#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306130.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_4306130
loop_
_publ_author_name
'Cai-Feng Wang'
'Zhi-Guo Gu'
'Xiao-Mei Lu'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_contact_author_address
;
   Coordination Chemistry Institute and the State Key Laboratory of 
   Coordination Chemistry, Nanjing University, 
   Nanjing 210093, P. R.China          
;
_publ_contact_author_email       zuojl@nju.edu.cn
_publ_contact_author_fax         '86 25 83314502'
_publ_contact_author_name        'Prof. Jing-Lin Zuo'
_publ_contact_author_phone       '86 25 83593893'
_publ_section_title
;
Ferroelectric Heterobimetallic Clusters with Ferromagnetic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7957
_journal_page_last               7959
_journal_paper_doi               10.1021/ic801049e
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H52 B2 Fe2 N22 Ni'
_chemical_formula_sum            'C38 H52 B2 Fe2 N22 Ni'
_chemical_formula_weight         1009.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.8900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1629(8)
_cell_length_b                   27.033(2)
_cell_length_c                   9.9552(9)
_cell_measurement_reflns_used    6341
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.24
_cell_volume                     2393.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13135
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0639
_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)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                7945
_reflns_number_total             9249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801049e_si_002_2.cif
_cod_data_source_block           280317b_0m
_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      'P 1 21 1 '
_cod_database_code               4306130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
B1 B 0.5789(7) 0.1238(2) 0.9380(6) 0.0246(12) Uani 1 1 d . . .
B2 B -0.2131(7) 0.5022(2) 0.6849(6) 0.0233(12) Uani 1 1 d . . .
C1 C 0.6064(7) 0.2043(3) 1.0943(6) 0.0397(14) Uani 1 1 d . . .
H1 H 0.5925 0.1902 1.1756 0.048 Uiso 1 1 calc R . .
C2 C 0.6294(8) 0.2539(2) 1.0745(7) 0.0430(15) Uani 1 1 d . . .
H2 H 0.6365 0.2794 1.1384 0.052 Uiso 1 1 calc R . .
C3 C 0.6399(7) 0.2573(2) 0.9365(7) 0.0363(13) Uani 1 1 d . . .
H3 H 0.6536 0.2864 0.8913 0.044 Uiso 1 1 calc R . .
C4 C 0.3182(7) 0.0960(2) 0.7832(8) 0.0440(15) Uani 1 1 d . . .
H4 H 0.2848 0.0760 0.8457 0.053 Uiso 1 1 calc R . .
C5 C 0.2432(6) 0.1043(2) 0.6487(7) 0.0410(15) Uani 1 1 d . . .
H5 H 0.1508 0.0913 0.6024 0.049 Uiso 1 1 calc R . .
C6 C 0.3347(7) 0.1363(2) 0.5961(7) 0.0396(14) Uani 1 1 d . . .
H6 H 0.3126 0.1484 0.5061 0.048 Uiso 1 1 calc R . .
C7 C 0.8124(7) 0.0679(2) 0.9257(6) 0.0319(12) Uani 1 1 d . . .
H7 H 0.8056 0.0445 0.9925 0.038 Uiso 1 1 calc R . .
C8 C 0.9191(6) 0.0679(2) 0.8497(6) 0.0333(12) Uani 1 1 d . . .
H8 H 0.9970 0.0455 0.8536 0.040 Uiso 1 1 calc R . .
C9 C 0.8827(6) 0.1100(2) 0.7641(6) 0.0272(11) Uani 1 1 d . . .
H9 H 0.9352 0.1207 0.7002 0.033 Uiso 1 1 calc R . .
C10 C 0.5513(8) 0.0915(3) 1.0665(7) 0.0446(16) Uani 1 1 d . . .
H10A H 0.4669 0.1047 1.0962 0.067 Uiso 1 1 d R . .
H10B H 0.6391 0.0927 1.1419 0.067 Uiso 1 1 d R . .
H10C H 0.5312 0.0579 1.0370 0.067 Uiso 1 1 d R . .
C11 C 0.6418(7) 0.1650(2) 0.5141(6) 0.0358(13) Uani 1 1 d . . .
