#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:45:19 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179934 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022923.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_7022923
loop_
_publ_author_name
'Dong, Da-Peng'
'Zhang, Yan-Juan'
'Zheng, Hui'
'Zhuang, Peng-Fei'
'Zhao, Liang'
'Xu, Yang'
'Hu, Jixiang'
'Liu, Tao'
'Duan, Chun-Ying'
_publ_section_title
;
 Slow magnetic relaxation in a cyano-bridged ferromagnetic {Fe(III)Ni(II)}
 alternating chain.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7693
_journal_page_last               7698
_journal_paper_doi               10.1039/c3dt50273b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C27 H42 B Cl Fe N15 Ni O5'
_chemical_formula_weight         817.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                102.835(3)
_cell_angle_beta                 105.371(3)
_cell_angle_gamma                101.007(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1099(5)
_cell_length_b                   13.9647(6)
_cell_length_c                   14.5968(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1867.79(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13646
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0531
_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)+(0.0439P)²+5.0118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                5484
_reflns_number_total             6324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50273b.txt
_cod_data_source_block           1
_cod_original_cell_volume        1867.79(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022923
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.5000 0.0000 0.5000 0.0277(2) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.5000 0.0306(2) Uani 1 2 d S . .
Fe1 Fe -0.51537(6) 0.28088(4) 0.32261(4) 0.02581(17) Uani 1 1 d . . .
N1 N -0.7481(4) 0.1898(3) 0.1344(3) 0.0323(8) Uani 1 1 d . . .
N2 N -0.7079(4) 0.2006(3) 0.2337(3) 0.0316(8) Uani 1 1 d . . .
N3 N -0.5039(4) 0.2048(3) 0.1250(3) 0.0357(9) Uani 1 1 d . . .
N4 N -0.4417(4) 0.2115(3) 0.2222(3) 0.0329(8) Uani 1 1 d . . .
N5 N -0.5960(4) 0.3586(3) 0.1501(3) 0.0373(9) Uani 1 1 d . . .
N6 N -0.5350(4) 0.3855(3) 0.2504(3) 0.0330(8) Uani 1 1 d . . .
N7 N -0.6901(4) 0.2220(3) -0.0167(3) 0.0420(10) Uani 1 1 d . . .
C10 C -0.7634(7) 0.1290(4) -0.0778(4) 0.0564(15) Uani 1 1 d . . .
H10 H -0.8030 0.0737 -0.0591 0.068 Uiso 1 1 calc R . .
N9 N -0.6467(5) 0.3784(3) 0.4743(3) 0.0489(11) Uani 1 1 d . . .
N10 N -0.4927(4) 0.1286(3) 0.4441(3) 0.0365(9) Uani 1 1 d . . .
N11 N -0.2091(4) 0.4004(3) 0.4498(3) 0.0384(9) Uani 1 1 d . . .
N12 N 0.0753(4) 0.4257(3) 0.6050(3) 0.0428(10) Uani 1 1 d U . .
H12A H 0.0260 0.3597 0.5836 0.051 Uiso 1 1 calc R . .
H12C H 0.1677 0.4288 0.6133 0.051 Uiso 1 1 calc R . .
N13 N -0.0479(5) 0.5859(3) 0.6166(3) 0.0430(10) Uani 1 1 d U . .
H13A H -0.0019 0.6520 0.6311 0.052 Uiso 1 1 calc R . .
H13B H -0.1420 0.5803 0.5991 0.052 Uiso 1 1 calc R . .
N14 N -0.4750(4) -0.0777(3) 0.3670(3) 0.0379(9) Uani 1 1 d . . .
N15 N -0.7156(4) -0.0578(3) 0.4182(3) 0.0374(9) Uani 1 1 d U . .
H15A H -0.7583 -0.1007 0.4459 0.045 Uiso 1 1 calc R A .
H15B H -0.7577 -0.0066 0.4182 0.045 Uiso 1 1 calc R . .
C1 C -0.8827(5) 0.1310(4) 0.0921(4) 0.0459(12) Uani 1 1 d . . .
