#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306129.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_4306129
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 rmad
_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                 103.817(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1464(14)
_cell_length_b                   27.001(4)
_cell_length_c                   9.9620(15)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.265
_cell_measurement_theta_min      2.236
_cell_volume                     2389.0(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12960
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8107
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_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         0.723
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                7776
_reflns_number_total             8002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801049e_si_002_1.cif
_cod_data_source_block           p21
_cod_original_cell_volume        2389.1(6)
_cod_original_sg_symbol_Hall     P2yb
_cod_database_code               4306129
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
Fe1 Fe 1.13705(6) 0.48455(2) 0.19613(5) 0.02458(13) Uani 1 1 d . . .
Fe2 Fe 0.29448(6) 0.23849(2) -0.06847(5) 0.02350(13) Uani 1 1 d . . .
Ni1 Ni 0.72814(6) 0.359887(19) -0.01209(6) 0.02982(13) Uani 1 1 d . . .
B1 B 1.0798(5) 0.54849(19) 0.4388(5) 0.0325(10) Uani 1 1 d . . .
B2 B 0.2869(5) 0.17000(18) 0.1830(5) 0.0278(10) Uani 1 1 d . . .
C1 C 1.1064(5) 0.4689(2) 0.5946(5) 0.0439(12) Uani 1 1 d . . .
H1 H 1.0942 0.4832 0.6761 0.053 Uiso 1 1 calc R . .
C2 C 1.1290(6) 0.4185(2) 0.5738(5) 0.0487(12) Uani 1 1 d . . .
H2 H 1.1354 0.3929 0.6373 0.058 Uiso 1 1 calc R . .
C3 C 1.1398(5) 0.41529(18) 0.4364(5) 0.0375(10) Uani 1 1 d . . .
H3 H 1.1541 0.3862 0.3913 0.045 Uiso 1 1 calc R . .
C4 C 0.8174(5) 0.57625(19) 0.2813(6) 0.0458(12) Uani 1 1 d . . .
H4 H 0.7837 0.5964 0.3433 0.055 Uiso 1 1 calc R . .
C5 C 0.7435(5) 0.5681(2) 0.1484(6) 0.0493(13) Uani 1 1 d . . .
H5 H 0.6509 0.5810 0.1020 0.059 Uiso 1 1 calc R . .
C6 C 0.8353(5) 0.53639(18) 0.0965(5) 0.0402(11) Uani 1 1 d . . .
H6 H 0.8143 0.5244 0.0064 0.048 Uiso 1 1 calc R . .
C7 C 1.3125(5) 0.60481(17) 0.4241(4) 0.0350(10) Uani 1 1 d . . .
H7 H 1.3067 0.6283 0.4909 0.042 Uiso 1 1 calc R . .
C8 C 1.4166(5) 0.60425(18) 0.3488(5) 0.0374(10) Uani 1 1 d . . .
H8 H 1.4950 0.6266 0.3527 0.045 Uiso 1 1 calc R . .
C9 C 1.3811(4) 0.56292(17) 0.2638(4) 0.0321(9) Uani 1 1 d . . .
H9 H 1.4336 0.5526 0.1996 0.039 Uiso 1 1 calc R . .
C10 C 1.0534(6) 0.5808(2) 0.5658(6) 0.0511(13) Uani 1 1 d . . .
H10A H 1.1442 0.5815 0.6379 0.077 Uiso 1 1 d R . .
H10B H 1.0258 0.6139 0.5350 0.077 Uiso 1 1 d R . .
H10C H 0.9740 0.5662 0.6005 0.077 Uiso 1 1 d R . .
C11 C 1.1408(5) 0.50842(18) 0.0148(4) 0.0366(10) Uani 1 1 d . . .
C12 C 1.3128(5) 0.44584(17) 0.1951(5) 0.0385(10) Uani 1 1 d . . .
