#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309681.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_4309681
loop_
_publ_author_name
'Soumen Mukherjee'
'Thomas Weyhermüller'
'Eckhard Bill'
'Karl Wieghardt'
'Phalguni Chaudhuri'
_publ_section_title
;
Tuning of Spin Transition in Radical-Containing Iron(III) Complexes by
Remote Ligand Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7099
_journal_page_last               7108
_journal_paper_doi               10.1021/ic050885l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C60 H69 F6 Fe N3 O3'
_chemical_formula_weight         1050.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.50(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6710(4)
_cell_length_b                   24.8786(4)
_cell_length_c                   17.9867(3)
_cell_measurement_temperature    100(2)
_cell_volume                     11069.6(6)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, 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 0.487
_diffrn_measured_fraction_theta_max 0.487
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '1022 images at 1.0 deg, in ω and 30 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            138510
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.9043
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         17667
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+10.7703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                15425
_reflns_number_total             17667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050885lsi20050602_082019_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0431P)^2^+10.7703P] 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^)+(0.0431P)^2^+10.7703P] 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        11069.6(3)
_cod_database_code               4309681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.238096(6) 0.416626(6) 0.733557(9) 0.01333(4) Uani 1 d . . .
O1 O 0.18719(3) 0.37641(3) 0.78363(5) 0.01553(14) Uani 1 d . . .
C1 C 0.20277(4) 0.32948(4) 0.81017(6) 0.01346(18) Uani 1 d . . .
C2 C 0.16746(4) 0.28998(4) 0.82894(6) 0.01362(18) Uani 1 d . . .
C3 C 0.19004(4) 0.24107(4) 0.85505(6) 0.01484(19) Uani 1 d . . .
H3 H 0.1669 0.2141 0.8659 0.018 Uiso 1 calc R . .
C4 C 0.24607(4) 0.22798(4) 0.86701(6) 0.01420(18) Uani 1 d . . .
C5 C 0.28034(4) 0.26600(4) 0.85160(6) 0.01541(19) Uani 1 d . . .
H5 H 0.3179 0.2586 0.8616 0.018 Uiso 1 calc R . .
C6 C 0.25961(4) 0.31665(4) 0.82052(6) 0.01426(18) Uani 1 d . . .
N7 N 0.28703(4) 0.35667(4) 0.79846(6) 0.01586(17) Uani 1 d . . .
C8 C 0.34357(4) 0.35207(5) 0.80821(7) 0.0185(2) Uani 1 d . . .
C9 C 0.36528(5) 0.31183(5) 0.77171(8) 0.0237(2) Uani 1 d . . .
H9 H 0.3427 0.2858 0.7401 0.028 Uiso 1 calc R . .
C10 C 0.42084(5) 0.31090(6) 0.78291(9) 0.0309(3) Uani 1 d . . .
C11 C 0.45561(5) 0.34729(7) 0.82760(9) 0.0349(3) Uani 1 d . . .
H11 H 0.4936 0.3454 0.8346 0.042 Uiso 1 calc R . .
C12 C 0.43230(5) 0.38668(6) 0.86177(9) 0.0326(3) Uani 1 d . . .
C13 C 0.37710(5) 0.39052(5) 0.85356(8) 0.0248(2) Uani 1 d . . .
H13 H 0.3626 0.4185 0.8780 0.030 Uiso 1 calc R . .
C14 C 0.10760(4) 0.30286(4) 0.81870(6) 0.01555(19) Uani 1 d . . .
C15 C 0.10180(5) 0.35333(5) 0.86540(7) 0.0198(2) Uani 1 d . . .
H15A H 0.1194 0.3471 0.9202 0.030 Uiso 1 calc R . .
H15B H 0.0634 0.3610 0.8587 0.030 Uiso 1 calc R . .
H15C H 0.1189 0.3840 0.8471 0.030 Uiso 1 calc R . .
C16 C 0.08007(5) 0.31257(5) 0.73271(7) 0.0200(2) Uani 1 d . . .
H16A H 0.0981 0.3423 0.7139 0.030 Uiso 1 calc R . .
H16B H 0.0420 0.3217 0.7261 0.030 Uiso 1 calc R . .