H1A H -0.9343 0.1117 0.0249 0.055 Uiso 1 1 calc R . .
C2 C -0.9307(5) 0.1045(4) 0.1640(4) 0.0512(13) Uani 1 1 d . . .
H2A H -1.0201 0.0643 0.1558 0.061 Uiso 1 1 calc R . .
C3 C -0.8198(5) 0.1494(4) 0.2514(4) 0.0386(11) Uani 1 1 d . . .
H3A H -0.8224 0.1449 0.3135 0.046 Uiso 1 1 calc R . .
C4 C -0.4383(7) 0.1554(5) 0.0704(4) 0.0628(16) Uani 1 1 d . . .
H4A H -0.4622 0.1396 0.0018 0.075 Uiso 1 1 calc R . .
C5 C -0.3293(8) 0.1314(6) 0.1322(5) 0.083(2) Uani 1 1 d . . .
H5A H -0.2648 0.0979 0.1143 0.100 Uiso 1 1 calc R . .
C6 C -0.3360(6) 0.1675(5) 0.2263(4) 0.0578(15) Uani 1 1 d . . .
H6A H -0.2755 0.1618 0.2840 0.069 Uiso 1 1 calc R . .
C7 C -0.6122(7) 0.4432(4) 0.1246(4) 0.0617(17) Uani 1 1 d . . .
H7A H -0.6528 0.4458 0.0604 0.074 Uiso 1 1 calc R . .
C8 C -0.5600(8) 0.5246(4) 0.2072(5) 0.071(2) Uani 1 1 d . . .
H8B H -0.5572 0.5923 0.2107 0.086 Uiso 1 1 calc R . .
C9 C -0.5119(6) 0.4853(4) 0.2849(4) 0.0467(13) Uani 1 1 d . . .
H9A H -0.4697 0.5232 0.3511 0.056 Uiso 1 1 calc R . .
N8 N -0.6558(8) 0.2830(5) -0.0708(4) 0.0856(18) Uani 1 1 d . . .
C11 C -0.7072(8) 0.2226(6) -0.1673(4) 0.073(2) Uani 1 1 d . . .
H11A H -0.6995 0.2437 -0.2222 0.088 Uiso 1 1 calc R . .
C12 C -0.7695(6) 0.1296(6) -0.1694(4) 0.0649(17) Uani 1 1 d . . .
H12B H -0.8106 0.0739 -0.2258 0.078 Uiso 1 1 calc R . .
C13 C -0.3250(5) 0.3568(3) 0.4060(3) 0.0322(10) Uani 1 1 d . . .
C14 C -0.4984(4) 0.1850(3) 0.3978(3) 0.0293(9) Uani 1 1 d . . .
C15 C -0.5940(5) 0.3452(3) 0.4185(3) 0.0340(10) Uani 1 1 d . . .
C16 C 0.0591(10) 0.4740(6) 0.6974(5) 0.091(2) Uani 1 1 d U . .
C17 C -0.0050(10) 0.5501(6) 0.7024(5) 0.0903(19) Uani 1 1 d U B .
C18 C -0.0279(9) 0.6049(5) 0.7948(5) 0.0776(19) Uani 1 1 d U . .
C20 C 0.0938(13) 0.4872(9) 0.8788(7) 0.122(3) Uani 1 1 d U . .
C21 C 0.1104(8) 0.4364(6) 0.7837(5) 0.0772(19) Uani 1 1 d U B .
H21A H 0.2107 0.4410 0.7952 0.093 Uiso 1 1 calc R . .
H21B H 0.0614 0.3647 0.7656 0.093 Uiso 1 1 calc R . .
C23 C -0.7305(6) -0.1110(6) 0.3180(4) 0.0736(18) Uani 1 1 d U A .
C24 C -0.8767(6) -0.1528(5) 0.2454(4) 0.0562(14) Uani 1 1 d U . .
H24A H -0.9224 -0.0977 0.2456 0.067 Uiso 1 1 calc R A .
