#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342122.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_4342122
loop_
_publ_author_name
'Santoro, Amedeo'
'Kershaw Cook, Laurence J.'
'Kulmaczewski, Rafal'
'Barrett, Simon A.'
'Cespedes, Oscar'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Iron(II) Complexes of Tridentate Indazolylpyridine Ligands: Enhanced
 Spin-Crossover Hysteresis and Ligand-Based Fluorescence.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              682
_journal_page_last               693
_journal_paper_doi               10.1021/ic502726q
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C38 H26 Fe N10, 2[B F4], C H Cl3'
_chemical_formula_sum            'C39 H27 B2 Cl3 F8 Fe N10'
_chemical_formula_weight         971.53
_chemical_name_systematic
; 
Bis[2,6-di(indazol-2-yl)pyridine]iron(II) ditetrafluoroborate
chloroform (1/0.8) 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                 110.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   26.721(5)
_cell_length_b                   25.458(5)
_cell_length_c                   18.792(4)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      3.02
_cell_volume                     11961(5)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_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 5.3095
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25606
_diffrn_reflns_theta_full        26.23
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11423
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0898
_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)+(0.1546P)²+45.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                7840
_reflns_number_total             11423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502726q_si_003.cif
_cod_data_source_block           as156new
_cod_depositor_comments
'Adding full bibliography for 4342113--4342126.cif.'
_cod_original_cell_volume        11961(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342122
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
Fe1A Fe 0.83317(2) 0.59655(3) 0.42486(4) 0.0332(2) Uani 1 1 d . . .
N2A N 0.84272(15) 0.58996(15) 0.5417(3) 0.0329(9) Uani 1 1 d . . .
C3A C 0.87644(18) 0.5550(2) 0.5871(3) 0.0337(11) Uani 1 1 d . . .
C4A C 0.8848(2) 0.5491(2) 0.6626(3) 0.0420(12) Uani 1 1 d . . .
H4A H 0.9088 0.5233 0.6924 0.050 Uiso 1 1 calc R . .
C5A C 0.8568(2) 0.5822(3) 0.6944(4) 0.0487(14) Uani 1 1 d . . .
H5A H 0.8621 0.5799 0.7470 0.058 Uiso 1 1 calc R . .
C6A C 0.8212(2) 0.6185(2) 0.6488(3) 0.0442(13) Uani 1 1 d . . .
H6A H 0.8017 0.6414 0.6692 0.053 Uiso 1 1 calc R . .
C7A C 0.81486(19) 0.62029(19) 0.5733(3) 0.0347(11) Uani 1 1 d . . .
N8A N 0.90079(15) 0.52357(15) 0.5462(2) 0.0303(8) Uani 1 1 d . . .
N9A N 0.89219(14) 0.53590(15) 0.4722(2) 0.0292(8) Uani 1 1 d . . .
C10A C 0.91921(17) 0.49855(18) 0.4491(3) 0.0329(11) Uani 1 1 d . . .
C11A C 0.92535(19) 0.4932(2) 0.3780(3) 0.0361(11) Uani 1 1 d . . .
H11A H 0.9093 0.5173 0.3377 0.043 Uiso 1 1 calc R . .
C12A C 0.9556(2) 0.4517(2) 0.3696(3) 0.0405(12) Uani 1 1 d . . .
H12A H 0.9612 0.4474 0.3227 0.049 Uiso 1 1 calc R . .
C13A C 0.9790(2) 0.4149(2) 0.4294(4) 0.0420(13) Uani 1 1 d . . .
H13A H 0.9988 0.3861 0.4207 0.050 Uiso 1 1 calc R . .
C14A C 0.9738(2) 0.4197(2) 0.4979(4) 0.0442(13) Uani 1 1 d . . .
H14A H 0.9901 0.3952 0.5374 0.053 Uiso 1 1 calc R . .
C15A C 0.94362(19) 0.46217(18) 0.5090(3) 0.0332(10) Uani 1 1 d . . .
C16A C 0.93087(19) 0.4797(2) 0.5702(3) 0.0375(11) Uani 1 1 d . . .
H16A H 0.9411 0.4641 0.6192 0.045 Uiso 1 1 calc R . .
N17A N 0.77828(15) 0.65253(16) 0.5190(3) 0.0343(9) Uani 1 1 d . . .
N18A N 0.78173(16) 0.65668(16) 0.4483(3) 0.0347(9) Uani 1 1 d . . .
C19A C 0.7400(2) 0.68705(19) 0.4090(3) 0.0393(12) Uani 1 1 d . . .
C20A C 0.7246(2) 0.7031(2) 0.3327(4) 0.0447(13) Uani 1 1 d . . .