C12 C 0.8142(7) 0.2268(2) 0.6947(6) 0.0332(12) Uani 1 1 d . . .
C13 C 0.5117(6) 0.24075(19) 0.6070(6) 0.0261(11) Uani 1 1 d . . .
C14 C 0.3135(7) 0.3963(2) 0.6748(6) 0.0358(13) Uani 1 1 d . . .
H14 H 0.2123 0.4105 0.6499 0.043 Uiso 1 1 calc R . .
C15 C 0.4231(8) 0.4365(3) 0.7483(7) 0.0473(16) Uani 1 1 d . . .
H15A H 0.5253 0.4241 0.7659 0.057 Uiso 1 1 calc R . .
H15B H 0.4157 0.4652 0.6887 0.057 Uiso 1 1 calc R . .
C16 C 0.3882(9) 0.4514(3) 0.8836(7) 0.0516(18) Uani 1 1 d . . .
H16A H 0.4621 0.4753 0.9301 0.062 Uiso 1 1 calc R . .
H16B H 0.2901 0.4670 0.8649 0.062 Uiso 1 1 calc R . .
C17 C 0.3891(8) 0.4077(3) 0.9767(8) 0.0512(18) Uani 1 1 d . . .
H17A H 0.3615 0.4184 1.0602 0.061 Uiso 1 1 calc R . .
H17B H 0.4899 0.3940 1.0031 0.061 Uiso 1 1 calc R . .
C18 C 0.2808(9) 0.3678(3) 0.9065(7) 0.0472(16) Uani 1 1 d . . .
H18A H 0.1786 0.3801 0.8911 0.057 Uiso 1 1 calc R . .
H18B H 0.2901 0.3392 0.9669 0.057 Uiso 1 1 calc R . .
C19 C 0.3112(8) 0.3523(3) 0.7693(7) 0.0426(15) Uani 1 1 d . . .
H19 H 0.4114 0.3373 0.7892 0.051 Uiso 1 1 calc R . .
C20 C 0.2162(6) 0.2533(2) 0.2436(6) 0.0309(12) Uani 1 1 d . . .
H20 H 0.2981 0.2321 0.2939 0.037 Uiso 1 1 calc R . .
C21 C 0.1978(9) 0.2440(3) 0.0887(7) 0.0513(18) Uani 1 1 d . . .
H21A H 0.1206 0.2657 0.0361 0.062 Uiso 1 1 calc R . .
H21B H 0.2913 0.2515 0.0637 0.062 Uiso 1 1 calc R . .
C22 C 0.1548(9) 0.1906(3) 0.0528(8) 0.059(2) Uani 1 1 d . . .
H22A H 0.1403 0.1859 -0.0461 0.071 Uiso 1 1 calc R . .
H22B H 0.2364 0.1692 0.0992 0.071 Uiso 1 1 calc R . .
C23 C 0.0133(9) 0.1761(3) 0.0947(8) 0.059(2) Uani 1 1 d . . .
H23A H -0.0075 0.1414 0.0742 0.071 Uiso 1 1 calc R . .
H23B H -0.0706 0.1951 0.0414 0.071 Uiso 1 1 calc R . .
C24 C 0.0286(8) 0.1853(3) 0.2503(8) 0.0500(16) Uani 1 1 d . . .
H24A H -0.0663 0.1780 0.2731 0.060 Uiso 1 1 calc R . .
H24B H 0.1041 0.1632 0.3037 0.060 Uiso 1 1 calc R . .
C25 C 0.0734(7) 0.2389(2) 0.2892(7) 0.0375(13) Uani 1 1 d . . .
H25 H -0.0085 0.2604 0.2405 0.045 Uiso 1 1 calc R . .
C26 C -0.0554(7) 0.3867(2) 0.4196(6) 0.0301(12) Uani 1 1 d . . .
C27 C -0.3522(6) 0.3841(2) 0.3514(6) 0.0325(13) Uani 1 1 d . . .
C28 C -0.2071(7) 0.4575(2) 0.2481(6) 0.0315(12) Uani 1 1 d . . .
