#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312477.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_4312477
loop_
_publ_author_name
'Miquel Costas'
'Clyde W. Cady'
'Sergey V. Kryatov'
'Manabendra Ray'
'Meghan J. Ryan'
'Elena V. Rybak-Akimova'
'Lawrence Que'
_publ_section_title
;
 Role of Carboxylate Bridges in Modulating Nonheme Diiron(II)/O2
 Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7519
_journal_page_last               7530
_journal_paper_doi               10.1021/ic034359a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C86 H75 B2 F5 Fe2 N8 O3'
_chemical_formula_sum            'C86 H75 B2 F5 Fe2 N8 O3'
_chemical_formula_weight         1496.86
_chemical_name_common            00388
_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                102.342(7)
_cell_angle_beta                 96.252(7)
_cell_angle_gamma                90.270(7)
_cell_formula_units_Z            2
_cell_length_a                   13.674(5)
_cell_length_b                   14.212(6)
_cell_length_c                   22.138(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_volume                     4176(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SMART Platform CCD, Bruker'
_diffrn_measurement_method       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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48709
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.828568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         18912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0465
_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 
 [0.00000+1.00000exp(2.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0500*P+(0.0496P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                10623
_reflns_number_total             18912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034359asi20030402_022428_1.cif
_cod_data_source_block           00388
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312477
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 0.24807(2) 0.33409(2) 0.652348(16) 0.02879(9) Uani 1 1 d . . .
Fe2 Fe 0.38144(2) 0.49451(2) 0.773990(16) 0.02810(9) Uani 1 1 d . . .
O1 O 0.36504(12) 0.36935(11) 0.71106(8) 0.0327(4) Uani 1 1 d . . .
O2 O 0.16892(13) 0.45779(12) 0.67317(8) 0.0394(4) Uani 1 1 d . . .
O3 O 0.24130(12) 0.55064(12) 0.76175(8) 0.0349(4) Uani 1 1 d . . .
N1 N 0.52396(14) 0.42407(14) 0.79714(9) 0.0286(4) Uani 1 1 d . . .
N2 N 0.47074(15) 0.61004(14) 0.83337(9) 0.0340(5) Uani 1 1 d . . .
N3 N 0.34093(14) 0.41476(14) 0.84157(9) 0.0318(5) Uani 1 1 d . . .
N4 N 0.33763(14) 0.20402(13) 0.62286(9) 0.0282(4) Uani 1 1 d . . .
N5 N 0.26868(15) 0.34367(14) 0.56115(9) 0.0316(5) Uani 1 1 d . . .
N6 N 0.14925(14) 0.22201(14) 0.65455(10) 0.0340(5) Uani 1 1 d . . .
F1 F -0.03026(12) 0.50820(12) 0.68702(11) 0.0737(6) Uani 1 1 d . . .
F2 F -0.15157(14) 0.65381(15) 0.67700(13) 0.1013(8) Uani 1 1 d . . .
F3 F -0.07866(15) 0.83479(13) 0.69129(10) 0.0811(6) Uani 1 1 d . . .
F4 F 0.11743(15) 0.87094(12) 0.71490(10) 0.0736(6) Uani 1 1 d . . .
F5 F 0.24035(12) 0.72767(11) 0.72492(9) 0.0580(5) Uani 1 1 d . . .
C1 C 0.43514(17) 0.29791(16) 0.71588(11) 0.0286(5) Uani 1 1 d . . .
H1A H 0.4143 0.2584 0.7449 0.034 Uiso 1 1 calc R . .
C2 C 0.53425(17) 0.34620(17) 0.74254(11) 0.0319(5) Uani 1 1 d . . .
H2A H 0.5798 0.2979 0.7548 0.038 Uiso 1 1 calc R . .
H2B H 0.5627 0.3731 0.7104 0.038 Uiso 1 1 calc R . .
C3 C 0.60238(17) 0.49970(18) 0.80829(12) 0.0356(6) Uani 1 1 d . . .
H3A H 0.6212 0.5090 0.7680 0.043 Uiso 1 1 calc R . .
H3B H 0.6612 0.4794 0.8320 0.043 Uiso 1 1 calc R . .
C4 C 0.56710(19) 0.59298(18) 0.84424(12) 0.0356(6) Uani 1 1 d . . .
C5 C 0.6309(2) 0.6608(2) 0.88370(13) 0.0464(7) Uani 1 1 d . . .
H5A H 0.6986 0.6477 0.8913 0.056 Uiso 1 1 calc R . .
C6 C 0.5946(2) 0.7480(2) 0.91193(14) 0.0550(8) Uani 1 1 d . . .
H6A H 0.6370 0.7950 0.9396 0.066 Uiso 1 1 calc R . .
C7 C 0.4968(2) 0.7659(2) 0.89961(14) 0.0499(7) Uani 1 1 d . . .
H7A H 0.4707 0.8260 0.9176 0.060 Uiso 1 1 calc R . .
C8 C 0.4372(2) 0.69484(19) 0.86047(13) 0.0424(6) Uani 1 1 d . . .
H8A H 0.3693 0.7068 0.8524 0.051 Uiso 1 1 calc R . .
C9 C 0.51528(18) 0.38880(17) 0.85455(11) 0.0318(5) Uani 1 1 d . . .
H9A H 0.5404 0.4399 0.8909 0.038 Uiso 1 1 calc R . .
H9B H 0.5575 0.3324 0.8545 0.038 Uiso 1 1 calc R . .
C10 C 0.41179(18) 0.36038(16) 0.86189(11) 0.0298(5) Uani 1 1 d . . .
C11 C 0.3916(2) 0.28570(18) 0.88967(12) 0.0410(6) Uani 1 1 d . . .
H11A H 0.4433 0.2487 0.9039 0.049 Uiso 1 1 calc R . .
C12 C 0.2952(2) 0.2655(2) 0.89646(15) 0.0554(8) Uani 1 1 d . . .
H12A H 0.2796 0.2142 0.9155 0.067 Uiso 1 1 calc R . .
C13 C 0.2218(2) 0.3204(2) 0.87538(15) 0.0562(8) Uani 1 1 d . . .
H13A H 0.1548 0.3076 0.8794 0.067 Uiso 1 1 calc R . .
C14 C 0.2477(2) 0.3946(2) 0.84816(13) 0.0433(7) Uani 1 1 d . . .
H14A H 0.1972 0.4327 0.8336 0.052 Uiso 1 1 calc R . .
C15 C 0.43881(17) 0.23268(17) 0.65220(11) 0.0315(5) Uani 1 1 d . . .
H15A H 0.4728 0.2670 0.6256 0.038 Uiso 1 1 calc R . .
H15B H 0.4763 0.1746 0.6565 0.038 Uiso 1 1 calc R . .
C16 C 0.3303(2) 0.18250(17) 0.55482(11) 0.0369(6) Uani 1 1 d . . .
H16A H 0.2747 0.1360 0.5381 0.044 Uiso 1 1 calc R . .