H24B H -0.9300 -0.2024 0.2684 0.067 Uiso 1 1 calc R . .
C25 C -0.8881(8) -0.2022(7) 0.1408(5) 0.096(3) Uani 1 1 d . A .
C27 C -0.6214(7) -0.1646(5) 0.1883(4) 0.0677(18) Uani 1 1 d . . .
B1 B -0.6371(6) 0.2445(4) 0.0947(4) 0.0349(11) Uani 1 1 d . . .
O1 O -0.9866(7) -0.1781(4) 0.4641(4) 0.110(2) Uani 1 1 d . . .
O1W O -0.6750(5) 0.2514(4) 0.6147(3) 0.0716(12) Uani 1 1 d . . .
O2 O -1.0732(6) -0.0762(5) 0.5683(5) 0.109(2) Uani 1 1 d . . .
O3 O -0.9711(5) -0.1942(4) 0.6213(5) 0.0931(17) Uani 1 1 d . . .
O4 O -0.8312(5) -0.0524(4) 0.6009(4) 0.0837(15) Uani 1 1 d . . .
Cl1 Cl -0.96509(13) -0.12452(9) 0.56361(10) 0.0441(3) Uani 1 1 d . . .
C22 C -0.6163(12) -0.0889(11) 0.2874(8) 0.046(3) Uani 0.50 1 d PU A 1
C22A C -0.6117(12) -0.1432(10) 0.2984(8) 0.047(3) Uani 0.50 1 d PU A 2
C26A C -0.7641(16) -0.2330(14) 0.1214(10) 0.071(4) Uani 0.50 1 d P A 1
H26A H -0.7704 -0.2360 0.0533 0.085 Uiso 0.50 1 calc PR A 1
H26B H -0.7696 -0.3012 0.1277 0.085 Uiso 0.50 1 calc PR A 1
C26 C -0.7786(18) -0.1707(13) 0.1105(9) 0.069(4) Uani 0.50 1 d P A 2
H26C H -0.7781 -0.1037 0.1019 0.083 Uiso 0.50 1 calc PR A 2
H26D H -0.7920 -0.2167 0.0463 0.083 Uiso 0.50 1 calc PR A 2
C19 C 0.075(3) 0.581(2) 0.8883(17) 0.129(7) Uani 0.50 1 d PU B 1
H19A H 0.1685 0.6285 0.9070 0.155 Uiso 0.50 1 calc PR B 1
H19B H 0.0392 0.5979 0.9435 0.155 Uiso 0.50 1 calc PR B 1
C19A C -0.013(3) 0.546(2) 0.8761(15) 0.105(6) Uani 0.50 1 d PU B 2
H19C H 0.0123 0.5956 0.9406 0.126 Uiso 0.50 1 calc PR B 2
H19D H -0.1049 0.5005 0.8642 0.126 Uiso 0.50 1 calc PR B 2
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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 Ni1 N15 180.0 2_456 .
N15 Ni1 N14 82.78(14) 2_456 2_456
N15 Ni1 N14 97.22(14) . 2_456
N15 Ni1 N14 97.22(14) 2_456 .
N15 Ni1 N14 82.78(14) . .
N14 Ni1 N14 180.000(1) 2_456 .
N15 Ni1 N10 90.06(15) 2_456 .
N15 Ni1 N10 89.94(15) . .
N14 Ni1 N10 93.25(15) 2_456 .
N14 Ni1 N10 86.75(15) . .
N15 Ni1 N10 89.94(15) 2_456 2_456
N15 Ni1 N10 90.06(15) . 2_456
N14 Ni1 N10 86.75(15) 2_456 2_456
N14 Ni1 N10 93.25(15) . 2_456
N10 Ni1 N10 180.000(1) . 2_456
N13 Ni2 N13 180.00(16) 2_566 .
N13 Ni2 N12 97.39(16) 2_566 .
N13 Ni2 N12 82.61(16) . .
