#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337879.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_4337879
loop_
_publ_author_name
'Zhang, Daopeng'
'Si, Weijiang'
'Wang, Ping'
'Chen, Xia'
'Jiang, Jianzhuang'
_publ_section_title
;
 1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors:
 Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3494
_journal_paper_doi               10.1021/ic4029386
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C57 H80 Fe2 N24 Ni3 O7'
_chemical_formula_weight         1501.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.772(2)
_cell_angle_beta                 91.718(2)
_cell_angle_gamma                105.780(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2260(16)
_cell_length_b                   16.255(2)
_cell_length_c                   19.936(3)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.124
_cell_measurement_theta_min      2.438
_cell_volume                     3450.1(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17260
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.7929
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0630
_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)+(0.1206P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                8330
_reflns_number_total             12042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029386_si_003.cif
_cod_data_source_block           Fe
_cod_depositor_comments
'Adding full bibliography for 4337877--4337881.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.0000 0.0000 0.0000 0.0309(2) Uani 1 2 d S
Fe2 Fe 0.0000 0.0000 0.5000 0.0312(2) Uani 1 2 d S
Fe3 Fe 0.68804(7) 0.43095(5) 0.74800(4) 0.0411(2) Uani 1 1 d .
Ni1 Ni -0.14086(6) -0.32770(4) -0.05645(3) 0.03548(19) Uani 1 1 d .
Ni2 Ni 0.05959(6) -0.01068(4) 0.24981(3) 0.03866(19) Uani 1 1 d .
Ni3 Ni 0.38924(7) 0.25547(5) 0.55371(4) 0.0528(2) Uani 1 1 d .
O1 O 0.3705(7) 0.9990(5) 0.1149(4) 0.141(3) Uani 1 1 d .
H201 H 0.4088 0.9661 0.0972 0.169 Uiso 1 1 d R
H1O1 H 0.3043 0.9833 0.0917 0.169 Uiso 1 1 d R
O2 O 0.2963(8) 0.6097(5) 0.7690(4) 0.151(3) Uani 1 1 d .
H1O2 H 0.3185 0.5940 0.8050 0.181 Uiso 1 1 d R
H2O2 H 0.3372 0.5882 0.7393 0.181 Uiso 1 1 d R
O3 O 0.5949(8) 0.2202(6) 0.2183(5) 0.171(4) Uani 1 1 d .
H1O3 H 0.5165 0.2100 0.2177 0.205 Uiso 1 1 d R
H2O3 H 0.6566 0.2546 0.2397 0.205 Uiso 1 1 d R
O4 O 0.5795(7) 0.1224(5) 0.0810(6) 0.199(5) Uani 1 1 d .
H1O4 H 0.5207 0.0756 0.0750 0.239 Uiso 1 1 d R
H2O4 H 0.5732 0.1512 0.1194 0.239 Uiso 1 1 d R
O5 O 0.4217(10) 0.8372(7) 0.0882(7) 0.238(6) Uani 1 1 d .
H1O5 H 0.4143 0.8026 0.0508 0.285 Uiso 1 1 d R
H2O5 H 0.4470 0.8141 0.1192 0.285 Uiso 1 1 d R
O6 O 0.8733(10) 0.3372(11) 0.5033(13) 0.60(3) Uani 1 1 d .
H106 H 0.9258 0.3737 0.4705 0.718 Uiso 1 1 d R
H206 H 0.8929 0.3941 0.5191 0.718 Uiso 1 1 d R
O7 O 0.1012(11) 0.5673(12) 0.6752(8) 0.377(13) Uani 1 1 d .
H1O7 H 0.0567 0.5846 0.7026 0.452 Uiso 1 1 d R
H2O7 H 0.1631 0.5930 0.7008 0.452 Uiso 1 1 d R
N1 N -0.0869(4) -0.1968(3) -0.0045(2) 0.0481(11) Uani 1 1 d .
N2 N 0.0820(4) 0.0273(3) 0.1521(2) 0.0475(11) Uani 1 1 d .
N3 N -0.2537(6) 0.0217(5) 0.0366(3) 0.091(2) Uani 1 1 d .
N4 N -0.1429(4) -0.3777(2) 0.02606(19) 0.0331(9) Uani 1 1 d .
N5 N -0.1381(7) -0.2792(4) -0.1431(3) 0.0771(18) Uani 1 1 d .
H5A H -0.1643 -0.3324 -0.1697 0.092 Uiso 1 1 calc R
N6 N 0.0394(4) -0.3323(3) -0.0456(2) 0.0438(11) Uani 1 1 d .
N7 N -0.3207(4) -0.3415(3) -0.0332(3) 0.0521(12) Uani 1 1 d .
N8 N -0.0573(5) -0.1237(3) 0.1983(2) 0.0469(11) Uani 1 1 d .
N9 N 0.2221(5) -0.0384(4) 0.2446(3) 0.0607(14) Uani 1 1 d .
