#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309674.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_4309674
loop_
_publ_author_name
'Krzysztof Chłopek'
'Eckhard Bill'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
Molecular and Electronic Structure of Five-Coordinate Complexes of
Iron(II/III) Containingo-Diiminobenzosemiquinonate(1-) π Radical Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7087
_journal_page_last               7098
_journal_paper_doi               10.1021/ic050829k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[C40 H39 Fe N5], (C16 H19 N)'
_chemical_formula_sum            'C56 H58 Fe N6'
_chemical_formula_weight         870.93
_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                90.92(1)
_cell_angle_beta                 104.33(1)
_cell_angle_gamma                100.85(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0549(4)
_cell_length_b                   13.2152(8)
_cell_length_c                   18.2622(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2304.1(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '489 images at 1.5 deg. in ω, 24 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8064
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+4.2542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                5813
_reflns_number_total             8064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050829ksi20050523_064057_6.cif
_cod_data_source_block           7
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+4.2542P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+4.2542P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2304.1(2)
_cod_database_code               4309674
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73369(5) -0.28789(4) -0.09569(3) 0.01686(15) Uani 1 d D . .
N1 N 0.5972(3) -0.2114(2) -0.13719(18) 0.0204(7) Uani 1 d D . .
H1 H 0.511(3) -0.232(3) -0.146(2) 0.024 Uiso 1 d D . .
C1 C 0.6432(4) -0.1150(3) -0.1568(2) 0.0210(8) Uani 1 d . . .
C2 C 0.5641(4) -0.0420(3) -0.1870(2) 0.0264(9) Uani 1 d . . .
H2 H 0.4650 -0.0582 -0.1964 0.032 Uiso 1 calc R . .
C3 C 0.6289(4) 0.0532(3) -0.2033(2) 0.0294(10) Uani 1 d . . .
H3 H 0.5745 0.1028 -0.2229 0.035 Uiso 1 calc R . .
C4 C 0.7744(4) 0.0771(3) -0.1909(2) 0.0276(9) Uani 1 d . . .
H4 H 0.8182 0.1429 -0.2026 0.033 Uiso 1 calc R . .
C5 C 0.8552(4) 0.0062(3) -0.1621(2) 0.0237(9) Uani 1 d . . .
H5 H 0.9539 0.0228 -0.1547 0.028 Uiso 1 calc R . .
C6 C 0.7914(4) -0.0901(3) -0.1436(2) 0.0198(8) Uani 1 d . . .
N7 N 0.8553(3) -0.1688(2) -0.11340(17) 0.0183(7) Uani 1 d . . .
C8 C 1.0038(4) -0.1545(3) -0.0999(2) 0.0179(8) Uani 1 d . . .
C9 C 1.0634(4) -0.1799(3) -0.1564(2) 0.0254(9) Uani 1 d . . .
H9 H 1.0057 -0.2047 -0.2053 0.030 Uiso 1 calc R . .
C10 C 1.2088(4) -0.1692(3) -0.1415(2) 0.0292(10) Uani 1 d . . .
H10 H 1.2500 -0.1868 -0.1803 0.035 Uiso 1 calc R . .
C11 C 1.2925(4) -0.1329(3) -0.0704(2) 0.0274(9) Uani 1 d . . .
H11 H 1.3913 -0.1253 -0.0604 0.033 Uiso 1 calc R . .
C12 C 1.2329(4) -0.1075(3) -0.0140(2) 0.0271(9) Uani 1 d . . .
H12 H 1.2906 -0.0828 0.0348 0.033 Uiso 1 calc R . .
C13 C 1.0889(4) -0.1182(3) -0.0286(2) 0.0242(9) Uani 1 d . . .
H13 H 1.0482 -0.1005 0.0103 0.029 Uiso 1 calc R . .
N21 N 0.8649(3) -0.3739(2) -0.08258(18) 0.0191(7) Uani 1 d D . .
