#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003999.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_7003999
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, F6 P'
_chemical_formula_sum            'C20 H24 F6 Fe N4 O2 P'
_chemical_formula_weight         553.25
_chemical_name_common
;(1,8-Bis(salicylaldiminato)-3,6-diazaoctane)iron(iii)
hexafluorophosphate
;
_chemical_name_systematic
;
[1,8-Bis(salicylaldiminato)-3,6-diazaoctane]iron(III)
hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.340(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5581(8)
_cell_length_b                   27.316(2)
_cell_length_c                   17.9457(15)
_cell_measurement_reflns_used    32023
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      1.49
_cell_volume                     4681.5(7)
_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      140(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32023
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.007
_exptl_absorpt_correction_T_min  0.863
_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            purple
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0477
_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)+(0.0565P)²+7.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                5250
_reflns_number_total             7879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801892h.txt
_cod_data_source_block           rp9i2low
_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_cell_volume        4681.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1A Fe 0.56325(6) 0.99198(2) 0.24666(3) 0.02537(17) Uani 1 1 d . . .
N2A N 0.4416(3) 0.92857(13) 0.22125(19) 0.0282(8) Uani 1 1 d . . .
C3A C 0.3507(5) 0.93002(18) 0.1515(3) 0.0418(12) Uani 1 1 d . . .
H3A1 H 0.2509 0.9277 0.1639 0.050 Uiso 1 1 calc R . .
H3A2 H 0.3729 0.9021 0.1190 0.050 Uiso 1 1 calc R . .
C4A C 0.3777(5) 0.97861(18) 0.1110(3) 0.0455(13) Uani 1 1 d . . .
H4A1 H 0.4614 0.9754 0.0807 0.055 Uiso 1 1 calc R . .
H4A2 H 0.2965 0.9866 0.0772 0.055 Uiso 1 1 calc R . .
N5A N 0.3999(4) 1.01848(13) 0.1670(2) 0.0362(9) Uani 1 1 d . . .
H5A H 0.4346 1.0457 0.1427 0.043 Uiso 1 1 calc R . .
C6A C 0.2715(5) 1.0337(2) 0.2060(3) 0.0525(15) Uani 1 1 d . . .
H6A1 H 0.2133 1.0047 0.2163 0.063 Uiso 1 1 calc R . .
H6A2 H 0.2152 1.0566 0.1743 0.063 Uiso 1 1 calc R . .
C7A C 0.3184(5) 1.05851(19) 0.2787(3) 0.0507(14) Uani 1 1 d . . .
H7A1 H 0.3719 1.0886 0.2683 0.061 Uiso 1 1 calc R . .
H7A2 H 0.2359 1.0677 0.3073 0.061 Uiso 1 1 calc R . .
N8A N 0.4084(4) 1.02322(13) 0.3226(2) 0.0371(9) Uani 1 1 d . . .
H8A H 0.3529 0.9981 0.3402 0.045 Uiso 1 1 calc R . .
C9A C 0.4905(5) 1.04541(17) 0.3864(3) 0.0440(13) Uani 1 1 d . . .
H9A1 H 0.5347 1.0193 0.4175 0.053 Uiso 1 1 calc R . .
H9A2 H 0.4274 1.0644 0.4179 0.053 Uiso 1 1 calc R . .
C10A C 0.6044(6) 1.07940(17) 0.3563(3) 0.0462(13) Uani 1 1 d . . .
H10A H 0.5656 1.1127 0.3481 0.055 Uiso 1 1 calc R . .
H10B H 0.6840 1.0817 0.3932 0.055 Uiso 1 1 calc R . .
N11A N 0.6540(4) 1.05943(12) 0.28465(19) 0.0311(8) Uani 1 1 d . . .
C12A C 0.4203(4) 0.89350(15) 0.2679(2) 0.0287(10) Uani 1 1 d . . .
H12A H 0.3483 0.8707 0.2549 0.034 Uiso 1 1 calc R . .
C13A C 0.4976(4) 0.88601(14) 0.3387(2) 0.0244(9) Uani 1 1 d . . .
C14A C 0.6143(4) 0.91543(14) 0.3630(2) 0.0261(10) Uani 1 1 d . . .
C15A C 0.6867(5) 0.90286(15) 0.4309(2) 0.0314(10) Uani 1 1 d . . .
