#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302049.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_4302049
loop_
_publ_author_name
'Bradley M. Wile'
'Ryan J. Trovitch'
'Suzanne C. Bart'
'Aaron M. Tondreau'
'Emil Lobkovsky'
'Carsten Milsmann'
'Eckhard Bill'
'Karl Wieghardt'
'Paul J. Chirik'
_publ_section_title
;
Reduction Chemistry of Aryl- and Alkyl-Substituted Bis(imino)pyridine Iron
Dihalide Compounds: Molecular and Electronic Structures of [(PDI)2Fe]
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4190
_journal_page_last               4200
_journal_paper_doi               10.1021/ic801623m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C58 H60 Fe N6'
_chemical_formula_sum            'C126 H164 Fe2 N12 O2'
_chemical_formula_weight         1990.39
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.268(9)
_cell_angle_beta                 102.270(8)
_cell_angle_gamma                90.946(8)
_cell_formula_units_Z            2
_cell_length_a                   12.136(2)
_cell_length_b                   19.040(3)
_cell_length_c                   23.774(4)
_cell_measurement_reflns_used    8959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.35
_cell_volume                     5362.0(15)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            137395
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   'semiempirical by SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         26277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+2.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                19502
_reflns_number_total             26277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801623m_si_004_1.cif
_cod_data_source_block           scb24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5362.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4302049
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 0.35905(2) 0.331367(14) 0.632252(11) 0.02477(7) Uani 1 1 d . . .
N1 N 0.47366(13) 0.28708(8) 0.58533(6) 0.0228(3) Uani 1 1 d . . .
N2 N 0.47972(12) 0.40559(8) 0.64559(6) 0.0198(3) Uani 1 1 d . . .
N3 N 0.28485(13) 0.44446(8) 0.67073(6) 0.0226(3) Uani 1 1 d . . .
N4 N 0.20625(13) 0.32205(8) 0.57022(6) 0.0242(3) Uani 1 1 d . . .
N5 N 0.26216(12) 0.28153(8) 0.67631(6) 0.0211(3) Uani 1 1 d . . .
N6 N 0.48397(13) 0.27738(8) 0.72259(6) 0.0222(3) Uani 1 1 d . . .
C1 C 0.68274(17) 0.28663(11) 0.58966(10) 0.0335(5) Uani 1 1 d . . .
H1A H 0.6655 0.2404 0.5697 0.050 Uiso 1 1 calc R . .
H1B H 0.7369 0.2815 0.6261 0.050 Uiso 1 1 calc R . .
H1C H 0.7152 0.3179 0.5654 0.050 Uiso 1 1 calc R . .
C2 C 0.57578(15) 0.31743(10) 0.60161(8) 0.0234(4) Uani 1 1 d . . .
C3 C 0.58111(15) 0.38342(9) 0.63348(7) 0.0210(3) Uani 1 1 d . . .
C4 C 0.67826(16) 0.42610(10) 0.64920(8) 0.0254(4) Uani 1 1 d . . .
H4 H 0.7460(19) 0.4104(11) 0.6443(9) 0.027(5) Uiso 1 1 d . . .
C5 C 0.67164(17) 0.49313(10) 0.67206(8) 0.0270(4) Uani 1 1 d . . .
H5 H 0.7290(19) 0.5204(12) 0.6810(9) 0.028(6) Uiso 1 1 d . . .
C6 C 0.56719(16) 0.51738(10) 0.67990(8) 0.0249(4) Uani 1 1 d . . .
H6 H 0.560(2) 0.5654(13) 0.6969(11) 0.042(7) Uiso 1 1 d . . .
C7 C 0.47377(15) 0.47250(9) 0.66757(7) 0.0213(3) Uani 1 1 d . . .
C8 C 0.36431(15) 0.49209(9) 0.68075(7) 0.0215(4) Uani 1 1 d . . .
C9 C 0.35311(17) 0.56459(10) 0.70595(9) 0.0304(4) Uani 1 1 d . . .
H9A H 0.2765 0.5699 0.7123 0.046 Uiso 1 1 calc R . .
H9B H 0.3680 0.5996 0.6792 0.046 Uiso 1 1 calc R . .
H9C H 0.4075 0.5715 0.7427 0.046 Uiso 1 1 calc R . .
C10 C 0.45413(16) 0.23211(10) 0.54093(8) 0.0267(4) Uani 1 1 d . . .
C11 C 0.40462(18) 0.16793(11) 0.55107(9) 0.0317(4) Uani 1 1 d . . .
C12 C 0.3889(2) 0.11482(12) 0.50772(11) 0.0446(6) Uani 1 1 d . . .
H12A H 0.3588 0.0704 0.5147 0.054 Uiso 1 1 calc R . .
C13 C 0.4157(2) 0.12474(14) 0.45523(11) 0.0514(7) Uani 1 1 d . . .
H13A H 0.4063 0.0873 0.4269 0.062 Uiso 1 1 calc R . .
C14 C 0.4559(2) 0.18902(14) 0.44419(10) 0.0449(6) Uani 1 1 d . . .
H14 H 0.476(2) 0.1947(15) 0.4041(13) 0.060(8) Uiso 1 1 d . . .
C15 C 0.47603(18) 0.24391(11) 0.48600(9) 0.0329(4) Uani 1 1 d . A .
C16 C 0.3625(2) 0.15664(12) 0.60538(10) 0.0376(5) Uani 1 1 d . . .
H16B H 0.406(2) 0.1874(13) 0.6350(11) 0.042(7) Uiso 1 1 d . . .
H16A H 0.280(2) 0.1698(14) 0.5992(12) 0.054(8) Uiso 1 1 d . . .
C17 C 0.3668(3) 0.08162(14) 0.62461(14) 0.0664(9) Uani 1 1 d . . .
H17A H 0.3094 0.0527 0.5980 0.100 Uiso 1 1 calc R . .
H17B H 0.3520 0.0807 0.6635 0.100 Uiso 1 1 calc R . .
H17C H 0.4416 0.0630 0.6247 0.100 Uiso 1 1 calc R . .
C18 C 0.5140(2) 0.31450(12) 0.46895(10) 0.0435(6) Uani 1 1 d . . .