H9 H 0.2494 -0.0238 0.2044 0.073 Uiso 1 1 calc R
N10 N 0.1151(5) 0.1139(3) 0.3027(2) 0.0520(13) Uani 1 1 d .
N11 N -0.0944(5) 0.0192(3) 0.2502(2) 0.0464(11) Uani 1 1 d .
N12 N 0.0334(5) -0.0469(3) 0.3478(2) 0.0494(12) Uani 1 1 d .
N13 N 0.2233(5) 0.1606(3) 0.5098(2) 0.0602(14) Uani 1 1 d .
N14 N -0.1789(8) 0.0989(6) 0.4599(4) 0.124(3) Uani 1 1 d .
N15 N 0.4918(7) 0.1907(4) 0.5065(5) 0.102(3) Uani 1 1 d .
N16 N 0.4219(6) 0.3144(4) 0.4755(3) 0.0709(16) Uani 1 1 d .
N17 N 0.2854(8) 0.3511(8) 0.5705(6) 0.123(4) Uani 1 1 d .
N18 N 0.3539(9) 0.2156(6) 0.6412(4) 0.128(4) Uani 1 1 d .
H18 H 0.4208 0.2507 0.6682 0.154 Uiso 1 1 calc R
N19 N 0.5520(5) 0.3441(3) 0.6093(2) 0.0569(13) Uani 1 1 d .
N20 N 0.8270(9) 0.5883(6) 0.6888(5) 0.149(4) Uani 1 1 d .
N21 N 0.4600(6) 0.4990(4) 0.7703(3) 0.0756(17) Uani 1 1 d .
N22 N 0.5678(7) 0.2656(4) 0.8056(4) 0.093(2) Uani 1 1 d .
N23 N 0.9187(7) 0.3629(6) 0.7288(4) 0.102(2) Uani 1 1 d .
N24 N 0.8018(5) 0.5455(3) 0.8839(2) 0.0511(12) Uani 1 1 d .
C1 C -0.0547(5) -0.1224(3) 0.0007(2) 0.0378(11) Uani 1 1 d .
C2 C 0.0535(5) 0.0194(3) 0.0951(2) 0.0370(11) Uani 1 1 d .
C3 C -0.1600(6) 0.0126(4) 0.0238(3) 0.0502(14) Uani 1 1 d .
C4 C -0.0385(5) -0.3921(3) 0.0479(2) 0.0413(12) Uani 1 1 d .
C5 C -0.0382(7) -0.4315(4) 0.1043(3) 0.0635(18) Uani 1 1 d .
H5 H 0.0338 -0.4420 0.1207 0.076 Uiso 1 1 calc R
C6 C -0.2506(7) -0.4392(4) 0.1135(3) 0.069(2) Uani 1 1 d .
H6 H -0.3226 -0.4539 0.1362 0.082 Uiso 1 1 calc R
C7 C -0.2473(5) -0.3998(3) 0.0547(3) 0.0472(13) Uani 1 1 d .
C8 C -0.3493(6) -0.3750(4) 0.0199(4) 0.0588(17) Uani 1 1 d .
C9 C -0.4743(7) -0.3923(5) 0.0493(5) 0.094(3) Uani 1 1 d .
H9A H -0.4692 -0.3519 0.0905 0.141 Uiso 1 1 calc R
H9B H -0.4984 -0.4503 0.0590 0.141 Uiso 1 1 calc R
H9C H -0.5347 -0.3855 0.0170 0.141 Uiso 1 1 calc R
C10 C -0.4036(7) -0.3137(5) -0.0752(5) 0.090(3) Uani 1 1 d .
H10A H -0.4793 -0.3608 -0.0864 0.108 Uiso 1 1 calc R
H10B H -0.4252 -0.2655 -0.0485 0.108 Uiso 1 1 calc R
C11 C -0.3598(12) -0.2880(9) -0.1365(6) 0.138(4) Uani 1 1 d .
H11A H -0.3992 -0.3382 -0.1707 0.166 Uiso 1 1 calc R
H11B H -0.4014 -0.2446 -0.1434 0.166 Uiso 1 1 calc R
C12 C -0.2425(11) -0.2564(8) -0.1597(6) 0.129(4) Uani 1 1 d .
H12A H -0.2541 -0.2686 -0.2090 0.155 Uiso 1 1 calc R
H12B H -0.2211 -0.1938 -0.1471 0.155 Uiso 1 1 calc R
C13 C -0.0236(10) -0.2584(8) -0.1702(5) 0.117(4) Uani 1 1 d .
H13A H -0.0404 -0.2816 -0.2184 0.140 Uiso 1 1 calc R
H13B H 0.0000 -0.1958 -0.1668 0.140 Uiso 1 1 calc R
C14 C 0.0818(11) -0.2777(8) -0.1517(5) 0.127(4) Uani 1 1 d .
