#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004000.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_7004000
loop_
_publ_author_name
'Pritchard, Ruth'
'Barrett, Simon A.'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The influence of ligand conformation on the thermal spin transitions
 in iron(iii) saltrien complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3159
_journal_page_last               3168
_journal_paper_doi               10.1039/b801892h
_journal_year                    2008
_chemical_formula_moiety         'C20 H24 Fe N4 O2, C24 H20 B, 0.5[C3 H6 O]'
_chemical_formula_sum            'C45.5 H47 B Fe N4 O2.5'
_chemical_formula_weight         756.53
_chemical_name_common
;
(1,8-Bis(salicylaldiminato)-3,6-diazaoctane)iron(iii)
tetraphenylborate hemi-acetone solvate
;
_chemical_name_systematic
;
[1,8-Bis(salicylaldiminato)-3,6-diazaoctane]iron(III)
tetraphenylborate hemi-acetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.321(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.977(2)
_cell_length_b                   10.8833(12)
_cell_length_c                   28.562(3)
_cell_measurement_reflns_used    53384
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.29
_cell_measurement_theta_min      2.23
_cell_volume                     7857.7(14)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            53384
_diffrn_reflns_theta_full        31.29
_diffrn_reflns_theta_max         31.29
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0446
_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)+(0.0528P)²+5.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                9174
_reflns_number_total             12790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801892h.txt
_cod_data_source_block           rp9blm
_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      'C 2/c'
_cod_original_formula_sum        'C45.50 H47 B Fe N4 O2.50'
_cod_database_code               7004000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 0.602553(8) 0.51038(2) 0.613888(8) 0.02210(6) Uani 1 1 d . . .
N2 N 0.61595(5) 0.53233(15) 0.69015(5) 0.0285(3) Uani 1 1 d . . .
C3 C 0.63784(8) 0.65268(19) 0.71043(6) 0.0370(4) Uani 1 1 d . . .
H3A H 0.6758 0.6436 0.7264 0.044 Uiso 1 1 calc R . .
H3B H 0.6188 0.6812 0.7347 0.044 Uiso 1 1 calc R . .
C4 C 0.63132(7) 0.74668(18) 0.66942(7) 0.0340(4) Uani 1 1 d . . .
H4A H 0.5943 0.7760 0.6605 0.041 Uiso 1 1 calc R . .
H4B H 0.6546 0.8183 0.6799 0.041 Uiso 1 1 calc R . .
N5 N 0.64562(5) 0.68669(13) 0.62711(5) 0.0268(3) Uani 1 1 d . . .
H5 H 0.6342 0.7368 0.6004 0.032 Uiso 1 1 calc R . .
C6 C 0.70373(6) 0.66586(17) 0.63384(7) 0.0338(4) Uani 1 1 d . . .
H6A H 0.7190 0.6356 0.6668 0.041 Uiso 1 1 calc R . .
H6B H 0.7216 0.7437 0.6291 0.041 Uiso 1 1 calc R . .
C7 C 0.71176(7) 0.57084(17) 0.59694(8) 0.0355(4) Uani 1 1 d . . .
H7A H 0.6987 0.6034 0.5640 0.043 Uiso 1 1 calc R . .
H7B H 0.7499 0.5516 0.6016 0.043 Uiso 1 1 calc R . .
N8 N 0.68172(5) 0.45716(14) 0.60362(5) 0.0290(3) Uani 1 1 d . . .
H8 H 0.7000 0.4158 0.6309 0.035 Uiso 1 1 calc R . .
C9 C 0.67160(8) 0.37038(18) 0.56164(7) 0.0360(4) Uani 1 1 d . . .
H9A H 0.6571 0.2921 0.5707 0.043 Uiso 1 1 calc R . .
H9B H 0.7052 0.3524 0.5522 0.043 Uiso 1 1 calc R . .
C10 C 0.63169(8) 0.42959(18) 0.51888(7) 0.0354(4) Uani 1 1 d . . .
H10A H 0.6508 0.4803 0.4996 0.043 Uiso 1 1 calc R . .
H10B H 0.6121 0.3646 0.4978 0.043 Uiso 1 1 calc R . .
N11 N 0.59395(5) 0.50765(13) 0.53773(5) 0.0244(3) Uani 1 1 d . . .
C12 C 0.60433(6) 0.45151(19) 0.71974(6) 0.0306(4) Uani 1 1 d . . .
H12 H 0.6078 0.4766 0.7522 0.037 Uiso 1 1 calc R . .