N13 Ni2 N12 82.61(16) 2_566 2_566
N13 Ni2 N12 97.39(16) . 2_566
N12 Ni2 N12 180.000(1) . 2_566
N13 Ni2 N11 89.42(16) 2_566 2_566
N13 Ni2 N11 90.58(16) . 2_566
N12 Ni2 N11 87.50(16) . 2_566
N12 Ni2 N11 92.50(16) 2_566 2_566
N13 Ni2 N11 90.58(16) 2_566 .
N13 Ni2 N11 89.42(16) . .
N12 Ni2 N11 92.50(16) . .
N12 Ni2 N11 87.50(16) 2_566 .
N11 Ni2 N11 180.0(3) 2_566 .
C14 Fe1 C15 84.87(18) . .
C14 Fe1 C13 87.03(18) . .
C15 Fe1 C13 91.12(19) . .
C14 Fe1 N4 94.77(16) . .
C15 Fe1 N4 177.95(17) . .
C13 Fe1 N4 90.87(17) . .
C14 Fe1 N2 93.09(16) . .
C15 Fe1 N2 90.86(17) . .
C13 Fe1 N2 178.01(17) . .
N4 Fe1 N2 87.15(15) . .
C14 Fe1 N6 176.89(17) . .
C15 Fe1 N6 92.10(17) . .
C13 Fe1 N6 92.35(16) . .
N4 Fe1 N6 88.28(15) . .
N2 Fe1 N6 87.63(15) . .
C1 N1 N2 108.9(4) . .
C1 N1 B1 134.1(4) . .
N2 N1 B1 117.0(3) . .
C3 N2 N1 106.7(4) . .
C3 N2 Fe1 131.9(3) . .
N1 N2 Fe1 121.4(3) . .
C4 N3 N4 108.9(4) . .
C4 N3 B1 131.0(4) . .
N4 N3 B1 119.8(3) . .
C6 N4 N3 107.2(4) . .
C6 N4 Fe1 133.8(3) . .
N3 N4 Fe1 118.9(3) . .
C7 N5 N6 107.8(4) . .
C7 N5 B1 135.3(4) . .
N6 N5 B1 116.8(3) . .
C9 N6 N5 107.9(4) . .
C9 N6 Fe1 130.2(3) . .
N5 N6 Fe1 121.4(3) . .
C10 N7 N8 108.9(4) . .
C10 N7 B1 123.0(4) . .
N8 N7 B1 127.3(4) . .
C12 C10 N7 108.1(5) . .
C12 C10 H10 125.9 . .
N7 C10 H10 125.9 . .
C14 N10 Ni1 167.8(4) . .
C13 N11 Ni2 164.7(4) . .
C16 N12 Ni2 109.1(3) . .
C16 N12 H12A 109.9 . .
Ni2 N12 H12A 109.9 . .
C16 N12 H12C 109.9 . .
Ni2 N12 H12C 109.9 . .
H12A N12 H12C 108.3 . .
C17 N13 Ni2 109.4(3) . .
C17 N13 H13A 109.8 . .
Ni2 N13 H13A 109.8 . .
C17 N13 H13B 109.8 . .
Ni2 N13 H13B 109.8 . .
H13A N13 H13B 108.2 . .
C22A N14 C22 31.5(6) . .
C22A N14 Ni1 110.3(5) . .
C22 N14 Ni1 103.8(5) . .
C23 N15 Ni1 109.2(3) . .
C23 N15 H15A 109.8 . .
Ni1 N15 H15A 109.8 . .
C23 N15 H15B 109.8 . .
Ni1 N15 H15B 109.8 . .
H15A N15 H15B 108.3 . .
N1 C1 C2 108.6(4) . .
N1 C1 H1A 125.7 . .
C2 C1 H1A 125.7 . .
C1 C2 C3 105.8(4) . .
C1 C2 H2A 127.1 . .
C3 C2 H2A 127.1 . .
N2 C3 C2 109.9(4) . .
N2 C3 H3A 125.0 . .
C2 C3 H3A 125.0 . .
N3 C4 C5 108.7(5) . .
N3 C4 H4A 125.6 . .