H20A H 0.7450 0.6940 0.3021 0.054 Uiso 1 1 calc R . .
C21A C 0.6782(2) 0.7329(2) 0.3040(4) 0.0542(16) Uani 1 1 d . . .
H21A H 0.6670 0.7449 0.2529 0.065 Uiso 1 1 calc R . .
C22A C 0.6474(2) 0.7456(2) 0.3489(5) 0.0583(18) Uani 1 1 d . . .
H22A H 0.6155 0.7654 0.3266 0.070 Uiso 1 1 calc R . .
C23A C 0.6618(2) 0.7306(2) 0.4237(4) 0.0521(16) Uani 1 1 d . . .
H23A H 0.6409 0.7398 0.4534 0.063 Uiso 1 1 calc R . .
C24A C 0.70931(19) 0.70072(19) 0.4544(4) 0.0406(13) Uani 1 1 d . . .
C25A C 0.7356(2) 0.6779(2) 0.5250(4) 0.0417(13) Uani 1 1 d . . .
H25A H 0.7256 0.6797 0.5687 0.050 Uiso 1 1 calc R . .
N26A N 0.82362(15) 0.58695(15) 0.3092(3) 0.0303(9) Uani 1 1 d . . .
C27A C 0.85288(18) 0.61484(19) 0.2770(3) 0.0340(11) Uani 1 1 d . . .
C28A C 0.8481(2) 0.6092(2) 0.2022(3) 0.0398(12) Uani 1 1 d . . .
H28A H 0.8687 0.6300 0.1809 0.048 Uiso 1 1 calc R . .
C29A C 0.8121(2) 0.5722(2) 0.1587(3) 0.0458(13) Uani 1 1 d . . .
H29A H 0.8078 0.5676 0.1067 0.055 Uiso 1 1 calc R . .
C30A C 0.7824(2) 0.5418(2) 0.1911(3) 0.0402(12) Uani 1 1 d . . .
H30A H 0.7580 0.5158 0.1625 0.048 Uiso 1 1 calc R . .
C31A C 0.79002(17) 0.55118(19) 0.2667(3) 0.0309(10) Uani 1 1 d . . .
N32A N 0.88892(15) 0.64879(15) 0.3296(3) 0.0333(9) Uani 1 1 d . . .
N33A N 0.88598(15) 0.65296(15) 0.4001(3) 0.0319(9) Uani 1 1 d . . .
C34A C 0.92766(19) 0.68480(18) 0.4382(3) 0.0348(11) Uani 1 1 d . . .
C35A C 0.9444(2) 0.7014(2) 0.5141(4) 0.0453(13) Uani 1 1 d . . .
H35A H 0.9252 0.6919 0.5462 0.054 Uiso 1 1 calc R . .
C36A C 0.9901(2) 0.7322(2) 0.5405(4) 0.0526(15) Uani 1 1 d . . .
H36A H 1.0022 0.7443 0.5916 0.063 Uiso 1 1 calc R . .
C37A C 1.0190(2) 0.7458(2) 0.4932(4) 0.0543(16) Uani 1 1 d . . .
H37A H 1.0505 0.7664 0.5137 0.065 Uiso 1 1 calc R . .
C38A C 1.0035(2) 0.7304(2) 0.4194(4) 0.0528(16) Uani 1 1 d . . .
H38A H 1.0233 0.7401 0.3883 0.063 Uiso 1 1 calc R . .
C39A C 0.95657(19) 0.69927(19) 0.3903(4) 0.0396(12) Uani 1 1 d . . .
C40A C 0.93007(19) 0.67557(19) 0.3212(3) 0.0378(12) Uani 1 1 d . . .
H40A H 0.9390 0.6777 0.2766 0.045 Uiso 1 1 calc R . .
N41A N 0.76370(14) 0.52307(15) 0.3079(2) 0.0287(8) Uani 1 1 d . . .
N42A N 0.77155(14) 0.53847(15) 0.3806(2) 0.0300(9) Uani 1 1 d . . .
C43A C 0.74303(17) 0.50401(18) 0.4057(3) 0.0308(10) Uani 1 1 d . . .
C44A C 0.73574(19) 0.5022(2) 0.4768(3) 0.0369(11) Uani 1 1 d . . .
H44A H 0.7514 0.5277 0.5152 0.044 Uiso 1 1 calc R . .
C45A C 0.70514(19) 0.4622(2) 0.4872(3) 0.0397(12) Uani 1 1 d . . .
H45A H 0.6997 0.4601 0.5344 0.048 Uiso 1 1 calc R . .
C46A C 0.6812(2) 0.4238(2) 0.4315(3) 0.0412(13) Uani 1 1 d . . .