C13 C 0.58653(6) 0.32687(18) 0.70775(6) 0.0297(4) Uani 1 1 d . . .
C14 C 0.58000(6) 0.27524(17) 0.66060(6) 0.0278(3) Uani 1 1 d . . .
C15 C 0.56637(7) 0.14930(18) 0.65383(7) 0.0345(4) Uani 1 1 d . . .
H15 H 0.5629 0.1129 0.6230 0.041 Uiso 1 1 calc R . .
C16 C 0.55794(7) 0.0780(2) 0.69225(8) 0.0435(5) Uani 1 1 d . . .
H16 H 0.5485 -0.0060 0.6871 0.052 Uiso 1 1 calc R . .
C17 C 0.56318(8) 0.1288(2) 0.73797(8) 0.0485(6) Uani 1 1 d . . .
H17 H 0.5571 0.0796 0.7637 0.058 Uiso 1 1 calc R . .
C18 C 0.57725(8) 0.2511(2) 0.74575(7) 0.0426(5) Uani 1 1 d . . .
H18 H 0.5808 0.2852 0.7769 0.051 Uiso 1 1 calc R . .
O19 O 0.58632(5) 0.34195(12) 0.62320(4) 0.0338(3) Uani 1 1 d . . .
C20 C 0.56326(6) 0.57959(15) 0.50745(5) 0.0241(3) Uani 1 1 d . . .
H20 H 0.5655 0.5749 0.4748 0.029 Uiso 1 1 calc R . .
C21 C 0.52572(6) 0.66692(16) 0.51917(6) 0.0249(3) Uani 1 1 d . . .
C22 C 0.51448(6) 0.67465(16) 0.56577(6) 0.0259(3) Uani 1 1 d . . .
C23 C 0.47863(7) 0.7662(2) 0.57355(7) 0.0409(5) Uani 1 1 d . . .
H23 H 0.4702 0.7726 0.6041 0.049 Uiso 1 1 calc R . .
C24 C 0.45542(9) 0.8474(2) 0.53673(9) 0.0534(6) Uani 1 1 d . . .
H24 H 0.4324 0.9100 0.5430 0.064 Uiso 1 1 calc R . .
C25 C 0.46571(9) 0.8378(2) 0.49083(9) 0.0549(6) Uani 1 1 d . . .
H25 H 0.4492 0.8923 0.4659 0.066 Uiso 1 1 calc R . .
C26 C 0.50009(7) 0.7481(2) 0.48221(7) 0.0383(4) Uani 1 1 d . . .
H26 H 0.5067 0.7406 0.4510 0.046 Uiso 1 1 calc R . .
O27 O 0.53593(4) 0.59770(12) 0.60157(4) 0.0289(3) Uani 1 1 d . . .
B28 B 0.28002(6) 0.51806(15) 0.62231(6) 0.0167(3) Uani 1 1 d . . .
C29 C 0.33510(5) 0.43594(14) 0.62439(5) 0.0182(3) Uani 1 1 d . . .
C30 C 0.38528(6) 0.48995(16) 0.62646(6) 0.0258(3) Uani 1 1 d . . .
H30 H 0.3878 0.5770 0.6262 0.031 Uiso 1 1 calc R . .
C31 C 0.43165(6) 0.42057(19) 0.62889(7) 0.0340(4) Uani 1 1 d . . .
H31 H 0.4644 0.4612 0.6304 0.041 Uiso 1 1 calc R . .
C32 C 0.42970(6) 0.29253(18) 0.62911(6) 0.0307(4) Uani 1 1 d . . .
H32 H 0.4609 0.2453 0.6311 0.037 Uiso 1 1 calc R . .
C33 C 0.38102(6) 0.23494(16) 0.62640(6) 0.0275(3) Uani 1 1 d . . .
H33 H 0.3789 0.1478 0.6263 0.033 Uiso 1 1 calc R . .
C34 C 0.33521(6) 0.30564(15) 0.62388(5) 0.0229(3) Uani 1 1 d . . .
H34 H 0.3026 0.2640 0.6217 0.028 Uiso 1 1 calc R . .
C35 C 0.23042(5) 0.46277(13) 0.57896(5) 0.0171(3) Uani 1 1 d . . .
C36 C 0.23973(6) 0.40934(14) 0.53646(5) 0.0203(3) Uani 1 1 d . . .
H36 H 0.2751 0.4061 0.5326 0.024 Uiso 1 1 calc R . .
