#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179048 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301004.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_4301004
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Yi-Hua Zhao'
'Lei Zheng'
'Ru-Ji Wang'
'Ai-Li Cui'
'Osamu Sato'
_publ_section_title
;

[Fe(bpb)(CN)2]- as a Versatile Building Block for the Design of Novel

Low-Dimensional Heterobimetallic Systems: Synthesis, Crystal Structures,

and Magnetic Properties of Cyano-Bridged FeIII-NiII Complexes [(bpb)2-=

1,2-Bis(pyridine-2-carboxamido)benzenate]

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2050
_journal_page_last               2059
_journal_paper_doi               10.1021/ic0489903
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C64 H70 Fe2 N18 Ni O8'
_chemical_formula_weight         1389.79
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.203(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.181(2)
_cell_length_b                   10.490(2)
_cell_length_c                   24.058(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      5.9
_cell_volume                     3469.4(11)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       /w-scan
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7697
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, et. al., 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                3213
_reflns_number_total             6091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489903si20041029_042434_4.cif
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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_cell_volume        3469.5(12)
_cod_database_code               4301004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni Ni 0.5000 0.5000 0.5000 0.0540(3) Uani 1 2 d S . .
Fe Fe 0.19977(6) 0.65917(9) 0.56277(3) 0.0479(3) Uani 1 1 d . . .
O1 O 0.3188(5) 0.5561(6) 0.7249(2) 0.123(2) Uani 1 1 d . . .
O2 O 0.2216(4) 1.0122(5) 0.5036(2) 0.0938(18) Uani 1 1 d . . .
N7 N 0.5787(4) 0.6489(6) 0.5463(2) 0.0642(15) Uani 1 1 d . . .
H7A H 0.6431 0.6347 0.5493 0.077 Uiso 1 1 calc R . .
N8 N 0.5233(4) 0.3773(5) 0.5689(2) 0.0630(16) Uani 1 1 d . . .
H8A H 0.5839 0.3436 0.5736 0.076 Uiso 1 1 calc R . .
N2 N 0.3734(4) 0.5650(6) 0.5181(2) 0.0635(16) Uani 1 1 d . . .
N1 N -0.0041(4) 0.7032(6) 0.5858(2) 0.0689(17) Uani 1 1 d . . .
N5 N 0.2358(3) 0.8324(5) 0.56069(19) 0.0499(13) Uani 1 1 d . . .
N6 N 0.1346(4) 0.6947(5) 0.4810(2) 0.0487(13) Uani 1 1 d . . .
N4 N 0.2737(4) 0.6671(6) 0.63923(19) 0.0537(13) Uani 1 1 d . . .
N3 N 0.1870(4) 0.4769(5) 0.5845(2) 0.0574(14) Uani 1 1 d . . .
C21 C 0.5628(6) 0.6612(8) 0.6059(3) 0.075(2) Uani 1 1 d . . .
H21A H 0.6025 0.7305 0.6257 0.090 Uiso 1 1 calc R . .
H21B H 0.4952 0.6828 0.6030 0.090 Uiso 1 1 calc R . .
N9 N 0.5865(5) 0.5457(7) 0.6393(2) 0.0742(18) Uani 1 1 d . . .
C22 C 0.5190(6) 0.4409(8) 0.6242(3) 0.079(2) Uani 1 1 d . . .
H22A H 0.4535 0.4722 0.6209 0.094 Uiso 1 1 calc R . .
H22B H 0.5330 0.3782 0.6547 0.094 Uiso 1 1 calc R . .
C23 C 0.4527(6) 0.2732(8) 0.5514(3) 0.079(2) Uani 1 1 d . . .
H23A H 0.3885 0.3006 0.5539 0.095 Uiso 1 1 calc R . .
H23B H 0.4715 0.2001 0.5763 0.095 Uiso 1 1 calc R . .
