#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003995.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_7003995
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         'C22 H28 Fe N4 O2, F6 P'
_chemical_formula_sum            'C22 H28 F6 Fe N4 O2 P'
_chemical_formula_weight         581.30
_chemical_name_common
;
(1,8-Bis(5-methylsalicylaldiminato)-3,6-diazaoctane)iron(iii)
hexafluorophosphate
;
_chemical_name_systematic
;
[1,8-Bis(5-methylsalicylaldiminato)-3,6-diazaoctane]iron(iii)
hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.903(4)
_cell_angle_beta                 90.780(4)
_cell_angle_gamma                101.238(4)
_cell_formula_units_Z            4
_cell_length_a                   10.3752(9)
_cell_length_b                   13.3931(11)
_cell_length_c                   19.3373(17)
_cell_measurement_reflns_used    54204
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      1.66
_cell_volume                     2500.1(4)
_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    'XSEED (Barbour, 2003)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54204
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.196
_exptl_absorpt_correction_T_min  0.783
_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 purple'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0351
_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)+(0.0461P)²+2.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                10576
_reflns_number_total             12097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801892h.txt
_cod_data_source_block           rpfe7i
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7003995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.85970(2) 0.530478(18) 0.291005(13) 0.01739(6) Uani 1 1 d . . .
N2A N 0.84114(14) 0.37353(12) 0.30015(8) 0.0207(3) Uani 1 1 d . . .
C3A C 0.74388(18) 0.34418(15) 0.34987(10) 0.0265(4) Uani 1 1 d . . .
H3A H 0.7894 0.3529 0.3973 0.032 Uiso 1 1 calc R . .
H3B H 0.6976 0.2683 0.3286 0.032 Uiso 1 1 calc R . .
C4A C 0.64470(18) 0.41748(15) 0.36081(11) 0.0284(4) Uani 1 1 d . . .
H4A H 0.5827 0.3944 0.3168 0.034 Uiso 1 1 calc R . .
H4B H 0.5931 0.4116 0.4026 0.034 Uiso 1 1 calc R . .
N5A N 0.71400(15) 0.53147(12) 0.37482(8) 0.0243(3) Uani 1 1 d . . .
H5A H 0.6519 0.5687 0.3662 0.029 Uiso 1 1 calc R . .
C6A C 0.7755(2) 0.58816(17) 0.45043(10) 0.0326(4) Uani 1 1 d . . .
H6A H 0.7316 0.5523 0.4842 0.039 Uiso 1 1 calc R . .
H6B H 0.7632 0.6631 0.4660 0.039 Uiso 1 1 calc R . .
C7A C 0.9230(2) 0.58781(17) 0.45423(10) 0.0317(4) Uani 1 1 d . . .
H7A H 0.9661 0.6383 0.5014 0.038 Uiso 1 1 calc R . .
H7B H 0.9356 0.5151 0.4509 0.038 Uiso 1 1 calc R . .
N8A N 0.98376(15) 0.62037(12) 0.39303(8) 0.0237(3) Uani 1 1 d . . .
H8A H 1.0648 0.6001 0.3881 0.028 Uiso 1 1 calc R . .
C9A C 1.00851(18) 0.73868(15) 0.40570(10) 0.0264(4) Uani 1 1 d . . .
H9A H 1.0928 0.7744 0.4355 0.032 Uiso 1 1 calc R . .
H9B H 0.9368 0.7690 0.4321 0.032 Uiso 1 1 calc R . .
C10A C 1.01424(17) 0.75696(14) 0.33149(10) 0.0245(4) Uani 1 1 d . . .
H10A H 1.0175 0.8335 0.3372 0.029 Uiso 1 1 calc R . .
H10B H 1.0939 0.7368 0.3082 0.029 Uiso 1 1 calc R . .
N11A N 0.89406(14) 0.68906(11) 0.28639(8) 0.0195(3) Uani 1 1 d . . .
C12A C 0.89528(17) 0.29812(14) 0.25992(9) 0.0217(3) Uani 1 1 d . . .