H15A H 0.7685 0.9205 0.4464 0.038 Uiso 1 1 calc R . .
C16A C 0.6392(5) 0.86496(16) 0.4749(2) 0.0343(11) Uani 1 1 d . . .
H16A H 0.6878 0.8576 0.5208 0.041 Uiso 1 1 calc R . .
C17A C 0.5213(5) 0.83746(17) 0.4529(3) 0.0379(12) Uani 1 1 d . . .
H17A H 0.4880 0.8124 0.4843 0.045 Uiso 1 1 calc R . .
C18A C 0.4535(5) 0.84715(16) 0.3849(3) 0.0351(11) Uani 1 1 d . . .
H18A H 0.3761 0.8275 0.3687 0.042 Uiso 1 1 calc R . .
O19A O 0.6575(3) 0.95353(10) 0.32356(16) 0.0298(7) Uani 1 1 d . . .
C20A C 0.7417(4) 1.08569(15) 0.2488(2) 0.0299(10) Uani 1 1 d . . .
H20A H 0.7682 1.1163 0.2703 0.036 Uiso 1 1 calc R . .
C21A C 0.8033(4) 1.07274(14) 0.1790(2) 0.0258(9) Uani 1 1 d . . .
C22A C 0.7765(4) 1.02693(15) 0.1413(2) 0.0252(9) Uani 1 1 d . . .
C23A C 0.8375(4) 1.01886(16) 0.0728(2) 0.0335(11) Uani 1 1 d . . .
H23A H 0.8201 0.9889 0.0470 0.040 Uiso 1 1 calc R . .
C24A C 0.9231(5) 1.05394(17) 0.0416(3) 0.0413(12) Uani 1 1 d . . .
H24A H 0.9627 1.0476 -0.0051 0.050 Uiso 1 1 calc R . .
C25A C 0.9522(5) 1.09854(17) 0.0782(3) 0.0423(12) Uani 1 1 d . . .
H25A H 1.0112 1.1222 0.0567 0.051 Uiso 1 1 calc R . .
C26A C 0.8926(4) 1.10734(16) 0.1465(3) 0.0336(11) Uani 1 1 d . . .
H26A H 0.9124 1.1372 0.1718 0.040 Uiso 1 1 calc R . .
O27A O 0.6973(3) 0.99207(10) 0.17044(15) 0.0295(7) Uani 1 1 d . . .
Fe1B Fe 0.04378(6) 0.81430(2) 0.29705(3) 0.02535(17) Uani 1 1 d . . .
N2B N -0.0524(4) 0.87760(13) 0.2481(2) 0.0339(9) Uani 1 1 d . . .
C3B C -0.1323(5) 0.86665(19) 0.1776(3) 0.0502(14) Uani 1 1 d . . .
H3B1 H -0.0675 0.8604 0.1370 0.060 Uiso 1 1 calc R . .
H3B2 H -0.1932 0.8947 0.1631 0.060 Uiso 1 1 calc R . .
C4B C -0.2186(6) 0.8225(2) 0.1909(3) 0.0546(15) Uani 1 1 d . . .
H4B1 H -0.2584 0.8101 0.1428 0.065 Uiso 1 1 calc R . .
H4B2 H -0.2972 0.8313 0.2226 0.065 Uiso 1 1 calc R . .
N5B N -0.1310(4) 0.78274(13) 0.2291(2) 0.0375(9) Uani 1 1 d . . .
H5B H -0.0936 0.7632 0.1924 0.045 Uiso 1 1 calc R . .
C6B C -0.2193(5) 0.75123(18) 0.2761(3) 0.0427(12) Uani 1 1 d . . .
H6B1 H -0.1751 0.7187 0.2828 0.051 Uiso 1 1 calc R . .
H6B2 H -0.3127 0.7466 0.2512 0.051 Uiso 1 1 calc R . .
C7B C -0.2347(5) 0.77547(18) 0.3515(3) 0.0426(12) Uani 1 1 d . . .
H7B1 H -0.2871 0.8066 0.3454 0.051 Uiso 1 1 calc R . .
H7B2 H -0.2870 0.7537 0.3846 0.051 Uiso 1 1 calc R . .
N8B N -0.0916(4) 0.78519(13) 0.3848(2) 0.0331(9) Uani 1 1 d . . .
H8B H -0.0996 0.8094 0.4208 0.040 Uiso 1 1 calc R . .
