#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025149.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_7025149
loop_
_publ_author_name
'Shiga, Takuya'
'Newton, Graham N.'
'Mathieson, Jennifer S.'
'Tetsuka, Tamaki'
'Nihei, Masayuki'
'Cronin, Leroy'
'Oshio, Hiroki'
_publ_section_title
;
 Ferromagnetically coupled chiral cyanide-bridged {Ni6Fe4} cages
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4730
_journal_paper_doi               10.1039/b925399h
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C192 H168 Fe4 N48 Ni6, C8 H20 N, F6 P, 31 (C H4 O), 10 (H2 O)'
_chemical_formula_sum            'C231 H332 F6 Fe4 N49 Ni6 O41 P'
_chemical_formula_weight         5164.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.567(5)
_cell_length_b                   19.567(5)
_cell_length_c                   35.123(13)
_cell_measurement_temperature    200(2)
_cell_volume                     11646(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_sigmaI/netI    0.2183
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47213
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             5418
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1537
_refine_ls_number_reflns         22157
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                10659
_reflns_number_total             22157
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b925399h.txt
_cod_data_source_block           2R
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7025149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_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
Ni2 Ni 0.91763(8) 0.54977(8) 0.15151(4) 0.0406(4) Uani 1 1 d . . .
Fe2 Fe 0.6667 0.3333 0.20883(7) 0.0324(6) Uani 1 3 d S . .
Ni1 Ni 0.88307(10) 0.29865(10) -0.03657(4) 0.0647(5) Uani 1 1 d . . .
Fe1 Fe 0.93897(10) 0.56755(10) 0.00792(5) 0.0541(5) Uani 1 1 d . . .
C1 C 1.1532(7) 0.4241(7) -0.0201(3) 0.121(8) Uani 1 1 d G . .
H1 H 1.1528 0.4579 -0.0008 0.145 Uiso 1 1 calc R . .
C2 C 1.2037(6) 0.3936(9) -0.0171(3) 0.109(7) Uani 1 1 d G . .
H2 H 1.2378 0.4066 0.0042 0.130 Uiso 1 1 calc R . .
C3 C 1.2044(8) 0.3442(9) -0.0454(4) 0.186(12) Uani 1 1 d G . .
H3 H 1.2389 0.3234 -0.0433 0.223 Uiso 1 1 calc R . .
C4 C 1.1545(9) 0.3253(9) -0.0766(3) 0.159(11) Uani 1 1 d G . .
H4 H 1.1549 0.2915 -0.0959 0.191 Uiso 1 1 calc R . .
C5 C 1.1040(7) 0.3558(8) -0.0796(3) 0.134(8) Uani 1 1 d G . .
H5 H 1.0699 0.3428 -0.1009 0.160 Uiso 1 1 calc R . .
C6 C 1.1034(6) 0.4052(7) -0.0513(3) 0.089(5) Uani 1 1 d G . .
C7 C 1.0538(9) 0.4439(10) -0.0592(5) 0.081(4) Uani 1 1 d . . .
H7 H 1.0480 0.4641 -0.0339 0.098 Uiso 1 1 calc R . .
C8 C 1.0966(10) 0.5149(11) -0.0835(6) 0.123(7) Uani 1 1 d . . .
H8A H 1.0635 0.5387 -0.0877 0.184 Uiso 1 1 calc R . .
H8B H 1.1090 0.4998 -0.1081 0.184 Uiso 1 1 calc R . .
H8C H 1.1457 0.5531 -0.0709 0.184 Uiso 1 1 calc R . .
C9 C 0.9486(11) 0.3922(12) -0.1047(7) 0.112(7) Uani 1 1 d . . .
H9 H 0.9838 0.4297 -0.1226 0.135 Uiso 1 1 calc R . .
N2 N 0.8206(6) 0.2906(6) -0.0857(2) 0.087(4) Uani 1 1 d G . .
C10 C 0.8670(6) 0.3410(6) -0.1146(3) 0.110(7) Uani 1 1 d G . .
C11 C 0.8339(9) 0.3384(8) -0.1499(3) 0.127(8) Uani 1 1 d G . .
H11 H 0.8656 0.3728 -0.1697 0.152 Uiso 1 1 calc R . .
C12 C 0.7544(10) 0.2855(9) -0.1564(3) 0.129(8) Uani 1 1 d G . .
H12 H 0.7318 0.2837 -0.1806 0.154 Uiso 1 1 calc R . .
C13 C 0.7080(6) 0.2351(8) -0.1275(4) 0.132(7) Uani 1 1 d G . .
H13 H 0.6537 0.1989 -0.1319 0.158 Uiso 1 1 calc R . .
C14 C 0.7411(6) 0.2377(6) -0.0921(3) 0.102(6) Uani 1 1 d G . .
H14 H 0.7094 0.2032 -0.0723 0.123 Uiso 1 1 calc R . .
C20 C 0.8931(18) 0.1571(13) -0.1128(7) 0.235(13) Uani 1 1 d GU . .
C15 C 0.8554(12) 0.1666(16) -0.1442(10) 0.311(19) Uani 1 1 d GU . .
H15 H 0.8033 0.1580 -0.1418 0.373 Uiso 1 1 calc R . .
C16 C 0.894(2) 0.1889(16) -0.1791(8) 0.334(19) Uani 1 1 d GU . .
H16 H 0.8681 0.1954 -0.2005 0.401 Uiso 1 1 calc R . .
C17 C 0.970(2) 0.2015(15) -0.1826(6) 0.303(16) Uani 1 1 d GU . .
H17 H 0.9965 0.2167 -0.2065 0.364 Uiso 1 1 calc R . .
C18 C 1.0078(11) 0.1920(15) -0.1512(10) 0.318(17) Uani 1 1 d GU . .
H18 H 1.0599 0.2006 -0.1537 0.382 Uiso 1 1 calc R . .
C19 C 0.9693(18) 0.1697(13) -0.1163(7) 0.240(13) Uani 1 1 d GU . .
H19 H 0.9951 0.1632 -0.0949 0.288 Uiso 1 1 calc R . .
C21 C 0.8506(14) 0.1351(16) -0.0773(6) 0.139(8) Uani 1 1 d . . .
H21 H 0.7988 0.1321 -0.0817 0.166 Uiso 1 1 calc R . .
C22 C 0.8340(14) 0.0526(12) -0.0689(5) 0.147(9) Uani 1 1 d . . .
H22A H 0.8129 0.0377 -0.0430 0.220 Uiso 1 1 calc R . .
H22B H 0.8829 0.0507 -0.0710 0.220 Uiso 1 1 calc R . .
H22C H 0.7953 0.0158 -0.0871 0.220 Uiso 1 1 calc R . .
C23 C 0.9427(14) 0.1959(11) -0.0279(6) 0.135(8) Uani 1 1 d . . .
H23 H 0.9556 0.1560 -0.0328 0.162 Uiso 1 1 calc R . .
C24 C 0.9786(10) 0.2476(11) 0.0070(5) 0.100(6) Uani 1 1 d . . .
C25 C 1.0282(9) 0.2424(10) 0.0305(4) 0.096(6) Uani 1 1 d . . .
H25 H 1.0457 0.2056 0.0265 0.116 Uiso 1 1 calc R . .
C26 C 1.0536(10) 0.2925(13) 0.0612(5) 0.105(6) Uani 1 1 d . . .
H26 H 1.0848 0.2869 0.0803 0.126 Uiso 1 1 calc R . .
C27 C 1.0340(8) 0.3513(10) 0.0646(4) 0.081(4) Uani 1 1 d . . .
H27 H 1.0510 0.3864 0.0857 0.097 Uiso 1 1 calc R . .
C28 C 0.9894(8) 0.3562(8) 0.0364(4) 0.061(3) Uani 1 1 d . . .
H28 H 0.9800 0.3994 0.0369 0.074 Uiso 1 1 calc R . .
C29 C 1.0010(6) 0.4678(4) 0.2509(2) 0.070(4) Uani 1 1 d G . .
