#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332738.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_4332738
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 B4 F4 Fe5 N39 O15'
_chemical_formula_weight         2106.39
_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                   18.0622(19)
_cell_length_b                   18.0622(19)
_cell_length_c                   45.948(10)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.1
_cell_volume                     12982(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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            67359
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0586
_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)+(0.05P)²+0.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                5541
_reflns_number_total             8512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060772hsup2.cif
_cod_data_source_block           1
_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               4332738
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 0.3589(2) 0.2986(2) 0.14984(7) 0.0360(8) Uani 1 1 d .
H1A H 0.3439 0.2387 0.1475 0.043 Uiso 1 1 calc R
B2 B 0.3333 0.6667 0.40901(12) 0.0325(12) Uani 1 3 d S
C1 C 0.44800(18) 0.3304(2) 0.10803(6) 0.0370(7) Uani 1 1 d .
H1 H 0.4396 0.2760 0.1045 0.044 Uiso 1 1 calc R
C2 C 0.50100(17) 0.39795(17) 0.09296(6) 0.0332(6) Uani 1 1 d .
H2 H 0.5361 0.4002 0.0778 0.040 Uiso 1 1 calc R
C3 C 0.49377(18) 0.46849(18) 0.10484(6) 0.0342(6) Uani 1 1 d .
H3 H 0.5201 0.5248 0.0984 0.041 Uiso 1 1 calc R
C4 C 0.19070(18) 0.25222(19) 0.15164(6) 0.0359(7) Uani 1 1 d .
H4 H 0.1664 0.1935 0.1491 0.043 Uiso 1 1 calc R
C5 C 0.14560(19) 0.29938(18) 0.15325(6) 0.0379(7) Uani 1 1 d .
H5 H 0.0868 0.2773 0.1529 0.046 Uiso 1 1 calc R
C6 C 0.20943(18) 0.3856(2) 0.15546(6) 0.0369(7) Uani 1 1 d .
H6 H 0.2002 0.4318 0.1557 0.044 Uiso 1 1 calc R
C7 C 0.42154(18) 0.3048(2) 0.20399(6) 0.0402(7) Uani 1 1 d .
H7 H 0.4130 0.2495 0.2044 0.048 Uiso 1 1 calc R
C8 C 0.46262(18) 0.36953(19) 0.22514(7) 0.0388(7) Uani 1 1 d .
H8 H 0.4814 0.3626 0.2432 0.047 Uiso 1 1 calc R
C9 C 0.47064(19) 0.4470(2) 0.21429(7) 0.0418(7) Uani 1 1 d .
H9 H 0.4973 0.5008 0.2229 0.050 Uiso 1 1 calc R
C10 C 0.3794(2) 0.5522(2) 0.13103(7) 0.0455(8) Uani 1 1 d .
C11 C 0.37571(17) 0.54773(19) 0.18796(7) 0.0377(7) Uani 1 1 d .
C12 C 0.51834(18) 0.57613(18) 0.16038(6) 0.0340(6) Uani 1 1 d .
C13 C 0.29364(19) 0.8066(2) 0.05838(7) 0.0427(7) Uani 1 1 d .
C14 C 0.31783(19) 0.8503(2) 0.03019(7) 0.0425(7) Uani 1 1 d .
H14 H 0.3343 0.9071 0.0265 0.051 Uiso 1 1 calc R
C15 C 0.31143(17) 0.79224(18) 0.01102(6) 0.0328(6) Uani 1 1 d .
C16 C 0.2717(2) 0.8336(2) 0.08599(7) 0.0466(8) Uani 1 1 d .
H16A H 0.2292 0.7843 0.0963 0.070 Uiso 1 1 d R
H16B H 0.2499 0.8712 0.0818 0.070 Uiso 1 1 d R
H16C H 0.3221 0.8630 0.0978 0.070 Uiso 1 1 d R
C17 C 0.31177(19) 0.7894(2) -0.02208(6) 0.0378(7) Uani 1 1 d .