H12A H 0.8649 0.2277 0.2624 0.026 Uiso 1 1 calc R . .
C13A C 0.99818(16) 0.31243(13) 0.21161(9) 0.0196(3) Uani 1 1 d . . .
C14A C 1.05610(16) 0.41495(13) 0.20529(9) 0.0196(3) Uani 1 1 d . . .
C15A C 1.16413(17) 0.42003(14) 0.16159(10) 0.0236(3) Uani 1 1 d . . .
H15A H 1.2091 0.4878 0.1593 0.028 Uiso 1 1 calc R . .
C16A C 1.20575(18) 0.32759(14) 0.12185(10) 0.0240(3) Uani 1 1 d . . .
H16A H 1.2770 0.3338 0.0920 0.029 Uiso 1 1 calc R . .
C17A C 1.14515(18) 0.22502(14) 0.12460(10) 0.0233(3) Uani 1 1 d . . .
C18A C 1.04393(18) 0.22004(14) 0.17056(10) 0.0226(3) Uani 1 1 d . . .
H18A H 1.0037 0.1523 0.1747 0.027 Uiso 1 1 calc R . .
O19A O 1.01235(13) 0.50321(10) 0.23792(7) 0.0238(3) Uani 1 1 d . . .
C20A C 0.83094(16) 0.72715(13) 0.24556(9) 0.0198(3) Uani 1 1 d . . .
H20A H 0.8635 0.7992 0.2471 0.024 Uiso 1 1 calc R . .
C21A C 0.71338(16) 0.66711(13) 0.19740(9) 0.0187(3) Uani 1 1 d . . .
C22A C 0.65943(17) 0.55672(13) 0.18745(9) 0.0207(3) Uani 1 1 d . . .
C23A C 0.54437(19) 0.50806(15) 0.13956(11) 0.0285(4) Uani 1 1 d . . .
H23A H 0.5040 0.4355 0.1334 0.034 Uiso 1 1 calc R . .
C24A C 0.48901(18) 0.56404(16) 0.10136(11) 0.0285(4) Uani 1 1 d . . .
H24A H 0.4124 0.5283 0.0692 0.034 Uiso 1 1 calc R . .
C25A C 0.54336(18) 0.67229(15) 0.10895(10) 0.0254(4) Uani 1 1 d . . .
C26A C 0.65394(17) 0.72156(14) 0.15748(9) 0.0221(3) Uani 1 1 d . . .
H26A H 0.6915 0.7948 0.1643 0.027 Uiso 1 1 calc R . .
O27A O 0.71289(13) 0.49830(10) 0.21975(7) 0.0262(3) Uani 1 1 d . . .
C28A C 1.1886(2) 0.12442(15) 0.07845(11) 0.0312(4) Uani 1 1 d . . .
H28A H 1.1999 0.0796 0.1088 0.047 Uiso 1 1 calc R . .
H28B H 1.2725 0.1450 0.0586 0.047 Uiso 1 1 calc R . .
H28C H 1.1215 0.0840 0.0383 0.047 Uiso 1 1 calc R . .
C29A C 0.4832(2) 0.73141(18) 0.06538(12) 0.0380(5) Uani 1 1 d . . .
H29A H 0.4778 0.8029 0.0974 0.057 Uiso 1 1 calc R . .
H29B H 0.3945 0.6909 0.0449 0.057 Uiso 1 1 calc R . .
H29C H 0.5384 0.7385 0.0258 0.057 Uiso 1 1 calc R . .
Fe1B Fe 0.36399(2) 1.015388(19) 0.266340(13) 0.01879(6) Uani 1 1 d . . .
N2B N 0.34812(14) 0.84880(12) 0.25187(8) 0.0216(3) Uani 1 1 d . . .
C3B C 0.46093(18) 0.82858(15) 0.28941(10) 0.0264(4) Uani 1 1 d . . .
H3C H 0.5417 0.8404 0.2639 0.032 Uiso 1 1 calc R . .