H16B H 0.3913 0.1514 0.5415 0.044 Uiso 1 1 calc R . .
C17 C 0.31492(17) 0.27092(17) 0.52736(11) 0.0309(5) Uani 1 1 d . . .
C18 C 0.33798(18) 0.27354(18) 0.46861(12) 0.0348(6) Uani 1 1 d . . .
H18A H 0.3707 0.2214 0.4455 0.042 Uiso 1 1 calc R . .
C19 C 0.3133(2) 0.3521(2) 0.44383(13) 0.0423(7) Uani 1 1 d . . .
H19A H 0.3275 0.3545 0.4031 0.051 Uiso 1 1 calc R . .
C20 C 0.2674(2) 0.4277(2) 0.47899(13) 0.0450(7) Uani 1 1 d . . .
H20A H 0.2509 0.4835 0.4633 0.054 Uiso 1 1 calc R . .
C21 C 0.2463(2) 0.42075(18) 0.53687(13) 0.0399(6) Uani 1 1 d . . .
H21A H 0.2145 0.4727 0.5609 0.048 Uiso 1 1 calc R . .
C22 C 0.29525(18) 0.12442(17) 0.64604(12) 0.0352(6) Uani 1 1 d . . .
H22A H 0.3265 0.1255 0.6887 0.042 Uiso 1 1 calc R . .
H22B H 0.3096 0.0621 0.6191 0.042 Uiso 1 1 calc R . .
C23 C 0.18568(18) 0.13261(17) 0.64674(12) 0.0335(6) Uani 1 1 d . . .
C24 C 0.1264(2) 0.05232(19) 0.64348(13) 0.0434(7) Uani 1 1 d . . .
H24A H 0.1529 -0.0102 0.6363 0.052 Uiso 1 1 calc R . .
C25 C 0.0277(2) 0.0643(2) 0.65085(14) 0.0515(8) Uani 1 1 d . . .
H25A H -0.0140 0.0103 0.6499 0.062 Uiso 1 1 calc R . .
C26 C -0.0092(2) 0.1553(2) 0.65955(14) 0.0503(7) Uani 1 1 d . . .
H26A H -0.0768 0.1651 0.6646 0.060 Uiso 1 1 calc R . .
C27 C 0.05318(19) 0.2324(2) 0.66079(13) 0.0429(7) Uani 1 1 d . . .
H27A H 0.0272 0.2951 0.6663 0.051 Uiso 1 1 calc R . .
C28 C 0.17954(17) 0.53315(17) 0.71512(12) 0.0308(5) Uani 1 1 d . . .
C29 C 0.10912(17) 0.61295(17) 0.70751(11) 0.0311(5) Uani 1 1 d . . .
C30 C 0.0088(2) 0.59722(19) 0.69397(14) 0.0457(7) Uani 1 1 d . . .
C31 C -0.0541(2) 0.6709(2) 0.68915(16) 0.0577(9) Uani 1 1 d . . .
C32 C -0.0179(2) 0.7629(2) 0.69646(15) 0.0542(8) Uani 1 1 d . . .
C33 C 0.0814(2) 0.78065(19) 0.70894(14) 0.0469(7) Uani 1 1 d . . .
C34 C 0.14323(19) 0.70672(19) 0.71439(12) 0.0385(6) Uani 1 1 d . . .
N7 N 0.40931(16) 0.56276(16) 0.69606(10) 0.0395(5) Uani 1 1 d . . .
C35 C 0.41528(18) 0.59569(18) 0.65433(12) 0.0349(6) Uani 1 1 d . . .
C36 C 0.4236(2) 0.6373(2) 0.60047(13) 0.0459(7) Uani 1 1 d . . .
H36A H 0.4533 0.5909 0.5687 0.069 Uiso 1 1 calc R . .
H36B H 0.4650 0.6962 0.6130 0.069 Uiso 1 1 calc R . .
H36C H 0.3580 0.6529 0.5834 0.069 Uiso 1 1 calc R . .
B1 B 0.25835(19) 0.80765(19) 0.47609(13) 0.0292(6) Uani 1 1 d . . .
B2 B 0.2703(2) 0.8322(2) 1.06078(14) 0.0344(6) Uani 1 1 d . . .
C37 C 0.14829(17) 0.78549(17) 0.49520(11) 0.0304(5) Uani 1 1 d . . .
C38 C 0.06904(18) 0.84638(19) 0.49480(12) 0.0378(6) Uani 1 1 d . . .
H38A H 0.0769 0.9044 0.4808 0.045 Uiso 1 1 calc R . .
C39 C -0.0207(2) 0.8270(2) 0.51372(14) 0.0500(7) Uani 1 1 d . . .
H39A H -0.0722 0.8715 0.5125 0.060 Uiso 1 1 calc R . .
C40 C -0.0360(2) 0.7445(2) 0.53421(14) 0.0504(7) Uani 1 1 d . . .
H40A H -0.0976 0.7308 0.5470 0.060 Uiso 1 1 calc R . .
C41 C 0.0404(2) 0.6814(2) 0.53595(15) 0.0544(8) Uani 1 1 d . . .
H41A H 0.0314 0.6235 0.5499 0.065 Uiso 1 1 calc R . .
C42 C 0.1303(2) 0.70238(19) 0.51727(13) 0.0439(7) Uani 1 1 d . . .
H42A H 0.1820 0.6584 0.5196 0.053 Uiso 1 1 calc R . .
C43 C 0.25564(16) 0.87998(16) 0.42681(11) 0.0278(5) Uani 1 1 d . . .
C44 C 0.22577(17) 0.97518(17) 0.44353(11) 0.0315(5) Uani 1 1 d . . .
H44A H 0.2070 0.9973 0.4841 0.038 Uiso 1 1 calc R . .
C45 C 0.22218(18) 1.03897(18) 0.40375(12) 0.0349(6) Uani 1 1 d . . .
H45A H 0.2006 1.1027 0.4172 0.042 Uiso 1 1 calc R . .
C46 C 0.24998(18) 1.00956(19) 0.34474(12) 0.0388(6) Uani 1 1 d . . .
H46A H 0.2469 1.0523 0.3170 0.047 Uiso 1 1 calc R . .
C47 C 0.28236(19) 0.91684(19) 0.32675(12) 0.0399(6) Uani 1 1 d . . .
H47A H 0.3029 0.8959 0.2865 0.048 Uiso 1 1 calc R . .
C48 C 0.28499(17) 0.85420(18) 0.36714(11) 0.0331(6) Uani 1 1 d . . .
H48A H 0.3078 0.7910 0.3536 0.040 Uiso 1 1 calc R . .
C49 C 0.33099(17) 0.85765(16) 0.53896(11) 0.0293(5) Uani 1 1 d . . .
C50 C 0.41972(18) 0.90486(18) 0.53519(12) 0.0359(6) Uani 1 1 d . . .
H50A H 0.4337 0.9131 0.4955 0.043 Uiso 1 1 calc R . .
