#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000482.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_7000482
loop_
_publ_author_name
'Gorun, Sergiu M.'
'Rathke, Jerome W.'
'Chen, Michael J.'
_publ_section_title
;
 Long-range solid-state ordering and high geometric distortions induced
 in phthalocyanines by small fluoroalkyl groups
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1095
_journal_page_last               1097
_journal_paper_doi               10.1039/b821000b
_journal_year                    2009
_chemical_formula_moiety         '2(C7 H8), C80 H16 F48 Fe2 N16 O'
_chemical_formula_sum            'C94 H32 F48 Fe2 N16 O'
_chemical_formula_weight         2425.06
_chemical_name_common            03029
_chemical_name_systematic
;

?

;
_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                105.260(3)
_cell_angle_beta                 106.060(3)
_cell_angle_gamma                94.236(3)
_cell_formula_units_Z            2
_cell_length_a                   13.703(3)
_cell_length_b                   16.673(3)
_cell_length_c                   21.513(4)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    173(2)
_cell_volume                     4499.3(15)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33075
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.878530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1484
_refine_ls_number_reflns         15789
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0419
_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)+(0.0460P)²+3.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                11656
_reflns_number_total             15789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821000b.txt
_cod_data_source_block           03029
_cod_original_cell_volume        4499(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000482
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
Fe1 Fe 0.13447(3) 0.68186(2) 0.714701(19) 0.02173(10) Uani 1 1 d . . .
Fe2 Fe 0.35922(3) 0.83423(2) 0.785290(19) 0.02088(10) Uani 1 1 d . . .
O1 O 0.24561(14) 0.75900(12) 0.74967(9) 0.0272(4) Uani 1 1 d . . .
N1 N 0.11316(17) 0.64978(14) 0.79603(11) 0.0243(5) Uani 1 1 d . . .
N2 N 0.20443(18) 0.53023(14) 0.79393(12) 0.0274(5) Uani 1 1 d . . .
N3 N 0.18911(17) 0.57110(14) 0.69281(12) 0.0256(5) Uani 1 1 d . . .
N4 N 0.19793(18) 0.56798(15) 0.58193(12) 0.0262(5) Uani 1 1 d . . .
N5 N 0.08227(17) 0.66252(14) 0.61233(11) 0.0244(5) Uani 1 1 d . . .
N6 N -0.03960(17) 0.76032(15) 0.60526(12) 0.0260(5) Uani 1 1 d . . .
N7 N 0.01777(17) 0.74934(14) 0.71891(11) 0.0241(5) Uani 1 1 d . . .
N8 N 0.03528(17) 0.76962(15) 0.83724(12) 0.0253(5) Uani 1 1 d . . .
C1 C 0.0728(2) 0.69950(18) 0.84158(14) 0.0247(6) Uani 1 1 d . . .
C2 C 0.0781(2) 0.66199(19) 0.89677(15) 0.0284(7) Uani 1 1 d . . .
C3 C 0.0510(2) 0.6867(2) 0.95752(15) 0.0315(7) Uani 1 1 d . . .
C4 C 0.0123(2) 0.7671(2) 0.98068(15) 0.0352(8) Uani 1 1 d . . .
F1 F 0.07835(14) 0.83398(12) 0.98932(9) 0.0438(5) Uani 1 1 d . . .
F2 F -0.07712(14) 0.77099(13) 0.93779(10) 0.0499(5) Uani 1 1 d . . .
F3 F -0.0059(2) 0.77498(15) 1.04003(11) 0.0681(7) Uani 1 1 d . . .
C5 C 0.0655(3) 0.6353(2) 0.99862(17) 0.0409(8) Uani 1 1 d . . .
H5A H 0.0511 0.6523 1.0405 0.049 Uiso 1 1 calc R . .
C6 C 0.1005(3) 0.5590(2) 0.98072(18) 0.0472(9) Uani 1 1 d . . .
H6A H 0.1071 0.5240 1.0096 0.057 Uiso 1 1 calc R . .
C7 C 0.1258(3) 0.5334(2) 0.92165(17) 0.0385(8) Uani 1 1 d . . .
C8 C 0.1579(3) 0.4482(2) 0.9046(2) 0.0508(10) Uani 1 1 d . . .
F4 F 0.11541(18) 0.40511(12) 0.83923(12) 0.0584(6) Uani 1 1 d . . .
F5 F 0.25908(17) 0.45198(14) 0.91991(11) 0.0602(6) Uani 1 1 d . . .
F6 F 0.1268(2) 0.40060(14) 0.93971(14) 0.0822(9) Uani 1 1 d . . .
C9 C 0.1189(2) 0.58693(19) 0.88026(15) 0.0304(7) Uani 1 1 d . . .
C10 C 0.1466(2) 0.58366(18) 0.81853(14) 0.0262(6) Uani 1 1 d . . .
C11 C 0.2300(2) 0.52962(17) 0.73852(14) 0.0248(6) Uani 1 1 d . . .
C12 C 0.3075(2) 0.48260(18) 0.71618(14) 0.0273(7) Uani 1 1 d . . .
C13 C 0.3701(2) 0.42739(19) 0.74073(15) 0.0309(7) Uani 1 1 d . . .
C14 C 0.3633(3) 0.3982(2) 0.79997(17) 0.0378(8) Uani 1 1 d . . .
F7 F 0.42711(18) 0.34232(15) 0.81099(11) 0.0615(6) Uani 1 1 d . . .
F8 F 0.39042(15) 0.46116(13) 0.85747(9) 0.0472(5) Uani 1 1 d . . .
F9 F 0.26938(15) 0.35993(11) 0.79004(10) 0.0451(5) Uani 1 1 d . . .
C15 C 0.4408(2) 0.3980(2) 0.70873(16) 0.0361(8) Uani 1 1 d . . .
H15A H 0.4811 0.3586 0.7235 0.043 Uiso 1 1 calc R . .
C16 C 0.4536(2) 0.4252(2) 0.65522(16) 0.0357(8) Uani 1 1 d . . .
H16A H 0.5061 0.4073 0.6363 0.043 Uiso 1 1 calc R . .
C17 C 0.3922(2) 0.47749(19) 0.62909(15) 0.0297(7) Uani 1 1 d . . .
C18 C 0.4149(2) 0.5067(2) 0.57368(16) 0.0355(7) Uani 1 1 d . . .
F10 F 0.51325(15) 0.50393(15) 0.57558(11) 0.0590(6) Uani 1 1 d . . .
F11 F 0.35754(15) 0.45769(12) 0.51231(9) 0.0456(5) Uani 1 1 d . . .
F12 F 0.40046(14) 0.58574(11) 0.57746(9) 0.0417(5) Uani 1 1 d . . .
C19 C 0.3151(2) 0.50346(18) 0.65818(14) 0.0266(6) Uani 1 1 d . . .
C20 C 0.2325(2) 0.55290(17) 0.64095(14) 0.0247(6) Uani 1 1 d . . .
C21 C 0.1212(2) 0.61106(17) 0.56704(14) 0.0249(6) Uani 1 1 d . . .
C22 C 0.0671(2) 0.61282(18) 0.49843(14) 0.0260(6) Uani 1 1 d . . .
C23 C 0.0758(2) 0.57131(19) 0.43445(15) 0.0289(7) Uani 1 1 d . . .
C24 C 0.1518(3) 0.5130(2) 0.42367(16) 0.0390(8) Uani 1 1 d . . .
F13 F 0.14749(14) 0.45103(11) 0.45233(9) 0.0413(5) Uani 1 1 d . . .
F14 F 0.24758(15) 0.55351(13) 0.44698(11) 0.0505(5) Uani 1 1 d . . .
F15 F 0.1337(2) 0.47409(15) 0.35749(10) 0.0723(8) Uani 1 1 d . . .
C25 C 0.0130(2) 0.5879(2) 0.37836(15) 0.0336(7) Uani 1 1 d . . .
H25A H 0.0201 0.5629 0.3351 0.040 Uiso 1 1 calc R . .
C26 C -0.0602(2) 0.6404(2) 0.38398(15) 0.0340(7) Uani 1 1 d . . .
H26A H -0.1030 0.6498 0.3444 0.041 Uiso 1 1 calc R . .
C27 C -0.0720(2) 0.67915(18) 0.44604(14) 0.0274(7) Uani 1 1 d . . .
C28 C -0.1572(2) 0.7300(2) 0.44663(15) 0.0333(7) Uani 1 1 d . . .
F16 F -0.21783(13) 0.70733(12) 0.48012(9) 0.0422(5) Uani 1 1 d . . .
F17 F -0.21838(15) 0.72138(14) 0.38374(9) 0.0546(6) Uani 1 1 d . . .
F18 F -0.12143(15) 0.81219(11) 0.47442(9) 0.0428(5) Uani 1 1 d . . .
C29 C -0.0057(2) 0.66679(18) 0.50473(14) 0.0252(6) Uani 1 1 d . . .
C30 C 0.0077(2) 0.70046(17) 0.57792(14) 0.0239(6) Uani 1 1 d . . .
C31 C -0.0288(2) 0.78683(17) 0.67130(14) 0.0242(6) Uani 1 1 d . . .
C32 C -0.0658(2) 0.86227(18) 0.70534(15) 0.0269(6) Uani 1 1 d . . .
C33 C -0.1197(2) 0.92311(19) 0.68282(16) 0.0322(7) Uani 1 1 d . . .
C34 C -0.1556(3) 0.9228(2) 0.61041(17) 0.0370(8) Uani 1 1 d . . .
F19 F -0.21971(13) 0.85270(12) 0.57025(9) 0.0408(4) Uani 1 1 d . . .
F20 F -0.07676(14) 0.93127(11) 0.58606(9) 0.0417(5) Uani 1 1 d . . .
F21 F -0.20714(18) 0.98682(13) 0.60253(10) 0.0599(6) Uani 1 1 d . . .
C35 C -0.1381(3) 0.9893(2) 0.73042(18) 0.0441(9) Uani 1 1 d . . .
H35A H -0.1781 1.0289 0.7158 0.053 Uiso 1 1 calc R . .
C36 C -0.0990(3) 0.9986(2) 0.79919(17) 0.0461(9) Uani 1 1 d . . .
H36A H -0.1102 1.0460 0.8307 0.055 Uiso 1 1 calc R . .
C37 C -0.0446(2) 0.9412(2) 0.82274(16) 0.0348(7) Uani 1 1 d . . .
C38 C 0.0028(3) 0.9612(2) 0.89806(17) 0.0431(9) Uani 1 1 d . . .
F22 F 0.09500(15) 0.93797(12) 0.91504(9) 0.0464(5) Uani 1 1 d . . .
F23 F -0.05613(16) 0.92543(15) 0.92605(10) 0.0574(6) Uani 1 1 d . . .