H46A H 0.6611 0.3964 0.4428 0.049 Uiso 1 1 calc R . .
C47A C 0.68625(19) 0.42529(19) 0.3615(3) 0.0361(11) Uani 1 1 d . . .
H47A H 0.6695 0.3998 0.3236 0.043 Uiso 1 1 calc R . .
C48A C 0.71757(18) 0.46645(18) 0.3477(3) 0.0324(10) Uani 1 1 d . . .
C49A C 0.73202(18) 0.48036(19) 0.2860(3) 0.0341(11) Uani 1 1 d . . .
H49A H 0.7217 0.4632 0.2381 0.041 Uiso 1 1 calc R . .
Fe1B Fe 0.5000 0.41072(4) 0.2500 0.0280(2) Uani 1 2 d S . .
N2B N 0.50489(13) 0.41285(13) 0.3535(2) 0.0243(8) Uani 1 1 d . . .
C3B C 0.53750(17) 0.44729(17) 0.4022(3) 0.0294(10) Uani 1 1 d . . .
C4B C 0.54406(19) 0.4502(2) 0.4792(3) 0.0346(10) Uani 1 1 d . . .
H4B H 0.5676 0.4748 0.5126 0.042 Uiso 1 1 calc R . .
C5B C 0.5136(2) 0.4143(2) 0.5042(3) 0.0406(12) Uani 1 1 d . . .
H5B H 0.5171 0.4137 0.5563 0.049 Uiso 1 1 calc R . .
C6B C 0.4784(2) 0.3798(2) 0.4533(3) 0.0394(12) Uani 1 1 d . . .
H6B H 0.4571 0.3564 0.4699 0.047 Uiso 1 1 calc R . .
C7B C 0.47499(17) 0.38007(17) 0.3788(3) 0.0292(10) Uani 1 1 d . . .
N8B N 0.56288(14) 0.47981(14) 0.3651(2) 0.0255(8) Uani 1 1 d . . .
N9B N 0.55462(13) 0.46724(14) 0.2898(2) 0.0241(8) Uani 1 1 d . . .
C10B C 0.58216(16) 0.50444(17) 0.2682(3) 0.0267(9) Uani 1 1 d . . .
C11B C 0.58888(18) 0.50976(18) 0.1967(3) 0.0308(10) Uani 1 1 d . . .
H11B H 0.5728 0.4860 0.1560 0.037 Uiso 1 1 calc R . .
C12B C 0.61980(19) 0.5510(2) 0.1898(3) 0.0357(11) Uani 1 1 d . . .
H12B H 0.6257 0.5554 0.1432 0.043 Uiso 1 1 calc R . .
C13B C 0.6436(2) 0.58788(19) 0.2501(3) 0.0381(12) Uani 1 1 d . . .
H13B H 0.6640 0.6163 0.2419 0.046 Uiso 1 1 calc R . .
C14B C 0.63759(19) 0.58305(19) 0.3183(3) 0.0339(10) Uani 1 1 d . . .
H14B H 0.6536 0.6075 0.3581 0.041 Uiso 1 1 calc R . .
C15B C 0.60672(17) 0.54045(18) 0.3287(3) 0.0300(10) Uani 1 1 d . . .
C16B C 0.59306(17) 0.52297(18) 0.3895(3) 0.0303(10) Uani 1 1 d . . .
H16B H 0.6031 0.5384 0.4386 0.036 Uiso 1 1 calc R . .
N17B N 0.44212(14) 0.34899(15) 0.3188(3) 0.0320(9) Uani 1 1 d . . .
N18B N 0.44697(15) 0.35583(16) 0.2488(3) 0.0327(9) Uani 1 1 d . . .
C19B C 0.41109(18) 0.32207(18) 0.2019(3) 0.0364(12) Uani 1 1 d . . .
C20B C 0.4005(2) 0.3123(2) 0.1237(4) 0.0446(13) Uani 1 1 d . . .
H20B H 0.4194 0.3300 0.0964 0.053 Uiso 1 1 calc R . .
C21B C 0.3617(2) 0.2763(2) 0.0896(4) 0.0490(14) Uani 1 1 d . . .
H21B H 0.3535 0.2689 0.0372 0.059 Uiso 1 1 calc R . .
C22B C 0.3333(2) 0.2497(2) 0.1294(4) 0.0540(17) Uani 1 1 d . . .
H22B H 0.3068 0.2248 0.1027 0.065 Uiso 1 1 calc R . .
C23B C 0.3423(2) 0.2581(2) 0.2038(4) 0.0485(15) Uani 1 1 d . . .
H23B H 0.3224 0.2402 0.2294 0.058 Uiso 1 1 calc R . .
