#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025150.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_7025150
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, 33 (C H4 O), 10 (H2 O)'
_chemical_formula_sum            'C233 H340 F6 Fe4 N49 Ni6 O43 P'
_chemical_formula_weight         5228.91
_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                   19.574(3)
_cell_length_b                   19.574(3)
_cell_length_c                   35.075(9)
_cell_measurement_temperature    200(2)
_cell_volume                     11638(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1456
_diffrn_reflns_av_sigmaI/netI    0.2626
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47355
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5532
_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         0.363
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.057(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         21372
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                8303
_reflns_number_total             21372
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b925399h.txt
_cod_data_source_block           2S
_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               7025150
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
Ni1 Ni 0.03347(9) 0.25068(8) 0.28848(4) 0.0457(4) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.23059(7) 0.0373(7) Uani 1 3 d S . .
Ni2 Ni 0.25147(10) 0.21749(10) 0.47684(5) 0.0681(5) Uani 1 1 d . . .
Fe2 Fe 0.03746(11) 0.27145(10) 0.43264(5) 0.0603(5) Uani 1 1 d . . .
C1 C 0.1234(5) 0.3980(6) 0.1963(2) 0.071(4) Uani 1 1 d G . .
H1 H 0.0736 0.3946 0.1996 0.085 Uiso 1 1 calc R . .
C2 C 0.1914(7) 0.4713(5) 0.1934(2) 0.061(4) Uani 1 1 d G . .
H2 H 0.1882 0.5180 0.1947 0.073 Uiso 1 1 calc R . .
C3 C 0.2642(5) 0.4762(5) 0.1886(2) 0.076(4) Uani 1 1 d G . .
H3 H 0.3107 0.5263 0.1866 0.091 Uiso 1 1 calc R . .
C4 C 0.2690(5) 0.4078(7) 0.1867(2) 0.094(6) Uani 1 1 d G . .
H4 H 0.3188 0.4111 0.1834 0.113 Uiso 1 1 calc R . .
C5 C 0.2010(7) 0.3344(5) 0.1895(2) 0.056(4) Uani 1 1 d G . .
H5 H 0.2042 0.2877 0.1882 0.067 Uiso 1 1 calc R . .
C6 C 0.1282(5) 0.3295(5) 0.1944(2) 0.056(3) Uani 1 1 d G . .
C7 C 0.0557(7) 0.2516(7) 0.1967(4) 0.050(3) Uani 1 1 d . . .
H7 H 0.0739 0.2141 0.2045 0.060 Uiso 1 1 calc R . .
C8 C 0.0139(7) 0.2205(6) 0.1591(3) 0.057(3) Uani 1 1 d . . .
H8A H -0.0338 0.1693 0.1631 0.086 Uiso 1 1 calc R . .
H8B H 0.0490 0.2144 0.1413 0.086 Uiso 1 1 calc R . .
H8C H -0.0008 0.2578 0.1485 0.086 Uiso 1 1 calc R . .
C9 C -0.0673(9) 0.2312(7) 0.2256(4) 0.061(4) Uani 1 1 d . . .
H9 H -0.0902 0.2208 0.2009 0.074 Uiso 1 1 calc R . .
C10 C -0.1153(8) 0.2245(7) 0.2575(4) 0.053(3) Uani 1 1 d . . .
C11 C -0.1884(8) 0.2134(7) 0.2553(5) 0.076(4) Uani 1 1 d . . .
H11 H -0.2079 0.2139 0.2306 0.091 Uiso 1 1 calc R . .
C12 C -0.2369(8) 0.2017(7) 0.2847(5) 0.070(4) Uani 1 1 d . . .
H12 H -0.2887 0.1935 0.2818 0.084 Uiso 1 1 calc R . .
C13 C -0.2037(9) 0.2029(7) 0.3197(4) 0.071(4) Uani 1 1 d . . .
H13 H -0.2341 0.1934 0.3423 0.086 Uiso 1 1 calc R . .
C14 C -0.1253(7) 0.2180(6) 0.3226(4) 0.055(4) Uani 1 1 d . . .
H14 H -0.1029 0.2230 0.3472 0.066 Uiso 1 1 calc R . .
C15 C -0.0741(8) 0.4106(7) 0.2844(4) 0.066(4) Uani 1 1 d . . .
H15 H -0.1076 0.3773 0.3040 0.079 Uiso 1 1 calc R . .
C16 C -0.1035(10) 0.4402(10) 0.2528(6) 0.100(7) Uani 1 1 d . . .
H16 H -0.1575 0.4260 0.2514 0.120 Uiso 1 1 calc R . .
C17 C -0.0504(18) 0.4886(9) 0.2257(5) 0.137(11) Uani 1 1 d . . .
H17 H -0.0702 0.5059 0.2054 0.165 Uiso 1 1 calc R . .
C18 C 0.0277(13) 0.5135(14) 0.2255(6) 0.138(10) Uani 1 1 d . . .
H18 H 0.0625 0.5487 0.2067 0.166 Uiso 1 1 calc R . .
C19 C 0.0529(8) 0.4843(7) 0.2542(4) 0.071(4) Uani 1 1 d . . .
H19 H 0.1071 0.4989 0.2541 0.085 Uiso 1 1 calc R . .
C20 C 0.0072(8) 0.4358(7) 0.2830(3) 0.053(3) Uani 1 1 d . . .
C21 C 0.0450(6) 0.4130(6) 0.3147(3) 0.041(3) Uani 1 1 d . . .
H21 H 0.0008 0.3744 0.3311 0.049 Uiso 1 1 calc R . .
C22 C 0.0965(7) 0.4895(7) 0.3407(3) 0.069(4) Uani 1 1 d . . .
H22A H 0.1203 0.4755 0.3617 0.103 Uiso 1 1 calc R . .
H22B H 0.0625 0.5084 0.3510 0.103 Uiso 1 1 calc R . .
H22C H 0.1383 0.5310 0.3252 0.103 Uiso 1 1 calc R . .
C23 C 0.1560(8) 0.4080(6) 0.2969(3) 0.049(3) Uani 1 1 d . . .
H23 H 0.1841 0.4628 0.3026 0.058 Uiso 1 1 calc R . .
C24 C 0.2001(7) 0.3684(7) 0.2865(3) 0.045(3) Uani 1 1 d . . .
C25 C 0.2813(7) 0.4055(7) 0.2827(3) 0.042(3) Uani 1 1 d . . .
H25 H 0.3116 0.4612 0.2855 0.050 Uiso 1 1 calc R . .
C26 C 0.3179(8) 0.3659(8) 0.2752(4) 0.063(4) Uani 1 1 d . . .
H26 H 0.3737 0.3911 0.2731 0.075 Uiso 1 1 calc R . .
C27 C 0.2687(10) 0.2834(10) 0.2705(3) 0.074(4) Uani 1 1 d . . .
H27 H 0.2919 0.2520 0.2645 0.089 Uiso 1 1 calc R . .
C28 C 0.1875(7) 0.2474(7) 0.2744(3) 0.050(3) Uani 1 1 d . . .
H28 H 0.1557 0.1916 0.2729 0.060 Uiso 1 1 calc R . .
C34 C 0.4376(17) 0.2665(9) 0.5534(7) 0.214(9) Uani 1 1 d GDU . .
C29 C 0.4101(10) 0.2963(15) 0.5817(9) 0.316(16) Uani 1 1 d GU . .
H29 H 0.3550 0.2759 0.5848 0.379 Uiso 1 1 calc R . .
C30 C 0.463(2) 0.3561(16) 0.6056(6) 0.375(17) Uani 1 1 d GU . .
H30 H 0.4444 0.3765 0.6249 0.450 Uiso 1 1 calc R . .
C31 C 0.5438(19) 0.3860(10) 0.6011(7) 0.371(18) Uani 1 1 d GU . .
H31 H 0.5800 0.4268 0.6174 0.445 Uiso 1 1 calc R . .
