#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:11:53 +0100 (vie 25 de mar de 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051038.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_7051038
loop_
_publ_author_name
'Lu, Tongbu'
'Xiang, Hua'
'Su, Chengyong'
'Cheng, Peng'
'Mao, Zongwan'
'Ji, Liangnian'
_publ_section_title
;
 [NiL]2[Fe(CN)6]·4H2O [L =
 3,10-bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]: a
 novel three-dimensional iron(II)--nickel(II) cyanide-bridged
 bimetallic assembly with a vat-like structure
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              216
_journal_paper_doi               10.1039/b007406n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C30 H68 Fe N18 Ni2 O8'
_chemical_formula_weight         982.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.780(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.684(4)
_cell_length_b                   15.202(2)
_cell_length_c                   25.368(4)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     9432(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Smart CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.000058(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+158.8493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                5224
_reflns_number_total             8215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007406n.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7051038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.153004(18) 0.17319(3) 0.152000(17) 0.03028(12) Uani 1 1 d . . .
Ni1 Ni 0.271102(19) -0.08495(3) 0.220358(19) 0.04577(13) Uani 1 1 d . . .
Ni2 Ni 0.2500 0.2500 0.0000 0.03942(17) Uani 1 2 d S . .
Ni3 Ni 0.0000 0.09533(6) 0.2500 0.0564(2) Uani 1 2 d S . .
N1 N 0.10977(16) 0.0533(3) 0.05856(13) 0.0738(12) Uani 1 1 d . . .
N2 N 0.06121(15) 0.3066(3) 0.11999(16) 0.0829(14) Uani 1 1 d . . .
N3 N 0.22748(13) 0.2518(2) 0.07716(11) 0.0491(9) Uani 1 1 d . . .
N4 N 0.30367(14) -0.1995(2) 0.25901(13) 0.0584(10) Uani 1 1 d . . .
N5 N 0.07801(13) 0.0941(3) 0.22508(12) 0.0616(11) Uani 1 1 d . . .
N6 N 0.23849(14) 0.0318(2) 0.18426(13) 0.0577(10) Uani 1 1 d . . .
N8 N 0.29728(14) 0.1401(2) 0.01731(13) 0.0569(10) Uani 1 1 d . . .
H8A H 0.3165 0.1315 -0.0099 0.080 Uiso 1 1 d R . .
N9 N 0.31305(13) 0.3372(2) 0.02189(12) 0.0550(10) Uani 1 1 d . . .
H9C H 0.3332 0.3408 -0.0051 0.080 Uiso 1 1 d R . .
N10 N 0.2463(2) -0.1505(3) 0.1485(2) 0.116(2) Uani 1 1 d . . .
H10C H 0.2224 -0.1153 0.1286 0.080 Uiso 1 1 d R . .
N11 N 0.3020(2) -0.0158(3) 0.2910(3) 0.127(2) Uani 1 1 d . . .
H11C H 0.3266 -0.0506 0.3104 0.080 Uiso 1 1 d R . .
N12 N 0.34217(15) -0.0693(3) 0.18810(17) 0.0935(14) Uani 1 1 d . . .
H12C H 0.3641 -0.1124 0.2030 0.080 Uiso 1 1 d R . .
N13 N 0.20064(16) -0.0959(3) 0.25583(19) 0.0982(15) Uani 1 1 d . . .
H13C H 0.1768 -0.0542 0.2424 0.080 Uiso 1 1 d R . .
C1 C 0.18042(13) 0.2516(2) 0.20786(13) 0.0382(9) Uani 1 1 d . . .
C2 C 0.12481(14) 0.0992(3) 0.09407(13) 0.0442(10) Uani 1 1 d . . .
C3 C 0.10707(13) 0.1201(3) 0.19732(13) 0.0410(10) Uani 1 1 d . . .
C4 C 0.09601(15) 0.2567(3) 0.13175(15) 0.0516(12) Uani 1 1 d . . .