C24B C 0.38288(19) 0.29492(19) 0.2425(4) 0.0428(13) Uani 1 1 d . . .
C25B C 0.40437(19) 0.3136(2) 0.3177(4) 0.0414(13) Uani 1 1 d . . .
H25B H 0.3943 0.3033 0.3593 0.050 Uiso 1 1 calc R . .
B27 B 0.6576(3) 0.5843(3) 0.5989(4) 0.0447(14) Uani 1 1 d . . .
F28 F 0.62424(15) 0.54407(18) 0.5642(2) 0.0642(11) Uani 1 1 d . . .
F29 F 0.65123(14) 0.59329(15) 0.6695(2) 0.0577(9) Uani 1 1 d . . .
F30 F 0.71044(13) 0.56991(16) 0.6117(2) 0.0578(9) Uani 1 1 d . . .
F31 F 0.64270(15) 0.6289(2) 0.5553(3) 0.0908(18) Uani 1 1 d . . .
B32 B 0.3026(3) 0.3347(3) -0.1067(4) 0.0549(17) Uani 1 1 d D . .
F33A F 0.2778(4) 0.3218(4) -0.0562(5) 0.058(3) Uiso 0.50 1 d PD A 1
F34A F 0.3438(4) 0.2983(5) -0.0952(7) 0.090(4) Uiso 0.50 1 d PD A 1
F35A F 0.2635(4) 0.3267(4) -0.1820(5) 0.083(3) Uiso 0.50 1 d PD A 1
F36A F 0.3221(3) 0.3836(3) -0.1009(4) 0.0496(17) Uiso 0.50 1 d PD A 1
F33B F 0.2693(3) 0.3359(3) -0.0622(4) 0.047(2) Uiso 0.50 1 d PD A 2
F34B F 0.3284(4) 0.2872(4) -0.1010(7) 0.083(3) Uiso 0.50 1 d PD A 2
F35B F 0.2734(4) 0.3493(4) -0.1815(5) 0.074(3) Uiso 0.50 1 d PD A 2
F36B F 0.3427(3) 0.3734(3) -0.0742(5) 0.058(2) Uiso 0.50 1 d PD A 2
B37 B 1.0000 0.5899(3) 0.2500 0.0365(17) Uani 1 2 d S . .
F38 F 1.02950(13) 0.62172(15) 0.3101(2) 0.0531(9) Uani 1 1 d . . .
F39 F 0.96426(15) 0.55889(17) 0.2672(3) 0.0764(13) Uani 1 1 d . . .
B40A B 1.0098(5) 0.3374(4) 0.2536(9) 0.008(3) Uiso 0.25 1 d PD . 1
F41A F 1.0414(7) 0.3243(7) 0.3285(8) 0.087(6) Uiso 0.25 1 d PD . 1
F42A F 1.0000 0.3899(4) 0.2500 0.050(2) Uiso 0.50 2 d SPD . 1
F43A F 1.0385(6) 0.3179(6) 0.2124(8) 0.059(4) Uiso 0.25 1 d PD . 1
F44A F 0.9636(8) 0.3086(10) 0.2404(17) 0.22(2) Uiso 0.25 1 d PD . 1
B40B B 1.0072(8) 0.3394(9) 0.2315(13) 0.12(2) Uiso 0.25 1 d PD . 2
F41B F 0.9599(5) 0.3529(7) 0.1741(8) 0.066(4) Uiso 0.25 1 d PD . 2
F42B F 1.0167(6) 0.3775(6) 0.2866(8) 0.066(4) Uiso 0.25 1 d PD . 2
F43B F 1.0000 0.2887(7) 0.2500 0.201(12) Uiso 0.50 2 d SPD . 2
F44B F 1.0538(5) 0.3340(5) 0.2161(7) 0.041(3) Uiso 0.25 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N26A Fe1A N2A 168.83(15) . .
N26A Fe1A N42A 74.01(15) . .
N2A Fe1A N42A 98.13(15) . .
N26A Fe1A N9A 98.41(15) . .
N2A Fe1A N9A 73.42(15) . .
N42A Fe1A N9A 90.91(16) . .
N26A Fe1A N33A 73.01(16) . .
N2A Fe1A N33A 115.01(16) . .
N42A Fe1A N33A 146.83(17) . .
N9A Fe1A N33A 97.19(14) . .
N26A Fe1A N18A 115.41(16) . .
N2A Fe1A N18A 72.79(16) . .
N42A Fe1A N18A 96.23(15) . .
N9A Fe1A N18A 146.12(17) . .
N33A Fe1A N18A 94.69(16) . .
C3A N2A C7A 116.9(5) . .
C3A N2A Fe1A 121.3(3) . .
C7A N2A Fe1A 121.8(4) . .