C37 C 0.19910(6) 0.36066(14) 0.49953(5) 0.0227(3) Uani 1 1 d . . .
H37 H 0.2075 0.3261 0.4717 0.027 Uiso 1 1 calc R . .
C38 C 0.14640(6) 0.36312(15) 0.50375(5) 0.0241(3) Uani 1 1 d . . .
H38 H 0.1189 0.3294 0.4793 0.029 Uiso 1 1 calc R . .
C39 C 0.13530(6) 0.41645(15) 0.54485(6) 0.0251(3) Uani 1 1 d . . .
H39 H 0.0998 0.4196 0.5483 0.030 Uiso 1 1 calc R . .
C40 C 0.17637(6) 0.46571(14) 0.58134(5) 0.0213(3) Uani 1 1 d . . .
H40 H 0.1675 0.5023 0.6086 0.026 Uiso 1 1 calc R . .
C41 C 0.26137(5) 0.51043(13) 0.67405(5) 0.0168(3) Uani 1 1 d . . .
C42 C 0.27619(6) 0.41502(14) 0.70845(5) 0.0199(3) Uani 1 1 d . . .
H42 H 0.3011 0.3554 0.7035 0.024 Uiso 1 1 calc R . .
C43 C 0.25539(7) 0.40538(15) 0.74963(6) 0.0255(3) Uani 1 1 d . . .
H43 H 0.2664 0.3402 0.7718 0.031 Uiso 1 1 calc R . .
C44 C 0.21854(6) 0.49119(15) 0.75811(6) 0.0248(3) Uani 1 1 d . . .
H44 H 0.2042 0.4843 0.7857 0.030 Uiso 1 1 calc R . .
C45 C 0.20301(6) 0.58767(15) 0.72524(5) 0.0226(3) Uani 1 1 d . . .
H45 H 0.1780 0.6467 0.7305 0.027 Uiso 1 1 calc R . .
C46 C 0.22456(6) 0.59645(14) 0.68473(5) 0.0200(3) Uani 1 1 d . . .
H46 H 0.2140 0.6633 0.6633 0.024 Uiso 1 1 calc R . .
C47 C 0.29425(6) 0.66144(14) 0.60985(5) 0.0187(3) Uani 1 1 d . . .
C48 C 0.29390(6) 0.69863(14) 0.56216(5) 0.0197(3) Uani 1 1 d . . .
H48 H 0.2790 0.6448 0.5364 0.024 Uiso 1 1 calc R . .
C49 C 0.31458(6) 0.81150(15) 0.55138(6) 0.0237(3) Uani 1 1 d . . .
H49 H 0.3135 0.8326 0.5189 0.028 Uiso 1 1 calc R . .
C50 C 0.33678(7) 0.89303(15) 0.58852(6) 0.0260(3) Uani 1 1 d . . .
H50 H 0.3514 0.9689 0.5815 0.031 Uiso 1 1 calc R . .
C51 C 0.33713(7) 0.86125(16) 0.63611(6) 0.0287(3) Uani 1 1 d . . .
H51 H 0.3517 0.9161 0.6616 0.034 Uiso 1 1 calc R . .
C52 C 0.31588(7) 0.74821(15) 0.64617(6) 0.0258(3) Uani 1 1 d . . .
H52 H 0.3160 0.7290 0.6786 0.031 Uiso 1 1 calc R . .
C53 C 0.5000 0.7465(3) 0.7500 0.0598(9) Uani 1 2 d SD . .