C19 C 0.6040(4) 0.3105(2) 0.43304(19) 0.0620(14) Uani 0.696(6) 1 d P A 1
H19A H 0.6243 0.3580 0.4238 0.093 Uiso 0.696(6) 1 calc PR A 1
H19B H 0.5745 0.2826 0.3973 0.093 Uiso 0.696(6) 1 calc PR A 1
H19C H 0.6709 0.2882 0.4549 0.093 Uiso 0.696(6) 1 calc PR A 1
C19' C 0.4870(8) 0.3346(5) 0.4125(3) 0.050(3) Uani 0.304(6) 1 d P A 2
H19D H 0.4089 0.3501 0.4035 0.074 Uiso 0.304(6) 1 calc PR A 2
H19E H 0.4955 0.2947 0.3866 0.074 Uiso 0.304(6) 1 calc PR A 2
H19F H 0.5377 0.3734 0.4074 0.074 Uiso 0.304(6) 1 calc PR A 2
C20 C 0.18015(15) 0.45655(9) 0.68845(8) 0.0225(4) Uani 1 1 d . . .
C21 C 0.17448(15) 0.44250(10) 0.74539(8) 0.0245(4) Uani 1 1 d . . .
C22 C 0.07106(17) 0.44728(11) 0.76191(9) 0.0316(4) Uani 1 1 d . . .
H22 H 0.065(2) 0.4356(13) 0.8012(11) 0.040(6) Uiso 1 1 d . . .
C23 C -0.02513(17) 0.46595(12) 0.72357(10) 0.0360(5) Uani 1 1 d . . .
H23 H -0.097(2) 0.4664(12) 0.7359(10) 0.037(6) Uiso 1 1 d . . .
C24 C -0.01847(17) 0.48126(12) 0.66824(9) 0.0340(5) Uani 1 1 d . . .
H24 H -0.082(2) 0.4940(12) 0.6400(10) 0.035(6) Uiso 1 1 d . . .
C25 C 0.08336(17) 0.47680(10) 0.64955(8) 0.0284(4) Uani 1 1 d . . .
C26 C 0.27989(17) 0.42212(11) 0.78755(8) 0.0280(4) Uani 1 1 d . . .
H26B H 0.3356(18) 0.4649(12) 0.7944(9) 0.029(6) Uiso 1 1 d . . .
H26A H 0.3170(18) 0.3849(12) 0.7691(9) 0.030(6) Uiso 1 1 d . . .
C27 C 0.2616(2) 0.39895(14) 0.84476(10) 0.0438(6) Uani 1 1 d . . .
H27A H 0.2335 0.4383 0.8651 0.066 Uiso 1 1 calc R . .
H27B H 0.3332 0.3837 0.8680 0.066 Uiso 1 1 calc R . .
H27C H 0.2063 0.3598 0.8385 0.066 Uiso 1 1 calc R . .
C28 C 0.0825(2) 0.49452(13) 0.58812(9) 0.0386(5) Uani 1 1 d . . .
H28B H 0.126(2) 0.4629(14) 0.5703(11) 0.047(7) Uiso 1 1 d . . .
H28A H 0.000(3) 0.4955(16) 0.5610(14) 0.072(9) Uiso 1 1 d . . .
C29 C 0.1192(3) 0.56832(15) 0.58141(12) 0.0590(7) Uani 1 1 d . . .
H29A H 0.0706 0.6009 0.5972 0.089 Uiso 1 1 calc R . .
H29B H 0.1135 0.5764 0.5405 0.089 Uiso 1 1 calc R . .
H29C H 0.1975 0.5761 0.6022 0.089 Uiso 1 1 calc R . .
C30 C -0.00308(16) 0.31988(12) 0.56778(9) 0.0331(4) Uani 1 1 d . . .
H30A H -0.0090 0.3364 0.5288 0.050 Uiso 1 1 calc R . .
H30B H -0.0341 0.3550 0.5910 0.050 Uiso 1 1 calc R . .
H30C H -0.0455 0.2753 0.5659 0.050 Uiso 1 1 calc R . .
C31 C 0.11979(16) 0.30898(10) 0.59509(8) 0.0255(4) Uani 1 1 d . . .
C32 C 0.14769(15) 0.28477(10) 0.65268(8) 0.0239(4) Uani 1 1 d . . .
C33 C 0.06785(17) 0.26168(12) 0.68271(9) 0.0320(4) Uani 1 1 d . . .
H33 H -0.010(2) 0.2690(13) 0.6671(11) 0.045(7) Uiso 1 1 d . . .
C34 C 0.10206(18) 0.22959(13) 0.73394(10) 0.0361(5) Uani 1 1 d . . .
H34 H 0.050(2) 0.2108(14) 0.7532(11) 0.046(7) Uiso 1 1 d . . .
C35 C 0.21774(17) 0.22191(11) 0.75591(9) 0.0299(4) Uani 1 1 d . . .
H35 H 0.2426(18) 0.2013(11) 0.7921(10) 0.028(5) Uiso 1 1 d . . .
C36 C 0.29532(15) 0.24946(9) 0.72749(8) 0.0227(4) Uani 1 1 d . . .
C37 C 0.41821(15) 0.24845(9) 0.75164(8) 0.0227(4) Uani 1 1 d . . .
C38 C 0.45863(18) 0.21546(12) 0.80835(9) 0.0343(5) Uani 1 1 d . . .
H38A H 0.5408 0.2215 0.8201 0.051 Uiso 1 1 calc R . .
H38B H 0.4383 0.1652 0.8045 0.051 Uiso 1 1 calc R . .
H38C H 0.4233 0.2381 0.8375 0.051 Uiso 1 1 calc R . .
C39 C 0.18831(17) 0.32848(11) 0.50916(8) 0.0295(4) Uani 1 1 d . . .
C40 C 0.1302(2) 0.27490(13) 0.47090(9) 0.0406(5) Uani 1 1 d . . .
C41 C 0.1141(2) 0.28424(16) 0.41151(10) 0.0544(7) Uani 1 1 d . . .
H41A H 0.0732 0.2492 0.3854 0.065 Uiso 1 1 calc R . .
C42 C 0.1551(2) 0.34170(17) 0.39034(10) 0.0570(7) Uani 1 1 d . . .
H42A H 0.1407 0.3474 0.3499 0.068 Uiso 1 1 calc R . .
C43 C 0.2173(2) 0.39153(16) 0.42734(10) 0.0456(6) Uani 1 1 d . . .
H43 H 0.251(2) 0.4324(15) 0.4118(12) 0.053(8) Uiso 1 1 d . . .
C44 C 0.23736(17) 0.38574(12) 0.48702(8) 0.0326(4) Uani 1 1 d . . .
C45 C 0.0891(3) 0.20764(14) 0.49182(12) 0.0550(7) Uani 1 1 d . . .
H45A H 0.1362 0.1994 0.5303 0.066 Uiso 1 1 calc R . .
H45B H 0.0109 0.2143 0.4967 0.066 Uiso 1 1 calc R . .