H29 H 0.9540 0.4179 0.2522 0.084 Uiso 1 1 calc R . .
C30 C 1.0741(7) 0.4725(6) 0.2532(2) 0.072(4) Uani 1 1 d G . .
H30 H 1.0772 0.4258 0.2560 0.087 Uiso 1 1 calc R . .
C31 C 1.1429(5) 0.5455(7) 0.2513(2) 0.072(4) Uani 1 1 d G . .
H31 H 1.1928 0.5487 0.2528 0.086 Uiso 1 1 calc R . .
C32 C 1.1384(4) 0.6138(5) 0.2472(2) 0.079(5) Uani 1 1 d G . .
H32 H 1.1854 0.6637 0.2459 0.095 Uiso 1 1 calc R . .
C33 C 1.0653(5) 0.6091(4) 0.2449(2) 0.056(3) Uani 1 1 d G . .
H33 H 1.0623 0.6558 0.2421 0.067 Uiso 1 1 calc R . .
C34 C 0.9966(4) 0.5361(6) 0.2468(2) 0.056(3) Uani 1 1 d G . .
C35 C 0.9173(7) 0.5247(8) 0.2421(3) 0.060(4) Uani 1 1 d . . .
H35 H 0.8817 0.4681 0.2351 0.072 Uiso 1 1 calc R . .
C36 C 0.8879(8) 0.5386(8) 0.2812(3) 0.070(4) Uani 1 1 d . . .
H36A H 0.8355 0.5327 0.2781 0.106 Uiso 1 1 calc R . .
H36B H 0.9248 0.5919 0.2904 0.106 Uiso 1 1 calc R . .
H36C H 0.8850 0.4998 0.2998 0.106 Uiso 1 1 calc R . .
C37 C 0.8993(6) 0.6306(7) 0.2152(3) 0.047(3) Uani 1 1 d . . .
H37 H 0.8938 0.6451 0.2403 0.056 Uiso 1 1 calc R . .
C38 C 0.8909(7) 0.6721(8) 0.1815(5) 0.064(4) Uani 1 1 d . . .
C39 C 0.8764(6) 0.7341(8) 0.1861(5) 0.082(5) Uani 1 1 d . . .
H39 H 0.8730 0.7529 0.2105 0.098 Uiso 1 1 calc R . .
C40 C 0.8671(9) 0.7683(9) 0.1518(6) 0.096(6) Uani 1 1 d . . .
H40 H 0.8599 0.8128 0.1530 0.115 Uiso 1 1 calc R . .
C41 C 0.8685(8) 0.7368(8) 0.1176(4) 0.067(4) Uani 1 1 d . . .
H41 H 0.8612 0.7579 0.0946 0.080 Uiso 1 1 calc R . .
C42 C 0.8807(6) 0.6744(6) 0.1171(4) 0.043(3) Uani 1 1 d . . .
H42 H 0.8804 0.6522 0.0930 0.052 Uiso 1 1 calc R . .
C43 C 1.1523(5) 0.7639(5) 0.1865(3) 0.063(4) Uani 1 1 d G . .
H43 H 1.1695 0.7264 0.1872 0.075 Uiso 1 1 calc R . .
C44 C 1.1763(6) 0.8214(6) 0.2146(2) 0.110(6) Uani 1 1 d G . .
H44 H 1.2100 0.8231 0.2345 0.132 Uiso 1 1 calc R . .
C45 C 1.1510(7) 0.8763(5) 0.2136(3) 0.116(7) Uani 1 1 d G . .
H45 H 1.1675 0.9156 0.2328 0.139 Uiso 1 1 calc R . .
C46 C 1.1018(6) 0.8738(5) 0.1845(4) 0.084(5) Uani 1 1 d G . .
H46 H 1.0845 0.9113 0.1838 0.101 Uiso 1 1 calc R . .
C47 C 1.0777(5) 0.8163(6) 0.1564(3) 0.083(5) Uani 1 1 d G . .
H47 H 1.0440 0.8146 0.1364 0.099 Uiso 1 1 calc R . .
C48 C 1.1030(5) 0.7614(4) 0.1574(2) 0.055(3) Uani 1 1 d G . .
C49 C 1.0814(7) 0.7009(7) 0.1249(4) 0.053(3) Uani 1 1 d . . .
H49 H 1.0422 0.7064 0.1088 0.064 Uiso 1 1 calc R . .
C50 C 1.1511(10) 0.7245(9) 0.0997(4) 0.092(5) Uani 1 1 d . . .
H50A H 1.1360 0.6874 0.0784 0.137 Uiso 1 1 calc R . .
H50B H 1.1933 0.7236 0.1143 0.137 Uiso 1 1 calc R . .
H50C H 1.1697 0.7778 0.0899 0.137 Uiso 1 1 calc R . .
C51 C 1.0754(6) 0.5839(6) 0.1427(3) 0.043(3) Uani 1 1 d . . .
H51 H 1.1299 0.6095 0.1365 0.051 Uiso 1 1 calc R . .
C52 C 1.0352(7) 0.5011(6) 0.1542(3) 0.039(3) Uani 1 1 d . . .
C53 C 1.0702(7) 0.4548(7) 0.1578(3) 0.046(3) Uani 1 1 d . . .
H53 H 1.1257 0.4783 0.1547 0.055 Uiso 1 1 calc R . .
C54 C 1.0282(9) 0.3791(8) 0.1654(3) 0.057(3) Uani 1 1 d . . .
H54 H 1.0535 0.3488 0.1686 0.069 Uiso 1 1 calc R . .
C55 C 0.9487(10) 0.3442(8) 0.1685(3) 0.068(4) Uani 1 1 d . . .
H55 H 0.9171 0.2889 0.1724 0.082 Uiso 1 1 calc R . .
C56 C 0.9140(8) 0.3928(7) 0.1660(3) 0.053(3) Uani 1 1 d . . .
H56 H 0.8588 0.3701 0.1699 0.063 Uiso 1 1 calc R . .
C57 C 0.9599(8) 0.5886(7) -0.0463(4) 0.063(4) Uani 1 1 d . . .
C58 C 0.8962(7) 0.4584(8) -0.0064(3) 0.048(3) Uani 1 1 d . . .
C59 C 0.8424(8) 0.5637(8) -0.0020(3) 0.059(4) Uani 1 1 d . . .
C60 C 0.9793(9) 0.6746(9) 0.0219(4) 0.072(4) Uani 1 1 d . . .
C61 C 0.9182(6) 0.5455(6) 0.0616(4) 0.040(3) Uani 1 1 d . . .
C62 C 1.0353(9) 0.5720(8) 0.0156(3) 0.061(4) Uani 1 1 d . . .
C63 C 0.7514(7) 0.4167(7) 0.1787(3) 0.039(3) Uani 1 1 d . . .
C64 C 0.7488(6) 0.3282(6) 0.2404(3) 0.042(3) Uani 1 1 d . . .
N1 N 0.9743(7) 0.3868(8) -0.0707(3) 0.075(4) Uani 1 1 d . . .
N3 N 0.8972(9) 0.2027(9) -0.0505(3) 0.098(5) Uani 1 1 d . . .
N4 N 0.9568(6) 0.3025(7) 0.0070(3) 0.067(3) Uani 1 1 d . . .
N5 N 0.9143(5) 0.5747(6) 0.2093(3) 0.051(3) Uani 1 1 d . . .
N6 N 0.8934(5) 0.6413(5) 0.1482(3) 0.050(3) Uani 1 1 d . . .
N7 N 1.0388(5) 0.6225(5) 0.1407(2) 0.038(2) Uani 1 1 d . . .
N8 N 0.9567(6) 0.4689(5) 0.1582(2) 0.036(2) Uani 1 1 d . . .
N9 N 0.9729(7) 0.6056(7) -0.0789(4) 0.081(4) Uani 1 1 d . . .
N10 N 0.8798(6) 0.3944(6) -0.0170(3) 0.053(3) Uani 1 1 d . . .
