#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003998.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_7003998
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                 93.033(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6187(12)
_cell_length_b                   27.768(3)
_cell_length_c                   18.009(2)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.47
_cell_volume                     4803.3(10)
_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      240(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48793
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.041
_exptl_absorpt_correction_T_min  0.766
_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    1.530
_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         0.561
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+5.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                4938
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801892h.txt
_cod_data_source_block           rp9i
_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      'P 21/c'
_cod_database_code               7003998
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 0.55815(7) 0.99169(2) 0.24633(4) 0.0436(2) Uani 1 1 d . . .
N2A N 0.4434(4) 0.92843(13) 0.2170(2) 0.0483(10) Uani 1 1 d . . .
C3A C 0.3579(6) 0.9295(2) 0.1456(3) 0.0731(17) Uani 1 1 d . . .
H3A1 H 0.2591 0.9261 0.1552 0.088 Uiso 1 1 calc R . .
H3A2 H 0.3844 0.9027 0.1138 0.088 Uiso 1 1 calc R . .
C4A C 0.3831(7) 0.9777(2) 0.1067(3) 0.0811(18) Uani 1 1 d . . .
H4A1 H 0.4676 0.9757 0.0787 0.097 Uiso 1 1 calc R . .
H4A2 H 0.3045 0.9850 0.0716 0.097 Uiso 1 1 calc R . .
N5A N 0.3986(5) 1.01662(16) 0.1633(3) 0.0659(12) Uani 1 1 d . . .
H5A H 0.4313 1.0438 0.1407 0.079 Uiso 1 1 calc R . .
C6A C 0.2691(7) 1.0294(3) 0.1997(4) 0.095(2) Uani 1 1 d . . .
H6A1 H 0.2157 1.0001 0.2092 0.113 Uiso 1 1 calc R . .
H6A2 H 0.2115 1.0505 0.1671 0.113 Uiso 1 1 calc R . .
C7A C 0.3069(7) 1.0548(2) 0.2722(4) 0.097(2) Uani 1 1 d . . .
H7A1 H 0.3559 1.0849 0.2627 0.117 Uiso 1 1 calc R . .
H7A2 H 0.2225 1.0624 0.2980 0.117 Uiso 1 1 calc R . .
N8A N 0.3986(5) 1.02188(15) 0.3188(3) 0.0688(13) Uani 1 1 d . . .
H8A H 0.3457 0.9971 0.3361 0.083 Uiso 1 1 calc R . .
C9A C 0.4768(7) 1.0453(2) 0.3833(3) 0.085(2) Uani 1 1 d . . .
H9A1 H 0.5210 1.0206 0.4155 0.102 Uiso 1 1 calc R . .
H9A2 H 0.4125 1.0638 0.4126 0.102 Uiso 1 1 calc R . .
C10A C 0.5887(8) 1.0790(2) 0.3537(3) 0.089(2) Uani 1 1 d . . .
H10A H 0.5482 1.1108 0.3434 0.107 Uiso 1 1 calc R . .
H10B H 0.6649 1.0828 0.3916 0.107 Uiso 1 1 calc R . .
N11A N 0.6440(5) 1.05879(13) 0.2845(2) 0.0546(11) Uani 1 1 d . . .
C12A C 0.4253(5) 0.89263(16) 0.2621(3) 0.0487(12) Uani 1 1 d . . .
H12A H 0.3591 0.8693 0.2465 0.058 Uiso 1 1 calc R . .
C13A C 0.4971(5) 0.88528(15) 0.3336(3) 0.0419(11) Uani 1 1 d . . .
C14A C 0.6062(5) 0.91551(15) 0.3628(3) 0.0431(11) Uani 1 1 d . . .
C15A C 0.6745(6) 0.90342(17) 0.4314(3) 0.0581(14) Uani 1 1 d . . .
H15A H 0.7506 0.9220 0.4498 0.070 Uiso 1 1 calc R . .
C16A C 0.6301(6) 0.86410(19) 0.4725(3) 0.0649(15) Uani 1 1 d . . .
H16A H 0.6756 0.8570 0.5187 0.078 Uiso 1 1 calc R . .
C17A C 0.5202(6) 0.83533(19) 0.4463(3) 0.0673(16) Uani 1 1 d . . .
H17A H 0.4890 0.8097 0.4751 0.081 Uiso 1 1 calc R . .