H14A H 0.1470 -0.2280 -0.1598 0.152 Uiso 1 1 calc R
H14B H 0.0850 -0.3246 -0.1874 0.152 Uiso 1 1 calc R
C15 C 0.1298(6) -0.3000(5) -0.0937(4) 0.0723(19) Uani 1 1 d .
H15A H 0.1921 -0.2493 -0.0698 0.087 Uiso 1 1 calc R
H15B H 0.1713 -0.3440 -0.1082 0.087 Uiso 1 1 calc R
C16 C 0.0669(5) -0.3618(3) 0.0056(3) 0.0425(12) Uani 1 1 d .
C17 C 0.1912(6) -0.3676(5) 0.0264(4) 0.075(2) Uani 1 1 d .
H17A H 0.2440 -0.3586 -0.0104 0.112 Uiso 1 1 calc R
H17B H 0.1844 -0.4240 0.0377 0.112 Uiso 1 1 calc R
H17C H 0.2260 -0.3241 0.0654 0.112 Uiso 1 1 calc R
C18 C -0.0958(7) 0.0962(4) 0.2819(3) 0.0576(17) Uani 1 1 d .
C19 C -0.2040(9) 0.1221(6) 0.2775(4) 0.083(2) Uani 1 1 d .
H19 H -0.2079 0.1759 0.2994 0.099 Uiso 1 1 calc R
C20 C -0.3044(9) 0.0646(7) 0.2393(5) 0.093(3) Uani 1 1 d .
H20 H -0.3781 0.0800 0.2361 0.112 Uiso 1 1 calc R
C21 C -0.3002(7) -0.0143(6) 0.2057(4) 0.078(2) Uani 1 1 d .
H21 H -0.3688 -0.0518 0.1792 0.093 Uiso 1 1 calc R
C22 C -0.1915(5) -0.0363(4) 0.2125(3) 0.0505(14) Uani 1 1 d .
C23 C -0.1646(6) -0.1181(4) 0.1825(3) 0.0509(15) Uani 1 1 d .
C24 C -0.2648(7) -0.1874(5) 0.1398(4) 0.085(2) Uani 1 1 d .
H24A H -0.2568 -0.1821 0.0927 0.128 Uiso 1 1 calc R
H24B H -0.3442 -0.1815 0.1525 0.128 Uiso 1 1 calc R
H24C H -0.2579 -0.2432 0.1465 0.128 Uiso 1 1 calc R
C25 C -0.0163(7) -0.2000(4) 0.1786(3) 0.0652(18) Uani 1 1 d .
H25A H -0.0557 -0.2289 0.1341 0.078 Uiso 1 1 calc R
H25B H -0.0436 -0.2394 0.2106 0.078 Uiso 1 1 calc R
C26 C 0.1218(7) -0.1815(5) 0.1760(4) 0.075(2) Uani 1 1 d .
H26A H 0.1446 -0.1517 0.1377 0.090 Uiso 1 1 calc R
H26B H 0.1399 -0.2369 0.1656 0.090 Uiso 1 1 calc R
C27 C 0.2075(8) -0.1296(6) 0.2369(5) 0.094(3) Uani 1 1 d .
H27A H 0.1752 -0.1503 0.2777 0.112 Uiso 1 1 calc R
H27B H 0.2884 -0.1398 0.2325 0.112 Uiso 1 1 calc R
C28 C 0.3156(6) 0.0185(5) 0.2956(4) 0.083(2) Uani 1 1 d .
H28A H 0.3950 0.0073 0.2876 0.100 Uiso 1 1 calc R
H28B H 0.2937 0.0054 0.3403 0.100 Uiso 1 1 calc R
C29 C 0.3284(8) 0.1152(6) 0.2948(4) 0.092(3) Uani 1 1 d .
H29A H 0.4116 0.1481 0.3133 0.110 Uiso 1 1 calc R
H29B H 0.3211 0.1230 0.2477 0.110 Uiso 1 1 calc R
C30 C 0.2412(7) 0.1532(4) 0.3316(3) 0.070(2) Uani 1 1 d .
H30A H 0.2465 0.1456 0.3788 0.084 Uiso 1 1 calc R
H30B H 0.2635 0.2149 0.3304 0.084 Uiso 1 1 calc R
C31 C 0.0197(5) -0.0327(3) 0.4045(3) 0.0401(12) Uani 1 1 d .
C32 C 0.1403(5) 0.1017(3) 0.5042(2) 0.0422(12) Uani 1 1 d .
C33 C -0.1105(6) 0.0632(5) 0.4764(3) 0.0612(17) Uani 1 1 d .
C34 C 0.5409(10) 0.2212(9) 0.4476(5) 0.117(4) Uani 1 1 d .
C35 C 0.4978(7) 0.2905(6) 0.4392(4) 0.078(2) Uani 1 1 d .