H21 H 0.951(3) -0.354(3) -0.076(2) 0.023 Uiso 1 d D . .
C21 C 0.8155(4) -0.4769(3) -0.09066(19) 0.0167(8) Uani 1 d . . .
C22 C 0.8922(4) -0.5564(3) -0.0845(2) 0.0200(8) Uani 1 d . . .
H22 H 0.9916 -0.5402 -0.0733 0.024 Uiso 1 calc R . .
C23 C 0.8224(4) -0.6578(3) -0.0947(2) 0.0234(9) Uani 1 d . . .
H23 H 0.8743 -0.7115 -0.0904 0.028 Uiso 1 calc R . .
C24 C 0.6757(4) -0.6830(3) -0.1113(2) 0.0228(9) Uani 1 d . . .
H24 H 0.6297 -0.7534 -0.1178 0.027 Uiso 1 calc R . .
C25 C 0.5975(4) -0.6071(3) -0.1183(2) 0.0196(8) Uani 1 d . . .
H25 H 0.4981 -0.6250 -0.1305 0.024 Uiso 1 calc R . .
C26 C 0.6659(4) -0.5025(3) -0.1073(2) 0.0171(8) Uani 1 d . . .
N27 N 0.6073(3) -0.4169(2) -0.11011(16) 0.0164(7) Uani 1 d . . .
C28 C 0.4585(4) -0.4296(3) -0.1292(2) 0.0180(8) Uani 1 d . . .
C29 C 0.3942(4) -0.4001(3) -0.0755(2) 0.0207(8) Uani 1 d . . .
H29 H 0.4486 -0.3765 -0.0258 0.025 Uiso 1 calc R . .
C30 C 0.2509(4) -0.4052(3) -0.0943(2) 0.0243(9) Uani 1 d . . .
H30 H 0.2072 -0.3858 -0.0572 0.029 Uiso 1 calc R . .
C31 C 0.1707(4) -0.4383(3) -0.1668(2) 0.0238(9) Uani 1 d . . .
H31 H 0.0728 -0.4400 -0.1800 0.029 Uiso 1 calc R . .
C32 C 0.2348(4) -0.4687(3) -0.2197(2) 0.0243(9) Uani 1 d . . .
H32 H 0.1802 -0.4926 -0.2693 0.029 Uiso 1 calc R . .
C33 C 0.3774(4) -0.4646(3) -0.2012(2) 0.0227(9) Uani 1 d . . .
H33 H 0.4202 -0.4860 -0.2381 0.027 Uiso 1 calc R . .
N40 N 0.7499(8) -0.2505(5) 0.02386(16) 0.0198(7) Uiso 0.669(4) d PGD A 1
C41 C 0.7241(6) -0.1561(4) 0.04511(17) 0.0237(11) Uiso 0.669(4) d PG A 1
H41 H 0.6874 -0.1128 0.0075 0.028 Uiso 0.669(4) calc PR A 1
C42 C 0.7519(5) -0.1251(3) 0.1214(2) 0.0219(12) Uiso 0.669(4) d PGD A 1
H42 H 0.7343 -0.0605 0.1359 0.026 Uiso 0.669(4) calc PR A 1
C43 C 0.8056(5) -0.1885(3) 0.17641(14) 0.0252(13) Uiso 0.669(4) d PGD A 1
C44 C 0.8314(5) -0.2829(3) 0.1552(2) 0.0284(12) Uiso 0.669(4) d PGD A 1
H44 H 0.8681 -0.3263 0.1928 0.034 Uiso 0.669(4) calc PR A 1
C45 C 0.8036(8) -0.3140(4) 0.0789(2) 0.0237(9) Uiso 0.669(4) d PG A 1
H45 H 0.8212 -0.3785 0.0644 0.028 Uiso 0.669(4) calc PR A 1
C46 C 0.8544(6) -0.1518(4) 0.2617(3) 0.0281(13) Uani 0.669(4) d PD A 1