F24 F 0.0180(2) 1.04430(14) 0.92765(11) 0.0771(8) Uani 1 1 d . . .
C39 C -0.0325(2) 0.86923(18) 0.77488(15) 0.0273(7) Uani 1 1 d . . .
C40 C 0.0130(2) 0.79370(18) 0.78150(14) 0.0255(6) Uani 1 1 d . . .
N9 N 0.44466(17) 0.80128(14) 0.86566(11) 0.0235(5) Uani 1 1 d . . .
N10 N 0.55008(17) 0.71406(15) 0.81356(12) 0.0253(5) Uani 1 1 d . . .
N11 N 0.46016(17) 0.78575(14) 0.73651(11) 0.0241(5) Uani 1 1 d . . .
N12 N 0.39460(18) 0.82534(15) 0.63440(12) 0.0268(5) Uani 1 1 d . . .
N13 N 0.33621(17) 0.90844(14) 0.72304(12) 0.0248(5) Uani 1 1 d . . .
N14 N 0.26461(17) 1.01845(14) 0.78430(12) 0.0260(5) Uani 1 1 d . . .
N15 N 0.33363(17) 0.93282(14) 0.85577(11) 0.0240(5) Uani 1 1 d . . .
N16 N 0.37630(17) 0.87778(15) 0.95156(12) 0.0256(5) Uani 1 1 d . . .
C41 C 0.5006(2) 0.73637(18) 0.85918(14) 0.0244(6) Uani 1 1 d . . .
C42 C 0.5032(2) 0.69853(18) 0.91427(14) 0.0268(6) Uani 1 1 d . . .
C43 C 0.5467(2) 0.63083(19) 0.93238(15) 0.0313(7) Uani 1 1 d . . .
C44 C 0.6108(3) 0.5801(2) 0.89538(17) 0.0390(8) Uani 1 1 d . . .
F25 F 0.70096(14) 0.62564(12) 0.90417(9) 0.0448(5) Uani 1 1 d . . .
F26 F 0.56321(14) 0.54881(11) 0.82889(9) 0.0413(5) Uani 1 1 d . . .
F27 F 0.63377(18) 0.51370(13) 0.91796(11) 0.0601(6) Uani 1 1 d . . .
C45 C 0.5316(3) 0.6107(2) 0.98743(16) 0.0399(8) Uani 1 1 d . . .
H45A H 0.5623 0.5662 1.0009 0.048 Uiso 1 1 calc R . .
C46 C 0.4726(3) 0.6537(2) 1.02367(16) 0.0400(8) Uani 1 1 d . . .
H46A H 0.4619 0.6368 1.0605 0.048 Uiso 1 1 calc R . .
C47 C 0.4291(2) 0.7204(2) 1.00759(15) 0.0328(7) Uani 1 1 d . . .
C48 C 0.3653(3) 0.7625(2) 1.04896(18) 0.0430(9) Uani 1 1 d . . .
F28 F 0.27774(14) 0.77744(13) 1.01104(10) 0.0467(5) Uani 1 1 d . . .
F29 F 0.41613(17) 0.83540(14) 1.09393(10) 0.0588(6) Uani 1 1 d . . .
F30 F 0.3381(2) 0.71430(17) 1.08417(13) 0.0809(8) Uani 1 1 d . . .
C49 C 0.4467(2) 0.74501(19) 0.95285(14) 0.0271(6) Uani 1 1 d . . .
C50 C 0.4160(2) 0.81264(18) 0.92323(14) 0.0253(6) Uani 1 1 d . . .
C51 C 0.3477(2) 0.93695(18) 0.92237(14) 0.0248(6) Uani 1 1 d . . .
C52 C 0.3223(2) 1.01787(18) 0.95685(14) 0.0263(6) Uani 1 1 d . . .
C53 C 0.3185(2) 1.05445(19) 1.02308(15) 0.0308(7) Uani 1 1 d . . .
C54 C 0.3462(2) 1.0139(2) 1.07848(16) 0.0379(8) Uani 1 1 d . . .
F31 F 0.44120(14) 0.99351(13) 1.08915(9) 0.0460(5) Uani 1 1 d . . .
F32 F 0.28076(14) 0.94475(12) 1.06682(10) 0.0443(5) Uani 1 1 d . . .
F33 F 0.34585(19) 1.06610(14) 1.13808(10) 0.0623(6) Uani 1 1 d . . .
C55 C 0.2869(2) 1.1323(2) 1.03789(17) 0.0380(8) Uani 1 1 d . . .
H55A H 0.2801 1.1562 1.0814 0.046 Uiso 1 1 calc R . .
C56 C 0.2649(2) 1.1761(2) 0.99035(16) 0.0377(8) Uani 1 1 d . . .
H56A H 0.2451 1.2300 1.0024 0.045 Uiso 1 1 calc R . .
C57 C 0.2712(2) 1.14289(19) 0.92582(16) 0.0331(7) Uani 1 1 d . . .
C58 C 0.2520(3) 1.1963(2) 0.87905(18) 0.0430(9) Uani 1 1 d . . .
F34 F 0.2613(2) 1.27777(12) 0.91419(11) 0.0678(7) Uani 1 1 d . . .
F35 F 0.15713(15) 1.17567(14) 0.83562(10) 0.0547(6) Uani 1 1 d . . .
F36 F 0.31926(15) 1.19362(11) 0.84438(10) 0.0468(5) Uani 1 1 d . . .
C59 C 0.2958(2) 1.06084(18) 0.90801(15) 0.0272(7) Uani 1 1 d . . .
C60 C 0.2994(2) 1.00393(17) 0.84401(14) 0.0249(6) Uani 1 1 d . . .
C61 C 0.2746(2) 0.96931(18) 0.72734(15) 0.0264(6) Uani 1 1 d . . .
C62 C 0.2245(2) 0.97455(18) 0.65896(15) 0.0278(7) Uani 1 1 d . . .
C63 C 0.1550(2) 1.02504(19) 0.63304(15) 0.0312(7) Uani 1 1 d . . .
C64 C 0.1152(3) 1.0917(2) 0.67647(17) 0.0400(8) Uani 1 1 d . . .
F37 F 0.04173(17) 1.12431(14) 0.63915(10) 0.0633(6) Uani 1 1 d . . .
F38 F 0.07136(14) 1.06204(12) 0.71625(10) 0.0440(5) Uani 1 1 d . . .
F39 F 0.18797(15) 1.15639(12) 0.71600(10) 0.0477(5) Uani 1 1 d . . .
C65 C 0.1215(2) 1.0115(2) 0.56400(16) 0.0376(8) Uani 1 1 d . . .
H65A H 0.0779 1.0471 0.5461 0.045 Uiso 1 1 calc R . .
C66 C 0.1497(2) 0.9476(2) 0.52005(16) 0.0375(8) Uani 1 1 d . . .
H66A H 0.1233 0.9391 0.4727 0.045 Uiso 1 1 calc R . .
C67 C 0.2154(2) 0.8958(2) 0.54357(15) 0.0325(7) Uani 1 1 d . . .
C68 C 0.2350(3) 0.8245(2) 0.49222(16) 0.0426(8) Uani 1 1 d . . .
F40 F 0.23832(15) 0.75369(12) 0.51056(9) 0.0453(5) Uani 1 1 d . . .
F41 F 0.15987(18) 0.80446(15) 0.43297(10) 0.0708(7) Uani 1 1 d . . .
F42 F 0.32272(17) 0.84193(14) 0.47923(11) 0.0558(6) Uani 1 1 d . . .
C69 C 0.2571(2) 0.91247(18) 0.61432(15) 0.0269(6) Uani 1 1 d . . .
C70 C 0.3329(2) 0.87543(18) 0.65665(15) 0.0267(6) Uani 1 1 d . . .
C71 C 0.4604(2) 0.79101(18) 0.67429(14) 0.0250(6) Uani 1 1 d . . .
C72 C 0.5459(2) 0.75203(18) 0.65675(15) 0.0267(6) Uani 1 1 d . . .
C73 C 0.5820(2) 0.74021(18) 0.60006(15) 0.0309(7) Uani 1 1 d . . .
C74 C 0.5272(3) 0.7602(2) 0.53696(17) 0.0375(8) Uani 1 1 d . . .
F43 F 0.52359(16) 0.84252(12) 0.54742(10) 0.0473(5) Uani 1 1 d . . .
F44 F 0.57305(16) 0.73761(14) 0.48883(10) 0.0553(6) Uani 1 1 d . . .
F45 F 0.43076(15) 0.71918(12) 0.51004(9) 0.0439(5) Uani 1 1 d . . .
C75 C 0.6707(2) 0.70509(19) 0.60234(17) 0.0359(8) Uani 1 1 d . . .
H75A H 0.6966 0.6971 0.5648 0.043 Uiso 1 1 calc R . .
C76 C 0.7226(2) 0.68140(19) 0.65782(16) 0.0348(7) Uani 1 1 d . . .
H76A H 0.7844 0.6590 0.6581 0.042 Uiso 1 1 calc R . .
C77 C 0.6870(2) 0.68951(18) 0.71268(15) 0.0291(7) Uani 1 1 d . . .
C78 C 0.7454(2) 0.6602(2) 0.76988(16) 0.0364(8) Uani 1 1 d . . .
F46 F 0.69647(14) 0.58868(12) 0.77122(9) 0.0431(5) Uani 1 1 d . . .
F47 F 0.83835(13) 0.64373(13) 0.76453(10) 0.0498(5) Uani 1 1 d . . .
F48 F 0.76331(14) 0.71734(13) 0.82984(9) 0.0477(5) Uani 1 1 d . . .
C79 C 0.5960(2) 0.72453(18) 0.71189(14) 0.0263(6) Uani 1 1 d . . .
C80 C 0.5365(2) 0.74258(18) 0.76006(14) 0.0254(6) Uani 1 1 d . . .
C81 C 0.4817(3) 0.9426(3) 0.3055(2) 0.0632(12) Uani 1 1 d . . .
C82 C 0.5410(3) 0.8843(3) 0.2831(2) 0.0659(12) Uani 1 1 d . . .
H82A H 0.5398 0.8691 0.2371 0.079 Uiso 1 1 calc R . .
C83 C 0.6016(4) 0.8485(3) 0.3275(3) 0.0834(16) Uani 1 1 d . . .
H83A H 0.6408 0.8080 0.3112 0.100 Uiso 1 1 calc R . .
C84 C 0.6071(4) 0.8695(4) 0.3941(3) 0.0890(16) Uani 1 1 d . . .
H84A H 0.6497 0.8444 0.4242 0.107 Uiso 1 1 calc R . .
C85 C 0.5504(5) 0.9269(4) 0.4162(3) 0.0963(17) Uani 1 1 d . . .