C9B C -0.0283(5) 0.74088(16) 0.4222(3) 0.0386(11) Uani 1 1 d . . .
H9B1 H -0.0576 0.7109 0.3946 0.046 Uiso 1 1 calc R . .
H9B2 H -0.0603 0.7383 0.4738 0.046 Uiso 1 1 calc R . .
C10B C 0.1311(5) 0.74597(16) 0.4231(2) 0.0334(11) Uani 1 1 d . . .
H10C H 0.1622 0.7727 0.4572 0.040 Uiso 1 1 calc R . .
H10D H 0.1762 0.7151 0.4403 0.040 Uiso 1 1 calc R . .
N11B N 0.1688(4) 0.75711(12) 0.34591(19) 0.0276(8) Uani 1 1 d . . .
C12B C -0.0450(4) 0.92287(16) 0.2711(3) 0.0336(11) Uani 1 1 d . . .
H12B H -0.0952 0.9468 0.2424 0.040 Uiso 1 1 calc R . .
C13B C 0.0341(4) 0.93944(15) 0.3372(2) 0.0270(10) Uani 1 1 d . . .
C14B C 0.1159(4) 0.90725(14) 0.3830(2) 0.0263(10) Uani 1 1 d . . .
C15B C 0.1899(5) 0.92655(15) 0.4463(2) 0.0321(10) Uani 1 1 d . . .
H15B H 0.2467 0.9055 0.4770 0.039 Uiso 1 1 calc R . .
C16B C 0.1804(5) 0.97574(16) 0.4641(3) 0.0353(11) Uani 1 1 d . . .
H16B H 0.2297 0.9879 0.5073 0.042 Uiso 1 1 calc R . .
C17B C 0.0992(5) 1.00778(16) 0.4194(3) 0.0363(11) Uani 1 1 d . . .
H17B H 0.0936 1.0415 0.4319 0.044 Uiso 1 1 calc R . .
C18B C 0.0275(5) 0.98985(15) 0.3569(3) 0.0347(11) Uani 1 1 d . . .
H18B H -0.0275 1.0116 0.3265 0.042 Uiso 1 1 calc R . .
O19B O 0.1267(3) 0.85943(10) 0.36819(16) 0.0314(7) Uani 1 1 d . . .
C20B C 0.2695(4) 0.73292(15) 0.3162(2) 0.0273(10) Uani 1 1 d . . .
H20B H 0.3128 0.7076 0.3452 0.033 Uiso 1 1 calc R . .
C21B C 0.3211(4) 0.74136(15) 0.2425(2) 0.0275(10) Uani 1 1 d . . .
C22B C 0.2692(4) 0.77948(15) 0.1947(2) 0.0278(10) Uani 1 1 d . . .
C23B C 0.3307(5) 0.78650(16) 0.1249(2) 0.0349(11) Uani 1 1 d . . .
H23B H 0.2977 0.8120 0.0927 0.042 Uiso 1 1 calc R . .
C24B C 0.4387(5) 0.75633(17) 0.1033(3) 0.0388(12) Uani 1 1 d . . .
H24B H 0.4792 0.7616 0.0565 0.047 Uiso 1 1 calc R . .
C25B C 0.4888(5) 0.71844(17) 0.1494(3) 0.0379(12) Uani 1 1 d . . .
H25B H 0.5618 0.6978 0.1336 0.046 Uiso 1 1 calc R . .
C26B C 0.4317(4) 0.71117(16) 0.2179(3) 0.0327(10) Uani 1 1 d . . .
H26B H 0.4668 0.6856 0.2493 0.039 Uiso 1 1 calc R . .
O27B O 0.1670(3) 0.81015(10) 0.21467(16) 0.0326(7) Uani 1 1 d . . .