C36 C 0.5425(10) 0.3394(10) 0.3825(5) 0.122(4) Uani 1 1 d .
H36 H 0.6018 0.3278 0.3538 0.146 Uiso 1 1 calc R
C37 C 0.4914(13) 0.3967(8) 0.3785(6) 0.118(4) Uani 1 1 d .
H37 H 0.5100 0.4236 0.3407 0.142 Uiso 1 1 calc R
C38 C 0.4096(11) 0.4295(7) 0.4207(6) 0.113(4) Uani 1 1 d .
H38 H 0.3807 0.4769 0.4158 0.135 Uiso 1 1 calc R
C39 C 0.3812(8) 0.3789(5) 0.4696(4) 0.083(3) Uani 1 1 d .
C40 C 0.2988(13) 0.3921(10) 0.5248(10) 0.142(6) Uani 1 1 d .
C41 C 0.2082(13) 0.3488(10) 0.6231(9) 0.165(6) Uani 1 1 d .
H41A H 0.1252 0.3164 0.6041 0.198 Uiso 1 1 calc R
H41B H 0.2060 0.4078 0.6388 0.198 Uiso 1 1 calc R
C42 C 0.2331(18) 0.3143(15) 0.6807(12) 0.218(10) Uani 1 1 d .
H42A H 0.1626 0.3123 0.7080 0.261 Uiso 1 1 calc R
H42B H 0.3033 0.3572 0.7065 0.261 Uiso 1 1 calc R
C43 C 0.2599(15) 0.2286(12) 0.6788(6) 0.177(7) Uani 1 1 d .
H43A H 0.2788 0.2221 0.7251 0.212 Uiso 1 1 calc R
H43B H 0.1849 0.1832 0.6612 0.212 Uiso 1 1 calc R
C44 C 0.6090(5) 0.3750(4) 0.6593(3) 0.0482(14) Uani 1 1 d .
C45 C 0.7734(7) 0.5302(5) 0.7103(3) 0.072(2) Uani 1 1 d .
C46 C 0.5433(6) 0.4737(4) 0.7628(3) 0.0528(15) Uani 1 1 d .
C47 C 0.7588(5) 0.4978(3) 0.8354(3) 0.0440(13) Uani 1 1 d .
C48 C 0.6117(6) 0.3271(4) 0.7855(3) 0.0534(15) Uani 1 1 d .
C49 C 0.8310(7) 0.3866(4) 0.7356(3) 0.0628(17) Uani 1 1 d .
C50 C -0.1445(9) -0.4545(5) 0.1351(4) 0.083(2) Uani 1 1 d .
H50 H -0.1450 -0.4819 0.1728 0.100 Uiso 1 1 calc R
C51 C 0.0422(10) 0.2299(4) 0.3670(4) 0.103(3) Uani 1 1 d .
H51A H 0.0553 0.2196 0.4124 0.154 Uiso 1 1 calc R
H51B H -0.0316 0.2485 0.3634 0.154 Uiso 1 1 calc R
H51C H 0.1121 0.2741 0.3568 0.154 Uiso 1 1 calc R
C52 C 0.0275(7) 0.1464(4) 0.3167(3) 0.0598(18) Uani 1 1 d .
C53 C 0.6027(13) 0.1651(13) 0.4143(9) 0.261(12) Uani 1 1 d .
H53A H 0.6190 0.1282 0.4446 0.391 Uiso 1 1 calc R
H53B H 0.6798 0.1982 0.4004 0.391 Uiso 1 1 calc R
H53C H 0.5521 0.1303 0.3750 0.391 Uiso 1 1 calc R
C54 C 0.2301(13) 0.4602(9) 0.5193(11) 0.266(13) Uani 1 1 d .
H54A H 0.2308 0.4935 0.5635 0.398 Uiso 1 1 calc R
H54B H 0.1459 0.4321 0.5018 0.398 Uiso 1 1 calc R
H54C H 0.2705 0.4980 0.4892 0.398 Uiso 1 1 calc R
C55 C 0.4999(13) 0.1187(7) 0.5396(7) 0.169(7) Uani 1 1 d .
H55A H 0.5817 0.1109 0.5330 0.203 Uiso 1 1 calc R
H55B H 0.4405 0.0672 0.5148 0.203 Uiso 1 1 calc R
C56 C 0.4804(16) 0.1191(8) 0.6127(8) 0.162(7) Uani 1 1 d .
H56A H 0.4849 0.0632 0.6222 0.194 Uiso 1 1 calc R
H56B H 0.5518 0.1619 0.6376 0.194 Uiso 1 1 calc R
C57 C 0.3712(17) 0.1349(12) 0.6441(8) 0.177(8) Uani 1 1 d .