H85A H 0.5543 0.9429 0.4627 0.116 Uiso 1 1 calc R . .
C86 C 0.4872(4) 0.9629(3) 0.3732(2) 0.0706(13) Uani 1 1 d . . .
H86A H 0.4469 1.0020 0.3901 0.085 Uiso 1 1 calc R . .
C87 C 0.4161(4) 0.9806(4) 0.2591(3) 0.111(2) Uani 1 1 d . . .
H87A H 0.4560 1.0021 0.2339 0.167 Uiso 1 1 calc R . .
H87B H 0.3900 1.0270 0.2849 0.167 Uiso 1 1 calc R . .
H87C H 0.3582 0.9381 0.2273 0.167 Uiso 1 1 calc R . .
C88 C 0.2417(5) 0.7226(4) 0.2742(3) 0.084(4) Uani 0.414(2) 1 d PGD A 1
C89 C 0.2603(4) 0.7541(5) 0.2242(4) 0.097(2) Uani 0.414(2) 1 d PG A 1
H89 H 0.3265 0.7562 0.2182 0.117 Uiso 0.414(2) 1 calc PR A 1
C90 C 0.1822(6) 0.7826(5) 0.1829(3) 0.063(3) Uani 0.414(2) 1 d PG A 1
H90 H 0.1949 0.8042 0.1487 0.075 Uiso 0.414(2) 1 calc PR A 1
C91 C 0.0854(5) 0.7795(5) 0.1917(4) 0.083(4) Uani 0.414(2) 1 d PG A 1
H91 H 0.0319 0.7990 0.1635 0.100 Uiso 0.414(2) 1 calc PR A 1
C92 C 0.0667(4) 0.7480(5) 0.2417(4) 0.080(3) Uani 0.414(2) 1 d PG A 1
H92 H 0.0005 0.7459 0.2477 0.096 Uiso 0.414(2) 1 calc PR A 1
C93 C 0.1448(5) 0.7195(5) 0.2830(3) 0.101(5) Uani 0.414(2) 1 d PG A 1
H93 H 0.1321 0.6979 0.3172 0.121 Uiso 0.414(2) 1 calc PR A 1
C94 C 0.3326(6) 0.7051(7) 0.3199(5) 0.114(3) Uani 0.414(2) 1 d PGD A 1
H94A H 0.3126 0.6832 0.3534 0.171 Uiso 0.414(2) 1 calc PR A 1
H94B H 0.3821 0.7572 0.3432 0.171 Uiso 0.414(2) 1 calc PR A 1
H94C H 0.3641 0.6633 0.2939 0.171 Uiso 0.414(2) 1 calc PR A 1
C88' C 0.1918(13) 0.5834(11) 0.2232(9) 0.074(2) Uani 0.165(4) 1 d PGDU B 5
C89' C 0.1633(15) 0.6492(12) 0.1973(9) 0.083(3) Uani 0.165(4) 1 d PGU B 5
H89' H 0.1171 0.6375 0.1528 0.100 Uiso 0.165(4) 1 calc PR B 5
C90' C 0.2023(19) 0.7320(11) 0.2364(12) 0.097(2) Uani 0.165(4) 1 d PGU B 5
H90' H 0.1829 0.7770 0.2186 0.117 Uiso 0.165(4) 1 calc PR B 5
C91' C 0.2699(18) 0.7491(13) 0.3014(12) 0.114(3) Uani 0.165(4) 1 d PGU B 5
H91' H 0.2966 0.8057 0.3282 0.137 Uiso 0.165(4) 1 calc PR B 5
C92' C 0.2984(18) 0.6833(16) 0.3274(9) 0.082(3) Uani 0.165(4) 1 d PGU B 5
H92' H 0.3445 0.6950 0.3719 0.098 Uiso 0.165(4) 1 calc PR B 5
C93' C 0.2593(17) 0.6005(14) 0.2883(10) 0.070(2) Uani 0.165(4) 1 d PGU B 5
H93' H 0.2788 0.5555 0.3061 0.083 Uiso 0.165(4) 1 calc PR B 5
C94' C 0.147(2) 0.5023(11) 0.1768(12) 0.090(4) Uani 0.165(4) 1 d PGD B 5
H94D H 0.1696 0.4588 0.1980 0.134 Uiso 0.165(4) 1 calc PR B 5
H94E H 0.1678 0.4953 0.1360 0.134 Uiso 0.165(4) 1 calc PR B 5
H94F H 0.0716 0.4970 0.1645 0.134 Uiso 0.165(4) 1 calc PR B 5
C88" C 0.2101(5) 0.5984(4) 0.2144(3) 0.074(2) Uani 0.421(4) 1 d PGDU C 6
C89" C 0.2562(6) 0.6647(5) 0.1991(3) 0.083(3) Uani 0.421(4) 1 d PGDU C 6
H89" H 0.2425 0.6646 0.1533 0.100 Uiso 0.421(4) 1 calc PR C 6
C90" C 0.3222(7) 0.7311(5) 0.2509(5) 0.097(2) Uani 0.421(4) 1 d PGDU C 6
H90" H 0.3537 0.7765 0.2404 0.117 Uiso 0.421(4) 1 calc PR C 6
C91" C 0.3422(6) 0.7313(5) 0.3179(4) 0.114(3) Uani 0.421(4) 1 d PGDU C 6
H91" H 0.3874 0.7768 0.3532 0.137 Uiso 0.421(4) 1 calc PR C 6
C92" C 0.2961(7) 0.6650(6) 0.3331(3) 0.082(3) Uani 0.421(4) 1 d PGDU C 6
H92" H 0.3098 0.6651 0.3789 0.098 Uiso 0.421(4) 1 calc PR C 6
C93" C 0.2301(6) 0.5985(5) 0.2814(4) 0.070(2) Uani 0.421(4) 1 d PGDU C 6
H93" H 0.1985 0.5532 0.2918 0.083 Uiso 0.421(4) 1 calc PR C 6
C94" C 0.1432(8) 0.5323(6) 0.1598(5) 0.090(4) Uani 0.421(4) 1 d PD C 6
H94G H 0.1153 0.4903 0.1774 0.134 Uiso 0.421(4) 1 calc PR C 6
H94H H 0.1815 0.5057 0.1297 0.134 Uiso 0.421(4) 1 calc PR C 6
H94I H 0.0867 0.5551 0.1344 0.134 Uiso 0.421(4) 1 calc PR C 6
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'
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
O1 Fe1 N7 103.80(9) . . ?
O1 Fe1 N3 104.29(9) . . ?
N7 Fe1 N3 151.88(10) . . ?
O1 Fe1 N1 104.31(9) . . ?
N7 Fe1 N1 86.40(9) . . ?
N3 Fe1 N1 85.60(9) . . ?
O1 Fe1 N5 108.94(9) . . ?
N7 Fe1 N5 85.77(9) . . ?
N3 Fe1 N5 86.28(9) . . ?
N1 Fe1 N5 146.75(9) . . ?
O1 Fe2 N13 102.19(9) . . ?
O1 Fe2 N9 105.48(9) . . ?
N13 Fe2 N9 152.32(10) . . ?
O1 Fe2 N11 105.51(9) . . ?
N13 Fe2 N11 85.83(9) . . ?
N9 Fe2 N11 86.28(9) . . ?
O1 Fe2 N15 107.86(9) . . ?
N13 Fe2 N15 86.24(9) . . ?
N9 Fe2 N15 85.88(9) . . ?
N11 Fe2 N15 146.61(9) . . ?
Fe1 O1 Fe2 178.40(13) . . ?
C10 N1 C1 109.7(2) . . ?
C10 N1 Fe1 126.93(18) . . ?
C1 N1 Fe1 122.97(19) . . ?
C11 N2 C10 123.1(2) . . ?
C11 N3 C20 109.3(2) . . ?
C11 N3 Fe1 125.38(19) . . ?
C20 N3 Fe1 118.93(18) . . ?
C20 N4 C21 123.8(2) . . ?
C21 N5 C30 109.3(2) . . ?
C21 N5 Fe1 123.76(18) . . ?
C30 N5 Fe1 126.93(18) . . ?
C30 N6 C31 123.6(2) . . ?
C31 N7 C40 109.8(2) . . ?
C31 N7 Fe1 125.28(18) . . ?
C40 N7 Fe1 118.46(18) . . ?
C1 N8 C40 123.9(2) . . ?
N8 C1 N1 126.5(3) . . ?
N8 C1 C2 125.1(3) . . ?
N1 C1 C2 108.4(2) . . ?
C9 C2 C3 120.2(3) . . ?
C9 C2 C1 106.6(2) . . ?
C3 C2 C1 133.2(3) . . ?
C5 C3 C2 118.1(3) . . ?
C5 C3 C4 118.1(3) . . ?
C2 C3 C4 123.8(3) . . ?
F1 C4 F2 108.2(3) . . ?
F1 C4 F3 107.0(3) . . ?
F2 C4 F3 105.3(3) . . ?
F1 C4 C3 112.4(3) . . ?
F2 C4 C3 112.2(3) . . ?
F3 C4 C3 111.3(3) . . ?
C3 C5 C6 121.9(3) . . ?
C3 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C9 119.1(3) . . ?
C6 C7 C8 117.3(3) . . ?
C9 C7 C8 123.6(3) . . ?
F5 C8 F4 108.5(3) . . ?
F5 C8 F6 106.3(3) . . ?
F4 C8 F6 105.9(3) . . ?
F5 C8 C7 112.8(3) . . ?
F4 C8 C7 112.3(3) . . ?
F6 C8 C7 110.6(3) . . ?
C7 C9 C2 119.6(3) . . ?
C7 C9 C10 133.8(3) . . ?
C2 C9 C10 106.6(3) . . ?
N2 C10 N1 126.9(3) . . ?
N2 C10 C9 124.4(3) . . ?
N1 C10 C9 108.4(2) . . ?
N2 C11 N3 126.3(3) . . ?
N2 C11 C12 124.9(3) . . ?
N3 C11 C12 108.8(2) . . ?
C19 C12 C13 119.4(3) . . ?
C19 C12 C11 106.3(2) . . ?
C13 C12 C11 134.3(3) . . ?
C15 C13 C12 118.8(3) . . ?
C15 C13 C14 118.2(3) . . ?
C12 C13 C14 123.0(3) . . ?
F9 C14 F8 108.7(3) . . ?
F9 C14 F7 106.5(3) . . ?
F8 C14 F7 105.8(3) . . ?
F9 C14 C13 111.9(3) . . ?
F8 C14 C13 112.3(3) . . ?
F7 C14 C13 111.5(3) . . ?
C13 C15 C16 120.9(3) . . ?
C13 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C19 118.1(3) . . ?
C16 C17 C18 117.8(3) . . ?
C19 C17 C18 124.1(3) . . ?