N11 N 0.7869(7) 0.5667(6) -0.0093(3) 0.071(3) Uani 1 1 d . . .
N12 N 1.0074(7) 0.7399(7) 0.0333(3) 0.078(4) Uani 1 1 d . . .
N13 N 0.9083(5) 0.5331(5) 0.0926(3) 0.043(2) Uani 1 1 d . . .
N14 N 1.0969(8) 0.5757(7) 0.0226(3) 0.082(4) Uani 1 1 d . . .
N15 N 0.8043(6) 0.4657(5) 0.1633(2) 0.039(2) Uani 1 1 d . . .
N16 N 0.7940(6) 0.3214(6) 0.2583(3) 0.069(3) Uani 1 1 d . . .
Ni4 Ni 0.21679(8) 0.25090(8) 0.42701(4) 0.0399(4) Uani 1 1 d . . .
Fe4 Fe 0.0000 0.0000 0.36942(7) 0.0338(6) Uani 1 3 d S . .
Ni3 Ni -0.03449(11) 0.21701(10) 0.61493(4) 0.0663(5) Uani 1 1 d . . .
Fe3 Fe 0.23401(10) 0.27173(10) 0.57068(5) 0.0542(5) Uani 1 1 d . . .
C70 C -0.1756(15) 0.2713(14) 0.6922(6) 0.254(13) Uani 1 1 d GDU . .
C69 C -0.2317(16) 0.2950(19) 0.6904(8) 0.50(3) Uani 1 1 d GDU . .
H69 H -0.2704 0.2752 0.6708 0.598 Uiso 1 1 calc R . .
C68 C -0.231(2) 0.348(2) 0.7172(11) 0.58(3) Uani 1 1 d GDU . .
H68 H -0.2695 0.3637 0.7159 0.694 Uiso 1 1 calc R . .
C67 C -0.175(3) 0.3764(17) 0.7458(9) 0.57(3) Uani 1 1 d GU . .
H67 H -0.1742 0.4123 0.7641 0.683 Uiso 1 1 calc R . .
C66 C -0.118(2) 0.3528(18) 0.7477(8) 0.49(3) Uani 1 1 d GU . .
H66 H -0.0797 0.3725 0.7672 0.593 Uiso 1 1 calc R . .
C65 C -0.1189(15) 0.3002(18) 0.7209(9) 0.35(2) Uani 1 1 d GU . .
H65 H -0.0806 0.2841 0.7221 0.417 Uiso 1 1 calc R . .
C71 C -0.1775(16) 0.2093(18) 0.6662(8) 0.34(3) Uani 1 1 d D . .
H71 H -0.1672 0.1714 0.6806 0.407 Uiso 1 1 calc R . .
C72 C -0.261(2) 0.1671(11) 0.6490(6) 0.25(2) Uani 1 1 d . . .
H72A H -0.2690 0.1216 0.6340 0.380 Uiso 1 1 calc R . .
H72B H -0.2680 0.2038 0.6325 0.380 Uiso 1 1 calc R . .
H72C H -0.3004 0.1492 0.6696 0.380 Uiso 1 1 calc R . .
C73 C -0.1408(14) 0.2827(19) 0.6079(6) 0.186(14) Uani 1 1 d . . .
H73 H -0.1770 0.2999 0.6142 0.223 Uiso 1 1 calc R . .
C74 C -0.0968(15) 0.3063(16) 0.5762(10) 0.188(16) Uani 1 1 d . . .
C75 C -0.0923(10) 0.3596(9) 0.5454(4) 0.089(5) Uani 1 1 d . . .
H75 H -0.1311 0.3751 0.5459 0.106 Uiso 1 1 calc R . .
C76 C -0.0433(15) 0.3871(13) 0.5183(6) 0.139(9) Uani 1 1 d . . .
H76 H -0.0481 0.4198 0.4997 0.167 Uiso 1 1 calc R . .
C77 C 0.0194(11) 0.3698(10) 0.5153(5) 0.097(5) Uani 1 1 d . . .
H77 H 0.0572 0.3902 0.4953 0.116 Uiso 1 1 calc R . .
C78 C 0.0212(8) 0.3227(9) 0.5428(4) 0.069(4) Uani 1 1 d . . .
H78 H 0.0626 0.3107 0.5416 0.083 Uiso 1 1 calc R . .
C79 C 0.0254(16) 0.4418(13) 0.6596(6) 0.159(10) Uani 1 1 d . . .
H79 H 0.0179 0.4178 0.6839 0.191 Uiso 1 1 calc R . .
C80 C -0.0098(15) 0.4866(17) 0.6490(9) 0.181(11) Uani 1 1 d . . .
H80 H -0.0533 0.4793 0.6640 0.217 Uiso 1 1 calc R . .
C81 C 0.011(2) 0.540(2) 0.6194(5) 0.207(17) Uani 1 1 d . . .
H81 H -0.0083 0.5753 0.6159 0.248 Uiso 1 1 calc R . .
C82 C 0.0581(15) 0.5354(10) 0.5987(7) 0.128(8) Uani 1 1 d . . .
H82 H 0.0785 0.5731 0.5787 0.154 Uiso 1 1 calc R . .
C83 C 0.0868(12) 0.4823(10) 0.5998(5) 0.113(6) Uani 1 1 d . . .
H83 H 0.1163 0.4780 0.5795 0.135 Uiso 1 1 calc R . .
C84 C 0.0693(11) 0.4360(11) 0.6329(4) 0.097(5) Uani 1 1 d . . .
C85 C 0.1045(14) 0.3842(11) 0.6391(5) 0.114(7) Uani 1 1 d . . .
H85 H 0.1211 0.3777 0.6130 0.137 Uiso 1 1 calc R . .
C86 C 0.1867(12) 0.4299(12) 0.6627(5) 0.118(6) Uani 1 1 d . . .
H86A H 0.2099 0.3958 0.6649 0.176 Uiso 1 1 calc R . .
H86B H 0.1763 0.4429 0.6882 0.176 Uiso 1 1 calc R . .
H86C H 0.2235 0.4785 0.6493 0.176 Uiso 1 1 calc R . .
C87 C 0.0566(13) 0.2777(13) 0.6833(5) 0.109(7) Uani 1 1 d . . .
H87 H 0.0948 0.3099 0.7017 0.130 Uiso 1 1 calc R . .
C88 C 0.0041(11) 0.1970(12) 0.6917(5) 0.088(5) Uani 1 1 d . . .
C89 C 0.0028(12) 0.1647(15) 0.7276(5) 0.113(7) Uani 1 1 d . . .
H89 H 0.0355 0.1943 0.7483 0.136 Uiso 1 1 calc R . .
C90 C -0.054(2) 0.0814(19) 0.7295(8) 0.171(13) Uani 1 1 d . . .
H90 H -0.0558 0.0554 0.7527 0.205 Uiso 1 1 calc R . .
C91 C -0.1001(14) 0.0400(14) 0.7040(7) 0.136(9) Uani 1 1 d . . .
H91 H -0.1362 -0.0146 0.7076 0.164 Uiso 1 1 calc R . .
C92 C -0.0965(10) 0.0758(11) 0.6720(5) 0.105(6) Uani 1 1 d . . .
H92 H -0.1322 0.0454 0.6524 0.126 Uiso 1 1 calc R . .
C93 C 0.4318(5) 0.4852(5) 0.3925(3) 0.077(4) Uani 1 1 d G . .
H93 H 0.3939 0.5019 0.3922 0.093 Uiso 1 1 calc R . .
C94 C 0.4876(7) 0.5085(6) 0.3636(3) 0.105(7) Uani 1 1 d G . .
H94 H 0.4879 0.5412 0.3436 0.126 Uiso 1 1 calc R . .
C95 C 0.5431(6) 0.4839(6) 0.3640(3) 0.122(8) Uani 1 1 d G . .
H95 H 0.5813 0.4999 0.3443 0.146 Uiso 1 1 calc R . .
C96 C 0.5428(5) 0.4361(6) 0.3934(3) 0.101(6) Uani 1 1 d G . .