C13 C 1.0107(5) 0.43147(16) 0.1088(4) 0.0311(9) Uani 1 1 d . . .
C14 C 0.8149(5) 0.27593(17) 0.1749(5) 0.0378(10) Uani 1 1 d . . .
H14 H 0.7132 0.2619 0.1507 0.045 Uiso 1 1 d R . .
C15 C 0.9223(7) 0.2359(2) 0.2471(6) 0.0634(15) Uani 1 1 d . . .
H15A H 0.9126 0.2070 0.1878 0.076 Uiso 1 1 calc R . .
H15B H 1.0249 0.2478 0.2624 0.076 Uiso 1 1 calc R . .
C16 C 0.8916(10) 0.2213(3) 0.3828(8) 0.085(2) Uani 1 1 d U . .
H16A H 0.9675 0.1978 0.4285 0.102 Uiso 1 1 calc R . .
H16B H 0.7944 0.2050 0.3663 0.102 Uiso 1 1 calc R . .
C17 C 0.8922(10) 0.2652(3) 0.4763(8) 0.093(2) Uani 1 1 d U . .
H17A H 0.9926 0.2793 0.5019 0.112 Uiso 1 1 calc R . .
H17B H 0.8653 0.2545 0.5602 0.112 Uiso 1 1 calc R . .
C18 C 0.7820(8) 0.3042(3) 0.4054(6) 0.0703(17) Uani 1 1 d U . .
H18A H 0.6805 0.2912 0.3892 0.084 Uiso 1 1 calc R . .
H18B H 0.7887 0.3329 0.4654 0.084 Uiso 1 1 calc R . .
C19 C 0.8129(6) 0.32008(19) 0.2693(5) 0.0439(11) Uani 1 1 d . . .
H19 H 0.9133 0.3351 0.2894 0.053 Uiso 1 1 calc R . .
C20 C 0.7154(5) 0.41946(17) -0.2570(5) 0.0351(10) Uani 1 1 d . . .
H20 H 0.7978 0.4405 -0.2070 0.042 Uiso 1 1 calc R . .
C21 C 0.6981(6) 0.4283(2) -0.4094(5) 0.0492(13) Uani 1 1 d . . .
H21A H 0.6217 0.4062 -0.4616 0.059 Uiso 1 1 calc R . .
H21B H 0.7924 0.4208 -0.4336 0.059 Uiso 1 1 calc R . .
C22 C 0.6536(7) 0.4820(2) -0.4490(6) 0.0610(15) Uani 1 1 d . . .
H22A H 0.7354 0.5039 -0.4055 0.073 Uiso 1 1 calc R . .
H22B H 0.6366 0.4858 -0.5483 0.073 Uiso 1 1 calc R . .
C23 C 0.5131(6) 0.4965(2) -0.4047(6) 0.0589(15) Uani 1 1 d . . .
H23A H 0.4285 0.4777 -0.4577 0.071 Uiso 1 1 calc R . .
H23B H 0.4927 0.5314 -0.4245 0.071 Uiso 1 1 calc R . .
C24 C 0.5279(6) 0.48731(19) -0.2507(6) 0.0512(13) Uani 1 1 d . . .
H24A H 0.4324 0.4942 -0.2283 0.061 Uiso 1 1 calc R . .
H24B H 0.6026 0.5097 -0.1973 0.061 Uiso 1 1 calc R . .
C25 C 0.5740(5) 0.43414(17) -0.2116(5) 0.0380(10) Uani 1 1 d . . .
H25 H 0.4921 0.4126 -0.2604 0.046 Uiso 1 1 calc R . .
C26 C 0.4457(4) 0.28602(16) -0.0796(4) 0.0292(9) Uani 1 1 d . . .
C27 C 0.1481(5) 0.28814(17) -0.1490(5) 0.0333(10) Uani 1 1 d . . .
C28 C 0.2947(5) 0.21559(17) -0.2514(4) 0.0330(9) Uani 1 1 d . . .