C29 C 0.0347(7) 0.5473(2) 0.6567(6) 0.0329(12) Uani 1 1 d . . .
H29 H 0.0449 0.5702 0.7280 0.040 Uiso 1 1 calc R . .
C30 C 0.1297(6) 0.5421(2) 0.5683(7) 0.0358(13) Uani 1 1 d . . .
H30 H 0.2149 0.5606 0.5669 0.043 Uiso 1 1 calc R . .
C31 C 0.0680(6) 0.5024(2) 0.4805(6) 0.0304(12) Uani 1 1 d . . .
H31 H 0.1078 0.4899 0.4098 0.036 Uiso 1 1 calc R . .
C32 C -0.4735(6) 0.53852(19) 0.5429(6) 0.0309(12) Uani 1 1 d . . .
H32 H -0.4937 0.5604 0.6084 0.037 Uiso 1 1 calc R . .
C33 C -0.5610(7) 0.5315(2) 0.4136(6) 0.0354(13) Uani 1 1 d . . .
H33 H -0.6493 0.5481 0.3723 0.042 Uiso 1 1 calc R . .
C34 C -0.4918(6) 0.4947(2) 0.3565(6) 0.0325(12) Uani 1 1 d . . .
H34 H -0.5283 0.4809 0.2692 0.039 Uiso 1 1 calc R . .
C35 C -0.1793(7) 0.4231(2) 0.8438(6) 0.0365(13) Uani 1 1 d . . .
H35 H -0.1736 0.4381 0.9289 0.044 Uiso 1 1 calc R . .
C36 C -0.1692(8) 0.3740(3) 0.8229(7) 0.0459(16) Uani 1 1 d . . .
H36 H -0.1541 0.3492 0.8896 0.055 Uiso 1 1 calc R . .
C37 C -0.1858(7) 0.3681(2) 0.6836(7) 0.0374(14) Uani 1 1 d . . .
H37 H -0.1860 0.3378 0.6392 0.045 Uiso 1 1 calc R . .
C38 C -0.2175(8) 0.5369(2) 0.8094(6) 0.0388(14) Uani 1 1 d . . .
H38A H -0.2180 0.5710 0.7824 0.058 Uiso 1 1 d R . .
H38B H -0.1304 0.5305 0.8828 0.058 Uiso 1 1 d R . .
H38C H -0.3066 0.5299 0.8407 0.058 Uiso 1 1 d R . .
Fe1 Fe 0.63731(8) 0.18795(2) 0.69634(7) 0.02155(16) Uani 1 1 d . . .
Fe2 Fe -0.20582(8) 0.43398(2) 0.43136(7) 0.02069(16) Uani 1 1 d . . .
N1 N 0.6071(5) 0.17946(17) 0.9768(4) 0.0275(9) Uani 1 1 d . . .
N2 N 0.6268(5) 0.21167(17) 0.8798(5) 0.0276(10) Uani 1 1 d . . .
N3 N 0.4485(5) 0.12159(16) 0.8103(5) 0.0288(10) Uani 1 1 d . . .
N4 N 0.4579(5) 0.14699(16) 0.6922(5) 0.0256(9) Uani 1 1 d . . .
N5 N 0.7200(5) 0.10614(16) 0.8895(4) 0.0254(9) Uani 1 1 d . . .
N6 N 0.7624(5) 0.13205(16) 0.7885(5) 0.0234(9) Uani 1 1 d . . .
N7 N 0.6404(7) 0.1497(2) 0.4084(5) 0.0394(12) Uani 1 1 d . . .
N8 N 0.9216(6) 0.24820(19) 0.6940(5) 0.0366(12) Uani 1 1 d . . .
N9 N 0.4238(6) 0.2701(2) 0.5607(6) 0.0366(11) Uani 1 1 d . . .
N10 N 0.3504(6) 0.3781(2) 0.5468(6) 0.0430(13) Uani 1 1 d . . .
H10D H 0.4497 0.3721 0.5621 0.052 Uiso 1 1 calc R . .
H10E H 0.3252 0.4009 0.4793 0.052 Uiso 1 1 calc R . .