C51 C 0.48824(19) 0.94023(18) 0.58607(13) 0.0397(6) Uani 1 1 d . . .
H51A H 0.5478 0.9706 0.5808 0.048 Uiso 1 1 calc R . .
C52 C 0.4690(2) 0.93088(19) 0.64469(13) 0.0443(7) Uani 1 1 d . . .
H52A H 0.5158 0.9538 0.6799 0.053 Uiso 1 1 calc R . .
C53 C 0.3813(2) 0.88788(18) 0.65153(12) 0.0424(7) Uani 1 1 d . . .
H53A H 0.3671 0.8822 0.6917 0.051 Uiso 1 1 calc R . .
C54 C 0.31402(19) 0.85296(17) 0.59990(12) 0.0349(6) Uani 1 1 d . . .
H54A H 0.2538 0.8246 0.6059 0.042 Uiso 1 1 calc R . .
C55 C 0.30233(17) 0.70509(16) 0.44231(11) 0.0273(5) Uani 1 1 d . . .
C56 C 0.24412(18) 0.64251(17) 0.39385(11) 0.0332(6) Uani 1 1 d . . .
H56A H 0.1777 0.6585 0.3841 0.040 Uiso 1 1 calc R . .
C57 C 0.27891(19) 0.55830(17) 0.35946(12) 0.0355(6) Uani 1 1 d . . .
H57A H 0.2370 0.5184 0.3269 0.043 Uiso 1 1 calc R . .
C58 C 0.37505(19) 0.53303(17) 0.37306(12) 0.0345(6) Uani 1 1 d . . .
H58A H 0.4000 0.4761 0.3496 0.041 Uiso 1 1 calc R . .
C59 C 0.43426(19) 0.59116(17) 0.42085(12) 0.0350(6) Uani 1 1 d . . .
H59A H 0.5000 0.5737 0.4310 0.042 Uiso 1 1 calc R . .
C60 C 0.39793(17) 0.67583(17) 0.45441(11) 0.0294(5) Uani 1 1 d . . .
H60A H 0.4404 0.7151 0.4869 0.035 Uiso 1 1 calc R . .
C61 C 0.24951(18) 0.8749(2) 0.99742(13) 0.0387(6) Uani 1 1 d . . .
C62 C 0.2403(2) 0.9739(2) 1.00198(15) 0.0487(7) Uani 1 1 d . . .
H62A H 0.2475 1.0151 1.0422 0.058 Uiso 1 1 calc R . .
C63 C 0.2210(2) 1.0150(3) 0.9506(2) 0.0681(10) Uani 1 1 d . . .
H63A H 0.2142 1.0828 0.9563 0.082 Uiso 1 1 calc R . .
C64 C 0.2120(2) 0.9591(4) 0.8923(2) 0.0817(14) Uani 1 1 d . . .
H64A H 0.2003 0.9870 0.8569 0.098 Uiso 1 1 calc R . .
C65 C 0.2200(2) 0.8612(3) 0.88551(15) 0.0784(12) Uani 1 1 d . . .
H65A H 0.2130 0.8210 0.8450 0.094 Uiso 1 1 calc R . .
C66 C 0.2384(2) 0.8198(3) 0.93708(13) 0.0560(8) Uani 1 1 d . . .
H66A H 0.2435 0.7518 0.9308 0.067 Uiso 1 1 calc R . .
C67 C 0.28884(18) 0.71561(18) 1.04316(11) 0.0338(6) Uani 1 1 d . . .
C68 C 0.3698(2) 0.6829(2) 1.01103(12) 0.0418(6) Uani 1 1 d . . .
H68A H 0.4130 0.7293 1.0020 0.050 Uiso 1 1 calc R . .
C69 C 0.3892(2) 0.5861(2) 0.99208(13) 0.0534(8) Uani 1 1 d . . .
H69A H 0.4437 0.5674 0.9695 0.064 Uiso 1 1 calc R . .
C70 C 0.3303(3) 0.5176(2) 1.00577(14) 0.0576(9) Uani 1 1 d . . .
H70A H 0.3435 0.4511 0.9930 0.069 Uiso 1 1 calc R . .
C71 C 0.2511(2) 0.5463(2) 1.03850(15) 0.0561(8) Uani 1 1 d . . .
H71A H 0.2098 0.4993 1.0486 0.067 Uiso 1 1 calc R . .
C72 C 0.2314(2) 0.64396(19) 1.05673(13) 0.0451(7) Uani 1 1 d . . .
H72A H 0.1766 0.6619 1.0792 0.054 Uiso 1 1 calc R . .
C73 C 0.17144(18) 0.85554(18) 1.09758(12) 0.0343(6) Uani 1 1 d . . .
C74 C 0.0801(2) 0.8186(2) 1.06678(14) 0.0450(7) Uani 1 1 d . . .
H74A H 0.0772 0.7820 1.0253 0.054 Uiso 1 1 calc R . .
C75 C -0.0071(2) 0.8336(2) 1.09477(17) 0.0543(8) Uani 1 1 d . . .
H75A H -0.0676 0.8061 1.0726 0.065 Uiso 1 1 calc R . .
C76 C -0.0057(2) 0.8874(2) 1.15378(17) 0.0591(9) Uani 1 1 d . . .
H76A H -0.0648 0.8971 1.1729 0.071 Uiso 1 1 calc R . .
C77 C 0.0819(2) 0.9275(2) 1.18532(15) 0.0545(8) Uani 1 1 d . . .
H77A H 0.0834 0.9659 1.2262 0.065 Uiso 1 1 calc R . .
C78 C 0.1690(2) 0.91196(19) 1.15716(13) 0.0410(6) Uani 1 1 d . . .
H78A H 0.2287 0.9409 1.1795 0.049 Uiso 1 1 calc R . .
C79 C 0.37155(18) 0.88140(17) 1.10291(12) 0.0336(6) Uani 1 1 d . . .
C80 C 0.44164(19) 0.93361(18) 1.08123(13) 0.0401(6) Uani 1 1 d . . .
H80A H 0.4290 0.9452 1.0404 0.048 Uiso 1 1 calc R . .
C81 C 0.5294(2) 0.9694(2) 1.11698(16) 0.0518(8) Uani 1 1 d . . .
H81A H 0.5752 1.0045 1.1003 0.062 Uiso 1 1 calc R . .
C82 C 0.5501(2) 0.9542(2) 1.17656(16) 0.0549(8) Uani 1 1 d . . .
H82A H 0.6095 0.9794 1.2013 0.066 Uiso 1 1 calc R . .
C83 C 0.4833(2) 0.9021(2) 1.19960(14) 0.0478(7) Uani 1 1 d . . .
H83A H 0.4963 0.8911 1.2405 0.057 Uiso 1 1 calc R . .
C84 C 0.39752(19) 0.86580(18) 1.16299(12) 0.0364(6) Uani 1 1 d . . .
H84A H 0.3537 0.8282 1.1794 0.044 Uiso 1 1 calc R . .