C18A C 0.4573(5) 0.84514(17) 0.3771(3) 0.0592(14) Uani 1 1 d . . .
H18A H 0.3861 0.8247 0.3581 0.071 Uiso 1 1 calc R . .
O19A O 0.6473(3) 0.95442(10) 0.32570(18) 0.0534(9) Uani 1 1 d . . .
C20A C 0.7329(5) 1.08433(16) 0.2501(3) 0.0497(12) Uani 1 1 d . . .
H20A H 0.7572 1.1143 0.2712 0.060 Uiso 1 1 calc R . .
C21A C 0.7992(5) 1.07136(15) 0.1822(3) 0.0444(11) Uani 1 1 d . . .
C22A C 0.7754(4) 1.02629(16) 0.1452(3) 0.0436(11) Uani 1 1 d . . .
C23A C 0.8404(5) 1.01804(18) 0.0780(3) 0.0585(14) Uani 1 1 d . . .
H23A H 0.8261 0.9885 0.0532 0.070 Uiso 1 1 calc R . .
C24A C 0.9255(6) 1.0527(2) 0.0473(3) 0.0715(16) Uani 1 1 d . . .
H24A H 0.9660 1.0468 0.0018 0.086 Uiso 1 1 calc R . .
C25A C 0.9504(6) 1.09642(19) 0.0844(4) 0.0715(16) Uani 1 1 d . . .
H25A H 1.0093 1.1196 0.0645 0.086 Uiso 1 1 calc R . .
C26A C 0.8883(5) 1.10540(18) 0.1502(3) 0.0596(14) Uani 1 1 d . . .
H26A H 0.9053 1.1349 0.1746 0.072 Uiso 1 1 calc R . .
O27A O 0.6965(3) 0.99174(10) 0.17303(18) 0.0518(8) Uani 1 1 d . . .
Fe1B Fe 0.04893(7) 0.81295(2) 0.29543(4) 0.0444(2) Uani 1 1 d . . .
N2B N -0.0596(4) 0.87372(15) 0.2488(3) 0.0645(12) Uani 1 1 d . . .
C3B C -0.1493(9) 0.8618(3) 0.1826(5) 0.126(3) Uani 1 1 d . . .
H3B1 H -0.2299 0.8834 0.1804 0.151 Uiso 1 1 calc R . .
H3B2 H -0.0973 0.8674 0.1381 0.151 Uiso 1 1 calc R . .
C4B C -0.1951(11) 0.8159(3) 0.1819(6) 0.170(5) Uani 1 1 d . . .
H4B1 H -0.1956 0.8045 0.1303 0.204 Uiso 1 1 calc R . .
H4B2 H -0.2922 0.8164 0.1958 0.204 Uiso 1 1 calc R . .
N5B N -0.1223(5) 0.77945(16) 0.2284(3) 0.0716(13) Uani 1 1 d . . .
H5B H -0.0833 0.7578 0.1969 0.086 Uiso 1 1 calc R . .
C6B C -0.2159(6) 0.7516(2) 0.2766(4) 0.090(2) Uani 1 1 d . . .
H6B1 H -0.1786 0.7191 0.2846 0.108 Uiso 1 1 calc R . .
H6B2 H -0.3086 0.7488 0.2517 0.108 Uiso 1 1 calc R . .
C7B C -0.2271(6) 0.7766(2) 0.3508(4) 0.088(2) Uani 1 1 d . . .
H7B1 H -0.2763 0.8073 0.3438 0.105 Uiso 1 1 calc R . .
H7B2 H -0.2796 0.7564 0.3841 0.105 Uiso 1 1 calc R . .
N8B N -0.0846(4) 0.78513(15) 0.3838(3) 0.0613(12) Uani 1 1 d . . .
H8B H -0.0904 0.8088 0.4192 0.074 Uiso 1 1 calc R . .
C9B C -0.0220(6) 0.74131(19) 0.4215(3) 0.0724(16) Uani 1 1 d . . .
H9B1 H -0.0516 0.7393 0.4726 0.087 Uiso 1 1 calc R . .
H9B2 H -0.0538 0.7122 0.3949 0.087 Uiso 1 1 calc R . .
C10B C 0.1335(6) 0.74469(19) 0.4218(3) 0.0637(15) Uani 1 1 d . . .