P29A P -0.0113(9) 0.6669(3) 0.1233(4) 0.028(3) Uiso 0.34 1 d PD A 1
F30A F -0.1726(9) 0.6649(5) 0.1389(6) 0.025(3) Uiso 0.34 1 d PD A 1
F31A F -0.0240(15) 0.7238(3) 0.0960(6) 0.023(3) Uiso 0.34 1 d PD A 1
F32A F 0.1561(10) 0.6679(5) 0.1096(7) 0.035(4) Uiso 0.34 1 d PD A 1
F33A F 0.0061(13) 0.6105(3) 0.1529(6) 0.033(3) Uiso 0.34 1 d PD A 1
F34A F -0.0410(16) 0.6474(6) 0.0378(6) 0.041(6) Uiso 0.34 1 d PD A 1
F35A F 0.0180(12) 0.6850(4) 0.2079(5) 0.027(4) Uiso 0.34 1 d PD A 1
P29B P -0.0117(10) 0.6644(3) 0.1127(6) 0.038(4) Uiso 0.33 1 d PD B 2
F30B F 0.0446(9) 0.6098(3) 0.1314(5) 0.029(2) Uiso 0.33 1 d PD B 2
F31B F -0.0681(11) 0.7187(3) 0.0921(6) 0.054(4) Uiso 0.33 1 d PD B 2
F32B F -0.1654(10) 0.6501(4) 0.1394(6) 0.058(4) Uiso 0.33 1 d PD B 2
F33B F 0.1437(9) 0.6783(4) 0.0868(7) 0.047(3) Uiso 0.33 1 d PD B 2
F34B F -0.0596(14) 0.6461(5) 0.0303(7) 0.046(6) Uiso 0.33 1 d PD B 2
F35B F 0.0306(19) 0.6820(6) 0.1975(7) 0.047(10) Uiso 0.33 1 d PD B 2
P29C P 0.0053(7) 0.6698(2) 0.1135(5) 0.022(2) Uiso 0.33 1 d PD C 3
F30C F -0.1617(9) 0.6760(4) 0.1306(6) 0.044(4) Uiso 0.33 1 d PD C 3
F31C F 0.0091(11) 0.7278(3) 0.0941(6) 0.042(4) Uiso 0.33 1 d PD C 3
F32C F 0.1661(10) 0.6649(5) 0.0960(8) 0.038(4) Uiso 0.33 1 d PD C 3
F33C F -0.0076(12) 0.6126(3) 0.1351(7) 0.034(3) Uiso 0.33 1 d PD C 3
F34C F -0.0349(10) 0.6583(3) 0.0273(5) 0.024(3) Uiso 0.33 1 d PD C 3
F35C F 0.0471(14) 0.6841(5) 0.1991(6) 0.028(6) Uiso 0.33 1 d PD C 3
P36A P 0.3829(6) 1.1393(2) 0.0503(4) 0.0276(16) Uiso 0.34 1 d PD D 1
F37A F 0.4707(11) 1.1906(3) 0.0621(6) 0.031(3) Uiso 0.34 1 d PD D 1
F38A F 0.5176(8) 1.1110(3) 0.0938(6) 0.051(2) Uiso 0.34 1 d PD D 1
F39A F 0.3108(13) 1.0877(3) 0.0373(5) 0.024(3) Uiso 0.34 1 d PD D 1
F40A F 0.2615(8) 1.1668(3) 0.0053(5) 0.0274(19) Uiso 0.34 1 d PD D 1
F41A F 0.4732(9) 1.1331(3) -0.0252(5) 0.037(2) Uiso 0.34 1 d PD D 1
F42A F 0.3077(10) 1.1462(3) 0.1271(5) 0.034(2) Uiso 0.34 1 d PD D 1
P36B P 0.4147(8) 1.1416(2) 0.0547(4) 0.037(2) Uiso 0.33 1 d PD E 2
F37B F 0.5475(12) 1.1348(4) 0.0075(7) 0.099(4) Uiso 0.33 1 d PD E 2
F38B F 0.3647(13) 1.0850(4) 0.0340(6) 0.080(5) Uiso 0.33 1 d PD E 2
F39B F 0.4954(8) 1.1220(3) 0.1278(4) 0.0351(19) Uiso 0.33 1 d PD E 2
F40B F 0.4566(12) 1.1965(4) 0.0754(7) 0.059(5) Uiso 0.33 1 d PD E 2
F41B F 0.3204(14) 1.1623(5) -0.0160(7) 0.111(5) Uiso 0.33 1 d PD E 2
F42B F 0.2784(12) 1.1476(5) 0.1059(7) 0.095(6) Uiso 0.33 1 d PD E 2
P36C P 0.4147(6) 1.13315(17) 0.0357(3) 0.0303(14) Uiso 0.33 1 d PD F 3
F37C F 0.5367(11) 1.1733(4) 0.0458(6) 0.084(4) Uiso 0.33 1 d PD F 3
F38C F 0.5186(9) 1.0889(3) 0.0477(5) 0.063(3) Uiso 0.33 1 d PD F 3
F39C F 0.3962(12) 1.1339(3) 0.1274(5) 0.067(3) Uiso 0.33 1 d PD F 3
F40C F 0.2975(11) 1.1771(4) 0.0272(7) 0.080(4) Uiso 0.33 1 d PD F 3
F41C F 0.2843(11) 1.0946(4) 0.0306(7) 0.071(6) Uiso 0.33 1 d PD F 3
F42C F 0.4239(9) 1.1337(3) -0.0502(4) 0.035(2) Uiso 0.33 1 d PD F 3
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'
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'
P P 0.1023 0.0942 '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'
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
O27A Fe1A O19A 101.87(12) . . ?
