#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332737
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Yang, Qiao-Fang'
'Liu, Wei'
'Song, You'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Cyano-Bridged Pentanuclear FeIII3MII2(M = Ni, Co, Fe) Clusters: 
 Synthesis, Structures, and Magnetic Properties
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8895
_journal_page_last               8901
_journal_paper_doi               10.1021/ic060772h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C68 H104 B3 Cl Fe3 N39 Ni2 O19'
_chemical_formula_weight         2124.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   17.8627(10)
_cell_length_b                   17.8627(10)
_cell_length_c                   45.776(5)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.1
_cell_volume                     12649.2(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            54967
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4412
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0509
_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)+(0.0700P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                5355
_reflns_number_total             8305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060772hsup1.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'__exptl_crystal_description' tag replaced with
'_exptl_crystal_description'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P32"c
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4332737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
B1 B 0.3515(3) 0.2905(3) 0.15314(8) 0.0476(10) Uani 1 1 d .
H1A H 0.3364 0.2302 0.1503 0.057 Uiso 1 1 calc R
C1 C 0.44422(17) 0.3273(2) 0.10712(6) 0.0374(7) Uani 1 1 d .
H1 H 0.4333 0.2715 0.1037 0.045 Uiso 1 1 calc R
C2 C 0.49613(17) 0.39625(17) 0.09296(6) 0.0313(6) Uani 1 1 d .
H2 H 0.5341 0.4015 0.0781 0.038 Uiso 1 1 calc R
C3 C 0.48368(17) 0.46110(18) 0.10441(6) 0.0316(6) Uani 1 1 d .
H3 H 0.5082 0.5175 0.0975 0.038 Uiso 1 1 calc R
C4 C 0.18213(19) 0.25291(19) 0.15254(6) 0.0387(7) Uani 1 1 d .
H4 H 0.1551 0.1934 0.1498 0.046 Uiso 1 1 calc R
C5 C 0.13987(19) 0.29635(18) 0.15436(6) 0.0342(7) Uani 1 1 d .
H5 H 0.0802 0.2728 0.1539 0.041 Uiso 1 1 calc R
C6 C 0.20354(18) 0.38665(18) 0.15722(6) 0.0357(7) Uani 1 1 d .
H6 H 0.1946 0.4337 0.1572 0.043 Uiso 1 1 calc R
C7 C 0.41991(17) 0.3018(2) 0.20365(6) 0.0387(7) Uani 1 1 d .
H7 H 0.4092 0.2453 0.2049 0.046 Uiso 1 1 calc R
C8 C 0.46147(18) 0.36862(17) 0.22658(6) 0.0327(6) Uani 1 1 d .
H8 H 0.4795 0.3636 0.2452 0.039 Uiso 1 1 calc R
C9 C 0.46650(18) 0.44108(19) 0.21306(6) 0.0330(7) Uani 1 1 d .
H9 H 0.4969 0.4973 0.2202 0.040 Uiso 1 1 calc R
C10 C 0.37403(19) 0.5503(2) 0.13224(6) 0.0376(7) Uani 1 1 d .
C11 C 0.3724(2) 0.5475(2) 0.18748(7) 0.0453(8) Uani 1 1 d .
C12 C 0.52199(19) 0.57346(18) 0.16044(6) 0.0292(6) Uani 1 1 d .
C13 C 0.30004(18) 0.81022(19) 0.06010(7) 0.0380(7) Uani 1 1 d .
C14 C 0.3139(2) 0.8512(2) 0.03201(6) 0.0410(7) Uani 1 1 d .
H14 H 0.3220 0.9058 0.0282 0.049 Uiso 1 1 calc R
C15 C 0.31306(19) 0.79519(18) 0.01264(6) 0.0346(7) Uani 1 1 d .
C16 C 0.28072(18) 0.8356(2) 0.08956(6) 0.0435(8) Uani 1 1 d .
H16A H 0.2382 0.7864 0.0998 0.065 Uiso 1 1 d R
H16B H 0.2589 0.8732 0.0854 0.065 Uiso 1 1 d R
H16C H 0.3311 0.8651 0.1014 0.065 Uiso 1 1 d R
C17 C 0.31770(19) 0.79028(19) -0.01951(6) 0.0349(7) Uani 1 1 d .