C5 C4 H4A 125.6 . .
C4 C5 C6 105.3(5) . .
C4 C5 H5A 127.3 . .
C6 C5 H5A 127.3 . .
N4 C6 C5 109.7(5) . .
N4 C6 H6A 125.1 . .
C5 C6 H6A 125.1 . .
N5 C7 C8 109.4(5) . .
N5 C7 H7A 125.3 . .
C8 C7 H7A 125.3 . .
C7 C8 C9 105.4(5) . .
C7 C8 H8B 127.3 . .
C9 C8 H8B 127.3 . .
N6 C9 C8 109.5(5) . .
N6 C9 H9A 125.2 . .
C8 C9 H9A 125.2 . .
N7 N8 C11 105.5(6) . .
C12 C11 N8 108.9(6) . .
C12 C11 H11A 125.6 . .
N8 C11 H11A 125.6 . .
C11 C12 C10 108.5(6) . .
C11 C12 H12B 125.8 . .
C10 C12 H12B 125.8 . .
N11 C13 Fe1 175.3(4) . .
N10 C14 Fe1 177.2(4) . .
N9 C15 Fe1 176.1(4) . .
C17 C16 N12 119.4(5) . .
C17 C16 C21 122.1(6) . .
N12 C16 C21 118.5(6) . .
C16 C17 N13 119.4(6) . .
C16 C17 C18 123.6(6) . .
N13 C17 C18 117.0(6) . .
C17 C18 C19A 113.7(10) . .
C17 C18 C19 108.2(11) . .
C19A C18 C19 32.0(11) . .
C19 C20 C19A 36.0(13) . .
C19 C20 C21 115.9(12) . .
C19A C20 C21 118.2(10) . .
C16 C21 C20 118.1(7) . .
C16 C21 H21A 107.8 . .
C20 C21 H21A 107.8 . .
C16 C21 H21B 107.8 . .
C20 C21 H21B 107.8 . .
H21A C21 H21B 107.1 . .
C22 C23 C22A 34.0(6) . .
C22 C23 N15 116.9(7) . .
C22A C23 N15 118.6(6) . .
C22 C23 C24 120.9(7) . .
C22A C23 C24 121.7(6) . .
N15 C23 C24 117.8(5) . .
C23 C24 C25 116.6(5) . .
C23 C24 H24A 108.2 . .
C25 C24 H24A 108.2 . .
C23 C24 H24B 108.2 . .
C25 C24 H24B 108.2 . .
H24A C24 H24B 107.3 . .
C26 C25 C26A 39.1(8) . .
C26 C25 C24 117.4(8) . .
C26A C25 C24 118.5(7) . .
C26A C27 C22A 111.5(9) . .
C26A C27 C22 117.5(8) . .
C22A C27 C22 30.4(5) . .
C26A C27 C26 34.4(7) . .
C22A C27 C26 115.4(8) . .
C22 C27 C26 102.6(8) . .
N7 B1 N5 113.5(4) . .
N7 B1 N1 112.2(4) . .
N5 B1 N1 107.2(4) . .
N7 B1 N3 109.2(4) . .
N5 B1 N3 107.8(4) . .
N1 B1 N3 106.6(4) . .
O2 Cl1 O4 110.5(4) . .
O2 Cl1 O1 110.2(4) . .
O4 Cl1 O1 108.6(3) . .
O2 Cl1 O3 107.4(3) . .
O4 Cl1 O3 110.5(3) . .
O1 Cl1 O3 109.7(4) . .
C23 C22 N14 112.9(8) . .
C23 C22 C27 115.9(9) . .
N14 C22 C27 107.9(8) . .
C23 C22A N14 112.9(9) . .
C23 C22A C27 112.9(8) . .
N14 C22A C27 114.0(9) . .
C25 C26A C27 115.3(11) . .
C25 C26A H26A 108.4 . .
C27 C26A H26A 108.4 . .
C25 C26A H26B 108.4 . .
C27 C26A H26B 108.4 . .
H26A C26A H26B 107.5 . .