H10C H 0.1672 0.7702 0.4559 0.076 Uiso 1 1 calc R . .
H10D H 0.1758 0.7141 0.4383 0.076 Uiso 1 1 calc R . .
N11B N 0.1717(4) 0.75589(13) 0.3442(2) 0.0476(10) Uani 1 1 d . . .
C12B C -0.0536(5) 0.91826(18) 0.2716(3) 0.0625(15) Uani 1 1 d . . .
H12B H -0.1078 0.9410 0.2442 0.075 Uiso 1 1 calc R . .
C13B C 0.0294(5) 0.93573(16) 0.3353(3) 0.0464(12) Uani 1 1 d . . .
C14B C 0.1176(5) 0.90529(15) 0.3792(3) 0.0462(12) Uani 1 1 d . . .
C15B C 0.1934(5) 0.92551(17) 0.4410(3) 0.0573(14) Uani 1 1 d . . .
H15B H 0.2544 0.9059 0.4702 0.069 Uiso 1 1 calc R . .
C16B C 0.1796(6) 0.97375(18) 0.4594(3) 0.0650(15) Uani 1 1 d . . .
H16B H 0.2299 0.9862 0.5012 0.078 Uiso 1 1 calc R . .
C17B C 0.0922(6) 1.00378(18) 0.4166(3) 0.0676(16) Uani 1 1 d . . .
H17B H 0.0832 1.0364 0.4292 0.081 Uiso 1 1 calc R . .
C18B C 0.0187(6) 0.98501(17) 0.3554(3) 0.0618(15) Uani 1 1 d . . .
H18B H -0.0399 1.0054 0.3262 0.074 Uiso 1 1 calc R . .
O19B O 0.1328(3) 0.85852(10) 0.36461(19) 0.0540(9) Uani 1 1 d . . .
C20B C 0.2699(5) 0.73202(16) 0.3146(3) 0.0467(12) Uani 1 1 d . . .
H20B H 0.3113 0.7069 0.3428 0.056 Uiso 1 1 calc R . .
C21B C 0.3221(5) 0.74066(15) 0.2413(3) 0.0444(11) Uani 1 1 d . . .
C22B C 0.2703(5) 0.77849(16) 0.1932(3) 0.0460(12) Uani 1 1 d . . .
C23B C 0.3315(6) 0.78529(18) 0.1243(3) 0.0594(14) Uani 1 1 d . . .
H23B H 0.2997 0.8104 0.0928 0.071 Uiso 1 1 calc R . .
C24B C 0.4381(6) 0.7554(2) 0.1025(3) 0.0685(16) Uani 1 1 d . . .
H24B H 0.4769 0.7605 0.0564 0.082 Uiso 1 1 calc R . .
C25B C 0.4880(5) 0.7182(2) 0.1484(3) 0.0659(16) Uani 1 1 d . . .
H25B H 0.5600 0.6981 0.1332 0.079 Uiso 1 1 calc R . .
C26B C 0.4312(5) 0.71068(18) 0.2165(3) 0.0574(14) Uani 1 1 d . . .
H26B H 0.4651 0.6854 0.2471 0.069 Uiso 1 1 calc R . .
O27B O 0.1707(3) 0.80878(11) 0.21359(19) 0.0545(8) Uani 1 1 d . . .