H46 H 0.9588 -0.1424 0.2777 0.034 Uiso 0.669(4) calc PR A 1
C47 C 0.7936(8) -0.2341(6) 0.3092(3) 0.024(2) Uani 0.669(4) d PD A 1
C48 C 0.6481(10) -0.2637(6) 0.2968(5) 0.047(2) Uani 0.669(4) d P A 1
H48 H 0.5882 -0.2317 0.2598 0.057 Uiso 0.669(4) calc PR A 1
C49 C 0.5897(12) -0.3404(8) 0.3388(6) 0.066(3) Uani 0.669(4) d P A 1
H49 H 0.4918 -0.3598 0.3337 0.079 Uiso 0.669(4) calc PR A 1
C50 C 0.691(3) -0.3871(16) 0.3901(11) 0.092(8) Uani 0.669(4) d P A 1
H50 H 0.6567 -0.4427 0.4171 0.110 Uiso 0.669(4) calc PR A 1
C51 C 0.828(2) -0.3573(8) 0.4020(7) 0.063(4) Uani 0.669(4) d P A 1
H51 H 0.8907 -0.3879 0.4387 0.076 Uiso 0.669(4) calc PR A 1
C52 C 0.8783(14) -0.2818(7) 0.3603(5) 0.043(2) Uani 0.669(4) d P A 1
H52 H 0.9767 -0.2619 0.3674 0.052 Uiso 0.669(4) calc PR A 1
C53 C 0.8146(15) -0.0461(5) 0.2774(5) 0.037(2) Uani 0.669(4) d PD A 1
H53A H 0.8502 0.0057 0.2447 0.045 Uiso 0.669(4) calc PR A 1
H53B H 0.7114 -0.0542 0.2655 0.045 Uiso 0.669(4) calc PR A 1
C54 C 0.8791(9) -0.0090(5) 0.3615(4) 0.0434(19) Uani 0.669(4) d PD A 1
H54A H 0.8332 -0.0564 0.3934 0.052 Uiso 0.669(4) calc PR A 1
H54B H 0.9799 -0.0120 0.3749 0.052 Uiso 0.669(4) calc PR A 1
N40X N 0.7494(16) -0.2465(10) 0.0213(3) 0.0198(7) Uiso 0.331(4) d PGD A 2
C41X C 0.6948(12) -0.1611(8) 0.0353(3) 0.0237(11) Uiso 0.331(4) d PG A 2
H41X H 0.6612 -0.1206 -0.0051 0.028 Uiso 0.331(4) calc PR A 2
C42X C 0.6894(9) -0.1350(6) 0.1084(4) 0.0219(12) Uiso 0.331(4) d PGD A 2
H42X H 0.6521 -0.0766 0.1179 0.026 Uiso 0.331(4) calc PR A 2
C43X C 0.7385(10) -0.1943(6) 0.1675(3) 0.0252(13) Uiso 0.331(4) d PGD A 2
C44X C 0.7931(11) -0.2796(6) 0.1535(4) 0.0284(12) Uiso 0.331(4) d PGD A 2
H44X H 0.8267 -0.3201 0.1939 0.034 Uiso 0.331(4) calc PR A 2
C45X C 0.7985(15) -0.3057(9) 0.0804(5) 0.0237(9) Uiso 0.331(4) d PG A 2
H45X H 0.8358 -0.3641 0.0709 0.028 Uiso 0.331(4) calc PR A 2
C46X C 0.7397(11) -0.1614(6) 0.2487(5) 0.0281(13) Uani 0.331(4) d PD A 2
H46X H 0.6427 -0.1494 0.2436 0.034 Uiso 0.331(4) calc PR A 2
C47X C 0.749(3) -0.2498(13) 0.3011(7) 0.024(2) Uani 0.331(4) d PD A 2
C48X C 0.654(2) -0.3143(16) 0.3290(12) 0.047(2) Uani 0.331(4) d P A 2