N2A C3A C4A 124.2(5) . .
N2A C3A N8A 111.4(4) . .
C4A C3A N8A 124.4(5) . .
C3A C4A C5A 117.6(5) . .
C3A C4A H4A 121.2 . .
C5A C4A H4A 121.2 . .
C6A C5A C4A 119.5(6) . .
C6A C5A H5A 120.2 . .
C4A C5A H5A 120.2 . .
C7A C6A C5A 118.1(5) . .
C7A C6A H6A 120.9 . .
C5A C6A H6A 120.9 . .
N2A C7A C6A 123.5(5) . .
N2A C7A N17A 111.4(5) . .
C6A C7A N17A 125.0(5) . .
C16A N8A N9A 113.3(4) . .
C16A N8A C3A 128.0(4) . .
N9A N8A C3A 118.6(4) . .
C10A N9A N8A 104.3(4) . .
C10A N9A Fe1A 139.9(4) . .
N8A N9A Fe1A 114.8(3) . .
N9A C10A C11A 128.6(5) . .
N9A C10A C15A 110.6(5) . .
C11A C10A C15A 120.8(4) . .
C12A C11A C10A 116.9(5) . .
C12A C11A H11A 121.5 . .
C10A C11A H11A 121.5 . .
C11A C12A C13A 121.8(5) . .
C11A C12A H12A 119.1 . .
C13A C12A H12A 119.1 . .
C14A C13A C12A 121.8(5) . .
C14A C13A H13A 119.1 . .
C12A C13A H13A 119.1 . .
C13A C14A C15A 118.0(5) . .
C13A C14A H14A 121.0 . .
C15A C14A H14A 121.0 . .
C16A C15A C14A 133.9(5) . .
C16A C15A C10A 105.5(4) . .
C14A C15A C10A 120.5(5) . .
N8A C16A C15A 106.3(4) . .
N8A C16A H16A 126.9 . .
C15A C16A H16A 126.9 . .
C25A N17A N18A 113.1(5) . .
C25A N17A C7A 127.7(5) . .
N18A N17A C7A 118.9(4) . .
C19A N18A N17A 104.5(4) . .
C19A N18A Fe1A 138.2(4) . .
N17A N18A Fe1A 113.7(3) . .
N18A C19A C20A 128.0(5) . .
N18A C19A C24A 110.7(5) . .
C20A C19A C24A 121.2(5) . .
C21A C20A C19A 117.1(6) . .
C21A C20A H20A 121.5 . .
C19A C20A H20A 121.5 . .
C20A C21A C22A 121.6(6) . .
C20A C21A H21A 119.2 . .
C22A C21A H21A 119.2 . .
C23A C22A C21A 122.3(6) . .
C23A C22A H22A 118.8 . .
C21A C22A H22A 118.8 . .
C22A C23A C24A 117.1(6) . .
C22A C23A H23A 121.5 . .
C24A C23A H23A 121.5 . .
C25A C24A C23A 133.8(6) . .
C25A C24A C19A 105.4(5) . .
C23A C24A C19A 120.7(6) . .
N17A C25A C24A 106.2(5) . .
N17A C25A H25A 126.9 . .
C24A C25A H25A 126.9 . .
C31A N26A C27A 117.8(5) . .
C31A N26A Fe1A 120.6(3) . .
C27A N26A Fe1A 121.5(4) . .
N26A C27A C28A 123.0(5) . .
N26A C27A N32A 111.7(5) . .
C28A C27A N32A 125.3(4) . .
C27A C28A C29A 118.1(5) . .
C27A C28A H28A 121.0 . .
C29A C28A H28A 121.0 . .
C28A C29A C30A 120.2(5) . .
C28A C29A H29A 119.9 . .
C30A C29A H29A 119.9 . .
C31A C30A C29A 116.8(5) . .
C31A C30A H30A 121.6 . .
C29A C30A H30A 121.6 . .
N26A C31A C30A 124.0(4) . .
N26A C31A N41A 112.3(4) . .
C30A C31A N41A 123.6(4) . .
C40A N32A N33A 113.8(4) . .
C40A N32A C27A 127.7(5) . .
N33A N32A C27A 118.2(4) . .
N32A N33A C34A 104.0(4) . .
N32A N33A Fe1A 115.0(3) . .
C34A N33A Fe1A 138.9(4) . .
N33A C34A C35A 128.6(5) . .
N33A C34A C39A 110.3(5) . .
C35A C34A C39A 121.0(5) . .
C36A C35A C34A 117.3(6) . .
C36A C35A H35A 121.4 . .
C34A C35A H35A 121.4 . .
C35A C36A C37A 121.4(6) . .
C35A C36A H36A 119.3 . .