H17A H 0.2619 0.7488 -0.0270 0.052 Uiso 1 1 calc R
H17B H 0.3590 0.7729 -0.0246 0.052 Uiso 1 1 calc R
H17C H 0.3353 0.8460 -0.0279 0.052 Uiso 1 1 calc R
C18 C 0.3333 0.6667 0.01953(11) 0.0319(11) Uani 1 3 d S
H18 H 0.3333 0.6667 -0.0019 0.038 Uiso 1 3 calc SR
C19 C 0.50711(18) 0.6884(2) 0.25754(6) 0.0390(8) Uani 1 1 d .
C20 C 0.53691(18) 0.67756(17) 0.28692(6) 0.0323(6) Uani 1 1 d .
H20 H 0.5891 0.6810 0.2918 0.039 Uiso 1 1 calc R
C21 C 0.4661(2) 0.66057(18) 0.30584(6) 0.0383(7) Uani 1 1 d .
C22 C 0.5541(2) 0.7047(2) 0.23049(7) 0.0551(9) Uani 1 1 d .
H22A H 0.5160 0.6954 0.2144 0.083 Uiso 1 1 calc R
H22B H 0.5768 0.6662 0.2289 0.083 Uiso 1 1 calc R
H22C H 0.6009 0.7634 0.2302 0.083 Uiso 1 1 calc R
C23 C 0.4564(2) 0.6453(2) 0.33905(6) 0.0419(8) Uani 1 1 d .
H23A H 0.4420 0.6852 0.3479 0.063 Uiso 1 1 calc R
H23B H 0.5098 0.6539 0.3471 0.063 Uiso 1 1 calc R
H23C H 0.4113 0.5872 0.3429 0.063 Uiso 1 1 calc R
C24 C 0.3333 0.6667 0.29760(9) 0.0209(9) Uani 1 3 d S
H24 H 0.3333 0.6667 0.3190 0.025 Uiso 1 3 calc SR
Cl1 Cl 0.3333 0.6667 0.40980(2) 0.0323(3) Uani 1 3 d S
Fe1 Fe 0.39536(3) 0.48265(3) 0.159091(8) 0.03847(14) Uani 1 1 d .
N1 N 0.40883(16) 0.35337(19) 0.12809(5) 0.0519(7) Uani 1 1 d .
N2 N 0.42594(16) 0.42535(14) 0.12900(6) 0.0427(6) Uani 1 1 d .
N3 N 0.27002(15) 0.30522(15) 0.15513(5) 0.0394(6) Uani 1 1 d .
N4 N 0.27960(15) 0.38720(17) 0.15998(5) 0.0481(7) Uani 1 1 d .
N5 N 0.40176(16) 0.33282(16) 0.18271(5) 0.0414(6) Uani 1 1 d .
N6 N 0.41985(16) 0.41673(16) 0.18774(5) 0.0458(7) Uani 1 1 d .
N7 N 0.35945(15) 0.58695(14) 0.11418(5) 0.0348(6) Uani 1 1 d .
N8 N 0.35551(14) 0.58399(14) 0.20504(5) 0.0322(5) Uani 1 1 d .
N9 N 0.58584(17) 0.62152(16) 0.16055(5) 0.0486(7) Uani 1 1 d .
N10 N 0.31391(16) 0.74761(15) 0.05883(5) 0.0450(7) Uani 1 1 d .
N11 N 0.31975(15) 0.73462(15) 0.02885(5) 0.0366(6) Uani 1 1 d .
N12 N 0.43176(15) 0.68304(16) 0.26025(5) 0.0383(6) Uani 1 1 d .
N13 N 0.41369(15) 0.67403(16) 0.28839(5) 0.0368(6) Uani 1 1 d .