P29A P -0.0185(10) 0.6619(3) 0.1206(5) 0.053(4) Uiso 0.34 1 d PD A 1
F30A F -0.1706(8) 0.6564(4) 0.1447(5) 0.056(3) Uiso 0.34 1 d PD A 1
F31A F -0.0453(14) 0.7156(3) 0.0880(5) 0.056(3) Uiso 0.34 1 d PD A 1
F32A F 0.1472(10) 0.6658(5) 0.0881(7) 0.065(4) Uiso 0.34 1 d PD A 1
F33A F 0.0168(12) 0.6078(3) 0.1526(6) 0.059(3) Uiso 0.34 1 d PD A 1
F34A F -0.0613(14) 0.6369(5) 0.0402(6) 0.080(5) Uiso 0.34 1 d PD A 1
F35A F 0.0507(11) 0.6834(3) 0.1931(5) 0.045(3) Uiso 0.34 1 d PD A 1
P29B P -0.0207(12) 0.6612(4) 0.1106(7) 0.079(6) Uiso 0.33 1 d PD B 2
F30B F 0.0598(10) 0.6106(3) 0.1234(6) 0.064(3) Uiso 0.33 1 d PD B 2
F31B F -0.1120(12) 0.7096(4) 0.0936(6) 0.082(4) Uiso 0.33 1 d PD B 2
F32B F -0.1633(11) 0.6359(5) 0.1319(7) 0.103(5) Uiso 0.33 1 d PD B 2
F33B F 0.1198(13) 0.6858(5) 0.0854(9) 0.131(6) Uiso 0.33 1 d PD B 2
F34B F -0.0565(16) 0.6451(6) 0.0247(7) 0.068(6) Uiso 0.33 1 d PD B 2
F35B F 0.010(2) 0.6777(7) 0.1960(8) 0.142(12) Uiso 0.33 1 d PD B 2
P29C P 0.0000(7) 0.6655(2) 0.1093(4) 0.041(2) Uiso 0.33 1 d PD C 3
F30C F -0.1669(9) 0.6748(4) 0.1252(6) 0.078(4) Uiso 0.33 1 d PD C 3
F31C F 0.0127(12) 0.7229(3) 0.0940(6) 0.075(4) Uiso 0.33 1 d PD C 3
F32C F 0.1585(10) 0.6583(4) 0.1088(7) 0.083(5) Uiso 0.33 1 d PD C 3
F33C F -0.0186(13) 0.6104(3) 0.1342(7) 0.078(4) Uiso 0.33 1 d PD C 3
F34C F -0.0333(11) 0.6563(4) 0.0242(5) 0.061(4) Uiso 0.33 1 d PD C 3
F35C F 0.0152(14) 0.6796(4) 0.2028(5) 0.047(4) Uiso 0.33 1 d PD C 3
P36A P 0.3831(7) 1.1394(2) 0.0518(4) 0.053(2) Uiso 0.34 1 d PD D 1
F37A F 0.4672(13) 1.1906(4) 0.0644(7) 0.067(4) Uiso 0.34 1 d PD D 1
F38A F 0.5163(11) 1.1116(4) 0.0925(8) 0.112(4) Uiso 0.34 1 d PD D 1
F39A F 0.3131(13) 1.0887(3) 0.0352(5) 0.058(3) Uiso 0.34 1 d PD D 1
F40A F 0.2589(9) 1.1664(3) 0.0098(5) 0.069(3) Uiso 0.34 1 d PD D 1
F41A F 0.4681(14) 1.1367(4) -0.0259(7) 0.103(5) Uiso 0.34 1 d PD D 1
F42A F 0.3050(12) 1.1442(4) 0.1265(6) 0.082(3) Uiso 0.34 1 d PD D 1
P36B P 0.4215(8) 1.1422(2) 0.0559(4) 0.057(2) Uiso 0.33 1 d PD E 2
F37B F 0.5711(11) 1.1381(4) 0.0220(7) 0.109(4) Uiso 0.33 1 d PD E 2
F38B F 0.3956(15) 1.0847(3) 0.0313(6) 0.102(4) Uiso 0.33 1 d PD E 2
F39B F 0.4887(10) 1.1244(3) 0.1341(5) 0.059(2) Uiso 0.33 1 d PD E 2
F40B F 0.4425(14) 1.1961(4) 0.0798(8) 0.099(6) Uiso 0.33 1 d PD E 2
F41B F 0.3562(15) 1.1582(5) -0.0256(7) 0.135(5) Uiso 0.33 1 d PD E 2
F42B F 0.2689(13) 1.1428(6) 0.0874(9) 0.160(7) Uiso 0.33 1 d PD E 2
P36C P 0.4161(8) 1.1339(2) 0.0367(3) 0.0528(18) Uiso 0.33 1 d PD F 3
F37C F 0.5442(13) 1.1692(5) 0.0475(7) 0.120(4) Uiso 0.33 1 d PD F 3
F38C F 0.5120(10) 1.0882(3) 0.0429(6) 0.081(3) Uiso 0.33 1 d PD F 3
F39C F 0.4032(15) 1.1314(4) 0.1306(5) 0.091(3) Uiso 0.33 1 d PD F 3
F40C F 0.3077(14) 1.1796(5) 0.0352(8) 0.142(6) Uiso 0.33 1 d PD F 3
F41C F 0.2804(13) 1.0992(5) 0.0330(9) 0.135(9) Uiso 0.33 1 d PD F 3
F42C F 0.4175(11) 1.1371(3) -0.0494(5) 0.057(3) 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 102.25(15) . . ?