H48X H 0.5586 -0.3123 0.3056 0.057 Uiso 0.331(4) calc PR A 2
C49X C 0.672(4) -0.381(3) 0.385(3) 0.066(3) Uani 0.331(4) d P A 2
H49X H 0.5980 -0.4202 0.4027 0.079 Uiso 0.331(4) calc PR A 2
C50X C 0.808(6) -0.385(3) 0.412(2) 0.092(8) Uani 0.331(4) d P A 2
H50X H 0.8280 -0.4383 0.4449 0.110 Uiso 0.331(4) calc PR A 2
C51X C 0.930(3) -0.3163(14) 0.3966(11) 0.063(4) Uani 0.331(4) d P A 2
H51X H 1.0239 -0.3172 0.4227 0.076 Uiso 0.331(4) calc PR A 2
C52X C 0.893(3) -0.2491(17) 0.3391(12) 0.043(2) Uani 0.331(4) d P A 2
H52X H 0.9652 -0.2022 0.3251 0.052 Uiso 0.331(4) calc PR A 2
C53X C 0.831(4) -0.0600(11) 0.2821(10) 0.037(2) Uani 0.331(4) d PD A 2
H53C H 0.8242 -0.0088 0.2431 0.045 Uiso 0.331(4) calc PR A 2
H53D H 0.9292 -0.0681 0.2987 0.045 Uiso 0.331(4) calc PR A 2
C54X C 0.7845(19) -0.0187(10) 0.3526(7) 0.0434(19) Uani 0.331(4) d PD A 2
H54C H 0.8068 -0.0631 0.3952 0.052 Uiso 0.331(4) calc PR A 2
H54D H 0.6821 -0.0220 0.3386 0.052 Uiso 0.331(4) calc PR A 2
C55 C 0.8638(7) 0.0973(4) 0.3782(3) 0.0629(16) Uani 1 d . . .
H55A H 0.9138 0.1443 0.3478 0.075 Uiso 1 calc R B 1
H55B H 0.7633 0.1005 0.3613 0.075 Uiso 1 calc R B 1
C56 C 0.9155(8) 0.1360(5) 0.4576(3) 0.084(2) Uani 1 d . . .
H56A H 0.9126 0.2095 0.4618 0.127 Uiso 1 calc R . .
H56B H 1.0122 0.1267 0.4769 0.127 Uiso 1 calc R . .
H56C H 0.8565 0.0976 0.4874 0.127 Uiso 1 calc R . .
C60 C 0.3275(5) 0.2623(4) 0.3394(3) 0.0432(12) Uani 1 d . . .
H60 H 0.3261 0.2416 0.2862 0.052 Uiso 1 calc R . .
C61 C 0.4801(5) 0.3012(3) 0.3814(3) 0.0393(11) Uani 1 d . . .
C62 C 0.5870(5) 0.2981(4) 0.3479(3) 0.0432(12) Uani 1 d . . .
H62 H 0.5668 0.2720 0.2967 0.052 Uiso 1 calc R . .
C63 C 0.7246(5) 0.3330(4) 0.3885(3) 0.0511(13) Uani 1 d . . .
H63 H 0.7966 0.3303 0.3637 0.061 Uiso 1 calc R . .
N64 N 0.7616(5) 0.3701(3) 0.4607(3) 0.0629(13) Uani 1 d . . .
C65 C 0.6546(6) 0.3736(4) 0.4933(3) 0.0581(15) Uani 1 d . . .
H65 H 0.6769 0.4002 0.5444 0.070 Uiso 1 calc R . .
C66 C 0.5166(5) 0.3408(4) 0.4564(3) 0.0484(13) Uani 1 d . . .
H66 H 0.4458 0.3450 0.4818 0.058 Uiso 1 calc R . .
C67 C 0.2475(4) 0.3481(4) 0.3353(2) 0.0395(12) Uani 1 d . . .