Ni1 Ni 0.3333 0.6667 0.089193(12) 0.02954(16) Uani 1 3 d S
Ni2 Ni 0.3333 0.6667 0.230406(12) 0.02995(16) Uani 1 3 d S
O1 O 1.0000 1.0000 0.22906(8) 0.0431(9) Uani 1 3 d S
H1C H 1.0012 0.9595 0.2200 0.052 Uiso 0.33 1 d PR
H1E H 0.9780 1.0255 0.2200 0.052 Uiso 0.33 1 d PR
O2 O 1.0000 0.0000 0.15913(7) 0.0493(10) Uani 1 3 d S
H2C H 1.0134 0.0494 0.1529 0.059 Uiso 0.33 1 d PR
H2A H 0.9506 -0.0365 0.1530 0.059 Uiso 0.33 1 d PR
O3 O 0.2318(3) 0.0901(3) 0.21074(10) 0.0423(13) Uani 0.40 1 d P
H3B H 0.2537 0.1142 0.2269 0.051 Uiso 0.40 1 d PR
H3C H 0.1808 0.0807 0.2097 0.051 Uiso 0.40 1 d PR
O4 O 0.2473(3) 0.0645(3) 0.15645(11) 0.0448(13) Uani 0.40 1 d P
H4B H 0.2321 0.0933 0.1459 0.054 Uiso 0.40 1 d PR
H4C H 0.2992 0.0799 0.1529 0.054 Uiso 0.40 1 d PR
O5 O 0.2327(3) 0.0728(3) 0.08857(10) 0.0395(12) Uani 0.40 1 d P
H5D H 0.2370 0.0708 0.1069 0.047 Uiso 0.40 1 d PR
H5C H 0.2584 0.1246 0.0830 0.047 Uiso 0.40 1 d PR
O6 O 0.2059(3) 0.2387(3) 0.08345(10) 0.0449(13) Uani 0.40 1 d P
H6D H 0.2128 0.1956 0.0849 0.054 Uiso 0.40 1 d PR
H6C H 0.2490 0.2823 0.0906 0.054 Uiso 0.40 1 d PR
O7 O 0.2209(3) 0.0599(3) 0.04869(10) 0.0450(13) Uani 0.40 1 d P
H7B H 0.2696 0.0655 0.0524 0.054 Uiso 0.40 1 d PR
H7C H 0.1819 0.0126 0.0555 0.054 Uiso 0.40 1 d PR
O8 O 0.0000 0.0000 0.08537(8) 0.0510(10) Uani 1 3 d S
H8D H 0.0498 0.0173 0.0794 0.061 Uiso 0.33 1 d PR
H8B H 0.0077 0.0127 0.1033 0.061 Uiso 0.33 1 d PR
O9 O 0.0472(3) 0.7986(3) 0.23545(10) 0.0387(12) Uani 0.40 1 d P
H9C H 0.0593 0.8371 0.2227 0.046 Uiso 0.40 1 d PR
H9B H 0.0856 0.8172 0.2485 0.046 Uiso 0.40 1 d PR
O10 O 0.0493(3) 0.7847(3) 0.02746(10) 0.0394(12) Uani 0.40 1 d P
H10D H 0.0492 0.7859 0.0460 0.047 Uiso 0.40 1 d PR
H10C H 0.0036 0.7414 0.0215 0.047 Uiso 0.40 1 d PR
O11 O 0.5196(4) 0.9540(4) 0.03983(11) 0.0569(15) Uani 0.40 1 d P
H11D H 0.5636 0.9479 0.0382 0.068 Uiso 0.40 1 d PR
H11A H 0.5339 1.0062 0.0364 0.068 Uiso 0.40 1 d PR
O12 O 0.6492(3) 0.5802(3) 0.05364(11) 0.0478(14) Uani 0.40 1 d P
H12A H 0.6947 0.6229 0.0467 0.057 Uiso 0.40 1 d PR
H12B H 0.6557 0.5820 0.0721 0.057 Uiso 0.40 1 d PR
O13 O 0.9474(3) 0.8951(3) 0.02335(10) 0.0384(12) Uani 0.40 1 d P
H13B H 0.9451 0.9055 0.0054 0.046 Uiso 0.40 1 d PR
H13C H 0.9496 0.9354 0.0336 0.046 Uiso 0.40 1 d PR
O1A O 0.3333 0.6667 0.38230(6) 0.0290(7) Uani 1 3 d S
O1B O 0.41998(13) 0.68428(12) 0.41942(4) 0.0378(5) 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'
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'
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
N1 B1 N5 105.7(2) . .
N1 B1 N3 104.2(2) . .
N5 B1 N3 102.5(2) . .
N1 B1 H1A 114.4 . .
N5 B1 H1A 114.4 . .
N3 B1 H1A 114.4 . .