H57A H 0.2983 0.0907 0.6221 0.212 Uiso 1 1 calc R
H57B H 0.3772 0.1282 0.6915 0.212 Uiso 1 1 calc R
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_1
_geom_angle_site_symmetry_3
C1 Fe1 C1 180.0(3) . 2
C1 Fe1 C2 90.2(2) . 2
C1 Fe1 C2 89.8(2) 2 2
C1 Fe1 C2 89.8(2) . .
C1 Fe1 C2 90.2(2) 2 .
C2 Fe1 C2 180.0(3) 2 .
C1 Fe1 C3 88.7(2) . 2
C1 Fe1 C3 91.3(2) 2 2
C2 Fe1 C3 89.7(2) 2 2
C2 Fe1 C3 90.3(2) . 2
C1 Fe1 C3 91.3(2) . .
C1 Fe1 C3 88.7(2) 2 .
C2 Fe1 C3 90.3(2) 2 .
C2 Fe1 C3 89.7(2) . .
C3 Fe1 C3 180.0(5) 2 .
C33 Fe2 C33 180.0(4) 2_556 .
C33 Fe2 C31 90.4(3) 2_556 .
C33 Fe2 C31 89.6(3) . .
C33 Fe2 C31 89.6(3) 2_556 2_556
C33 Fe2 C31 90.4(3) . 2_556
C31 Fe2 C31 180.000(1) . 2_556
C33 Fe2 C32 90.7(3) 2_556 2_556
C33 Fe2 C32 89.3(3) . 2_556
C31 Fe2 C32 90.2(2) . 2_556
C31 Fe2 C32 89.8(2) 2_556 2_556
C33 Fe2 C32 89.3(3) 2_556 .
C33 Fe2 C32 90.7(3) . .
C31 Fe2 C32 89.8(2) . .
C31 Fe2 C32 90.2(2) 2_556 .
C32 Fe2 C32 180.0(4) 2_556 .
C45 Fe3 C44 90.0(3) . .
C45 Fe3 C47 86.3(3) . .
C44 Fe3 C47 173.3(2) . .
C45 Fe3 C49 89.0(3) . .
C44 Fe3 C49 94.0(3) . .
C47 Fe3 C49 91.6(3) . .
C45 Fe3 C48 175.9(3) . .
C44 Fe3 C48 90.4(2) . .
C47 Fe3 C48 93.7(2) . .
C49 Fe3 C48 86.9(3) . .
C45 Fe3 C46 92.5(3) . .
C44 Fe3 C46 86.9(2) . .
C47 Fe3 C46 87.6(2) . .
C49 Fe3 C46 178.2(3) . .
C48 Fe3 C46 91.6(3) . .
N4 Ni1 N5 178.4(2) . .
N4 Ni1 N7 79.0(2) . .
N5 Ni1 N7 101.6(3) . .
N4 Ni1 N6 78.93(18) . .
N5 Ni1 N6 100.5(2) . .
N7 Ni1 N6 157.9(2) . .
N4 Ni1 N1 94.49(17) . .
N5 Ni1 N1 87.0(2) . .
N7 Ni1 N1 91.00(18) . .
N6 Ni1 N1 89.89(18) . .
N4 Ni1 N24 90.27(17) . 1_444
N5 Ni1 N24 88.2(2) . 1_444
N7 Ni1 N24 88.91(19) . 1_444
N6 Ni1 N24 92.02(18) . 1_444
N1 Ni1 N24 175.14(18) . 1_444
N11 Ni2 N9 176.7(2) . .
N11 Ni2 N8 79.7(2) . .
N9 Ni2 N8 100.7(2) . .
N11 Ni2 N10 78.9(2) . .
N9 Ni2 N10 100.7(2) . .
N8 Ni2 N10 158.6(2) . .
N11 Ni2 N12 90.57(19) . .
N9 Ni2 N12 92.7(2) . .
N8 Ni2 N12 94.89(17) . .
N10 Ni2 N12 84.62(17) . .
N11 Ni2 N2 87.94(18) . .
N9 Ni2 N2 88.8(2) . .
N8 Ni2 N2 85.23(17) . .
N10 Ni2 N2 94.70(17) . .
N12 Ni2 N2 178.46(19) . .
N15 Ni3 N16 80.2(4) . .
N15 Ni3 N18 108.6(5) . .
N16 Ni3 N18 169.9(4) . .
N15 Ni3 N13 91.9(3) . .
N16 Ni3 N13 96.6(2) . .
N18 Ni3 N13 88.2(3) . .
N15 Ni3 N19 89.8(2) . .
N16 Ni3 N19 90.6(2) . .
N18 Ni3 N19 84.6(3) . .
N13 Ni3 N19 172.80(18) . .
N15 Ni3 N17 157.2(5) . .
N16 Ni3 N17 77.0(4) . .
N18 Ni3 N17 94.2(5) . .
N13 Ni3 N17 89.3(3) . .
N19 Ni3 N17 91.8(3) . .
H201 O1 H1O1 102.9 . .
H1O2 O2 H2O2 102.4 . .