N9 N 0.3837(3) 1.2838(3) 0.29114(17) 0.0937(11) Uani 1 1 d . . .
C90 C 0.3619(3) 1.2189(2) 0.25355(17) 0.0607(9) Uani 1 1 d . . .
C91 C 0.3357(4) 1.1339(3) 0.20564(18) 0.0924(14) Uani 1 1 d . . .
H91A H 0.3883 1.1206 0.1785 0.139 Uiso 1 1 calc R . .
H91B H 0.2743 1.1443 0.1810 0.139 Uiso 1 1 calc R . .
H91C H 0.3265 1.0789 0.2249 0.139 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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 O2 100.47(7) . . ?
O1 Fe1 N6 123.80(8) . . ?
O2 Fe1 N6 104.74(8) . . ?
O1 Fe1 N5 113.38(8) . . ?
O2 Fe1 N5 96.69(8) . . ?
N6 Fe1 N5 112.43(8) . . ?
O1 Fe1 N4 80.48(7) . . ?
O2 Fe1 N4 175.23(7) . . ?
N6 Fe1 N4 78.33(8) . . ?
N5 Fe1 N4 78.69(7) . . ?
O1 Fe2 O3 100.85(7) . . ?
O1 Fe2 N2 151.97(7) . . ?
O3 Fe2 N2 105.41(8) . . ?
O1 Fe2 N3 86.93(8) . . ?
O3 Fe2 N3 93.55(7) . . ?
N2 Fe2 N3 100.92(8) . . ?
O1 Fe2 N7 86.83(8) . . ?
O3 Fe2 N7 83.56(7) . . ?
N2 Fe2 N7 86.52(8) . . ?
N3 Fe2 N7 172.51(8) . . ?
O1 Fe2 N1 79.17(7) . . ?
O3 Fe2 N1 171.92(7) . . ?
N2 Fe2 N1 76.22(8) . . ?
N3 Fe2 N1 78.38(7) . . ?
N7 Fe2 N1 104.48(8) . . ?
C1 O1 Fe1 117.99(14) . . ?
C1 O1 Fe2 118.13(14) . . ?
Fe1 O1 Fe2 123.18(8) . . ?
C28 O2 Fe1 134.24(16) . . ?
C28 O3 Fe2 128.68(16) . . ?
C2 N1 C3 113.22(18) . . ?
C2 N1 C9 113.32(18) . . ?
C3 N1 C9 110.36(19) . . ?
C2 N1 Fe2 105.44(13) . . ?
C3 N1 Fe2 106.71(14) . . ?
C9 N1 Fe2 107.27(14) . . ?
C8 N2 C4 118.8(2) . . ?
C8 N2 Fe2 124.92(18) . . ?
C4 N2 Fe2 116.28(17) . . ?
C14 N3 C10 118.4(2) . . ?
C14 N3 Fe2 123.08(17) . . ?
C10 N3 Fe2 115.18(15) . . ?
C16 N4 C22 111.42(19) . . ?
C16 N4 C15 112.59(19) . . ?
C22 N4 C15 112.73(18) . . ?
C16 N4 Fe1 107.43(14) . . ?
C22 N4 Fe1 107.27(14) . . ?
C15 N4 Fe1 104.90(13) . . ?
C21 N5 C17 118.5(2) . . ?
C21 N5 Fe1 124.20(17) . . ?
C17 N5 Fe1 117.09(16) . . ?
C27 N6 C23 118.5(2) . . ?
C27 N6 Fe1 124.96(18) . . ?
C23 N6 Fe1 116.53(16) . . ?
O1 C1 C2 109.19(19) . . ?
O1 C1 C15 109.19(19) . . ?
C2 C1 C15 112.08(19) . . ?
O1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C15 C1 H1A 108.8 . . ?
N1 C2 C1 110.68(19) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 110.2(2) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C5 121.3(3) . . ?
N2 C4 C3 116.5(2) . . ?
C5 C4 C3 122.1(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
N2 C8 C7 123.0(3) . . ?
N2 C8 H8A 118.5 . . ?
C7 C8 H8A 118.5 . . ?
N1 C9 C10 113.82(19) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 C11 122.3(2) . . ?
N3 C10 C9 115.6(2) . . ?
C11 C10 C9 122.1(2) . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
N3 C14 C13 122.5(3) . . ?
N3 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
N4 C15 C1 109.70(19) . . ?
N4 C15 H15A 109.7 . . ?
C1 C15 H15A 109.7 . . ?
N4 C15 H15B 109.7 . . ?
C1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C17 113.29(19) . . ?
N4 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N5 C17 C18 121.5(2) . . ?
N5 C17 C16 115.9(2) . . ?
C18 C17 C16 122.2(2) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
N5 C21 C20 122.8(2) . . ?
N5 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
N4 C22 C23 111.42(19) . . ?
N4 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C24 121.8(2) . . ?
N6 C23 C22 117.1(2) . . ?
C24 C23 C22 120.9(2) . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 119.0(3) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
N6 C27 C26 122.4(3) . . ?
N6 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
O3 C28 O2 127.9(2) . . ?
O3 C28 C29 116.0(2) . . ?
O2 C28 C29 116.1(2) . . ?
C30 C29 C34 116.3(2) . . ?
C30 C29 C28 122.8(2) . . ?
C34 C29 C28 120.9(2) . . ?
F1 C30 C31 118.1(3) . . ?
F1 C30 C29 119.9(2) . . ?
C31 C30 C29 122.0(3) . . ?
F2 C31 C32 119.1(3) . . ?
F2 C31 C30 120.7(3) . . ?
C32 C31 C30 120.2(3) . . ?
F3 C32 C33 120.3(3) . . ?
F3 C32 C31 120.5(3) . . ?
C33 C32 C31 119.2(2) . . ?
F4 C33 C32 119.3(2) . . ?
F4 C33 C34 120.7(3) . . ?
C32 C33 C34 120.0(3) . . ?
F5 C34 C33 117.5(2) . . ?
F5 C34 C29 120.2(2) . . ?
C33 C34 C29 122.3(3) . . ?
C35 N7 Fe2 174.1(2) . . ?
N7 C35 C36 179.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 B1 C49 110.38(19) . . ?
C55 B1 C43 107.55(19) . . ?
C49 B1 C43 108.20(19) . . ?
C55 B1 C37 108.07(19) . . ?
C49 B1 C37 109.6(2) . . ?
C43 B1 C37 113.01(19) . . ?
C61 B2 C79 110.6(2) . . ?
C61 B2 C67 110.6(2) . . ?
C79 B2 C67 105.8(2) . . ?
C61 B2 C73 105.9(2) . . ?
C79 B2 C73 112.8(2) . . ?
C67 B2 C73 111.2(2) . . ?
C38 C37 C42 114.2(2) . . ?
C38 C37 B1 125.3(2) . . ?
C42 C37 B1 120.4(2) . . ?
C39 C38 C37 123.5(2) . . ?