C29 C 0.5346(5) 0.12544(17) 0.1552(5) 0.0348(10) Uani 1 1 d . . .
H29 H 0.5455 0.1025 0.2266 0.042 Uiso 1 1 calc R . .
C30 C 0.6273(5) 0.13018(18) 0.0681(5) 0.0417(11) Uani 1 1 d . . .
H30 H 0.7117 0.1112 0.0664 0.050 Uiso 1 1 calc R . .
C31 C 0.5684(5) 0.16978(17) -0.0186(5) 0.0346(10) Uani 1 1 d . . .
H31 H 0.6098 0.1823 -0.0883 0.042 Uiso 1 1 calc R . .
C32 C 0.0278(5) 0.13378(16) 0.0430(5) 0.0342(9) Uani 1 1 d . . .
H32 H 0.0091 0.1113 0.1076 0.041 Uiso 1 1 calc R . .
C33 C -0.0614(5) 0.14133(18) -0.0856(5) 0.0392(11) Uani 1 1 d . . .
H33 H -0.1514 0.1254 -0.1259 0.047 Uiso 1 1 calc R . .
C34 C 0.0101(5) 0.17755(18) -0.1435(5) 0.0351(10) Uani 1 1 d . . .
H34 H -0.0251 0.1905 -0.2318 0.042 Uiso 1 1 calc R . .
C35 C 0.3220(5) 0.24931(19) 0.3441(4) 0.0385(10) Uani 1 1 d . . .
H35 H 0.3290 0.2341 0.4292 0.046 Uiso 1 1 calc R . .
C36 C 0.3311(6) 0.2986(2) 0.3223(5) 0.0471(12) Uani 1 1 d . . .
H36 H 0.3450 0.3236 0.3883 0.057 Uiso 1 1 calc R . .
C37 C 0.3156(5) 0.30401(18) 0.1828(5) 0.0396(11) Uani 1 1 d . . .
H37 H 0.3169 0.3341 0.1379 0.048 Uiso 1 1 calc R . .
C38 C 0.2833(6) 0.1360(2) 0.3110(5) 0.0458(12) Uani 1 1 d . . .
H38A H 0.3724 0.1417 0.3829 0.069 Uiso 1 1 d R . .
H38B H 0.2794 0.1019 0.2834 0.069 Uiso 1 1 d R . .
H38C H 0.1960 0.1438 0.3445 0.069 Uiso 1 1 d R . .
N1 N 1.1056(4) 0.49307(13) 0.4769(4) 0.0302(7) Uani 1 1 d . . .
N2 N 1.1263(4) 0.46087(13) 0.3795(3) 0.0280(7) Uani 1 1 d . . .
N3 N 0.9470(4) 0.55069(13) 0.3098(4) 0.0331(8) Uani 1 1 d . . .
N4 N 0.9581(4) 0.52551(13) 0.1942(4) 0.0291(7) Uani 1 1 d . . .
N5 N 1.2188(4) 0.56645(12) 0.3883(3) 0.0268(7) Uani 1 1 d . . .
N6 N 1.2616(4) 0.54045(12) 0.2880(3) 0.0255(7) Uani 1 1 d . . .
N7 N 1.1399(7) 0.52299(19) -0.0915(5) 0.0613(13) Uani 1 1 d . . .
N8 N 1.4206(5) 0.42398(19) 0.1950(6) 0.0626(14) Uani 1 1 d . . .
N9 N 0.9224(5) 0.40293(15) 0.0599(4) 0.0401(9) Uani 1 1 d . . .
N10 N 0.8500(4) 0.29439(15) 0.0464(5) 0.0434(10) Uani 1 1 d . . .
H10D H 0.8242 0.2716 -0.0210 0.052 Uiso 1 1 calc R . .
H10E H 0.9494 0.3003 0.0608 0.052 Uiso 1 1 calc R . .
