#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/96/4309682.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_4309682
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            'C84 H123 Fe N3 O3'
_chemical_formula_weight         1278.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.32(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.656(2)
_cell_length_b                   14.648(2)
_cell_length_c                   33.433(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8090.4(17)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '2202 images at 0.50 deg. in ω and 90 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            92357
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9295
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         20013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+5.6804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                15657
_reflns_number_total             20013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050885lsi20050602_082019_2.cif
_cod_data_source_block           2@100K
_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^)+(0.0426P)^2^+5.6804P] 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^)+(0.0426P)^2^+5.6804P] 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        8090.4(16)
_cod_database_code               4309682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.256275(13) 1.290398(15) -0.095862(6) 0.01325(6) Uani 1 d . . .
O1 O 0.28764(7) 1.40383(7) -0.06943(3) 0.0163(2) Uani 1 d . . .
C1 C 0.31246(9) 1.39625(10) -0.03126(5) 0.0155(3) Uani 1 d . . .
C2 C 0.33260(10) 1.47269(11) -0.00538(5) 0.0192(3) Uani 1 d . . .
C3 C 0.35158(11) 1.45393(11) 0.03520(5) 0.0211(3) Uani 1 d . . .
H3 H 0.3634 1.5039 0.0531 0.025 Uiso 1 calc R . .
C4 C 0.35457(10) 1.36428(11) 0.05194(5) 0.0172(3) Uani 1 d . . .
C5 C 0.34049(9) 1.29066(11) 0.02660(5) 0.0167(3) Uani 1 d . . .
H5 H 0.3449 1.2304 0.0372 0.020 Uiso 1 calc R . .
C6 C 0.31934(9) 1.30461(10) -0.01547(5) 0.0150(3) Uani 1 d . . .
N7 N 0.30623(8) 1.24076(9) -0.04479(4) 0.0151(3) Uani 1 d . . .
C8 C 0.30941(9) 1.14627(10) -0.03497(5) 0.0162(3) Uani 1 d . . .
C9 C 0.26196(10) 1.10876(11) -0.00799(5) 0.0196(3) Uani 1 d . . .
H9 H 0.2248 1.1463 0.0038 0.024 Uiso 1 calc R . .
C10 C 0.26833(10) 1.01584(11) 0.00207(5) 0.0215(3) Uani 1 d . . .
C11 C 0.32143(10) 0.96251(11) -0.01692(5) 0.0224(3) Uani 1 d . . .
H11 H 0.3254 0.8992 -0.0107 0.027 Uiso 1 calc R . .
C12 C 0.36936(10) 0.99846(11) -0.04489(5) 0.0187(3) Uani 1 d . . .
C13 C 0.36272(10) 1.09130(11) -0.05359(5) 0.0170(3) Uani 1 d . . .
H13 H 0.3945 1.1176 -0.0723 0.020 Uiso 1 calc R . .
C14 C 0.33234(13) 1.56931(11) -0.02292(5) 0.0287(4) Uani 1 d . . .
C15 C 0.35619(19) 1.64096(13) 0.01015(6) 0.0510(7) Uani 1 d . . .
H15A H 0.4103 1.6270 0.0239 0.077 Uiso 1 calc R . .
H15B H 0.3170 1.6398 0.0297 0.077 Uiso 1 calc R . .
H15C H 0.3564 1.7017 -0.0021 0.077 Uiso 1 calc R . .
C16 C 0.39450(14) 1.57408(14) -0.05314(6) 0.0376(5) Uani 1 d . . .
H16A H 0.4483 1.5585 -0.0394 0.056 Uiso 1 calc R . .
H16B H 0.3955 1.6360 -0.0641 0.056 Uiso 1 calc R . .
H16C H 0.3794 1.5307 -0.0751 0.056 Uiso 1 calc R . .
C17 C 0.24764(14) 1.59372(13) -0.04393(6) 0.0384(5) Uani 1 d . . .
H17A H 0.2483 1.6557 -0.0549 0.058 Uiso 1 calc R . .
H17B H 0.2086 1.5905 -0.0244 0.058 Uiso 1 calc R . .
H17C H 0.2320 1.5505 -0.0659 0.058 Uiso 1 calc R . .
C18 C 0.36769(10) 1.35088(11) 0.09780(5) 0.0203(3) Uani 1 d . . .
C19 C 0.28392(12) 1.33357(16) 0.11133(6) 0.0354(5) Uani 1 d . . .