C39 C38 H38A 118.2 . . ?
C37 C38 H38A 118.2 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 123.0(3) . . ?
C41 C42 H42A 118.5 . . ?
C37 C42 H42A 118.5 . . ?
C48 C43 C44 114.7(2) . . ?
C48 C43 B1 124.2(2) . . ?
C44 C43 B1 121.1(2) . . ?
C45 C44 C43 123.3(2) . . ?
C45 C44 H44A 118.3 . . ?
C43 C44 H44A 118.3 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C47 118.8(2) . . ?
C45 C46 H46A 120.6 . . ?
C47 C46 H46A 120.6 . . ?
C46 C47 C48 120.4(2) . . ?
C46 C47 H47A 119.8 . . ?
C48 C47 H47A 119.8 . . ?
C47 C48 C43 122.9(2) . . ?
C47 C48 H48A 118.5 . . ?
C43 C48 H48A 118.5 . . ?
C50 C49 C54 114.3(2) . . ?
C50 C49 B1 121.3(2) . . ?
C54 C49 B1 124.3(2) . . ?
C51 C50 C49 123.8(3) . . ?
C51 C50 H50A 118.1 . . ?
C49 C50 H50A 118.1 . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51A 120.3 . . ?
C50 C51 H51A 120.3 . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C53 C54 C49 122.9(2) . . ?
C53 C54 H54A 118.5 . . ?
C49 C54 H54A 118.5 . . ?
C60 C55 C56 114.9(2) . . ?
C60 C55 B1 125.1(2) . . ?
C56 C55 B1 119.8(2) . . ?
C57 C56 C55 123.2(2) . . ?
C57 C56 H56A 118.4 . . ?
C55 C56 H56A 118.4 . . ?
C58 C57 C56 119.5(2) . . ?
C58 C57 H57A 120.3 . . ?
C56 C57 H57A 120.3 . . ?
C59 C58 C57 119.4(2) . . ?
C59 C58 H58A 120.3 . . ?
C57 C58 H58A 120.3 . . ?
C58 C59 C60 120.1(2) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C55 C60 C59 122.9(2) . . ?
C55 C60 H60A 118.6 . . ?
C59 C60 H60A 118.6 . . ?
C66 C61 C62 114.9(3) . . ?
C66 C61 B2 125.3(3) . . ?
C62 C61 B2 119.9(3) . . ?
C63 C62 C61 123.2(3) . . ?
C63 C62 H62A 118.4 . . ?
C61 C62 H62A 118.4 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 118.5(3) . . ?
C63 C64 H64A 120.8 . . ?
C65 C64 H64A 120.8 . . ?
C64 C65 C66 121.1(4) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C61 C66 C65 122.0(3) . . ?
C61 C66 H66A 119.0 . . ?
C65 C66 H66A 119.0 . . ?
C72 C67 C68 115.1(2) . . ?
C72 C67 B2 126.1(2) . . ?
C68 C67 B2 118.7(2) . . ?
C69 C68 C67 122.9(3) . . ?
C69 C68 H68A 118.5 . . ?
C67 C68 H68A 118.5 . . ?
C70 C69 C68 120.2(3) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C69 C70 C71 119.0(3) . . ?
C69 C70 H70A 120.5 . . ?
C71 C70 H70A 120.5 . . ?
C70 C71 C72 120.4(3) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C67 C72 C71 122.3(3) . . ?
C67 C72 H72A 118.8 . . ?
C71 C72 H72A 118.8 . . ?
C78 C73 C74 115.3(2) . . ?
C78 C73 B2 126.0(2) . . ?
C74 C73 B2 118.6(2) . . ?
C73 C74 C75 122.4(3) . . ?
C73 C74 H74A 118.8 . . ?
C75 C74 H74A 118.8 . . ?
C76 C75 C74 120.2(3) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C75 C76 C77 119.5(3) . . ?
C75 C76 H76A 120.3 . . ?
C77 C76 H76A 120.3 . . ?
C76 C77 C78 120.0(3) . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C73 C78 C77 122.5(3) . . ?
C73 C78 H78A 118.8 . . ?
C77 C78 H78A 118.8 . . ?
C80 C79 C84 114.7(2) . . ?
C80 C79 B2 124.2(2) . . ?
C84 C79 B2 120.9(2) . . ?
C81 C80 C79 122.7(3) . . ?
C81 C80 H80A 118.7 . . ?
C79 C80 H80A 118.7 . . ?
C82 C81 C80 120.3(3) . . ?
C82 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
C83 C82 C81 119.0(3) . . ?
C83 C82 H82A 120.5 . . ?
C81 C82 H82A 120.5 . . ?
C82 C83 C84 119.8(3) . . ?
C82 C83 H83A 120.1 . . ?
C84 C83 H83A 120.1 . . ?
C83 C84 C79 123.6(3) . . ?
C83 C84 H84A 118.2 . . ?
C79 C84 H84A 118.2 . . ?
N9 C90 C91 178.6(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 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 1.9390(17) . ?
Fe1 O2 2.0626(18) . ?
Fe1 N6 2.096(2) . ?
Fe1 N5 2.101(2) . ?
Fe1 N4 2.2410(19) . ?
Fe2 O1 2.0061(17) . ?
Fe2 O3 2.0917(18) . ?
Fe2 N2 2.150(2) . ?
Fe2 N3 2.175(2) . ?
Fe2 N7 2.218(2) . ?
Fe2 N1 2.254(2) . ?
O1 C1 1.412(3) . ?
O2 C28 1.255(3) . ?
O3 C28 1.241(3) . ?
N1 C2 1.474(3) . ?
N1 C3 1.478(3) . ?
N1 C9 1.478(3) . ?
N2 C8 1.333(3) . ?
N2 C4 1.346(3) . ?
N3 C14 1.335(3) . ?
N3 C10 1.341(3) . ?
N4 C16 1.464(3) . ?
N4 C22 1.478(3) . ?
N4 C15 1.479(3) . ?
N5 C21 1.342(3) . ?
N5 C17 1.344(3) . ?
N6 C27 1.341(3) . ?
N6 C23 1.350(3) . ?
F1 C30 1.342(3) . ?
F2 C31 1.341(3) . ?
F3 C32 1.336(3) . ?
F4 C33 1.347(3) . ?
F5 C34 1.344(3) . ?
C1 C2 1.516(3) . ?
C1 C15 1.519(3) . ?
C1 H1A 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.385(4) . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.371(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.505(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.376(3) . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.379(3) . ?
C18 C19 1.374(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.367(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.505(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(3) . ?
C24 C25 1.383(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.516(3) . ?
C29 C30 1.379(3) . ?
C29 C34 1.381(3) . ?
C30 C31 1.372(4) . ?
C31 C32 1.367(4) . ?
C32 C33 1.367(4) . ?
C33 C34 1.369(4) . ?
N7 C35 1.131(3) . ?
C35 C36 1.454(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 C55 1.639(3) . ?
B1 C49 1.643(4) . ?