C32 C 0.5713(10) 0.3561(16) 0.5728(9) 0.366(18) Uani 1 1 d GU . .
H32 H 0.6264 0.3765 0.5698 0.439 Uiso 1 1 calc R . .
C33 C 0.518(2) 0.2963(16) 0.5490(6) 0.309(15) Uani 1 1 d GU . .
H33 H 0.5371 0.2759 0.5297 0.370 Uiso 1 1 calc R . .
C35 C 0.3825(10) 0.1956(10) 0.5272(5) 0.143(6) Uani 1 1 d DU . .
H35 H 0.3351 0.1532 0.5406 0.172 Uiso 1 1 calc R . .
C36 C 0.4344(11) 0.1678(10) 0.5102(5) 0.163(8) Uani 1 1 d DU . .
H36A H 0.4018 0.1173 0.4973 0.244 Uiso 1 1 calc R . .
H36B H 0.4650 0.1610 0.5305 0.244 Uiso 1 1 calc R . .
H36C H 0.4704 0.2069 0.4918 0.244 Uiso 1 1 calc R . .
C37 C 0.4120(10) 0.2744(9) 0.4670(5) 0.108(5) Uani 1 1 d DU . .
H37 H 0.4632 0.2809 0.4697 0.130 Uiso 1 1 calc R . .
C38 C 0.4025(11) 0.3132(9) 0.4352(5) 0.097(5) Uani 1 1 d U . .
C39 C 0.4553(11) 0.3573(10) 0.4082(5) 0.100(6) Uani 1 1 d . . .
H39 H 0.5081 0.3675 0.4090 0.120 Uiso 1 1 calc R . .
C40 C 0.4320(13) 0.3842(11) 0.3823(6) 0.125(7) Uani 1 1 d . . .
H40 H 0.4720 0.4196 0.3653 0.151 Uiso 1 1 calc R . .
C41 C 0.3535(14) 0.3699(10) 0.3739(5) 0.111(7) Uani 1 1 d . . .
H41 H 0.3387 0.3899 0.3527 0.133 Uiso 1 1 calc R . .
C42 C 0.3080(11) 0.3260(11) 0.4000(5) 0.100(6) Uani 1 1 d . . .
H42 H 0.2550 0.3145 0.3974 0.120 Uiso 1 1 calc R . .
C43 C 0.3988(8) 0.4861(7) 0.4595(3) 0.121(7) Uani 1 1 d G . .
H43 H 0.3654 0.4844 0.4394 0.145 Uiso 1 1 calc R . .
C44 C 0.4799(9) 0.5358(6) 0.4569(3) 0.154(9) Uani 1 1 d G . .
H44 H 0.5019 0.5682 0.4350 0.185 Uiso 1 1 calc R . .
C45 C 0.5287(6) 0.5382(7) 0.4862(5) 0.134(7) Uani 1 1 d G . .
H45 H 0.5842 0.5722 0.4844 0.160 Uiso 1 1 calc R . .
C46 C 0.4964(8) 0.4908(9) 0.5182(4) 0.199(13) Uani 1 1 d G . .
H46 H 0.5298 0.4924 0.5383 0.239 Uiso 1 1 calc R . .
C47 C 0.4153(9) 0.4411(7) 0.5209(3) 0.169(10) Uani 1 1 d G . .
H47 H 0.3933 0.4087 0.5427 0.203 Uiso 1 1 calc R . .
C48 C 0.3665(6) 0.4387(6) 0.4915(3) 0.089(5) Uani 1 1 d G . .
C49 C 0.2770(10) 0.3893(9) 0.4984(5) 0.095(5) Uani 1 1 d . . .
H49 H 0.2525 0.3828 0.4727 0.114 Uiso 1 1 calc R . .
C50 C 0.2429(10) 0.4300(10) 0.5226(5) 0.123(6) Uani 1 1 d . . .
H50A H 0.1854 0.3965 0.5240 0.185 Uiso 1 1 calc R . .
H50B H 0.2563 0.4808 0.5111 0.185 Uiso 1 1 calc R . .
H50C H 0.2651 0.4387 0.5484 0.185 Uiso 1 1 calc R . .
C51 C 0.2204(9) 0.2794(10) 0.5426(5) 0.095(5) Uani 1 1 d . . .
H51 H 0.2122 0.3136 0.5587 0.114 Uiso 1 1 calc R . .
C52 C 0.1914(6) 0.1988(5) 0.5571(4) 0.095(5) Uani 1 1 d G . .
C53 C 0.1605(7) 0.1645(9) 0.5923(3) 0.125(7) Uani 1 1 d G . .
H53 H 0.1572 0.1954 0.6123 0.150 Uiso 1 1 calc R . .
C54 C 0.1345(6) 0.0850(9) 0.5982(3) 0.175(11) Uani 1 1 d G . .
H54 H 0.1134 0.0616 0.6222 0.210 Uiso 1 1 calc R . .
C55 C 0.1394(7) 0.0398(6) 0.5689(4) 0.139(7) Uani 1 1 d G . .
H55 H 0.1216 -0.0146 0.5729 0.167 Uiso 1 1 calc R . .
C56 C 0.1703(6) 0.0740(7) 0.5337(3) 0.116(6) Uani 1 1 d G . .
H56 H 0.1737 0.0431 0.5137 0.139 Uiso 1 1 calc R . .
N15 N 0.1963(5) 0.1536(7) 0.5278(3) 0.090(4) Uani 1 1 d G . .
C57 C 0.0016(7) 0.0840(8) 0.2620(3) 0.054(4) Uani 1 1 d . . .
C58 C -0.0784(6) 0.0038(6) 0.2000(3) 0.048(3) Uani 1 1 d . . .
C59 C 0.0420(7) 0.2499(7) 0.3775(4) 0.053(4) Uani 1 1 d . . .
C60 C -0.0328(10) 0.3206(8) 0.4153(5) 0.088(6) Uani 1 1 d . . .
C61 C 0.0348(9) 0.2925(8) 0.4862(4) 0.085(5) Uani 1 1 d . . .
C62 C 0.1027(8) 0.2297(7) 0.4466(3) 0.052(4) Uani 1 1 d . . .
C63 C 0.1322(8) 0.3760(10) 0.4238(4) 0.069(4) Uani 1 1 d . . .
C64 C 0.2312(9) 0.0568(10) 0.4424(4) 0.081(5) Uani 1 1 d . . .
N1 N 0.0047(7) 0.2503(6) 0.2288(3) 0.055(3) Uani 1 1 d . . .
N2 N -0.0788(6) 0.2260(5) 0.2900(3) 0.057(3) Uani 1 1 d . . .
N3 N 0.0810(5) 0.3708(5) 0.2984(2) 0.042(3) Uani 1 1 d . . .
N4 N 0.1547(5) 0.2910(6) 0.2803(2) 0.039(2) Uani 1 1 d . . .
N5 N 0.0416(6) 0.2421(6) 0.3468(3) 0.059(3) Uani 1 1 d . . .
N6 N 0.0035(5) 0.1370(6) 0.2780(3) 0.045(3) Uani 1 1 d . . .
N7 N -0.0719(9) 0.3395(9) 0.4060(4) 0.103(6) Uani 1 1 d . . .
N8 N 0.1913(7) 0.4342(7) 0.4174(3) 0.088(4) Uani 1 1 d . . .
N9 N 0.0346(7) 0.3048(7) 0.5187(3) 0.086(4) Uani 1 1 d . . .
N10 N -0.1247(6) 0.0109(6) 0.1828(3) 0.065(3) Uani 1 1 d . . .
N11 N 0.1473(7) 0.2106(5) 0.4565(3) 0.061(3) Uani 1 1 d . . .
N12 N 0.3625(7) 0.2319(8) 0.4926(4) 0.112(4) Uani 1 1 d DU . .
N13 N 0.3204(7) 0.2924(6) 0.4311(4) 0.079(4) Uani 1 1 d . . .