H19A H 0.2900 1.3246 0.1406 0.053 Uiso 1 calc R . .
H19B H 0.2598 1.2788 0.0979 0.053 Uiso 1 calc R . .
H19C H 0.2487 1.3862 0.1041 0.053 Uiso 1 calc R . .
C20 C 0.40497(13) 1.43499(13) 0.12027(6) 0.0329(4) Uani 1 d . . .
H20A H 0.4121 1.4231 0.1493 0.049 Uiso 1 calc R . .
H20B H 0.3690 1.4875 0.1144 0.049 Uiso 1 calc R . .
H20C H 0.4577 1.4482 0.1115 0.049 Uiso 1 calc R . .
C21 C 0.42266(12) 1.26939(13) 0.10982(5) 0.0291(4) Uani 1 d . . .
H21A H 0.4298 1.2628 0.1392 0.044 Uiso 1 calc R . .
H21B H 0.4755 1.2793 0.1005 0.044 Uiso 1 calc R . .
H21C H 0.3980 1.2138 0.0974 0.044 Uiso 1 calc R . .
C22 C 0.21918(12) 0.97809(12) 0.03417(6) 0.0297(4) Uani 1 d . . .
C23 C 0.23077(15) 0.87478(14) 0.04060(7) 0.0420(5) Uani 1 d . . .
H23A H 0.1983 0.8540 0.0613 0.063 Uiso 1 calc R . .
H23B H 0.2880 0.8618 0.0493 0.063 Uiso 1 calc R . .
H23C H 0.2134 0.8427 0.0153 0.063 Uiso 1 calc R . .
C24 C 0.24663(17) 1.02612(16) 0.07418(7) 0.0468(6) Uani 1 d . . .
H24A H 0.2158 1.0024 0.0950 0.070 Uiso 1 calc R . .
H24B H 0.2373 1.0919 0.0711 0.070 Uiso 1 calc R . .
H24C H 0.3044 1.0148 0.0821 0.070 Uiso 1 calc R . .
C25 C 0.12814(13) 0.99634(15) 0.02140(8) 0.0426(5) Uani 1 d . . .
H25A H 0.0969 0.9719 0.0419 0.064 Uiso 1 calc R . .
H25B H 0.1109 0.9665 -0.0045 0.064 Uiso 1 calc R . .
H25C H 0.1189 1.0622 0.0187 0.064 Uiso 1 calc R . .
C26 C 0.42705(10) 0.93585(11) -0.06451(5) 0.0221(3) Uani 1 d . . .
C27 C 0.47978(12) 0.88080(13) -0.03197(6) 0.0293(4) Uani 1 d . . .
H27A H 0.5167 0.8414 -0.0448 0.044 Uiso 1 calc R . .
H27B H 0.4450 0.8431 -0.0171 0.044 Uiso 1 calc R . .
H27C H 0.5113 0.9228 -0.0133 0.044 Uiso 1 calc R . .
C28 C 0.37634(12) 0.86974(13) -0.09337(6) 0.0308(4) Uani 1 d . . .
H28A H 0.4125 0.8294 -0.1062 0.046 Uiso 1 calc R . .
H28B H 0.3427 0.9048 -0.1142 0.046 Uiso 1 calc R . .
H28C H 0.3415 0.8330 -0.0781 0.046 Uiso 1 calc R . .
C29 C 0.48302(12) 0.98997(13) -0.08880(6) 0.0316(4) Uani 1 d . . .
H29A H 0.5190 0.9478 -0.1007 0.047 Uiso 1 calc R . .
H29B H 0.5155 1.0328 -0.0709 0.047 Uiso 1 calc R . .
H29C H 0.4504 1.0239 -0.1103 0.047 Uiso 1 calc R . .
O31 O 0.35178(6) 1.29221(7) -0.12075(3) 0.0161(2) Uani 1 d . . .
C31 C 0.36058(9) 1.22192(10) -0.14370(5) 0.0153(3) Uani 1 d . . .
C32 C 0.42929(10) 1.20888(11) -0.16454(5) 0.0181(3) Uani 1 d . . .
C33 C 0.42679(10) 1.13419(11) -0.18988(5) 0.0206(3) Uani 1 d . . .
H33 H 0.4721 1.1238 -0.2039 0.025 Uiso 1 calc R . .
C34 C 0.36064(10) 1.07147(11) -0.19639(5) 0.0190(3) Uani 1 d . . .