C5 C 0.19912(13) 0.2256(2) 0.10672(12) 0.0342(9) Uani 1 1 d . . .
C6 C 0.20742(13) 0.0875(2) 0.17252(12) 0.0358(9) Uani 1 1 d . . .
C7 C 0.2862(2) 0.4225(3) 0.02710(17) 0.0665(14) Uani 1 1 d . . .
H7A H 0.3121 0.4693 0.0257 0.080 Uiso 1 1 d R . .
H7B H 0.2723 0.4258 0.0606 0.080 Uiso 1 1 d R . .
C8 C 0.2428(2) 0.4341(3) -0.01820(17) 0.0676(14) Uani 1 1 d . . .
H8B H 0.2572 0.4351 -0.0515 0.080 Uiso 1 1 d R . .
H8C H 0.2239 0.4885 -0.0146 0.080 Uiso 1 1 d R . .
C9 C 0.35130(18) 0.3065(3) 0.06933(16) 0.0713(15) Uani 1 1 d . . .
H9A H 0.3305 0.3049 0.0986 0.080 Uiso 1 1 d R . .
H9B H 0.3799 0.3490 0.0777 0.080 Uiso 1 1 d R . .
C10 C 0.33816(19) 0.1476(3) 0.06539(17) 0.0682(15) Uani 1 1 d . . .
H10A H 0.3591 0.0943 0.0700 0.080 Uiso 1 1 d R . .
H10B H 0.3184 0.1535 0.0953 0.080 Uiso 1 1 d R . .
C11 C 0.3329(3) 0.0658(6) 0.2789(4) 0.166(3) Uiso 1 1 d . . .
H11A H 0.3436 0.0950 0.3122 0.080 Uiso 1 1 d R . .
H11B H 0.3083 0.1034 0.2566 0.080 Uiso 1 1 d R . .
C12 C 0.2502(3) -0.0016(5) 0.3217(3) 0.132(3) Uani 1 1 d . . .
H12A H 0.2301 0.0499 0.3088 0.080 Uiso 1 1 d R . .
H12B H 0.2634 0.0060 0.3588 0.080 Uiso 1 1 d R . .
C13 C 0.2198(2) -0.0749(3) 0.31556(18) 0.0857(16) Uani 1 1 d . . .
H13A H 0.2401 -0.1244 0.3313 0.080 Uiso 1 1 d R . .
H13B H 0.1880 -0.0679 0.3332 0.080 Uiso 1 1 d R . .
C14 C 0.1756(2) -0.1764(5) 0.2457(2) 0.113(3) Uani 1 1 d . C .
H14A H 0.1425 -0.1784 0.2617 0.080 Uiso 1 1 d R . .
H14C H 0.2000 -0.2190 0.2640 0.080 Uiso 1 1 d R . .
C15 C 0.2153(3) -0.2077(7) 0.1666(3) 0.197(5) Uani 1 1 d . C .
H15A H 0.2405 -0.2358 0.1936 0.080 Uiso 1 1 d R . .
H15B H 0.2087 -0.2492 0.1379 0.080 Uiso 1 1 d R . .
C16 C 0.2927(2) -0.1649(5) 0.1230(3) 0.122(3) Uani 1 1 d . . .
H16A H 0.2811 -0.1682 0.0854 0.080 Uiso 1 1 d R . .
H16B H 0.3109 -0.2190 0.1339 0.080 Uiso 1 1 d R . .
C17 C 0.3262(3) -0.0978(4) 0.1294(2) 0.1302(19) Uani 1 1 d U . .
H17A H 0.3592 -0.1138 0.1157 0.080 Uiso 1 1 d R . .
H17B H 0.3112 -0.0478 0.1095 0.080 Uiso 1 1 d R . .
C18 C 0.3711(3) 0.0006(8) 0.2003(3) 0.204(4) Uani 1 1 d U . .
H18A H 0.3545 0.0456 0.1770 0.080 Uiso 1 1 d R . .
H18B H 0.4071 -0.0092 0.1910 0.080 Uiso 1 1 d R . .