H17A H 0.2541 0.7562 -0.0291 0.057 Uiso 1 1 calc R
H17B H 0.3444 0.7637 -0.0284 0.057 Uiso 1 1 calc R
H17C H 0.3370 0.8464 -0.0296 0.057 Uiso 1 1 calc R
C18 C 0.3333 0.6667 0.01701(12) 0.0408(12) Uani 1 3 d S
H18 H 0.3333 0.6667 -0.0043 0.049 Uiso 1 3 calc SR
C19 C 0.50898(19) 0.6886(2) 0.25973(6) 0.0455(8) Uani 1 1 d .
C20 C 0.53423(19) 0.67647(17) 0.28865(6) 0.0363(7) Uani 1 1 d .
H20 H 0.5843 0.6770 0.2938 0.044 Uiso 1 1 calc R
C21 C 0.4688(2) 0.6642(2) 0.30655(7) 0.0439(7) Uani 1 1 d .
C22 C 0.55637(19) 0.7095(2) 0.23109(7) 0.0428(7) Uani 1 1 d .
H22A H 0.5177 0.7015 0.2155 0.064 Uiso 1 1 calc R
H22B H 0.5794 0.6723 0.2283 0.064 Uiso 1 1 calc R
H22C H 0.6021 0.7678 0.2313 0.064 Uiso 1 1 calc R
C23 C 0.4573(2) 0.6411(2) 0.33938(7) 0.0423(7) Uani 1 1 d .
H23A H 0.4265 0.6655 0.3485 0.063 Uiso 1 1 calc R
H23B H 0.5124 0.6635 0.3484 0.063 Uiso 1 1 calc R
H23C H 0.4258 0.5801 0.3416 0.063 Uiso 1 1 calc R
C24 C 0.3333 0.6667 0.29983(11) 0.0365(11) Uani 1 3 d S
H24 H 0.3333 0.6667 0.3212 0.044 Uiso 1 3 calc SR
F1 F 0.3333 0.6667 0.38221(6) 0.0368(6) Uani 1 3 d S
F2 F 0.41910(10) 0.68480(10) 0.41822(4) 0.0382(4) Uani 1 1 d .
Fe1 Fe 0.40359(3) 0.48804(3) 0.158592(9) 0.03659(12) Uani 1 1 d .
Fe2 Fe 0.3333 0.6667 0.088323(15) 0.03161(16) Uani 1 3 d S
Fe3 Fe 0.3333 0.6667 0.230236(15) 0.03465(17) Uani 1 3 d S
N1 N 0.40751(15) 0.34742(15) 0.12879(5) 0.0350(6) Uani 1 1 d .
N2 N 0.43647(15) 0.43068(16) 0.12878(6) 0.0406(6) Uani 1 1 d .
N3 N 0.27495(16) 0.30966(18) 0.15455(5) 0.0433(6) Uani 1 1 d .
N4 N 0.28610(16) 0.39056(17) 0.15715(5) 0.0401(6) Uani 1 1 d .
N5 N 0.39894(16) 0.33886(19) 0.18428(5) 0.0451(7) Uani 1 1 d .
N6 N 0.42876(15) 0.42254(17) 0.18760(5) 0.0406(6) Uani 1 1 d .
N7 N 0.36434(16) 0.58788(17) 0.11348(6) 0.0409(6) Uani 1 1 d .
N8 N 0.35647(16) 0.58235(16) 0.20451(6) 0.0383(6) Uani 1 1 d .
N9 N 0.58980(15) 0.62950(17) 0.16202(5) 0.0408(6) Uani 1 1 d .
N10 N 0.30654(16) 0.74364(17) 0.05634(6) 0.0430(6) Uani 1 1 d .
N11 N 0.31729(16) 0.73393(18) 0.02710(5) 0.0417(6) Uani 1 1 d .
N12 N 0.43348(17) 0.68670(18) 0.26156(6) 0.0457(6) Uani 1 1 d .
N13 N 0.41288(18) 0.67293(18) 0.29036(6) 0.0482(7) Uani 1 1 d .