F12 C18 F11 107.8(2) . . ?
F12 C18 F10 106.2(3) . . ?
F11 C18 F10 106.2(3) . . ?
F12 C18 C17 113.4(3) . . ?
F11 C18 C17 111.8(3) . . ?
F10 C18 C17 111.0(3) . . ?
C12 C19 C17 120.7(3) . . ?
C12 C19 C20 106.2(2) . . ?
C17 C19 C20 133.0(3) . . ?
N4 C20 N3 125.9(3) . . ?
N4 C20 C19 125.1(3) . . ?
N3 C20 C19 108.6(2) . . ?
N4 C21 N5 126.4(3) . . ?
N4 C21 C22 124.4(2) . . ?
N5 C21 C22 109.2(2) . . ?
C29 C22 C23 121.1(3) . . ?
C29 C22 C21 106.6(2) . . ?
C23 C22 C21 132.3(3) . . ?
C25 C23 C22 117.9(3) . . ?
C25 C23 C24 117.9(3) . . ?
C22 C23 C24 124.2(3) . . ?
F14 C24 F13 108.1(3) . . ?
F14 C24 F15 106.7(3) . . ?
F13 C24 F15 105.4(3) . . ?
F14 C24 C23 112.0(3) . . ?
F13 C24 C23 113.1(3) . . ?
F15 C24 C23 111.1(3) . . ?
C23 C25 C26 121.4(3) . . ?
C23 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C29 118.8(3) . . ?
C26 C27 C28 117.5(3) . . ?
C29 C27 C28 123.7(3) . . ?
F18 C28 F16 108.2(2) . . ?
F18 C28 F17 106.0(3) . . ?
F16 C28 F17 106.4(2) . . ?
F18 C28 C27 111.7(3) . . ?
F16 C28 C27 112.2(3) . . ?
F17 C28 C27 111.9(2) . . ?
C22 C29 C27 119.5(3) . . ?
C22 C29 C30 106.8(2) . . ?
C27 C29 C30 133.7(3) . . ?
N6 C30 N5 126.6(3) . . ?
N6 C30 C29 125.3(2) . . ?
N5 C30 C29 108.1(2) . . ?
N6 C31 N7 126.2(3) . . ?
N6 C31 C32 125.2(3) . . ?
N7 C31 C32 108.6(2) . . ?
C33 C32 C39 120.0(3) . . ?
C33 C32 C31 134.1(3) . . ?
C39 C32 C31 105.9(2) . . ?
C35 C33 C32 118.5(3) . . ?
C35 C33 C34 117.4(3) . . ?
C32 C33 C34 124.1(3) . . ?
F19 C34 F20 108.2(3) . . ?
F19 C34 F21 105.9(3) . . ?
F20 C34 F21 106.1(3) . . ?
F19 C34 C33 112.5(3) . . ?
F20 C34 C33 111.7(3) . . ?
F21 C34 C33 112.0(3) . . ?
C33 C35 C36 121.0(3) . . ?
C33 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C36 C37 C39 118.2(3) . . ?
C36 C37 C38 117.5(3) . . ?
C39 C37 C38 124.2(3) . . ?
F23 C38 F22 108.0(3) . . ?
F23 C38 F24 107.5(3) . . ?
F22 C38 F24 105.5(3) . . ?
F23 C38 C37 112.3(3) . . ?
F22 C38 C37 112.6(3) . . ?
F24 C38 C37 110.5(3) . . ?
C32 C39 C37 120.1(3) . . ?
C32 C39 C40 107.0(2) . . ?
C37 C39 C40 132.9(3) . . ?
N8 C40 N7 126.8(3) . . ?
N8 C40 C39 124.6(3) . . ?
N7 C40 C39 108.2(2) . . ?
C50 N9 C41 109.9(2) . . ?
C50 N9 Fe2 120.72(18) . . ?
C41 N9 Fe2 123.19(18) . . ?
C80 N10 C41 123.3(2) . . ?
C71 N11 C80 109.5(2) . . ?
C71 N11 Fe2 124.48(18) . . ?
C80 N11 Fe2 126.06(19) . . ?
C70 N12 C71 122.7(2) . . ?
C61 N13 C70 109.2(2) . . ?
C61 N13 Fe2 123.23(19) . . ?
C70 N13 Fe2 119.33(18) . . ?
C61 N14 C60 123.0(2) . . ?
C60 N15 C51 109.6(2) . . ?
C60 N15 Fe2 125.57(19) . . ?
C51 N15 Fe2 124.83(18) . . ?
C51 N16 C50 123.1(2) . . ?
N10 C41 N9 126.1(3) . . ?
N10 C41 C42 125.2(2) . . ?
N9 C41 C42 108.6(2) . . ?
C43 C42 C49 120.1(3) . . ?
C43 C42 C41 134.0(3) . . ?
C49 C42 C41 105.9(2) . . ?
C45 C43 C42 118.6(3) . . ?
C45 C43 C44 118.0(3) . . ?
C42 C43 C44 123.4(3) . . ?
F26 C44 F25 108.0(3) . . ?
F26 C44 F27 106.2(3) . . ?
F25 C44 F27 106.1(3) . . ?
F26 C44 C43 112.7(3) . . ?
F25 C44 C43 111.8(3) . . ?
F27 C44 C43 111.6(3) . . ?
C43 C45 C46 121.6(3) . . ?
C43 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C49 118.4(3) . . ?
C46 C47 C48 117.9(3) . . ?
C49 C47 C48 123.7(3) . . ?
F28 C48 F29 108.0(3) . . ?
F28 C48 F30 105.9(3) . . ?
F29 C48 F30 106.7(3) . . ?
F28 C48 C47 112.6(3) . . ?
F29 C48 C47 112.0(3) . . ?
F30 C48 C47 111.2(3) . . ?
C42 C49 C47 119.7(3) . . ?
C42 C49 C50 106.9(2) . . ?
C47 C49 C50 133.4(3) . . ?
N16 C50 N9 126.4(3) . . ?
N16 C50 C49 125.0(3) . . ?
N9 C50 C49 108.3(2) . . ?
N16 C51 N15 126.7(3) . . ?
N16 C51 C52 124.7(3) . . ?
N15 C51 C52 108.6(2) . . ?
C59 C52 C53 120.1(3) . . ?
C59 C52 C51 106.1(2) . . ?
C53 C52 C51 133.8(3) . . ?
C55 C53 C52 118.4(3) . . ?
C55 C53 C54 117.7(3) . . ?
C52 C53 C54 123.9(3) . . ?
F32 C54 F31 108.0(3) . . ?
F32 C54 F33 106.2(3) . . ?
F31 C54 F33 105.7(3) . . ?
F32 C54 C53 112.7(3) . . ?
F31 C54 C53 112.4(3) . . ?
F33 C54 C53 111.4(3) . . ?
C53 C55 C56 121.3(3) . . ?
C53 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C57 C56 C55 121.4(3) . . ?
C57 C56 H56A 119.3 . . ?
C55 C56 H56A 119.3 . . ?
C56 C57 C59 118.2(3) . . ?
C56 C57 C58 117.9(3) . . ?
C59 C57 C58 123.9(3) . . ?
F35 C58 F36 108.9(3) . . ?
F35 C58 F34 106.2(3) . . ?
F36 C58 F34 105.9(3) . . ?
F35 C58 C57 112.2(3) . . ?
F36 C58 C57 112.8(3) . . ?
F34 C58 C57 110.6(3) . . ?
C52 C59 C57 120.3(3) . . ?
C52 C59 C60 106.7(2) . . ?
C57 C59 C60 133.0(3) . . ?
N14 C60 N15 127.3(3) . . ?
N14 C60 C59 123.6(3) . . ?
N15 C60 C59 108.8(2) . . ?
N14 C61 N13 125.8(3) . . ?
N14 C61 C62 125.2(3) . . ?
N13 C61 C62 109.0(2) . . ?
C69 C62 C63 119.7(3) . . ?
C69 C62 C61 106.4(2) . . ?
C63 C62 C61 133.9(3) . . ?
C65 C63 C62 118.2(3) . . ?
C65 C63 C64 118.3(3) . . ?
C62 C63 C64 123.5(3) . . ?
F39 C64 F38 107.9(3) . . ?
F39 C64 F37 106.0(3) . . ?
F38 C64 F37 105.6(3) . . ?
F39 C64 C63 112.7(3) . . ?
F38 C64 C63 112.4(3) . . ?
F37 C64 C63 111.8(3) . . ?
C63 C65 C66 121.8(3) . . ?
C63 C65 H65A 119.1 . . ?
C66 C65 H65A 119.1 . . ?
C67 C66 C65 121.4(3) . . ?
C67 C66 H66A 119.3 . . ?
C65 C66 H66A 119.3 . . ?
C66 C67 C69 117.9(3) . . ?
C66 C67 C68 117.5(3) . . ?
C69 C67 C68 124.6(3) . . ?
F42 C68 F41 106.5(3) . . ?
F42 C68 F40 107.5(3) . . ?
F41 C68 F40 105.4(3) . . ?
F42 C68 C67 112.8(3) . . ?
F41 C68 C67 111.4(3) . . ?
F40 C68 C67 112.7(3) . . ?
C62 C69 C67 120.7(3) . . ?
C62 C69 C70 106.4(2) . . ?
C67 C69 C70 132.9(3) . . ?
N12 C70 N13 126.3(3) . . ?
N12 C70 C69 124.7(3) . . ?
N13 C70 C69 108.7(2) . . ?
N12 C71 N11 126.7(3) . . ?
N12 C71 C72 124.2(3) . . ?
N11 C71 C72 109.1(2) . . ?
C79 C72 C73 120.6(3) . . ?
C79 C72 C71 106.1(2) . . ?
C73 C72 C71 133.4(3) . . ?
C75 C73 C72 117.9(3) . . ?
C75 C73 C74 118.4(3) . . ?
C72 C73 C74 123.6(3) . . ?
F45 C74 F43 107.8(3) . . ?
F45 C74 F44 106.2(3) . . ?
F43 C74 F44 106.2(3) . . ?
F45 C74 C73 111.7(3) . . ?
F43 C74 C73 112.5(3) . . ?
F44 C74 C73 112.0(3) . . ?
C76 C75 C73 121.6(3) . . ?
C76 C75 H75A 119.2 . . ?
C73 C75 H75A 119.2 . . ?
C77 C76 C75 121.6(3) . . ?
C77 C76 H76A 119.2 . . ?
C75 C76 H76A 119.2 . . ?
C76 C77 C79 118.4(3) . . ?
C76 C77 C78 118.6(3) . . ?
C79 C77 C78 123.0(3) . . ?
F48 C78 F46 108.4(3) . . ?
F48 C78 F47 106.3(2) . . ?
F46 C78 F47 106.0(3) . . ?