H96 H 0.5807 0.4193 0.3937 0.121 Uiso 1 1 calc R . .
C97 C 0.4870(5) 0.4127(5) 0.4222(3) 0.074(4) Uani 1 1 d G . .
H97 H 0.4867 0.3800 0.4423 0.089 Uiso 1 1 calc R . .
C98 C 0.4315(5) 0.4373(5) 0.4218(2) 0.047(3) Uani 1 1 d G . .
C99 C 0.3690(7) 0.4131(7) 0.4541(3) 0.047(3) Uani 1 1 d . . .
H99 H 0.3728 0.3736 0.4707 0.057 Uiso 1 1 calc R . .
C100 C 0.3906(6) 0.4861(8) 0.4779(3) 0.063(4) Uani 1 1 d . . .
H10A H 0.3527 0.4721 0.4989 0.094 Uiso 1 1 calc R . .
H10B H 0.3892 0.5264 0.4620 0.094 Uiso 1 1 calc R . .
H10C H 0.4438 0.5068 0.4884 0.094 Uiso 1 1 calc R . .
C101 C 0.2505(6) 0.4091(6) 0.4356(3) 0.037(3) Uani 1 1 d . . .
H101 H 0.2766 0.4640 0.4411 0.045 Uiso 1 1 calc R . .
C102 C 0.1687(7) 0.3699(7) 0.4254(3) 0.048(3) Uani 1 1 d . . .
C103 C 0.1234(7) 0.4029(8) 0.4210(3) 0.049(3) Uani 1 1 d . . .
H103 H 0.1478 0.4585 0.4239 0.058 Uiso 1 1 calc R . .
C104 C 0.0436(7) 0.3617(8) 0.4127(3) 0.051(3) Uani 1 1 d . . .
H104 H 0.0127 0.3865 0.4102 0.061 Uiso 1 1 calc R . .
C105 C 0.0126(8) 0.2811(9) 0.4083(3) 0.064(4) Uani 1 1 d . . .
H105 H -0.0421 0.2488 0.4031 0.076 Uiso 1 1 calc R . .
C106 C 0.0588(7) 0.2469(7) 0.4114(3) 0.045(3) Uani 1 1 d . . .
H106 H 0.0361 0.1918 0.4072 0.054 Uiso 1 1 calc R . .
C107 C 0.1348(5) 0.3347(5) 0.3290(2) 0.063(4) Uani 1 1 d G . .
H107 H 0.0850 0.2876 0.3278 0.075 Uiso 1 1 calc R . .
C108 C 0.1393(5) 0.4077(7) 0.3260(2) 0.082(5) Uani 1 1 d G . .
H108 H 0.0926 0.4105 0.3229 0.099 Uiso 1 1 calc R . .
C109 C 0.2122(7) 0.4766(5) 0.3278(2) 0.071(4) Uani 1 1 d G . .
H109 H 0.2153 0.5265 0.3258 0.085 Uiso 1 1 calc R . .
C110 C 0.2806(5) 0.4724(5) 0.3324(2) 0.073(4) Uani 1 1 d G . .
H110 H 0.3304 0.5195 0.3336 0.088 Uiso 1 1 calc R . .
C111 C 0.2761(5) 0.3994(6) 0.3353(2) 0.067(4) Uani 1 1 d G . .
H111 H 0.3228 0.3966 0.3385 0.080 Uiso 1 1 calc R . .
C112 C 0.2032(6) 0.3306(4) 0.3336(2) 0.077(4) Uani 1 1 d G . .
C113 C 0.1956(7) 0.2522(7) 0.3377(4) 0.059(4) Uani 1 1 d . . .
H113 H 0.1398 0.2158 0.3456 0.070 Uiso 1 1 calc R . .
C114 C 0.2065(9) 0.2200(8) 0.2978(3) 0.073(4) Uani 1 1 d . . .
H11A H 0.1998 0.1673 0.3012 0.110 Uiso 1 1 calc R . .
H11B H 0.2595 0.2557 0.2878 0.110 Uiso 1 1 calc R . .
H11C H 0.1670 0.2171 0.2797 0.110 Uiso 1 1 calc R . .
C115 C 0.2937(8) 0.2355(7) 0.3634(3) 0.055(4) Uani 1 1 d . . .
H115 H 0.3057 0.2282 0.3380 0.066 Uiso 1 1 calc R . .
C116 C 0.3399(8) 0.2253(7) 0.3962(4) 0.062(4) Uani 1 1 d . . .
C117 C 0.4014(8) 0.2103(7) 0.3942(5) 0.076(5) Uani 1 1 d . . .
H117 H 0.4200 0.2072 0.3697 0.091 Uiso 1 1 calc R . .
C118 C 0.4369(8) 0.1998(8) 0.4247(6) 0.079(5) Uani 1 1 d . . .
H118 H 0.4815 0.1928 0.4231 0.094 Uiso 1 1 calc R . .
C119 C 0.4013(8) 0.2003(8) 0.4581(4) 0.071(4) Uani 1 1 d . . .
H119 H 0.4199 0.1891 0.4809 0.085 Uiso 1 1 calc R . .
C120 C 0.3403(6) 0.2160(6) 0.4608(4) 0.051(3) Uani 1 1 d . . .
H120 H 0.3212 0.2194 0.4852 0.061 Uiso 1 1 calc R . .
C121 C 0.2313(8) 0.1747(9) 0.5802(3) 0.063(4) Uani 1 1 d . . .
C122 C 0.1264(8) 0.2309(8) 0.5858(3) 0.058(4) Uani 1 1 d . . .
C123 C 0.2588(7) 0.2921(8) 0.6247(4) 0.065(4) Uani 1 1 d . . .
C124 C 0.2087(6) 0.2493(6) 0.5156(4) 0.044(3) Uani 1 1 d . . .
C125 C 0.3480(11) 0.3188(8) 0.5559(4) 0.072(4) Uani 1 1 d . . .
C126 C 0.2424(7) 0.3733(10) 0.5621(3) 0.060(4) Uani 1 1 d . . .
C127 C 0.0825(6) 0.0842(6) 0.4005(3) 0.042(3) Uani 1 1 d . . .
C128 C -0.0791(6) -0.0852(7) 0.3379(4) 0.046(3) Uani 1 1 d . . .
N17 N -0.1301(8) 0.2345(9) 0.6293(4) 0.098(4) Uani 1 1 d D . .
N18 N -0.0297(8) 0.2915(6) 0.5713(3) 0.084(4) Uani 1 1 d . . .
N19 N 0.0535(7) 0.3087(7) 0.6507(4) 0.075(3) Uani 1 1 d . . .
N20 N -0.0452(7) 0.1538(8) 0.6647(3) 0.071(3) Uani 1 1 d . . .
N21 N 0.2877(5) 0.3749(5) 0.4377(2) 0.040(2) Uani 1 1 d . . .
N22 N 0.1354(5) 0.2899(5) 0.4204(2) 0.042(2) Uani 1 1 d . . .
N23 N 0.2436(6) 0.2522(6) 0.3684(3) 0.048(3) Uani 1 1 d . . .
N24 N 0.3075(6) 0.2267(5) 0.4293(3) 0.051(3) Uani 1 1 d . . .
N25 N 0.2311(8) 0.1159(8) 0.5868(3) 0.077(4) Uani 1 1 d . . .
N26 N 0.0624(7) 0.2116(6) 0.5942(3) 0.056(3) Uani 1 1 d . . .
N27 N 0.2722(8) 0.3059(8) 0.6569(3) 0.092(4) Uani 1 1 d . . .
N28 N 0.2005(5) 0.2420(5) 0.4839(3) 0.046(3) Uani 1 1 d . . .
N29 N 0.4076(8) 0.3385(9) 0.5437(3) 0.097(5) Uani 1 1 d . . .
N30 N 0.2435(8) 0.4355(8) 0.5560(4) 0.094(4) Uani 1 1 d . . .