O1 O 1.0000 1.0000 0.22902(9) 0.0429(9) Uani 1 3 d S
H1C H 1.0012 0.9595 0.2200 0.051 Uiso 0.33 1 d PR
H1E H 0.9780 1.0255 0.2200 0.051 Uiso 0.33 1 d PR
O2 O 1.0000 0.0000 0.15915(8) 0.0500(10) Uani 1 3 d S
H2C H 1.0134 0.0494 0.1529 0.060 Uiso 0.33 1 d PR
H2A H 0.9506 -0.0365 0.1530 0.060 Uiso 0.33 1 d PR
O3 O 0.2318(3) 0.0911(3) 0.21064(11) 0.0467(14) Uani 0.40 1 d P
H3B H 0.2537 0.1151 0.2268 0.056 Uiso 0.40 1 d PR
H3C H 0.1808 0.0816 0.2096 0.056 Uiso 0.40 1 d PR
O4 O 0.2478(3) 0.0645(3) 0.15657(11) 0.0451(13) Uani 0.40 1 d P
H4B H 0.2326 0.0933 0.1460 0.054 Uiso 0.40 1 d PR
H4C H 0.2997 0.0798 0.1531 0.054 Uiso 0.40 1 d PR
O5 O 0.2324(3) 0.0720(3) 0.08880(12) 0.0436(13) Uani 0.40 1 d P
H5D H 0.2368 0.0700 0.1072 0.052 Uiso 0.40 1 d PR
H5C H 0.2581 0.1238 0.0833 0.052 Uiso 0.40 1 d PR
O6 O 0.2057(3) 0.2388(3) 0.08324(11) 0.0447(13) Uani 0.40 1 d P
H6D H 0.2126 0.1957 0.0847 0.054 Uiso 0.40 1 d PR
H6C H 0.2488 0.2824 0.0904 0.054 Uiso 0.40 1 d PR
O7 O 0.2211(3) 0.0593(3) 0.04877(11) 0.0447(13) Uani 0.40 1 d P
H7B H 0.2698 0.0649 0.0525 0.054 Uiso 0.40 1 d PR
H7C H 0.1821 0.0119 0.0556 0.054 Uiso 0.40 1 d PR
O8 O 0.0000 0.0000 0.08552(8) 0.0479(9) Uani 1 3 d S
H8D H 0.0498 0.0173 0.0795 0.058 Uiso 0.34 1 d PR
H8B H 0.0077 0.0127 0.1035 0.058 Uiso 0.34 1 d PR
O9 O 0.0473(3) 0.7984(3) 0.23556(11) 0.0437(13) Uani 0.40 1 d P
H9C H 0.0595 0.8369 0.2228 0.052 Uiso 0.40 1 d PR
H9B H 0.0857 0.8169 0.2486 0.052 Uiso 0.40 1 d PR
O10 O 0.0495(3) 0.7851(2) 0.02763(8) 0.0444(13) Uani 0.40 1 d P
H10D H 0.0494 0.7863 0.0461 0.053 Uiso 0.40 1 d PR
H10C H 0.0038 0.7418 0.0216 0.053 Uiso 0.40 1 d PR
O11 O 0.0731(3) 0.5884(2) 0.01963(8) 0.0506(15) Uani 0.40 1 d PR
H11D H 0.1027 0.5680 0.0266 0.061 Uiso 0.40 1 d PR
H11C H 0.0903 0.6379 0.0267 0.061 Uiso 0.40 1 d PR
O12 O 0.6503(3) 0.5816(3) 0.05394(10) 0.0410(12) Uani 0.40 1 d P
H12D H 0.6040 0.5822 0.0512 0.049 Uiso 0.40 1 d PR
H12C H 0.6451 0.5353 0.0473 0.049 Uiso 0.40 1 d PR
O13 O 0.9470(3) 0.8949(3) 0.02360(11) 0.0417(12) Uani 0.40 1 d P
H13B H 0.9447 0.9053 0.0057 0.050 Uiso 0.40 1 d PR
H13C H 0.9492 0.9352 0.0338 0.050 Uiso 0.40 1 d PR
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'
F F 0.0171 0.0103 '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 N3 111.40(19) . .
N1 B1 N5 113.1(2) . .
N3 B1 N5 92.56(18) . .
N1 B1 H1A 112.8 . .