O27A Fe1A N2A 102.96(12) . . ?
O19A Fe1A N2A 86.86(12) . . ?
O27A Fe1A N11A 87.26(12) . . ?
O19A Fe1A N11A 93.99(13) . . ?
N2A Fe1A N11A 169.36(13) . . ?
O27A Fe1A N5A 90.74(13) . . ?
O19A Fe1A N5A 160.82(13) . . ?
N2A Fe1A N5A 76.16(14) . . ?
N11A Fe1A N5A 101.07(14) . . ?
O27A Fe1A N8A 157.01(13) . . ?
O19A Fe1A N8A 94.20(13) . . ?
N2A Fe1A N8A 94.14(14) . . ?
N11A Fe1A N8A 75.22(14) . . ?
N5A Fe1A N8A 78.44(14) . . ?
C12A N2A C3A 117.4(4) . . ?
C12A N2A Fe1A 124.3(3) . . ?
C3A N2A Fe1A 116.9(3) . . ?
N2A C3A C4A 108.4(4) . . ?
N5A C4A C3A 109.5(4) . . ?
C4A N5A C6A 114.9(4) . . ?
C4A N5A Fe1A 106.0(3) . . ?
C6A N5A Fe1A 111.2(3) . . ?
N5A C6A C7A 107.9(4) . . ?
N8A C7A C6A 107.9(4) . . ?
C9A N8A C7A 114.6(4) . . ?
C9A N8A Fe1A 106.6(3) . . ?
C7A N8A Fe1A 107.9(3) . . ?
N8A C9A C10A 109.4(4) . . ?
N11A C10A C9A 109.6(4) . . ?
C20A N11A C10A 117.4(4) . . ?
C20A N11A Fe1A 125.6(3) . . ?
C10A N11A Fe1A 116.8(3) . . ?
N2A C12A C13A 125.5(4) . . ?
C18A C13A C14A 119.3(4) . . ?
C18A C13A C12A 117.4(4) . . ?
C14A C13A C12A 123.3(4) . . ?
O19A C14A C15A 119.6(4) . . ?
O19A C14A C13A 122.1(4) . . ?
C15A C14A C13A 118.3(4) . . ?
C16A C15A C14A 120.6(4) . . ?
C15A C16A C17A 121.2(4) . . ?
C18A C17A C16A 119.3(4) . . ?
C17A C18A C13A 121.2(4) . . ?
C14A O19A Fe1A 131.3(3) . . ?
N11A C20A C21A 126.0(4) . . ?
C26A C21A C22A 119.0(4) . . ?
C26A C21A C20A 117.8(4) . . ?
C22A C21A C20A 123.2(4) . . ?
O27A C22A C23A 119.6(4) . . ?
O27A C22A C21A 121.9(4) . . ?
C23A C22A C21A 118.5(4) . . ?
C24A C23A C22A 121.1(4) . . ?
C23A C24A C25A 121.2(4) . . ?
C26A C25A C24A 118.7(4) . . ?
C25A C26A C21A 121.5(4) . . ?
C22A O27A Fe1A 133.4(3) . . ?
O19B Fe1B O27B 107.36(13) . . ?
O19B Fe1B N2B 84.99(13) . . ?
O27B Fe1B N2B 89.89(13) . . ?
O19B Fe1B N11B 89.30(12) . . ?
O27B Fe1B N11B 85.57(12) . . ?
N2B Fe1B N11B 171.32(14) . . ?
O19B Fe1B N5B 154.33(13) . . ?
O27B Fe1B N5B 91.46(13) . . ?
