(7) 0.90(5) Uani 1 1 d D
O1M O 0.8284(3) 0.17240(10) -0.05410(15) 0.0447(10) Uani 1 1 d .
O2 O 0.6905(4) 0.22405(13) 0.0016(2) 0.0690(13) Uani 1 1 d .
O2A O 0.3184(13) -0.0293(6) -0.3035(8) 0.59(2) Uani 1 1 d D
O3 O 0.9851(4) 0.19653(14) 0.0476(2) 0.0825(16) Uani 1 1 d .
O4 O 0.9234(4) 0.24500(12) -0.0102(2) 0.0760(14) Uani 1 1 d .
O5 O 1.0195(4) 0.12538(14) 0.0003(2) 0.0778(15) Uani 1 1 d .
O6 O 0.9862(4) 0.11908(14) -0.0962(2) 0.0786(15) Uani 1 1 d .
O7 O 0.7831(4) 0.10428(12) 0.0112(2) 0.0661(13) Uani 1 1 d .
O8 O 0.7512(4) 0.09513(12) -0.0857(2) 0.0709(14) Uani 1 1 d .
O9 O 0.6425(4) 0.21286(14) -0.1212(2) 0.0740(14) Uani 1 1 d .
O10 O 0.6694(4) 0.15569(15) -0.1593(2) 0.0780(15) Uani 1 1 d .
O11 O 0.8722(4) 0.23543(12) -0.1319(2) 0.0752(15) Uani 1 1 d .
O12 O 0.8986(4) 0.17933(14) -0.16986(19) 0.0820(16) Uani 1 1 d .
O13 O 0.9029(4) 0.01915(13) -0.3128(2) 0.0829(15) Uani 1 1 d .
O14 O 0.9185(4) -0.07924(16) -0.2636(2) 0.0972(17) Uani 1 1 d .
O15 O 0.8812(5) -0.10449(14) -0.3993(2) 0.0923(16) Uani 1 1 d .
O16 O 0.7283(9) 0.0486(3) -0.5849(4) 0.223(5) Uani 1 1 d .
Fe1 Fe 0.87850(8) 0.15224(2) 0.02148(4) 0.0487(3) Uani 1 1 d .
Fe2 Fe 0.78658(8) 0.22388(2) -0.06430(4) 0.0514(3) Uani 1 1 d .
Ni1 Ni 0.82668(8) 0.14003(2) -0.12119(4) 0.0642(3) Uani 1 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'
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'
Ni Ni 0.3393 1.1124 '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_3
O2 C1 O1 125.9(6) .
O2 C1 C2 116.7(8) .
O1 C1 C2 117.4(7) .
C5A C1A C2A 97.3(11) .
C5A C1A C4A 111.7(12) .
C2A C1A C4A 104.3(15) .
C5A C1A C3A 108.5(13) .
C2A C1A C3A 123.8(16) .
C4A C1A C3A 110.5(14) .
C3 C2 C5 114.4(15) .
C3 C2 C4 104.6(13) .
C5 C2 C4 104.4(15) .
C3 C2 C1 115.3(9) .
C5 C2 C1 108.0(10) .
C4 C2 C1 109.4(11) .
O1A C5A O2A 115.6(17) .
O1A C5A C1A 125.5(14) .
O2A C5A C1A 118.7(18) .
O3 C6 O4 126.8(7) .
O3 C6 C7 120.3(8) .
O4 C6 C7 112.9(8) .
C8 C7 C10 113.5(13) .
C8 C7 C6 108.9(10) .
C10 C7 C6 110.4(9) .
C8 C7 C9 110.9(13) .
C10 C7 C9 105.9(12) .
C6 C7 C9 107.2(10) .
O6 C11 O5 127.0(8) .
O6 C11 C12 117.1(8) .
O5 C11 C12 115.8(8) .
C14 C12 C13 111.9(14) .
C14 C12 C15 101.8(13) .
C13 C12 C15 113.4(13) .
C14 C12 C11 106.4(10) .
C13 C12 C11 114.8(8) .
C15 C12 C11 107.5(11) .
O7 C16 O8 126.6(6) .
O7 C16 C17 118.8(7) .
O8 C16 C17 114.6(7) .
C18 C17 C19 111.2(10) .
C18 C17 C20 102.5(9) .
C19 C17 C20 110.3(9) .
C18 C17 C16 109.0(7) .
C19 C17 C16 111.5(7) .
C20 C17 C16 112.1(7) .
O10 C21 O9 126.0(8) .
O10 C21 C22 116.9(8) .
O9 C21 C22 116.9(8) .
C24 C22 C25 112.3(13) .
C24 C22 C23 107.6(11) .
C25 C22 C23 107.4(13) .
C24 C22 C21 112.2(10) .