O27A Fe1A N2A 101.50(14) . . ?
O19A Fe1A N2A 86.86(13) . . ?
O27A Fe1A N11A 87.17(15) . . ?
O19A Fe1A N11A 94.61(14) . . ?
N2A Fe1A N11A 170.72(16) . . ?
O27A Fe1A N5A 90.95(16) . . ?
O19A Fe1A N5A 160.15(15) . . ?
N2A Fe1A N5A 75.91(16) . . ?
N11A Fe1A N5A 100.86(17) . . ?
O27A Fe1A N8A 157.51(14) . . ?
O19A Fe1A N8A 93.49(16) . . ?
N2A Fe1A N8A 95.25(16) . . ?
N11A Fe1A N8A 75.52(17) . . ?
N5A Fe1A N8A 78.60(18) . . ?
C12A N2A C3A 117.9(4) . . ?
C12A N2A Fe1A 124.2(3) . . ?
C3A N2A Fe1A 117.0(3) . . ?
N2A C3A C4A 108.5(4) . . ?
N5A C4A C3A 109.4(5) . . ?
C6A N5A C4A 114.9(5) . . ?
C6A N5A Fe1A 110.3(4) . . ?
C4A N5A Fe1A 106.2(3) . . ?
N5A C6A C7A 108.9(5) . . ?
N8A C7A C6A 107.9(5) . . ?
C7A N8A C9A 115.3(5) . . ?
C7A N8A Fe1A 107.7(3) . . ?
C9A N8A Fe1A 106.5(3) . . ?
N8A C9A C10A 109.1(5) . . ?
N11A C10A C9A 110.3(4) . . ?
C20A N11A C10A 117.9(4) . . ?
C20A N11A Fe1A 125.3(3) . . ?
C10A N11A Fe1A 116.6(3) . . ?
N2A C12A C13A 126.2(4) . . ?
C14A C13A C18A 118.1(4) . . ?
C14A C13A C12A 123.8(4) . . ?
C18A C13A C12A 118.1(4) . . ?
O19A C14A C15A 119.5(4) . . ?
O19A C14A C13A 121.5(4) . . ?
C15A C14A C13A 119.0(4) . . ?
C16A C15A C14A 120.6(5) . . ?
C17A C16A C15A 121.2(5) . . ?
C18A C17A C16A 118.8(5) . . ?
C17A C18A C13A 122.1(5) . . ?
C14A O19A Fe1A 132.1(3) . . ?
N11A C20A C21A 126.7(4) . . ?
C26A C21A C22A 118.6(5) . . ?
C26A C21A C20A 118.5(4) . . ?
C22A C21A C20A 122.8(4) . . ?
O27A C22A C23A 119.4(4) . . ?
O27A C22A C21A 122.2(4) . . ?
C23A C22A C21A 118.3(4) . . ?
C24A C23A C22A 121.5(5) . . ?
C23A C24A C25A 119.9(5) . . ?
C26A C25A C24A 119.8(5) . . ?
C25A C26A C21A 121.8(5) . . ?
C22A O27A Fe1A 133.2(3) . . ?
O19B Fe1B O27B 106.43(15) . . ?
O19B Fe1B N2B 85.08(14) . . ?
O27B Fe1B N2B 92.94(16) . . ?
O19B Fe1B N11B 91.00(13) . . ?
O27B Fe1B N11B 85.71(14) . . ?
N2B Fe1B N11B 175.32(16) . . ?
O19B Fe1B N5B 155.71(16) . . ?
O27B Fe1B N5B 91.28(17) . . ?
N2B Fe1B N5B 77.39(17) . . ?
N11B Fe1B N5B 107.10(16) . . ?
O19B Fe1B N8B 90.18(15) . . ?
O27B Fe1B N8B 156.35(14) . . ?
N2B Fe1B N8B 105.41(17) . . ?
N11B Fe1B N8B 77.10(15) . . ?
N5B Fe1B N8B 78.63(18) . . ?
C12B N2B C3B 118.9(5) . . ?
C12B N2B Fe1B 127.9(4) . . ?
C3B N2B Fe1B 113.2(4) . . ?