B1 C43 1.649(4) . ?
B1 C37 1.653(4) . ?
B2 C61 1.641(4) . ?
B2 C79 1.645(4) . ?
B2 C67 1.647(4) . ?
B2 C73 1.652(4) . ?
C37 C38 1.390(3) . ?
C37 C42 1.402(3) . ?
C38 C39 1.384(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.389(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.396(3) . ?
C43 C44 1.399(3) . ?
C44 C45 1.390(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.403(3) . ?
C49 C54 1.409(3) . ?
C50 C51 1.387(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.385(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.381(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(3) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.389(3) . ?
C55 C56 1.405(3) . ?
C56 C57 1.390(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.383(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.375(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(3) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.389(4) . ?
C61 C62 1.396(4) . ?
C62 C63 1.387(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.357(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.374(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.392(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C72 1.385(4) . ?
C67 C68 1.408(4) . ?
C68 C69 1.385(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.365(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.384(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.396(4) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C78 1.393(4) . ?
C73 C74 1.398(4) . ?
C74 C75 1.400(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.364(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.374(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.401(4) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.395(3) . ?
C79 C84 1.403(3) . ?
C80 C81 1.393(4) . ?
C80 H80A 0.9500 . ?
C81 C82 1.381(4) . ?
C81 H81A 0.9500 . ?
C82 C83 1.379(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.381(4) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
N9 C90 1.117(4) . ?
C90 C91 1.442(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 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
O2 Fe1 O1 C1 173.57(15) . . . . ?
N6 Fe1 O1 C1 57.78(18) . . . . ?
N5 Fe1 O1 C1 -84.38(16) . . . . ?
N4 Fe1 O1 C1 -11.18(15) . . . . ?
O2 Fe1 O1 Fe2 3.36(11) . . . . ?
N6 Fe1 O1 Fe2 -112.43(11) . . . . ?
N5 Fe1 O1 Fe2 105.42(11) . . . . ?
N4 Fe1 O1 Fe2 178.61(11) . . . . ?
O3 Fe2 O1 C1 -163.47(15) . . . . ?
N2 Fe2 O1 C1 37.2(2) . . . . ?
N3 Fe2 O1 C1 -70.44(16) . . . . ?
N7 Fe2 O1 C1 113.71(16) . . . . ?
N1 Fe2 O1 C1 8.31(15) . . . . ?
O3 Fe2 O1 Fe1 6.72(11) . . . . ?
N2 Fe2 O1 Fe1 -152.62(12) . . . . ?
N3 Fe2 O1 Fe1 99.75(11) . . . . ?
N7 Fe2 O1 Fe1 -76.10(11) . . . . ?
N1 Fe2 O1 Fe1 178.50(11) . . . . ?
O1 Fe1 O2 C28 -8.2(2) . . . . ?
N6 Fe1 O2 C28 121.1(2) . . . . ?
N5 Fe1 O2 C28 -123.6(2) . . . . ?
N4 Fe1 O2 C28 -109.2(8) . . . . ?
O1 Fe2 O3 C28 -24.6(2) . . . . ?
N2 Fe2 O3 C28 145.5(2) . . . . ?
N3 Fe2 O3 C28 -112.1(2) . . . . ?
N7 Fe2 O3 C28 61.0(2) . . . . ?
N1 Fe2 O3 C28 -113.9(5) . . . . ?
O1 Fe2 N1 C2 17.07(14) . . . . ?
O3 Fe2 N1 C2 107.9(5) . . . . ?
N2 Fe2 N1 C2 -149.41(15) . . . . ?
N3 Fe2 N1 C2 106.13(15) . . . . ?
N7 Fe2 N1 C2 -66.76(15) . . . . ?
O1 Fe2 N1 C3 137.73(15) . . . . ?
O3 Fe2 N1 C3 -131.4(5) . . . . ?
N2 Fe2 N1 C3 -28.75(15) . . . . ?
N3 Fe2 N1 C3 -133.21(16) . . . . ?
N7 Fe2 N1 C3 53.90(16) . . . . ?
O1 Fe2 N1 C9 -103.99(15) . . . . ?
O3 Fe2 N1 C9 -13.1(6) . . . . ?
N2 Fe2 N1 C9 89.52(15) . . . . ?
N3 Fe2 N1 C9 -14.93(14) . . . . ?
N7 Fe2 N1 C9 172.18(14) . . . . ?
O1 Fe2 N2 C8 165.04(18) . . . . ?
O3 Fe2 N2 C8 6.1(2) . . . . ?
N3 Fe2 N2 C8 -90.7(2) . . . . ?
N7 Fe2 N2 C8 88.4(2) . . . . ?
N1 Fe2 N2 C8 -165.7(2) . . . . ?
O1 Fe2 N2 C4 -16.3(3) . . . . ?
O3 Fe2 N2 C4 -175.26(17) . . . . ?
N3 Fe2 N2 C4 87.93(18) . . . . ?
N7 Fe2 N2 C4 -92.92(18) . . . . ?
N1 Fe2 N2 C4 12.92(17) . . . . ?
O1 Fe2 N3 C14 -82.7(2) . . . . ?
O3 Fe2 N3 C14 17.9(2) . . . . ?
N2 Fe2 N3 C14 124.4(2) . . . . ?
N7 Fe2 N3 C14 -49.1(7) . . . . ?
N1 Fe2 N3 C14 -162.3(2) . . . . ?
O1 Fe2 N3 C10 76.31(17) . . . . ?
O3 Fe2 N3 C10 177.00(17) . . . . ?
N2 Fe2 N3 C10 -76.56(18) . . . . ?
N7 Fe2 N3 C10 110.0(6) . . . . ?
N1 Fe2 N3 C10 -3.26(16) . . . . ?
O1 Fe1 N4 C16 -134.95(16) . . . . ?
O2 Fe1 N4 C16 -33.1(9) . . . . ?
N6 Fe1 N4 C16 97.42(16) . . . . ?
N5 Fe1 N4 C16 -18.60(15) . . . . ?
O1 Fe1 N4 C22 105.15(15) . . . . ?
O2 Fe1 N4 C22 -153.0(8) . . . . ?
N6 Fe1 N4 C22 -22.48(15) . . . . ?
N5 Fe1 N4 C22 -138.50(16) . . . . ?
O1 Fe1 N4 C15 -14.94(14) . . . . ?
O2 Fe1 N4 C15 86.9(9) . . . . ?
N6 Fe1 N4 C15 -142.57(15) . . . . ?
N5 Fe1 N4 C15 101.41(14) . . . . ?
O1 Fe1 N5 C21 -95.1(2) . . . . ?
O2 Fe1 N5 C21 9.4(2) . . . . ?
N6 Fe1 N5 C21 118.4(2) . . . . ?
N4 Fe1 N5 C21 -169.4(2) . . . . ?
O1 Fe1 N5 C17 79.01(18) . . . . ?
O2 Fe1 N5 C17 -176.52(17) . . . . ?