C46 C 0.0903(3) 0.14279(17) 0.45397(15) 0.0729(9) Uani 1 1 d . . .
H46A H 0.0325 0.1459 0.4185 0.109 Uiso 1 1 calc R . .
H46B H 0.0746 0.1013 0.4744 0.109 Uiso 1 1 calc R . .
H46C H 0.1646 0.1388 0.4443 0.109 Uiso 1 1 calc R . .
C47 C 0.31499(19) 0.43830(12) 0.52479(9) 0.0344(5) Uani 1 1 d . . .
H47B H 0.293(2) 0.4525(12) 0.5586(11) 0.037(6) Uiso 1 1 d . . .
H47A H 0.393(2) 0.4168(14) 0.5370(12) 0.052(8) Uiso 1 1 d . . .
C48 C 0.3369(4) 0.50553(18) 0.49874(14) 0.0836(12) Uani 1 1 d . . .
H48A H 0.3780 0.4962 0.4680 0.125 Uiso 1 1 calc R . .
H48B H 0.3822 0.5375 0.5284 0.125 Uiso 1 1 calc R . .
H48C H 0.2651 0.5272 0.4826 0.125 Uiso 1 1 calc R . .
C49 C 0.60362(15) 0.28206(10) 0.74470(8) 0.0246(4) Uani 1 1 d . . .
C50 C 0.67398(17) 0.22867(11) 0.73071(9) 0.0299(4) Uani 1 1 d . . .
C51 C 0.79044(19) 0.23711(13) 0.75025(11) 0.0406(5) Uani 1 1 d . . .
H51 H 0.832(2) 0.2017(14) 0.7443(11) 0.042(7) Uiso 1 1 d . . .
C52 C 0.83767(19) 0.29659(14) 0.78182(11) 0.0439(6) Uani 1 1 d . . .
H52 H 0.919(2) 0.2987(14) 0.7943(12) 0.053(8) Uiso 1 1 d . . .
C53 C 0.76806(18) 0.34837(12) 0.79506(10) 0.0353(5) Uani 1 1 d . . .
H53 H 0.803(2) 0.3899(13) 0.8182(11) 0.043(7) Uiso 1 1 d . . .
C54 C 0.65052(16) 0.34216(10) 0.77729(8) 0.0264(4) Uani 1 1 d . . .
C55 C 0.6232(2) 0.16466(11) 0.69477(11) 0.0349(5) Uani 1 1 d . . .
H55B H 0.563(2) 0.1469(13) 0.7114(11) 0.042(7) Uiso 1 1 d . . .
H55A H 0.586(2) 0.1772(15) 0.6588(13) 0.053(8) Uiso 1 1 d . . .
C56 C 0.7047(2) 0.10789(13) 0.68511(13) 0.0536(7) Uani 1 1 d . . .
H56A H 0.7595 0.1272 0.6646 0.080 Uiso 1 1 calc R . .
H56B H 0.6627 0.0684 0.6622 0.080 Uiso 1 1 calc R . .
H56C H 0.7445 0.0915 0.7224 0.080 Uiso 1 1 calc R . .
C57 C 0.57921(17) 0.39950(10) 0.79497(9) 0.0278(4) Uani 1 1 d . . .
H57B H 0.5026(19) 0.3942(11) 0.7719(9) 0.025(5) Uiso 1 1 d . . .
H57A H 0.6107(19) 0.4430(12) 0.7866(10) 0.033(6) Uiso 1 1 d . . .
C58 C 0.5766(2) 0.39966(12) 0.85870(9) 0.0391(5) Uani 1 1 d . . .
H58A H 0.5424 0.3554 0.8671 0.059 Uiso 1 1 calc R . .
H58B H 0.5319 0.4391 0.8683 0.059 Uiso 1 1 calc R . .
H58C H 0.6537 0.4047 0.8818 0.059 Uiso 1 1 calc R . .
Fe2 Fe 0.79552(2) 0.786958(13) 0.900449(11) 0.02121(7) Uani 1 1 d . . .
N7 N 0.66185(12) 0.85523(7) 0.88004(6) 0.0196(3) Uani 1 1 d . . .
N8 N 0.66951(11) 0.71830(7) 0.87116(6) 0.0173(3) Uani 1 1 d . . .
N9 N 0.87563(12) 0.66141(7) 0.88546(6) 0.0201(3) Uani 1 1 d . . .
N10 N 0.90750(12) 0.82397(7) 0.85086(6) 0.0194(3) Uani 1 1 d . . .
N11 N 0.93679(12) 0.79781(7) 0.96013(6) 0.0173(3) Uani 1 1 d . . .
N12 N 0.74850(12) 0.77468(8) 0.99790(6) 0.0198(3) Uani 1 1 d . . .
C59 C 0.45403(15) 0.85756(10) 0.87917(8) 0.0260(4) Uani 1 1 d . . .
H59A H 0.4672 0.9086 0.8831 0.039 Uiso 1 1 calc R . .
H59B H 0.4268 0.8415 0.9126 0.039 Uiso 1 1 calc R . .
H59C H 0.3974 0.8457 0.8439 0.039 Uiso 1 1 calc R . .
C60 C 0.56295(14) 0.82193(9) 0.87602(7) 0.0198(3) Uani 1 1 d . . .
C61 C 0.56437(14) 0.74696(9) 0.87010(7) 0.0184(3) Uani 1 1 d . . .
C62 C 0.46763(15) 0.70357(10) 0.86180(8) 0.0227(4) Uani 1 1 d . . .
H62 H 0.3964(19) 0.7228(11) 0.8618(9) 0.028(6) Uiso 1 1 d . . .
C63 C 0.47574(16) 0.63262(10) 0.84979(8) 0.0255(4) Uani 1 1 d . . .
H63 H 0.413(2) 0.6056(13) 0.8427(10) 0.037(6) Uiso 1 1 d . . .
C64 C 0.58109(15) 0.60500(10) 0.84664(8) 0.0230(4) Uani 1 1 d . . .
H64 H 0.5856(19) 0.5594(12) 0.8373(10) 0.031(6) Uiso 1 1 d . . .
C65 C 0.67609(14) 0.64786(9) 0.85903(7) 0.0182(3) Uani 1 1 d . . .
C66 C 0.79109(14) 0.61969(9) 0.86494(7) 0.0189(3) Uani 1 1 d . . .
C67 C 0.80240(16) 0.54331(9) 0.84833(9) 0.0277(4) Uani 1 1 d . . .
H67A H 0.8822 0.5332 0.8510 0.042 Uiso 1 1 calc R . .