C4B C3B N2B 113.5(6) . . ?
C3B C4B N5B 120.0(6) . . ?
C4B N5B C6B 113.8(6) . . ?
C4B N5B Fe1B 110.1(4) . . ?
C6B N5B Fe1B 110.8(4) . . ?
N5B C6B C7B 110.4(5) . . ?
N8B C7B C6B 108.6(5) . . ?
C7B N8B C9B 113.0(4) . . ?
C7B N8B Fe1B 108.8(4) . . ?
C9B N8B Fe1B 111.7(3) . . ?
C10B C9B N8B 109.1(4) . . ?
N11B C10B C9B 107.7(4) . . ?
C20B N11B C10B 120.0(4) . . ?
C20B N11B Fe1B 127.6(3) . . ?
C10B N11B Fe1B 112.4(3) . . ?
N2B C12B C13B 125.5(5) . . ?
C14B C13B C18B 119.0(5) . . ?
C14B C13B C12B 122.3(4) . . ?
C18B C13B C12B 118.7(4) . . ?
O19B C14B C13B 122.8(4) . . ?
O19B C14B C15B 118.9(4) . . ?
C13B C14B C15B 118.2(4) . . ?
C16B C15B C14B 121.3(5) . . ?
C17B C16B C15B 120.7(5) . . ?
C18B C17B C16B 119.1(5) . . ?
C17B C18B C13B 121.8(5) . . ?
C14B O19B Fe1B 136.1(3) . . ?
N11B C20B C21B 125.8(4) . . ?
C26B C21B C22B 118.4(5) . . ?
C26B C21B C20B 118.8(4) . . ?
C22B C21B C20B 122.8(4) . . ?
O27B C22B C23B 119.6(4) . . ?
O27B C22B C21B 121.7(4) . . ?
C23B C22B C21B 118.7(4) . . ?
C24B C23B C22B 121.0(5) . . ?
C23B C24B C25B 120.7(5) . . ?
C26B C25B C24B 119.8(5) . . ?
C25B C26B C21B 121.3(5) . . ?
C22B O27B Fe1B 135.8(3) . . ?
F35A P29A F30A 99.8(7) . . ?
F35A P29A F31A 90.2(6) . . ?
F30A P29A F31A 93.3(7) . . ?
F35A P29A F34A 169.2(8) . . ?
F30A P29A F34A 90.5(7) . . ?
F31A P29A F34A 92.4(7) . . ?
F35A P29A F33A 89.2(6) . . ?
F30A P29A F33A 89.5(7) . . ?
F31A P29A F33A 177.1(9) . . ?
F34A P29A F33A 87.7(7) . . ?
F35A P29A F32A 84.2(7) . . ?
F30A P29A F32A 176.0(8) . . ?
F31A P29A F32A 87.3(7) . . ?
F34A P29A F32A 85.4(7) . . ?
F33A P29A F32A 89.9(7) . . ?
F33B P29B F32B 177.3(10) . . ?
F33B P29B F30B 90.3(8) . . ?
F32B P29B F30B 89.7(8) . . ?
F33B P29B F35B 92.1(9) . . ?
F32B P29B F35B 90.6(9) . . ?
F30B P29B F35B 92.8(9) . . ?
F33B P29B F31B 92.8(8) . . ?
F32B P29B F31B 87.0(8) . . ?
F30B P29B F31B 175.1(9) . . ?
F35B P29B F31B 90.8(9) . . ?
F33B P29B F34B 89.2(9) . . ?
F32B P29B F34B 88.1(8) . . ?
F30B P29B F34B 88.4(8) . . ?
F35B P29B F34B 178.2(11) . . ?
F31B P29B F34B 87.9(8) . . ?
F32C P29C F34C 97.2(7) . . ?
F32C P29C F33C 90.1(7) . . ?
F34C P29C F33C 95.6(7) . . ?
F32C P29C F31C 92.5(7) . . ?
F34C P29C F31C 90.5(6) . . ?
F33C P29C F31C 173.1(8) . . ?
F32C P29C F30C 170.3(8) . . ?
F34C P29C F30C 92.6(6) . . ?
F33C P29C F30C 88.7(6) . . ?
F31C P29C F30C 87.7(6) . . ?
F32C P29C F35C 90.1(7) . . ?
F34C P29C F35C 172.3(7) . . ?