N14 N 0.02200(13) 0.2015(3) 0.30167(13) 0.0758(14) Uani 1 1 d D . .
H14B H -0.0051 0.2089 0.3217 0.080 Uiso 1 1 d R . .
C21 C 0.0236(2) 0.2789(3) 0.2696(2) 0.098(2) Uani 1 1 d D . .
H21A H 0.0567 0.2798 0.2535 0.080 Uiso 1 1 d R . .
H21B H 0.0232 0.3295 0.2921 0.080 Uiso 1 1 d R . .
N7 N 0.02444(18) 0.0030(3) 0.30694(18) 0.1272(14) Uani 1 1 d D . .
H7C H -0.0034 -0.0017 0.3263 0.080 Uiso 1 1 d R . .
C19 C 0.0207(4) -0.0742(4) 0.2763(3) 0.250(3) Uani 1 1 d DU . .
H19A H 0.0127 -0.1230 0.2980 0.080 Uiso 1 1 d R . .
H19B H 0.0562 -0.0842 0.2661 0.080 Uiso 1 1 d R . .
C20 C 0.0742(2) 0.0333(4) 0.3475(2) 0.107(2) Uani 1 1 d . . .
H20A H 0.1061 0.0288 0.3299 0.080 Uiso 1 1 d R . .
H20B H 0.0784 -0.0082 0.3763 0.080 Uiso 1 1 d R . .
C22 C 0.0735(2) 0.1888(5) 0.3383(2) 0.099(2) Uani 1 1 d . . .
H22A H 0.0794 0.2402 0.3602 0.080 Uiso 1 1 d R . .
H22B H 0.1035 0.1843 0.3179 0.080 Uiso 1 1 d R . .
N15 N 0.07301(16) 0.1172(3) 0.36957(17) 0.0896(15) Uani 1 1 d D . .
C23 C 0.0328(2) 0.1166(5) 0.40901(17) 0.123(3) Uani 1 1 d DU A .
H23A H -0.0018 0.0983 0.3904 0.080 Uiso 1 1 d R . .
H23B H 0.0288 0.1769 0.4191 0.080 Uiso 1 1 d R . .
C24 C 0.0474(2) 0.0722(4) 0.4577(2) 0.114(2) Uani 1 1 d D . .
O1 O 0.0996(2) 0.0748(5) 0.4790(2) 0.083(2) Uani 0.50 1 d PD A 1
O1' O 0.0566(4) -0.0084(6) 0.4582(3) 0.115(3) Uani 0.50 1 d P A 2
N18 N 0.37447(14) 0.2209(3) 0.06445(14) 0.0729(13) Uani 1 1 d D . .
C25 C 0.40930(19) 0.2166(5) 0.0222(2) 0.108(2) Uani 1 1 d D B .
H25A H 0.3884 0.2342 -0.0108 0.080 Uiso 1 1 d R . .
H25B H 0.4186 0.1557 0.0188 0.080 Uiso 1 1 d R . .
C26 C 0.4590(4) 0.2683(9) 0.0323(4) 0.300 Uiso 1 1 d D . .
O2 O 0.4863(6) 0.2545(14) 0.0821(5) 0.297(9) Uiso 0.50 1 d PD B 1
O2' O 0.5544(6) 0.2424(10) 0.1168(6) 0.213(6) Uiso 0.50 1 d P . 2
N17 N 0.37938(19) 0.0374(5) 0.2586(3) 0.214(4) Uani 1 1 d DU . .
C29 C 0.4230(3) -0.0108(6) 0.2907(2) 0.228(5) Uiso 1 1 d D . .
C30 C 0.4554(4) -0.0122(3) 0.3473(3) 0.300 Uiso 1 1 d D . .
O4 O 0.4641(4) 0.0813(4) 0.3465(4) 0.300 Uiso 1 1 d D . .
N16 N 0.16508(15) -0.1971(3) 0.1874(3) 0.200(4) Uani 1 1 d DU . .