H67B H 0.7605 0.5334 0.8087 0.042 Uiso 1 1 calc R . .
H67C H 0.7719 0.5137 0.8745 0.042 Uiso 1 1 calc R . .
C68 C 0.66595(15) 0.92847(9) 0.87045(8) 0.0222(4) Uani 1 1 d . . .
C69 C 0.60691(17) 0.95390(10) 0.81757(9) 0.0283(4) Uani 1 1 d . . .
C70 C 0.61155(19) 1.02545(11) 0.80938(10) 0.0364(5) Uani 1 1 d . . .
H70 H 0.573(2) 1.0387(13) 0.7731(11) 0.039(6) Uiso 1 1 d . . .
C71 C 0.6746(2) 1.07135(11) 0.85030(11) 0.0398(5) Uani 1 1 d . . .
H71 H 0.675(2) 1.1228(15) 0.8424(12) 0.057(8) Uiso 1 1 d . . .
C72 C 0.73760(18) 1.04553(10) 0.90000(10) 0.0338(5) Uani 1 1 d . . .
H72 H 0.7794(19) 1.0754(12) 0.9274(10) 0.029(6) Uiso 1 1 d . . .
C73 C 0.73596(15) 0.97467(9) 0.91091(8) 0.0248(4) Uani 1 1 d . . .
C74 C 0.5469(3) 0.90424(13) 0.76934(10) 0.0411(5) Uani 1 1 d . . .
H74A H 0.594(3) 0.8627(17) 0.7687(13) 0.070(9) Uiso 1 1 d . . .
H74B H 0.480(2) 0.8923(14) 0.7756(11) 0.043(7) Uiso 1 1 d . . .
C75 C 0.5300(2) 0.92993(14) 0.70951(10) 0.0476(6) Uani 1 1 d . . .
H75A H 0.4758 0.9680 0.7050 0.071 Uiso 1 1 calc R . .
H75B H 0.5009 0.8912 0.6817 0.071 Uiso 1 1 calc R . .
H75C H 0.6022 0.9474 0.7027 0.071 Uiso 1 1 calc R . .
C76 C 0.81386(18) 0.94933(10) 0.96383(9) 0.0281(4) Uani 1 1 d . . .
H76B H 0.7871(18) 0.9114(12) 0.9727(9) 0.023(5) Uiso 1 1 d . . .
H76A H 0.888(2) 0.9403(13) 0.9544(10) 0.040(7) Uiso 1 1 d . . .
C77 C 0.8372(3) 1.00043(13) 1.01614(11) 0.0558(7) Uani 1 1 d . . .
H77A H 0.8847 1.0398 1.0090 0.084 Uiso 1 1 calc R . .
H77B H 0.8762 0.9761 1.0500 0.084 Uiso 1 1 calc R . .
H77C H 0.7657 1.0182 1.0231 0.084 Uiso 1 1 calc R . .
C78 C 0.98880(14) 0.63566(9) 0.89791(8) 0.0217(4) Uani 1 1 d . . .
C79 C 1.03357(15) 0.61452(9) 0.95392(8) 0.0244(4) Uani 1 1 d . . .
C80 C 1.14641(17) 0.59588(11) 0.96774(10) 0.0329(4) Uani 1 1 d . . .
H80 H 1.1733(19) 0.5829(12) 1.0052(10) 0.032(6) Uiso 1 1 d . . .
C81 C 1.21309(18) 0.59658(13) 0.92735(11) 0.0397(5) Uani 1 1 d . . .
H81 H 1.289(2) 0.5847(15) 0.9360(12) 0.058(8) Uiso 1 1 d . . .
C82 C 1.16770(17) 0.61519(12) 0.87201(10) 0.0352(5) Uani 1 1 d . . .
H82 H 1.2125(19) 0.6132(12) 0.8448(10) 0.032(6) Uiso 1 1 d . . .
C83 C 1.05510(15) 0.63500(10) 0.85591(9) 0.0258(4) Uani 1 1 d . . .
C84 C 0.95792(17) 0.61105(10) 0.99681(8) 0.0265(4) Uani 1 1 d . . .
H84B H 0.917(2) 0.6558(13) 0.9952(10) 0.039(6) Uiso 1 1 d . . .
H84A H 0.9021(19) 0.5727(12) 0.9835(10) 0.033(6) Uiso 1 1 d . . .
C85 C 1.0147(2) 0.59590(13) 1.05792(10) 0.0422(5) Uani 1 1 d . . .
H85A H 1.0469 0.5490 1.0587 0.063 Uiso 1 1 calc R . .
H85B H 0.9590 0.5977 1.0824 0.063 Uiso 1 1 calc R . .
H85C H 1.0749 0.6311 1.0724 0.063 Uiso 1 1 calc R . .
C86 C 1.00552(17) 0.65534(11) 0.79553(9) 0.0294(4) Uani 1 1 d . . .
H86B H 0.9762(18) 0.7035(12) 0.7984(9) 0.028(5) Uiso 1 1 d . . .
H86A H 0.938(2) 0.6216(13) 0.7818(10) 0.041(7) Uiso 1 1 d . . .
C87 C 1.0843(2) 0.65189(14) 0.75354(10) 0.0417(5) Uani 1 1 d . . .
H87A H 1.1512 0.6820 0.7685 0.063 Uiso 1 1 calc R . .
H87B H 1.0451 0.6682 0.7161 0.063 Uiso 1 1 calc R . .
H87C H 1.1074 0.6033 0.7489 0.063 Uiso 1 1 calc R . .
C88 C 1.11469(16) 0.82425(11) 0.84997(9) 0.0278(4) Uani 1 1 d . . .
H88A H 1.0884 0.8345 0.8093 0.042 Uiso 1 1 calc R . .
H88B H 1.1543 0.7797 0.8529 0.042 Uiso 1 1 calc R . .
H88C H 1.1661 0.8622 0.8694 0.042 Uiso 1 1 calc R . .
C89 C 1.01486(14) 0.81878(9) 0.87823(8) 0.0198(3) Uani 1 1 d . . .
C90 C 1.03334(14) 0.80483(8) 0.93829(8) 0.0187(3) Uani 1 1 d . . .
C91 C 1.14020(15) 0.80010(9) 0.97451(8) 0.0228(4) Uani 1 1 d . . .
H91 H 1.2047(19) 0.8031(11) 0.9587(9) 0.027(5) Uiso 1 1 d . . .
C92 C 1.14898(15) 0.79310(10) 1.03279(8) 0.0248(4) Uani 1 1 d . . .