C35 C 0.29610(10) 1.08269(11) -0.17498(5) 0.0174(3) Uani 1 d . . .
H35 H 0.2520 1.0412 -0.1785 0.021 Uiso 1 calc R . .
C36 C 0.29594(9) 1.15681(10) -0.14763(5) 0.0150(3) Uani 1 d . . .
N37 N 0.23699(8) 1.17860(9) -0.12480(4) 0.0150(3) Uani 1 d . . .
C38 C 0.16251(9) 1.12837(11) -0.13039(5) 0.0167(3) Uani 1 d . . .
C39 C 0.15773(10) 1.03932(11) -0.11598(5) 0.0194(3) Uani 1 d . . .
H39 H 0.2034 1.0121 -0.1006 0.023 Uiso 1 calc R . .
C40 C 0.08528(10) 0.99038(11) -0.12437(5) 0.0228(3) Uani 1 d . . .
C41 C 0.01910(10) 1.03385(12) -0.14606(6) 0.0251(4) Uani 1 d . . .
H41 H -0.0305 1.0013 -0.1513 0.030 Uiso 1 calc R . .
C42 C 0.02243(10) 1.12304(12) -0.16044(5) 0.0234(4) Uani 1 d . . .
C43 C 0.09544(10) 1.16989(11) -0.15218(5) 0.0207(3) Uani 1 d . . .
H43 H 0.0996 1.2308 -0.1615 0.025 Uiso 1 calc R . .
C44 C 0.50034(10) 1.27603(12) -0.15790(5) 0.0222(3) Uani 1 d . . .
C45 C 0.53523(11) 1.27688(15) -0.11289(6) 0.0312(4) Uani 1 d . . .
H45A H 0.4926 1.2941 -0.0966 0.047 Uiso 1 calc R . .
H45B H 0.5796 1.3212 -0.1085 0.047 Uiso 1 calc R . .
H45C H 0.5557 1.2160 -0.1049 0.047 Uiso 1 calc R . .
C46 C 0.56815(12) 1.24925(15) -0.18262(7) 0.0349(5) Uani 1 d . . .
H46A H 0.6127 1.2931 -0.1776 0.052 Uiso 1 calc R . .
H46B H 0.5472 1.2496 -0.2114 0.052 Uiso 1 calc R . .
H46C H 0.5878 1.1880 -0.1747 0.052 Uiso 1 calc R . .
C47 C 0.47118(11) 1.37274(12) -0.17110(6) 0.0270(4) Uani 1 d . . .
H47A H 0.4282 1.3918 -0.1554 0.040 Uiso 1 calc R . .
H47B H 0.4502 1.3722 -0.1999 0.040 Uiso 1 calc R . .
H47C H 0.5166 1.4156 -0.1664 0.040 Uiso 1 calc R . .
C48 C 0.36451(11) 0.99372(11) -0.22685(5) 0.0233(4) Uani 1 d . . .
C49 C 0.28470(12) 0.94091(12) -0.23420(6) 0.0292(4) Uani 1 d . . .
H49A H 0.2895 0.8920 -0.2537 0.044 Uiso 1 calc R . .
H49B H 0.2410 0.9825 -0.2448 0.044 Uiso 1 calc R . .
H49C H 0.2725 0.9144 -0.2087 0.044 Uiso 1 calc R . .
C50 C 0.38171(14) 1.03261(14) -0.26763(6) 0.0350(5) Uani 1 d . . .
H50A H 0.3846 0.9825 -0.2868 0.053 Uiso 1 calc R . .
H50B H 0.4334 1.0655 -0.2640 0.053 Uiso 1 calc R . .
H50C H 0.3382 1.0746 -0.2780 0.053 Uiso 1 calc R . .
C51 C 0.43280(13) 0.92772(13) -0.21081(6) 0.0341(4) Uani 1 d . . .
H51A H 0.4359 0.8782 -0.2302 0.051 Uiso 1 calc R . .
H51B H 0.4217 0.9022 -0.1850 0.051 Uiso 1 calc R . .
H51C H 0.4844 0.9607 -0.2070 0.051 Uiso 1 calc R . .
C52 C 0.07705(12) 0.88954(12) -0.11303(6) 0.0300(4) Uani 1 d . . .
C53 C 0.00500(13) 0.87661(15) -0.08918(7) 0.0398(5) Uani 1 d . . .
H53A H -0.0442 0.9005 -0.1049 0.060 Uiso 1 calc R . .