N6 Fe1 N5 C17 -67.52(18) . . . . ?
N4 Fe1 N5 C17 4.69(16) . . . . ?
O1 Fe1 N6 C27 120.9(2) . . . . ?
O2 Fe1 N6 C27 7.2(2) . . . . ?
N5 Fe1 N6 C27 -96.6(2) . . . . ?
N4 Fe1 N6 C27 -169.0(2) . . . . ?
O1 Fe1 N6 C23 -61.6(2) . . . . ?
O2 Fe1 N6 C23 -175.32(17) . . . . ?
N5 Fe1 N6 C23 80.86(19) . . . . ?
N4 Fe1 N6 C23 8.43(17) . . . . ?
Fe1 O1 C1 C2 157.65(15) . . . . ?
Fe2 O1 C1 C2 -31.6(2) . . . . ?
Fe1 O1 C1 C15 34.8(2) . . . . ?
Fe2 O1 C1 C15 -154.50(15) . . . . ?
C3 N1 C2 C1 -154.35(19) . . . . ?
C9 N1 C2 C1 79.0(2) . . . . ?
Fe2 N1 C2 C1 -38.0(2) . . . . ?
O1 C1 C2 N1 46.6(3) . . . . ?
C15 C1 C2 N1 167.69(18) . . . . ?
C2 N1 C3 C4 155.8(2) . . . . ?
C9 N1 C3 C4 -76.0(2) . . . . ?
Fe2 N1 C3 C4 40.2(2) . . . . ?
C8 N2 C4 C5 1.2(4) . . . . ?
Fe2 N2 C4 C5 -177.48(19) . . . . ?
C8 N2 C4 C3 -175.0(2) . . . . ?
Fe2 N2 C4 C3 6.3(3) . . . . ?
N1 C3 C4 N2 -32.7(3) . . . . ?
N1 C3 C4 C5 151.1(2) . . . . ?
N2 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C6 175.4(3) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C4 N2 C8 C7 -0.5(4) . . . . ?
Fe2 N2 C8 C7 178.1(2) . . . . ?
C6 C7 C8 N2 -1.0(4) . . . . ?
C2 N1 C9 C10 -85.6(2) . . . . ?
C3 N1 C9 C10 146.3(2) . . . . ?
Fe2 N1 C9 C10 30.4(2) . . . . ?
C14 N3 C10 C11 -0.7(4) . . . . ?
Fe2 N3 C10 C11 -160.76(19) . . . . ?
C14 N3 C10 C9 -178.4(2) . . . . ?
Fe2 N3 C10 C9 21.5(3) . . . . ?
N1 C9 C10 N3 -36.1(3) . . . . ?
N1 C9 C10 C11 146.1(2) . . . . ?
N3 C10 C11 C12 0.5(4) . . . . ?
C9 C10 C11 C12 178.1(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C10 N3 C14 C13 0.4(4) . . . . ?
Fe2 N3 C14 C13 158.8(2) . . . . ?
C12 C13 C14 N3 0.1(5) . . . . ?
C16 N4 C15 C1 152.63(19) . . . . ?
C22 N4 C15 C1 -80.3(2) . . . . ?
Fe1 N4 C15 C1 36.1(2) . . . . ?
O1 C1 C15 N4 -47.0(2) . . . . ?
C2 C1 C15 N4 -168.13(18) . . . . ?
C22 N4 C16 C17 146.5(2) . . . . ?
C15 N4 C16 C17 -85.7(2) . . . . ?
Fe1 N4 C16 C17 29.3(2) . . . . ?
C21 N5 C17 C18 -1.0(3) . . . . ?
Fe1 N5 C17 C18 -175.50(18) . . . . ?
C21 N5 C17 C16 -174.9(2) . . . . ?
Fe1 N5 C17 C16 10.6(3) . . . . ?
N4 C16 C17 N5 -28.0(3) . . . . ?
N4 C16 C17 C18 158.1(2) . . . . ?
N5 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C19 173.5(2) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C17 N5 C21 C20 0.9(4) . . . . ?
Fe1 N5 C21 C20 174.9(2) . . . . ?
C19 C20 C21 N5 0.3(4) . . . . ?
C16 N4 C22 C23 -84.7(2) . . . . ?
C15 N4 C22 C23 147.6(2) . . . . ?
Fe1 N4 C22 C23 32.6(2) . . . . ?
C27 N6 C23 C24 1.7(4) . . . . ?
Fe1 N6 C23 C24 -176.0(2) . . . . ?
C27 N6 C23 C22 -174.3(2) . . . . ?
Fe1 N6 C23 C22 8.1(3) . . . . ?
N4 C22 C23 N6 -28.7(3) . . . . ?
N4 C22 C23 C24 155.3(2) . . . . ?
N6 C23 C24 C25 -2.6(4) . . . . ?
C22 C23 C24 C25 173.3(3) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C23 N6 C27 C26 0.0(4) . . . . ?
Fe1 N6 C27 C26 177.5(2) . . . . ?
C25 C26 C27 N6 -0.8(5) . . . . ?
Fe2 O3 C28 O2 26.9(4) . . . . ?
Fe2 O3 C28 C29 -152.33(16) . . . . ?
Fe1 O2 C28 O3 -7.1(4) . . . . ?
Fe1 O2 C28 C29 172.11(16) . . . . ?
O3 C28 C29 C30 -132.2(3) . . . . ?
O2 C28 C29 C30 48.5(3) . . . . ?
O3 C28 C29 C34 47.4(3) . . . . ?
O2 C28 C29 C34 -131.9(3) . . . . ?
C34 C29 C30 F1 -179.5(3) . . . . ?
C28 C29 C30 F1 0.0(4) . . . . ?
C34 C29 C30 C31 -1.6(4) . . . . ?
C28 C29 C30 C31 177.9(3) . . . . ?
F1 C30 C31 F2 -0.9(5) . . . . ?
C29 C30 C31 F2 -178.8(3) . . . . ?
F1 C30 C31 C32 179.4(3) . . . . ?
C29 C30 C31 C32 1.5(5) . . . . ?
F2 C31 C32 F3 -0.3(5) . . . . ?
C30 C31 C32 F3 179.4(3) . . . . ?
F2 C31 C32 C33 179.9(3) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
F3 C32 C33 F4 -1.1(5) . . . . ?
C31 C32 C33 F4 178.7(3) . . . . ?
F3 C32 C33 C34 179.8(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
F4 C33 C34 F5 -0.9(4) . . . . ?
C32 C33 C34 F5 178.1(3) . . . . ?
F4 C33 C34 C29 -178.9(3) . . . . ?
C32 C33 C34 C29 0.2(5) . . . . ?
C30 C29 C34 F5 -177.1(2) . . . . ?
C28 C29 C34 F5 3.3(4) . . . . ?
C30 C29 C34 C33 0.8(4) . . . . ?
C28 C29 C34 C33 -178.8(2) . . . . ?
O1 Fe2 N7 C35 67(2) . . . . ?