H3D H 0.4427 0.7537 0.2905 0.032 Uiso 1 1 calc R . .
C4B C 0.47837(19) 0.90681(16) 0.36644(10) 0.0289(4) Uani 1 1 d . . .
H4C H 0.4016 0.8893 0.3936 0.035 Uiso 1 1 calc R . .
H4D H 0.5586 0.9021 0.3925 0.035 Uiso 1 1 calc R . .
N5B N 0.49029(15) 1.01728(13) 0.36143(8) 0.0261(3) Uani 1 1 d . . .
H5B H 0.5773 1.0408 0.3531 0.031 Uiso 1 1 calc R . .
C6B C 0.4627(2) 1.09452(19) 0.43048(11) 0.0364(5) Uani 1 1 d . . .
H6C H 0.5057 1.1686 0.4333 0.044 Uiso 1 1 calc R . .
H6D H 0.4979 1.0784 0.4728 0.044 Uiso 1 1 calc R . .
C7B C 0.3134(2) 1.0843(2) 0.43174(11) 0.0371(5) Uani 1 1 d . . .
H7C H 0.2712 1.0128 0.4344 0.045 Uiso 1 1 calc R . .
H7D H 0.2925 1.1396 0.4749 0.045 Uiso 1 1 calc R . .
N8B N 0.26312(15) 1.09902(13) 0.36355(8) 0.0270(3) Uani 1 1 d . . .
H8B H 0.1737 1.0679 0.3554 0.032 Uiso 1 1 calc R . .
C9B C 0.2779(2) 1.21515(16) 0.37125(11) 0.0323(4) Uani 1 1 d . . .
H9C H 0.3612 1.2567 0.4004 0.039 Uiso 1 1 calc R . .
H9D H 0.2038 1.2429 0.3966 0.039 Uiso 1 1 calc R . .
C10B C 0.27911(19) 1.22742(16) 0.29580(11) 0.0304(4) Uani 1 1 d . . .
H10C H 0.1915 1.1948 0.2689 0.036 Uiso 1 1 calc R . .
H10D H 0.3006 1.3043 0.2995 0.036 Uiso 1 1 calc R . .
N11B N 0.38072(14) 1.17203(12) 0.25736(8) 0.0223(3) Uani 1 1 d . . .
C12B C 0.26297(17) 0.76838(14) 0.21019(9) 0.0222(3) Uani 1 1 d . . .
H12B H 0.2743 0.6985 0.2071 0.027 Uiso 1 1 calc R . .
C13B C 0.15091(17) 0.77640(13) 0.16761(9) 0.0204(3) Uani 1 1 d . . .
C14B C 0.12492(17) 0.87746(13) 0.16785(9) 0.0206(3) Uani 1 1 d . . .
C15B C 0.01254(18) 0.87549(14) 0.12398(10) 0.0244(3) Uani 1 1 d . . .
H15B H -0.0086 0.9412 0.1236 0.029 Uiso 1 1 calc R . .
C16B C -0.06673(18) 0.77901(15) 0.08164(10) 0.0244(3) Uani 1 1 d . . .
H16B H -0.1394 0.7805 0.0519 0.029 Uiso 1 1 calc R . .
C17B C -0.04237(17) 0.67856(14) 0.08156(9) 0.0232(3) Uani 1 1 d . . .
C18B C 0.06562(18) 0.67965(14) 0.12492(10) 0.0236(3) Uani 1 1 d . . .
H18B H 0.0833 0.6132 0.1262 0.028 Uiso 1 1 calc R . .
O19B O 0.19961(12) 0.97085(10) 0.20649(7) 0.0250(3) Uani 1 1 d . . .
C20B C 0.45298(17) 1.21447(14) 0.21556(10) 0.0230(3) Uani 1 1 d . . .
H20B H 0.4401 1.2816 0.2131 0.028 Uiso 1 1 calc R . .
C21B C 0.55217(17) 1.16799(13) 0.17213(9) 0.0208(3) Uani 1 1 d . . .
C22B C 0.57689(17) 1.06569(13) 0.16946(9) 0.0217(3) Uani 1 1 d . . .