C24 C 0.4513(5) 0.2380(7) 0.4902(3) 0.075(2) Uani 1 1 d . . .
H24A H 0.4084 0.1676 0.4769 0.090 Uiso 1 1 d R . .
H24B H 0.5159 0.2151 0.4881 0.090 Uiso 1 1 d R . .
C25 C 0.6901(5) 0.5131(8) 0.6585(3) 0.077(2) Uani 1 1 d . . .
H25A H 0.7194 0.5197 0.6262 0.092 Uiso 1 1 calc R . .
H25B H 0.6961 0.4253 0.6715 0.092 Uiso 1 1 calc R . .
C26 C 0.7446(6) 0.5973(8) 0.7059(3) 0.087(3) Uani 1 1 d . . .
H26A H 0.7467 0.6831 0.6913 0.104 Uiso 1 1 calc R . .
H26B H 0.7101 0.6003 0.7360 0.104 Uiso 1 1 calc R . .
C27 C 0.8472(6) 0.5516(7) 0.7309(3) 0.067(2) Uani 1 1 d . . .
C29 C 0.8664(7) 0.4581(9) 0.7719(4) 0.094(3) Uani 1 1 d . . .
H29A H 0.8162 0.4237 0.7858 0.112 Uiso 1 1 calc R . .
C32 C 0.9602(10) 0.4153(10) 0.7925(4) 0.112(4) Uani 1 1 d . . .
H32A H 0.9726 0.3526 0.8207 0.134 Uiso 1 1 calc R . .
C31 C 1.0348(8) 0.4615(11) 0.7731(4) 0.103(3) Uani 1 1 d . . .
H31A H 1.0975 0.4296 0.7863 0.124 Uiso 1 1 calc R . .
C30 C 1.0151(6) 0.5565(9) 0.7332(3) 0.085(3) Uani 1 1 d . . .
H30A H 1.0660 0.5926 0.7206 0.103 Uiso 1 1 calc R . .
C28 C 0.9232(6) 0.5996(8) 0.7117(3) 0.072(2) Uani 1 1 d . . .
H28A H 0.9118 0.6626 0.6836 0.087 Uiso 1 1 calc R . .
C2 C 0.3087(5) 0.6017(6) 0.5334(2) 0.0507(16) Uani 1 1 d . . .
C1 C 0.0731(5) 0.6909(6) 0.5796(2) 0.0513(16) Uani 1 1 d . . .
C9 C 0.3018(5) 0.8748(7) 0.6104(3) 0.0556(17) Uani 1 1 d . . .
C14 C 0.3235(5) 0.7823(7) 0.6543(3) 0.0583(18) Uani 1 1 d . . .
C13 C 0.3929(5) 0.8107(9) 0.7053(3) 0.077(2) Uani 1 1 d . . .
H13A H 0.4086 0.7504 0.7345 0.092 Uiso 1 1 calc R . .
C12 C 0.4374(6) 0.9267(11) 0.7121(3) 0.100(3) Uani 1 1 d . . .
H12A H 0.4824 0.9451 0.7463 0.120 Uiso 1 1 calc R . .
C11 C 0.4174(6) 1.0170(9) 0.6697(3) 0.092(3) Uani 1 1 d . . .
H11A H 0.4499 1.0947 0.6750 0.110 Uiso 1 1 calc R . .
C10 C 0.3482(5) 0.9929(8) 0.6183(3) 0.074(2) Uani 1 1 d . . .
H10A H 0.3334 1.0549 0.5898 0.088 Uiso 1 1 calc R . .
C8 C 0.2046(5) 0.9003(7) 0.5124(3) 0.0607(18) Uani 1 1 d . . .
C7 C 0.1440(5) 0.8181(7) 0.4669(3) 0.0571(17) Uani 1 1 d . . .
C6 C 0.1056(6) 0.8634(8) 0.4124(3) 0.084(3) Uani 1 1 d . . .
H6A H 0.1119 0.9489 0.4037 0.101 Uiso 1 1 calc R . .