N14 N 0.2561(7) 0.3096(7) 0.5103(3) 0.081(4) Uani 1 1 d . . .
N16 N 0.2324(7) 0.1170(8) 0.4500(4) 0.092(4) Uani 1 1 d . . .
Ni3 Ni 0.63305(8) 0.55014(8) 1.01254(4) 0.0442(4) Uani 1 1 d . . .
Ni4 Ni 0.41546(10) 0.29959(10) 0.82388(5) 0.0690(5) Uani 1 1 d . . .
Fe3 Fe 0.6667 0.3333 1.07013(8) 0.0375(7) Uani 1 3 d S . .
Fe4 Fe 0.62885(10) 0.56767(10) 0.86830(5) 0.0590(5) Uani 1 1 d . . .
C65 C 0.7397(8) 0.8176(8) 1.0172(4) 0.074(4) Uani 1 1 d . . .
H65 H 0.7721 0.8182 0.9969 0.089 Uiso 1 1 calc R . .
C66 C 0.7709(10) 0.8732(8) 1.0477(6) 0.095(6) Uani 1 1 d . . .
H66 H 0.8262 0.9085 1.0491 0.114 Uiso 1 1 calc R . .
C67 C 0.7222(15) 0.8764(11) 1.0753(5) 0.106(7) Uani 1 1 d . . .
H67 H 0.7423 0.9172 1.0939 0.127 Uiso 1 1 calc R . .
C68 C 0.6467(12) 0.8211(10) 1.0751(5) 0.109(7) Uani 1 1 d . . .
H68 H 0.6146 0.8218 1.0953 0.131 Uiso 1 1 calc R . .
C69 C 0.6117(10) 0.7640(9) 1.0488(4) 0.083(5) Uani 1 1 d . . .
H69 H 0.5572 0.7259 1.0501 0.099 Uiso 1 1 calc R . .
C70 C 0.6604(7) 0.7632(6) 1.0186(4) 0.052(4) Uani 1 1 d . . .
C71 C 0.6232(6) 0.7015(6) 0.9865(3) 0.045(3) Uani 1 1 d . . .
H71 H 0.6674 0.7059 0.9703 0.054 Uiso 1 1 calc R . .
C72 C 0.5724(9) 0.7228(8) 0.9610(4) 0.097(5) Uani 1 1 d . . .
H72A H 0.5498 0.6846 0.9401 0.145 Uiso 1 1 calc R . .
H72B H 0.6053 0.7759 0.9505 0.145 Uiso 1 1 calc R . .
H72C H 0.5297 0.7214 0.9763 0.145 Uiso 1 1 calc R . .
C73 C 0.5069(7) 0.5824(7) 1.0037(3) 0.042(3) Uani 1 1 d . . .
H73 H 0.4769 0.6069 0.9975 0.050 Uiso 1 1 calc R . .
C74 C 0.4669(8) 0.5002(7) 1.0152(3) 0.047(3) Uani 1 1 d . . .
C75 C 0.3880(8) 0.4582(7) 1.0190(3) 0.058(4) Uani 1 1 d . . .
H75 H 0.3576 0.4834 1.0161 0.069 Uiso 1 1 calc R . .
C76 C 0.3520(8) 0.3800(9) 1.0269(3) 0.061(4) Uani 1 1 d . . .
H76 H 0.2966 0.3507 1.0306 0.074 Uiso 1 1 calc R . .
C77 C 0.3975(8) 0.3423(8) 1.0294(3) 0.065(4) Uani 1 1 d . . .
H77 H 0.3746 0.2870 1.0329 0.078 Uiso 1 1 calc R . .
C78 C 0.4782(8) 0.3927(8) 1.0265(3) 0.058(4) Uani 1 1 d . . .
H78 H 0.5114 0.3708 1.0301 0.070 Uiso 1 1 calc R . .
C79 C 0.5444(6) 0.6102(5) 1.1049(2) 0.067(4) Uani 1 1 d G . .
H79 H 0.5942 0.6568 1.1021 0.080 Uiso 1 1 calc R . .
C80 C 0.4762(8) 0.6153(6) 1.1070(2) 0.084(5) Uani 1 1 d G . .
H80 H 0.4794 0.6653 1.1057 0.101 Uiso 1 1 calc R . .
C81 C 0.4033(6) 0.5472(8) 1.1112(2) 0.085(5) Uani 1 1 d G . .
H81 H 0.3566 0.5507 1.1127 0.102 Uiso 1 1 calc R . .
C82 C 0.3986(5) 0.4741(6) 1.1132(2) 0.081(5) Uani 1 1 d G . .
H82 H 0.3487 0.4275 1.1161 0.097 Uiso 1 1 calc R . .
C83 C 0.4668(7) 0.4690(5) 1.1111(2) 0.074(4) Uani 1 1 d G . .
H83 H 0.4636 0.4190 1.1125 0.089 Uiso 1 1 calc R . .
C84 C 0.5397(6) 0.5371(7) 1.1069(2) 0.064(4) Uani 1 1 d G . .
C85 C 0.6074(7) 0.5253(7) 1.1046(4) 0.057(4) Uani 1 1 d . . .
H85 H 0.5880 0.4691 1.0975 0.069 Uiso 1 1 calc R . .
C86 C 0.6519(6) 0.5421(6) 1.1411(3) 0.055(3) Uani 1 1 d . . .
H86A H 0.6963 0.5329 1.1378 0.083 Uiso 1 1 calc R . .
H86B H 0.6168 0.5072 1.1611 0.083 Uiso 1 1 calc R . .
H86C H 0.6717 0.5972 1.1484 0.083 Uiso 1 1 calc R . .
C87 C 0.7309(8) 0.6300(7) 1.0771(4) 0.055(4) Uani 1 1 d . . .
H87 H 0.7527 0.6440 1.1020 0.066 Uiso 1 1 calc R . .
C88 C 0.7826(7) 0.6720(8) 1.0440(5) 0.060(4) Uani 1 1 d . . .
C89 C 0.8577(9) 0.7358(9) 1.0469(5) 0.073(4) Uani 1 1 d . . .
H89 H 0.8790 0.7571 1.0712 0.088 Uiso 1 1 calc R . .
C90 C 0.9034(9) 0.7697(8) 1.0138(6) 0.092(5) Uani 1 1 d . . .
H90 H 0.9556 0.8134 1.0148 0.110 Uiso 1 1 calc R . .
C91 C 0.8690(9) 0.7370(8) 0.9815(4) 0.065(4) Uani 1 1 d . . .
H91 H 0.8988 0.7577 0.9588 0.078 Uiso 1 1 calc R . .
C92 C 0.7945(8) 0.6761(7) 0.9780(4) 0.047(3) Uani 1 1 d . . .
H92 H 0.7731 0.6576 0.9533 0.057 Uiso 1 1 calc R . .
C93 C 0.2729(9) 0.4274(6) 0.8391(3) 0.149(9) Uani 1 1 d G . .
H93 H 0.3087 0.4638 0.8571 0.179 Uiso 1 1 calc R . .
C94 C 0.1921(10) 0.3956(9) 0.8441(3) 0.121(7) Uani 1 1 d G . .
H94 H 0.1728 0.4103 0.8656 0.146 Uiso 1 1 calc R . .
C95 C 0.1396(6) 0.3423(9) 0.8177(5) 0.187(11) Uani 1 1 d G . .
H95 H 0.0844 0.3206 0.8211 0.224 Uiso 1 1 calc R . .
C96 C 0.1678(8) 0.3208(8) 0.7862(4) 0.238(16) Uani 1 1 d G . .
H96 H 0.1319 0.2843 0.7681 0.285 Uiso 1 1 calc R . .
C97 C 0.2485(9) 0.3525(8) 0.7812(3) 0.138(8) Uani 1 1 d G . .
H97 H 0.2678 0.3378 0.7597 0.166 Uiso 1 1 calc R . .