H16C H 0.0826 0.2799 0.7033 0.030 Uiso 1 calc R . .
C17 C 0.07835(5) 0.25651(5) 0.84679(8) 0.0224(2) Uani 1 d . . .
H17A H 0.0805 0.2241 0.8168 0.034 Uiso 1 calc R . .
H17B H 0.0404 0.2662 0.8401 0.034 Uiso 1 calc R . .
H17C H 0.0956 0.2496 0.9015 0.034 Uiso 1 calc R . .
C18 C 0.26509(4) 0.17186(4) 0.89652(6) 0.01598(19) Uani 1 d . . .
C19 C 0.23443(6) 0.12970(5) 0.83872(8) 0.0251(2) Uani 1 d . . .
H19A H 0.1958 0.1317 0.8354 0.038 Uiso 1 calc R . .
H19B H 0.2480 0.0937 0.8561 0.038 Uiso 1 calc R . .
H19C H 0.2400 0.1367 0.7878 0.038 Uiso 1 calc R . .
C20 C 0.25343(6) 0.16286(5) 0.97516(7) 0.0246(2) Uani 1 d . . .
H20A H 0.2722 0.1903 1.0117 0.037 Uiso 1 calc R . .
H20B H 0.2663 0.1271 0.9948 0.037 Uiso 1 calc R . .
H20C H 0.2144 0.1654 0.9691 0.037 Uiso 1 calc R . .
C21 C 0.32567(5) 0.16399(5) 0.90613(8) 0.0251(2) Uani 1 d . . .
H21A H 0.3336 0.1689 0.8562 0.038 Uiso 1 calc R . .
H21B H 0.3362 0.1276 0.9254 0.038 Uiso 1 calc R . .
H21C H 0.3461 0.1904 0.9430 0.038 Uiso 1 calc R . .
F22 F 0.44172(4) 0.27202(5) 0.74688(7) 0.0472(3) Uani 1 d . . .
F23 F 0.46464(4) 0.42408(5) 0.90552(7) 0.0505(3) Uani 1 d . . .
O31 O 0.17007(3) 0.45420(3) 0.67885(5) 0.01619(15) Uani 1 d . . .
C31 C 0.13556(4) 0.42452(4) 0.63127(6) 0.01510(19) Uani 1 d . . .
C32 C 0.07911(5) 0.43641(4) 0.60560(6) 0.01616(19) Uani 1 d . . .
C33 C 0.04726(5) 0.40183(5) 0.55300(7) 0.0191(2) Uani 1 d . . .
H33 H 0.0098 0.4098 0.5349 0.023 Uiso 1 calc R . .
C34 C 0.06682(5) 0.35444(5) 0.52361(6) 0.0181(2) Uani 1 d . . .
C35 C 0.12076(5) 0.34215(5) 0.54908(6) 0.0170(2) Uani 1 d . . .
H35 H 0.1345 0.3111 0.5301 0.020 Uiso 1 calc R . .
C36 C 0.15617(4) 0.37596(4) 0.60387(6) 0.01510(19) Uani 1 d . . .
N37 N 0.20905(4) 0.36893(4) 0.63515(6) 0.01638(17) Uani 1 d . . .
C38 C 0.23725(4) 0.32487(4) 0.61535(6) 0.01658(19) Uani 1 d . . .
C39 C 0.22877(5) 0.27257(5) 0.63772(7) 0.0195(2) Uani 1 d . . .
H39 H 0.2014 0.2649 0.6628 0.023 Uiso 1 calc R . .
C40 C 0.26152(5) 0.23241(5) 0.62217(8) 0.0230(2) Uani 1 d . . .
C41 C 0.30151(5) 0.24108(5) 0.58509(8) 0.0261(3) Uani 1 d . . .
H41 H 0.3235 0.2127 0.5752 0.031 Uiso 1 calc R . .
C42 C 0.30751(6) 0.29335(6) 0.56335(8) 0.0267(3) Uani 1 d . . .
C43 C 0.27711(5) 0.33567(5) 0.57774(7) 0.0223(2) Uani 1 d . . .
H43 H 0.2831 0.3712 0.5625 0.027 Uiso 1 calc R . .