C23B C 0.67676(19) 1.02821(15) 0.12547(11) 0.0294(4) Uani 1 1 d . . .
H23B H 0.6964 0.9609 0.1232 0.035 Uiso 1 1 calc R . .
C24B C 0.74633(19) 1.08852(15) 0.08566(11) 0.0293(4) Uani 1 1 d . . .
H24B H 0.8113 1.0604 0.0560 0.035 Uiso 1 1 calc R . .
C25B C 0.72377(18) 1.18993(15) 0.08784(10) 0.0251(4) Uani 1 1 d . . .
C26B C 0.62746(18) 1.22806(14) 0.13153(10) 0.0244(3) Uani 1 1 d . . .
H26B H 0.6112 1.2966 0.1345 0.029 Uiso 1 1 calc R . .
O27B O 0.51068(13) 1.00533(10) 0.20579(7) 0.0267(3) Uani 1 1 d . . .
C28B C -0.1331(2) 0.57443(15) 0.03647(11) 0.0309(4) Uani 1 1 d . . .
H28D H -0.1147 0.5590 -0.0149 0.046 Uiso 1 1 calc R . .
H28E H -0.2250 0.5814 0.0416 0.046 Uiso 1 1 calc R . .
H28F H -0.1181 0.5157 0.0536 0.046 Uiso 1 1 calc R . .
C29B C 0.8045(2) 1.25555(18) 0.04555(11) 0.0331(4) Uani 1 1 d . . .
H29D H 0.7805 1.3258 0.0570 0.050 Uiso 1 1 calc R . .
H29E H 0.7864 1.2177 -0.0068 0.050 Uiso 1 1 calc R . .
H29F H 0.8985 1.2654 0.0592 0.050 Uiso 1 1 calc R . .
P30 P 0.36005(5) 0.60053(4) 0.40429(3) 0.02823(11) Uani 1 1 d . A 3
F31 F 0.43260(15) 0.53828(17) 0.44590(10) 0.0699(5) Uani 1 1 d . A 3
F32 F 0.49259(15) 0.69008(14) 0.41592(11) 0.0666(5) Uani 1 1 d . A 3
F33 F 0.28616(14) 0.66116(15) 0.36158(10) 0.0632(5) Uani 1 1 d . A 3
F34 F 0.22731(15) 0.50985(14) 0.39117(12) 0.0676(5) Uani 1 1 d . A 3
F35 F 0.41200(18) 0.53578(16) 0.32948(9) 0.0681(5) Uani 1 1 d . A 3
F36 F 0.30792(19) 0.66339(17) 0.47860(10) 0.0764(6) Uani 1 1 d . A 3
P37 P -0.12343(5) 1.06076(4) 0.37801(3) 0.03209(12) Uani 1 1 d . B 3
F38 F -0.01389(15) 1.05319(17) 0.43393(10) 0.0707(5) Uani 1 1 d . B 3
F39 F -0.03195(14) 1.02266(15) 0.31273(8) 0.0646(5) Uani 1 1 d . B 3
F40 F -0.23130(14) 1.07232(17) 0.32179(10) 0.0681(5) Uani 1 1 d . B 3
F41 F -0.21678(14) 1.09506(14) 0.44306(8) 0.0594(4) Uani 1 1 d . B 3
F42 F -0.05212(17) 1.18255(13) 0.39227(12) 0.0758(6) Uani 1 1 d . B 3
F43 F -0.19638(17) 0.93907(12) 0.36362(12) 0.0735(6) Uani 1 1 d . B 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'
F F 0.0171 0.0103 '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'
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
O27A Fe1A O19A 107.12(6) . . ?
O27A Fe1A N11A 86.94(5) . . ?
O19A Fe1A N11A 91.16(5) . . ?
O27A Fe1A N2A 97.69(5) . . ?
O19A Fe1A N2A 86.30(5) . . ?
N11A Fe1A N2A 175.21(6) . . ?
O27A Fe1A N8A 156.21(6) . . ?