H1O3 O3 H2O3 138.0 . .
H1O4 O4 H2O4 107.7 . .
H1O5 O5 H2O5 107.7 . .
H106 O6 H206 67.8 . .
H1O7 O7 H2O7 90.7 . .
C1 N1 Ni1 156.4(4) . .
C2 N2 Ni2 152.5(4) . .
C7 N4 C4 123.7(5) . .
C7 N4 Ni1 118.7(4) . .
C4 N4 Ni1 117.5(3) . .
C12 N5 C13 128.6(8) . .
C12 N5 Ni1 114.9(6) . .
C13 N5 Ni1 115.2(5) . .
C12 N5 H5A 93.8 . .
C13 N5 H5A 93.8 . .
Ni1 N5 H5A 93.8 . .
C16 N6 C15 123.0(5) . .
C16 N6 Ni1 115.7(4) . .
C15 N6 Ni1 121.3(4) . .
C8 N7 C10 125.1(6) . .
C8 N7 Ni1 114.6(4) . .
C10 N7 Ni1 120.3(5) . .
C23 N8 C25 124.1(5) . .
C23 N8 Ni2 113.8(4) . .
C25 N8 Ni2 121.9(4) . .
C27 N9 C28 117.9(6) . .
C27 N9 Ni2 112.1(5) . .
C28 N9 Ni2 112.2(4) . .
C27 N9 H9 104.3 . .
C28 N9 H9 104.3 . .
Ni2 N9 H9 104.3 . .
C52 N10 C30 123.2(6) . .
C52 N10 Ni2 114.2(4) . .
C30 N10 Ni2 121.7(5) . .
C18 N11 C22 123.5(6) . .
C18 N11 Ni2 118.7(5) . .
C22 N11 Ni2 117.5(4) . .
C31 N12 Ni2 152.8(4) . .
C32 N13 Ni3 159.4(5) . .
C34 N15 C55 133.4(11) . .
C34 N15 Ni3 115.1(6) . .
C55 N15 Ni3 111.4(9) . .
C35 N16 C39 124.9(8) . .
C35 N16 Ni3 113.2(6) . .
C39 N16 Ni3 121.2(6) . .
C40 N17 C41 131.4(17) . .
C40 N17 Ni3 109.0(11) . .
C41 N17 Ni3 119.1(12) . .
C43 N18 C57 111.2(13) . .
C43 N18 Ni3 124.4(11) . .
C57 N18 Ni3 114.1(10) . .
C43 N18 H18 100.8 . .
C57 N18 H18 100.8 . .
Ni3 N18 H18 100.8 . .
C44 N19 Ni3 150.4(4) . .
C47 N24 Ni1 152.6(4) . 1_666
N1 C1 Fe1 174.6(4) . .
N2 C2 Fe1 176.9(5) . .
N3 C3 Fe1 178.0(6) . .
N4 C4 C5 119.1(6) . .
N4 C4 C16 113.0(4) . .
C5 C4 C16 127.9(6) . .
C50 C5 C4 118.5(7) . .
C50 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C50 C6 C7 117.0(6) . .
C50 C6 H6 121.5 . .
C7 C6 H6 121.5 . .
N4 C7 C6 119.1(6) . .
N4 C7 C8 112.3(5) . .
C6 C7 C8 128.6(6) . .
N7 C8 C7 115.2(5) . .
N7 C8 C9 126.2(7) . .
C7 C8 C9 118.6(7) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 N7 116.8(8) . .
C11 C10 H10A 108.1 . .
N7 C10 H10A 108.1 . .
C11 C10 H10B 108.1 . .
N7 C10 H10B 108.1 . .
H10A C10 H10B 107.3 . .
C12 C11 C10 134.8(9) . .
C12 C11 H11A 103.5 . .
C10 C11 H11A 103.5 . .
C12 C11 H11B 103.5 . .
C10 C11 H11B 103.5 . .
H11A C11 H11B 105.3 . .
N5 C12 C11 125.8(9) . .
N5 C12 H12A 105.9 . .
C11 C12 H12A 105.9 . .
N5 C12 H12B 105.9 . .
C11 C12 H12B 105.9 . .
H12A C12 H12B 106.2 . .
C14 C13 N5 128.7(7) . .
C14 C13 H13A 105.1 . .
N5 C13 H13A 105.1 . .
C14 C13 H13B 105.1 . .
N5 C13 H13B 105.1 . .
H13A C13 H13B 105.9 . .
C13 C14 C15 136.1(9) . .
C13 C14 H14A 103.1 . .
C15 C14 H14A 103.1 . .
C13 C14 H14B 103.1 . .
C15 C14 H14B 103.1 . .
H14A C14 H14B 105.1 . .
C14 C15 N6 115.9(7) . .
C14 C15 H15A 108.3 . .
N6 C15 H15A 108.3 . .
C14 C15 H15B 108.3 . .