N2B Fe1B N5B 77.57(14) . . ?
N11B Fe1B N5B 109.90(13) . . ?
O19B Fe1B N8B 89.71(13) . . ?
O27B Fe1B N8B 155.69(13) . . ?
N2B Fe1B N8B 109.17(14) . . ?
N11B Fe1B N8B 77.28(13) . . ?
N5B Fe1B N8B 78.61(14) . . ?
C12B N2B C3B 118.7(4) . . ?
C12B N2B Fe1B 128.5(3) . . ?
C3B N2B Fe1B 112.8(3) . . ?
N2B C3B C4B 107.3(4) . . ?
C3B C4B N5B 110.7(4) . . ?
C6B N5B C4B 110.7(4) . . ?
C6B N5B Fe1B 110.3(3) . . ?
C4B N5B Fe1B 111.2(3) . . ?
N5B C6B C7B 109.3(4) . . ?
N8B C7B C6B 108.3(3) . . ?
C7B N8B C9B 112.4(3) . . ?
C7B N8B Fe1B 109.2(3) . . ?
C9B N8B Fe1B 111.7(2) . . ?
N8B C9B C10B 108.4(3) . . ?
N11B C10B C9B 106.8(3) . . ?
C20B N11B C10B 119.6(4) . . ?
C20B N11B Fe1B 128.0(3) . . ?
C10B N11B Fe1B 112.5(3) . . ?
N2B C12B C13B 124.9(4) . . ?
C14B C13B C18B 119.0(4) . . ?
C14B C13B C12B 122.5(4) . . ?
C18B C13B C12B 118.5(4) . . ?
O19B C14B C15B 118.9(4) . . ?
O19B C14B C13B 122.5(4) . . ?
C15B C14B C13B 118.7(4) . . ?
C16B C15B C14B 120.7(4) . . ?
C15B C16B C17B 120.9(4) . . ?
C18B C17B C16B 119.3(4) . . ?
C17B C18B C13B 121.3(4) . . ?
C14B O19B Fe1B 136.5(3) . . ?
N11B C20B C21B 125.4(4) . . ?
C22B C21B C26B 118.8(4) . . ?
C22B C21B C20B 122.8(4) . . ?
C26B C21B C20B 118.3(4) . . ?
O27B C22B C23B 118.8(4) . . ?
O27B C22B C21B 122.2(4) . . ?
C23B C22B C21B 118.9(4) . . ?
C24B C23B C22B 120.4(4) . . ?
C23B C24B C25B 121.0(4) . . ?
C26B C25B C24B 119.7(4) . . ?
C25B C26B C21B 121.2(4) . . ?
C22B O27B Fe1B 135.4(3) . . ?
F30A P29A F35A 88.6(6) . . ?
F30A P29A F32A 178.1(8) . . ?
F35A P29A F32A 90.2(7) . . ?
F30A P29A F31A 91.4(7) . . ?
F35A P29A F31A 89.9(6) . . ?
F32A P29A F31A 90.0(7) . . ?
F30A P29A F33A 89.9(7) . . ?
F35A P29A F33A 88.3(6) . . ?
F32A P29A F33A 88.7(6) . . ?
F31A P29A F33A 177.8(8) . . ?
F30A P29A F34A 91.3(7) . . ?
F35A P29A F34A 178.9(8) . . ?
F32A P29A F34A 89.9(7) . . ?
F31A P29A F34A 91.2(7) . . ?
F33A P29A F34A 90.5(7) . . ?
F34B P29B F32B 88.2(7) . . ?
F34B P29B F31B 89.7(7) . . ?
F32B P29B F31B 89.5(7) . . ?
F34B P29B F30B 89.1(7) . . ?
F32B P29B F30B 90.8(7) . . ?
F31B P29B F30B 178.8(8) . . ?
F34B P29B F33B 92.3(8) . . ?
F32B P29B F33B 179.2(9) . . ?
F31B P29B F33B 91.1(7) . . ?
F30B P29B F33B 88.6(6) . . ?
F34B P29B F35B 177.6(10) . . ?
F32B P29B F35B 89.4(8) . . ?
F31B P29B F35B 90.6(8) . . ?
F30B P29B F35B 90.6(8) . . ?
F33B P29B F35B 90.1(8) . . ?
F32C P29C F34C 89.4(6) . . ?
F32C P29C F33C 92.9(6) . . ?