C44 C 0.05734(5) 0.48489(5) 0.64015(7) 0.0181(2) Uani 1 d . . .
C45 C 0.08462(5) 0.53666(5) 0.62238(8) 0.0237(2) Uani 1 d . . .
H45A H 0.1239 0.5331 0.6418 0.035 Uiso 1 calc R . .
H45B H 0.0723 0.5673 0.6475 0.035 Uiso 1 calc R . .
H45C H 0.0750 0.5425 0.5665 0.035 Uiso 1 calc R . .
C46 C -0.00422(5) 0.49063(5) 0.60866(7) 0.0222(2) Uani 1 d . . .
H46A H -0.0134 0.4961 0.5527 0.033 Uiso 1 calc R . .
H46B H -0.0166 0.5215 0.6331 0.033 Uiso 1 calc R . .
H46C H -0.0219 0.4579 0.6201 0.033 Uiso 1 calc R . .
C47 C 0.06965(5) 0.47768(5) 0.72833(7) 0.0233(2) Uani 1 d . . .
H47A H 0.0514 0.4454 0.7398 0.035 Uiso 1 calc R . .
H47B H 0.0567 0.5091 0.7509 0.035 Uiso 1 calc R . .
H47C H 0.1087 0.4739 0.7504 0.035 Uiso 1 calc R . .
C48 C 0.02753(5) 0.31905(5) 0.46424(7) 0.0219(2) Uani 1 d D . .
C49 C 0.02983(17) 0.3321(2) 0.3853(2) 0.0466(13) Uani 0.50 d PD A 1
H49A H 0.0045 0.3091 0.3484 0.070 Uiso 0.50 calc PR A 1
H49B H 0.0666 0.3260 0.3808 0.070 Uiso 0.50 calc PR A 1
H49C H 0.0200 0.3699 0.3742 0.070 Uiso 0.50 calc PR A 1
C50 C 0.03844(12) 0.25981(11) 0.4863(2) 0.0416(9) Uani 0.50 d PD A 1
H50A H 0.0365 0.2543 0.5394 0.062 Uiso 0.50 calc PR A 1
H50B H 0.0745 0.2499 0.4822 0.062 Uiso 0.50 calc PR A 1
H50C H 0.0113 0.2373 0.4513 0.062 Uiso 0.50 calc PR A 1
C51 C -0.03260(15) 0.32660(15) 0.4689(3) 0.0268(7) Uani 0.50 d PD A 1
H51A H -0.0354 0.3154 0.5199 0.040 Uiso 0.50 calc PR A 1
H51B H -0.0568 0.3045 0.4291 0.040 Uiso 0.50 calc PR A 1
H51C H -0.0429 0.3645 0.4604 0.040 Uiso 0.50 calc PR A 1
C49X C 0.05458(12) 0.26622(10) 0.44602(18) 0.0285(6) Uani 0.50 d PD A 2
H49D H 0.0869 0.2752 0.4293 0.043 Uiso 0.50 calc PR A 2
H49E H 0.0290 0.2465 0.4048 0.043 Uiso 0.50 calc PR A 2
H49F H 0.0649 0.2438 0.4925 0.043 Uiso 0.50 calc PR A 2
C50X C -0.0213(2) 0.3067(2) 0.4875(4) 0.075(2) Uani 0.50 d PD A 2
H50D H -0.0453 0.2842 0.4481 0.112 Uiso 0.50 calc PR A 2
H50E H -0.0400 0.3402 0.4933 0.112 Uiso 0.50 calc PR A 2
H50F H -0.0117 0.2874 0.5368 0.112 Uiso 0.50 calc PR A 2
C51X C 0.0145(2) 0.35024(16) 0.3864(2) 0.0449(13) Uani 0.50 d PD A 2
H51D H 0.0482 0.3576 0.3723 0.067 Uiso 0.50 calc PR A 2
H51E H -0.0034 0.3842 0.3918 0.067 Uiso 0.50 calc PR A 2
H51F H -0.0094 0.3285 0.3459 0.067 Uiso 0.50 calc PR A 2
F52 F 0.25440(4) 0.18177(3) 0.64474(6) 0.0342(2) Uani 1 d . . .