C5 C 0.0574(7) 0.7793(10) 0.3707(3) 0.100(3) Uani 1 1 d . . .
H5A H 0.0308 0.8075 0.3335 0.120 Uiso 1 1 calc R . .
C4 C 0.0494(6) 0.6538(9) 0.3848(3) 0.084(2) Uani 1 1 d . . .
H4A H 0.0178 0.5953 0.3575 0.101 Uiso 1 1 calc R . .
C3 C 0.0890(5) 0.6168(7) 0.4402(3) 0.069(2) Uani 1 1 d . . .
H3A H 0.0834 0.5316 0.4497 0.083 Uiso 1 1 calc R . .
C15 C 0.2780(6) 0.5649(8) 0.6731(3) 0.076(2) Uani 1 1 d . . .
C16 C 0.2283(6) 0.4545(8) 0.6402(3) 0.071(2) Uani 1 1 d . . .
C17 C 0.2314(7) 0.3368(10) 0.6642(4) 0.096(3) Uani 1 1 d . . .
H17A H 0.2599 0.3255 0.7031 0.115 Uiso 1 1 calc R . .
C18 C 0.1925(8) 0.2356(10) 0.6309(5) 0.111(4) Uani 1 1 d . . .
H18A H 0.1938 0.1544 0.6466 0.133 Uiso 1 1 calc R . .
C19 C 0.1512(7) 0.2561(8) 0.5735(4) 0.092(3) Uani 1 1 d . . .
H19A H 0.1250 0.1884 0.5498 0.110 Uiso 1 1 calc R . .
C20 C 0.1491(6) 0.3771(7) 0.5517(3) 0.075(2) Uani 1 1 d . . .
H20A H 0.1206 0.3903 0.5130 0.090 Uiso 1 1 calc R . .
O1W O 0.2095(4) 0.2289(6) 0.4293(3) 0.0975(19) Uani 1 1 d . . .
H1C H 0.2334 0.1733 0.4545 0.11(3) Uiso 1 1 d R . .
H1D H 0.1496 0.2487 0.4196 0.13(4) Uiso 1 1 d R . .
O2W O 0.3340(6) 0.6043(16) 0.8563(4) 0.322(9) Uani 1 1 d . . .
H2C H 0.3176 0.5269 0.8492 0.06(2) Uiso 1 1 d R . .
H2D H 0.3297 0.6559 0.8828 0.07(2) Uiso 1 1 d 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
_geom_angle_publ_flag
N2 Ni N2 180.0(3) . 3_666 ?
N2 Ni N8 89.3(2) . 3_666 ?
N2 Ni N8 90.7(2) 3_666 3_666 ?
N2 Ni N8 90.7(2) . . ?
N2 Ni N8 89.3(2) 3_666 . ?
N8 Ni N8 180.000(1) 3_666 . ?
N2 Ni N7 88.9(2) . 3_666 ?
N2 Ni N7 91.1(2) 3_666 3_666 ?
N8 Ni N7 94.6(2) 3_666 3_666 ?
N8 Ni N7 85.4(2) . 3_666 ?
N2 Ni N7 91.1(2) . . ?
N2 Ni N7 88.9(2) 3_666 . ?
N8 Ni N7 85.4(2) 3_666 . ?
N8 Ni N7 94.6(2) . . ?
N7 Ni N7 180.0(2) 3_666 . ?
N4 Fe N5 83.9(2) . . ?
N4 Fe C2 93.8(2) . . ?
N5 Fe C2 92.5(2) . . ?
N4 Fe C1 96.3(2) . . ?
N5 Fe C1 96.3(2) . . ?
C2 Fe C1 167.2(3) . . ?
N4 Fe N6 165.6(2) . . ?
N5 Fe N6 81.8(2) . . ?
C2 Fe N6 85.2(2) . . ?
C1 Fe N6 86.9(2) . . ?