F48 C78 C77 112.4(3) . . ?
F46 C78 C77 111.8(2) . . ?
F47 C78 C77 111.6(3) . . ?
C72 C79 C77 119.8(3) . . ?
C72 C79 C80 106.6(2) . . ?
C77 C79 C80 133.5(3) . . ?
N10 C80 N11 126.7(2) . . ?
N10 C80 C79 124.5(3) . . ?
N11 C80 C79 108.5(2) . . ?
C86 C81 C82 117.4(4) . . ?
C86 C81 C87 121.7(5) . . ?
C82 C81 C87 120.9(5) . . ?
C83 C82 C81 120.1(5) . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C84 C83 C82 122.0(5) . . ?
C84 C83 H83A 119.0 . . ?
C82 C83 H83A 119.0 . . ?
C85 C84 C83 118.1(5) . . ?
C85 C84 H84A 121.0 . . ?
C83 C84 H84A 121.0 . . ?
C84 C85 C86 121.8(5) . . ?
C84 C85 H85A 119.1 . . ?
C86 C85 H85A 119.1 . . ?
C85 C86 C81 120.6(5) . . ?
C85 C86 H86A 119.7 . . ?
C81 C86 H86A 119.7 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 120.0 . . ?
C89 C88 C94 114.9 . . ?
C93 C88 C94 124.6 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C88 120.0 . . ?
C92 C93 H93 120.0 . . ?
C88 C93 H93 120.0 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C89' C88' C93' 120.0 . . ?
C89' C88' C94' 113.4 . . ?
C93' C88' C94' 126.6 . . ?
C88' C89' C90' 120.0 . . ?
C88' C89' H89' 120.0 . . ?
C90' C89' H89' 120.0 . . ?
C91' C90' C89' 120.0 . . ?
C91' C90' H90' 120.0 . . ?
C89' C90' H90' 120.0 . . ?
C90' C91' C92' 120.0 . . ?
C90' C91' H91' 120.0 . . ?
C92' C91' H91' 120.0 . . ?
C93' C92' C91' 120.0 . . ?
C93' C92' H92' 120.0 . . ?
C91' C92' H92' 120.0 . . ?
C92' C93' C88' 120.0 . . ?
C92' C93' H93' 120.0 . . ?
C88' C93' H93' 120.0 . . ?
C88' C94' H94D 109.5 . . ?
C88' C94' H94E 109.5 . . ?
H94D C94' H94E 109.5 . . ?
C88' C94' H94F 109.5 . . ?
H94D C94' H94F 109.5 . . ?
H94E C94' H94F 109.5 . . ?
C89" C88" C93" 120.0 . . ?
C89" C88" C94" 117.7(6) . . ?
C93" C88" C94" 122.3(6) . . ?
C88" C89" C90" 120.0 . . ?
C88" C89" H89" 120.0 . . ?
C90" C89" H89" 120.0 . . ?
C91" C90" C89" 120.0 . . ?
C91" C90" H90" 120.0 . . ?
C89" C90" H90" 120.0 . . ?
C92" C91" C90" 120.0 . . ?
C92" C91" H91" 120.0 . . ?
C90" C91" H91" 120.0 . . ?
C91" C92" C93" 120.0 . . ?
C91" C92" H92" 120.0 . . ?
C93" C92" H92" 120.0 . . ?
C92" C93" C88" 120.0 . . ?
C92" C93" H93" 120.0 . . ?
C88" C93" H93" 120.0 . . ?
C88" C94" H94G 109.5 . . ?
C88" C94" H94H 109.5 . . ?
H94G C94" H94H 109.5 . . ?
C88" C94" H94I 109.5 . . ?
H94G C94" H94I 109.5 . . ?
H94H C94" H94I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.7626(19) . ?
Fe1 N7 2.031(2) . ?
Fe1 N3 2.033(2) . ?
Fe1 N1 2.046(2) . ?
Fe1 N5 2.046(2) . ?
Fe2 O1 1.7691(19) . ?
Fe2 N13 2.030(2) . ?
Fe2 N9 2.034(2) . ?
Fe2 N11 2.047(2) . ?
Fe2 N15 2.047(2) . ?
N1 C10 1.376(4) . ?
N1 C1 1.376(3) . ?
N2 C11 1.330(4) . ?
N2 C10 1.338(4) . ?
N3 C11 1.367(4) . ?
N3 C20 1.381(4) . ?
N4 C20 1.324(4) . ?
N4 C21 1.331(4) . ?
N5 C21 1.373(3) . ?
N5 C30 1.384(3) . ?
N6 C30 1.327(3) . ?
N6 C31 1.334(4) . ?
N7 C31 1.372(4) . ?
N7 C40 1.377(4) . ?
N8 C1 1.326(4) . ?
N8 C40 1.327(4) . ?
C1 C2 1.468(4) . ?
C2 C9 1.409(4) . ?
C2 C3 1.422(4) . ?
C3 C5 1.372(4) . ?
C3 C4 1.493(4) . ?
C4 F1 1.321(4) . ?
C4 F2 1.332(4) . ?
C4 F3 1.342(4) . ?
C5 C6 1.390(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(5) . ?
C6 H6A 0.9500 . ?
C7 C9 1.408(4) . ?
C7 C8 1.501(5) . ?
C8 F5 1.326(4) . ?
C8 F4 1.336(4) . ?
C8 F6 1.351(4) . ?
C9 C10 1.468(4) . ?
C11 C12 1.477(4) . ?
C12 C19 1.408(4) . ?
C12 C13 1.409(4) . ?
C13 C15 1.383(4) . ?
C13 C14 1.502(4) . ?
C14 F9 1.328(4) . ?
C14 F8 1.333(4) . ?
C14 F7 1.345(4) . ?
C15 C16 1.392(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16A 0.9500 . ?
C17 C19 1.409(4) . ?
C17 C18 1.498(4) . ?
C18 F12 1.331(4) . ?
C18 F11 1.338(4) . ?
C18 F10 1.342(3) . ?
C19 C20 1.471(4) . ?
C21 C22 1.466(4) . ?
C22 C29 1.402(4) . ?
C22 C23 1.411(4) . ?
C23 C25 1.382(4) . ?
C23 C24 1.500(4) . ?
C24 F14 1.325(4) . ?
C24 F13 1.341(4) . ?
C24 F15 1.343(4) . ?
C25 C26 1.388(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26A 0.9500 . ?
C27 C29 1.411(4) . ?
C27 C28 1.494(4) . ?
C28 F18 1.335(4) . ?
C28 F16 1.335(4) . ?
C28 F17 1.344(3) . ?
C29 C30 1.479(4) . ?
C31 C32 1.480(4) . ?
C32 C33 1.407(4) . ?
C32 C39 1.408(4) . ?
C33 C35 1.385(4) . ?
C33 C34 1.497(4) . ?
C34 F19 1.334(4) . ?
C34 F20 1.339(4) . ?
C34 F21 1.344(3) . ?
C35 C36 1.388(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(4) . ?
C36 H36A 0.9500 . ?
C37 C39 1.414(4) . ?
C37 C38 1.503(5) . ?
C38 F23 1.325(4) . ?
C38 F22 1.331(4) . ?
C38 F24 1.337(4) . ?
C39 C40 1.468(4) . ?
N9 C50 1.371(4) . ?
N9 C41 1.372(3) . ?
N10 C80 1.330(4) . ?
N10 C41 1.332(4) . ?
N11 C71 1.365(4) . ?
N11 C80 1.370(3) . ?
N12 C70 1.327(4) . ?
N12 C71 1.335(4) . ?
N13 C61 1.368(4) . ?
N13 C70 1.375(4) . ?
N14 C61 1.331(4) . ?
N14 C60 1.333(4) . ?
N15 C60 1.365(3) . ?
N15 C51 1.374(4) . ?
N16 C51 1.330(4) . ?
N16 C50 1.330(4) . ?
C41 C42 1.476(4) . ?
C42 C43 1.408(4) . ?
C42 C49 1.412(4) . ?
C43 C45 1.376(4) . ?
C43 C44 1.504(4) . ?
C44 F26 1.336(4) . ?
C44 F25 1.340(4) . ?
C44 F27 1.346(4) . ?
C45 C46 1.383(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46A 0.9500 . ?
C47 C49 1.418(4) . ?
C47 C48 1.497(4) . ?
C48 F28 1.333(4) . ?
C48 F29 1.335(4) . ?
C48 F30 1.338(4) . ?
C49 C50 1.468(4) . ?
C51 C52 1.475(4) . ?
C52 C59 1.405(4) . ?
C52 C53 1.412(4) . ?
C53 C55 1.384(4) . ?
C53 C54 1.495(5) . ?
C54 F32 1.329(4) . ?
C54 F31 1.343(4) . ?
C54 F33 1.348(4) . ?
C55 C56 1.388(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.382(4) . ?
C56 H56A 0.9500 . ?
C57 C59 1.413(4) . ?
C57 C58 1.495(5) . ?
C58 F35 1.332(4) . ?
C58 F36 1.333(4) . ?
C58 F34 1.346(4) . ?
C59 C60 1.468(4) . ?
C61 C62 1.470(4) . ?
C62 C69 1.405(4) . ?
C62 C63 1.414(4) . ?
C63 C65 1.378(4) . ?
C63 C64 1.493(5) . ?
C64 F39 1.330(4) . ?
C64 F38 1.342(4) . ?
C64 F37 1.348(4) . ?
C65 C66 1.382(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.380(4) . ?
C66 H66A 0.9500 . ?
C67 C69 1.412(4) . ?
C67 C68 1.492(5) . ?
C68 F42 1.336(4) . ?
C68 F41 1.340(4) . ?
C68 F40 1.340(4) . ?
C69 C70 1.469(4) . ?
C71 C72 1.472(4) . ?
C72 C79 1.403(4) . ?
C72 C73 1.411(4) . ?
C73 C75 1.383(4) . ?
C73 C74 1.492(4) . ?
C74 F45 1.335(4) . ?
C74 F43 1.339(4) . ?
C74 F44 1.341(4) . ?
C75 C76 1.381(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.377(4) . ?
C76 H76A 0.9500 . ?
C77 C79 1.413(4) . ?
C77 C78 1.491(4) . ?
C78 F48 1.332(4) . ?
C78 F46 1.335(4) . ?
C78 F47 1.352(3) . ?
C79 C80 1.473(4) . ?
C81 C86 1.384(6) . ?
C81 C82 1.388(6) . ?
C81 C87 1.458(6) . ?
C82 C83 1.375(7) . ?
C82 H82A 0.9500 . ?
C83 C84 1.362(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.349(7) . ?
C84 H84A 0.9500 . ?
C85 C86 1.376(7) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C88 C94 1.4597 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C88' C89' 1.3900 . ?
C88' C93' 1.3900 . ?