H92 H 1.219(2) 0.7919(12) 1.0568(10) 0.032(6) Uiso 1 1 d . . .
C93 C 1.05131(15) 0.78996(9) 1.05510(8) 0.0228(4) Uani 1 1 d . . .
H93 H 1.0592(17) 0.7845(11) 1.0964(9) 0.025(5) Uiso 1 1 d . . .
C94 C 0.94646(14) 0.79119(9) 1.01805(7) 0.0187(3) Uani 1 1 d . . .
C95 C 0.84017(15) 0.77996(9) 1.03728(7) 0.0196(3) Uani 1 1 d . . .
C96 C 0.84377(17) 0.77350(11) 1.10051(8) 0.0293(4) Uani 1 1 d . . .
H96A H 0.7674 0.7640 1.1063 0.044 Uiso 1 1 calc R . .
H96B H 0.8737 0.8175 1.1214 0.044 Uiso 1 1 calc R . .
H96C H 0.8925 0.7348 1.1151 0.044 Uiso 1 1 calc R . .
C97 C 0.88102(15) 0.85301(10) 0.79504(8) 0.0220(4) Uani 1 1 d . . .
C98 C 0.81592(16) 0.81419(10) 0.74727(8) 0.0259(4) Uani 1 1 d . . .
C99 C 0.79439(19) 0.84390(12) 0.69354(9) 0.0336(5) Uani 1 1 d . . .
H99 H 0.757(2) 0.8170(14) 0.6598(12) 0.049(7) Uiso 1 1 d . . .
C100 C 0.8306(2) 0.91070(12) 0.68668(9) 0.0373(5) Uani 1 1 d . . .
H100 H 0.815(2) 0.9321(13) 0.6469(11) 0.045(7) Uiso 1 1 d . . .
C101 C 0.88815(18) 0.95026(12) 0.73408(9) 0.0328(4) Uani 1 1 d . . .
H101 H 0.9098(17) 0.9975(12) 0.7307(9) 0.024(5) Uiso 1 1 d . . .
C102 C 0.91432(16) 0.92311(10) 0.78867(8) 0.0252(4) Uani 1 1 d . . .
C103 C 0.76915(18) 0.74099(11) 0.75097(8) 0.0307(4) Uani 1 1 d . . .
H10G H 0.7824 0.7295 0.7921 0.037 Uiso 1 1 calc R . .
H10H H 0.8122 0.7075 0.7317 0.037 Uiso 1 1 calc R . .
C104 C 0.6452(2) 0.72947(14) 0.72478(14) 0.0559(7) Uani 1 1 d . . .
H10A H 0.6009 0.7592 0.7458 0.084 Uiso 1 1 calc R . .
H10B H 0.6241 0.6800 0.7273 0.084 Uiso 1 1 calc R . .
H10C H 0.6302 0.7418 0.6843 0.084 Uiso 1 1 calc R . .
C105 C 0.97281(19) 0.96891(10) 0.83975(9) 0.0300(4) Uani 1 1 d . . .
H105 H 1.052(2) 0.9563(13) 0.8523(11) 0.043(7) Uiso 1 1 d . . .
H105 H 0.939(2) 0.9597(13) 0.8705(11) 0.041(7) Uiso 1 1 d . . .
C106 C 0.9715(2) 1.04740(11) 0.83123(11) 0.0415(5) Uani 1 1 d . . .
H10D H 1.0171 1.0586 0.8032 0.062 Uiso 1 1 calc R . .
H10E H 1.0029 1.0726 0.8681 0.062 Uiso 1 1 calc R . .
H10F H 0.8937 1.0617 0.8169 0.062 Uiso 1 1 calc R . .
C107 C 0.64158(14) 0.75886(10) 1.01212(7) 0.0208(3) Uani 1 1 d . . .
C108 C 0.57080(16) 0.81278(10) 1.02427(8) 0.0257(4) Uani 1 1 d . . .
C109 C 0.46241(17) 0.79483(12) 1.03081(9) 0.0319(4) Uani 1 1 d . . .
H109 H 0.415(2) 0.8314(13) 1.0395(10) 0.037(6) Uiso 1 1 d . . .
C110 C 0.42489(17) 0.72590(12) 1.02612(10) 0.0337(5) Uani 1 1 d . . .
H110 H 0.350(2) 0.7122(13) 1.0297(10) 0.042(7) Uiso 1 1 d . . .
C111 C 0.49725(16) 0.67302(11) 1.01663(9) 0.0281(4) Uani 1 1 d . . .
H111 H 0.4709(19) 0.6238(12) 1.0162(10) 0.033(6) Uiso 1 1 d . . .
C112 C 0.60603(15) 0.68827(10) 1.01006(7) 0.0217(4) Uani 1 1 d . . .
C113 C 0.6112(2) 0.88822(11) 1.03009(11) 0.0351(5) Uani 1 1 d . . .
H113 H 0.610(2) 0.9029(14) 0.9956(12) 0.044(7) Uiso 1 1 d . . .
H113 H 0.689(2) 0.8927(14) 1.0543(12) 0.051(8) Uiso 1 1 d . . .
C114 C 0.5439(4) 0.93825(16) 1.0595(2) 0.0970(15) Uani 1 1 d . . .
H11A H 0.4661 0.9388 1.0372 0.145 Uiso 1 1 calc R . .
H11B H 0.5779 0.9856 1.0621 0.145 Uiso 1 1 calc R . .
H11C H 0.5441 0.9228 1.0984 0.145 Uiso 1 1 calc R . .
C115 C 0.68601(16) 0.63104(10) 1.00170(8) 0.0236(4) Uani 1 1 d . . .
H115 H 0.7168(16) 0.6436(10) 0.9689(9) 0.018(5) Uiso 1 1 d . . .
H115 H 0.7466(19) 0.6340(11) 1.0343(10) 0.029(6) Uiso 1 1 d . . .
C116 C 0.63603(19) 0.55681(11) 0.99240(10) 0.0351(5) Uani 1 1 d . . .
H11D H 0.6091 0.5436 1.0267 0.053 Uiso 1 1 calc R . .
H11E H 0.6939 0.5242 0.9856 0.053 Uiso 1 1 calc R . .
H11F H 0.5728 0.5547 0.9589 0.053 Uiso 1 1 calc R . .
O1S O 0.2550 0.8886 0.7386 0.128 Uani 1 1 d . . .
H1SA H 0.3186 0.8788 0.7679 0.153 Uiso 1 1 calc R . .
C1S C 0.2672 1.0065 0.7861 0.160 Uani 1 1 d . . .