O54A O 0.5214(3) 0.7318(8) 0.7952(2) 0.086(2) Uiso 0.30 1 d PD A 1
C55A C 0.4925(5) 0.8569(8) 0.7242(3) 0.078(3) Uiso 0.30 1 d PD A 1
H55A H 0.5040 0.9258 0.7462 0.117 Uiso 0.30 1 calc PR A 1
H55B H 0.4549 0.8665 0.7086 0.117 Uiso 0.30 1 calc PR A 1
H55C H 0.5133 0.8557 0.6996 0.117 Uiso 0.30 1 calc PR A 1
C56A C 0.4830(3) 0.6401(7) 0.7134(3) 0.0416(17) Uiso 0.30 1 d PD A 1
H56A H 0.4917 0.5611 0.7298 0.062 Uiso 0.30 1 calc PR A 1
H56B H 0.5018 0.6475 0.6874 0.062 Uiso 0.30 1 calc PR A 1
H56C H 0.4448 0.6446 0.6998 0.062 Uiso 0.30 1 calc PR A 1
O54B O 0.5373(4) 0.8103(11) 0.7373(5) 0.102(4) Uiso 0.20 1 d PD A 2
C55B C 0.4956(6) 0.6171(8) 0.7263(5) 0.058(4) Uiso 0.20 1 d PD A 2
H55D H 0.5119 0.6187 0.6986 0.087 Uiso 0.20 1 calc PR A 2
H55E H 0.4582 0.5944 0.7155 0.087 Uiso 0.20 1 calc PR A 2
H55F H 0.5138 0.5567 0.7498 0.087 Uiso 0.20 1 calc PR A 2
C56B C 0.4509(5) 0.8174(16) 0.7225(7) 0.106(6) Uiso 0.20 1 d PD A 2
H56D H 0.4539 0.8324 0.6894 0.159 Uiso 0.20 1 calc PR A 2
H56E H 0.4485 0.8962 0.7385 0.159 Uiso 0.20 1 calc PR A 2
H56F H 0.4190 0.7688 0.7221 0.159 Uiso 0.20 1 calc PR A 2
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'
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
O19 Fe1 O27 106.22(6) . . ?
O19 Fe1 N11 98.84(5) . . ?
O27 Fe1 N11 86.69(5) . . ?
O19 Fe1 N2 87.41(6) . . ?
O27 Fe1 N2 93.39(5) . . ?
N11 Fe1 N2 173.48(6) . . ?
O19 Fe1 N5 158.05(5) . . ?
O27 Fe1 N5 90.06(5) . . ?
N11 Fe1 N5 96.67(5) . . ?
N2 Fe1 N5 76.81(6) . . ?
O19 Fe1 N8 90.52(6) . . ?
O27 Fe1 N8 157.13(5) . . ?
N11 Fe1 N8 75.20(5) . . ?
N2 Fe1 N8 103.03(5) . . ?
N5 Fe1 N8 78.53(5) . . ?
C12 N2 C3 117.77(15) . . ?
C12 N2 Fe1 125.29(13) . . ?
C3 N2 Fe1 116.87(11) . . ?
N2 C3 C4 108.89(14) . . ?
N5 C4 C3 108.78(15) . . ?
C4 N5 C6 113.22(13) . . ?
C4 N5 Fe1 107.89(10) . . ?
C6 N5 Fe1 110.30(10) . . ?
N5 C6 C7 107.99(14) . . ?
N8 C7 C6 108.29(14) . . ?
C7 N8 C9 114.74(15) . . ?
C7 N8 Fe1 109.08(10) . . ?
C9 N8 Fe1 105.81(10) . . ?
N8 C9 C10 109.29(14) . . ?
N11 C10 C9 109.21(14) . . ?
C20 N11 C10 117.29(14) . . ?
C20 N11 Fe1 125.14(11) . . ?
C10 N11 Fe1 116.96(10) . . ?
N2 C12 C13 126.03(16) . . ?
C18 C13 C14 118.95(18) . . ?
C18 C13 C12 117.51(17) . . ?
C14 C13 C12 123.49(15) . . ?
O19 C14 C15 119.37(16) . . ?
O19 C14 C13 122.00(16) . . ?
C15 C14 C13 118.64(16) . . ?
C16 C15 C14 120.5(2) . . ?
C17 C16 C15 121.0(2) . . ?
C18 C17 C16 119.72(18) . . ?
C17 C18 C13 121.2(2) . . ?
C14 O19 Fe1 134.85(12) . . ?
N11 C20 C21 125.67(14) . . ?
C26 C21 C22 119.65(16) . . ?
C26 C21 C20 117.37(15) . . ?
C22 C21 C20 122.97(14) . . ?
O27 C22 C23 119.54(15) . . ?
O27 C22 C21 122.39(15) . . ?
C23 C22 C21 118.06(16) . . ?
C24 C23 C22 120.76(18) . . ?
C23 C24 C25 120.92(19) . . ?
C26 C25 C24 119.32(19) . . ?
C25 C26 C21 121.23(18) . . ?
C22 O27 Fe1 130.03(10) . . ?
C41 B28 C47 111.27(11) . . ?
C41 B28 C29 111.32(11) . . ?
C47 B28 C29 106.14(11) . . ?
C41 B28 C35 107.87(11) . . ?
C47 B28 C35 110.46(11) . . ?
C29 B28 C35 109.80(11) . . ?
C34 C29 C30 114.26(14) . . ?