C27 C 0.1338(3) -0.1154(4) 0.1777(3) 0.197(9) Uiso 0.50 1 d PD C 1
C27' C 0.1086(2) -0.2028(4) 0.1605(4) 0.185(8) Uiso 0.50 1 d PD . 2
C28 C 0.0881(2) -0.1194(4) 0.1296(3) 0.300 Uiso 1 1 d D . .
O3 O 0.03742(19) -0.0825(5) 0.1031(2) 0.194(3) Uani 1 1 d D C .
O1W O 0.4297(4) 0.2079(6) 0.1776(3) 0.264(4) Uani 1 1 d U . .
O2W O 0.2823(15) 0.154(2) 0.4668(14) 0.385(17) Uiso 0.40 1 d P D 1
O2W' O 0.1976(7) 0.1401(11) 0.4181(7) 0.276(7) Uiso 0.60 1 d P E 2
O3W O 0.1426(5) 0.4502(8) 0.0787(5) 0.340(6) Uiso 1 1 d . . .
O4W O 0.1826(5) -0.3093(9) 0.2810(6) 0.207(7) Uani 0.50 1 d PU . .
O4W' O 0.5287(4) -0.0856(8) 0.3988(6) 0.336(5) Uani 0.50 1 d PU . .
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
_geom_angle_publ_flag
C6 Fe1 C5 89.65(14) . . ?
C6 Fe1 C3 90.02(15) . . ?
C5 Fe1 C3 179.65(16) . . ?
C6 Fe1 C1 93.37(14) . . ?
C5 Fe1 C1 90.33(14) . . ?
C3 Fe1 C1 89.83(15) . . ?
C6 Fe1 C2 88.69(15) . . ?
C5 Fe1 C2 88.14(14) . . ?
C3 Fe1 C2 91.72(15) . . ?
C1 Fe1 C2 177.43(16) . . ?
C6 Fe1 C4 177.88(16) . . ?
C5 Fe1 C4 92.21(16) . . ?
C3 Fe1 C4 88.12(16) . . ?
C1 Fe1 C4 87.64(16) . . ?
C2 Fe1 C4 90.35(16) . . ?
N12 Ni1 N13 177.09(18) . . ?
N12 Ni1 N10 82.7(2) . . ?
N13 Ni1 N10 100.2(2) . . ?
N12 Ni1 N4 89.32(15) . . ?
N13 Ni1 N4 91.21(15) . . ?
N10 Ni1 N4 93.45(16) . . ?
N12 Ni1 N6 91.51(15) . . ?
N13 Ni1 N6 87.87(15) . . ?
N10 Ni1 N6 88.44(16) . . ?
N4 Ni1 N6 178.01(14) . . ?
N12 Ni1 N11 92.9(2) . . ?
N13 Ni1 N11 84.3(2) . . ?
N10 Ni1 N11 175.5(2) . . ?
N4 Ni1 N11 86.90(16) . . ?
N6 Ni1 N11 91.25(16) . . ?
N8 Ni2 N8 180.0(2) . 7 ?
N8 Ni2 N9 94.52(13) . . ?
N8 Ni2 N9 85.48(13) 7 . ?
N8 Ni2 N9 85.48(13) . 7 ?
N8 Ni2 N9 94.52(13) 7 7 ?
N9 Ni2 N9 180.00(13) . 7 ?
N8 Ni2 N3 91.48(13) . . ?
N8 Ni2 N3 88.52(13) 7 . ?
N9 Ni2 N3 91.48(12) . . ?
N9 Ni2 N3 88.52(12) 7 . ?
N8 Ni2 N3 88.52(13) . 7 ?
N8 Ni2 N3 91.48(13) 7 7 ?
N9 Ni2 N3 88.52(12) . 7 ?
N9 Ni2 N3 91.48(12) 7 7 ?
N3 Ni2 N3 180.0(2) . 7 ?
N7 Ni3 N7 93.4(3) . 2 ?
N7 Ni3 N14 93.44(16) . . ?
N7 Ni3 N14 173.20(16) 2 . ?