C37A C36A H36A 119.3 . .
C38A C37A C36A 122.4(6) . .
C38A C37A H37A 118.8 . .
C36A C37A H37A 118.8 . .
C37A C38A C39A 117.7(6) . .
C37A C38A H38A 121.2 . .
C39A C38A H38A 121.2 . .
C40A C39A C38A 134.2(6) . .
C40A C39A C34A 105.6(4) . .
C38A C39A C34A 120.2(6) . .
N32A C40A C39A 106.2(5) . .
N32A C40A H40A 126.9 . .
C39A C40A H40A 126.9 . .
C49A N41A N42A 113.2(4) . .
C49A N41A C31A 128.5(4) . .
N42A N41A C31A 118.3(4) . .
C43A N42A N41A 104.9(4) . .
C43A N42A Fe1A 139.5(3) . .
N41A N42A Fe1A 114.2(3) . .
N42A C43A C44A 129.2(4) . .
N42A C43A C48A 110.1(4) . .
C44A C43A C48A 120.8(4) . .
C45A C44A C43A 116.6(5) . .
C45A C44A H44A 121.7 . .
C43A C44A H44A 121.7 . .
C44A C45A C46A 123.4(5) . .
C44A C45A H45A 118.3 . .
C46A C45A H45A 118.3 . .
C47A C46A C45A 121.5(4) . .
C47A C46A H46A 119.3 . .
C45A C46A H46A 119.3 . .
C46A C47A C48A 117.3(5) . .
C46A C47A H47A 121.3 . .
C48A C47A H47A 121.3 . .
C49A C48A C47A 134.0(5) . .
C49A C48A C43A 105.6(4) . .
C47A C48A C43A 120.4(5) . .
N41A C49A C48A 106.3(4) . .
N41A C49A H49A 126.9 . .
C48A C49A H49A 126.9 . .
N2B Fe1B N2B 176.7(2) . 2_655
N2B Fe1B N18B 79.79(16) . .
N2B Fe1B N18B 102.55(17) . 2_655
N18B Fe1B N18B 90.5(2) . 2_655
N2B Fe1B N9B 79.58(15) . .
N18B Fe1B N9B 159.37(17) . .
N2B Fe1B N9B 98.03(15) . 2_655
N18B Fe1B N9B 94.51(15) . 2_655
N9B Fe1B N9B 87.8(2) . 2_655
C3B N2B C7B 118.9(4) . .
C3B N2B Fe1B 120.7(3) . .
C7B N2B Fe1B 120.4(3) . .
N2B C3B C4B 123.7(4) . .
N2B C3B N8B 110.9(4) . .
C4B C3B N8B 125.4(4) . .
C3B C4B C5B 115.8(5) . .
C3B C4B H4B 122.1 . .
C5B C4B H4B 122.1 . .
C6B C5B C4B 120.7(5) . .
C6B C5B H5B 119.7 . .
C4B C5B H5B 119.7 . .
C7B C6B C5B 118.9(4) . .
C7B C6B H6B 120.6 . .
C5B C6B H6B 120.6 . .
N2B C7B C6B 121.9(4) . .
N2B C7B N17B 110.2(4) . .
C6B C7B N17B 127.9(4) . .
C16B N8B N9B 113.4(4) . .
C16B N8B C3B 130.5(4) . .
N9B N8B C3B 116.1(4) . .
C10B N9B N8B 103.8(4) . .
C10B N9B Fe1B 143.0(3) . .
N8B N9B Fe1B 112.3(2) . .
N9B C10B C11B 128.0(4) . .
N9B C10B C15B 111.0(4) . .
C11B C10B C15B 121.0(4) . .
C12B C11B C10B 116.3(4) . .
C12B C11B H11B 121.9 . .
C10B C11B H11B 121.9 . .
C11B C12B C13B 122.7(5) . .
C11B C12B H12B 118.6 . .
C13B C12B H12B 118.6 . .
C14B C13B C12B 121.4(4) . .
C14B C13B H13B 119.3 . .
C12B C13B H13B 119.3 . .
C13B C14B C15B 118.0(5) . .
C13B C14B H14B 121.0 . .
C15B C14B H14B 121.0 . .
C16B C15B C14B 133.8(5) . .
C16B C15B C10B 105.6(4) . .
C14B C15B C10B 120.6(5) . .
N8B C16B C15B 106.3(4) . .
N8B C16B H16B 126.9 . .
C15B C16B H16B 126.9 . .
C25B N17B N18B 113.1(4) . .
C25B N17B C7B 129.9(5) . .
N18B N17B C7B 116.9(4) . .
C19B N18B N17B 104.9(4) . .
C19B N18B Fe1B 142.4(4) . .