O19A Fe1A N8A 91.74(6) . . ?
N11A Fe1A N8A 78.12(6) . . ?
N2A Fe1A N8A 97.88(6) . . ?
O27A Fe1A N5A 87.79(6) . . ?
O19A Fe1A N5A 159.79(6) . . ?
N11A Fe1A N5A 103.47(6) . . ?
N2A Fe1A N5A 78.06(5) . . ?
N8A Fe1A N5A 77.99(6) . . ?
C12A N2A C3A 117.37(15) . . ?
C12A N2A Fe1A 125.66(12) . . ?
C3A N2A Fe1A 116.43(11) . . ?
N2A C3A C4A 108.55(14) . . ?
N5A C4A C3A 110.64(15) . . ?
C6A N5A C4A 115.28(15) . . ?
C6A N5A Fe1A 112.42(11) . . ?
C4A N5A Fe1A 106.59(10) . . ?
N5A C6A C7A 110.72(15) . . ?
N8A C7A C6A 109.43(15) . . ?
C7A N8A C9A 113.59(14) . . ?
C7A N8A Fe1A 109.16(11) . . ?
C9A N8A Fe1A 111.34(11) . . ?
N8A C9A C10A 108.00(14) . . ?
N11A C10A C9A 107.14(14) . . ?
C20A N11A C10A 119.57(15) . . ?
C20A N11A Fe1A 128.10(12) . . ?
C10A N11A Fe1A 112.03(11) . . ?
N2A C12A C13A 125.51(16) . . ?
C18A C13A C14A 119.55(15) . . ?
C18A C13A C12A 117.72(15) . . ?
C14A C13A C12A 122.72(15) . . ?
O19A C14A C15A 119.83(15) . . ?
O19A C14A C13A 122.82(15) . . ?
C15A C14A C13A 117.35(15) . . ?
C16A C15A C14A 121.28(16) . . ?
C15A C16A C17A 121.94(16) . . ?
C18A C17A C16A 117.11(15) . . ?
C18A C17A C28A 121.77(16) . . ?
C16A C17A C28A 121.12(16) . . ?
C17A C18A C13A 122.57(16) . . ?
C14A O19A Fe1A 133.71(11) . . ?
N11A C20A C21A 124.58(15) . . ?
C26A C21A C22A 119.50(15) . . ?
C26A C21A C20A 117.57(15) . . ?
C22A C21A C20A 122.90(15) . . ?
O27A C22A C23A 119.34(15) . . ?
O27A C22A C21A 123.38(15) . . ?
C23A C22A C21A 117.27(15) . . ?
C24A C23A C22A 121.51(17) . . ?
C23A C24A C25A 121.90(17) . . ?
C26A C25A C24A 116.95(16) . . ?
C26A C25A C29A 121.94(17) . . ?
C24A C25A C29A 121.11(17) . . ?
C25A C26A C21A 122.81(16) . . ?
C22A O27A Fe1A 133.85(11) . . ?
O19B Fe1B O27B 110.28(6) . . ?
O19B Fe1B N11B 88.83(5) . . ?
O27B Fe1B N11B 85.53(5) . . ?
O19B Fe1B N2B 85.53(5) . . ?
O27B Fe1B N2B 86.89(5) . . ?
N11B Fe1B N2B 168.36(6) . . ?
O19B Fe1B N5B 151.95(6) . . ?
O27B Fe1B N5B 90.89(6) . . ?
N11B Fe1B N5B 111.70(6) . . ?
N2B Fe1B N5B 77.20(6) . . ?
O19B Fe1B N8B 90.50(6) . . ?
O27B Fe1B N8B 152.70(6) . . ?
N11B Fe1B N8B 77.13(6) . . ?
N2B Fe1B N8B 113.04(6) . . ?
N5B Fe1B N8B 76.50(6) . . ?
C12B N2B C3B 119.24(15) . . ?
C12B N2B Fe1B 128.23(12) . . ?
C3B N2B Fe1B 112.11(11) . . ?