C98 C 0.3011(6) 0.4058(7) 0.8076(4) 0.106(6) Uani 1 1 d G . .
C99 C 0.3900(8) 0.4455(10) 0.8056(5) 0.096(6) Uani 1 1 d . . .
H99 H 0.4125 0.4648 0.8316 0.116 Uiso 1 1 calc R . .
C100 C 0.4207(10) 0.5189(9) 0.7775(4) 0.118(6) Uani 1 1 d . . .
H10A H 0.4784 0.5457 0.7759 0.178 Uiso 1 1 calc R . .
H10B H 0.4047 0.5557 0.7872 0.178 Uiso 1 1 calc R . .
H10C H 0.3980 0.5005 0.7521 0.178 Uiso 1 1 calc R . .
C101 C 0.4392(10) 0.3947(10) 0.7624(7) 0.109(7) Uani 1 1 d . . .
H101 H 0.4424 0.4350 0.7462 0.130 Uiso 1 1 calc R . .
N29 N 0.4683(4) 0.2895(6) 0.7754(2) 0.073(3) Uani 1 1 d GU . .
C102 C 0.4728(5) 0.3420(5) 0.7475(3) 0.087(5) Uani 1 1 d GU . .
C103 C 0.5044(6) 0.3423(7) 0.7119(3) 0.111(6) Uani 1 1 d GU . .
H103 H 0.5075 0.3781 0.6928 0.133 Uiso 1 1 calc R . .
C104 C 0.5313(6) 0.2900(8) 0.7043(3) 0.184(13) Uani 1 1 d GU . .
H104 H 0.5529 0.2902 0.6800 0.220 Uiso 1 1 calc R . .
C105 C 0.5267(6) 0.2376(7) 0.7323(4) 0.149(9) Uani 1 1 d GU . .
H105 H 0.5452 0.2019 0.7271 0.179 Uiso 1 1 calc R . .
C106 C 0.4952(5) 0.2373(5) 0.7678(3) 0.092(5) Uani 1 1 d GU . .
H106 H 0.4921 0.2014 0.7869 0.110 Uiso 1 1 calc R . .
C112 C 0.2782(14) 0.1597(12) 0.7494(5) 0.233(13) Uani 1 1 d GU . .
C111 C 0.2331(13) 0.1956(14) 0.7438(7) 0.347(19) Uani 1 1 d GU . .
H111 H 0.2082 0.2048 0.7648 0.416 Uiso 1 1 calc R . .
C110 C 0.2243(12) 0.2179(12) 0.7073(10) 0.39(2) Uani 1 1 d GU . .
H110 H 0.1935 0.2424 0.7034 0.470 Uiso 1 1 calc R . .
C109 C 0.2607(15) 0.2044(13) 0.6765(6) 0.304(15) Uani 1 1 d GU . .
H109 H 0.2547 0.2196 0.6516 0.365 Uiso 1 1 calc R . .
C108 C 0.3058(12) 0.1685(13) 0.6821(6) 0.312(16) Uani 1 1 d GU . .
H108 H 0.3306 0.1592 0.6611 0.375 Uiso 1 1 calc R . .
C107 C 0.3145(10) 0.1461(10) 0.7186(9) 0.233(12) Uani 1 1 d GU . .
H107 H 0.3453 0.1216 0.7225 0.279 Uiso 1 1 calc R . .
C113 C 0.2810(13) 0.131(2) 0.7834(6) 0.215(17) Uani 1 1 d . . .
H113 H 0.3292 0.1254 0.7833 0.258 Uiso 1 1 calc R . .
C114 C 0.2203(13) 0.0597(13) 0.7930(6) 0.159(9) Uani 1 1 d . . .
H11A H 0.2303 0.0443 0.8180 0.239 Uiso 1 1 calc R . .
H11B H 0.2149 0.0207 0.7739 0.239 Uiso 1 1 calc R . .
H11C H 0.1716 0.0622 0.7939 0.239 Uiso 1 1 calc R . .
C115 C 0.2480(11) 0.1920(10) 0.8342(6) 0.138(8) Uani 1 1 d . . .
H115 H 0.1966 0.1476 0.8314 0.166 Uiso 1 1 calc R . .
N31 N 0.3460(6) 0.3036(6) 0.8677(2) 0.067(3) Uani 1 1 d G . .
C116 C 0.2674(6) 0.2441(5) 0.8662(3) 0.117(6) Uani 1 1 d G . .
C117 C 0.2152(4) 0.2386(6) 0.8944(4) 0.113(7) Uani 1 1 d G . .
H117 H 0.1615 0.1979 0.8934 0.136 Uiso 1 1 calc R . .
C118 C 0.2414(7) 0.2926(8) 0.9242(3) 0.128(8) Uani 1 1 d G . .
H118 H 0.2057 0.2889 0.9435 0.154 Uiso 1 1 calc R . .
C119 C 0.3199(8) 0.3522(6) 0.9257(2) 0.093(5) Uani 1 1 d G . .
H119 H 0.3378 0.3892 0.9461 0.112 Uiso 1 1 calc R . .
C120 C 0.3722(5) 0.3577(5) 0.8975(3) 0.068(4) Uani 1 1 d G . .
H120 H 0.4258 0.3984 0.8985 0.082 Uiso 1 1 calc R . .
C121 C 0.6645(6) 0.4115(6) 1.0399(3) 0.036(3) Uani 1 1 d U . .
C122 C 0.5859(7) 0.3284(6) 1.1008(4) 0.049(3) Uani 1 1 d U . .
C123 C 0.6263(6) 0.5424(7) 0.9222(4) 0.043(3) Uani 1 1 d . . .
C124 C 0.6910(9) 0.6720(10) 0.8826(4) 0.084(5) Uani 1 1 d . . .
C125 C 0.6307(9) 0.5898(9) 0.8146(5) 0.083(5) Uani 1 1 d . . .
C126 C 0.5592(8) 0.4549(9) 0.8521(4) 0.063(4) Uani 1 1 d . . .
C127 C 0.5383(9) 0.5731(7) 0.8763(3) 0.061(4) Uani 1 1 d . . .
C128 C 0.4351(8) 0.1574(9) 0.8593(4) 0.069(5) Uani 1 1 d . . .
N17 N 0.5820(6) 0.6222(5) 1.0017(2) 0.039(2) Uani 1 1 d . . .
N18 N 0.5123(5) 0.4688(5) 1.0189(2) 0.042(2) Uani 1 1 d . . .
N19 N 0.6584(7) 0.5757(6) 1.0738(3) 0.060(3) Uani 1 1 d . . .
N20 N 0.7495(6) 0.6407(6) 1.0099(3) 0.055(3) Uani 1 1 d . . .
N21 N 0.6252(6) 0.5334(6) 0.9537(3) 0.060(3) Uani 1 1 d . . .
N22 N 0.6623(5) 0.4660(5) 1.0229(3) 0.047(3) Uani 1 1 d . . .
N23 N 0.7333(7) 0.7385(7) 0.8936(3) 0.082(4) Uani 1 1 d . . .
N24 N 0.4790(8) 0.5768(7) 0.8838(4) 0.108(5) Uani 1 1 d . . .
N25 N 0.6312(8) 0.6031(7) 0.7836(4) 0.100(4) Uani 1 1 d . . .
N26 N 0.5295(7) 0.3193(6) 1.1191(3) 0.079(4) Uani 1 1 d . . .
N27 N 0.5132(7) 0.3894(7) 0.8433(3) 0.062(3) Uani 1 1 d . . .
N28 N 0.4095(7) 0.3869(10) 0.7934(4) 0.110(6) Uani 1 1 d . . .
N30 N 0.3023(8) 0.2072(9) 0.8091(4) 0.113(5) Uani 1 1 d . . .
N32 N 0.4315(6) 0.2139(7) 0.8512(3) 0.086(4) Uani 1 1 d . . .