N17B N18B Fe1B 112.7(3) . .
N18B C19B C20B 128.4(5) . .
N18B C19B C24B 110.2(5) . .
C20B C19B C24B 121.3(5) . .
C21B C20B C19B 116.4(6) . .
C21B C20B H20B 121.8 . .
C19B C20B H20B 121.8 . .
C20B C21B C22B 122.4(6) . .
C20B C21B H21B 118.8 . .
C22B C21B H21B 118.8 . .
C23B C22B C21B 122.6(5) . .
C23B C22B H22B 118.7 . .
C21B C22B H22B 118.7 . .
C22B C23B C24B 117.4(6) . .
C22B C23B H23B 121.3 . .
C24B C23B H23B 121.3 . .
C25B C24B C23B 134.7(6) . .
C25B C24B C19B 105.5(4) . .
C23B C24B C19B 119.8(6) . .
N17B C25B C24B 106.2(5) . .
N17B C25B H25B 126.9 . .
C24B C25B H25B 126.9 . .
F28 B27 F31 109.4(5) . .
F28 B27 F30 109.8(6) . .
F31 B27 F30 112.6(5) . .
F28 B27 F29 107.1(5) . .
F31 B27 F29 108.6(6) . .
F30 B27 F29 109.3(5) . .
F36A B32 F33A 115.7(7) . .
F36A B32 F34A 110.0(8) . .
F33A B32 F34A 106.2(8) . .
F36A B32 F35A 109.7(7) . .
F33A B32 F35A 106.5(7) . .
F34A B32 F35A 108.4(8) . .
F34B B32 F35B 113.5(8) . .
F34B B32 F33B 111.8(7) . .
F35B B32 F33B 110.1(7) . .
F34B B32 F36B 107.1(8) . .
F35B B32 F36B 108.5(7) . .
F33B B32 F36B 105.4(6) . .
F39 B37 F39 109.2(7) 2_755 .
F39 B37 F38 113.0(3) . .
F39 B37 F38 106.6(2) . 2_755
F38 B37 F38 108.5(7) . 2_755
F42A B40A F43A 117.9(11) . .
F42A B40A F44A 111.7(13) . .
F43A B40A F44A 110.6(14) . .
F42A B40A F41A 108.7(12) . .
F43A B40A F41A 102.8(11) . .
F44A B40A F41A 103.7(14) . .
F43B B40B F42B 118.7(18) . .
F43B B40B F44B 100.2(13) . .
F42B B40B F44B 106.7(15) . .
F43B B40B F41B 105.1(15) . .
F42B B40B F41B 106.7(15) . .
F44B B40B F41B 120.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A N26A 2.111(4) .
Fe1A N2A 2.125(5) .
Fe1A N42A 2.150(4) .
Fe1A N9A 2.161(4) .
Fe1A N33A 2.176(4) .
Fe1A N18A 2.203(4) .
N2A C3A 1.338(7) .
N2A C7A 1.348(6) .
C3A C4A 1.365(8) .
C3A N8A 1.417(6) .
C4A C5A 1.394(8) .
C4A H4A 0.9500 .
C5A C6A 1.384(9) .
C5A H5A 0.9500 .
C6A C7A 1.367(8) .
C6A H6A 0.9500 .
C7A N17A 1.402(7) .
N8A C16A 1.357(6) .
N8A N9A 1.364(6) .
N9A C10A 1.354(6) .
C10A C11A 1.410(7) .
C10A C15A 1.425(7) .
C11A C12A 1.374(7) .
C11A H11A 0.9500 .
C12A C13A 1.427(8) .
C12A H12A 0.9500 .
C13A C14A 1.347(8) .
C13A H13A 0.9500 .
C14A C15A 1.408(7) .
C14A H14A 0.9500 .
C15A C16A 1.383(8) .
C16A H16A 0.9500 .
N17A C25A 1.348(6) .
N17A N18A 1.369(6) .
N18A C19A 1.343(7) .
C19A C20A 1.406(9) .
C19A C24A 1.420(8) .
C20A C21A 1.389(8) .
C20A H20A 0.9500 .
C21A C22A 1.410(10) .
C21A H21A 0.9500 .
C22A C23A 1.374(10) .
C22A H22A 0.9500 .
C23A C24A 1.416(7) .
C23A H23A 0.9500 .
C24A C25A 1.391(9) .
C25A H25A 0.9500 .
N26A C31A 1.329(6) .
N26A C27A 1.348(6) .
C27A C28A 1.372(8) .
C27A N32A 1.407(7) .
C28A C29A 1.387(8) .
C28A H28A 0.9500 .
C29A C30A 1.394(8) .
C29A H29A 0.9500 .
C30A C31A 1.384(8) .