N11 N 0.2049(7) 0.3155(2) 0.6948(5) 0.0416(12) Uani 1 1 d . . .
H11A H 0.1103 0.3241 0.6959 0.050 Uiso 1 1 calc R . .
H11B H 0.2246 0.2857 0.7352 0.050 Uiso 1 1 calc R . .
N12 N 0.2543(5) 0.30507(17) 0.2874(5) 0.0315(10) Uani 1 1 d . . .
H12A H 0.1929 0.3262 0.2304 0.038 Uiso 1 1 calc R . .
H12B H 0.3497 0.3118 0.2847 0.038 Uiso 1 1 calc R . .
N13 N 0.0975(6) 0.24819(19) 0.4388(5) 0.0366(11) Uani 1 1 d . . .
H13A H 0.1452 0.2223 0.4871 0.044 Uiso 1 1 calc R . .
H13B H 0.0085 0.2522 0.4609 0.044 Uiso 1 1 calc R . .
N14 N 0.0374(6) 0.35726(19) 0.4230(6) 0.0383(12) Uani 1 1 d . . .
N15 N -0.4384(7) 0.3553(2) 0.3066(7) 0.0505(15) Uani 1 1 d . . .
N16 N -0.2018(6) 0.4736(2) 0.1437(5) 0.0413(12) Uani 1 1 d . . .
N17 N -0.0746(5) 0.51340(17) 0.6208(4) 0.0239(9) Uani 1 1 d . . .
N18 N -0.0556(5) 0.48533(16) 0.5138(4) 0.0225(9) Uani 1 1 d . . .
N19 N -0.3512(5) 0.50833(16) 0.5613(4) 0.0234(9) Uani 1 1 d . . .
N20 N -0.3651(5) 0.48172(17) 0.4449(4) 0.0240(9) Uani 1 1 d . . .
N21 N -0.1987(5) 0.44678(17) 0.7222(5) 0.0299(10) Uani 1 1 d . . .
N22 N -0.2017(5) 0.41220(16) 0.6202(5) 0.0264(9) Uani 1 1 d . . .
Ni1 Ni 0.22837(7) 0.31267(2) 0.48801(7) 0.02672(16) 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'
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'
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
N3 B1 N1 107.2(4) . . ?
N3 B1 N5 105.8(4) . . ?
N1 B1 N5 105.8(4) . . ?
N3 B1 C10 113.5(5) . . ?
N1 B1 C10 111.9(5) . . ?
N5 B1 C10 112.2(5) . . ?
N21 B2 N19 107.5(4) . . ?
N21 B2 C38 114.2(5) . . ?
N19 B2 C38 113.3(5) . . ?
N21 B2 N17 104.6(4) . . ?
N19 B2 N17 103.9(4) . . ?
C38 B2 N17 112.4(5) . . ?
N1 C1 C2 109.1(6) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C1 C2 C3 104.6(5) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 109.3(6) . . ?
N2 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N3 C4 C5 108.9(6) . . ?
N3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
C4 C5 C6 105.3(5) . . ?
C4 C5 H5 127.3 . . ?
C6 C5 H5 127.3 . . ?
N4 C6 C5 110.5(6) . . ?
N4 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
N5 C7 C8 110.0(5) . . ?
N5 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C7 C8 C9 103.7(5) . . ?
C7 C8 H8 128.1 . . ?
C9 C8 H8 128.1 . . ?
N6 C9 C8 109.7(5) . . ?
N6 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
B1 C10 H10A 109.6 . . ?
B1 C10 H10B 109.9 . . ?
H10A C10 H10B 109.5 . . ?
B1 C10 H10C 108.9 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 Fe1 176.7(6) . . ?
N8 C12 Fe1 177.6(5) . . ?
N9 C13 Fe1 171.9(5) . . ?
N10 C14 C19 108.3(5) . . ?
N10 C14 C15 112.7(5) . . ?
C19 C14 C15 111.3(5) . . ?
N10 C14 H14 108.2 . . ?
C19 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C16 C15 C14 110.9(6) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.7(6) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 111.7(6) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 111.7(6) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N11 C19 C18 113.6(6) . . ?