N31 N 0.1323(5) 0.1362(5) 0.4161(2) 0.038(2) Uani 1 1 d . . .
N32 N -0.1241(6) -0.1362(7) 0.3205(4) 0.078(4) Uani 1 1 d . . .
P1 P 0.3333 0.6667 0.4166(2) 0.083(2) Uani 1 3 d S . .
F1 F 0.2838(7) 0.5898(6) 0.4405(4) 0.174(5) Uani 1 1 d . . .
F2 F 0.3664(9) 0.6110(9) 0.3962(4) 0.201(6) Uani 1 1 d . . .
P2 P 0.3333 0.6667 0.1621(2) 0.079(2) Uani 1 3 d S . .
F3 F 0.2850(11) 0.6976(11) 0.1854(5) 0.278(10) Uani 1 1 d . . .
F4 F 0.2588(6) 0.6233(7) 0.1352(3) 0.153(4) Uani 1 1 d . . .
C130 C 0.7098(17) 0.3813(19) 0.0226(6) 0.055(9) Uani 0.33 1 d PDU A -1
C129 C 0.672(2) 0.3616(13) -0.0158(5) 0.021(7) Uani 0.33 1 d PDU A -1
C131 C 0.698(2) 0.3920(14) 0.0873(8) 0.107(9) Uani 0.50 1 d PDU A -2
C132 C 0.7138(13) 0.4196(9) 0.0558(7) 0.060(6) Uani 0.50 1 d PDU A -3
N33 N 0.6667 0.3333 0.0567(3) 0.027(3) Uani 1 3 d SDU . .
C133 C 0.6865(11) 0.4616(10) 0.0813(5) 0.099(5) Uani 1 1 d DU . .
C135 C -0.006(3) -0.0436(16) 0.5573(5) 0.067(9) Uani 0.33 1 d PDU B -4
C136 C 0.0558(15) 0.022(2) 0.4899(8) 0.122(10) Uani 0.50 1 d PDU B -5
C137 C 0.0857(9) 0.0434(16) 0.5252(8) 0.079(8) Uani 0.50 1 d PDU B -6
N34 N 0.0000 0.0000 0.5224(4) 0.037(3) Uani 1 3 d SDU . .
C134 C 0.0000 0.0000 0.5927(8) 0.111(8) Uani 1 3 d SDU . .
C138 C 0.1336(9) 0.0254(11) 0.4979(5) 0.105(5) Uani 1 1 d DU . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_1
_geom_angle_site_symmetry_3
N15 Ni2 N6 94.7(4) . .
N15 Ni2 N8 91.7(4) . .
N6 Ni2 N8 172.1(4) . .
N15 Ni2 N13 95.8(3) . .
N6 Ni2 N13 92.2(4) . .
N8 Ni2 N13 91.7(3) . .
N15 Ni2 N5 80.9(3) . .
N6 Ni2 N5 78.9(4) . .
N8 Ni2 N5 97.6(4) . .
N13 Ni2 N5 170.2(4) . .
N15 Ni2 N7 171.1(4) . .
N6 Ni2 N7 94.2(4) . .
N8 Ni2 N7 79.4(3) . .
N13 Ni2 N7 84.7(3) . .
N5 Ni2 N7 100.0(3) . .
C63 Fe2 C63 93.5(4) 3_665 .
C63 Fe2 C63 93.5(4) 3_665 2_655
C63 Fe2 C63 93.5(4) . 2_655
C63 Fe2 C64 85.8(4) 3_665 .
C63 Fe2 C64 88.5(4) . .
C63 Fe2 C64 177.9(4) 2_655 .
C63 Fe2 C64 88.5(4) 3_665 3_665
C63 Fe2 C64 177.9(4) . 3_665
C63 Fe2 C64 85.8(4) 2_655 3_665
C64 Fe2 C64 92.1(4) . 3_665
C63 Fe2 C64 177.9(4) 3_665 2_655
C63 Fe2 C64 85.8(4) . 2_655
C63 Fe2 C64 88.5(4) 2_655 2_655
C64 Fe2 C64 92.1(4) . 2_655
C64 Fe2 C64 92.1(4) 3_665 2_655
N10 Ni1 N2 93.6(4) . .
N10 Ni1 N4 93.4(5) . .
N2 Ni1 N4 170.8(4) . .
N10 Ni1 N3 172.0(5) . .
N2 Ni1 N3 94.3(4) . .
N4 Ni1 N3 78.7(5) . .
N10 Ni1 N11 96.9(4) . 3_665
N2 Ni1 N11 91.3(5) . 3_665
N4 Ni1 N11 93.8(4) . 3_665
N3 Ni1 N11 84.1(5) . 3_665
N10 Ni1 N1 81.0(4) . .
N2 Ni1 N1 79.4(5) . .
N4 Ni1 N1 95.8(4) . .
N3 Ni1 N1 99.4(5) . .
N11 Ni1 N1 170.3(5) 3_665 .
C62 Fe1 C59 177.6(5) . .
C62 Fe1 C60 93.4(6) . .
C59 Fe1 C60 87.0(6) . .
C62 Fe1 C61 88.0(5) . .
C59 Fe1 C61 94.4(5) . .
C60 Fe1 C61 85.3(5) . .
C62 Fe1 C58 87.6(5) . .
C59 Fe1 C58 92.1(6) . .
C60 Fe1 C58 179.0(6) . .
C61 Fe1 C58 94.6(4) . .
C62 Fe1 C57 91.8(6) . .
C59 Fe1 C57 85.9(6) . .
C60 Fe1 C57 95.3(5) . .
C61 Fe1 C57 179.3(5) . .
C58 Fe1 C57 84.7(5) . .
C2 C1 C6 120.0 . .
C1 C2 C3 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 116.4(11) . .
C1 C6 C7 123.1(11) . .
N1 C7 C8 116.6(14) . .
N1 C7 C6 111.9(13) . .
C8 C7 C6 111.6(12) . .
N1 C9 C10 119.7(17) . .
C10 N2 C14 120.0 . .
C10 N2 Ni1 113.7(7) . .
C14 N2 Ni1 126.1(7) . .
N2 C10 C11 120.0 . .
N2 C10 C9 115.0(12) . .
C11 C10 C9 125.0(12) . .
C10 C11 C12 120.0 . .
C13 C12 C11 120.0 . .
C12 C13 C14 120.0 . .
C13 C14 N2 120.0 . .
C15 C20 C19 120.0 . .
C15 C20 C21 117(3) . .
C19 C20 C21 122(3) . .
C20 C15 C16 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C19 120.0 . .
C18 C19 C20 120.0 . .
C20 C21 N3 106(2) . .
C20 C21 C22 105.9(19) . .
N3 C21 C22 122.0(17) . .
N3 C23 C24 124.0(17) . .
C25 C24 N4 127.2(16) . .
C25 C24 C23 124.6(18) . .
N4 C24 C23 107.9(17) . .
C24 C25 C26 117.1(18) . .
C25 C26 C27 120.6(15) . .
C28 C27 C26 116.8(15) . .
C27 C28 N4 124.1(13) . .
C30 C29 C34 120.0 . .
C31 C30 C29 120.0 . .
C30 C31 C32 120.0 . .
C33 C32 C31 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 C35 124.0(8) . .
C29 C34 C35 115.8(8) . .
C34 C35 N5 111.3(9) . .
C34 C35 C36 109.2(9) . .
N5 C35 C36 114.5(11) . .
N5 C37 C38 118.2(11) . .
N6 C38 C39 124.6(15) . .
N6 C38 C37 114.4(11) . .
C39 C38 C37 120.9(15) . .
C38 C39 C40 116.2(15) . .
C41 C40 C39 119.6(14) . .
C42 C41 C40 118.4(14) . .
N6 C42 C41 125.1(12) . .
C44 C43 C48 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 C49 120.5(8) . .
C43 C48 C49 119.4(8) . .
N7 C49 C50 120.7(10) . .
N7 C49 C48 108.7(9) . .
C50 C49 C48 110.1(10) . .
N7 C51 C52 121.4(10) . .