N4 Fe N3 81.5(2) . . ?
N5 Fe N3 165.2(2) . . ?
C2 Fe N3 86.0(2) . . ?
C1 Fe N3 87.8(2) . . ?
N6 Fe N3 112.7(2) . . ?
C24 N7 C21 114.0(6) 3_666 . ?
C24 N7 Ni 104.4(4) 3_666 . ?
C21 N7 Ni 112.8(4) . . ?
C24 N7 H7A 108.5 3_666 . ?
C21 N7 H7A 108.5 . . ?
Ni N7 H7A 108.5 . . ?
C23 N8 C22 114.2(6) . . ?
C23 N8 Ni 105.7(4) . . ?
C22 N8 Ni 113.7(5) . . ?
C23 N8 H8A 107.7 . . ?
C22 N8 H8A 107.7 . . ?
Ni N8 H8A 107.7 . . ?
C2 N2 Ni 173.4(5) . . ?
C8 N5 C9 125.5(6) . . ?
C8 N5 Fe 120.0(4) . . ?
C9 N5 Fe 114.3(4) . . ?
C3 N6 C7 117.9(6) . . ?
C3 N6 Fe 130.0(5) . . ?
C7 N6 Fe 112.1(4) . . ?
C15 N4 C14 126.1(6) . . ?
C15 N4 Fe 119.3(5) . . ?
C14 N4 Fe 114.5(4) . . ?
C20 N3 C16 117.6(6) . . ?
C20 N3 Fe 129.9(5) . . ?
C16 N3 Fe 112.4(5) . . ?
N9 C21 N7 112.8(6) . . ?
N9 C21 H21A 109.0 . . ?
N7 C21 H21A 109.0 . . ?
N9 C21 H21B 109.0 . . ?
N7 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 N9 C21 116.6(6) . . ?
C22 N9 C25 116.9(7) . . ?
C21 N9 C25 116.6(7) . . ?
N9 C22 N8 113.1(6) . . ?
N9 C22 H22A 109.0 . . ?
N8 C22 H22A 109.0 . . ?
N9 C22 H22B 108.9 . . ?
N8 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
N8 C23 C24 107.7(6) . . ?
N8 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
N8 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N7 C24 C23 108.4(6) 3_666 . ?
N7 C24 H24A 110.8 3_666 . ?
C23 C24 H24A 111.6 . . ?
N7 C24 H24B 108.1 3_666 . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 108.9 . . ?
N9 C25 C26 113.1(6) . . ?
N9 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N9 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 112.5(6) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C29 118.2(8) . . ?
C28 C27 C26 120.7(7) . . ?
C29 C27 C26 121.0(8) . . ?
C27 C29 C32 119.7(9) . . ?
C27 C29 H29A 120.1 . . ?
C32 C29 H29A 120.1 . . ?
C31 C32 C29 122.0(10) . . ?
C31 C32 H32A 119.0 . . ?
C29 C32 H32A 119.0 . . ?
C32 C31 C30 117.7(10) . . ?
C32 C31 H31A 121.2 . . ?
C30 C31 H31A 121.2 . . ?
C28 C30 C31 121.6(9) . . ?
C28 C30 H30A 119.2 . . ?
C31 C30 H30A 119.2 . . ?
C30 C28 C27 120.7(8) . . ?
C30 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
N2 C2 Fe 177.2(6) . . ?
N1 C1 Fe 174.4(6) . . ?
C10 C9 N5 126.4(6) . . ?
C10 C9 C14 120.0(6) . . ?
N5 C9 C14 113.5(6) . . ?
N4 C14 C13 127.6(7) . . ?
N4 C14 C9 113.3(5) . . ?
C13 C14 C9 119.1(7) . . ?
C12 C13 C14 119.9(8) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C9 C10 C11 119.0(7) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
O2 C8 N5 128.3(7) . . ?
O2 C8 C7 122.0(6) . . ?