H53B H 0.0152 0.9096 -0.0635 0.060 Uiso 1 calc R . .
H53C H -0.0020 0.8115 -0.0839 0.060 Uiso 1 calc R . .
C54 C 0.06226(15) 0.83346(14) -0.15256(7) 0.0434(5) Uani 1 d . . .
H54A H 0.0136 0.8561 -0.1692 0.065 Uiso 1 calc R . .
H54B H 0.0549 0.7690 -0.1461 0.065 Uiso 1 calc R . .
H54C H 0.1090 0.8398 -0.1675 0.065 Uiso 1 calc R . .
C55 C 0.15316(13) 0.85263(14) -0.08819(8) 0.0448(6) Uani 1 d . . .
H55A H 0.1451 0.7883 -0.0817 0.067 Uiso 1 calc R . .
H55B H 0.1643 0.8878 -0.0632 0.067 Uiso 1 calc R . .
H55C H 0.1990 0.8581 -0.1037 0.067 Uiso 1 calc R . .
C56 C -0.05224(11) 1.16545(14) -0.18523(6) 0.0309(4) Uani 1 d . . .
C57 C -0.12003(16) 1.1754(3) -0.15865(8) 0.0751(11) Uani 1 d . . .
H57A H -0.1676 1.2029 -0.1744 0.113 Uiso 1 calc R . .
H57B H -0.1016 1.2147 -0.1356 0.113 Uiso 1 calc R . .
H57C H -0.1343 1.1152 -0.1490 0.113 Uiso 1 calc R . .
C58 C -0.03419(17) 1.25811(18) -0.20251(11) 0.0767(11) Uani 1 d . . .
H58A H -0.0835 1.2826 -0.2179 0.115 Uiso 1 calc R . .
H58B H 0.0078 1.2515 -0.2203 0.115 Uiso 1 calc R . .
H58C H -0.0152 1.3000 -0.1804 0.115 Uiso 1 calc R . .
C59 C -0.08173(14) 1.10255(16) -0.22086(7) 0.0414(5) Uani 1 d . . .
H59A H -0.1294 1.1296 -0.2367 0.062 Uiso 1 calc R . .
H59B H -0.0960 1.0428 -0.2106 0.062 Uiso 1 calc R . .
H59C H -0.0386 1.0951 -0.2380 0.062 Uiso 1 calc R . .
O61 O 0.15848(6) 1.28846(7) -0.07210(3) 0.0164(2) Uani 1 d . . .
C61 C 0.10500(9) 1.34714(10) -0.08786(5) 0.0164(3) Uani 1 d . . .
C62 C 0.03083(10) 1.36492(11) -0.07212(5) 0.0196(3) Uani 1 d . . .
C63 C -0.02020(10) 1.42760(12) -0.09296(5) 0.0228(4) Uani 1 d . . .
H63 H -0.0695 1.4414 -0.0828 0.027 Uiso 1 calc R . .
C64 C -0.00378(10) 1.47331(11) -0.12898(5) 0.0208(3) Uani 1 d . . .
C65 C 0.06800(10) 1.45707(11) -0.14359(5) 0.0188(3) Uani 1 d . . .
H65 H 0.0804 1.4876 -0.1671 0.023 Uiso 1 calc R . .
C66 C 0.12389(9) 1.39405(10) -0.12320(5) 0.0155(3) Uani 1 d . . .
N67 N 0.19415(8) 1.36611(9) -0.13496(4) 0.0147(3) Uani 1 d . . .
C68 C 0.22365(9) 1.40602(10) -0.16909(5) 0.0148(3) Uani 1 d . . .
C69 C 0.22598(9) 1.35337(11) -0.20361(5) 0.0166(3) Uani 1 d . . .
H69 H 0.2080 1.2918 -0.2041 0.020 Uiso 1 calc R . .
C70 C 0.25450(10) 1.39059(11) -0.23744(5) 0.0173(3) Uani 1 d . . .
C71 C 0.28102(10) 1.48126(11) -0.23535(5) 0.0183(3) Uani 1 d . . .
H71 H 0.3005 1.5074 -0.2583 0.022 Uiso 1 calc R . .
C72 C 0.28002(10) 1.53490(11) -0.20085(5) 0.0172(3) Uani 1 d . . .
C73 C 0.25063(9) 1.49586(11) -0.16745(5) 0.0168(3) Uani 1 d . . .
H73 H 0.2491 1.5308 -0.1436 0.020 Uiso 1 calc R . .