N8 C52 C53 120.4(10) . .
N8 C52 C51 113.8(11) . .
C53 C52 C51 125.5(11) . .
C54 C53 C52 121.2(12) . .
C53 C54 C55 120.0(13) . .
C54 C55 C56 117.9(13) . .
N8 C56 C55 121.6(12) . .
N9 C57 Fe1 176.1(12) . .
N10 C58 Fe1 171.1(11) . .
N11 C59 Fe1 174.9(12) . .
N12 C60 Fe1 174.1(13) . .
N13 C61 Fe1 178.0(10) . .
N14 C62 Fe1 176.4(11) . .
N15 C63 Fe2 175.0(9) . .
N16 C64 Fe2 176.7(10) . .
C9 N1 C7 119.8(14) . .
C9 N1 Ni1 112.1(12) . .
C7 N1 Ni1 127.6(10) . .
C23 N3 C21 117.1(15) . .
C23 N3 Ni1 111.6(11) . .
C21 N3 Ni1 130.0(12) . .
C24 N4 C28 113.5(12) . .
C24 N4 Ni1 117.7(11) . .
C28 N4 Ni1 128.8(10) . .
C37 N5 C35 121.4(10) . .
C37 N5 Ni2 113.6(8) . .
C35 N5 Ni2 124.4(8) . .
C38 N6 C42 116.0(11) . .
C38 N6 Ni2 114.7(9) . .
C42 N6 Ni2 129.3(8) . .
C51 N7 C49 116.9(10) . .
C51 N7 Ni2 111.5(7) . .
C49 N7 Ni2 130.3(7) . .
C56 N8 C52 118.6(10) . .
C56 N8 Ni2 127.8(9) . .
C52 N8 Ni2 113.6(7) . .
C58 N10 Ni1 164.8(10) . .
C59 N11 Ni1 164.6(11) . 2_655
C61 N13 Ni2 160.9(9) . .
C63 N15 Ni2 160.6(9) . .
N28 Ni4 N31 94.9(3) . .
N28 Ni4 N24 93.4(4) . .
N31 Ni4 N24 94.1(4) . .
N28 Ni4 N22 91.4(4) . .
N31 Ni4 N22 91.9(4) . .
N24 Ni4 N22 171.9(4) . .
N28 Ni4 N23 171.8(4) . .
N31 Ni4 N23 83.7(3) . .
N24 Ni4 N23 78.7(4) . .
N22 Ni4 N23 96.7(4) . .
N28 Ni4 N21 84.8(3) . .
N31 Ni4 N21 169.6(4) . .
N24 Ni4 N21 96.2(4) . .
N22 Ni4 N21 77.7(4) . .
N23 Ni4 N21 98.0(3) . .
C128 Fe4 C128 91.1(5) . 2
C128 Fe4 C128 91.1(5) . 3
C128 Fe4 C128 91.1(5) 2 3
C128 Fe4 C127 90.0(4) . 2
C128 Fe4 C127 177.6(4) 2 2
C128 Fe4 C127 86.8(4) 3 2
C128 Fe4 C127 86.8(5) . 3
C128 Fe4 C127 90.0(4) 2 3
C128 Fe4 C127 177.6(4) 3 3
C127 Fe4 C127 92.1(4) 2 3
C128 Fe4 C127 177.6(4) . .
C128 Fe4 C127 86.8(5) 2 .
C128 Fe4 C127 90.0(4) 3 .
C127 Fe4 C127 92.1(4) 2 .
C127 Fe4 C127 92.1(4) 3 .
N25 Ni3 N26 93.8(4) 2 .
N25 Ni3 N18 93.8(4) 2 .
N26 Ni3 N18 93.1(5) . .
N25 Ni3 N20 91.6(5) 2 .
N26 Ni3 N20 95.0(4) . .
N18 Ni3 N20 169.9(5) . .
N25 Ni3 N17 87.3(5) 2 .
N26 Ni3 N17 171.4(5) . .
N18 Ni3 N17 78.3(6) . .
N20 Ni3 N17 93.5(5) . .
N25 Ni3 N19 169.6(5) 2 .
N26 Ni3 N19 83.0(4) . .
N18 Ni3 N19 96.2(5) . .
N20 Ni3 N19 78.9(5) . .
N17 Ni3 N19 97.4(5) . .
C121 Fe3 C122 93.4(6) . .
C121 Fe3 C126 176.9(6) . .
C122 Fe3 C126 89.0(6) . .
C121 Fe3 C123 85.0(5) . .
C122 Fe3 C123 85.6(5) . .
C126 Fe3 C123 93.3(5) . .
C121 Fe3 C124 94.0(4) . .
C122 Fe3 C124 94.5(4) . .
C126 Fe3 C124 87.7(4) . .
C123 Fe3 C124 179.0(5) . .
C121 Fe3 C125 88.5(6) . .
C122 Fe3 C125 177.6(6) . .
C126 Fe3 C125 89.1(5) . .
C123 Fe3 C125 93.0(5) . .
C124 Fe3 C125 86.9(5) . .
C69 C70 C65 120.0 . .
C69 C70 C71 122(2) . .
C65 C70 C71 118(2) . .
C68 C69 C70 120.0 . .
C69 C68 C67 120.0 . .
C66 C67 C68 120.0 . .
C65 C66 C67 120.0 . .
C66 C65 C70 120.0 . .
C70 C71 N17 119(2) . .
C70 C71 C72 105.1(14) . .
N17 C71 C72 98.8(19) . .
N17 C73 C74 115(2) . .
C73 C74 C75 130.8(19) . .
C73 C74 N18 120(3) . .
C75 C74 N18 108(3) . .
C76 C75 C74 128(2) . .
C75 C76 C77 120.8(17) . .
C78 C77 C76 115.3(14) . .
N18 C78 C77 125.9(15) . .
C84 C79 C80 114.2(19) . .
C81 C80 C79 128(2) . .
C82 C81 C80 110(3) . .
C81 C82 C83 129(3) . .
C84 C83 C82 116.2(18) . .
C79 C84 C83 119.4(18) . .
C79 C84 C85 119.8(17) . .
C83 C84 C85 120.6(16) . .
N19 C85 C84 116.1(18) . .
N19 C85 C86 115.4(15) . .
C84 C85 C86 111.5(15) . .
N19 C87 C88 121.4(19) . .
N20 C88 C89 121.0(18) . .
N20 C88 C87 117.2(16) . .
C89 C88 C87 122(2) . .
C88 C89 C90 112.3(19) . .
C91 C90 C89 127(2) . .
C90 C91 C92 116(2) . .
C91 C92 N20 125.0(18) . .
C94 C93 C98 120.0 . .
C93 C94 C95 120.0 . .
C94 C95 C96 120.0 . .
C97 C96 C95 120.0 . .
C98 C97 C96 120.0 . .
C97 C98 C93 120.0 . .
C97 C98 C99 121.1(8) . .
C93 C98 C99 118.9(8) . .
N21 C99 C100 114.1(9) . .
N21 C99 C98 110.4(8) . .
C100 C99 C98 107.9(9) . .
N21 C101 C102 122.6(11) . .
C103 C102 N22 119.0(12) . .
C103 C102 C101 127.0(12) . .
N22 C102 C101 114.1(10) . .
C102 C103 C104 124.6(13) . .
C103 C104 C105 114.3(12) . .
C106 C105 C104 121.7(13) . .
N22 C106 C105 121.0(12) . .
C108 C107 C112 120.0 . .
C109 C108 C107 120.0 . .
C108 C109 C110 120.0 . .
C111 C110 C109 120.0 . .
C110 C111 C112 120.0 . .
C111 C112 C107 120.0 . .
C111 C112 C113 121.7(8) . .
C107 C112 C113 118.3(8) . .
N23 C113 C112 110.5(10) . .
N23 C113 C114 116.4(11) . .
C112 C113 C114 111.2(9) . .
N23 C115 C116 122.8(12) . .
N24 C116 C117 121.7(14) . .