F33C P29C F35C 87.0(6) . . ?
F31C P29C F35C 86.6(6) . . ?
F30C P29C F35C 80.2(6) . . ?
F40A P36A F42A 89.2(6) . . ?
F40A P36A F39A 91.6(7) . . ?
F42A P36A F39A 91.0(6) . . ?
F40A P36A F38A 177.6(7) . . ?
F42A P36A F38A 93.1(7) . . ?
F39A P36A F38A 88.8(6) . . ?
F40A P36A F37A 90.6(6) . . ?
F42A P36A F37A 93.6(7) . . ?
F39A P36A F37A 174.9(8) . . ?
F38A P36A F37A 88.8(6) . . ?
F40A P36A F41A 90.7(6) . . ?
F42A P36A F41A 177.6(7) . . ?
F39A P36A F41A 91.3(6) . . ?
F38A P36A F41A 86.9(7) . . ?
F37A P36A F41A 84.0(6) . . ?
F40B P36B F37B 93.9(7) . . ?
F40B P36B F39B 90.8(6) . . ?
F37B P36B F39B 89.1(6) . . ?
F40B P36B F42B 90.1(8) . . ?
F37B P36B F42B 176.0(8) . . ?
F39B P36B F42B 91.5(7) . . ?
F40B P36B F41B 91.5(7) . . ?
F37B P36B F41B 89.3(7) . . ?
F39B P36B F41B 177.3(8) . . ?
F42B P36B F41B 90.0(8) . . ?
F40B P36B F38B 178.7(9) . . ?
F37B P36B F38B 87.4(7) . . ?
F39B P36B F38B 89.1(6) . . ?
F42B P36B F38B 88.7(7) . . ?
F41B P36B F38B 88.6(7) . . ?
F42C P36C F38C 94.7(6) . . ?
F42C P36C F37C 92.3(6) . . ?
F38C P36C F37C 92.4(7) . . ?
F42C P36C F41C 92.5(7) . . ?
F38C P36C F41C 89.5(7) . . ?
F37C P36C F41C 174.8(8) . . ?
F42C P36C F40C 88.8(6) . . ?
F38C P36C F40C 175.3(8) . . ?
F37C P36C F40C 90.7(7) . . ?
F41C P36C F40C 87.1(7) . . ?
F42C P36C F39C 176.2(8) . . ?
F38C P36C F39C 88.2(6) . . ?
F37C P36C F39C 90.1(6) . . ?
F41C P36C F39C 85.1(7) . . ?
F40C P36C F39C 88.2(7) . . ?
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 1.924(3) . ?
Fe1A O19A 1.929(3) . ?
Fe1A N2A 2.126(4) . ?
Fe1A N11A 2.137(4) . ?
Fe1A N5A 2.197(4) . ?
Fe1A N8A 2.230(4) . ?
N2A C12A 1.300(6) . ?
N2A C3A 1.489(6) . ?
C3A C4A 1.538(8) . ?
C4A N5A 1.487(7) . ?
N5A C6A 1.481(7) . ?
C6A C7A 1.512(9) . ?
C7A N8A 1.496(7) . ?
N8A C9A 1.498(7) . ?
C9A C10A 1.542(8) . ?
C10A N11A 1.490(6) . ?
N11A C20A 1.294(6) . ?
C12A C13A 1.443(6) . ?
C13A C14A 1.423(6) . ?
C13A C18A 1.427(6) . ?
C14A O19A 1.341(5) . ?
C14A C15A 1.409(6) . ?
C15A C16A 1.398(7) . ?
C16A C17A 1.388(8) . ?
C17A C18A 1.383(7) . ?
C20A C21A 1.454(7) . ?
C21A C26A 1.418(6) . ?
C21A C22A 1.431(6) . ?
C22A O27A 1.337(5) . ?
C22A C23A 1.410(7) . ?
C23A C24A 1.397(7) . ?
C24A C25A 1.399(8) . ?
C25A C26A 1.378(7) . ?
Fe1B O19B 1.923(3) . ?
Fe1B O27B 1.934(3) . ?
Fe1B N2B 2.133(4) . ?
Fe1B N11B 2.138(4) . ?
Fe1B N5B 2.197(4) . ?
Fe1B N8B 2.236(4) . ?
N2B C12B 1.303(6) . ?
N2B C3B 1.472(7) . ?