C68 C 0.2698(5) 0.4265(4) 0.2872(3) 0.0442(12) Uani 1 d . . .
H68 H 0.3305 0.4218 0.2553 0.053 Uiso 1 calc R . .
C69 C 0.2069(5) 0.5102(4) 0.2843(3) 0.0471(13) Uani 1 d . . .
H69 H 0.2262 0.5627 0.2513 0.057 Uiso 1 calc R . .
C70 C 0.1166(5) 0.5195(4) 0.3282(3) 0.0466(13) Uani 1 d . . .
H70 H 0.0730 0.5776 0.3263 0.056 Uiso 1 calc R . .
C71 C 0.0917(5) 0.4426(4) 0.3746(3) 0.0524(14) Uani 1 d . . .
H71 H 0.0285 0.4473 0.4050 0.063 Uiso 1 calc R . .
C72 C 0.1547(5) 0.3581(4) 0.3792(3) 0.0495(13) Uani 1 d . . .
H72 H 0.1349 0.3063 0.4126 0.059 Uiso 1 calc R . .
C73 C 0.2704(6) 0.1642(4) 0.3745(3) 0.0554(14) Uani 1 d . . .
H73A H 0.2704 0.1827 0.4273 0.066 Uiso 1 calc R . .
H73B H 0.1719 0.1380 0.3461 0.066 Uiso 1 calc R . .
C74 C 0.3513(6) 0.0781(4) 0.3753(3) 0.0579(15) Uani 1 d . . .
H74A H 0.3553 0.0618 0.3229 0.069 Uiso 1 calc R . .
H74B H 0.4485 0.1031 0.4059 0.069 Uiso 1 calc R . .
C75 C 0.2900(7) -0.0199(5) 0.4066(4) 0.083(2) Uani 1 d . . .
H75A H 0.1946 -0.0470 0.3744 0.099 Uiso 1 calc R . .
H75B H 0.2815 -0.0031 0.4581 0.099 Uiso 1 calc R . .
C76 C 0.3769(9) -0.1045(5) 0.4108(4) 0.101(3) Uani 1 d . . .
H76A H 0.3313 -0.1655 0.4316 0.151 Uiso 1 calc R . .
H76B H 0.4709 -0.0791 0.4437 0.151 Uiso 1 calc R . .
H76C H 0.3839 -0.1231 0.3599 0.151 Uiso 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'
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'
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
N21 Fe1 N1 164.08(13) . . ?
N21 Fe1 N7 95.86(13) . . ?
N1 Fe1 N7 82.24(13) . . ?
N21 Fe1 N27 81.71(13) . . ?
N1 Fe1 N27 95.23(13) . . ?
N7 Fe1 N27 162.16(12) . . ?
N21 Fe1 N40X 99.6(3) . . ?
N1 Fe1 N40X 96.3(3) . . ?
N7 Fe1 N40X 97.0(4) . . ?
N27 Fe1 N40X 100.9(4) . . ?
N21 Fe1 N40 98.35(18) . . ?
N1 Fe1 N40 97.56(18) . . ?
N7 Fe1 N40 98.2(2) . . ?
N27 Fe1 N40 99.6(2) . . ?
N40X Fe1 N40 1.7(5) . . ?
C1 N1 Fe1 117.0(3) . . ?
N1 C1 C2 128.3(4) . . ?
N1 C1 C6 112.5(3) . . ?
C2 C1 C6 119.2(4) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 120.2(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 119.8(4) . . ?
N7 C6 C5 127.7(3) . . ?
N7 C6 C1 112.8(3) . . ?
C5 C6 C1 119.5(3) . . ?
C6 N7 C8 118.2(3) . . ?
C6 N7 Fe1 115.4(2) . . ?
C8 N7 Fe1 126.3(2) . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 N7 120.4(3) . . ?
C13 C8 N7 119.8(3) . . ?
C8 C9 C10 119.8(4) . . ?
C11 C10 C9 119.9(4) . . ?