C129 C 0.655(4) 0.3073(15) 0.8431(7) 0.040(12) Uani 0.33 1 d PDU A -1
C130 C 0.6182(17) 0.2955(19) 0.8809(7) 0.056(9) Uani 0.33 1 d PDU A -1
C131 C 0.5784(15) 0.2796(16) 0.9191(9) 0.074(7) Uani 0.50 1 d PU A -2
C132 C 0.6105(14) 0.310(2) 0.9505(9) 0.113(10) Uani 0.50 1 d PDU A -3
N33 N 0.6667 0.3333 0.9172(4) 0.036(3) Uani 1 3 d SDU . .
C133 C 0.5342(8) 0.3077(9) 0.9420(5) 0.095(5) Uani 1 1 d DU . .
C134 C 0.001(4) -0.022(3) 0.4546(9) 0.050(14) Uani 0.33 1 d PDU B -4
C135 C 0.0463(17) 0.009(2) 0.4190(7) 0.059(9) Uani 0.33 1 d PDU B -4
C136 C 0.0583(14) 0.0280(16) 0.3519(7) 0.114(10) Uani 0.50 1 d PDU B -5
C137 C 0.0852(9) 0.0424(14) 0.3850(7) 0.076(8) Uani 0.50 1 d PDU B -6
C138 C 0.1298(8) 0.1102(8) 0.3585(4) 0.087(4) Uani 1 1 d DU . .
N34 N 0.0000 0.0000 0.3833(4) 0.032(3) Uani 1 3 d SDU . .
P1 P 0.3333 0.6667 0.2789(3) 0.085(2) Uani 1 3 d S . .
F1 F 0.4086(5) 0.7139(6) 0.3036(3) 0.149(4) Uani 1 1 d . . .
F2 F 0.3784(5) 0.7393(5) -0.0057(3) 0.139(4) Uani 1 1 d . . .
P2 P 0.3333 0.6667 0.0218(2) 0.081(2) Uani 1 3 d S . .
F3 F 0.4159(6) 0.6953(7) 0.0443(4) 0.192(5) Uani 1 1 d . . .
F4 F 0.3848(7) 0.6366(7) 0.2569(4) 0.211(6) 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'
P P 0.1023 0.0942 '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'
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
N2 Ni1 N6 93.4(4) . .
N2 Ni1 N5 94.2(4) . .
N6 Ni1 N5 94.8(4) . .
N2 Ni1 N3 94.8(4) . .
N6 Ni1 N3 171.7(4) . .
N5 Ni1 N3 85.2(4) . .
N2 Ni1 N4 170.6(4) . .
N6 Ni1 N4 92.3(4) . .
N5 Ni1 N4 92.7(4) . .
N3 Ni1 N4 79.4(3) . .
N2 Ni1 N1 76.8(4) . .
N6 Ni1 N1 83.6(4) . .
N5 Ni1 N1 170.8(4) . .
N3 Ni1 N1 97.7(3) . .
N4 Ni1 N1 96.4(4) . .
C58 Fe1 C58 91.3(5) 3 .
C58 Fe1 C58 91.3(5) 3 2
C58 Fe1 C58 91.3(5) . 2
C58 Fe1 C57 89.3(5) 3 .
C58 Fe1 C57 87.7(5) . .
C58 Fe1 C57 178.8(5) 2 .
C58 Fe1 C57 87.7(5) 3 3
C58 Fe1 C57 178.8(5) . 3
C58 Fe1 C57 89.3(5) 2 3
C57 Fe1 C57 91.6(4) . 3
C58 Fe1 C57 178.8(5) 3 2
C58 Fe1 C57 89.3(5) . 2
C58 Fe1 C57 87.7(5) 2 2
C57 Fe1 C57 91.6(4) . 2
C57 Fe1 C57 91.6(4) 3 2
N16 Ni2 N11 94.4(4) . .
N16 Ni2 N14 170.9(5) . .
N11 Ni2 N14 82.5(4) . .
N16 Ni2 N12 85.9(5) . .
N11 Ni2 N12 174.2(5) . .
N14 Ni2 N12 98.0(5) . .
N16 Ni2 N13 93.7(4) . .
N11 Ni2 N13 92.8(5) . .
N14 Ni2 N13 95.1(4) . .
N12 Ni2 N13 81.4(6) . .
N16 Ni2 N15 91.5(5) . .
N11 Ni2 N15 93.3(4) . .
N14 Ni2 N15 80.2(5) . .
N12 Ni2 N15 92.5(4) . .
N13 Ni2 N15 171.7(4) . .
C62 Fe2 C64 92.8(6) . 2
C62 Fe2 C61 86.3(6) . .
C64 Fe2 C61 85.5(6) 2 .
C62 Fe2 C63 90.1(5) . .
C64 Fe2 C63 176.4(6) 2 .
C61 Fe2 C63 92.5(5) . .
C62 Fe2 C59 92.8(5) . .
C64 Fe2 C59 95.0(5) 2 .
C61 Fe2 C59 179.0(6) . .
C63 Fe2 C59 87.0(5) . .
C62 Fe2 C60 177.9(6) . .
C64 Fe2 C60 88.8(6) 2 .
C61 Fe2 C60 95.1(6) . .
C63 Fe2 C60 88.3(5) . .
C59 Fe2 C60 85.7(5) . .
C2 C1 C6 120.0 . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 120.0(8) . .
C1 C6 C7 120.0(8) . .
C6 C7 N1 110.3(9) . .
C6 C7 C8 114.5(9) . .
N1 C7 C8 115.3(10) . .
N1 C9 C10 122.9(12) . .
N2 C10 C11 124.7(12) . .
N2 C10 C9 110.3(12) . .
C11 C10 C9 124.9(14) . .
C10 C11 C12 126.2(15) . .
C11 C12 C13 113.2(14) . .
C12 C13 C14 121.1(13) . .
C13 C14 N2 122.4(12) . .
C20 C15 C16 115.2(13) . .
C17 C16 C15 118.3(16) . .
C18 C17 C16 125(2) . .
C17 C18 C19 115(2) . .
C18 C19 C20 125.9(15) . .
C19 C20 C15 120.0(12) . .
C19 C20 C21 119.8(12) . .
C15 C20 C21 120.1(11) . .
N3 C21 C20 109.1(10) . .
N3 C21 C22 119.9(8) . .
C20 C21 C22 108.3(9) . .
N3 C23 C24 121.7(11) . .
N4 C24 C25 121.1(11) . .
N4 C24 C23 114.0(11) . .
C25 C24 C23 124.9(12) . .
C26 C25 C24 122.0(12) . .
C25 C26 C27 115.8(13) . .
C28 C27 C26 121.3(13) . .
N4 C28 C27 119.6(12) . .
C29 C34 C33 120.0 . .
C29 C34 C35 124(3) . .
C33 C34 C35 116(3) . .
C34 C29 C30 120.0 . .
C31 C30 C29 120.0 . .
C32 C31 C30 120.0 . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C36 C35 C34 105.4(19) . .
C36 C35 N12 103.1(14) . .
C34 C35 N12 105.9(13) . .
N12 C37 C38 130.0(16) . .
C39 C38 C37 129.3(18) . .
C39 C38 N13 119.6(15) . .
C37 C38 N13 110.7(16) . .
C40 C39 C38 117.3(19) . .
C39 C40 C41 130(2) . .
C42 C41 C40 107.6(18) . .
C41 C42 N13 132.4(18) . .
C44 C43 C48 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C47 C46 C45 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 C49 116.9(11) . .
C43 C48 C49 122.7(11) . .
N14 C49 C48 109.8(13) . .
N14 C49 C50 115.8(15) . .
C48 C49 C50 114.6(13) . .
N14 C51 C52 128.0(15) . .
C53 C52 N15 120.0 . .
C53 C52 C51 131.7(12) . .
N15 C52 C51 108.3(12) . .
C54 C53 C52 120.0 . .