F53 F 0.34547(4) 0.30396(4) 0.52550(6) 0.0429(2) Uani 1 d . . .
O61 O 0.29798(3) 0.44450(3) 0.69233(5) 0.01622(15) Uani 1 d . . .
C61 C 0.32437(4) 0.48571(4) 0.72629(6) 0.01394(18) Uani 1 d . . .
C62 C 0.36953(4) 0.50871(4) 0.70547(6) 0.01500(18) Uani 1 d . . .
C63 C 0.39498(4) 0.55141(4) 0.74911(6) 0.01594(19) Uani 1 d . . .
H63 H 0.4256 0.5665 0.7366 0.019 Uiso 1 calc R . .
C64 C 0.37849(4) 0.57464(4) 0.81207(6) 0.01481(18) Uani 1 d . . .
C65 C 0.33331(4) 0.55459(4) 0.82957(6) 0.01493(19) Uani 1 d . . .
H65 H 0.3208 0.5705 0.8696 0.018 Uiso 1 calc R . .
C66 C 0.30526(4) 0.51006(4) 0.78788(6) 0.01351(18) Uani 1 d . . .
N67 N 0.26236(4) 0.48453(4) 0.80026(5) 0.01429(16) Uani 1 d . . .
C68 C 0.23122(4) 0.50692(4) 0.84645(6) 0.01547(19) Uani 1 d . . .
C69 C 0.22037(6) 0.47555(5) 0.90468(7) 0.0239(2) Uani 1 d . . .
H69 H 0.2362 0.4410 0.9163 0.029 Uiso 1 calc R . .
C70 C 0.18602(7) 0.49592(6) 0.94517(8) 0.0309(3) Uani 1 d . . .
C71 C 0.16088(6) 0.54513(6) 0.93022(9) 0.0294(3) Uani 1 d . . .
H71 H 0.1371 0.5581 0.9585 0.035 Uiso 1 calc R . .
C72 C 0.17247(5) 0.57446(5) 0.87161(9) 0.0256(3) Uani 1 d . . .
C73 C 0.20707(5) 0.55733(5) 0.82951(8) 0.0214(2) Uani 1 d . . .
H73 H 0.2143 0.5792 0.7901 0.026 Uiso 1 calc R . .
C74 C 0.38705(5) 0.48649(5) 0.63655(6) 0.0176(2) Uani 1 d . . .
C75 C 0.33959(5) 0.49162(5) 0.56332(7) 0.0224(2) Uani 1 d . . .
H75A H 0.3296 0.5295 0.5543 0.034 Uiso 1 calc R . .
H75B H 0.3085 0.4712 0.5702 0.034 Uiso 1 calc R . .
H75C H 0.3505 0.4773 0.5190 0.034 Uiso 1 calc R . .
C76 C 0.43505(5) 0.51781(6) 0.62221(8) 0.0258(3) Uani 1 d . . .
H76A H 0.4249 0.5556 0.6121 0.039 Uiso 1 calc R . .
H76B H 0.4448 0.5025 0.5775 0.039 Uiso 1 calc R . .
H76C H 0.4660 0.5152 0.6678 0.039 Uiso 1 calc R . .
C77 C 0.40451(5) 0.42742(5) 0.65133(7) 0.0220(2) Uani 1 d . . .
H77A H 0.4147 0.4131 0.6064 0.033 Uiso 1 calc R . .
H77B H 0.3745 0.4063 0.6601 0.033 Uiso 1 calc R . .
H77C H 0.4355 0.4252 0.6969 0.033 Uiso 1 calc R . .
C78 C 0.41018(4) 0.62123(5) 0.85895(7) 0.0172(2) Uani 1 d . . .
C79 C 0.45988(5) 0.63793(6) 0.83180(9) 0.0303(3) Uani 1 d . . .
H79A H 0.4783 0.6680 0.8634 0.045 Uiso 1 calc R . .
H79B H 0.4482 0.6490 0.7776 0.045 Uiso 1 calc R . .
H79C H 0.4848 0.6074 0.8372 0.045 Uiso 1 calc R . .
C80 C 0.37301(5) 0.67057(5) 0.85048(8) 0.0261(3) Uani 1 d . . .