C88' C94' 1.4257 . ?
C89' C90' 1.3900 . ?
C89' H89' 0.9500 . ?
C90' C91' 1.3900 . ?
C90' H90' 0.9500 . ?
C91' C92' 1.3900 . ?
C91' H91' 0.9500 . ?
C92' C93' 1.3900 . ?
C92' H92' 0.9500 . ?
C93' H93' 0.9500 . ?
C94' H94D 0.9800 . ?
C94' H94E 0.9800 . ?
C94' H94F 0.9800 . ?
C88" C89" 1.3900 . ?
C88" C93" 1.3900 . ?
C88" C94" 1.417(8) . ?
C89" C90" 1.3900 . ?
C89" H89" 0.9500 . ?
C90" C91" 1.3900 . ?
C90" H90" 0.9500 . ?
C91" C92" 1.3900 . ?
C91" H91" 0.9500 . ?
C92" C93" 1.3900 . ?
C92" H92" 0.9500 . ?
C93" H93" 0.9500 . ?
C94" H94G 0.9800 . ?
C94" H94H 0.9800 . ?
C94" H94I 0.9800 . ?
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
N7 Fe1 O1 Fe2 158(5) . . . . ?
N3 Fe1 O1 Fe2 -21(5) . . . . ?
N1 Fe1 O1 Fe2 68(5) . . . . ?
N5 Fe1 O1 Fe2 -112(5) . . . . ?
N13 Fe2 O1 Fe1 142(5) . . . . ?
N9 Fe2 O1 Fe1 -37(5) . . . . ?
N11 Fe2 O1 Fe1 53(5) . . . . ?
N15 Fe2 O1 Fe1 -128(5) . . . . ?
O1 Fe1 N1 C10 -94.9(2) . . . . ?
N7 Fe1 N1 C10 161.8(2) . . . . ?
N3 Fe1 N1 C10 8.7(2) . . . . ?
N5 Fe1 N1 C10 85.1(3) . . . . ?
O1 Fe1 N1 C1 76.7(2) . . . . ?
N7 Fe1 N1 C1 -26.6(2) . . . . ?
N3 Fe1 N1 C1 -179.6(2) . . . . ?
N5 Fe1 N1 C1 -103.3(2) . . . . ?
O1 Fe1 N3 C11 79.5(2) . . . . ?
N7 Fe1 N3 C11 -98.0(3) . . . . ?
N1 Fe1 N3 C11 -24.1(2) . . . . ?
N5 Fe1 N3 C11 -171.9(2) . . . . ?
O1 Fe1 N3 C20 -69.3(2) . . . . ?
N7 Fe1 N3 C20 113.1(2) . . . . ?
N1 Fe1 N3 C20 -173.0(2) . . . . ?
N5 Fe1 N3 C20 39.3(2) . . . . ?
O1 Fe1 N5 C21 82.2(2) . . . . ?
N7 Fe1 N5 C21 -174.6(2) . . . . ?
N3 Fe1 N5 C21 -21.6(2) . . . . ?
N1 Fe1 N5 C21 -97.8(3) . . . . ?
O1 Fe1 N5 C30 -94.6(2) . . . . ?
N7 Fe1 N5 C30 8.6(2) . . . . ?
N3 Fe1 N5 C30 161.6(2) . . . . ?
N1 Fe1 N5 C30 85.4(3) . . . . ?
O1 Fe1 N7 C31 84.8(2) . . . . ?
N3 Fe1 N7 C31 -97.6(3) . . . . ?
N1 Fe1 N7 C31 -171.3(2) . . . . ?
N5 Fe1 N7 C31 -23.7(2) . . . . ?
O1 Fe1 N7 C40 -64.0(2) . . . . ?
N3 Fe1 N7 C40 113.5(2) . . . . ?
N1 Fe1 N7 C40 39.8(2) . . . . ?
N5 Fe1 N7 C40 -172.5(2) . . . . ?
C40 N8 C1 N1 13.6(4) . . . . ?
C40 N8 C1 C2 -166.5(3) . . . . ?
C10 N1 C1 N8 178.5(3) . . . . ?
Fe1 N1 C1 N8 5.6(4) . . . . ?
C10 N1 C1 C2 -1.4(3) . . . . ?
Fe1 N1 C1 C2 -174.32(18) . . . . ?
N8 C1 C2 C9 177.7(3) . . . . ?
N1 C1 C2 C9 -2.4(3) . . . . ?
N8 C1 C2 C3 -2.1(5) . . . . ?
N1 C1 C2 C3 177.8(3) . . . . ?
C9 C2 C3 C5 -0.3(4) . . . . ?
C1 C2 C3 C5 179.4(3) . . . . ?
C9 C2 C3 C4 176.9(3) . . . . ?
C1 C2 C3 C4 -3.4(5) . . . . ?
C5 C3 C4 F1 118.0(3) . . . . ?
C2 C3 C4 F1 -59.1(4) . . . . ?
C5 C3 C4 F2 -119.7(3) . . . . ?
C2 C3 C4 F2 63.1(4) . . . . ?
C5 C3 C4 F3 -2.0(4) . . . . ?
C2 C3 C4 F3 -179.1(3) . . . . ?
C2 C3 C5 C6 -3.2(5) . . . . ?
C4 C3 C5 C6 179.5(3) . . . . ?
C3 C5 C6 C7 2.4(6) . . . . ?
C5 C6 C7 C9 2.0(6) . . . . ?
C5 C6 C7 C8 -177.0(3) . . . . ?
C6 C7 C8 F5 -100.2(4) . . . . ?
C9 C7 C8 F5 80.8(4) . . . . ?
C6 C7 C8 F4 136.8(3) . . . . ?
C9 C7 C8 F4 -42.1(5) . . . . ?
C6 C7 C8 F6 18.7(5) . . . . ?
C9 C7 C8 F6 -160.2(3) . . . . ?
C6 C7 C9 C2 -5.4(5) . . . . ?
C8 C7 C9 C2 173.5(3) . . . . ?
C6 C7 C9 C10 174.3(3) . . . . ?
C8 C7 C9 C10 -6.8(6) . . . . ?
C3 C2 C9 C7 4.6(5) . . . . ?
C1 C2 C9 C7 -175.2(3) . . . . ?
C3 C2 C9 C10 -175.2(3) . . . . ?
C1 C2 C9 C10 5.0(3) . . . . ?
C11 N2 C10 N1 -6.6(5) . . . . ?
C11 N2 C10 C9 -178.7(3) . . . . ?
C1 N1 C10 N2 -168.5(3) . . . . ?
Fe1 N1 C10 N2 4.0(4) . . . . ?
C1 N1 C10 C9 4.6(3) . . . . ?
Fe1 N1 C10 C9 177.15(19) . . . . ?
C7 C9 C10 N2 -12.4(5) . . . . ?
C2 C9 C10 N2 167.3(3) . . . . ?
C7 C9 C10 N1 174.2(3) . . . . ?
C2 C9 C10 N1 -6.0(3) . . . . ?
C10 N2 C11 N3 -11.7(4) . . . . ?
C10 N2 C11 C12 168.9(3) . . . . ?
C20 N3 C11 N2 -178.0(3) . . . . ?
Fe1 N3 C11 N2 30.7(4) . . . . ?
C20 N3 C11 C12 1.5(3) . . . . ?
Fe1 N3 C11 C12 -149.82(19) . . . . ?
N2 C11 C12 C19 -176.4(3) . . . . ?
N3 C11 C12 C19 4.1(3) . . . . ?
N2 C11 C12 C13 2.4(5) . . . . ?
N3 C11 C12 C13 -177.1(3) . . . . ?
C19 C12 C13 C15 2.8(4) . . . . ?
C11 C12 C13 C15 -175.9(3) . . . . ?
C19 C12 C13 C14 -176.7(3) . . . . ?
C11 C12 C13 C14 4.6(5) . . . . ?
C15 C13 C14 F9 -122.0(3) . . . . ?
C12 C13 C14 F9 57.5(4) . . . . ?
C15 C13 C14 F8 115.6(3) . . . . ?
C12 C13 C14 F8 -64.9(4) . . . . ?
C15 C13 C14 F7 -2.9(4) . . . . ?
C12 C13 C14 F7 176.6(3) . . . . ?
C12 C13 C15 C16 3.0(5) . . . . ?
C14 C13 C15 C16 -177.5(3) . . . . ?
C13 C15 C16 C17 -4.6(5) . . . . ?
C15 C16 C17 C19 0.2(5) . . . . ?
C15 C16 C17 C18 177.2(3) . . . . ?
C16 C17 C18 F12 -143.2(3) . . . . ?
C19 C17 C18 F12 33.7(4) . . . . ?
C16 C17 C18 F11 94.7(3) . . . . ?
C19 C17 C18 F11 -88.5(4) . . . . ?
C16 C17 C18 F10 -23.8(4) . . . . ?
C19 C17 C18 F10 153.1(3) . . . . ?
C13 C12 C19 C17 -7.2(4) . . . . ?
C11 C12 C19 C17 171.8(3) . . . . ?
C13 C12 C19 C20 173.3(3) . . . . ?
C11 C12 C19 C20 -7.7(3) . . . . ?
C16 C17 C19 C12 5.6(4) . . . . ?
C18 C17 C19 C12 -171.2(3) . . . . ?
C16 C17 C19 C20 -175.0(3) . . . . ?
C18 C17 C19 C20 8.2(5) . . . . ?
C21 N4 C20 N3 7.1(5) . . . . ?
C21 N4 C20 C19 178.1(3) . . . . ?
C11 N3 C20 N4 165.9(3) . . . . ?
Fe1 N3 C20 N4 -40.7(4) . . . . ?
C11 N3 C20 C19 -6.4(3) . . . . ?
Fe1 N3 C20 C19 147.06(19) . . . . ?
C12 C19 C20 N4 -163.5(3) . . . . ?
C17 C19 C20 N4 17.1(5) . . . . ?
C12 C19 C20 N3 8.9(3) . . . . ?
C17 C19 C20 N3 -170.5(3) . . . . ?
C20 N4 C21 N5 16.4(5) . . . . ?
C20 N4 C21 C22 -166.0(3) . . . . ?
C30 N5 C21 N4 176.0(3) . . . . ?
Fe1 N5 C21 N4 -1.3(4) . . . . ?
C30 N5 C21 C22 -1.9(3) . . . . ?
Fe1 N5 C21 C22 -179.24(18) . . . . ?
N4 C21 C22 C29 -178.3(3) . . . . ?
N5 C21 C22 C29 -0.3(3) . . . . ?
N4 C21 C22 C23 2.9(5) . . . . ?
N5 C21 C22 C23 -179.1(3) . . . . ?
C29 C22 C23 C25 2.3(4) . . . . ?