C25 C22 C21 107.0(9) .
C23 C22 C21 110.2(9) .
O11 C26 O12 127.7(6) .
O11 C26 C27 117.8(8) .
O12 C26 C27 114.4(7) .
C28 C27 C30 123.3(11) .
C28 C27 C26 112.9(8) .
C30 C27 C26 112.5(8) .
C28 C27 C29 103.9(11) .
C30 C27 C29 96.1(11) .
C26 C27 C29 104.2(8) .
N1 C31 C32 125.7(7) .
C31 C32 C33 116.1(7) .
O13 C33 C34 127.6(8) .
O13 C33 C32 113.4(8) .
C34 C33 C32 119.0(7) .
C35 C34 C33 116.9(7) .
N1 C35 C34 126.5(7) .
O13 C36 C37 103.8(5) .
C50 C37 C38 104.9(6) .
C50 C37 C44 113.2(5) .
C38 C37 C44 112.1(5) .
C50 C37 C36 112.7(5) .
C38 C37 C36 109.9(5) .
C44 C37 C36 104.3(6) .
O14 C38 C37 106.4(6) .
O14 C39 C43 125.1(8) .
O14 C39 C40 115.3(8) .
C43 C39 C40 119.5(8) .
C41 C40 C39 117.3(8) .
N2 C41 C40 124.1(7) .
N2 C42 C43 127.4(8) .
C39 C43 C42 115.6(7) .
O15 C44 C37 104.9(6) .
C46 C45 O15 125.1(8) .
C46 C45 C49 123.1(7) .
O15 C45 C49 111.8(8) .
C45 C46 C47 116.4(7) .
N3 C47 C46 125.7(7) .
N3 C48 C49 124.7(7) .
C48 C49 C45 114.3(7) .
N4 C50 C37 114.7(6) .
N4 C51 C52 120.9(11) .
C51 C52 C53 118.7(12) .
O16 C53 C52 122.0(12) .
O16 C53 C54 116.9(15) .
C52 C53 C54 121.0(13) .
C55 C54 C53 116.3(13) .
C54 C55 N4 122.3(10) .
C35 N1 C31 115.7(6) .
C35 N1 Ni1 124.7(5) .
C31 N1 Ni1 118.5(5) .
C42 N2 C41 116.0(6) .
C42 N2 Fe1 126.2(6) 3_755
C41 N2 Fe1 117.6(5) 3_755
C47 N3 C48 115.7(6) .
C47 N3 Fe2 123.5(5) 2_644
C48 N3 Fe2 120.7(5) 2_644
C51 N4 C55 120.7(8) .
C51 N4 C50 120.8(8) .
C55 N4 C50 118.5(7) .
C1 O1 Fe1 130.7(4) .
Fe2 O1M Fe1 120.89(18) .
Fe2 O1M Ni1 119.59(18) .
Fe1 O1M Ni1 119.47(18) .
C1 O2 Fe2 132.7(4) .
C6 O3 Fe1 132.4(5) .
C6 O4 Fe2 130.6(5) .
C11 O5 Fe1 130.4(5) .
C11 O6 Ni1 131.3(5) .
C16 O7 Fe1 130.4(4) .
C16 O8 Ni1 131.5(4) .
C21 O9 Fe2 132.2(5) .
C21 O10 Ni1 131.6(5) .
C26 O11 Fe2 131.0(5) .
C26 O12 Ni1 132.1(4) .
C33 O13 C36 116.5(6) .
C39 O14 C38 119.4(6) .
C45 O15 C44 117.8(6) .
O1M Fe1 O7 96.05(17) .
O1M Fe1 O1 95.48(17) .
O7 Fe1 O1 86.31(19) .
O1M Fe1 O3 95.03(17) .
O7 Fe1 O3 168.92(19) .
O1 Fe1 O3 92.6(2) .
O1M Fe1 O5 95.93(17) .
O7 Fe1 O5 93.7(2) .
O1 Fe1 O5 168.53(18) .
O3 Fe1 O5 85.3(2) .
O1M Fe1 N2 179.4(2) 3_755
O7 Fe1 N2 84.1(2) 3_755
O1 Fe1 N2 85.1(2) 3_755
O3 Fe1 N2 84.9(2) 3_755
O5 Fe1 N2 83.5(2) 3_755
O1M Fe2 O11 97.49(16) .
O1M Fe2 O9 94.81(17) .
O11 Fe2 O9 90.9(2) .
O1M Fe2 O4 95.45(18) .
O11 Fe2 O4 87.2(2) .
O9 Fe2 O4 169.71(19) .
O1M Fe2 O2 94.52(17) .
O11 Fe2 O2 168.00(18) .
O9 Fe2 O2 88.1(2) .