N11 N 0.7060(5) 0.35679(16) 0.1918(4) 0.0420(9) Uani 1 1 d . . .
H11A H 0.7250 0.3868 0.2317 0.050 Uiso 1 1 calc R . .
H11B H 0.6112 0.3481 0.1929 0.050 Uiso 1 1 calc R . .
N12 N 0.7531(4) 0.36743(14) -0.2128(4) 0.0346(8) Uani 1 1 d . . .
H12A H 0.8485 0.3605 -0.2161 0.041 Uiso 1 1 calc R . .
H12B H 0.6912 0.3464 -0.2695 0.041 Uiso 1 1 calc R . .
N13 N 0.5974(4) 0.42399(15) -0.0622(4) 0.0395(9) Uani 1 1 d . . .
H13A H 0.5080 0.4198 -0.0409 0.047 Uiso 1 1 calc R . .
H13B H 0.6445 0.4498 -0.0131 0.047 Uiso 1 1 calc R . .
N14 N 0.5375(4) 0.31493(15) -0.0773(5) 0.0423(10) Uani 1 1 d . . .
N15 N 0.0615(5) 0.31685(18) -0.1926(5) 0.0528(11) Uani 1 1 d . . .
N16 N 0.2981(6) 0.1992(2) -0.3559(5) 0.0582(12) Uani 1 1 d . . .
N17 N 0.4249(4) 0.15921(13) 0.1214(3) 0.0263(7) Uani 1 1 d . . .
N18 N 0.4447(4) 0.18690(13) 0.0133(3) 0.0261(7) Uani 1 1 d . . .
N19 N 0.1478(4) 0.16419(12) 0.0615(3) 0.0254(7) Uani 1 1 d . . .
N20 N 0.1363(4) 0.19125(13) -0.0552(3) 0.0271(7) Uani 1 1 d . . .
N21 N 0.3013(4) 0.22611(13) 0.2218(4) 0.0303(8) Uani 1 1 d . . .
N22 N 0.2983(4) 0.26007(13) 0.1207(4) 0.0297(7) 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'
Ni Ni 0.3393 1.1124 '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'
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
C13 Fe1 C12 90.30(19) . . ?
C13 Fe1 C11 88.19(19) . . ?
C12 Fe1 C11 88.5(2) . . ?
C13 Fe1 N2 91.14(16) . . ?
C12 Fe1 N2 93.19(18) . . ?
C11 Fe1 N2 178.14(18) . . ?
C13 Fe1 N4 90.34(17) . . ?
C12 Fe1 N4 178.59(19) . . ?
C11 Fe1 N4 90.22(18) . . ?
N2 Fe1 N4 88.04(14) . . ?
C13 Fe1 N6 178.04(17) . . ?
C12 Fe1 N6 91.58(17) . . ?
C11 Fe1 N6 92.38(17) . . ?
N2 Fe1 N6 88.23(14) . . ?
N4 Fe1 N6 87.78(14) . . ?
C26 Fe2 C28 89.80(19) . . ?
C26 Fe2 C27 87.10(18) . . ?
C28 Fe2 C27 89.25(19) . . ?
C26 Fe2 N20 178.39(17) . . ?
C28 Fe2 N20 91.28(17) . . ?
C27 Fe2 N20 91.72(16) . . ?
C26 Fe2 N22 90.53(16) . . ?
C28 Fe2 N22 178.18(17) . . ?
C27 Fe2 N22 92.55(17) . . ?
N20 Fe2 N22 88.43(14) . . ?
C26 Fe2 N18 93.17(15) . . ?
C28 Fe2 N18 90.35(16) . . ?
C27 Fe2 N18 179.52(18) . . ?
N20 Fe2 N18 88.02(14) . . ?
N22 Fe2 N18 87.85(14) . . ?
N12 Ni1 N11 176.58(17) . . ?