C21 C22 C23 C25 -179.1(3) . . . . ?
C29 C22 C23 C24 179.8(3) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C25 C23 C24 F14 108.5(3) . . . . ?
C22 C23 C24 F14 -69.0(4) . . . . ?
C25 C23 C24 F13 -129.1(3) . . . . ?
C22 C23 C24 F13 53.5(4) . . . . ?
C25 C23 C24 F15 -10.8(4) . . . . ?
C22 C23 C24 F15 171.7(3) . . . . ?
C22 C23 C25 C26 -3.2(5) . . . . ?
C24 C23 C25 C26 179.2(3) . . . . ?
C23 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 C29 2.0(5) . . . . ?
C25 C26 C27 C28 -176.1(3) . . . . ?
C26 C27 C28 F18 -111.0(3) . . . . ?
C29 C27 C28 F18 70.9(4) . . . . ?
C26 C27 C28 F16 127.2(3) . . . . ?
C29 C27 C28 F16 -50.9(4) . . . . ?
C26 C27 C28 F17 7.7(4) . . . . ?
C29 C27 C28 F17 -170.4(3) . . . . ?
C23 C22 C29 C27 0.7(4) . . . . ?
C21 C22 C29 C27 -178.2(3) . . . . ?
C23 C22 C29 C30 -178.8(3) . . . . ?
C21 C22 C29 C30 2.3(3) . . . . ?
C26 C27 C29 C22 -2.8(4) . . . . ?
C28 C27 C29 C22 175.2(3) . . . . ?
C26 C27 C29 C30 176.4(3) . . . . ?
C28 C27 C29 C30 -5.5(5) . . . . ?
C31 N6 C30 N5 -7.1(5) . . . . ?
C31 N6 C30 C29 177.2(3) . . . . ?
C21 N5 C30 N6 -172.9(3) . . . . ?
Fe1 N5 C30 N6 4.3(4) . . . . ?
C21 N5 C30 C29 3.4(3) . . . . ?
Fe1 N5 C30 C29 -179.44(18) . . . . ?
C22 C29 C30 N6 172.8(3) . . . . ?
C27 C29 C30 N6 -6.6(5) . . . . ?
C22 C29 C30 N5 -3.5(3) . . . . ?
C27 C29 C30 N5 177.1(3) . . . . ?
C30 N6 C31 N7 -10.9(4) . . . . ?
C30 N6 C31 C32 169.3(3) . . . . ?
C40 N7 C31 N6 -179.0(3) . . . . ?
Fe1 N7 C31 N6 29.8(4) . . . . ?
C40 N7 C31 C32 0.8(3) . . . . ?
Fe1 N7 C31 C32 -150.32(19) . . . . ?
N6 C31 C32 C33 1.3(5) . . . . ?
N7 C31 C32 C33 -178.6(3) . . . . ?
N6 C31 C32 C39 -176.4(3) . . . . ?
N7 C31 C32 C39 3.7(3) . . . . ?
C39 C32 C33 C35 0.4(5) . . . . ?
C31 C32 C33 C35 -177.0(3) . . . . ?
C39 C32 C33 C34 178.1(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C35 C33 C34 F19 -122.9(3) . . . . ?
C32 C33 C34 F19 59.4(4) . . . . ?
C35 C33 C34 F20 115.2(3) . . . . ?
C32 C33 C34 F20 -62.5(4) . . . . ?
C35 C33 C34 F21 -3.7(4) . . . . ?
C32 C33 C34 F21 178.6(3) . . . . ?
C32 C33 C35 C36 3.9(5) . . . . ?
C34 C33 C35 C36 -173.9(3) . . . . ?
C33 C35 C36 C37 -2.8(6) . . . . ?
C35 C36 C37 C39 -2.7(5) . . . . ?
C35 C36 C37 C38 174.5(3) . . . . ?
C36 C37 C38 F23 95.8(4) . . . . ?
C39 C37 C38 F23 -87.2(4) . . . . ?
C36 C37 C38 F22 -141.9(3) . . . . ?
C39 C37 C38 F22 35.1(5) . . . . ?
C36 C37 C38 F24 -24.2(5) . . . . ?
C39 C37 C38 F24 152.8(3) . . . . ?
C33 C32 C39 C37 -5.9(4) . . . . ?
C31 C32 C39 C37 172.2(3) . . . . ?
C33 C32 C39 C40 175.4(3) . . . . ?
C31 C32 C39 C40 -6.5(3) . . . . ?
C36 C37 C39 C32 7.0(5) . . . . ?
C38 C37 C39 C32 -169.9(3) . . . . ?
C36 C37 C39 C40 -174.8(3) . . . . ?
C38 C37 C39 C40 8.3(6) . . . . ?
C1 N8 C40 N7 4.6(4) . . . . ?
C1 N8 C40 C39 177.3(3) . . . . ?
C31 N7 C40 N8 168.8(3) . . . . ?
Fe1 N7 C40 N8 -37.8(4) . . . . ?
C31 N7 C40 C39 -4.9(3) . . . . ?
Fe1 N7 C40 C39 148.47(19) . . . . ?
C32 C39 C40 N8 -166.7(3) . . . . ?
C37 C39 C40 N8 14.9(5) . . . . ?
C32 C39 C40 N7 7.2(3) . . . . ?
C37 C39 C40 N7 -171.2(3) . . . . ?
O1 Fe2 N9 C50 -71.5(2) . . . . ?
N13 Fe2 N9 C50 109.7(3) . . . . ?
N11 Fe2 N9 C50 -176.6(2) . . . . ?
N15 Fe2 N9 C50 35.9(2) . . . . ?
O1 Fe2 N9 C41 77.9(2) . . . . ?
N13 Fe2 N9 C41 -100.9(3) . . . . ?
N11 Fe2 N9 C41 -27.2(2) . . . . ?
N15 Fe2 N9 C41 -174.7(2) . . . . ?
O1 Fe2 N11 C71 81.4(2) . . . . ?
N13 Fe2 N11 C71 -20.1(2) . . . . ?
N9 Fe2 N11 C71 -173.6(2) . . . . ?
N15 Fe2 N11 C71 -96.8(3) . . . . ?
O1 Fe2 N11 C80 -97.8(2) . . . . ?
N13 Fe2 N11 C80 160.7(2) . . . . ?
N9 Fe2 N11 C80 7.3(2) . . . . ?
N15 Fe2 N11 C80 84.0(3) . . . . ?
O1 Fe2 N13 C61 78.8(2) . . . . ?
N9 Fe2 N13 C61 -102.4(3) . . . . ?
N11 Fe2 N13 C61 -176.2(2) . . . . ?
N15 Fe2 N13 C61 -28.7(2) . . . . ?
O1 Fe2 N13 C70 -66.3(2) . . . . ?
N9 Fe2 N13 C70 112.5(2) . . . . ?
N11 Fe2 N13 C70 38.7(2) . . . . ?
N15 Fe2 N13 C70 -173.8(2) . . . . ?
O1 Fe2 N15 C60 -92.8(2) . . . . ?
N13 Fe2 N15 C60 8.8(2) . . . . ?
N9 Fe2 N15 C60 162.2(2) . . . . ?
N11 Fe2 N15 C60 85.4(3) . . . . ?
O1 Fe2 N15 C51 86.6(2) . . . . ?
N13 Fe2 N15 C51 -171.8(2) . . . . ?
N9 Fe2 N15 C51 -18.3(2) . . . . ?
N11 Fe2 N15 C51 -95.2(3) . . . . ?
C80 N10 C41 N9 -12.6(4) . . . . ?
C80 N10 C41 C42 171.8(3) . . . . ?
C50 N9 C41 N10 -172.2(3) . . . . ?
Fe2 N9 C41 N10 35.5(4) . . . . ?
C50 N9 C41 C42 4.0(3) . . . . ?
Fe2 N9 C41 C42 -148.30(19) . . . . ?
N10 C41 C42 C43 -4.9(5) . . . . ?
N9 C41 C42 C43 178.9(3) . . . . ?
N10 C41 C42 C49 175.9(3) . . . . ?
N9 C41 C42 C49 -0.3(3) . . . . ?
C49 C42 C43 C45 0.9(4) . . . . ?
C41 C42 C43 C45 -178.2(3) . . . . ?
C49 C42 C43 C44 -177.9(3) . . . . ?
C41 C42 C43 C44 3.0(5) . . . . ?
C45 C43 C44 F26 127.2(3) . . . . ?
C42 C43 C44 F26 -54.0(4) . . . . ?
C45 C43 C44 F25 -110.8(3) . . . . ?
C42 C43 C44 F25 68.0(4) . . . . ?
C45 C43 C44 F27 7.9(4) . . . . ?
C42 C43 C44 F27 -173.3(3) . . . . ?
C42 C43 C45 C46 1.9(5) . . . . ?
C44 C43 C45 C46 -179.3(3) . . . . ?
C43 C45 C46 C47 -2.1(5) . . . . ?
C45 C46 C47 C49 -0.5(5) . . . . ?
C45 C46 C47 C48 179.2(3) . . . . ?
C46 C47 C48 F28 -135.4(3) . . . . ?
C49 C47 C48 F28 44.4(5) . . . . ?
C46 C47 C48 F29 102.6(4) . . . . ?
C49 C47 C48 F29 -77.6(4) . . . . ?
C46 C47 C48 F30 -16.6(5) . . . . ?
C49 C47 C48 F30 163.1(3) . . . . ?
C43 C42 C49 C47 -3.5(4) . . . . ?
C41 C42 C49 C47 175.9(3) . . . . ?
C43 C42 C49 C50 177.5(3) . . . . ?
C41 C42 C49 C50 -3.1(3) . . . . ?
C46 C47 C49 C42 3.3(4) . . . . ?
C48 C47 C49 C42 -176.5(3) . . . . ?
C46 C47 C49 C50 -178.0(3) . . . . ?
C48 C47 C49 C50 2.2(5) . . . . ?
C51 N16 C50 N9 8.2(4) . . . . ?
C51 N16 C50 C49 -178.7(3) . . . . ?
C41 N9 C50 N16 168.1(3) . . . . ?
Fe2 N9 C50 N16 -38.8(4) . . . . ?
C41 N9 C50 C49 -6.0(3) . . . . ?
Fe2 N9 C50 C49 147.12(19) . . . . ?
C42 C49 C50 N16 -168.5(3) . . . . ?
C47 C49 C50 N16 12.6(5) . . . . ?
C42 C49 C50 N9 5.6(3) . . . . ?
C47 C49 C50 N9 -173.2(3) . . . . ?
C50 N16 C51 N15 14.6(4) . . . . ?
C50 N16 C51 C52 -167.7(3) . . . . ?
C60 N15 C51 N16 177.0(3) . . . . ?
Fe2 N15 C51 N16 -2.5(4) . . . . ?