N2B C3B C4B 106.65(15) . . ?
N5B C4B C3B 108.03(15) . . ?
C6B N5B C4B 112.34(15) . . ?
C6B N5B Fe1B 111.76(12) . . ?
C4B N5B Fe1B 110.96(11) . . ?
N5B C6B C7B 108.35(16) . . ?
N8B C7B C6B 108.12(16) . . ?
C9B N8B C7B 111.22(16) . . ?
C9B N8B Fe1B 110.73(11) . . ?
C7B N8B Fe1B 111.26(12) . . ?
N8B C9B C10B 108.65(15) . . ?
N11B C10B C9B 107.30(15) . . ?
C20B N11B C10B 118.87(15) . . ?
C20B N11B Fe1B 127.89(12) . . ?
C10B N11B Fe1B 112.41(12) . . ?
N2B C12B C13B 125.12(16) . . ?
C18B C13B C14B 119.86(16) . . ?
C18B C13B C12B 117.99(15) . . ?
C14B C13B C12B 122.14(15) . . ?
O19B C14B C15B 119.52(15) . . ?
O19B C14B C13B 123.27(15) . . ?
C15B C14B C13B 117.22(15) . . ?
C16B C15B C14B 121.14(16) . . ?
C15B C16B C17B 122.00(17) . . ?
C18B C17B C16B 117.28(16) . . ?
C18B C17B C28B 121.87(17) . . ?
C16B C17B C28B 120.85(17) . . ?
C17B C18B C13B 122.47(16) . . ?
C14B O19B Fe1B 135.20(11) . . ?
N11B C20B C21B 125.37(16) . . ?
C26B C21B C22B 119.66(15) . . ?
C26B C21B C20B 118.06(15) . . ?
C22B C21B C20B 122.28(15) . . ?
O27B C22B C23B 119.51(15) . . ?
O27B C22B C21B 122.97(15) . . ?
C23B C22B C21B 117.52(16) . . ?
C24B C23B C22B 120.98(17) . . ?
C23B C24B C25B 122.32(17) . . ?
C26B C25B C24B 117.17(16) . . ?
C26B C25B C29B 121.72(17) . . ?
C24B C25B C29B 121.09(17) . . ?
C25B C26B C21B 122.32(16) . . ?
C22B O27B Fe1B 135.28(11) . . ?
F36 P30 F31 90.29(10) . . ?
F36 P30 F32 92.78(11) . . ?
F31 P30 F32 89.84(10) . . ?
F36 P30 F33 90.30(10) . . ?
F31 P30 F33 179.07(12) . . ?
F32 P30 F33 90.85(9) . . ?
F36 P30 F35 179.32(12) . . ?
F31 P30 F35 89.28(10) . . ?
F32 P30 F35 87.74(11) . . ?
F33 P30 F35 90.13(10) . . ?
F36 P30 F34 88.13(11) . . ?
F31 P30 F34 90.46(10) . . ?
F32 P30 F34 179.03(12) . . ?
F33 P30 F34 88.83(9) . . ?
F35 P30 F34 91.34(11) . . ?
F42 P37 F43 179.38(11) . . ?
F42 P37 F38 88.23(11) . . ?
F43 P37 F38 92.28(12) . . ?
F42 P37 F39 90.47(10) . . ?
F43 P37 F39 89.88(10) . . ?
F38 P37 F39 89.26(9) . . ?
F42 P37 F41 91.29(10) . . ?
F43 P37 F41 88.36(9) . . ?
F38 P37 F41 90.59(9) . . ?
F39 P37 F41 178.23(10) . . ?
F42 P37 F40 89.88(11) . . ?
F43 P37 F40 89.61(11) . . ?
F38 P37 F40 178.10(11) . . ?
F39 P37 F40 90.55(9) . . ?
F41 P37 F40 89.66(9) . . ?
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 1.9304(13) . ?
Fe1A O19A 1.9325(12) . ?
Fe1A N11A 2.1138(14) . ?
Fe1A N2A 2.1351(14) . ?