C2 C1 N1 105.4(3) . .
C2 C1 H1 127.3 . .
N1 C1 H1 127.3 . .
C1 C2 C3 105.6(3) . .
C1 C2 H2 127.2 . .
C3 C2 H2 127.2 . .
C2 C3 N2 107.6(2) . .
C2 C3 H3 126.2 . .
N2 C3 H3 126.2 . .
C5 C4 N3 112.8(2) . .
C5 C4 H4 123.6 . .
N3 C4 H4 123.6 . .
C4 C5 C6 107.4(3) . .
C4 C5 H5 126.3 . .
C6 C5 H5 126.3 . .
N4 C6 C5 104.1(2) . .
N4 C6 H6 128.0 . .
C5 C6 H6 128.0 . .
N5 C7 C8 109.1(3) . .
N5 C7 H7 125.4 . .
C8 C7 H7 125.4 . .
C9 C8 C7 101.9(3) . .
C9 C8 H8 129.0 . .
C7 C8 H8 129.0 . .
N6 C9 C8 109.6(2) . .
N6 C9 H9 125.2 . .
C8 C9 H9 125.2 . .
N7 C10 Fe1 174.8(2) . .
N8 C11 Fe1 177.3(3) . .
N9 C12 Fe1 177.3(3) . .
N10 C13 C14 110.4(2) . .
N10 C13 C16 118.8(3) . .
C14 C13 C16 130.5(3) . .
C15 C14 C13 106.2(3) . .
C15 C14 H14 126.9 . .
C13 C14 H14 126.9 . .
C14 C15 N11 105.1(2) . .
C14 C15 C17 136.7(3) . .
N11 C15 C17 117.6(2) . .
C13 C16 H16A 111.0 . .
C13 C16 H16B 105.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 112.1 . .
H16A C16 H16C 109.1 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N11 C18 N11 111.34(18) . 2_665
N11 C18 N11 111.34(18) . 3_565
N11 C18 N11 111.34(18) 2_665 3_565
N11 C18 H18 107.5 . .
N11 C18 H18 107.5 2_665 .
N11 C18 H18 107.5 3_565 .
N12 C19 C22 124.8(3) . .
N12 C19 C20 109.0(2) . .
C22 C19 C20 126.2(3) . .
C21 C20 C19 103.7(2) . .
C21 C20 H20 128.1 . .
C19 C20 H20 128.1 . .
N13 C21 C20 102.9(2) . .
N13 C21 C23 126.4(2) . .
C20 C21 C23 130.0(3) . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N13 C24 N13 111.78(14) 2_665 3_565
N13 C24 N13 111.78(14) 2_665 .
N13 C24 N13 111.78(14) 3_565 .
N13 C24 H24 107.0 2_665 .
N13 C24 H24 107.0 3_565 .
N13 C24 H24 107.0 . .
O1A Cl1 O1B 107.27(8) . 2_665
O1A Cl1 O1B 107.27(8) . 3_565
O1B Cl1 O1B 111.58(8) 2_665 3_565
O1A Cl1 O1B 107.27(8) . .
O1B Cl1 O1B 111.58(8) 2_665 .
O1B Cl1 O1B 111.58(8) 3_565 .
C10 Fe1 N4 96.31(9) . .
C10 Fe1 C11 83.24(13) . .
N4 Fe1 C11 93.55(9) . .
C10 Fe1 N2 94.30(9) . .
N4 Fe1 N2 90.50(11) . .
C11 Fe1 N2 175.47(10) . .
C10 Fe1 N6 177.81(9) . .
N4 Fe1 N6 85.21(11) . .
C11 Fe1 N6 95.11(10) . .
N2 Fe1 N6 87.24(11) . .
C10 Fe1 C12 90.53(12) . .
N4 Fe1 C12 172.88(10) . .
C11 Fe1 C12 89.19(12) . .
N2 Fe1 C12 87.03(7) . .
N6 Fe1 C12 88.00(8) . .
N2 N1 C1 119.7(2) . .
N2 N1 B1 118.7(2) . .
C1 N1 B1 121.4(2) . .
N1 N2 C3 101.3(2) . .
N1 N2 Fe1 128.1(2) . .
C3 N2 Fe1 130.15(14) . .