N5 C8 C7 109.7(6) . . ?
N6 C7 C6 121.9(6) . . ?
N6 C7 C8 116.4(6) . . ?
C6 C7 C8 121.5(7) . . ?
C7 C6 C5 118.7(8) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C4 C5 C6 119.2(8) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C3 C4 C5 118.3(8) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N6 C3 C4 123.9(7) . . ?
N6 C3 H3A 118.1 . . ?
C4 C3 H3A 118.1 . . ?
O1 C15 N4 127.6(8) . . ?
O1 C15 C16 121.4(8) . . ?
N4 C15 C16 110.9(6) . . ?
N3 C16 C17 122.9(8) . . ?
N3 C16 C15 115.5(7) . . ?
C17 C16 C15 121.4(8) . . ?
C16 C17 C18 119.4(9) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C17 C18 C19 118.6(9) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C20 C19 C18 119.5(9) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
N3 C20 C19 122.0(8) . . ?
N3 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
H1C O1W H1D 124.0 . . ?
H2C O2W H2D 133.8 . . ?
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
Ni N2 2.065(6) . ?
Ni N2 2.065(6) 3_666 ?
Ni N8 2.060(5) 3_666 ?
Ni N8 2.060(5) . ?
Ni N7 2.077(5) 3_666 ?
Ni N7 2.077(5) . ?
Fe N4 1.883(5) . ?
Fe N5 1.892(5) . ?
Fe C2 1.946(7) . ?
Fe C1 1.965(7) . ?
Fe N6 1.993(5) . ?
Fe N3 2.002(6) . ?
O1 C15 1.242(8) . ?
O2 C8 1.227(8) . ?
N7 C24 1.474(8) 3_666 ?
N7 C21 1.512(8) . ?
N7 H7A 0.9100 . ?
N8 C23 1.472(8) . ?
N8 C22 1.502(8) . ?
N8 H8A 0.9100 . ?
N2 C2 1.135(7) . ?
N1 C1 1.147(7) . ?
N5 C8 1.341(8) . ?
N5 C9 1.398(7) . ?
N6 C3 1.318(8) . ?
N6 C7 1.352(8) . ?
N4 C15 1.338(9) . ?
N4 C14 1.402(8) . ?
N3 C20 1.341(8) . ?
N3 C16 1.345(8) . ?
C21 N9 1.448(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N9 C22 1.445(9) . ?
N9 C25 1.468(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.514(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N7 1.474(8) 3_666 ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C25 C26 1.499(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.509(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.369(10) . ?
C27 C29 1.371(11) . ?
C29 C32 1.377(12) . ?
C29 H29A 0.9300 . ?
C32 C31 1.346(13) . ?
C32 H32A 0.9300 . ?
C31 C30 1.363(12) . ?
C31 H31A 0.9300 . ?
C30 C28 1.357(10) . ?
C30 H30A 0.9300 . ?
C28 H28A 0.9300 . ?
C9 C10 1.394(9) . ?
C9 C14 1.411(9) . ?
C14 C13 1.405(9) . ?
C13 C12 1.361(11) . ?
C13 H13A 0.9300 . ?
C12 C11 1.370(11) . ?
C12 H12A 0.9300 . ?
C11 C10 1.399(9) . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9300 . ?
C8 C7 1.490(9) . ?
C7 C6 1.376(8) . ?
C6 C5 1.384(10) . ?
C6 H6A 0.9300 . ?
C5 C4 1.372(11) . ?
C5 H5A 0.9300 . ?
C4 C3 1.369(9) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C15 C16 1.480(10) . ?
C16 C17 1.360(10) . ?
C17 C18 1.362(12) . ?
C17 H17A 0.9300 . ?
C18 C19 1.378(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
O1W H1C 0.8501 . ?
O1W H1D 0.8500 . ?
O2W H2C 0.8500 . ?
O2W H2D 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1C O2 0.85 2.09 2.871(8) 152.2 1_545