C74 C 0.01233(11) 1.31560(12) -0.03384(6) 0.0253(4) Uani 1 d . . .
C75 C 0.01029(12) 1.21172(13) -0.04100(6) 0.0295(4) Uani 1 d . . .
H75A H -0.0014 1.1805 -0.0165 0.044 Uiso 1 calc R . .
H75B H 0.0629 1.1914 -0.0479 0.044 Uiso 1 calc R . .
H75C H -0.0320 1.1971 -0.0632 0.044 Uiso 1 calc R . .
C76 C -0.07005(13) 1.34432(16) -0.02186(7) 0.0423(6) Uani 1 d . . .
H76A H -0.0798 1.3118 0.0027 0.063 Uiso 1 calc R . .
H76B H -0.1129 1.3292 -0.0437 0.063 Uiso 1 calc R . .
H76C H -0.0700 1.4103 -0.0169 0.063 Uiso 1 calc R . .
C77 C 0.07774(13) 1.33887(14) 0.00149(6) 0.0335(4) Uani 1 d . . .
H77A H 0.0657 1.3073 0.0259 0.050 Uiso 1 calc R . .
H77B H 0.0784 1.4049 0.0061 0.050 Uiso 1 calc R . .
H77C H 0.1308 1.3192 -0.0051 0.050 Uiso 1 calc R . .
C78 C -0.06726(11) 1.53953(13) -0.14960(6) 0.0266(4) Uani 1 d . . .
C79 C -0.04381(13) 1.57457(17) -0.18974(6) 0.0415(5) Uani 1 d . . .
H79A H -0.0397 1.5229 -0.2080 0.062 Uiso 1 calc R . .
H79B H 0.0085 1.6060 -0.1849 0.062 Uiso 1 calc R . .
H79C H -0.0853 1.6172 -0.2020 0.062 Uiso 1 calc R . .
C80 C -0.14982(12) 1.49124(14) -0.15817(7) 0.0351(5) Uani 1 d . . .
H80A H -0.1452 1.4392 -0.1762 0.053 Uiso 1 calc R . .
H80B H -0.1902 1.5342 -0.1711 0.053 Uiso 1 calc R . .
H80C H -0.1666 1.4696 -0.1328 0.053 Uiso 1 calc R . .
C81 C -0.07352(12) 1.62129(13) -0.12134(6) 0.0311(4) Uani 1 d . . .
H81A H -0.1139 1.6645 -0.1340 0.047 Uiso 1 calc R . .
H81B H -0.0208 1.6517 -0.1162 0.047 Uiso 1 calc R . .
H81C H -0.0898 1.5998 -0.0958 0.047 Uiso 1 calc R . .
C82 C 0.25892(11) 1.33442(12) -0.27597(5) 0.0215(3) Uani 1 d . . .
C83 C 0.21665(18) 1.38407(16) -0.31270(6) 0.0508(7) Uani 1 d . . .
H83A H 0.2200 1.3472 -0.3369 0.076 Uiso 1 calc R . .
H83B H 0.2430 1.4431 -0.3155 0.076 Uiso 1 calc R . .
H83C H 0.1597 1.3939 -0.3094 0.076 Uiso 1 calc R . .
C84 C 0.34819(13) 1.31769(18) -0.28063(7) 0.0469(6) Uani 1 d . . .
H84A H 0.3746 1.2860 -0.2567 0.070 Uiso 1 calc R . .
H84B H 0.3752 1.3763 -0.2836 0.070 Uiso 1 calc R . .
H84C H 0.3518 1.2801 -0.3046 0.070 Uiso 1 calc R . .
C85 C 0.21921(15) 1.24064(14) -0.27363(6) 0.0401(5) Uani 1 d . . .
H85A H 0.2457 1.2074 -0.2501 0.060 Uiso 1 calc R . .
H85B H 0.2248 1.2060 -0.2982 0.060 Uiso 1 calc R . .
H85C H 0.1617 1.2485 -0.2711 0.060 Uiso 1 calc R . .
C86 C 0.31329(11) 1.63275(12) -0.19822(5) 0.0242(4) Uani 1 d . . .
C87 C 0.39331(16) 1.63209(17) -0.17123(8) 0.0537(7) Uani 1 d . . .
H87A H 0.3858 1.6060 -0.1450 0.081 Uiso 1 calc R . .
H87B H 0.4136 1.6947 -0.1675 0.081 Uiso 1 calc R . .