C25 C26 C27 113.8(10) . .
C25 C26 H26C 108.8 . .
C27 C26 H26C 108.8 . .
C25 C26 H26D 108.8 . .
C27 C26 H26D 108.8 . .
H26C C26 H26D 107.7 . .
C20 C19 C18 119.3(18) . .
C20 C19 H19A 107.5 . .
C18 C19 H19A 107.5 . .
C20 C19 H19B 107.5 . .
C18 C19 H19B 107.5 . .
H19A C19 H19B 107.0 . .
C20 C19A C18 114.4(13) . .
C20 C19A H19C 108.7 . .
C18 C19A H19C 108.7 . .
C20 C19A H19D 108.7 . .
C18 C19A H19D 108.7 . .
H19C C19A H19D 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N15 2.085(4) 2_456
Ni1 N15 2.085(4) .
Ni1 N14 2.107(4) 2_456
Ni1 N14 2.107(4) .
Ni1 N10 2.128(4) .
Ni1 N10 2.128(4) 2_456
Ni2 N13 2.080(4) 2_566
Ni2 N13 2.080(4) .
Ni2 N12 2.097(4) .
Ni2 N12 2.097(4) 2_566
Ni2 N11 2.132(4) 2_566
Ni2 N11 2.132(4) .
Fe1 C14 1.916(4) .
Fe1 C15 1.924(5) .
Fe1 C13 1.928(5) .
Fe1 N4 1.966(4) .
Fe1 N2 1.977(4) .
Fe1 N6 1.991(3) .
N1 C1 1.345(6) .
N1 N2 1.364(5) .
N1 B1 1.547(6) .
N2 C3 1.336(6) .
N3 C4 1.327(6) .
N3 N4 1.365(5) .
N3 B1 1.547(6) .
N4 C6 1.325(6) .
N5 C7 1.342(6) .
N5 N6 1.362(5) .
N5 B1 1.537(7) .
N6 C9 1.324(6) .
N7 C10 1.341(6) .
N7 N8 1.343(7) .
N7 B1 1.508(6) .
C10 C12 1.324(8) .
C10 H10 0.9300 .
N9 C15 1.149(6) .
N10 C14 1.145(5) .
N11 C13 1.144(6) .
N12 C16 1.434(8) .
N12 H12A 0.9000 .
N12 H12C 0.9000 .
N13 C17 1.442(8) .
N13 H13A 0.9000 .
N13 H13B 0.9000 .
N14 C22A 1.458(12) .
N14 C22 1.540(11) .
N15 C23 1.440(7) .
N15 H15A 0.9000 .
N15 H15B 0.9000 .
C1 C2 1.360(8) .
C1 H1A 0.9300 .
C2 C3 1.377(7) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.374(8) .
C4 H4A 0.9300 .
C5 C6 1.379(8) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.360(8) .
C7 H7A 0.9300 .
C8 C9 1.381(7) .
C8 H8B 0.9300 .
C9 H9A 0.9300 .
N8 C11 1.372(8) .
C11 C12 1.321(10) .
C11 H11A 0.9300 .
C12 H12B 0.9300 .
C16 C17 1.344(9) .
C16 C21 1.478(8) .
C17 C18 1.494(9) .
C18 C19A 1.58(2) .
C18 C19 1.62(3) .
C20 C19 1.35(3) .
C20 C19A 1.48(2) .
C20 C21 1.480(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C23 C22 1.351(14) .
C23 C22A 1.434(13) .
C23 C24 1.488(7) .
C24 C25 1.492(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.332(17) .
C25 C26A 1.476(17) .
C27 C26A 1.504(15) .
C27 C22A 1.542(13) .
C27 C22 1.572(13) .
C27 C26 1.665(17) .
O1 Cl1 1.416(5) .
O2 Cl1 1.399(4) .
O3 Cl1 1.424(4) .
O4 Cl1 1.409(4) .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
C26 H26C 0.9700 .
C26 H26D 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19A H19C 0.9700 .
C19A H19D 0.9700 .