N12 Ni1 N14 91.90(16) . . ?
N11 Ni1 N14 90.65(17) . . ?
N12 Ni1 N13 82.95(15) . . ?
N11 Ni1 N13 94.72(15) . . ?
N14 Ni1 N13 91.12(16) . . ?
N12 Ni1 N10 100.19(15) . . ?
N11 Ni1 N10 82.23(16) . . ?
N14 Ni1 N10 86.86(16) . . ?
N13 Ni1 N10 176.32(16) . . ?
N12 Ni1 N9 89.76(15) . . ?
N11 Ni1 N9 87.76(17) . . ?
N14 Ni1 N9 177.67(17) . . ?
N13 Ni1 N9 90.70(16) . . ?
N10 Ni1 N9 91.24(17) . . ?
N1 B1 N3 106.5(3) . . ?
N1 B1 N5 107.0(3) . . ?
N3 B1 N5 105.1(4) . . ?
N1 B1 C10 112.1(4) . . ?
N3 B1 C10 113.5(4) . . ?
N5 B1 C10 112.1(4) . . ?
N19 B2 N17 105.4(3) . . ?
N19 B2 N21 107.3(3) . . ?
N17 B2 N21 104.5(3) . . ?
N19 B2 C38 113.8(4) . . ?
N17 B2 C38 112.6(4) . . ?
N21 B2 C38 112.4(4) . . ?
N1 C1 C2 108.3(4) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C3 C2 C1 104.7(4) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N2 C3 C2 109.5(4) . . ?
N2 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N3 C4 C5 109.5(5) . . ?
N3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
C4 C5 C6 105.1(4) . . ?
C4 C5 H5 127.5 . . ?
C6 C5 H5 127.5 . . ?
N4 C6 C5 110.2(5) . . ?
N4 C6 H6 124.9 . . ?
C5 C6 H6 124.9 . . ?
N5 C7 C8 109.7(4) . . ?
N5 C7 H7 125.2 . . ?
C8 C7 H7 125.2 . . ?
C7 C8 C9 104.8(4) . . ?
C7 C8 H8 127.6 . . ?
C9 C8 H8 127.6 . . ?
N6 C9 C8 109.9(4) . . ?
N6 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
B1 C10 H10A 109.6 . . ?
B1 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
B1 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 Fe1 178.3(5) . . ?
N8 C12 Fe1 177.9(4) . . ?
N9 C13 Fe1 172.2(4) . . ?
N10 C14 C15 113.6(4) . . ?
N10 C14 C19 108.0(4) . . ?
C15 C14 C19 111.5(4) . . ?
N10 C14 H14 107.9 . . ?
C15 C14 H14 108.0 . . ?
C19 C14 H14 107.7 . . ?
C16 C15 C14 112.0(5) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 112.2(6) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 110.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.8(6) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N11 C19 C18 114.7(4) . . ?
N11 C19 C14 107.9(4) . . ?
C18 C19 C14 111.4(5) . . ?
N11 C19 H19 107.5 . . ?
C18 C19 H19 107.5 . . ?
C14 C19 H19 107.5 . . ?
N12 C20 C21 114.1(4) . . ?
N12 C20 C25 108.2(4) . . ?
C21 C20 C25 111.5(4) . . ?
N12 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C25 C20 H20 107.6 . . ?
C20 C21 C22 111.5(4) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 111.4(5) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 112.0(4) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.4(5) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N13 C25 C20 108.8(4) . . ?
N13 C25 C24 113.5(4) . . ?
C20 C25 C24 111.9(4) . . ?
N13 C25 H25 107.5 . . ?
C20 C25 H25 107.5 . . ?
C24 C25 H25 107.5 . . ?
N14 C26 Fe2 175.6(4) . . ?
N15 C27 Fe2 178.0(4) . . ?
N16 C28 Fe2 175.6(4) . . ?
N17 C29 C30 108.7(4) . . ?