C4 N3 N4 103.00(19) . .
C4 N3 B1 134.88(19) . .
N4 N3 B1 122.10(19) . .
C6 N4 N3 112.18(19) . .
C6 N4 Fe1 129.5(2) . .
N3 N4 Fe1 116.10(19) . .
C7 N5 N6 112.8(2) . .
C7 N5 B1 131.5(2) . .
N6 N5 B1 115.21(17) . .
C9 N6 N5 105.1(2) . .
C9 N6 Fe1 131.53(17) . .
N5 N6 Fe1 122.64(16) . .
C10 N7 Ni1 168.36(18) . .
C11 N8 Ni2 169.34(17) . .
C13 N10 N11 104.77(19) . .
C13 N10 Ni1 137.20(17) . .
N11 N10 Ni1 117.99(19) . .
C15 N11 N10 110.92(19) . .
C15 N11 C18 129.4(2) . .
N10 N11 C18 119.6(2) . .
C19 N12 N13 106.4(2) . .
C19 N12 Ni2 134.36(15) . .
N13 N12 Ni2 118.40(18) . .
N12 N13 C21 117.0(2) . .
N12 N13 C24 118.0(2) . .
C21 N13 C24 124.33(19) . .
N7 Ni1 N7 92.00(9) 3_565 2_665
N7 Ni1 N7 92.00(9) 3_565 .
N7 Ni1 N7 92.00(9) 2_665 .
N7 Ni1 N10 94.18(10) 3_565 .
N7 Ni1 N10 90.67(9) 2_665 .
N7 Ni1 N10 173.18(10) . .
N7 Ni1 N10 90.67(9) 3_565 2_665
N7 Ni1 N10 173.18(10) 2_665 2_665
N7 Ni1 N10 94.18(10) . 2_665
N10 Ni1 N10 82.88(11) . 2_665
N7 Ni1 N10 173.18(10) 3_565 3_565
N7 Ni1 N10 94.18(10) 2_665 3_565
N7 Ni1 N10 90.67(9) . 3_565
N10 Ni1 N10 82.88(11) . 3_565
N10 Ni1 N10 82.88(11) 2_665 3_565
N8 Ni2 N8 91.51(9) 3_565 2_665
N8 Ni2 N8 91.51(9) 3_565 .
N8 Ni2 N8 91.51(9) 2_665 .
N8 Ni2 N12 93.97(9) 3_565 2_665
N8 Ni2 N12 91.07(9) 2_665 2_665
N8 Ni2 N12 173.87(9) . 2_665
N8 Ni2 N12 91.07(9) 3_565 3_565
N8 Ni2 N12 173.87(9) 2_665 3_565
N8 Ni2 N12 93.97(9) . 3_565
N12 Ni2 N12 83.21(9) 2_665 3_565
N8 Ni2 N12 173.87(9) 3_565 .
N8 Ni2 N12 93.97(9) 2_665 .
N8 Ni2 N12 91.07(9) . .
N12 Ni2 N12 83.21(9) 2_665 .
N12 Ni2 N12 83.21(9) 3_565 .
H1C O1 H1E 116.3 . .
H2C O2 H2A 109.6 . .
H3B O3 H3C 109.4 . .
H4B O4 H4C 109.3 . .
H5D O5 H5C 109.6 . .
H6D O6 H6C 109.4 . .
H7B O7 H7C 109.4 . .
H8D O8 H8B 102.8 . .
H9C O9 H9B 110.1 . .
H10D O10 H10C 109.6 . .
H11D O11 H11A 109.5 . .
H12A O12 H12B 106.7 . .
H13B O13 H13C 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.572(4) .
B1 N5 1.591(3) .
B1 N3 1.606(4) .
B1 H1A 0.9800 .
C1 C2 1.286(4) .
C1 N1 1.353(3) .
C1 H1 0.9300 .
C2 C3 1.387(4) .
C2 H2 0.9300 .
C3 N2 1.442(2) .
C3 H3 0.9300 .
C4 C5 1.328(4) .
C4 N3 1.373(3) .
C4 H4 0.9300 .
C5 C6 1.441(4) .
C5 H5 0.9300 .
C6 N4 1.360(3) .
C6 H6 0.9300 .
C7 N5 1.229(3) .
C7 C8 1.481(4) .