H80A H 0.3415 0.6617 0.8692 0.039 Uiso 1 calc R . .
H80B H 0.3609 0.6810 0.7960 0.039 Uiso 1 calc R . .
H80C H 0.3929 0.7004 0.8808 0.039 Uiso 1 calc R . .
C81 C 0.42931(7) 0.60526(7) 0.94377(8) 0.0393(4) Uani 1 d . . .
H81A H 0.4503 0.6348 0.9735 0.059 Uiso 1 calc R . .
H81B H 0.4520 0.5731 0.9490 0.059 Uiso 1 calc R . .
H81C H 0.3979 0.5977 0.9633 0.059 Uiso 1 calc R . .
F82 F 0.17566(6) 0.46554(5) 1.00181(7) 0.0578(3) Uani 1 d . . .
F83 F 0.14734(4) 0.62226(3) 0.85342(7) 0.0421(2) Uani 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'
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
O31 Fe1 O61 108.25(3) . . ?
O31 Fe1 O1 82.40(3) . . ?
O61 Fe1 O1 168.92(3) . . ?
O31 Fe1 N67 89.52(3) . . ?
O61 Fe1 N67 77.87(3) . . ?
O1 Fe1 N67 105.89(3) . . ?
O31 Fe1 N7 157.74(3) . . ?
O61 Fe1 N7 92.73(4) . . ?
O1 Fe1 N7 76.33(3) . . ?
N67 Fe1 N7 102.45(4) . . ?
O31 Fe1 N37 77.38(4) . . ?
O61 Fe1 N37 91.05(3) . . ?
O1 Fe1 N37 88.28(3) . . ?
N67 Fe1 N37 159.39(4) . . ?
N7 Fe1 N37 95.31(4) . . ?
C1 O1 Fe1 115.99(7) . . ?
O1 C1 C2 123.78(9) . . ?
O1 C1 C6 116.65(9) . . ?
C2 C1 C6 119.57(9) . . ?
C3 C2 C1 116.78(9) . . ?
C3 C2 C14 122.95(9) . . ?
C1 C2 C14 120.27(9) . . ?
C2 C3 C4 124.51(10) . . ?
C5 C4 C3 119.07(10) . . ?
C5 C4 C18 122.61(10) . . ?
C3 C4 C18 118.32(9) . . ?
C4 C5 C6 119.87(10) . . ?
N7 C6 C5 127.14(10) . . ?
N7 C6 C1 112.79(9) . . ?
C5 C6 C1 120.07(9) . . ?
C6 N7 C8 120.30(9) . . ?
C6 N7 Fe1 114.23(7) . . ?
C8 N7 Fe1 124.60(7) . . ?
C9 C8 C13 120.43(11) . . ?
C9 C8 N7 121.64(11) . . ?
C13 C8 N7 117.88(11) . . ?
C10 C9 C8 117.99(13) . . ?
F22 C10 C11 118.30(12) . . ?
F22 C10 C9 117.81(14) . . ?
C11 C10 C9 123.89(14) . . ?
C10 C11 C12 116.09(12) . . ?
F23 C12 C11 118.55(13) . . ?
F23 C12 C13 117.75(15) . . ?
C11 C12 C13 123.70(14) . . ?
C12 C13 C8 117.89(13) . . ?
C2 C14 C17 111.51(9) . . ?
C2 C14 C16 109.29(9) . . ?
C17 C14 C16 108.39(9) . . ?
C2 C14 C15 110.20(9) . . ?
C17 C14 C15 107.83(9) . . ?
C16 C14 C15 109.58(9) . . ?
C4 C18 C21 112.15(9) . . ?
C4 C18 C19 109.30(9) . . ?
C21 C18 C19 108.06(10) . . ?
C4 C18 C20 109.28(9) . . ?
C21 C18 C20 108.60(10) . . ?
C19 C18 C20 109.41(10) . . ?
C31 O31 Fe1 114.57(7) . . ?
O31 C31 C32 123.66(10) . . ?
O31 C31 C36 116.93(10) . . ?
C32 C31 C36 119.41(10) . . ?
C33 C32 C31 117.25(10) . . ?
C33 C32 C44 123.95(10) . . ?