N7 Ni3 N14 173.20(16) . 2 ?
N7 Ni3 N14 93.44(16) 2 2 ?
N14 Ni3 N14 79.8(2) . 2 ?
N7 Ni3 N5 88.63(16) . 2 ?
N7 Ni3 N5 90.67(16) 2 2 ?
N14 Ni3 N5 89.38(14) . 2 ?
N14 Ni3 N5 91.40(14) 2 2 ?
N7 Ni3 N5 90.67(16) . . ?
N7 Ni3 N5 88.63(16) 2 . ?
N14 Ni3 N5 91.40(14) . . ?
N14 Ni3 N5 89.38(14) 2 . ?
N5 Ni3 N5 179.0(2) 2 . ?
C5 N3 Ni2 148.4(3) . . ?
C1 N4 Ni1 161.1(3) 4_545 . ?
C3 N5 Ni3 149.1(3) . . ?
C6 N6 Ni1 158.7(3) . . ?
C10 N8 C8 115.0(3) . 7 ?
C10 N8 Ni2 114.8(3) . . ?
C8 N8 Ni2 105.0(2) 7 . ?
C7 N9 C9 116.4(3) . . ?
C7 N9 Ni2 104.9(3) . . ?
C9 N9 Ni2 112.7(3) . . ?
C15 N10 C16 128.4(6) . . ?
C15 N10 Ni1 97.3(5) . . ?
C16 N10 Ni1 108.3(4) . . ?
C11 N11 C12 116.5(5) . . ?
C11 N11 Ni1 111.7(5) . . ?
C12 N11 Ni1 104.9(4) . . ?
C18 N12 C17 121.3(5) . . ?
C18 N12 Ni1 118.3(5) . . ?
C17 N12 Ni1 103.4(3) . . ?
C14 N13 C13 115.7(4) . . ?
C14 N13 Ni1 111.9(4) . . ?
C13 N13 Ni1 104.1(3) . . ?
N4 C1 Fe1 178.5(3) 4 . ?
N1 C2 Fe1 177.3(4) . . ?
N5 C3 Fe1 175.0(4) . . ?
N2 C4 Fe1 179.1(4) . . ?
N3 C5 Fe1 175.0(3) . . ?
N6 C6 Fe1 176.3(3) . . ?
C8 C7 N9 108.9(3) . . ?
C7 C8 N8 108.0(3) . 7 ?
N18 C9 N9 115.4(3) . . ?
N18 C10 N8 113.9(4) . . ?
N17 C11 N11 106.5(7) . . ?
C13 C12 N11 107.7(5) . . ?
C12 C13 N13 112.0(5) . . ?
N13 C14 N16 112.5(5) . . ?
N10 C15 N16 130.4(9) . . ?
C17 C16 N10 111.2(6) . . ?
C16 C17 N12 114.3(5) . . ?
N12 C18 N17 121.0(7) . . ?
C21 N14 C22 112.0(4) . . ?
C21 N14 Ni3 107.5(3) . . ?
C22 N14 Ni3 114.7(4) . . ?
C21 C21 N14 108.2(4) 2 . ?
C19 N7 C20 126.8(5) . . ?
C19 N7 Ni3 101.0(4) . . ?
C20 N7 Ni3 113.2(3) . . ?
N7 C19 C19 117.3(5) . 2 ?
N15 C20 N7 118.5(4) . . ?
N15 C22 N14 113.5(5) . . ?
C22 N15 C20 120.0(5) . . ?
C22 N15 C23 117.2(5) . . ?
C20 N15 C23 108.3(5) . . ?
C24 C23 N15 118.2(5) . . ?
O1' C24 O1 81.9(6) . . ?
O1' C24 C23 120.3(6) . . ?
O1 C24 C23 117.4(6) . . ?
C10 N18 C9 116.5(4) . . ?
C10 N18 C25 114.1(4) . . ?
C9 N18 C25 112.6(4) . . ?
C26 C25 N18 114.3(6) . . ?