C12 C11 C10 120.2(4) . . ?
C11 C12 C13 120.0(4) . . ?
C12 C13 C8 120.3(4) . . ?
C21 N21 Fe1 117.5(2) . . ?
N21 C21 C22 128.1(3) . . ?
N21 C21 C26 112.4(3) . . ?
C22 C21 C26 119.6(3) . . ?
C23 C22 C21 119.6(3) . . ?
C22 C23 C24 120.9(3) . . ?
C25 C24 C23 121.0(3) . . ?
C24 C25 C26 119.5(3) . . ?
N27 C26 C25 128.1(3) . . ?
N27 C26 C21 112.4(3) . . ?
C25 C26 C21 119.5(3) . . ?
C26 N27 C28 119.1(3) . . ?
C26 N27 Fe1 116.0(2) . . ?
C28 N27 Fe1 124.7(2) . . ?
C33 C28 C29 119.1(3) . . ?
C33 C28 N27 121.7(3) . . ?
C29 C28 N27 119.0(3) . . ?
C30 C29 C28 120.1(3) . . ?
C31 C30 C29 120.5(4) . . ?
C32 C31 C30 119.2(3) . . ?
C31 C32 C33 120.7(4) . . ?
C32 C33 C28 120.4(3) . . ?
C41 N40 C45 120.0 . . ?
C41 N40 Fe1 119.2(3) . . ?
C45 N40 Fe1 120.2(3) . . ?
N40 C41 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 C46 117.9(3) . . ?
C42 C43 C46 121.7(3) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 N40 120.0 . . ?
C47 C46 C43 110.5(4) . . ?
C47 C46 C53 110.3(6) . . ?
C43 C46 C53 112.2(4) . . ?
C52 C47 C48 119.6(8) . . ?
C52 C47 C46 120.8(8) . . ?
C48 C47 C46 119.5(7) . . ?
C47 C48 C49 120.6(9) . . ?
C48 C49 C50 114.4(13) . . ?
C51 C50 C49 124.2(17) . . ?
C50 C51 C52 118.4(17) . . ?
C47 C52 C51 122.7(13) . . ?
C54 C53 C46 109.3(7) . . ?
C55 C54 C53 112.5(6) . . ?
C41X N40X C45X 120.0 . . ?
C41X N40X Fe1 116.5(5) . . ?
C45X N40X Fe1 123.2(5) . . ?
C42X C41X N40X 120.0 . . ?
C41X C42X C43X 120.0 . . ?
C42X C43X C44X 120.0 . . ?
C42X C43X C46X 119.6(3) . . ?
C44X C43X C46X 120.3(3) . . ?
C45X C44X C43X 120.0 . . ?
C44X C45X N40X 120.0 . . ?
C53X C46X C47X 114.8(10) . . ?
C53X C46X C43X 117.2(10) . . ?
C47X C46X C43X 112.4(8) . . ?
C48X C47X C52X 114.7(15) . . ?
C48X C47X C46X 134(2) . . ?
C52X C47X C46X 110.3(17) . . ?
C49X C48X C47X 131(3) . . ?
C50X C49X C48X 111(3) . . ?
C49X C50X C51X 128(4) . . ?
C52X C51X C50X 113(3) . . ?
C51X C52X C47X 122(2) . . ?
C46X C53X C54X 111.3(19) . . ?
C53X C54X C55 110.5(12) . . ?
C56 C55 C54 115.7(5) . . ?
C56 C55 C54X 122.9(7) . . ?
C54 C55 C54X 34.1(6) . . ?
C67 C60 C61 110.3(4) . . ?
C67 C60 C73 116.4(4) . . ?
C61 C60 C73 108.7(4) . . ?
C62 C61 C66 117.2(4) . . ?
C62 C61 C60 121.9(4) . . ?
C66 C61 C60 120.9(4) . . ?
C61 C62 C63 120.0(5) . . ?