N11 C19 C14 108.9(5) . . ?
C18 C19 C14 112.0(6) . . ?
N11 C19 H19 107.3 . . ?
C18 C19 H19 107.3 . . ?
C14 C19 H19 107.3 . . ?
N12 C20 C21 114.4(5) . . ?
N12 C20 C25 108.1(5) . . ?
C21 C20 C25 111.1(5) . . ?
N12 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C25 C20 H20 107.7 . . ?
C22 C21 C20 110.7(6) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 112.0(6) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 111.1(6) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.1(6) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N13 C25 C24 112.5(6) . . ?
N13 C25 C20 108.9(5) . . ?
C24 C25 C20 111.2(6) . . ?
N13 C25 H25 108.0 . . ?
C24 C25 H25 108.0 . . ?
C20 C25 H25 108.0 . . ?
N14 C26 Fe2 174.8(6) . . ?
N15 C27 Fe2 178.8(6) . . ?
N16 C28 Fe2 175.8(5) . . ?
N17 C29 C30 107.7(5) . . ?
N17 C29 H29 126.2 . . ?
C30 C29 H29 126.2 . . ?
C29 C30 C31 104.6(5) . . ?
C29 C30 H30 127.7 . . ?
C31 C30 H30 127.7 . . ?
N18 C31 C30 110.2(5) . . ?
N18 C31 H31 124.9 . . ?
C30 C31 H31 124.9 . . ?
C33 C32 N19 108.9(5) . . ?
C33 C32 H32 125.6 . . ?
N19 C32 H32 125.6 . . ?
C32 C33 C34 105.5(5) . . ?
C32 C33 H33 127.3 . . ?
C34 C33 H33 127.3 . . ?
N20 C34 C33 109.5(5) . . ?
N20 C34 H34 125.2 . . ?
C33 C34 H34 125.2 . . ?
N21 C35 C36 109.2(6) . . ?
N21 C35 H35 125.4 . . ?
C36 C35 H35 125.4 . . ?
C35 C36 C37 106.0(6) . . ?
C35 C36 H36 127.0 . . ?
C37 C36 H36 127.0 . . ?
N22 C37 C36 110.3(6) . . ?
N22 C37 H37 124.8 . . ?
C36 C37 H37 124.8 . . ?
B2 C38 H38A 110.7 . . ?
B2 C38 H38B 108.7 . . ?
H38A C38 H38B 109.5 . . ?
B2 C38 H38C 109.0 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 Fe1 C11 87.1(2) . . ?
C13 Fe1 C12 90.2(2) . . ?
C11 Fe1 C12 87.7(3) . . ?
C13 Fe1 N2 91.8(2) . . ?
C11 Fe1 N2 178.4(2) . . ?
C12 Fe1 N2 93.4(2) . . ?
C13 Fe1 N4 90.2(2) . . ?
C11 Fe1 N4 90.3(2) . . ?
C12 Fe1 N4 177.9(2) . . ?
N2 Fe1 N4 88.62(19) . . ?
C13 Fe1 N6 178.4(2) . . ?
C11 Fe1 N6 92.8(2) . . ?
C12 Fe1 N6 91.4(2) . . ?
N2 Fe1 N6 88.32(19) . . ?
N4 Fe1 N6 88.17(18) . . ?
C13 Fe1 Fe2 17.47(17) . . ?
C11 Fe1 Fe2 98.93(19) . . ?
C12 Fe1 Fe2 103.40(17) . . ?
N2 Fe1 Fe2 79.72(14) . . ?
N4 Fe1 Fe2 77.42(12) . . ?
N6 Fe1 Fe2 161.39(14) . . ?
C26 Fe2 C28 90.2(3) . . ?
C26 Fe2 C27 87.0(2) . . ?
C28 Fe2 C27 89.7(3) . . ?
C26 Fe2 N22 90.6(2) . . ?
C28 Fe2 N22 178.1(2) . . ?
C27 Fe2 N22 92.1(2) . . ?
C26 Fe2 N20 178.6(2) . . ?
C28 Fe2 N20 90.7(2) . . ?
C27 Fe2 N20 91.9(2) . . ?