C3B C4B 1.349(9) . ?
C4B N5B 1.466(8) . ?
N5B C6B 1.499(8) . ?
C6B C7B 1.515(9) . ?
C7B N8B 1.484(7) . ?
N8B C9B 1.503(7) . ?
C9B C10B 1.498(7) . ?
C10B N11B 1.496(6) . ?
N11B C20B 1.292(6) . ?
C12B C13B 1.447(7) . ?
C13B C14B 1.410(6) . ?
C13B C18B 1.420(6) . ?
C14B O19B 1.335(5) . ?
C14B C15B 1.414(7) . ?
C15B C16B 1.388(7) . ?
C16B C17B 1.388(8) . ?
C17B C18B 1.380(8) . ?
C20B C21B 1.456(7) . ?
C21B C26B 1.430(6) . ?
C21B C22B 1.435(6) . ?
C22B O27B 1.340(5) . ?
C22B C23B 1.413(7) . ?
C23B C24B 1.391(7) . ?
C24B C25B 1.394(8) . ?
C25B C26B 1.384(7) . ?
P29A F35A 1.554(11) . ?
P29A F30A 1.555(11) . ?
P29A F31A 1.618(10) . ?
P29A F34A 1.637(12) . ?
P29A F33A 1.639(11) . ?
P29A F32A 1.730(12) . ?
P29B F33B 1.602(14) . ?
P29B F32B 1.606(13) . ?
P29B F30B 1.614(12) . ?
P29B F35B 1.616(14) . ?
P29B F31B 1.626(12) . ?
P29B F34B 1.629(13) . ?
P29C F32C 1.538(11) . ?
P29C F34C 1.570(10) . ?
P29C F33C 1.608(11) . ?
P29C F31C 1.623(10) . ?
P29C F30C 1.665(10) . ?
P29C F35C 1.727(10) . ?
P36A F40A 1.570(10) . ?
P36A F42A 1.581(10) . ?
P36A F39A 1.583(10) . ?
P36A F38A 1.635(11) . ?
P36A F37A 1.646(10) . ?
P36A F41A 1.659(11) . ?
P36B F40B 1.566(11) . ?
P36B F37B 1.596(12) . ?
P36B F39B 1.597(9) . ?
P36B F42B 1.601(13) . ?
P36B F41B 1.627(11) . ?
P36B F38B 1.673(11) . ?
P36C F42C 1.553(9) . ?
P36C F38C 1.569(9) . ?
P36C F37C 1.579(11) . ?
P36C F41C 1.622(12) . ?
P36C F40C 1.642(12) . ?
P36C F39C 1.703(10) . ?
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 0.92 2.25 3.166(12) 176.5 .
N5A H5A F39A 0.92 2.50 3.131(12) 126.4 .
N5A H5A F38B 0.92 2.29 3.036(12) 138.5 .
N5A H5A F39B 0.92 2.31 3.166(9) 154.8 .
N5A H5A F38C 0.92 2.32 3.176(10) 155.3 .
N5A H5A F39C 0.92 2.45 3.241(11) 143.7 .
N5B H5B F31A 0.92 2.33 3.206(10) 159.2 .
N5B H5B F35A 0.92 2.44 3.224(10) 143.6 .
N5B H5B F31B 0.92 2.30 3.112(11) 147.6 .
N5B H5B F35B 0.92 2.40 3.165(18) 140.8 .
N5B H5B F31C 0.92 2.32 3.215(11) 162.9 .
N5B H5B F35C 0.92 2.37 3.117(12) 138.3 .
N8B H8B F34A 0.92 2.65 3.549(13) 165.5 4_576
N8B H8B F34B 0.92 2.30 3.192(16) 163.6 4_576
N8B H8B F34C 0.92 2.17 3.024(11) 154.4 4_576
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1A O19A C14A C13A 19.2(6) . . . . ?
Fe1A O19A C14A C15A -162.5(3) . . . . ?
Fe1A O27A C22A C21A 18.5(6) . . . . ?
Fe1A O27A C22A C23A -162.9(3) . . . . ?
Fe1B O19B C14B C13B -5.9(7) . . . . ?
Fe1B O19B C14B C15B 174.5(4) . . . . ?
Fe1B O27B C22B C21B -8.4(6) . . . . ?
Fe1B O27B C22B C23B 175.0(3) . . . . ?