N24 C116 C115 109.6(11) . .
C117 C116 C115 128.6(14) . .
C118 C117 C116 124.5(15) . .
C117 C118 C119 112.2(14) . .
C118 C119 C120 124.1(15) . .
N24 C120 C119 120.9(13) . .
N25 C121 Fe3 178.2(12) . .
N26 C122 Fe3 175.1(13) . .
N27 C123 Fe3 177.4(13) . .
N28 C124 Fe3 174.1(10) . .
N29 C125 Fe3 170.8(13) . .
N30 C126 Fe3 176.4(12) . .
N31 C127 Fe4 175.0(10) . .
N32 C128 Fe4 177.4(12) . .
C73 N17 C71 115.6(16) . .
C73 N17 Ni3 117.0(13) . .
C71 N17 Ni3 126.3(12) . .
C78 N18 C74 122(2) . .
C78 N18 Ni3 129.7(12) . .
C74 N18 Ni3 108.4(17) . .
C87 N19 C85 125.6(17) . .
C87 N19 Ni3 109.0(12) . .
C85 N19 Ni3 124.8(12) . .
C88 N20 C92 118.3(14) . .
C88 N20 Ni3 113.5(11) . .
C92 N20 Ni3 128.2(12) . .
C101 N21 C99 122.0(10) . .
C101 N21 Ni4 112.7(8) . .
C99 N21 Ni4 124.0(7) . .
C106 N22 C102 119.3(10) . .
C106 N22 Ni4 127.8(8) . .
C102 N22 Ni4 112.8(7) . .
C115 N23 C113 121.3(11) . .
C115 N23 Ni4 111.9(9) . .
C113 N23 Ni4 124.9(9) . .
C116 N24 C120 116.4(11) . .
C116 N24 Ni4 116.5(9) . .
C120 N24 Ni4 127.0(8) . .
C121 N25 Ni3 160.2(11) . 3
C122 N26 Ni3 160.2(10) . .
C124 N28 Ni4 164.6(9) . .
C127 N31 Ni4 158.5(9) . .
F1 P1 F1 93.9(8) 3_565 .
F1 P1 F1 93.9(8) 3_565 2_665
F1 P1 F1 93.9(8) . 2_665
F1 P1 F2 81.9(8) 3_565 3_565
F1 P1 F2 80.5(7) . 3_565
F1 P1 F2 172.8(9) 2_665 3_565
F1 P1 F2 80.5(7) 3_565 2_665
F1 P1 F2 172.8(9) . 2_665
F1 P1 F2 81.9(8) 2_665 2_665
F2 P1 F2 103.1(7) 3_565 2_665
F1 P1 F2 172.8(9) 3_565 .
F1 P1 F2 81.9(8) . .
F1 P1 F2 80.5(7) 2_665 .
F2 P1 F2 103.1(7) 3_565 .
F2 P1 F2 103.1(7) 2_665 .
F4 P2 F4 88.0(7) . 3_565
F4 P2 F4 88.0(7) . 2_665
F4 P2 F4 88.0(7) 3_565 2_665
F4 P2 F3 86.9(9) . .
F4 P2 F3 89.1(9) 3_565 .
F4 P2 F3 174.3(10) 2_665 .
F4 P2 F3 174.3(10) . 3_565
F4 P2 F3 86.9(9) 3_565 3_565
F4 P2 F3 89.1(9) 2_665 3_565
F3 P2 F3 95.6(11) . 3_565
F4 P2 F3 89.1(9) . 2_665
F4 P2 F3 174.3(10) 3_565 2_665
F4 P2 F3 86.9(9) 2_665 2_665
F3 P2 F3 95.6(11) . 2_665
F3 P2 F3 95.6(11) 3_565 2_665
C129 C130 N33 121(2) . .
N33 C131 C133 114.1(16) . .
N33 C132 C133 115.6(14) . .
C132 N33 C132 119.96(8) 3_665 .
C132 N33 C132 119.96(8) 3_665 2_655
C132 N33 C132 119.96(8) . 2_655
C132 N33 C131 48.4(14) 3_665 3_665
C132 N33 C131 111(2) . 3_665
C132 N33 C131 111.0(12) 2_655 3_665
C132 N33 C131 111.0(12) 3_665 .
C132 N33 C131 48.4(14) . .
C132 N33 C131 111(2) 2_655 .
C131 N33 C131 72(2) 3_665 .
C132 N33 C131 111(2) 3_665 2_655
C132 N33 C131 111.0(12) . 2_655
C132 N33 C131 48.4(14) 2_655 2_655
C131 N33 C131 72(2) 3_665 2_655
C131 N33 C131 72(2) . 2_655
C132 N33 C130 55.1(15) 3_665 3_665
C132 N33 C130 117.0(16) . 3_665
C132 N33 C130 94(2) 2_655 3_665
C131 N33 C130 102.2(18) 3_665 3_665
C131 N33 C130 155(2) . 3_665
C131 N33 C130 130.1(17) 2_655 3_665
C132 N33 C130 94(2) 3_665 .
C132 N33 C130 55.1(15) . .
C132 N33 C130 117.0(16) 2_655 .
C131 N33 C130 130.1(16) 3_665 .
C131 N33 C130 102.2(18) . .
C131 N33 C130 155(2) 2_655 .
C130 N33 C130 62.4(17) 3_665 .
C132 N33 C130 117.0(16) 3_665 2_655
C132 N33 C130 94(2) . 2_655
C132 N33 C130 55.1(15) 2_655 2_655
C131 N33 C130 155(2) 3_665 2_655
C131 N33 C130 130.1(16) . 2_655
C131 N33 C130 102.2(18) 2_655 2_655
C130 N33 C130 62.4(17) 3_665 2_655
C130 N33 C130 62.4(17) . 2_655
C132 C133 C131 47.5(14) . .
N34 C135 C134 114(2) . .
N34 C136 C138 116.5(17) . .
N34 C137 C138 119.4(15) . .
C137 N34 C137 119.5(3) 3 .
C137 N34 C137 119.5(3) 3 2
C137 N34 C137 119.5(3) . 2
C137 N34 C135 111.7(18) 3 2
C137 N34 C135 55.7(14) . 2
C137 N34 C135 91(2) 2 2
C137 N34 C135 55.7(14) 3 .
C137 N34 C135 91(2) . .
C137 N34 C135 111.7(18) 2 .
C135 N34 C135 56.4(18) 2 .
C137 N34 C135 91(2) 3 3
C137 N34 C135 111.7(19) . 3
C137 N34 C135 55.7(14) 2 3
C135 N34 C135 56.4(18) 2 3
C135 N34 C135 56.4(18) . 3
C137 N34 C136 107(2) 3 .
C137 N34 C136 54.4(15) . .
C137 N34 C136 116.1(15) 2 .
C135 N34 C136 109.7(18) 2 .
C135 N34 C136 131(2) . .
C135 N34 C136 160(3) 3 .
C137 N34 C136 54.4(15) 3 3
C137 N34 C136 116.1(15) . 3
C137 N34 C136 107(2) 2 3
C135 N34 C136 160(2) 2 3
C135 N34 C136 109.7(17) . 3
C135 N34 C136 131(2) 3 3
C136 N34 C136 67.5(19) . 3
C137 N34 C136 116.1(15) 3 2
C137 N34 C136 108(2) . 2
C137 N34 C136 54.4(15) 2 2
C135 N34 C136 131(2) 2 2
C135 N34 C136 160(2) . 2
C135 N34 C136 109.7(17) 3 2
C136 N34 C136 67.5(19) . 2
C136 N34 C136 67.5(19) 3 2
C135 C134 C135 55.8(17) . 3
C135 C134 C135 55.8(17) . 2
C135 C134 C135 55.8(17) 3 2
C137 C138 C136 52.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 N15 2.037(10) .
Ni2 N6 2.074(10) .
Ni2 N8 2.086(9) .
Ni2 N13 2.090(10) .
Ni2 N5 2.096(9) .
Ni2 N7 2.101(9) .