C60 N15 C51 C52 -1.0(3) . . . . ?
Fe2 N15 C51 C52 179.42(17) . . . . ?
N16 C51 C52 C59 -179.6(3) . . . . ?
N15 C51 C52 C59 -1.5(3) . . . . ?
N16 C51 C52 C53 -1.1(5) . . . . ?
N15 C51 C52 C53 177.0(3) . . . . ?
C59 C52 C53 C55 0.9(4) . . . . ?
C51 C52 C53 C55 -177.4(3) . . . . ?
C59 C52 C53 C54 -179.5(3) . . . . ?
C51 C52 C53 C54 2.2(5) . . . . ?
C55 C53 C54 F32 112.5(3) . . . . ?
C52 C53 C54 F32 -67.1(4) . . . . ?
C55 C53 C54 F31 -125.1(3) . . . . ?
C52 C53 C54 F31 55.2(4) . . . . ?
C55 C53 C54 F33 -6.7(4) . . . . ?
C52 C53 C54 F33 173.7(3) . . . . ?
C52 C53 C55 C56 -3.7(5) . . . . ?
C54 C53 C55 C56 176.7(3) . . . . ?
C53 C55 C56 C57 1.7(5) . . . . ?
C55 C56 C57 C59 3.1(5) . . . . ?
C55 C56 C57 C58 -176.6(3) . . . . ?
C56 C57 C58 F35 -100.0(3) . . . . ?
C59 C57 C58 F35 80.4(4) . . . . ?
C56 C57 C58 F36 136.6(3) . . . . ?
C59 C57 C58 F36 -43.0(4) . . . . ?
C56 C57 C58 F34 18.3(4) . . . . ?
C59 C57 C58 F34 -161.3(3) . . . . ?
C53 C52 C59 C57 3.9(4) . . . . ?
C51 C52 C59 C57 -177.4(3) . . . . ?
C53 C52 C59 C60 -175.5(3) . . . . ?
C51 C52 C59 C60 3.2(3) . . . . ?
C56 C57 C59 C52 -5.8(4) . . . . ?
C58 C57 C59 C52 173.9(3) . . . . ?
C56 C57 C59 C60 173.4(3) . . . . ?
C58 C57 C59 C60 -7.0(5) . . . . ?
C61 N14 C60 N15 -11.8(4) . . . . ?
C61 N14 C60 C59 175.3(3) . . . . ?
C51 N15 C60 N14 -170.7(3) . . . . ?
Fe2 N15 C60 N14 8.9(4) . . . . ?
C51 N15 C60 C59 3.1(3) . . . . ?
Fe2 N15 C60 C59 -177.36(18) . . . . ?
C52 C59 C60 N14 170.0(3) . . . . ?
C57 C59 C60 N14 -9.2(5) . . . . ?
C52 C59 C60 N15 -4.0(3) . . . . ?
C57 C59 C60 N15 176.7(3) . . . . ?
C60 N14 C61 N13 -12.8(4) . . . . ?
C60 N14 C61 C62 170.2(3) . . . . ?
C70 N13 C61 N14 -175.3(3) . . . . ?
Fe2 N13 C61 N14 36.6(4) . . . . ?
C70 N13 C61 C62 2.2(3) . . . . ?
Fe2 N13 C61 C62 -145.93(19) . . . . ?
N14 C61 C62 C69 179.2(3) . . . . ?
N13 C61 C62 C69 1.7(3) . . . . ?
N14 C61 C62 C63 -2.1(5) . . . . ?
N13 C61 C62 C63 -179.6(3) . . . . ?
C69 C62 C63 C65 -0.2(4) . . . . ?
C61 C62 C63 C65 -178.8(3) . . . . ?
C69 C62 C63 C64 179.2(3) . . . . ?
C61 C62 C63 C64 0.6(5) . . . . ?
C65 C63 C64 F39 -113.1(3) . . . . ?
C62 C63 C64 F39 67.4(4) . . . . ?
C65 C63 C64 F38 124.7(3) . . . . ?
C62 C63 C64 F38 -54.7(4) . . . . ?
C65 C63 C64 F37 6.2(4) . . . . ?
C62 C63 C64 F37 -173.2(3) . . . . ?
C62 C63 C65 C66 3.6(5) . . . . ?
C64 C63 C65 C66 -175.9(3) . . . . ?
C63 C65 C66 C67 -2.0(5) . . . . ?
C65 C66 C67 C69 -2.8(5) . . . . ?
C65 C66 C67 C68 175.4(3) . . . . ?
C66 C67 C68 F42 98.3(3) . . . . ?
C69 C67 C68 F42 -83.6(4) . . . . ?
C66 C67 C68 F41 -21.4(4) . . . . ?
C69 C67 C68 F41 156.7(3) . . . . ?
C66 C67 C68 F40 -139.7(3) . . . . ?
C69 C67 C68 F40 38.4(4) . . . . ?
C63 C62 C69 C67 -4.6(4) . . . . ?
C61 C62 C69 C67 174.3(3) . . . . ?
C63 C62 C69 C70 176.5(3) . . . . ?
C61 C62 C69 C70 -4.6(3) . . . . ?
C66 C67 C69 C62 6.1(4) . . . . ?
C68 C67 C69 C62 -172.0(3) . . . . ?
C66 C67 C69 C70 -175.3(3) . . . . ?
C68 C67 C69 C70 6.6(5) . . . . ?
C71 N12 C70 N13 9.5(5) . . . . ?
C71 N12 C70 C69 -178.0(3) . . . . ?
C61 N13 C70 N12 168.4(3) . . . . ?
Fe2 N13 C70 N12 -42.1(4) . . . . ?
C61 N13 C70 C69 -5.1(3) . . . . ?
Fe2 N13 C70 C69 144.43(19) . . . . ?
C62 C69 C70 N12 -167.5(3) . . . . ?
C67 C69 C70 N12 13.7(5) . . . . ?
C62 C69 C70 N13 6.1(3) . . . . ?
C67 C69 C70 N13 -172.7(3) . . . . ?
C70 N12 C71 N11 15.1(5) . . . . ?
C70 N12 C71 C72 -165.1(3) . . . . ?
C80 N11 C71 N12 177.0(3) . . . . ?
Fe2 N11 C71 N12 -2.3(4) . . . . ?
C80 N11 C71 C72 -2.8(3) . . . . ?
Fe2 N11 C71 C72 177.90(18) . . . . ?
N12 C71 C72 C79 179.7(3) . . . . ?
N11 C71 C72 C79 -0.5(3) . . . . ?
N12 C71 C72 C73 0.4(5) . . . . ?
N11 C71 C72 C73 -179.8(3) . . . . ?
C79 C72 C73 C75 -3.4(4) . . . . ?
C71 C72 C73 C75 175.7(3) . . . . ?
C79 C72 C73 C74 173.9(3) . . . . ?
C71 C72 C73 C74 -6.9(5) . . . . ?
C75 C73 C74 F45 120.9(3) . . . . ?
C72 C73 C74 F45 -56.4(4) . . . . ?
C75 C73 C74 F43 -117.7(3) . . . . ?
C72 C73 C74 F43 65.0(4) . . . . ?
C75 C73 C74 F44 1.9(4) . . . . ?
C72 C73 C74 F44 -175.4(3) . . . . ?
C72 C73 C75 C76 0.6(5) . . . . ?
C74 C73 C75 C76 -176.9(3) . . . . ?
C73 C75 C76 C77 1.8(5) . . . . ?
C75 C76 C77 C79 -1.2(5) . . . . ?
C75 C76 C77 C78 178.2(3) . . . . ?
C76 C77 C78 F48 131.2(3) . . . . ?
C79 C77 C78 F48 -49.5(4) . . . . ?
C76 C77 C78 F46 -106.7(3) . . . . ?
C79 C77 C78 F46 72.7(4) . . . . ?
C76 C77 C78 F47 11.8(4) . . . . ?
C79 C77 C78 F47 -168.8(3) . . . . ?
C73 C72 C79 C77 4.0(4) . . . . ?
C71 C72 C79 C77 -175.3(3) . . . . ?
C73 C72 C79 C80 -177.3(3) . . . . ?
C71 C72 C79 C80 3.3(3) . . . . ?
C76 C77 C79 C72 -1.7(4) . . . . ?
C78 C77 C79 C72 179.0(3) . . . . ?
C76 C77 C79 C80 -179.9(3) . . . . ?
C78 C77 C79 C80 0.7(5) . . . . ?
C41 N10 C80 N11 -12.0(5) . . . . ?
C41 N10 C80 C79 174.8(3) . . . . ?
C71 N11 C80 N10 -169.2(3) . . . . ?
Fe2 N11 C80 N10 10.1(4) . . . . ?
C71 N11 C80 C79 4.9(3) . . . . ?
Fe2 N11 C80 C79 -175.81(18) . . . . ?
C72 C79 C80 N10 169.1(3) . . . . ?
C77 C79 C80 N10 -12.5(5) . . . . ?
C72 C79 C80 N11 -5.2(3) . . . . ?
C77 C79 C80 N11 173.3(3) . . . . ?
C86 C81 C82 C83 0.5(6) . . . . ?
C87 C81 C82 C83 -179.3(4) . . . . ?
C81 C82 C83 C84 -1.1(7) . . . . ?
C82 C83 C84 C85 0.3(8) . . . . ?
C83 C84 C85 C86 1.0(9) . . . . ?
C84 C85 C86 C81 -1.6(9) . . . . ?
C82 C81 C86 C85 0.8(7) . . . . ?
C87 C81 C86 C85 -179.3(5) . . . . ?
C93 C88 C89 C90 0.0 . . . . ?
C94 C88 C89 C90 -172.2 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C88 0.0 . . . . ?
C89 C88 C93 C92 0.0 . . . . ?
C94 C88 C93 C92 171.4 . . . . ?
C93' C88' C89' C90' 0.0 . . . . ?
C94' C88' C89' C90' -179.1 . . . . ?
C88' C89' C90' C91' 0.0 . . . . ?
C89' C90' C91' C92' 0.0 . . . . ?
C90' C91' C92' C93' 0.0 . . . . ?
C91' C92' C93' C88' 0.0 . . . . ?
C89' C88' C93' C92' 0.0 . . . . ?
C94' C88' C93' C92' 179.0 . . . . ?
C93" C88" C89" C90" 0.0 . . . . ?
C94" C88" C89" C90" 179.90(13) . . . . ?
C88" C89" C90" C91" 0.0 . . . . ?
C89" C90" C91" C92" 0.0 . . . . ?
C90" C91" C92" C93" 0.0 . . . . ?
C91" C92" C93" C88" 0.0 . . . . ?
C89" C88" C93" C92" 0.0 . . . . ?
C94" C88" C93" C92" -179.89(14) . . . . ?