C31 C32 C44 118.75(10) . . ?
C32 C33 C34 124.39(11) . . ?
C35 C34 C33 118.75(10) . . ?
C35 C34 C48 121.42(10) . . ?
C33 C34 C48 119.82(10) . . ?
C34 C35 C36 120.02(10) . . ?
N37 C36 C35 127.14(10) . . ?
N37 C36 C31 112.74(9) . . ?
C35 C36 C31 120.11(10) . . ?
C36 N37 C38 121.87(9) . . ?
C36 N37 Fe1 111.97(7) . . ?
C38 N37 Fe1 124.22(7) . . ?
C43 C38 C39 120.68(10) . . ?
C43 C38 N37 117.71(10) . . ?
C39 C38 N37 121.43(10) . . ?
C40 C39 C38 117.74(11) . . ?
F52 C40 C39 118.37(11) . . ?
F52 C40 C41 117.90(11) . . ?
C39 C40 C41 123.72(12) . . ?
C42 C41 C40 115.97(11) . . ?
F53 C42 C43 117.75(12) . . ?
F53 C42 C41 118.43(11) . . ?
C43 C42 C41 123.82(12) . . ?
C42 C43 C38 118.05(11) . . ?
C32 C44 C46 112.03(10) . . ?
C32 C44 C45 109.83(9) . . ?
C46 C44 C45 109.01(10) . . ?
C32 C44 C47 109.24(9) . . ?
C46 C44 C47 107.34(10) . . ?
C45 C44 C47 109.33(10) . . ?
C50X C48 C49 125.6(3) . . ?
C50X C48 C50 80.5(3) . . ?
C49 C48 C50 114.2(3) . . ?
C50X C48 C34 112.2(2) . . ?
C49 C48 C34 110.86(18) . . ?
C50 C48 C34 109.32(15) . . ?
C50X C48 C51X 111.7(3) . . ?
C49 C48 C51X 22.7(2) . . ?
C50 C48 C51X 133.8(2) . . ?
C34 C48 C51X 106.4(2) . . ?
C50X C48 C49X 110.3(3) . . ?
C49 C48 C49X 81.3(2) . . ?
C50 C48 C49X 35.32(17) . . ?
C34 C48 C49X 112.48(13) . . ?
C51X C48 C49X 103.3(2) . . ?
C50X C48 C51 23.3(3) . . ?
C49 C48 C51 108.4(2) . . ?
C50 C48 C51 102.4(2) . . ?
C34 C48 C51 111.4(2) . . ?
C51X C48 C51 90.6(3) . . ?
C49X C48 C51 127.4(2) . . ?
C61 O61 Fe1 117.29(7) . . ?
O61 C61 C62 123.68(10) . . ?
O61 C61 C66 116.72(9) . . ?
C62 C61 C66 119.59(9) . . ?
C63 C62 C61 116.99(10) . . ?
C63 C62 C74 122.87(10) . . ?
C61 C62 C74 120.13(9) . . ?
C62 C63 C64 124.49(10) . . ?
C65 C64 C63 118.72(10) . . ?
C65 C64 C78 120.32(10) . . ?
C63 C64 C78 120.96(9) . . ?
C64 C65 C66 120.12(10) . . ?
N67 C66 C65 127.20(10) . . ?
N67 C66 C61 112.80(9) . . ?
C65 C66 C61 119.93(9) . . ?
C66 N67 C68 122.01(9) . . ?
C66 N67 Fe1 115.08(7) . . ?
C68 N67 Fe1 122.22(7) . . ?
C69 C68 C73 120.08(10) . . ?
C69 C68 N67 118.67(10) . . ?
C73 C68 N67 120.94(10) . . ?
C70 C69 C68 118.36(12) . . ?
F82 C70 C71 117.94(12) . . ?
F82 C70 C69 118.31(13) . . ?
C71 C70 C69 123.74(12) . . ?
C70 C71 C72 115.75(12) . . ?
F83 C72 C71 117.68(12) . . ?
F83 C72 C73 118.36(12) . . ?
C71 C72 C73 123.95(12) . . ?
C72 C73 C68 118.11(11) . . ?
C62 C74 C76 112.03(10) . . ?