O2 C26 C25 112.4(11) . . ?
C11 N17 C29 122.4(7) . . ?
C11 N17 C18 116.9(6) . . ?
C29 N17 C18 109.8(6) . . ?
N17 C29 C30 140.8(7) . . ?
O4 C30 C29 91.9(6) . . ?
C15 N16 C27 120.0(7) . . ?
C15 N16 C27' 130.0(7) . . ?
C15 N16 C14 110.2(5) . . ?
C27 N16 C14 90.3(5) . . ?
C27' N16 C14 119.7(6) . . ?
N16 C27 C28 114.2(6) . . ?
N16 C27' C28 114.5(5) . . ?
O3 C28 C27' 139.3(6) . . ?
O3 C28 C27 147.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 1.893(3) . ?
Fe1 C5 1.898(3) . ?
Fe1 C3 1.901(4) . ?
Fe1 C1 1.905(3) . ?
Fe1 C2 1.906(4) . ?
Fe1 C4 1.913(4) . ?
Ni1 N12 2.047(4) . ?
Ni1 N13 2.070(4) . ?
Ni1 N10 2.095(6) . ?
Ni1 N4 2.104(3) . ?
Ni1 N6 2.107(3) . ?
Ni1 N11 2.127(6) . ?
Ni2 N8 2.051(3) . ?
Ni2 N8 2.051(3) 7 ?
Ni2 N9 2.062(3) . ?
Ni2 N9 2.062(3) 7 ?
Ni2 N3 2.106(3) . ?
Ni2 N3 2.106(3) 7 ?
Ni3 N7 2.046(4) . ?
Ni3 N7 2.046(4) 2 ?
Ni3 N14 2.104(4) . ?
Ni3 N14 2.104(4) 2 ?
Ni3 N5 2.107(3) 2 ?
Ni3 N5 2.107(3) . ?
N1 C2 1.159(5) . ?
N2 C4 1.155(5) . ?
N3 C5 1.163(4) . ?
N4 C1 1.150(5) 4_545 ?
N5 C3 1.141(5) . ?
N6 C6 1.154(5) . ?
N8 C10 1.479(5) . ?
N8 C8 1.502(6) 7 ?
N9 C7 1.472(6) . ?
N9 C9 1.500(5) . ?
N10 C15 1.284(11) . ?
N10 C16 1.405(8) . ?
N11 C11 1.508(10) . ?
N11 C12 1.599(9) . ?
N12 C18 1.296(11) . ?
N12 C17 1.549(7) . ?
N13 C14 1.380(8) . ?
N13 C13 1.558(7) . ?
C1 N4 1.150(5) 4 ?
C7 C8 1.471(6) . ?
C8 N8 1.502(6) 7 ?
C9 N18 1.433(7) . ?
C10 N18 1.432(6) . ?
C11 N17 1.390(10) . ?
C12 C13 1.340(8) . ?
C14 N16 1.500(9) . ?
C15 N16 1.421(9) . ?
C16 C17 1.310(9) . ?
C18 N17 1.568(11) . ?
N14 C21 1.434(6) . ?
N14 C22 1.482(6) . ?
C21 C21 1.425(10) 2 ?
N7 C19 1.404(7) . ?
N7 C20 1.562(7) . ?
C19 C19 1.564(16) 2 ?
C20 N15 1.394(8) . ?
C22 N15 1.348(8) . ?
N15 C23 1.501(6) . ?
C23 C24 1.411(7) . ?
C24 O1' 1.245(11) . ?
C24 O1 1.329(8) . ?
N18 C25 1.464(6) . ?
C25 C26 1.450(11) . ?
C26 O2 1.364(13) . ?
N17 C29 1.456(7) . ?
C29 C30 1.547(7) . ?
C30 O4 1.437(7) . ?
N16 C27 1.466(7) . ?
N16 C27' 1.469(6) . ?
C27 C28 1.547(7) . ?
C27' C28 1.540(7) . ?
C28 O3 1.451(6) . ?