C55 C54 C53 120.0 . .
C54 C55 C56 120.0 . .
N15 C56 C55 120.0 . .
C56 N15 C52 120.0 . .
C56 N15 Ni2 125.1(8) . .
C52 N15 Ni2 114.8(8) . .
N6 C57 Fe1 174.6(10) . .
N10 C58 Fe1 175.2(11) . .
N5 C59 Fe2 173.7(12) . .
N7 C60 Fe2 174.5(17) . .
N9 C61 Fe2 178.5(15) . .
N11 C62 Fe2 174.0(12) . .
N8 C63 Fe2 174.1(13) . .
N16 C64 Fe2 176.5(15) . 3
C9 N1 C7 125.0(11) . .
C9 N1 Ni1 109.4(8) . .
C7 N1 Ni1 123.8(8) . .
C10 N2 C14 112.1(11) . .
C10 N2 Ni1 119.6(8) . .
C14 N2 Ni1 127.9(9) . .
C23 N3 C21 116.3(10) . .
C23 N3 Ni1 112.0(8) . .
C21 N3 Ni1 130.0(7) . .
C28 N4 C24 119.9(10) . .
C28 N4 Ni1 126.9(8) . .
C24 N4 Ni1 112.8(7) . .
C59 N5 Ni1 164.9(11) . .
C57 N6 Ni1 158.0(10) . .
C62 N11 Ni2 160.5(10) . .
C37 N12 C35 124.4(14) . .
C37 N12 Ni2 107.3(11) . .
C35 N12 Ni2 128.2(10) . .
C42 N13 C38 112.7(13) . .
C42 N13 Ni2 137.0(13) . .
C38 N13 Ni2 110.3(11) . .
C51 N14 C49 122.1(14) . .
C51 N14 Ni2 108.0(10) . .
C49 N14 Ni2 128.4(11) . .
C64 N16 Ni2 163.1(13) . .
N22 Ni3 N20 93.8(3) . .
N22 Ni3 N21 94.4(4) . .
N20 Ni3 N21 93.1(4) . .
N22 Ni3 N18 91.9(4) . .
N20 Ni3 N18 172.6(4) . .
N21 Ni3 N18 91.2(3) . .
N22 Ni3 N17 170.2(4) . .
N20 Ni3 N17 96.0(4) . .
N21 Ni3 N17 84.6(4) . .
N18 Ni3 N17 78.4(4) . .
N22 Ni3 N19 83.6(3) . .
N20 Ni3 N19 79.8(5) . .
N21 Ni3 N19 172.4(4) . .
N18 Ni3 N19 96.2(4) . .
N17 Ni3 N19 98.7(3) . .
N27 Ni4 N29 93.5(4) . .
N27 Ni4 N28 82.6(5) . .
N29 Ni4 N28 83.7(5) . .
N27 Ni4 N31 94.2(4) . .
N29 Ni4 N31 170.9(4) . .
N28 Ni4 N31 92.4(5) . .
N27 Ni4 N32 95.1(4) . .
N29 Ni4 N32 91.0(5) . .
N28 Ni4 N32 174.1(5) . .
N31 Ni4 N32 93.2(4) . .
N27 Ni4 N30 171.9(5) . .
N29 Ni4 N30 94.4(4) . .
N28 Ni4 N30 96.5(6) . .
N31 Ni4 N30 77.7(5) . .
N32 Ni4 N30 86.5(5) . .
C122 Fe3 C122 90.4(5) 2_655 3_665
C122 Fe3 C122 90.4(5) 2_655 .
C122 Fe3 C122 90.4(5) 3_665 .
C122 Fe3 C121 88.1(4) 2_655 3_665
C122 Fe3 C121 90.2(4) 3_665 3_665
C122 Fe3 C121 178.4(4) . 3_665
C122 Fe3 C121 90.2(4) 2_655 2_655
C122 Fe3 C121 178.4(4) 3_665 2_655
C122 Fe3 C121 88.1(5) . 2_655
C121 Fe3 C121 91.3(4) 3_665 2_655
C122 Fe3 C121 178.4(5) 2_655 .
C122 Fe3 C121 88.1(5) 3_665 .
C122 Fe3 C121 90.2(4) . .
C121 Fe3 C121 91.3(4) 3_665 .
C121 Fe3 C121 91.3(4) 2_655 .
C124 Fe4 C127 90.9(6) . .
C124 Fe4 C128 88.0(7) . 3_665
C127 Fe4 C128 178.3(6) . 3_665
C124 Fe4 C125 95.1(6) . .
C127 Fe4 C125 92.6(6) . .
C128 Fe4 C125 86.2(6) 3_665 .
C124 Fe4 C123 86.3(5) . .
C127 Fe4 C123 87.9(5) . .
C128 Fe4 C123 93.3(5) 3_665 .
C125 Fe4 C123 178.5(6) . .
C124 Fe4 C126 178.4(6) . .
C127 Fe4 C126 87.8(5) . .
C128 Fe4 C126 93.2(6) 3_665 .
C125 Fe4 C126 84.1(6) . .
C123 Fe4 C126 94.5(5) . .
C70 C65 C66 116.8(15) . .
C67 C66 C65 121.1(16) . .
C68 C67 C66 118.1(18) . .
C67 C68 C69 125(2) . .
C68 C69 C70 117.0(17) . .
C65 C70 C69 121.2(13) . .
C65 C70 C71 119.3(13) . .
C69 C70 C71 119.5(12) . .
N17 C71 C72 114.5(9) . .
N17 C71 C70 111.3(9) . .
C72 C71 C70 109.0(9) . .
N17 C73 C74 120.8(11) . .
N18 C74 C75 122.8(12) . .
N18 C74 C73 115.4(12) . .
C75 C74 C73 121.6(12) . .
C74 C75 C76 120.0(14) . .
C75 C76 C77 119.6(13) . .
C78 C77 C76 114.5(13) . .
N18 C78 C77 124.8(13) . .
C80 C79 C84 120.0 . .
C79 C80 C81 120.0 . .
C82 C81 C80 120.0 . .
C81 C82 C83 120.0 . .
C84 C83 C82 120.0 . .
C83 C84 C79 120.0 . .
C83 C84 C85 115.7(10) . .
C79 C84 C85 124.3(10) . .
C84 C85 N19 107.7(10) . .
C84 C85 C86 113.1(10) . .
N19 C85 C86 111.0(10) . .
N19 C87 C88 123.6(12) . .
N20 C88 C89 121.8(15) . .
N20 C88 C87 113.5(11) . .
C89 C88 C87 124.7(14) . .
C88 C89 C90 120.3(15) . .
C91 C90 C89 115.5(15) . .
C90 C91 C92 125.2(15) . .
C91 C92 N20 120.3(12) . .
C94 C93 C98 120.0 . .
C95 C94 C93 120.0 . .
C94 C95 C96 120.0 . .
C97 C96 C95 120.0 . .
C96 C97 C98 120.0 . .
C97 C98 C93 120.0 . .
C97 C98 C99 125.7(12) . .
C93 C98 C99 114.3(12) . .
N28 C99 C98 107.4(13) . .
N28 C99 C100 113.8(14) . .
C98 C99 C100 108.2(12) . .
N28 C101 C102 124(2) . .
C102 N29 C106 120.0 . .
C102 N29 Ni4 111.3(7) . .
C106 N29 Ni4 128.6(7) . .
N29 C102 C103 120.0 . .
N29 C102 C101 110.9(12) . .
C103 C102 C101 129.1(12) . .
C104 C103 C102 120.0 . .
C105 C104 C103 120.0 . .
C104 C105 C106 120.0 . .
C105 C106 N29 120.0 . .
C113 C112 C111 121(3) . .
C113 C112 C107 119(3) . .
C111 C112 C107 120.0 . .
C112 C111 C110 120.0 . .
C109 C110 C111 120.0 . .
C110 C109 C108 120.0 . .