F34C P29C F33C 91.4(6) . . ?
F32C P29C F35C 90.2(7) . . ?
F34C P29C F35C 177.2(7) . . ?
F33C P29C F35C 91.4(6) . . ?
F32C P29C F31C 90.5(6) . . ?
F34C P29C F31C 89.4(6) . . ?
F33C P29C F31C 176.5(7) . . ?
F35C P29C F31C 87.8(6) . . ?
F32C P29C F30C 178.7(8) . . ?
F34C P29C F30C 90.2(6) . . ?
F33C P29C F30C 88.4(6) . . ?
F35C P29C F30C 90.1(7) . . ?
F31C P29C F30C 88.3(6) . . ?
F40A P36A F39A 92.4(6) . . ?
F40A P36A F42A 92.2(6) . . ?
F39A P36A F42A 91.4(5) . . ?
F40A P36A F37A 91.2(5) . . ?
F39A P36A F37A 175.0(7) . . ?
F42A P36A F37A 91.9(6) . . ?
F40A P36A F41A 91.6(5) . . ?
F39A P36A F41A 91.5(6) . . ?
F42A P36A F41A 175.2(7) . . ?
F37A P36A F41A 85.0(5) . . ?
F40A P36A F38A 176.6(6) . . ?
F39A P36A F38A 88.8(6) . . ?
F42A P36A F38A 91.0(5) . . ?
F37A P36A F38A 87.4(5) . . ?
F41A P36A F38A 85.2(5) . . ?
F37B P36B F39B 91.7(6) . . ?
F37B P36B F40B 92.1(7) . . ?
F39B P36B F40B 90.9(6) . . ?
F37B P36B F41B 93.1(7) . . ?
F39B P36B F41B 175.2(8) . . ?
F40B P36B F41B 89.0(6) . . ?
F37B P36B F42B 178.3(8) . . ?
F39B P36B F42B 86.6(6) . . ?
F40B P36B F42B 88.5(7) . . ?
F41B P36B F42B 88.5(7) . . ?
F37B P36B F38B 90.1(7) . . ?
F39B P36B F38B 89.8(5) . . ?
F40B P36B F38B 177.7(8) . . ?
F41B P36B F38B 90.1(6) . . ?
F42B P36B F38B 89.4(7) . . ?
F42C P36C F38C 94.7(5) . . ?
F42C P36C F37C 92.0(5) . . ?
F38C P36C F37C 93.3(6) . . ?
F42C P36C F41C 91.4(6) . . ?
F38C P36C F41C 89.3(6) . . ?
F37C P36C F41C 175.5(7) . . ?
F42C P36C F40C 88.1(5) . . ?
F38C P36C F40C 175.6(6) . . ?
F37C P36C F40C 90.0(6) . . ?
F41C P36C F40C 87.2(6) . . ?
F42C P36C F39C 176.9(7) . . ?
F38C P36C F39C 88.1(5) . . ?
F37C P36C F39C 89.2(5) . . ?
F41C P36C F39C 87.3(6) . . ?
F40C P36C F39C 89.1(6) . . ?
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
Fe1A O27A 1.912(3) . ?
Fe1A O19A 1.928(3) . ?
Fe1A N2A 2.126(3) . ?
Fe1A N11A 2.136(4) . ?
Fe1A N5A 2.196(4) . ?
Fe1A N8A 2.223(4) . ?
N2A C12A 1.294(5) . ?
N2A C3A 1.494(5) . ?
C3A C4A 1.540(7) . ?
C4A N5A 1.491(6) . ?
N5A C6A 1.496(6) . ?
C6A C7A 1.523(7) . ?
C7A N8A 1.495(6) . ?
N8A C9A 1.490(6) . ?
C9A C10A 1.545(6) . ?
C10A N11A 1.492(5) . ?
N11A C20A 1.294(5) . ?
C12A C13A 1.458(6) . ?
C13A C18A 1.421(6) . ?
C13A C14A 1.429(6) . ?
C14A O19A 1.334(5) . ?
C14A C15A 1.418(6) . ?
C15A C16A 1.390(6) . ?
C16A C17A 1.398(6) . ?
C17A C18A 1.385(6) . ?
C20A C21A 1.450(6) . ?
C21A C26A 1.416(6) . ?
C21A C22A 1.440(6) . ?
C22A O27A 1.336(5) . ?