C62 C74 C77 109.89(9) . . ?
C76 C74 C77 107.67(10) . . ?
C62 C74 C75 109.02(9) . . ?
C76 C74 C75 107.49(10) . . ?
C77 C74 C75 110.73(10) . . ?
C81 C78 C64 109.58(10) . . ?
C81 C78 C80 109.42(12) . . ?
C64 C78 C80 108.98(9) . . ?
C81 C78 C79 108.34(11) . . ?
C64 C78 C79 113.11(10) . . ?
C80 C78 C79 107.34(10) . . ?
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 O31 1.9932(8) . ?
Fe1 O61 2.0008(8) . ?
Fe1 O1 2.0368(8) . ?
Fe1 N67 2.0692(9) . ?
Fe1 N7 2.0934(10) . ?
Fe1 N37 2.0956(9) . ?
O1 C1 1.2841(13) . ?
C1 C2 1.4371(14) . ?
C1 C6 1.4564(14) . ?
C2 C3 1.3753(15) . ?
C2 C14 1.5319(15) . ?
C3 C4 1.4339(15) . ?
C4 C5 1.3694(15) . ?
C4 C18 1.5268(15) . ?
C5 C6 1.4230(15) . ?
C6 N7 1.3391(14) . ?
N7 C8 1.4192(14) . ?
C8 C9 1.3924(18) . ?
C8 C13 1.3951(17) . ?
C9 C10 1.3864(17) . ?
C10 F22 1.3524(18) . ?
C10 C11 1.371(2) . ?
C11 C12 1.376(2) . ?
C12 F23 1.3508(17) . ?
C12 C13 1.3883(18) . ?
C14 C17 1.5335(16) . ?
C14 C16 1.5382(16) . ?
C14 C15 1.5397(16) . ?
C18 C21 1.5308(16) . ?
C18 C19 1.5374(16) . ?
C18 C20 1.5384(16) . ?
O31 C31 1.2874(13) . ?
C31 C32 1.4293(15) . ?
C31 C36 1.4566(15) . ?
C32 C33 1.3748(16) . ?
C32 C44 1.5294(16) . ?
C33 C34 1.4365(16) . ?
C34 C35 1.3716(16) . ?
C34 C48 1.5352(16) . ?
C35 C36 1.4236(15) . ?
C36 N37 1.3347(14) . ?
N37 C38 1.4109(14) . ?
C38 C43 1.3952(16) . ?
C38 C39 1.3962(16) . ?
C39 C40 1.3816(16) . ?
C40 F52 1.3507(14) . ?
C40 C41 1.3826(18) . ?
C41 C42 1.3783(19) . ?
C42 F53 1.3555(14) . ?
C42 C43 1.3758(17) . ?
C44 C46 1.5362(17) . ?
C44 C45 1.5401(17) . ?
C44 C47 1.5425(16) . ?
C48 C50X 1.458(4) . ?
C48 C49 1.473(3) . ?
C48 C50 1.532(3) . ?
C48 C51X 1.558(4) . ?
C48 C49X 1.562(3) . ?
C48 C51 1.579(4) . ?
O61 C61 1.2892(13) . ?
C61 C62 1.4296(15) . ?
C61 C66 1.4578(15) . ?
C62 C63 1.3774(15) . ?
C62 C74 1.5305(15) . ?
C63 C64 1.4325(15) . ?
C64 C65 1.3741(15) . ?
C64 C78 1.5328(15) . ?
C65 C66 1.4210(14) . ?
C66 N67 1.3406(13) . ?
N67 C68 1.4123(13) . ?
C68 C69 1.3926(16) . ?
C68 C73 1.3962(16) . ?
C69 C70 1.3814(18) . ?
C70 F82 1.3509(16) . ?
C70 C71 1.376(2) . ?
C71 C72 1.379(2) . ?
C72 F83 1.3508(15) . ?
C72 C73 1.3797(17) . ?
C74 C76 1.5370(16) . ?
C74 C77 1.5386(17) . ?
C74 C75 1.5421(17) . ?
C78 C81 1.5252(18) . ?
C78 C80 1.5372(17) . ?
C78 C79 1.5401(17) . ?