N6 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
N6 C16 C17 126.0(6) . .
N6 C16 C4 114.8(5) . .
C17 C16 C4 119.2(5) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N11 C18 C19 119.5(7) . .
N11 C18 C52 111.9(6) . .
C19 C18 C52 128.5(7) . .
C20 C19 C18 117.1(7) . .
C20 C19 H19 121.5 . .
C18 C19 H19 121.5 . .
C21 C20 C19 122.5(8) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 C21 C22 117.7(8) . .
C20 C21 H21 121.2 . .
C22 C21 H21 121.2 . .
N11 C22 C21 119.8(6) . .
N11 C22 C23 112.4(5) . .
C21 C22 C23 127.9(6) . .
N8 C23 C22 115.6(5) . .
N8 C23 C24 125.6(6) . .
C22 C23 C24 118.8(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N8 C25 C26 113.8(5) . .
N8 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
N8 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 120.3(6) . .
C25 C26 H26A 107.3 . .
C27 C26 H26A 107.3 . .
C25 C26 H26B 107.3 . .
C27 C26 H26B 107.3 . .
H26A C26 H26B 106.9 . .
N9 C27 C26 113.5(7) . .
N9 C27 H27A 108.9 . .
C26 C27 H27A 108.9 . .
N9 C27 H27B 108.9 . .
C26 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
N9 C28 C29 112.5(6) . .
N9 C28 H28A 109.1 . .
C29 C28 H28A 109.1 . .
N9 C28 H28B 109.1 . .
C29 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
C30 C29 C28 117.5(7) . .
C30 C29 H29A 107.9 . .
C28 C29 H29A 107.9 . .
C30 C29 H29B 107.9 . .
C28 C29 H29B 107.9 . .
H29A C29 H29B 107.2 . .
N10 C30 C29 111.7(6) . .
N10 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
N10 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
N12 C31 Fe2 175.9(4) . .
N13 C32 Fe2 176.6(5) . .
N14 C33 Fe2 177.3(8) . .
C35 C34 C53 141.7(15) . .
C35 C34 N15 107.5(8) . .
C53 C34 N15 110.1(15) . .
N16 C35 C34 123.3(9) . .
N16 C35 C36 117.8(10) . .
C34 C35 C36 118.9(10) . .
C37 C36 C35 112.0(11) . .
C37 C36 H36 124.0 . .
C35 C36 H36 124.0 . .
C36 C37 C38 132.2(12) . .
C36 C37 H37 113.9 . .
C38 C37 H37 113.9 . .
C39 C38 C37 107.4(10) . .
C39 C38 H38 126.3 . .
C37 C38 H38 126.3 . .
N16 C39 C38 125.4(11) . .
N16 C39 C40 110.0(9) . .
C38 C39 C40 124.6(12) . .
N17 C40 C39 122.3(15) . .
N17 C40 C54 121.7(18) . .
C39 C40 C54 115.9(17) . .
N17 C41 C42 120.1(18) . .
N17 C41 H41A 107.3 . .
C42 C41 H41A 107.3 . .
N17 C41 H41B 107.3 . .
C42 C41 H41B 107.3 . .
H41A C41 H41B 106.9 . .
C41 C42 C43 125(2) . .
C41 C42 H42A 106.1 . .
C43 C42 H42A 106.1 . .
C41 C42 H42B 106.1 . .
C43 C42 H42B 106.1 . .
H42A C42 H42B 106.3 . .
N18 C43 C42 116.5(13) . .
N18 C43 H43A 108.2 . .
C42 C43 H43A 108.2 . .
N18 C43 H43B 108.2 . .
C42 C43 H43B 108.2 . .
H43A C43 H43B 107.3 . .
N19 C44 Fe3 173.0(5) . .
N20 C45 Fe3 178.0(8) . .
N21 C46 Fe3 178.7(6) . .
N24 C47 Fe3 172.4(5) . .
N22 C48 Fe3 178.1(6) . .
N23 C49 Fe3 177.7(7) . .
C5 C50 C6 122.6(6) . .
C5 C50 H50 118.7 . .
C6 C50 H50 118.7 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N10 C52 C18 115.3(5) . .
N10 C52 C51 123.7(7) . .
C18 C52 C51 121.0(7) . .
C34 C53 H53A 109.5 . .
C34 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C34 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C40 C54 H54A 109.5 . .
C40 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C40 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N15 C55 C56 121.6(12) . .
N15 C55 H55A 106.9 . .
C56 C55 H55A 106.9 . .
N15 C55 H55B 106.9 . .
C56 C55 H55B 106.9 . .
H55A C55 H55B 106.7 . .
C57 C56 C55 123.8(11) . .
C57 C56 H56A 106.4 . .
C55 C56 H56A 106.4 . .
C57 C56 H56B 106.4 . .
C55 C56 H56B 106.4 . .
H56A C56 H56B 106.5 . .