N64 C63 C62 123.6(5) . . ?
C63 N64 C65 115.9(5) . . ?
N64 C65 C66 123.5(5) . . ?
C65 C66 C61 119.8(5) . . ?
C68 C67 C72 116.3(5) . . ?
C68 C67 C60 119.1(4) . . ?
C72 C67 C60 124.5(5) . . ?
C69 C68 C67 122.0(5) . . ?
C68 C69 C70 121.1(5) . . ?
C71 C70 C69 117.6(5) . . ?
C70 C71 C72 122.4(5) . . ?
C71 C72 C67 120.5(5) . . ?
C74 C73 C60 114.8(4) . . ?
C75 C74 C73 114.4(5) . . ?
C74 C75 C76 113.9(6) . . ?
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 N21 1.872(3) . ?
Fe1 N1 1.874(3) . ?
Fe1 N7 1.888(3) . ?
Fe1 N27 1.897(3) . ?
Fe1 N40X 2.157(4) . ?
Fe1 N40 2.190(3) . ?
N1 C1 1.356(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.422(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.380(5) . ?
C5 C6 1.400(5) . ?
C6 N7 1.376(4) . ?
N7 C8 1.428(4) . ?
C8 C9 1.382(5) . ?
C8 C13 1.389(5) . ?
C9 C10 1.398(5) . ?
C10 C11 1.383(6) . ?
C11 C12 1.378(6) . ?
C12 C13 1.385(5) . ?
N21 C21 1.351(4) . ?
C21 C22 1.406(5) . ?
C21 C26 1.431(5) . ?
C22 C23 1.378(5) . ?
C23 C24 1.403(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.411(5) . ?
C26 N27 1.366(4) . ?
N27 C28 1.426(4) . ?
C28 C33 1.384(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.384(5) . ?
C30 C31 1.383(5) . ?
C31 C32 1.379(5) . ?
C32 C33 1.380(5) . ?
N40 C41 1.3900 . ?
N40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 C46 1.552(6) . ?
C44 C45 1.3900 . ?
C46 C47 1.534(7) . ?
C46 C53 1.565(9) . ?
C47 C52 1.349(12) . ?
C47 C48 1.402(12) . ?
C48 C49 1.408(13) . ?
C49 C50 1.44(3) . ?
C50 C51 1.33(3) . ?
C51 C52 1.360(14) . ?
C53 C54 1.544(9) . ?
C54 C55 1.478(8) . ?
N40X C41X 1.3900 . ?
N40X C45X 1.3900 . ?
C41X C42X 1.3900 . ?
C42X C43X 1.3900 . ?
C43X C44X 1.3900 . ?
C43X C46X 1.534(7) . ?
C44X C45X 1.3900 . ?
C46X C53X 1.497(18) . ?
C46X C47X 1.524(11) . ?
C47X C48X 1.36(3) . ?
C47X C52X 1.44(4) . ?
C48X C49X 1.36(5) . ?
C49X C50X 1.35(7) . ?
C50X C51X 1.47(5) . ?
C51X C52X 1.41(2) . ?
C53X C54X 1.59(2) . ?
C54X C55 1.593(13) . ?
C55 C56 1.462(7) . ?
C60 C67 1.503(7) . ?
C60 C61 1.521(6) . ?
C60 C73 1.533(7) . ?
C61 C62 1.368(7) . ?
C61 C66 1.393(6) . ?
C62 C63 1.385(7) . ?
C63 N64 1.336(7) . ?
N64 C65 1.360(7) . ?
C65 C66 1.367(7) . ?
C67 C68 1.390(7) . ?
C67 C72 1.395(6) . ?
C68 C69 1.369(7) . ?
C69 C70 1.373(7) . ?
C70 C71 1.361(7) . ?
C71 C72 1.378(7) . ?
C73 C74 1.517(7) . ?
C74 C75 1.509(7) . ?
C75 C76 1.536(9) . ?