C34 C29 B28 122.43(12) . . ?
C30 C29 B28 123.31(14) . . ?
C31 C30 C29 123.13(16) . . ?
C32 C31 C30 120.26(16) . . ?
C31 C32 C33 118.77(15) . . ?
C32 C33 C34 120.15(16) . . ?
C33 C34 C29 123.41(15) . . ?
C36 C35 C40 114.58(13) . . ?
C36 C35 B28 121.70(12) . . ?
C40 C35 B28 123.71(13) . . ?
C37 C36 C35 123.26(14) . . ?
C38 C37 C36 120.34(14) . . ?
C39 C38 C37 118.34(13) . . ?
C38 C39 C40 120.65(14) . . ?
C39 C40 C35 122.81(14) . . ?
C42 C41 C46 114.94(13) . . ?
C42 C41 B28 124.36(13) . . ?
C46 C41 B28 120.47(12) . . ?
C43 C42 C41 122.54(14) . . ?
C44 C43 C42 120.34(14) . . ?
C43 C44 C45 119.11(14) . . ?
C46 C45 C44 119.71(14) . . ?
C45 C46 C41 123.34(14) . . ?
C48 C47 C52 115.19(14) . . ?
C48 C47 B28 121.41(13) . . ?
C52 C47 B28 122.59(13) . . ?
C49 C48 C47 122.84(14) . . ?
C50 C49 C48 120.00(14) . . ?
C51 C50 C49 119.19(15) . . ?
C50 C51 C52 119.99(15) . . ?
C51 C52 C47 122.75(14) . . ?
O54A C53 C55A 127.5(6) . . ?
O54A C53 C56A 124.7(6) . . ?
C55A C53 C56A 107.5(5) . . ?
O54B C53 C56B 99.9(8) . . ?
O54B C53 C55B 110.1(7) . . ?
C56B C53 C55B 105.2(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
Fe1 O19 1.9132(13) . ?
Fe1 O27 1.9343(12) . ?
Fe1 N11 2.1349(14) . ?
Fe1 N2 2.1386(14) . ?
Fe1 N5 2.2094(14) . ?
Fe1 N8 2.2202(14) . ?
N2 C12 1.303(2) . ?
N2 C3 1.491(2) . ?
C3 C4 1.535(3) . ?
C4 N5 1.494(2) . ?
N5 C6 1.494(2) . ?
C6 C7 1.525(3) . ?
C7 N8 1.498(2) . ?
N8 C9 1.501(2) . ?
C9 C10 1.549(3) . ?
C10 N11 1.489(2) . ?
N11 C20 1.296(2) . ?
C12 C13 1.448(3) . ?
C13 C18 1.427(2) . ?
C13 C14 1.433(2) . ?
C14 O19 1.333(2) . ?
C14 C15 1.418(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.385(3) . ?
C20 C21 1.455(2) . ?
C21 C26 1.419(2) . ?
C21 C22 1.429(2) . ?
C22 O27 1.340(2) . ?
C22 C23 1.416(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.401(3) . ?
C25 C26 1.383(3) . ?
B28 C41 1.660(2) . ?
B28 C47 1.661(2) . ?
B28 C29 1.677(2) . ?
B28 C35 1.679(2) . ?
C29 C34 1.418(2) . ?
C29 C30 1.419(2) . ?
C30 C31 1.410(2) . ?
C31 C32 1.394(3) . ?
C32 C33 1.397(2) . ?
C33 C34 1.405(2) . ?
C35 C36 1.416(2) . ?
C35 C40 1.422(2) . ?
C36 C37 1.412(2) . ?
C37 C38 1.402(2) . ?
C38 C39 1.398(2) . ?
C39 C40 1.414(2) . ?
C41 C42 1.420(2) . ?
C41 C46 1.421(2) . ?
C42 C43 1.407(2) . ?
C43 C44 1.398(2) . ?
C44 C45 1.404(2) . ?
C45 C46 1.400(2) . ?
C47 C48 1.419(2) . ?
C47 C52 1.420(2) . ?
C48 C49 1.403(2) . ?
C49 C50 1.401(2) . ?
C50 C51 1.401(2) . ?
C51 C52 1.405(2) . ?
C53 O54A 1.292(6) . ?
C53 C55A 1.400(7) . ?
C53 C56A 1.556(6) . ?
C53 O54B 1.310(8) . ?
C53 C56B 1.542(9) . ?
C53 C55B 1.556(8) . ?