H1SB H 0.2321 1.0525 0.7845 0.241 Uiso 1 1 calc R . .
H1SC H 0.3459 1.0121 0.7827 0.241 Uiso 1 1 calc R . .
H1SD H 0.2645 0.9856 0.8228 0.241 Uiso 1 1 calc R . .
C2S C 0.2064 0.9607 0.7388 0.174 Uani 1 1 d . . .
H2SA H 0.2087 0.9823 0.7018 0.209 Uiso 1 1 calc R . .
H2SB H 0.1265 0.9564 0.7417 0.209 Uiso 1 1 calc R . .
C3S C 0.2068 0.8303 0.6937 0.160 Uani 1 1 d . . .
H3SA H 0.1328 0.8140 0.7002 0.192 Uiso 1 1 calc R . .
H3SB H 0.1943 0.8496 0.6548 0.192 Uiso 1 1 calc R . .
C4S C 0.2822 0.7697 0.6958 0.216 Uani 1 1 d . . .
H4SA H 0.2480 0.7338 0.6663 0.324 Uiso 1 1 calc R . .
H4SB H 0.2935 0.7497 0.7339 0.324 Uiso 1 1 calc R . .
H4SC H 0.3552 0.7854 0.6887 0.324 Uiso 1 1 calc R . .
C5S C 0.0212 1.0644 0.6148 0.174 Uani 1 1 d . . .
H5SA H 0.0774 1.1011 0.6318 0.261 Uiso 1 1 calc R . .
H5SB H 0.0542 1.0312 0.5909 0.261 Uiso 1 1 calc R . .
H5SC H -0.0027 1.0394 0.6456 0.261 Uiso 1 1 calc R . .
C6S C -0.0911 1.1015 0.5738 0.279 Uani 1 1 d . . .
H6SA H -0.1257 1.1344 0.5980 0.335 Uiso 1 1 calc R . .
H6SB H -0.0668 1.1286 0.5437 0.335 Uiso 1 1 calc R . .
C7S C -0.1632 1.0542 0.5504 0.222 Uani 1 1 d . . .
H7SA H -0.1872 1.0270 0.5805 0.266 Uiso 1 1 calc R . .
H7SB H -0.1286 1.0214 0.5261 0.266 Uiso 1 1 calc R . .
C8S C -0.2769 1.0914 0.5092 0.154 Uani 1 1 d . . .
H8SA H -0.3380 1.0555 0.4967 0.185 Uiso 1 1 calc R . .
H8SB H -0.3051 1.1288 0.5322 0.185 Uiso 1 1 calc R . .
C9S C -0.2481 1.1199 0.4612 0.204 Uani 1 1 d . . .
H9SA H -0.3137 1.1427 0.4385 0.306 Uiso 1 1 calc R . .
H9SB H -0.2237 1.0824 0.4375 0.306 Uiso 1 1 calc R . .
H9SC H -0.1865 1.1547 0.4737 0.306 Uiso 1 1 calc R . .
H18A H 0.5289 0.3502 0.4993 0.050 Uiso 1 1 d . . .
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'
Fe Fe 0.3463 0.8444 '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'
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
N5 Fe1 N2 138.95(6) . . ?
N5 Fe1 N4 79.44(6) . . ?
N2 Fe1 N4 130.46(6) . . ?
N5 Fe1 N1 127.92(6) . . ?
N2 Fe1 N1 78.99(6) . . ?
N4 Fe1 N1 101.15(6) . . ?
C2 N1 C10 119.62(16) . . ?
C2 N1 Fe1 111.26(12) . . ?
C10 N1 Fe1 129.12(12) . . ?
C7 N2 C3 119.00(15) . . ?
C7 N2 Fe1 126.88(12) . . ?
C3 N2 Fe1 114.02(11) . . ?
C8 N3 C20 120.38(15) . . ?
C31 N4 C39 120.61(16) . . ?
C31 N4 Fe1 110.84(12) . . ?
C39 N4 Fe1 128.55(13) . . ?
C36 N5 C32 118.44(15) . . ?
C36 N5 Fe1 127.64(12) . . ?
C32 N5 Fe1 113.79(12) . . ?
C37 N6 C49 120.67(16) . . ?
N1 C2 C3 115.80(16) . . ?
N1 C2 C1 124.64(17) . . ?
C3 C2 C1 119.55(17) . . ?
N2 C3 C4 120.40(16) . . ?
N2 C3 C2 115.58(15) . . ?
C4 C3 C2 123.92(17) . . ?
C5 C4 C3 119.80(18) . . ?
C4 C5 C6 119.45(18) . . ?
C7 C6 C5 119.57(18) . . ?
N2 C7 C6 121.39(17) . . ?
N2 C7 C8 116.20(15) . . ?
C6 C7 C8 122.30(17) . . ?
N3 C8 C7 116.99(16) . . ?
N3 C8 C9 124.30(17) . . ?
C7 C8 C9 118.69(16) . . ?
C11 C10 C15 119.84(18) . . ?
C11 C10 N1 119.31(18) . . ?
C15 C10 N1 120.66(18) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C16 119.7(2) . . ?
C10 C11 C16 122.05(18) . . ?
C13 C12 C11 122.0(2) . . ?
C14 C13 C12 119.3(2) . . ?
C13 C14 C15 121.5(2) . . ?
C14 C15 C10 118.7(2) . . ?
C14 C15 C18 117.9(2) . . ?
C10 C15 C18 123.23(18) . . ?
C11 C16 C17 115.2(2) . . ?
C19' C18 C15 121.5(4) . . ?
C19' C18 C19 61.3(4) . . ?
C15 C18 C19 114.2(2) . . ?
C25 C20 C21 119.99(17) . . ?
C25 C20 N3 121.72(16) . . ?
C21 C20 N3 118.13(16) . . ?
C22 C21 C20 119.10(18) . . ?
C22 C21 C26 121.17(18) . . ?
C20 C21 C26 119.73(17) . . ?
C23 C22 C21 121.3(2) . . ?
C22 C23 C24 119.3(2) . . ?
C23 C24 C25 121.45(19) . . ?
C20 C25 C24 118.82(19) . . ?
C20 C25 C28 123.50(19) . . ?
C24 C25 C28 117.68(19) . . ?
C27 C26 C21 115.30(18) . . ?
C29 C28 C25 114.1(2) . . ?
N4 C31 C32 116.34(17) . . ?
N4 C31 C30 124.95(18) . . ?
C32 C31 C30 118.68(17) . . ?
N5 C32 C33 120.85(18) . . ?
N5 C32 C31 115.21(16) . . ?
C33 C32 C31 123.83(18) . . ?