O3 Fe2 N7 C35 -34(2) . . . . ?
N2 Fe2 N7 C35 -140(2) . . . . ?
N3 Fe2 N7 C35 34(2) . . . . ?
N1 Fe2 N7 C35 145(2) . . . . ?
Fe2 N7 C35 C36 -112(42) . . . . ?
C55 B1 C37 C38 -145.7(2) . . . . ?
C49 B1 C37 C38 94.0(3) . . . . ?
C43 B1 C37 C38 -26.8(3) . . . . ?
C55 B1 C37 C42 38.2(3) . . . . ?
C49 B1 C37 C42 -82.2(3) . . . . ?
C43 B1 C37 C42 157.1(2) . . . . ?
C42 C37 C38 C39 -0.7(4) . . . . ?
B1 C37 C38 C39 -177.1(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C41 C42 C37 -1.0(5) . . . . ?
C38 C37 C42 C41 1.3(4) . . . . ?
B1 C37 C42 C41 177.9(3) . . . . ?
C55 B1 C43 C48 0.9(3) . . . . ?
C49 B1 C43 C48 120.2(2) . . . . ?
C37 B1 C43 C48 -118.3(2) . . . . ?
C55 B1 C43 C44 -176.9(2) . . . . ?
C49 B1 C43 C44 -57.7(3) . . . . ?
C37 B1 C43 C44 63.9(3) . . . . ?
C48 C43 C44 C45 2.0(3) . . . . ?
B1 C43 C44 C45 -180.0(2) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 -0.9(4) . . . . ?
C45 C46 C47 C48 1.2(4) . . . . ?
C46 C47 C48 C43 0.2(4) . . . . ?
C44 C43 C48 C47 -1.7(3) . . . . ?
B1 C43 C48 C47 -179.7(2) . . . . ?
C55 B1 C49 C50 76.8(3) . . . . ?
C43 B1 C49 C50 -40.7(3) . . . . ?
C37 B1 C49 C50 -164.3(2) . . . . ?
C55 B1 C49 C54 -99.6(3) . . . . ?
C43 B1 C49 C54 143.0(2) . . . . ?
C37 B1 C49 C54 19.4(3) . . . . ?
C54 C49 C50 C51 3.1(3) . . . . ?
B1 C49 C50 C51 -173.6(2) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C50 C51 C52 C53 -1.0(4) . . . . ?
C51 C52 C53 C54 1.1(4) . . . . ?
C52 C53 C54 C49 1.0(4) . . . . ?
C50 C49 C54 C53 -2.9(3) . . . . ?
B1 C49 C54 C53 173.6(2) . . . . ?
C49 B1 C55 C60 -15.7(3) . . . . ?
C43 B1 C55 C60 102.2(3) . . . . ?
C37 B1 C55 C60 -135.5(2) . . . . ?
C49 B1 C55 C56 169.4(2) . . . . ?
C43 B1 C55 C56 -72.8(3) . . . . ?
C37 B1 C55 C56 49.5(3) . . . . ?
C60 C55 C56 C57 -1.1(3) . . . . ?
B1 C55 C56 C57 174.4(2) . . . . ?
C55 C56 C57 C58 0.5(4) . . . . ?
C56 C57 C58 C59 0.7(4) . . . . ?
C57 C58 C59 C60 -1.2(4) . . . . ?
C56 C55 C60 C59 0.5(3) . . . . ?
B1 C55 C60 C59 -174.7(2) . . . . ?
C58 C59 C60 C55 0.6(4) . . . . ?
C79 B2 C61 C66 123.4(3) . . . . ?
C67 B2 C61 C66 6.5(4) . . . . ?
C73 B2 C61 C66 -114.2(3) . . . . ?
C79 B2 C61 C62 -57.6(3) . . . . ?
C67 B2 C61 C62 -174.5(2) . . . . ?
C73 B2 C61 C62 64.9(3) . . . . ?
C66 C61 C62 C63 0.3(4) . . . . ?
B2 C61 C62 C63 -178.8(3) . . . . ?
C61 C62 C63 C64 -1.2(5) . . . . ?
C62 C63 C64 C65 1.5(5) . . . . ?
C63 C64 C65 C66 -0.9(5) . . . . ?
C62 C61 C66 C65 0.3(4) . . . . ?
B2 C61 C66 C65 179.4(3) . . . . ?
C64 C65 C66 C61 -0.1(5) . . . . ?
C61 B2 C67 C72 -117.6(3) . . . . ?
C79 B2 C67 C72 122.5(3) . . . . ?
C73 B2 C67 C72 -0.3(4) . . . . ?
C61 B2 C67 C68 62.0(3) . . . . ?
C79 B2 C67 C68 -57.8(3) . . . . ?
C73 B2 C67 C68 179.4(2) . . . . ?
C72 C67 C68 C69 2.3(4) . . . . ?
B2 C67 C68 C69 -177.4(2) . . . . ?
C67 C68 C69 C70 -1.8(4) . . . . ?
C68 C69 C70 C71 0.3(4) . . . . ?
C69 C70 C71 C72 0.5(4) . . . . ?
C68 C67 C72 C71 -1.5(4) . . . . ?
B2 C67 C72 C71 178.2(3) . . . . ?
C70 C71 C72 C67 0.1(4) . . . . ?
C61 B2 C73 C78 -119.7(3) . . . . ?
C79 B2 C73 C78 1.4(3) . . . . ?
C67 B2 C73 C78 120.1(3) . . . . ?
C61 B2 C73 C74 58.4(3) . . . . ?
C79 B2 C73 C74 179.5(2) . . . . ?
C67 B2 C73 C74 -61.8(3) . . . . ?
C78 C73 C74 C75 -2.7(4) . . . . ?
B2 C73 C74 C75 179.0(2) . . . . ?
C73 C74 C75 C76 1.3(4) . . . . ?
C74 C75 C76 C77 0.6(5) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C74 C73 C78 C77 2.4(4) . . . . ?
B2 C73 C78 C77 -179.4(2) . . . . ?
C76 C77 C78 C73 -0.8(4) . . . . ?
C61 B2 C79 C80 -14.1(3) . . . . ?
C67 B2 C79 C80 105.7(3) . . . . ?
C73 B2 C79 C80 -132.5(2) . . . . ?
C61 B2 C79 C84 171.6(2) . . . . ?
C67 B2 C79 C84 -68.6(3) . . . . ?
C73 B2 C79 C84 53.2(3) . . . . ?
C84 C79 C80 C81 -1.5(4) . . . . ?
B2 C79 C80 C81 -176.1(2) . . . . ?
C79 C80 C81 C82 -0.2(4) . . . . ?
C80 C81 C82 C83 0.9(4) . . . . ?
C81 C82 C83 C84 0.2(4) . . . . ?
C82 C83 C84 C79 -2.1(4) . . . . ?
C80 C79 C84 C83 2.7(4) . . . . ?
B2 C79 C84 C83 177.5(2) . . . . ?