C109 C108 C107 120.0 . .
C108 C107 C112 120.0 . .
C112 C113 C114 117(2) . .
C112 C113 N30 99(3) . .
C114 C113 N30 120(2) . .
N30 C115 C116 118.2(14) . .
C116 N31 C120 120.0 . .
C116 N31 Ni4 114.2(7) . .
C120 N31 Ni4 125.8(7) . .
C117 C116 N31 120.0 . .
C117 C116 C115 125.5(11) . .
N31 C116 C115 114.5(11) . .
C116 C117 C118 120.0 . .
C119 C118 C117 120.0 . .
C120 C119 C118 120.0 . .
C119 C120 N31 120.0 . .
N22 C121 Fe3 174.4(9) . .
N26 C122 Fe3 174.6(11) . .
N21 C123 Fe4 174.6(11) . .
N23 C124 Fe4 176.1(14) . .
N25 C125 Fe4 179.0(17) . .
N27 C126 Fe4 174.7(12) . .
N24 C127 Fe4 176.2(11) . .
N32 C128 Fe4 173.8(13) . 2_655
C73 N17 C71 122.1(9) . .
C73 N17 Ni3 111.3(7) . .
C71 N17 Ni3 125.5(7) . .
C74 N18 C78 118.0(11) . .
C74 N18 Ni3 113.7(8) . .
C78 N18 Ni3 128.3(9) . .
C87 N19 C85 126.2(11) . .
C87 N19 Ni3 107.7(9) . .
C85 N19 Ni3 124.4(8) . .
C88 N20 C92 116.7(12) . .
C88 N20 Ni3 114.9(9) . .
C92 N20 Ni3 128.2(9) . .
C123 N21 Ni3 163.8(11) . .
C121 N22 Ni3 158.2(8) . .
C126 N27 Ni4 159.3(11) . .
C101 N28 C99 118.0(19) . .
C101 N28 Ni4 110.4(15) . .
C99 N28 Ni4 130.5(11) . .
C115 N30 C113 111.4(16) . .
C115 N30 Ni4 114.9(11) . .
C113 N30 Ni4 127.4(11) . .
C128 N32 Ni4 165.7(11) . .
C129 C130 N33 122(3) . .
C133 C131 N33 116.4(19) . .
C133 C132 N33 115(2) . .
C131 N33 C131 119.8(2) 2_655 .
C131 N33 C131 119.8(2) 2_655 3_665
C131 N33 C131 119.8(2) . 3_665
C131 N33 C132 49.4(14) 2_655 2_655
C131 N33 C132 99(2) . 2_655
C131 N33 C132 113.3(17) 3_665 2_655
C131 N33 C132 99(2) 2_655 3_665
C131 N33 C132 113.3(17) . 3_665
C131 N33 C132 49.4(14) 3_665 3_665
C132 N33 C132 66.6(17) 2_655 3_665
C131 N33 C132 113.3(17) 2_655 .
C131 N33 C132 49.4(14) . .
C131 N33 C132 99(2) 3_665 .
C132 N33 C132 66.6(17) 2_655 .
C132 N33 C132 66.6(17) 3_665 .
C131 N33 C130 59.0(14) 2_655 2_655
C131 N33 C130 113.7(19) . 2_655
C131 N33 C130 103(2) 3_665 2_655
C132 N33 C130 108.3(16) 2_655 2_655
C132 N33 C130 132.9(18) 3_665 2_655
C132 N33 C130 158(2) . 2_655
C131 N33 C130 103(2) 2_655 .
C131 N33 C130 59.0(14) . .
C131 N33 C130 113.7(19) 3_665 .
C132 N33 C130 132.9(18) 2_655 .
C132 N33 C130 158(2) 3_665 .
C132 N33 C130 108.3(16) . .
C130 N33 C130 58(2) 2_655 .
C131 N33 C130 113.7(19) 2_655 3_665
C131 N33 C130 103(2) . 3_665
C131 N33 C130 59.0(14) 3_665 3_665
C132 N33 C130 158(2) 2_655 3_665
C132 N33 C130 108.3(16) 3_665 3_665
C132 N33 C130 132.9(17) . 3_665
C130 N33 C130 58(2) 2_655 3_665
C130 N33 C130 58(2) . 3_665
C131 C133 C132 50.1(14) . .
C134 C135 N34 117(3) . .
N34 C136 C138 114.1(16) . .
N34 C137 C138 118.7(15) . .
C137 C138 C136 48.6(13) . .
C137 N34 C137 119.83(17) . 2
C137 N34 C137 119.83(17) . 3
C137 N34 C137 119.83(17) 2 3
C137 N34 C136 110.6(14) . 2
C137 N34 C136 50.4(14) 2 2
C137 N34 C136 112(2) 3 2
C137 N34 C136 50.4(14) . .
C137 N34 C136 112(2) 2 .
C137 N34 C136 110.6(14) 3 .
C136 N34 C136 70.7(19) 2 .
C137 N34 C136 112(2) . 3
C137 N34 C136 110.6(14) 2 3
C137 N34 C136 50.4(14) 3 3
C136 N34 C136 70.7(19) 2 3
C136 N34 C136 70.7(19) . 3
C137 N34 C135 56.2(14) . .
C137 N34 C135 112.3(19) 2 .
C137 N34 C135 94(2) 3 .
C136 N34 C135 153(2) 2 .
C136 N34 C135 105.6(18) . .
C136 N34 C135 134.4(18) 3 .
C137 N34 C135 94(2) . 2
C137 N34 C135 56.2(14) 2 2
C137 N34 C135 112.3(19) 3 2
C136 N34 C135 105.6(18) 2 2
C136 N34 C135 134.4(18) . 2
C136 N34 C135 153(2) 3 2
C135 N34 C135 57(2) . 2
C137 N34 C135 112.3(19) . 3
C137 N34 C135 94(2) 2 3
C137 N34 C135 56.2(14) 3 3
C136 N34 C135 134.4(18) 2 3
C136 N34 C135 153(2) . 3
C136 N34 C135 105.6(18) 3 3
C135 N34 C135 57(2) . 3
C135 N34 C135 57(2) 2 3
F1 P1 F1 92.0(7) 2_665 .
F1 P1 F1 92.0(7) 2_665 3_565
F1 P1 F1 92.0(7) . 3_565
F1 P1 F4 84.4(7) 2_665 2_665
F1 P1 F4 84.7(6) . 2_665
F1 P1 F4 175.1(9) 3_565 2_665
F1 P1 F4 84.7(6) 2_665 3_565
F1 P1 F4 175.1(9) . 3_565
F1 P1 F4 84.4(7) 3_565 3_565
F4 P1 F4 98.6(8) 2_665 3_565
F1 P1 F4 175.1(9) 2_665 .
F1 P1 F4 84.4(7) . .
F1 P1 F4 84.7(6) 3_565 .
F4 P1 F4 98.6(8) 2_665 .
F4 P1 F4 98.6(8) 3_565 .
F2 P2 F2 86.4(7) 2_665 .
F2 P2 F2 86.4(7) 2_665 3_565
F2 P2 F2 86.4(7) . 3_565
F2 P2 F3 88.5(6) 2_665 2_665
F2 P2 F3 86.1(6) . 2_665
F2 P2 F3 171.1(8) 3_565 2_665
F2 P2 F3 171.1(8) 2_665 .
F2 P2 F3 88.5(6) . .
F2 P2 F3 86.1(6) 3_565 .
F3 P2 F3 98.4(7) 2_665 .
F2 P2 F3 86.1(6) 2_665 3_565
F2 P2 F3 171.1(8) . 3_565
F2 P2 F3 88.5(6) 3_565 3_565
F3 P2 F3 98.4(7) 2_665 3_565
F3 P2 F3 98.4(7) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.001(11) .
Ni1 N6 2.031(10) .
Ni1 N5 2.063(11) .
Ni1 N3 2.081(9) .