N3 B1 H1A 112.8 . .
N5 B1 H1A 112.8 . .
F1 B2 F2 106.7(2) . 2_665
F1 B2 F2 106.7(2) . 3_565
F2 B2 F2 112.14(19) 2_665 3_565
F1 B2 F2 106.7(2) . .
F2 B2 F2 112.14(19) 2_665 .
F2 B2 F2 112.14(19) 3_565 .
C2 C1 N1 113.3(3) . .
C2 C1 H1 123.4 . .
N1 C1 H1 123.4 . .
C1 C2 C3 105.9(3) . .
C1 C2 H2 127.0 . .
C3 C2 H2 127.0 . .
N2 C3 C2 103.4(2) . .
N2 C3 H3 128.3 . .
C2 C3 H3 128.3 . .
N3 C4 C5 107.0(2) . .
N3 C4 H4 126.5 . .
C5 C4 H4 126.5 . .
C6 C5 C4 105.4(3) . .
C6 C5 H5 127.3 . .
C4 C5 H5 127.3 . .
N4 C6 C5 109.0(2) . .
N4 C6 H6 125.5 . .
C5 C6 H6 125.5 . .
N5 C7 C8 104.6(3) . .
N5 C7 H7 127.7 . .
C8 C7 H7 127.7 . .
C7 C8 C9 109.1(3) . .
C7 C8 H8 125.5 . .
C9 C8 H8 125.5 . .
N6 C9 C8 103.0(2) . .
N6 C9 H9 128.5 . .
C8 C9 H9 128.5 . .
N7 C10 Fe1 176.7(3) . .
N8 C11 Fe1 177.1(2) . .
N9 C12 Fe1 178.3(2) . .
N10 C13 C14 106.1(3) . .
N10 C13 C16 123.7(3) . .
C14 C13 C16 129.5(3) . .
C15 C14 C13 106.0(3) . .
C15 C14 H14 127.0 . .
C13 C14 H14 127.0 . .
C14 C15 N11 104.2(2) . .
C14 C15 C17 133.5(3) . .
N11 C15 C17 121.6(2) . .
C13 C16 H16A 109.7 . .
C13 C16 H16B 109.4 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.3 . .
H16A C16 H16C 109.5 . .
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 110.4(2) . 2_665
N11 C18 N11 110.4(2) . 3_565
N11 C18 N11 110.4(2) 2_665 3_565
N11 C18 H18 108.5 . .
N11 C18 H18 108.5 2_665 .
N11 C18 H18 108.5 3_565 .
N12 C19 C20 109.1(2) . .
N12 C19 C22 120.0(3) . .
C20 C19 C22 130.6(3) . .
C21 C20 C19 105.2(3) . .
C21 C20 H20 127.4 . .
C19 C20 H20 127.4 . .
N13 C21 C20 107.0(3) . .
N13 C21 C23 124.8(3) . .
C20 C21 C23 128.2(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 111.40(18) 2_665 3_565
N13 C24 N13 111.40(18) 2_665 .
N13 C24 N13 111.40(18) 3_565 .
N13 C24 H24 107.5 2_665 .
N13 C24 H24 107.5 3_565 .
N13 C24 H24 107.5 . .
C12 Fe1 C10 90.30(13) . .
C12 Fe1 C11 88.97(12) . .
C10 Fe1 C11 85.56(13) . .
C12 Fe1 N4 176.29(8) . .
C10 Fe1 N4 92.82(10) . .
C11 Fe1 N4 93.27(8) . .
C12 Fe1 N2 88.91(9) . .
C10 Fe1 N2 94.48(9) . .
C11 Fe1 N2 177.88(8) . .
N4 Fe1 N2 88.85(10) . .
C12 Fe1 N6 89.48(9) . .
C10 Fe1 N6 179.23(10) . .
C11 Fe1 N6 93.71(9) . .
N4 Fe1 N6 87.43(11) . .
N2 Fe1 N6 86.25(11) . .
N7 Fe2 N7 92.97(10) 3_565 2_665
N7 Fe2 N7 92.97(10) 3_565 .