N17 C29 H29 125.7 . . ?
C30 C29 H29 125.7 . . ?
C29 C30 C31 105.1(4) . . ?
C29 C30 H30 127.5 . . ?
C31 C30 H30 127.5 . . ?
N18 C31 C30 110.0(4) . . ?
N18 C31 H31 125.0 . . ?
C30 C31 H31 125.0 . . ?
N19 C32 C33 108.8(4) . . ?
N19 C32 H32 125.6 . . ?
C33 C32 H32 125.6 . . ?
C32 C33 C34 105.2(4) . . ?
C32 C33 H33 127.4 . . ?
C34 C33 H33 127.4 . . ?
N20 C34 C33 110.2(4) . . ?
N20 C34 H34 124.9 . . ?
C33 C34 H34 124.9 . . ?
N21 C35 C36 108.3(4) . . ?
N21 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
C35 C36 C37 105.7(4) . . ?
C35 C36 H36 127.1 . . ?
C37 C36 H36 127.1 . . ?
N22 C37 C36 110.4(5) . . ?
N22 C37 H37 124.8 . . ?
C36 C37 H37 124.8 . . ?
B2 C38 H38A 109.5 . . ?
B2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
B2 C38 H38C 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 N2 110.1(4) . . ?
C1 N1 B1 130.8(4) . . ?
N2 N1 B1 119.1(3) . . ?
C3 N2 N1 107.5(3) . . ?
C3 N2 Fe1 132.0(3) . . ?
N1 N2 Fe1 120.4(3) . . ?
C4 N3 N4 108.6(4) . . ?
C4 N3 B1 132.5(4) . . ?
N4 N3 B1 118.8(3) . . ?
C6 N4 N3 106.7(4) . . ?
C6 N4 Fe1 133.2(3) . . ?
N3 N4 Fe1 120.1(3) . . ?
C7 N5 N6 108.6(3) . . ?
C7 N5 B1 132.7(4) . . ?
N6 N5 B1 118.7(3) . . ?
C9 N6 N5 107.1(3) . . ?
C9 N6 Fe1 132.5(3) . . ?
N5 N6 Fe1 120.1(3) . . ?
C13 N9 Ni1 167.6(4) . . ?
C14 N10 Ni1 108.3(3) . . ?
C14 N10 H10D 110.0 . . ?
Ni1 N10 H10D 110.0 . . ?
C14 N10 H10E 110.0 . . ?
Ni1 N10 H10E 110.0 . . ?
H10D N10 H10E 108.4 . . ?
C19 N11 Ni1 109.2(3) . . ?
C19 N11 H11A 109.8 . . ?
Ni1 N11 H11A 109.8 . . ?
C19 N11 H11B 109.8 . . ?
Ni1 N11 H11B 109.8 . . ?
H11A N11 H11B 108.3 . . ?
C20 N12 Ni1 107.8(3) . . ?
C20 N12 H12A 110.1 . . ?
Ni1 N12 H12A 110.1 . . ?
C20 N12 H12B 110.1 . . ?
Ni1 N12 H12B 110.1 . . ?
H12A N12 H12B 108.5 . . ?
C25 N13 Ni1 109.3(3) . . ?
C25 N13 H13A 109.8 . . ?
Ni1 N13 H13A 109.8 . . ?
C25 N13 H13B 109.8 . . ?
Ni1 N13 H13B 109.8 . . ?
H13A N13 H13B 108.3 . . ?
C26 N14 Ni1 162.7(4) . . ?
C29 N17 N18 109.9(3) . . ?
C29 N17 B2 131.1(4) . . ?
N18 N17 B2 118.9(3) . . ?
C31 N18 N17 106.3(3) . . ?
C31 N18 Fe2 133.6(3) . . ?
N17 N18 Fe2 120.0(2) . . ?
C32 N19 N20 108.5(3) . . ?