Fe2 C63 1.955(13) 3_665
Fe2 C63 1.955(13) .
Fe2 C63 1.955(13) 2_655
Fe2 C64 1.997(13) .
Fe2 C64 1.997(13) 3_665
Fe2 C64 1.997(13) 2_655
Ni1 N10 2.026(11) .
Ni1 N2 2.074(8) .
Ni1 N4 2.078(11) .
Ni1 N3 2.089(13) .
Ni1 N11 2.102(14) 3_665
Ni1 N1 2.126(12) .
Fe1 C62 1.863(15) .
Fe1 C59 1.886(15) .
Fe1 C60 1.896(16) .
Fe1 C61 1.930(12) .
Fe1 C58 1.931(14) .
Fe1 C57 1.948(14) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.524(16) .
C7 N1 1.448(18) .
C7 C8 1.48(2) .
C9 N1 1.32(2) .
C9 C10 1.44(2) .
N2 C10 1.3900 .
N2 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C20 C15 1.3900 .
C20 C19 1.3900 .
C20 C21 1.44(2) .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C21 N3 1.50(3) .
C21 C22 1.51(3) .
C23 N3 1.248(19) .
C23 C24 1.52(2) .
C24 C25 1.32(2) .
C24 N4 1.34(2) .
C25 C26 1.37(2) .
C26 C27 1.39(2) .
C27 C28 1.354(18) .
C28 N4 1.381(16) .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.462(14) .
C35 N5 1.532(15) .
C35 C36 1.564(16) .
C37 N5 1.282(14) .
C37 C38 1.490(17) .
C38 N6 1.329(15) .
C38 C39 1.386(18) .
C39 C40 1.43(2) .
C40 C41 1.36(2) .
C41 C42 1.356(17) .
C42 N6 1.354(14) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.543(13) .
C49 N7 1.443(13) .
C49 C50 1.490(17) .
C51 N7 1.277(13) .
C51 C52 1.461(15) .
C52 N8 1.344(13) .
C52 C53 1.389(15) .
C53 C54 1.311(16) .
C54 C55 1.355(18) .
C55 C56 1.421(18) .
C56 N8 1.321(13) .
C57 N9 1.185(14) .
C58 N10 1.187(14) .
C59 N11 1.145(14) .
C60 N12 1.181(15) .
C61 N13 1.111(11) .
C62 N14 1.197(16) .
C63 N15 1.136(12) .
C64 N16 1.145(12) .
N11 Ni1 2.102(14) 2_655
Ni4 N28 2.018(10) .
Ni4 N31 2.051(9) .
Ni4 N24 2.055(11) .
Ni4 N22 2.095(9) .
Ni4 N23 2.122(10) .
Ni4 N21 2.142(9) .
Fe4 C128 1.955(13) .
Fe4 C128 1.955(13) 2
Fe4 C128 1.955(13) 3
Fe4 C127 1.963(12) 2
Fe4 C127 1.963(12) 3
Fe4 C127 1.963(12) .
Ni3 N25 2.075(13) 2
Ni3 N26 2.083(12) .
Ni3 N18 2.084(11) .
Ni3 N20 2.090(11) .
Ni3 N17 2.125(13) .
Ni3 N19 2.161(12) .
Fe3 C121 1.902(17) .
Fe3 C122 1.917(15) .
Fe3 C126 1.935(17) .
Fe3 C123 1.951(15) .
Fe3 C124 1.989(14) .
Fe3 C125 2.010(19) .
C70 C69 1.3900 .
C70 C65 1.3900 .
C70 C71 1.505(18) .
C69 C68 1.3900 .
C68 C67 1.3900 .
C67 C66 1.3900 .
C66 C65 1.3900 .
C71 N17 1.525(19) .
C71 C72 1.54(4) .
C73 N17 1.30(2) .
C73 C74 1.34(4) .
C74 C75 1.47(4) .
C74 N18 1.49(2) .
C75 C76 1.26(2) .
C76 C77 1.43(3) .
C77 C78 1.35(2) .
C78 N18 1.327(15) .
C79 C84 1.31(2) .
C79 C80 1.41(3) .
C80 C81 1.38(3) .
C81 C82 1.21(3) .
C82 C83 1.41(2) .
C83 C84 1.41(2) .
C84 C85 1.50(2) .
C85 N19 1.37(2) .
C85 C86 1.62(2) .
C87 N19 1.311(18) .
C87 C88 1.42(2) .
C88 N20 1.315(19) .
C88 C89 1.41(2) .
C89 C90 1.44(3) .
C90 C91 1.24(3) .
C91 C92 1.31(2) .
C92 N20 1.367(19) .
C93 C94 1.3900 .
C93 C98 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C96 C97 1.3900 .
C97 C98 1.3900 .
C98 C99 1.557(13) .
C99 N21 1.493(14) .
C99 C100 1.523(15) .
C101 N21 1.212(12) .
C101 C102 1.434(15) .
C102 C103 1.342(15) .
C102 N22 1.374(14) .
C103 C104 1.383(15) .
C104 C105 1.385(17) .
C105 C106 1.373(17) .
C106 N22 1.338(13) .
C107 C108 1.3900 .
C107 C112 1.3900 .
C108 C109 1.3900 .
C109 C110 1.3900 .
C110 C111 1.3900 .
C111 C112 1.3900 .
C112 C113 1.471(13) .
C113 N23 1.429(14) .
C113 C114 1.597(17) .
C115 N23 1.192(15) .
C115 C116 1.537(18) .
C116 N24 1.332(14) .
C116 C117 1.374(18) .
C117 C118 1.347(19) .
C118 C119 1.368(18) .
C119 C120 1.377(17) .
C120 N24 1.347(14) .
C121 N25 1.173(16) .
C122 N26 1.150(14) .
C123 N27 1.161(15) .
C124 N28 1.124(12) .
C125 N29 1.114(17) .
C126 N30 1.226(16) .
C127 N31 1.137(11) .
C128 N32 1.125(13) .
N25 Ni3 2.075(13) 3
P1 F1 1.564(11) 3_565
P1 F1 1.564(11) .
P1 F1 1.564(11) 2_665
P1 F2 1.680(13) 3_565
P1 F2 1.680(13) 2_665
P1 F2 1.680(12) .
P2 F4 1.582(11) .
P2 F4 1.582(11) 3_565
P2 F4 1.582(11) 2_665
P2 F3 1.582(12) .
P2 F3 1.582(12) 3_565
P2 F3 1.582(12) 2_665
C130 C129 1.493(18) .
C130 N33 1.495(17) .
C131 N33 1.466(16) .
C131 C133 1.506(18) .
C132 N33 1.465(15) .
C132 C133 1.481(16) .
N33 C132 1.465(15) 3_665
N33 C132 1.465(15) 2_655
N33 C131 1.466(16) 3_665
N33 C131 1.466(16) 2_655
N33 C130 1.495(17) 3_665
N33 C130 1.495(17) 2_655
C135 N34 1.463(5) .
C135 C134 1.477(10) .
C136 N34 1.485(17) .
C136 C138 1.518(18) .
C137 N34 1.456(16) .
C137 C138 1.503(17) .
N34 C137 1.456(16) 3
N34 C137 1.456(16) 2
N34 C135 1.463(5) 2
N34 C135 1.463(5) 3
N34 C136 1.485(17) 3
N34 C136 1.485(17) 2
C134 C135 1.477(10) 3
C134 C135 1.477(10) 2
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 -0.011 -0.010 -0.158 2188 447 ' Corresponds to 20 (CH3OH) and 12 (H2O) '
2 -0.081 0.252 0.290 71 21 ' Corresponds to 3 (H2O) '
3 0.333 0.081 0.290 71 21 ' Corresponds to 3 (H2O) '
4 0.333 0.667 0.290 33 6 ' Corresponds to 1 (H2O) '
5 0.667 0.333 0.482 367 101 ' Corresponds to 6 (CH3OH) '
6 0.748 0.667 0.290 72 21 ' Corresponds to 3 (H2O) '