N22 Fe2 N20 88.57(18) . . ?
C26 Fe2 N18 93.1(2) . . ?
C28 Fe2 N18 90.4(2) . . ?
C27 Fe2 N18 179.9(2) . . ?
N22 Fe2 N18 87.81(19) . . ?
N20 Fe2 N18 88.01(18) . . ?
C26 Fe2 Fe1 18.20(18) . . ?
C28 Fe2 Fe1 107.20(18) . . ?
C27 Fe2 Fe1 93.46(18) . . ?
N22 Fe2 Fe1 73.34(13) . . ?
N20 Fe2 Fe1 161.31(12) . . ?
N18 Fe2 Fe1 86.64(12) . . ?
N2 N1 C1 109.3(5) . . ?
N2 N1 B1 119.3(4) . . ?
C1 N1 B1 131.3(5) . . ?
N1 N2 C3 107.7(5) . . ?
N1 N2 Fe1 120.2(3) . . ?
C3 N2 Fe1 132.0(4) . . ?
C4 N3 N4 108.5(5) . . ?
C4 N3 B1 131.8(5) . . ?
N4 N3 B1 119.6(4) . . ?
C6 N4 N3 106.8(5) . . ?
C6 N4 Fe1 134.3(4) . . ?
N3 N4 Fe1 118.9(3) . . ?
C7 N5 N6 109.0(5) . . ?
C7 N5 B1 132.5(5) . . ?
N6 N5 B1 118.5(4) . . ?
C9 N6 N5 107.6(4) . . ?
C9 N6 Fe1 132.2(4) . . ?
N5 N6 Fe1 120.0(3) . . ?
C13 N9 Ni1 167.1(5) . . ?
C14 N10 Ni1 107.7(4) . . ?
C14 N10 H10D 110.2 . . ?
Ni1 N10 H10D 110.2 . . ?
C14 N10 H10E 110.2 . . ?
Ni1 N10 H10E 110.2 . . ?
H10D N10 H10E 108.5 . . ?
C19 N11 Ni1 107.8(4) . . ?
C19 N11 H11A 110.1 . . ?
Ni1 N11 H11A 110.1 . . ?
C19 N11 H11B 110.1 . . ?
Ni1 N11 H11B 110.1 . . ?
H11A N11 H11B 108.5 . . ?
C20 N12 Ni1 107.6(4) . . ?
C20 N12 H12A 110.2 . . ?
Ni1 N12 H12A 110.2 . . ?
C20 N12 H12B 110.2 . . ?
Ni1 N12 H12B 110.2 . . ?
H12A N12 H12B 108.5 . . ?
C25 N13 Ni1 108.4(4) . . ?
C25 N13 H13A 110.0 . . ?
Ni1 N13 H13A 110.0 . . ?
C25 N13 H13B 110.0 . . ?
Ni1 N13 H13B 110.0 . . ?
H13A N13 H13B 108.4 . . ?
C26 N14 Ni1 163.0(5) . . ?
C29 N17 N18 111.3(4) . . ?
C29 N17 B2 130.1(5) . . ?
N18 N17 B2 118.6(4) . . ?
C31 N18 N17 106.2(4) . . ?
C31 N18 Fe2 133.0(4) . . ?
N17 N18 Fe2 120.6(3) . . ?
N20 N19 C32 107.5(4) . . ?
N20 N19 B2 121.3(4) . . ?
C32 N19 B2 131.3(4) . . ?
C34 N20 N19 108.6(4) . . ?
C34 N20 Fe2 132.1(4) . . ?
N19 N20 Fe2 119.3(3) . . ?
C35 N21 N22 108.4(5) . . ?
C35 N21 B2 131.7(5) . . ?
N22 N21 B2 119.9(4) . . ?
C37 N22 N21 106.1(5) . . ?
C37 N22 Fe2 133.9(4) . . ?
N21 N22 Fe2 119.7(3) . . ?
N12 Ni1 N14 92.3(2) . . ?
N12 Ni1 N10 100.1(2) . . ?
N14 Ni1 N10 87.2(2) . . ?
N12 Ni1 N9 89.6(2) . . ?