C32 N19 B2 131.4(4) . . ?
N20 N19 B2 120.0(3) . . ?
C34 N20 N19 107.2(3) . . ?
C34 N20 Fe2 132.7(3) . . ?
N19 N20 Fe2 120.1(2) . . ?
C35 N21 N22 109.4(4) . . ?
C35 N21 B2 131.5(4) . . ?
N22 N21 B2 119.1(3) . . ?
C37 N22 N21 106.2(4) . . ?
C37 N22 Fe2 133.1(3) . . ?
N21 N22 Fe2 120.3(3) . . ?
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 C13 1.915(4) . ?
Fe1 C12 1.919(5) . ?
Fe1 C11 1.926(5) . ?
Fe1 N2 1.960(3) . ?
Fe1 N4 1.971(3) . ?
Fe1 N6 1.979(3) . ?
Fe2 C26 1.909(4) . ?
Fe2 C28 1.925(4) . ?
Fe2 C27 1.929(4) . ?
Fe2 N20 1.957(3) . ?
Fe2 N22 1.965(4) . ?
Fe2 N18 1.990(3) . ?
Ni1 N12 2.076(4) . ?
Ni1 N11 2.091(4) . ?
Ni1 N14 2.096(4) . ?
Ni1 N13 2.095(4) . ?
Ni1 N10 2.098(4) . ?
Ni1 N9 2.101(4) . ?
B1 N1 1.548(6) . ?
B1 N3 1.545(6) . ?
B1 N5 1.552(6) . ?
B1 C10 1.602(7) . ?
B2 N19 1.541(6) . ?
B2 N17 1.558(5) . ?
B2 N21 1.561(6) . ?
B2 C38 1.578(6) . ?
C1 N1 1.340(6) . ?
C1 C2 1.399(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.348(6) . ?
C3 H3 0.9300 . ?
C4 N3 1.342(6) . ?
C4 C5 1.353(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 N4 1.331(6) . ?
C6 H6 0.9300 . ?
C7 N5 1.338(6) . ?
C7 C8 1.345(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(6) . ?
C8 H8 0.9300 . ?
C9 N6 1.322(5) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N7 1.128(6) . ?
C12 N8 1.150(6) . ?
C13 N9 1.139(6) . ?
C14 N10 1.479(6) . ?
C14 C15 1.522(7) . ?
C14 C19 1.521(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.497(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.508(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.511(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.511(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N11 1.474(6) . ?
C19 H19 0.9800 . ?
C20 N12 1.488(6) . ?
C20 C21 1.508(7) . ?
C20 C25 1.522(6) . ?
C20 H20 0.9800 . ?
C21 C22 1.531(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.507(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.527(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N13 1.477(6) . ?
C25 H25 0.9800 . ?
C26 N14 1.143(6) . ?
C27 N15 1.119(6) . ?
C28 N16 1.138(6) . ?
C29 N17 1.338(5) . ?
C29 C30 1.356(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.399(7) . ?
C30 H30 0.9300 . ?
C31 N18 1.329(5) . ?
C31 H31 0.9300 . ?
C32 N19 1.348(5) . ?
C32 C33 1.360(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(7) . ?
C33 H33 0.9300 . ?
C34 N20 1.326(5) . ?
C34 H34 0.9300 . ?
C35 N21 1.342(5) . ?
C35 C36 1.355(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(7) . ?
C36 H36 0.9300 . ?
C37 N22 1.330(6) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 N2 1.349(5) . ?
N3 N4 1.362(5) . ?
N5 N6 1.353(5) . ?
N10 H10D 0.9000 . ?
N10 H10E 0.9000 . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 H12A 0.9000 . ?
N12 H12B 0.9000 . ?
N13 H13A 0.9000 . ?
N13 H13B 0.9000 . ?
N17 N18 1.358(5) . ?
N19 N20 1.355(5) . ?
N21 N22 1.357(5) . ?