C34 C33 C32 120.0(2) . . ?
C33 C34 C35 119.0(2) . . ?
C36 C35 C34 119.94(19) . . ?
N5 C36 C35 121.46(18) . . ?
N5 C36 C37 116.54(16) . . ?
C35 C36 C37 121.96(17) . . ?
N6 C37 C36 117.34(16) . . ?
N6 C37 C38 124.08(17) . . ?
C36 C37 C38 118.57(17) . . ?
C44 C39 C40 119.43(19) . . ?
C44 C39 N4 119.63(18) . . ?
C40 C39 N4 120.7(2) . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C45 119.5(2) . . ?
C39 C40 C45 122.2(2) . . ?
C42 C41 C40 121.9(2) . . ?
C41 C42 C43 119.7(2) . . ?
C42 C43 C44 121.6(3) . . ?
C43 C44 C39 118.6(2) . . ?
C43 C44 C47 118.9(2) . . ?
C39 C44 C47 122.41(18) . . ?
C46 C45 C40 116.2(3) . . ?
C48 C47 C44 116.8(2) . . ?
C54 C49 C50 120.27(18) . . ?
C54 C49 N6 119.17(17) . . ?
C50 C49 N6 120.43(17) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 C55 121.2(2) . . ?
C49 C50 C55 120.08(18) . . ?
C52 C51 C50 121.5(2) . . ?
C53 C52 C51 119.2(2) . . ?
C52 C53 C54 121.7(2) . . ?
C53 C54 C49 118.61(19) . . ?
C53 C54 C57 118.99(18) . . ?
C49 C54 C57 122.39(17) . . ?
C50 C55 C56 116.4(2) . . ?
C54 C57 C58 112.71(17) . . ?
N11 Fe2 N8 140.68(6) . . ?
N11 Fe2 N7 129.66(6) . . ?
N8 Fe2 N7 79.83(6) . . ?
N11 Fe2 N10 79.41(6) . . ?
N8 Fe2 N10 124.23(6) . . ?
N7 Fe2 N10 102.07(6) . . ?
C60 N7 C68 120.12(15) . . ?
C60 N7 Fe2 111.45(11) . . ?
C68 N7 Fe2 128.43(12) . . ?
C65 N8 C61 119.19(14) . . ?
C65 N8 Fe2 127.84(11) . . ?
C61 N8 Fe2 112.53(11) . . ?
C66 N9 C78 120.78(15) . . ?
C89 N10 C97 120.04(15) . . ?
C89 N10 Fe2 111.62(12) . . ?
C97 N10 Fe2 128.33(11) . . ?
C94 N11 C90 119.45(15) . . ?
C94 N11 Fe2 125.94(12) . . ?
C90 N11 Fe2 114.18(11) . . ?
C95 N12 C107 121.14(15) . . ?
N7 C60 C61 115.69(15) . . ?
N7 C60 C59 124.74(16) . . ?
C61 C60 C59 119.54(16) . . ?
N8 C61 C62 120.53(16) . . ?
N8 C61 C60 115.74(15) . . ?
C62 C61 C60 123.70(16) . . ?
C63 C62 C61 119.33(17) . . ?
C62 C63 C64 119.56(17) . . ?
C65 C64 C63 119.89(17) . . ?
N8 C65 C64 121.15(16) . . ?
N8 C65 C66 116.51(15) . . ?
C64 C65 C66 122.13(16) . . ?
N9 C66 C65 118.01(15) . . ?
N9 C66 C67 123.59(16) . . ?
C65 C66 C67 118.37(15) . . ?
C73 C68 C69 119.77(17) . . ?
C73 C68 N7 120.43(16) . . ?
C69 C68 N7 119.56(16) . . ?
C70 C69 C68 118.51(19) . . ?
C70 C69 C74 120.17(19) . . ?
C68 C69 C74 121.18(18) . . ?
C71 C70 C69 121.7(2) . . ?
C70 C71 C72 119.3(2) . . ?
C71 C72 C73 121.7(2) . . ?
C72 C73 C68 118.68(18) . . ?
C72 C73 C76 118.81(18) . . ?
C68 C73 C76 122.41(17) . . ?
C75 C74 C69 116.8(2) . . ?
C73 C76 C77 115.85(18) . . ?
C79 C78 C83 120.68(17) . . ?
C79 C78 N9 118.29(16) . . ?
C83 C78 N9 120.95(17) . . ?
C80 C79 C78 118.53(19) . . ?
C80 C79 C84 122.10(18) . . ?
C78 C79 C84 119.36(16) . . ?
C81 C80 C79 121.4(2) . . ?
C82 C81 C80 119.8(2) . . ?
C81 C82 C83 121.2(2) . . ?
C82 C83 C78 118.34(19) . . ?
C82 C83 C86 121.25(18) . . ?
C78 C83 C86 120.41(16) . . ?
C85 C84 C79 116.35(18) . . ?
C83 C86 C87 115.96(18) . . ?
N10 C89 C90 116.04(15) . . ?
N10 C89 C88 124.62(16) . . ?
C90 C89 C88 119.31(16) . . ?
N11 C90 C91 120.34(16) . . ?
N11 C90 C89 115.45(15) . . ?
C91 C90 C89 124.19(16) . . ?
C92 C91 C90 119.58(18) . . ?
C91 C92 C93 119.74(17) . . ?
C94 C93 C92 119.60(17) . . ?
N11 C94 C93 121.09(17) . . ?
N11 C94 C95 116.00(15) . . ?
C93 C94 C95 122.74(16) . . ?
N12 C95 C94 117.13(16) . . ?
N12 C95 C96 123.75(17) . . ?
C94 C95 C96 119.11(15) . . ?
C98 C97 C102 119.59(17) . . ?
C98 C97 N10 120.99(16) . . ?
C102 C97 N10 119.29(16) . . ?
C99 C98 C97 119.02(19) . . ?
C99 C98 C103 117.63(18) . . ?
C97 C98 C103 123.35(17) . . ?
C100 C99 C98 121.4(2) . . ?
C99 C100 C101 119.5(2) . . ?
C100 C101 C102 121.8(2) . . ?
C101 C102 C97 118.42(18) . . ?
C101 C102 C105 120.22(18) . . ?
C97 C102 C105 121.32(17) . . ?
C98 C103 C104 115.69(18) . . ?
C102 C105 C106 115.94(18) . . ?
C112 C107 C108 120.45(17) . . ?
C112 C107 N12 118.19(16) . . ?
C108 C107 N12 121.24(17) . . ?
C109 C108 C107 118.81(18) . . ?