C30A H30A 0.9500 .
C31A N41A 1.410(6) .
N32A C40A 1.350(6) .
N32A N33A 1.358(6) .
N33A C34A 1.359(6) .
C34A C35A 1.401(8) .
C34A C39A 1.425(7) .
C35A C36A 1.388(8) .
C35A H35A 0.9500 .
C36A C37A 1.411(9) .
C36A H36A 0.9500 .
C37A C38A 1.356(10) .
C37A H37A 0.9500 .
C38A C39A 1.419(7) .
C38A H38A 0.9500 .
C39A C40A 1.380(8) .
C40A H40A 0.9500 .
N41A C49A 1.350(6) .
N41A N42A 1.366(6) .
N42A C43A 1.351(6) .
C43A C44A 1.416(7) .
C43A C48A 1.429(7) .
C44A C45A 1.363(7) .
C44A H44A 0.9500 .
C45A C46A 1.409(8) .
C45A H45A 0.9500 .
C46A C47A 1.370(8) .
C46A H46A 0.9500 .
C47A C48A 1.421(6) .
C47A H47A 0.9500 .
C48A C49A 1.390(7) .
C49A H49A 0.9500 .
Fe1B N2B 1.903(4) .
Fe1B N18B 1.985(4) .
Fe1B N9B 1.997(4) .
N2B C3B 1.343(6) .
N2B C7B 1.353(5) .
C3B C4B 1.396(7) .
C3B N8B 1.402(6) .
C4B C5B 1.409(7) .
C4B H4B 0.9500 .
C5B C6B 1.393(8) .
C5B H5B 0.9500 .
C6B C7B 1.369(7) .
C6B H6B 0.9500 .
C7B N17B 1.404(6) .
N8B C16B 1.344(6) .
N8B N9B 1.390(5) .
N9B C10B 1.347(5) .
C10B C11B 1.423(7) .
C10B C15B 1.427(6) .
C11B C12B 1.371(7) .
C11B H11B 0.9500 .
C12B C13B 1.434(7) .
C12B H12B 0.9500 .
C13B C14B 1.353(7) .
C13B H13B 0.9500 .
C14B C15B 1.417(6) .
C14B H14B 0.9500 .
C15B C16B 1.391(7) .
C16B H16B 0.9500 .
N17B C25B 1.347(6) .
N17B N18B 1.377(6) .
N18B C19B 1.356(6) .
C19B C20B 1.418(8) .
C19B C24B 1.426(8) .
C20B C21B 1.362(7) .
C20B H20B 0.9500 .
C21B C22B 1.414(9) .
C21B H21B 0.9500 .
C22B C23B 1.350(10) .
C22B H22B 0.9500 .
C23B C24B 1.422(7) .
C23B H23B 0.9500 .
C24B C25B 1.407(9) .
C25B H25B 0.9500 .
B27 F28 1.363(8) .
B27 F31 1.375(8) .
B27 F30 1.393(7) .
B27 F29 1.417(8) .
B32 F36A 1.337(9) .
B32 F34B 1.376(11) .
B32 F33A 1.376(10) .
B32 F34A 1.395(11) .
B32 F35B 1.395(10) .
B32 F33B 1.421(9) .
B32 F36B 1.424(10) .
B32 F35A 1.446(10) .
B37 F39 1.362(6) 2_755
B37 F39 1.362(6) .
B37 F38 1.387(6) .
B37 F38 1.387(6) 2_755
B40A B40A 0.49(2) 2_755
B40A F44A 1.001(19) 2_755
B40A F42A 1.359(12) .
B40A F43A 1.361(14) .
B40A F44A 1.382(15) .
B40A F41A 1.402(16) .
B40A F41A 1.69(2) 2_755
B40A F43A 1.704(19) 2_755
F41A F44A 1.32(3) 2_755
F41A B40A 1.69(2) 2_755
F42A B40A 1.359(12) 2_755
F43A F44A 0.94(3) 2_755
F43A B40A 1.704(19) 2_755
F44A F43A 0.94(3) 2_755
F44A B40A 1.001(19) 2_755
F44A F41A 1.32(3) 2_755
B40B B40B 0.90(4) 2_755
B40B F42B 1.15(2) 2_755
B40B F43B 1.368(18) .
B40B F42B 1.376(18) .
B40B F44B 1.381(18) .
B40B F41B 1.384(18) .
B40B F41B 1.71(3) 2_755
F41B F42B 1.00(2) 2_755
F41B B40B 1.71(3) 2_755
F42B F41B 1.00(2) 2_755
F42B B40B 1.15(2) 2_755
F42B F42B 1.35(3) 2_755
F43B B40B 1.368(18) 2_755