C22A C23A 1.401(6) . ?
C23A C24A 1.392(6) . ?
C24A C25A 1.406(7) . ?
C25A C26A 1.394(6) . ?
Fe1B O19B 1.922(3) . ?
Fe1B O27B 1.931(3) . ?
Fe1B N2B 2.131(4) . ?
Fe1B N11B 2.133(3) . ?
Fe1B N5B 2.203(4) . ?
Fe1B N8B 2.225(3) . ?
N2B C12B 1.305(5) . ?
N2B C3B 1.481(6) . ?
C3B C4B 1.486(7) . ?
C4B N5B 1.517(6) . ?
N5B C6B 1.491(6) . ?
C6B C7B 1.519(6) . ?
C7B N8B 1.494(6) . ?
N8B C9B 1.499(6) . ?
C9B C10B 1.529(6) . ?
C10B N11B 1.478(5) . ?
N11B C20B 1.300(5) . ?
C12B C13B 1.454(6) . ?
C13B C14B 1.416(6) . ?
C13B C18B 1.424(6) . ?
C14B O19B 1.338(5) . ?
C14B C15B 1.416(6) . ?
C15B C16B 1.385(6) . ?
C16B C17B 1.401(6) . ?
C17B C18B 1.379(6) . ?
C20B C21B 1.449(6) . ?
C21B C22B 1.424(6) . ?
C21B C26B 1.425(6) . ?
C22B O27B 1.346(5) . ?
C22B C23B 1.418(6) . ?
C23B C24B 1.389(6) . ?
C24B C25B 1.397(7) . ?
C25B C26B 1.380(6) . ?
P29A F30A 1.579(11) . ?
P29A F35A 1.610(11) . ?
P29A F32A 1.629(11) . ?
P29A F31A 1.634(10) . ?
P29A F33A 1.634(10) . ?
P29A F34A 1.638(12) . ?
P29B F34B 1.609(12) . ?
P29B F32B 1.612(12) . ?
P29B F31B 1.615(11) . ?
P29B F30B 1.616(10) . ?
P29B F33B 1.620(12) . ?
P29B F35B 1.631(12) . ?
P29C F32C 1.586(11) . ?
P29C F34C 1.609(10) . ?
P29C F33C 1.615(10) . ?
P29C F35C 1.619(11) . ?
P29C F31C 1.623(10) . ?
P29C F30C 1.646(10) . ?
P36A F40A 1.578(8) . ?
P36A F39A 1.582(9) . ?
P36A F42A 1.591(9) . ?
P36A F37A 1.642(9) . ?
P36A F41A 1.645(9) . ?
P36A F38A 1.668(9) . ?
P36B F37B 1.566(11) . ?
P36B F39B 1.587(9) . ?
P36B F40B 1.590(11) . ?
P36B F41B 1.628(11) . ?
P36B F42B 1.632(12) . ?
P36B F38B 1.656(10) . ?
P36C F42C 1.549(8) . ?
P36C F38C 1.574(9) . ?
P36C F37C 1.606(10) . ?
P36C F41C 1.632(11) . ?
P36C F40C 1.645(10) . ?
P36C F39C 1.662(9) . ?
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
N5A H5A F38A 0.93 2.15 3.082(9) 176.1 .
N5A H5A F39A 0.93 2.47 3.091(12) 124.2 .
N5A H5A F38B 0.93 2.30 3.007(12) 132.4 .
N5A H5A F39B 0.93 2.18 3.063(8) 157.3 .
N5A H5A F38C 0.93 2.25 3.125(10) 157.0 .
N5A H5A F39C 0.93 2.45 3.232(10) 141.7 .
N5B H5B F31A 0.93 2.16 3.088(11) 172.0 .
N5B H5B F35A 0.93 2.40 3.058(12) 127.6 .
N5B H5B F31B 0.93 2.19 3.096(11) 163.3 .
N5B H5B F35B 0.93 2.51 3.216(17) 132.4 .
N5B H5B F31C 0.93 2.27 3.191(11) 170.2 .
N5B H5B F35C 0.93 2.55 3.244(14) 132.1 .
N8B H8B F34A 0.93 2.45 3.325(14) 156.2 4_576
N8B H8B F34B 0.93 2.33 3.220(15) 160.5 4_576
N8B H8B F34C 0.93 2.17 3.017(10) 150.7 4_576