Ni1 N4 2.113(9) .
Ni1 N1 2.168(9) .
Fe1 C58 1.904(12) 3
Fe1 C58 1.904(12) .
Fe1 C58 1.904(12) 2
Fe1 C57 1.967(15) .
Fe1 C57 1.967(15) 3
Fe1 C57 1.967(15) 2
Ni2 N16 2.040(14) .
Ni2 N11 2.101(12) .
Ni2 N14 2.114(12) .
Ni2 N12 2.120(12) .
Ni2 N13 2.137(12) .
Ni2 N15 2.140(8) .
Fe2 C62 1.893(13) .
Fe2 C64 1.904(18) 2
Fe2 C61 1.929(15) .
Fe2 C63 1.983(17) .
Fe2 C59 1.991(14) .
Fe2 C60 2.12(2) .
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 1.478(12) .
C7 N1 1.496(13) .
C7 C8 1.510(14) .
C9 N1 1.269(13) .
C9 C10 1.424(16) .
C10 N2 1.337(14) .
C10 C11 1.338(16) .
C11 C12 1.341(17) .
C12 C13 1.385(17) .
C13 C14 1.413(15) .
C14 N2 1.421(14) .
C15 C20 1.412(15) .
C15 C16 1.493(19) .
C16 C17 1.38(2) .
C17 C18 1.35(3) .
C18 C19 1.37(2) .
C19 C20 1.368(15) .
C20 C21 1.520(14) .
C21 N3 1.444(12) .
C21 C22 1.606(14) .
C23 N3 1.273(12) .
C23 C24 1.465(15) .
C24 N4 1.337(12) .
C24 C25 1.385(14) .
C25 C26 1.318(14) .
C26 C27 1.417(16) .
C27 C28 1.387(15) .
C28 N4 1.315(12) .
C34 C29 1.3900 .
C34 C33 1.3900 .
C34 C35 1.561(15) .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C35 C36 1.494(15) .
C35 N12 1.554(14) .
C37 N12 1.277(17) .
C37 C38 1.412(19) .
C38 C39 1.348(19) .
C38 N13 1.454(17) .
C39 C40 1.25(2) .
C40 C41 1.45(2) .
C41 C42 1.27(2) .
C42 N13 1.356(16) .
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 1.539(17) .
C49 N14 1.462(17) .
C49 C50 1.528(19) .
C51 N14 1.307(18) .
C51 C52 1.474(18) .
C52 C53 1.3900 .
C52 N15 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 N15 1.3900 .
C57 N6 1.163(12) .
C58 N10 1.152(11) .
C59 N5 1.088(12) .
C60 N7 1.056(18) .
C61 N9 1.165(15) .
C62 N11 1.160(13) .
C63 N8 1.169(15) .
C64 N16 1.197(16) .
C64 Fe2 1.904(18) 3
Ni3 N22 2.028(9) .
Ni3 N20 2.075(11) .
Ni3 N21 2.082(10) .
Ni3 N18 2.100(9) .
Ni3 N17 2.133(8) .
Ni3 N19 2.206(10) .
Ni4 N27 1.961(12) .
Ni4 N29 2.049(8) .
Ni4 N28 2.068(18) .
Ni4 N31 2.080(7) .
Ni4 N32 2.089(14) .
Ni4 N30 2.107(13) .
Fe3 C122 1.874(13) 2_655
Fe3 C122 1.874(14) 3_665
Fe3 C122 1.874(13) .
Fe3 C121 1.880(12) 3_665
Fe3 C121 1.880(13) 2_655
Fe3 C121 1.880(12) .
Fe4 C124 1.849(16) .
Fe4 C127 1.850(15) .
Fe4 C128 1.882(15) 3_665
Fe4 C125 1.929(16) .
Fe4 C123 1.947(13) .
Fe4 C126 2.011(17) .
C65 C70 1.375(15) .
C65 C66 1.428(19) .
C66 C67 1.38(2) .
C67 C68 1.33(2) .
C68 C69 1.345(18) .
C69 C70 1.429(16) .
C70 C71 1.543(15) .
C71 N17 1.445(12) .
C71 C72 1.541(15) .
C73 N17 1.275(11) .
C73 C74 1.452(15) .
C74 N18 1.315(12) .
C74 C75 1.344(15) .
C75 C76 1.355(15) .
C76 C77 1.414(16) .
C77 C78 1.386(15) .
C78 N18 1.319(13) .
C79 C80 1.3900 .
C79 C84 1.3900 .
C80 C81 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.455(13) .
C85 N19 1.465(14) .
C85 C86 1.491(14) .
C87 N19 1.285(14) .
C87 C88 1.487(17) .
C88 N20 1.354(15) .
C88 C89 1.376(17) .
C89 C90 1.412(18) .
C90 C91 1.307(18) .
C91 C92 1.351(15) .
C92 N20 1.379(14) .
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 1.512(15) .
C99 N28 1.444(19) .
C99 C100 1.590(19) .
C101 N28 1.20(2) .
C101 C102 1.566(18) .
N29 C102 1.3900 .
N29 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C112 C113 1.33(3) .
C112 C111 1.3900 .
C112 C107 1.3900 .
C111 C110 1.3900 .
C110 C109 1.3900 .
C109 C108 1.3900 .
C108 C107 1.3900 .
C113 C114 1.35(3) .
C113 N30 1.61(3) .
C115 N30 1.294(18) .
C115 C116 1.434(18) .
N31 C116 1.3900 .
N31 C120 1.3900 .
C116 C117 1.3900 .
C117 C118 1.3900 .
C118 C119 1.3900 .
C119 C120 1.3900 .
C121 N22 1.242(12) .
C122 N26 1.212(13) .
C123 N21 1.119(11) .
C124 N23 1.204(14) .
C125 N25 1.117(15) .
C126 N27 1.182(14) .
C127 N24 1.226(16) .
C128 N32 1.178(14) .
C128 Fe4 1.882(14) 2_655
C129 C130 1.47(2) .
C130 N33 1.541(17) .
C131 C133 1.47(3) .
C131 N33 1.51(2) .
C132 C133 1.502(17) .
C132 N33 1.51(3) .
N33 C131 1.51(2) 2_655
N33 C131 1.51(2) 3_665
N33 C132 1.51(3) 2_655
N33 C132 1.51(3) 3_665
N33 C130 1.541(18) 2_655
N33 C130 1.541(18) 3_665
C134 C135 1.47(2) .
C135 N34 1.504(17) .
C136 N34 1.479(17) .
C136 C138 1.533(17) .
C137 N34 1.445(16) .
C137 C138 1.493(17) .
N34 C137 1.445(16) 2
N34 C137 1.445(16) 3
N34 C136 1.479(17) 2
N34 C136 1.479(17) 3
N34 C135 1.504(17) 2
N34 C135 1.504(17) 3
P1 F1 1.552(10) 2_665
P1 F1 1.552(10) .
P1 F1 1.552(10) 3_565
P1 F4 1.597(10) 2_665
P1 F4 1.597(10) 3_565
P1 F4 1.597(10) .
F2 P2 1.574(10) .
P2 F2 1.574(10) 2_665
P2 F2 1.574(10) 3_565
P2 F3 1.626(10) 2_665
P2 F3 1.626(10) .
P2 F3 1.626(10) 3_565
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 -0.017 -0.013 -0.294 2165 491 ' Corresponds to 22 (CH3OH) and 12 (H2O) '
2 -0.084 0.665 0.151 68 23 ' Corresponds to 3 (H2O) '
3 0.334 0.251 0.151 68 23 ' Corresponds to 3 (H2O) '
4 0.333 0.667 0.151 34 7 ' Corresponds to 1 (H2O) '
5 0.667 0.333 0.348 375 106 ' Corresponds to 6 (CH3OH) '
6 0.667 0.333 0.636 7 2 ' '
7 0.749 0.083 0.151 68 23 ' Corresponds to 3 (H2O) '