H87C H 0.4324 1.5952 -0.1837 0.081 Uiso 1 calc R . .
C88 C 0.25395(18) 1.69591(14) -0.17872(8) 0.0525(7) Uani 1 d . . .
H88A H 0.2018 1.6979 -0.1960 0.079 Uiso 1 calc R . .
H88B H 0.2766 1.7576 -0.1758 0.079 Uiso 1 calc R . .
H88C H 0.2460 1.6720 -0.1521 0.079 Uiso 1 calc R . .
C89 C 0.32199(17) 1.67288(15) -0.23885(6) 0.0454(6) Uani 1 d . . .
H89A H 0.2694 1.6720 -0.2557 0.068 Uiso 1 calc R . .
H89B H 0.3610 1.6368 -0.2518 0.068 Uiso 1 calc R . .
H89C H 0.3413 1.7360 -0.2355 0.068 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'
O O 0.0106 0.0060 '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 178.55(5) . . ?
O31 Fe1 N37 83.42(5) . . ?
O61 Fe1 N37 95.81(5) . . ?
O31 Fe1 N67 95.94(5) . . ?
O61 Fe1 N67 82.91(5) . . ?
N37 Fe1 N67 96.29(6) . . ?
O31 Fe1 O1 89.74(5) . . ?
O61 Fe1 O1 91.03(5) . . ?
N37 Fe1 O1 173.16(5) . . ?
N67 Fe1 O1 84.54(5) . . ?
O31 Fe1 N7 95.86(5) . . ?
O61 Fe1 N7 85.47(5) . . ?
N37 Fe1 N7 98.62(6) . . ?
N67 Fe1 N7 161.92(5) . . ?
O1 Fe1 N7 81.87(5) . . ?
C1 O1 Fe1 114.38(10) . . ?
O1 C1 C2 123.40(14) . . ?
O1 C1 C6 116.17(13) . . ?
C2 C1 C6 120.43(14) . . ?
C3 C2 C1 116.48(14) . . ?
C3 C2 C14 123.31(15) . . ?
C1 C2 C14 120.22(14) . . ?
C2 C3 C4 124.14(15) . . ?
C5 C4 C3 119.11(14) . . ?
C5 C4 C18 120.51(14) . . ?
C3 C4 C18 120.25(14) . . ?
C4 C5 C6 119.95(14) . . ?
N7 C6 C5 127.94(14) . . ?
N7 C6 C1 112.38(13) . . ?
C5 C6 C1 119.64(14) . . ?
C6 N7 C8 120.54(13) . . ?
C6 N7 Fe1 112.93(10) . . ?
C8 N7 Fe1 124.50(10) . . ?
C9 C8 C13 120.48(14) . . ?
C9 C8 N7 121.90(14) . . ?
C13 C8 N7 117.62(14) . . ?
C8 C9 C10 120.57(15) . . ?
C11 C10 C9 117.91(16) . . ?
C11 C10 C22 122.92(15) . . ?
C9 C10 C22 119.14(15) . . ?
C10 C11 C12 122.70(15) . . ?
C13 C12 C11 117.89(15) . . ?
C13 C12 C26 122.13(15) . . ?
C11 C12 C26 119.98(14) . . ?
C12 C13 C8 120.42(15) . . ?
C2 C14 C17 110.34(16) . . ?
C2 C14 C16 108.92(15) . . ?
C17 C14 C16 110.19(16) . . ?
C2 C14 C15 111.53(15) . . ?
C17 C14 C15 107.91(18) . . ?
C16 C14 C15 107.90(18) . . ?
C21 C18 C20 107.92(15) . . ?
C21 C18 C4 111.56(13) . . ?
C20 C18 C4 112.60(14) . . ?
C21 C18 C19 109.21(15) . . ?
C20 C18 C19 108.28(15) . . ?
C4 C18 C19 107.18(14) . . ?
C24 C22 C10 108.63(16) . . ?
C24 C22 C23 108.21(18) . . ?
C10 C22 C23 112.60(16) . . ?
C24 C22 C25 109.61(18) . . ?
C10 C22 C25 109.68(16) . . ?
C23 C22 C25 108.07(17) . . ?
C29 C26 C12 111.93(14) . . ?
C29 C26 C27 108.38(15) . . ?
C12 C26 C27 110.08(14) . . ?
C29 C26 C28 108.36(16) . . ?
C12 C26 C28 108.66(14) . . ?