N7 Fe2 N7 92.97(10) 2_665 .
N7 Fe2 N10 93.33(10) 3_565 .
N7 Fe2 N10 91.69(10) 2_665 .
N7 Fe2 N10 171.96(10) . .
N7 Fe2 N10 91.69(10) 3_565 2_665
N7 Fe2 N10 171.96(10) 2_665 2_665
N7 Fe2 N10 93.33(10) . 2_665
N10 Fe2 N10 81.50(11) . 2_665
N7 Fe2 N10 171.96(10) 3_565 3_565
N7 Fe2 N10 93.33(10) 2_665 3_565
N7 Fe2 N10 91.69(10) . 3_565
N10 Fe2 N10 81.50(11) . 3_565
N10 Fe2 N10 81.50(11) 2_665 3_565
N8 Fe3 N8 92.12(10) 3_565 2_665
N8 Fe3 N8 92.12(10) 3_565 .
N8 Fe3 N8 92.12(10) 2_665 .
N8 Fe3 N12 93.37(10) 3_565 2_665
N8 Fe3 N12 92.38(10) 2_665 2_665
N8 Fe3 N12 172.75(10) . 2_665
N8 Fe3 N12 92.38(10) 3_565 3_565
N8 Fe3 N12 172.75(10) 2_665 3_565
N8 Fe3 N12 93.37(10) . 3_565
N12 Fe3 N12 81.69(11) 2_665 3_565
N8 Fe3 N12 172.75(10) 3_565 .
N8 Fe3 N12 93.37(10) 2_665 .
N8 Fe3 N12 92.38(10) . .
N12 Fe3 N12 81.69(11) 2_665 .
N12 Fe3 N12 81.69(11) 3_565 .
B1 N1 N2 121.2(2) . .
B1 N1 C1 129.6(2) . .
N2 N1 C1 108.18(19) . .
N1 N2 C3 108.9(2) . .
N1 N2 Fe1 122.91(18) . .
C3 N2 Fe1 128.17(15) . .
C4 N3 N4 109.52(19) . .
C4 N3 B1 130.3(2) . .
N4 N3 B1 119.2(2) . .
C6 N4 N3 108.9(2) . .
C6 N4 Fe1 132.53(17) . .
N3 N4 Fe1 118.20(18) . .
C7 N5 N6 114.9(2) . .
C7 N5 B1 127.69(19) . .
N6 N5 B1 115.2(2) . .
N5 N6 C9 107.9(2) . .
N5 N6 Fe1 121.07(19) . .
C9 N6 Fe1 130.85(17) . .
C10 N7 Fe2 168.4(2) . .
C11 N8 Fe3 169.4(2) . .
C13 N10 N11 106.6(2) . .
C13 N10 Fe2 134.43(17) . .
N11 N10 Fe2 118.2(2) . .
C15 N11 N10 111.5(2) . .
C15 N11 C18 127.5(2) . .
N10 N11 C18 120.9(2) . .
C19 N12 N13 104.2(2) . .
C19 N12 Fe3 134.61(17) . .
N13 N12 Fe3 118.62(19) . .
C21 N13 N12 114.3(2) . .
C21 N13 C24 127.3(2) . .
N12 N13 C24 118.4(2) . .
H1C O1 H1E 116.6 . .
H2C O2 H2A 109.8 . .
H3B O3 H3C 109.5 . .
H4B O4 H4C 109.5 . .
H5D O5 H5C 109.5 . .
H6D O6 H6C 109.5 . .
H7B O7 H7C 109.5 . .
H8D O8 H8B 102.6 . .
H9C O9 H9B 109.8 . .
H10D O10 H10C 109.5 . .
H11D O11 H11C 109.5 . .
H12D O12 H12C 109.5 . .
H13B O13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.307(3) .
B1 N3 1.641(3) .
B1 N5 1.741(4) .
B1 H1A 0.9800 .
B2 F1 1.232(6) .
B2 F2 1.4761(17) 2_665
B2 F2 1.4761(17) 3_565
B2 F2 1.4761(17) .
C1 C2 1.310(4) .
C1 N1 1.328(3) .