Fe1A N8A 2.2057(15) . ?
Fe1A N5A 2.2301(15) . ?
N2A C12A 1.300(2) . ?
N2A C3A 1.484(2) . ?
C3A C4A 1.529(2) . ?
C4A N5A 1.495(2) . ?
N5A C6A 1.492(3) . ?
C6A C7A 1.532(3) . ?
C7A N8A 1.489(2) . ?
N8A C9A 1.496(2) . ?
C9A C10A 1.528(3) . ?
C10A N11A 1.478(2) . ?
N11A C20A 1.295(2) . ?
C12A C13A 1.451(2) . ?
C13A C18A 1.422(2) . ?
C13A C14A 1.430(2) . ?
C14A O19A 1.3266(19) . ?
C14A C15A 1.416(2) . ?
C15A C16A 1.394(2) . ?
C16A C17A 1.412(3) . ?
C17A C18A 1.390(2) . ?
C17A C28A 1.524(2) . ?
C20A C21A 1.459(2) . ?
C21A C26A 1.420(2) . ?
C21A C22A 1.427(2) . ?
C22A O27A 1.330(2) . ?
C22A C23A 1.415(2) . ?
C23A C24A 1.391(3) . ?
C24A C25A 1.411(3) . ?
C25A C26A 1.388(3) . ?
C25A C29A 1.522(2) . ?
Fe1B O19B 1.9311(13) . ?
Fe1B O27B 1.9331(13) . ?
Fe1B N11B 2.1318(15) . ?
Fe1B N2B 2.1342(15) . ?
Fe1B N5B 2.2342(15) . ?
Fe1B N8B 2.2582(15) . ?
N2B C12B 1.291(2) . ?
N2B C3B 1.480(2) . ?
C3B C4B 1.519(3) . ?
C4B N5B 1.494(3) . ?
N5B C6B 1.487(3) . ?
C6B C7B 1.529(3) . ?
C7B N8B 1.494(3) . ?
N8B C9B 1.493(3) . ?
C9B C10B 1.517(3) . ?
C10B N11B 1.484(2) . ?
N11B C20B 1.293(2) . ?
C12B C13B 1.455(2) . ?
C13B C18B 1.421(2) . ?
C13B C14B 1.429(2) . ?
C14B O19B 1.325(2) . ?
C14B C15B 1.424(2) . ?
C15B C16B 1.390(3) . ?
C16B C17B 1.416(3) . ?
C17B C18B 1.385(3) . ?
C17B C28B 1.520(2) . ?
C20B C21B 1.450(2) . ?
C21B C26B 1.426(2) . ?
C21B C22B 1.428(2) . ?
C22B O27B 1.328(2) . ?
C22B C23B 1.419(2) . ?
C23B C24B 1.391(3) . ?
C24B C25B 1.411(3) . ?
C25B C26B 1.389(3) . ?
C25B C29B 1.522(2) . ?
P30 F36 1.5878(17) . ?
P30 F31 1.5969(14) . ?
P30 F32 1.6009(16) . ?
P30 F33 1.6021(14) . ?
P30 F35 1.6022(16) . ?
P30 F34 1.6078(16) . ?
P37 F42 1.5911(17) . ?
P37 F43 1.5941(17) . ?
P37 F38 1.5970(16) . ?
P37 F39 1.6062(15) . ?
P37 F41 1.6071(15) . ?
P37 F40 1.6113(16) . ?
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 F32 0.93 2.54 3.367(2) 148.9 .
N5A H5A F35 0.93 2.50 3.258(2) 139.4 .
N8A H8A F33 0.93 2.40 3.178(2) 141.1 1_655
N8A H8A F34 0.93 2.27 3.163(2) 161.3 1_655
N5B H5B F40 0.93 2.09 3.009(2) 171.6 1_655
N5B H5B F41 0.93 2.58 3.231(2) 127.8 1_655
N8B H8B F38 0.93 2.50 3.228(2) 135.4 .
N8B H8B F39 0.93 2.18 3.076(2) 162.3 .