O4 Fe2 O2 91.7(2) .
O1M Fe2 N3 178.43(19) 2_654
O11 Fe2 N3 84.08(19) 2_654
O9 Fe2 N3 85.1(2) 2_654
O4 Fe2 N3 84.7(2) 2_654
O2 Fe2 N3 83.9(2) 2_654
O1M Ni1 O10 95.04(18) .
O1M Ni1 O8 94.40(17) .
O10 Ni1 O8 86.7(2) .
O1M Ni1 O6 95.03(18) .
O10 Ni1 O6 169.9(2) .
O8 Ni1 O6 93.6(2) .
O1M Ni1 O12 95.64(17) .
O10 Ni1 O12 91.2(2) .
O8 Ni1 O12 169.89(18) .
O6 Ni1 O12 86.7(2) .
O1M Ni1 N1 177.6(2) .
O10 Ni1 N1 87.4(2) .
O8 Ni1 N1 85.7(2) .
O6 Ni1 N1 82.6(2) .
O12 Ni1 N1 84.3(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.225(7) .
C1 O1 1.242(8) .
C1 C2 1.503(11) .
C1A C5A 1.454(16) .
C1A C2A 1.505(13) .
C1A C4A 1.525(13) .
C1A C3A 1.532(13) .
C2 C3 1.448(11) .
C2 C5 1.454(13) .
C2 C4 1.463(13) .
C5A O1A 1.135(14) .
C5A O2A 1.243(13) .
C6 O3 1.202(8) .
C6 O4 1.262(8) .
C6 C7 1.540(11) .
C7 C8 1.472(13) .
C7 C10 1.499(13) .
C7 C9 1.556(18) .
C11 O6 1.234(8) .
C11 O5 1.237(8) .
C11 C12 1.539(11) .
C12 C14 1.459(14) .
C12 C13 1.460(12) .
C12 C15 1.464(16) .
C16 O7 1.237(8) .
C16 O8 1.262(7) .
C16 C17 1.538(9) .
C17 C18 1.410(10) .
C17 C19 1.452(9) .
C17 C20 1.529(11) .
C21 O10 1.237(8) .
C21 O9 1.248(8) .
C21 C22 1.530(11) .
C22 C24 1.479(12) .
C22 C25 1.483(16) .
C22 C23 1.525(12) .
C26 O11 1.202(8) .
C26 O12 1.226(8) .
C26 C27 1.537(11) .
C27 C28 1.403(10) .
C27 C30 1.423(10) .
C27 C29 1.553(14) .
C31 N1 1.353(8) .
C31 C32 1.376(8) .
C32 C33 1.405(10) .
C33 O13 1.360(8) .
C33 C34 1.396(10) .
C34 C35 1.392(9) .
C35 N1 1.272(8) .
C36 O13 1.455(7) .
C36 C37 1.572(9) .
C37 C50 1.503(8) .
C37 C38 1.522(8) .
C37 C44 1.528(8) .
C38 O14 1.415(7) .
C39 O14 1.353(8) .
C39 C43 1.366(10) .
C39 C40 1.409(10) .
C40 C41 1.393(10) .
C41 N2 1.339(9) .
C42 N2 1.269(8) .
C42 C43 1.425(9) .
C44 O15 1.435(7) .
C45 C46 1.301(9) .
C45 O15 1.398(8) .
C45 C49 1.405(10) .
C46 C47 1.393(9) .
C47 N3 1.296(8) .
C48 N3 1.339(8) .
C48 C49 1.383(9) .
C50 N4 1.471(9) .
C51 N4 1.330(10) .
C51 C52 1.390(13) .
C52 C53 1.417(15) .
C53 O16 1.341(14) .
C53 C54 1.421(14) .
C54 C55 1.374(11) .
C55 N4 1.404(10) .
N1 Ni1 2.159(5) .
N2 Fe1 2.138(5) 3_755
N3 Fe2 2.185(5) 2_644
O1 Fe1 2.027(4) .
O1M Fe2 1.863(4) .
O1M Fe1 1.889(4) .
O1M Ni1 1.911(4) .
O2 Fe2 2.038(4) .
O3 Fe1 2.027(5) .
O4 Fe2 2.033(5) .
O5 Fe1 2.046(5) .
O6 Ni1 2.034(5) .
O7 Fe1 2.011(5) .
O8 Ni1 2.034(4) .
O9 Fe2 2.032(5) .
O10 Ni1 2.019(5) .
O11 Fe2 2.031(4) .
O12 Ni1 2.039(5) .
Fe1 N2 2.138(5) 3_755
Fe2 N3 2.185(5) 2_654
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
_platon_squeeze_void_content
1 -0.143 -0.030 -0.072 3743 1334 ' '