C1 H1 0.9300 .
C2 C3 1.451(4) .
C2 H2 0.9300 .
C3 N2 1.429(3) .
C3 H3 0.9300 .
C4 N3 1.353(3) .
C4 C5 1.445(4) .
C4 H4 0.9300 .
C5 C6 1.403(4) .
C5 H5 0.9300 .
C6 N4 1.344(3) .
C6 H6 0.9300 .
C7 N5 1.272(3) .
C7 C8 1.413(4) .
C7 H7 0.9300 .
C8 C9 1.423(4) .
C8 H8 0.9300 .
C9 N6 1.392(3) .
C9 H9 0.9300 .
C10 N7 1.146(3) .
C10 Fe1 1.909(3) .
C11 N8 1.143(3) .
C11 Fe1 1.944(3) .
C12 N9 1.165(3) .
C12 Fe1 1.881(3) .
C13 N10 1.273(3) .
C13 C14 1.465(4) .
C13 C16 1.482(4) .
C14 C15 1.329(4) .
C14 H14 0.9300 .
C15 N11 1.333(3) .
C15 C17 1.522(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N11 1.458(3) .
C18 N11 1.458(3) 2_665
C18 N11 1.458(3) 3_565
C18 H18 0.9800 .
C19 N12 1.349(3) .
C19 C20 1.457(4) .
C19 C22 1.511(4) .
C20 C21 1.365(4) .
C20 H20 0.9300 .
C21 N13 1.325(3) .
C21 C23 1.551(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 1.451(3) 2_665
C24 N13 1.451(3) 3_565
C24 N13 1.451(3) .
C24 H24 0.9800 .
Fe1 N4 1.968(3) .
Fe1 N2 1.979(3) .
Fe1 N6 1.980(3) .
Fe2 N7 2.115(3) 3_565
Fe2 N7 2.115(3) 2_665
Fe2 N7 2.115(3) .
Fe2 N10 2.236(3) .
Fe2 N10 2.236(3) 2_665
Fe2 N10 2.236(3) 3_565
Fe3 N8 2.128(2) 3_565
Fe3 N8 2.128(2) 2_665
Fe3 N8 2.128(2) .
Fe3 N12 2.195(3) 2_665
Fe3 N12 2.195(3) 3_565
Fe3 N12 2.195(3) .
N1 N2 1.322(3) .
N3 N4 1.377(4) .
N5 N6 1.335(4) .
N10 N11 1.381(4) .
N12 N13 1.364(4) .
O1 H1C 0.8501 .
O1 H1E 0.8502 .
O2 H2C 0.8500 .
O2 H2A 0.8500 .
O3 H3B 0.8498 .
O3 H3C 0.8500 .
O4 H4B 0.8502 .
O4 H4C 0.8499 .
O5 H5D 0.8502 .
O5 H5C 0.8501 .
O6 H6D 0.8500 .
O6 H6C 0.8499 .
O7 H7B 0.8500 .
O7 H7C 0.8500 .
O8 H8D 0.8367 .
O8 H8B 0.8500 .
O9 H9C 0.8502 .
O9 H9B 0.8500 .
O10 H10D 0.8499 .
O10 H10C 0.8501 .
O11 H11D 0.8500 .
O11 H11C 0.8501 .
O12 H12D 0.8500 .
O12 H12C 0.8500 .
O13 H13B 0.8501 .
O13 H13C 0.8499 .
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
O5 H5D O4 0.85 2.28 3.135(7) 179.7 .
O6 H6D O5 0.85 2.44 3.291(8) 179.9 .
O3 H3B O9 0.85 2.36 3.095(8) 144.6 5_665
O8 H8B O2 0.85 2.56 3.383(5) 161.9 1_455
O9 H9B O3 0.85 2.37 3.095(8) 144.0 5_565
O13 H13B O13 0.85 1.98 2.721(9) 145.8 8_565
O13 H13B O13 0.85 2.16 2.721(9) 123.1 9_655
O13 H13C O13 0.85 2.19 2.847(9) 133.9 3_675
O13 H13C O8 0.85 2.60 3.286(6) 138.1 1_665