C27 C26 C28 109.38(14) . . ?
C31 O31 Fe1 114.38(10) . . ?
O31 C31 C32 123.41(14) . . ?
O31 C31 C36 116.13(13) . . ?
C32 C31 C36 120.45(14) . . ?
C33 C32 C31 116.26(14) . . ?
C33 C32 C44 124.01(14) . . ?
C31 C32 C44 119.73(14) . . ?
C32 C33 C34 124.38(15) . . ?
C35 C34 C33 118.83(15) . . ?
C35 C34 C48 122.40(15) . . ?
C33 C34 C48 118.76(14) . . ?
C34 C35 C36 119.50(15) . . ?
N37 C36 C35 127.11(14) . . ?
N37 C36 C31 112.43(13) . . ?
C35 C36 C31 120.36(14) . . ?
C36 N37 C38 118.83(13) . . ?
C36 N37 Fe1 113.59(10) . . ?
C38 N37 Fe1 126.39(10) . . ?
C43 C38 C39 120.73(15) . . ?
C43 C38 N37 117.83(14) . . ?
C39 C38 N37 121.39(14) . . ?
C38 C39 C40 119.64(16) . . ?
C41 C40 C39 118.32(16) . . ?
C41 C40 C52 118.58(15) . . ?
C39 C40 C52 123.00(16) . . ?
C40 C41 C42 122.91(16) . . ?
C43 C42 C41 117.70(16) . . ?
C43 C42 C56 122.31(16) . . ?
C41 C42 C56 119.98(16) . . ?
C42 C43 C38 120.68(16) . . ?
C32 C44 C46 111.46(14) . . ?
C32 C44 C45 109.53(14) . . ?
C46 C44 C45 108.43(15) . . ?
C32 C44 C47 109.78(14) . . ?
C46 C44 C47 107.89(15) . . ?
C45 C44 C47 109.71(15) . . ?
C49 C48 C34 111.87(14) . . ?
C49 C48 C51 109.10(15) . . ?
C34 C48 C51 109.09(15) . . ?
C49 C48 C50 107.52(16) . . ?
C34 C48 C50 109.99(14) . . ?
C51 C48 C50 109.23(16) . . ?
C55 C52 C53 108.93(18) . . ?
C55 C52 C40 112.44(15) . . ?
C53 C52 C40 110.31(16) . . ?
C55 C52 C54 107.92(18) . . ?
C53 C52 C54 109.16(16) . . ?
C40 C52 C54 108.00(17) . . ?
C58 C56 C57 109.4(2) . . ?
C58 C56 C42 112.38(16) . . ?
C57 C56 C42 109.40(18) . . ?
C58 C56 C59 107.5(2) . . ?
C57 C56 C59 108.72(19) . . ?
C42 C56 C59 109.45(16) . . ?
C61 O61 Fe1 113.58(10) . . ?
O61 C61 C62 123.50(14) . . ?
O61 C61 C66 116.05(14) . . ?
C62 C61 C66 120.45(14) . . ?
C63 C62 C61 116.25(15) . . ?
C63 C62 C74 123.96(15) . . ?
C61 C62 C74 119.79(14) . . ?
C62 C63 C64 124.33(15) . . ?
C65 C64 C63 119.15(15) . . ?
C65 C64 C78 122.25(15) . . ?
C63 C64 C78 118.60(15) . . ?
C64 C65 C66 119.35(15) . . ?
N67 C66 C65 126.75(14) . . ?
N67 C66 C61 112.64(14) . . ?
C65 C66 C61 120.43(14) . . ?
C66 N67 C68 120.75(13) . . ?
C66 N67 Fe1 113.04(10) . . ?
C68 N67 Fe1 124.97(10) . . ?
C73 C68 C69 120.96(14) . . ?
C73 C68 N67 119.99(13) . . ?
C69 C68 N67 119.04(14) . . ?
C70 C69 C68 120.31(14) . . ?
C69 C70 C71 117.99(14) . . ?
C69 C70 C82 121.91(14) . . ?
C71 C70 C82 120.08(14) . . ?
C72 C71 C70 122.56(15) . . ?
C73 C72 C71 118.15(14) . . ?
C73 C72 C86 119.79(14) . . ?
C71 C72 C86 122.01(14) . . ?
C68 C73 C72 120.02(14) . . ?
C62 C74 C76 111.68(15) . . ?
C62 C74 C77 109.75(15) . . ?