C109 C108 C113 120.54(18) . . ?
C107 C108 C113 120.65(18) . . ?
C110 C109 C108 121.06(19) . . ?
C109 C110 C111 119.51(19) . . ?
C110 C111 C112 121.49(19) . . ?
C111 C112 C107 118.53(17) . . ?
C111 C112 C115 121.66(17) . . ?
C107 C112 C115 119.81(16) . . ?
C108 C113 C114 115.7(2) . . ?
C112 C115 C116 116.12(17) . . ?
C2S O1S C3S 123.1 . . ?
C1S C2S O1S 112.5 . . ?
C4S C3S O1S 112.5 . . ?
C7S C6S C5S 109.9 . . ?
C6S C7S C8S 110.0 . . ?
C9S C8S C7S 110.3 . . ?
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 N5 1.9864(15) . ?
Fe1 N2 1.9853(15) . ?
Fe1 N4 2.1098(16) . ?
Fe1 N1 2.1246(16) . ?
N1 C2 1.332(2) . ?
N1 C10 1.437(2) . ?
N2 C7 1.367(2) . ?
N2 C3 1.390(2) . ?
N3 C8 1.291(2) . ?
N3 C20 1.440(2) . ?
N4 C31 1.334(3) . ?
N4 C39 1.432(2) . ?
N5 C36 1.369(2) . ?
N5 C32 1.387(2) . ?
N6 C37 1.291(2) . ?
N6 C49 1.435(2) . ?
C1 C2 1.509(3) . ?
C2 C3 1.435(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.403(3) . ?
C6 C7 1.382(3) . ?
C7 C8 1.478(3) . ?
C8 C9 1.503(3) . ?
C10 C11 1.405(3) . ?
C10 C15 1.412(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.508(3) . ?
C12 C13 1.374(4) . ?
C13 C14 1.366(4) . ?
C14 C15 1.395(3) . ?
C15 C18 1.512(3) . ?
C16 C17 1.515(4) . ?
C18 C19' 1.384(8) . ?
C18 C19 1.523(4) . ?
C20 C25 1.402(3) . ?
C20 C21 1.406(3) . ?
C21 C22 1.396(3) . ?
C21 C26 1.515(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.402(3) . ?
C25 C28 1.510(3) . ?
C26 C27 1.505(3) . ?
C28 C29 1.492(4) . ?
C30 C31 1.516(3) . ?
C31 C32 1.435(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.372(3) . ?
C34 C35 1.402(3) . ?
C35 C36 1.378(3) . ?
C36 C37 1.481(3) . ?
C37 C38 1.500(3) . ?
C39 C44 1.406(3) . ?
C39 C40 1.413(3) . ?
C40 C41 1.402(3) . ?
C40 C45 1.507(4) . ?
C41 C42 1.353(4) . ?
C42 C43 1.368(4) . ?
C43 C44 1.397(3) . ?
C44 C47 1.494(3) . ?
C45 C46 1.501(4) . ?
C47 C48 1.488(4) . ?
C49 C54 1.398(3) . ?
C49 C50 1.413(3) . ?
C50 C51 1.395(3) . ?
C50 C55 1.505(3) . ?
C51 C52 1.379(4) . ?
C52 C53 1.379(3) . ?
C53 C54 1.401(3) . ?
C54 C57 1.506(3) . ?
C55 C56 1.520(3) . ?
C57 C58 1.522(3) . ?
Fe2 N11 1.9815(15) . ?
Fe2 N8 1.9855(15) . ?
Fe2 N7 2.0837(15) . ?
Fe2 N10 2.1091(15) . ?
N7 C60 1.331(2) . ?
N7 C68 1.424(2) . ?
N8 C65 1.368(2) . ?
N8 C61 1.392(2) . ?
N9 C66 1.285(2) . ?
N9 C78 1.441(2) . ?
N10 C89 1.334(2) . ?
N10 C97 1.433(2) . ?
N11 C94 1.368(2) . ?
N11 C90 1.385(2) . ?
N12 C95 1.292(2) . ?
N12 C107 1.439(2) . ?
C59 C60 1.510(2) . ?
C60 C61 1.430(2) . ?
C61 C62 1.399(3) . ?
C62 C63 1.379(3) . ?
C63 C64 1.406(3) . ?
C64 C65 1.374(2) . ?
C65 C66 1.484(2) . ?
C66 C67 1.508(2) . ?
C68 C73 1.408(3) . ?
C68 C69 1.416(3) . ?
C69 C70 1.386(3) . ?
C69 C74 1.509(3) . ?
C70 C71 1.375(3) . ?
C71 C72 1.377(3) . ?
C72 C73 1.384(3) . ?
C73 C76 1.506(3) . ?
C74 C75 1.496(3) . ?
C76 C77 1.523(3) . ?
C78 C79 1.405(3) . ?
C78 C83 1.409(3) . ?
C79 C80 1.394(3) . ?
C79 C84 1.513(3) . ?
C80 C81 1.381(3) . ?
C81 C82 1.377(3) . ?
C82 C83 1.401(3) . ?
C83 C86 1.502(3) . ?
C84 C85 1.511(3) . ?
C86 C87 1.523(3) . ?
C88 C89 1.509(3) . ?
C89 C90 1.434(2) . ?
C90 C91 1.402(2) . ?
C91 C92 1.379(3) . ?
C92 C93 1.399(3) . ?
C93 C94 1.386(2) . ?
C94 C95 1.473(3) . ?
C95 C96 1.505(3) . ?
C97 C98 1.412(3) . ?
C97 C102 1.411(3) . ?
C98 C99 1.393(3) . ?
C98 C103 1.509(3) . ?
C99 C100 1.366(3) . ?
C100 C101 1.380(3) . ?
C101 C102 1.391(3) . ?
C102 C105 1.506(3) . ?
C103 C104 1.510(3) . ?
C105 C106 1.516(3) . ?
C107 C112 1.400(3) . ?
C107 C108 1.409(3) . ?
C108 C109 1.396(3) . ?
C108 C113 1.502(3) . ?
C109 C110 1.374(3) . ?
C110 C111 1.390(3) . ?
C111 C112 1.389(3) . ?
C112 C115 1.506(3) . ?
C113 C114 1.510(4) . ?
C115 C116 1.518(3) . ?
O1S C2S 1.5020 . ?
O1S C3S 1.5284 . ?
C1S C2S 1.4546 . ?
C3S C4S 1.4814 . ?
C5S C6S 1.6811 . ?
C6S C7S 1.2710 . ?
C7S C8S 1.6968 . ?
C8S C9S 1.3907 . ?