C7 H7 0.9300 .
C8 C9 1.397(4) .
C8 H8 0.9300 .
C9 N6 1.365(3) .
C9 H9 0.9300 .
C10 N7 1.162(3) .
C10 Fe1 1.891(3) .
C11 N8 1.166(4) .
C11 Fe1 1.916(4) .
C12 N9 1.029(3) .
C12 Fe1 2.020(3) .
C13 N10 1.262(3) .
C13 C14 1.438(4) .
C13 C16 1.517(4) .
C14 C15 1.331(4) .
C14 H14 0.9300 .
C15 N11 1.366(3) .
C15 C17 1.479(4) .
C16 H16A 0.9510 .
C16 H16B 0.9499 .
C16 H16C 0.9517 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N11 1.417(2) .
C18 N11 1.417(2) 2_665
C18 N11 1.417(2) 3_565
C18 H18 0.9800 .
C19 N12 1.307(3) .
C19 C22 1.442(4) .
C19 C20 1.494(4) .
C20 C21 1.434(4) .
C20 H20 0.9300 .
C21 N13 1.341(3) .
C21 C23 1.539(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N13 1.438(2) 2_665
C24 N13 1.438(2) 3_565
C24 N13 1.438(2) .
C24 H24 0.9800 .
Cl1 O1A 1.259(3) .
Cl1 O1B 1.484(2) 2_665
Cl1 O1B 1.484(2) 3_565
Cl1 O1B 1.484(2) .
Fe1 N4 1.913(2) .
Fe1 N2 1.950(2) .
Fe1 N6 1.953(3) .
N1 N2 1.164(3) .
N3 N4 1.404(4) .
N5 N6 1.385(4) .
N7 Ni1 2.054(2) .
N8 Ni2 2.067(2) .
N10 N11 1.404(3) .
N10 Ni1 2.155(2) .
N12 N13 1.318(3) .
N12 Ni2 2.128(2) .
Ni1 N7 2.054(2) 3_565
Ni1 N7 2.054(2) 2_665
Ni1 N10 2.155(2) 2_665
Ni1 N10 2.155(2) 3_565
Ni2 N8 2.067(2) 3_565
Ni2 N8 2.067(2) 2_665
Ni2 N12 2.128(2) 2_665
Ni2 N12 2.128(2) 3_565
O1 H1C 0.8421 .
O1 H1E 0.8423 .
O2 H2C 0.8413 .
O2 H2A 0.8413 .
O3 H3B 0.8451 .
O3 H3C 0.8407 .
O4 H4B 0.8429 .
O4 H4C 0.8408 .
O5 H5D 0.8469 .
O5 H5C 0.8412 .
O6 H6D 0.8407 .
O6 H6C 0.8415 .
O7 H7B 0.8409 .
O7 H7C 0.8414 .
O8 H8D 0.8281 .
O8 H8B 0.8465 .
O9 H9C 0.8441 .
O9 H9B 0.8437 .
O10 H10D 0.8472 .
O10 H10C 0.8414 .
O11 H11D 0.8498 .
O11 H11A 0.8501 .
O12 H12A 0.8500 .
O12 H12B 0.8503 .
O13 H13B 0.8465 .
O13 H13C 0.8424 .
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
O3 H3B O9 0.85 2.36 3.084(7) 144.5 5_665
O4 H4B O5 0.84 2.65 3.128(7) 117.4 .
O5 H5D O4 0.85 2.28 3.128(7) 179.4 .
O5 H5C O6 0.84 2.63 3.239(7) 129.8 .
O6 H6D O5 0.84 2.40 3.239(7) 179.6 .
O7 H7B O12 0.84 2.65 3.482(7) 168.5 2_655
O8 H8B O2 0.85 2.56 3.377(5) 162.1 1_455
O9 H9B O3 0.84 2.36 3.084(7) 144.4 5_565
O10 H10D O6 0.85 1.76 2.595(6) 168.5 3_565
O13 H13B O13 0.85 1.94 2.684(8) 145.4 8_565
O13 H13B O13 0.85 2.13 2.684(8) 123.0 9_655
O13 H13C O13 0.84 2.16 2.811(8) 133.6 3_675
O13 H13C O8 0.84 2.59 3.270(6) 138.3 1_665