N18 C57 C56 115.4(14) . .
N18 C57 H57A 108.4 . .
C56 C57 H57A 108.4 . .
N18 C57 H57B 108.4 . .
C56 C57 H57B 108.4 . .
H57A C57 H57B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.918(5) .
Fe1 C1 1.918(5) 2
Fe1 C2 1.924(5) 2
Fe1 C2 1.924(5) .
Fe1 C3 1.928(6) 2
Fe1 C3 1.928(6) .
Fe2 C33 1.903(7) 2_556
Fe2 C33 1.903(7) .
Fe2 C31 1.934(5) .
Fe2 C31 1.934(5) 2_556
Fe2 C32 1.938(5) 2_556
Fe2 C32 1.938(5) .
Fe3 C45 1.912(7) .
Fe3 C44 1.929(6) .
Fe3 C47 1.929(6) .
Fe3 C49 1.938(7) .
Fe3 C48 1.944(6) .
Fe3 C46 1.947(7) .
Ni1 N4 1.941(4) .
Ni1 N5 2.002(5) .
Ni1 N7 2.045(5) .
Ni1 N6 2.051(5) .
Ni1 N1 2.135(4) .
Ni1 N24 2.136(4) 1_444
Ni2 N11 1.918(5) .
Ni2 N9 1.996(5) .
Ni2 N8 2.045(4) .
Ni2 N10 2.055(5) .
Ni2 N12 2.130(4) .
Ni2 N2 2.132(4) .
Ni3 N15 1.935(8) .
Ni3 N16 1.944(6) .
Ni3 N18 1.965(8) .
Ni3 N13 2.132(5) .
Ni3 N19 2.146(5) .
Ni3 N17 2.177(12) .
O1 H201 0.8202 .
O1 H1O1 0.8201 .
O2 H1O2 0.8501 .
O2 H2O2 0.8500 .
O3 H1O3 0.8499 .
O3 H2O3 0.8201 .
O4 H1O4 0.8500 .
O4 H2O4 0.8498 .
O5 H1O5 0.8501 .
O5 H2O5 0.8499 .
O6 H106 1.0374 .
O6 H206 0.8935 .
O7 H1O7 0.8199 .
O7 H2O7 0.8200 .
N1 C1 1.151(6) .
N2 C2 1.150(6) .
N3 C3 1.132(8) .
N4 C7 1.305(7) .
N4 C4 1.330(7) .
N5 C12 1.368(12) .
N5 C13 1.386(11) .
N5 H5A 0.9100 .
N6 C16 1.255(7) .
N6 C15 1.466(8) .
N7 C8 1.275(8) .
N7 C10 1.438(9) .
N8 C23 1.267(7) .
N8 C25 1.441(8) .
N9 C27 1.431(10) .
N9 C28 1.453(9) .
N9 H9 0.9100 .
N10 C52 1.257(8) .
N10 C30 1.446(8) .
N11 C18 1.318(7) .
N11 C22 1.332(7) .
N12 C31 1.142(6) .
N13 C32 1.128(7) .
N14 C33 1.148(8) .
N15 C34 1.412(14) .
N15 C55 1.452(12) .
N16 C35 1.238(9) .
N16 C39 1.273(9) .
N17 C40 1.198(18) .
N17 C41 1.377(17) .
N18 C43 1.357(16) .
N18 C57 1.388(17) .
N18 H18 0.9100 .
N19 C44 1.135(7) .
N20 C45 1.127(9) .
N21 C46 1.125(8) .
N22 C48 1.126(8) .
N23 C49 1.155(9) .
N24 C47 1.144(6) .
N24 Ni1 2.136(4) 1_666
C4 C5 1.377(8) .
C4 C16 1.491(8) .
C5 C50 1.347(11) .
C5 H5 0.9300 .
C6 C50 1.353(11) .
C6 C7 1.415(9) .
C6 H6 0.9300 .
C7 C8 1.498(9) .
C8 C9 1.508(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.409(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.398(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.359(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.398(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.475(8) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.394(10) .
C18 C52 1.490(10) .
C19 C20 1.372(13) .
C19 H19 0.9300 .
C20 C21 1.367(12) .
C20 H20 0.9300 .
C21 C22 1.371(9) .
C21 H21 0.9300 .
C22 C23 1.484(9) .
C23 C24 1.490(8) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.501(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.512(11) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.542(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.452(11) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C34 C35 1.371(13) .
C34 C53 1.393(15) .
C35 C36 1.501(14) .
C36 C37 1.230(15) .
C36 H36 0.9300 .
C37 C38 1.417(16) .
C37 H37 0.9300 .
C38 C39 1.360(12) .
C38 H38 0.9300 .
C39 C40 1.486(18) .
C40 C54 1.527(19) .
C41 C42 1.41(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.50(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C50 H50 0.9300 .
C51 C52 1.525(9) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.48(2) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.46(2) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