N14 Ni1 N9 177.4(2) . . ?
N10 Ni1 N9 90.7(2) . . ?
N12 Ni1 N13 83.39(19) . . ?
N14 Ni1 N13 91.0(2) . . ?
N10 Ni1 N13 176.1(2) . . ?
N9 Ni1 N13 91.0(2) . . ?
N12 Ni1 N11 176.3(2) . . ?
N14 Ni1 N11 90.4(2) . . ?
N10 Ni1 N11 82.5(2) . . ?
N9 Ni1 N11 87.8(2) . . ?
N13 Ni1 N11 94.1(2) . . ?
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
B1 N3 1.523(7) . ?
B1 N1 1.559(7) . ?
B1 N5 1.559(8) . ?
B1 C10 1.617(8) . ?
B2 N21 1.542(7) . ?
B2 N19 1.548(7) . ?
B2 C38 1.561(8) . ?
B2 N17 1.580(7) . ?
C1 N1 1.350(7) . ?
C1 C2 1.378(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.349(7) . ?
C3 H3 0.9300 . ?
C4 N3 1.350(8) . ?
C4 C5 1.369(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C6 N4 1.325(7) . ?
C6 H6 0.9300 . ?
C7 N5 1.331(7) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(8) . ?
C8 H8 0.9300 . ?
C9 N6 1.326(7) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C11 N7 1.128(8) . ?
C11 Fe1 1.927(6) . ?
C12 N8 1.143(8) . ?
C12 Fe1 1.934(6) . ?
C13 N9 1.146(7) . ?
C13 Fe1 1.914(5) . ?
C14 N10 1.478(9) . ?
C14 C19 1.519(9) . ?
C14 C15 1.540(8) . ?
C14 H14 0.9800 . ?
C15 C16 1.512(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.516(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.517(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N11 1.463(8) . ?
C19 H19 0.9800 . ?
C20 N12 1.482(7) . ?
C20 C21 1.531(9) . ?
C20 C25 1.535(8) . ?
C20 H20 0.9800 . ?
C21 C22 1.516(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.506(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.542(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.531(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N13 1.474(8) . ?
C25 H25 0.9800 . ?
C26 N14 1.160(7) . ?
C26 Fe2 1.903(6) . ?
C27 N15 1.123(8) . ?
C27 Fe2 1.933(6) . ?
C28 N16 1.139(8) . ?
C28 Fe2 1.929(6) . ?
C29 N17 1.342(7) . ?
C29 C30 1.386(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.414(8) . ?
C30 H30 0.9300 . ?
C31 N18 1.336(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.357(9) . ?
C32 N19 1.363(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(9) . ?
C33 H33 0.9300 . ?
C34 N20 1.324(7) . ?
C34 H34 0.9300 . ?
C35 N21 1.344(7) . ?
C35 C36 1.350(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(10) . ?
C36 H36 0.9300 . ?
C37 N22 1.340(7) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9602 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Fe1 N2 1.960(5) . ?
Fe1 N4 1.974(5) . ?
Fe1 N6 1.984(4) . ?
Fe1 Ni1 5.0969(10) . ?
Fe1 Fe2 10.0545(11) . ?
Fe2 N22 1.962(5) . ?
Fe2 N20 1.977(4) . ?
Fe2 N18 1.988(4) . ?
Fe2 Ni1 5.0817(10) . ?
N1 N2 1.344(6) . ?
N3 N4 1.382(7) . ?
N5 N6 1.357(6) . ?
N9 Ni1 2.105(5) . ?
N10 Ni1 2.099(5) . ?
N10 H10D 0.9000 . ?
N10 H10E 0.9000 . ?
N11 Ni1 2.122(5) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 Ni1 2.077(5) . ?
N12 H12A 0.9000 . ?
N12 H12B 0.9000 . ?
N13 Ni1 2.106(5) . ?
N13 H13A 0.9000 . ?
N13 H13B 0.9000 . ?
N14 Ni1 2.095(5) . ?
N17 N18 1.353(6) . ?
N19 N20 1.343(6) . ?
N21 N22 1.375(6) . ?