C76 C74 C77 107.92(16) . . ?
C62 C74 C75 109.77(15) . . ?
C76 C74 C75 107.95(16) . . ?
C77 C74 C75 109.72(15) . . ?
C64 C78 C79 111.56(15) . . ?
C64 C78 C81 108.28(15) . . ?
C79 C78 C81 108.78(17) . . ?
C64 C78 C80 109.97(15) . . ?
C79 C78 C80 108.16(17) . . ?
C81 C78 C80 110.08(15) . . ?
C83 C82 C85 108.17(17) . . ?
C83 C82 C84 110.45(18) . . ?
C85 C82 C84 107.00(17) . . ?
C83 C82 C70 110.73(15) . . ?
C85 C82 C70 111.72(14) . . ?
C84 C82 C70 108.71(14) . . ?
C89 C86 C87 111.26(19) . . ?
C89 C86 C72 112.88(15) . . ?
C87 C86 C72 108.22(15) . . ?
C89 C86 C88 106.59(18) . . ?
C87 C86 C88 108.21(19) . . ?
C72 C86 C88 109.59(15) . . ?
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 1.8869(11) . ?
Fe1 O61 1.9013(11) . ?
Fe1 N37 1.9083(13) . ?
Fe1 N67 1.9144(13) . ?
Fe1 O1 1.9228(11) . ?
Fe1 N7 1.9429(13) . ?
O1 C1 1.2950(19) . ?
C1 C2 1.429(2) . ?
C1 C6 1.442(2) . ?
C2 C3 1.381(2) . ?
C2 C14 1.532(2) . ?
C3 C4 1.426(2) . ?
C4 C5 1.373(2) . ?
C4 C18 1.534(2) . ?
C5 C6 1.421(2) . ?
C6 N7 1.352(2) . ?
N7 C8 1.4219(19) . ?
C8 C9 1.386(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.403(2) . ?
C10 C11 1.392(2) . ?
C10 C22 1.534(2) . ?
C11 C12 1.407(2) . ?
C12 C13 1.392(2) . ?
C12 C26 1.535(2) . ?
C14 C17 1.536(3) . ?
C14 C16 1.537(3) . ?
C14 C15 1.539(3) . ?
C18 C21 1.527(2) . ?
C18 C20 1.533(2) . ?
C18 C19 1.542(2) . ?
C22 C24 1.529(3) . ?
C22 C23 1.537(3) . ?
C22 C25 1.545(3) . ?
C26 C29 1.533(3) . ?
C26 C27 1.537(2) . ?
C26 C28 1.541(2) . ?
O31 C31 1.3037(18) . ?
C31 C32 1.426(2) . ?
C31 C36 1.432(2) . ?
C32 C33 1.381(2) . ?
C32 C44 1.533(2) . ?
C33 C34 1.430(2) . ?
C34 C35 1.375(2) . ?
C34 C48 1.535(2) . ?
C35 C36 1.420(2) . ?
C36 N37 1.356(2) . ?
N37 C38 1.434(2) . ?
C38 C43 1.393(2) . ?
C38 C39 1.396(2) . ?
C39 C40 1.401(2) . ?
C40 C41 1.394(3) . ?
C40 C52 1.536(2) . ?
C41 C42 1.396(3) . ?
C42 C43 1.393(2) . ?
C42 C56 1.535(2) . ?
C44 C46 1.533(2) . ?
C44 C45 1.543(3) . ?
C44 C47 1.544(3) . ?
C48 C49 1.531(3) . ?
C48 C51 1.537(3) . ?
C48 C50 1.538(3) . ?
C52 C55 1.523(3) . ?
C52 C53 1.535(3) . ?
C52 C54 1.549(3) . ?
C56 C58 1.520(3) . ?
C56 C57 1.530(3) . ?
C56 C59 1.536(3) . ?
O61 C61 1.3000(19) . ?
C61 C62 1.427(2) . ?
C61 C66 1.436(2) . ?
C62 C63 1.378(2) . ?
C62 C74 1.535(2) . ?
C63 C64 1.435(2) . ?
C64 C65 1.369(2) . ?
C64 C78 1.532(2) . ?
C65 C66 1.422(2) . ?
C66 N67 1.345(2) . ?
N67 C68 1.4243(19) . ?
C68 C73 1.389(2) . ?
C68 C69 1.393(2) . ?
C69 C70 1.393(2) . ?
C70 C71 1.399(2) . ?
C70 C82 1.538(2) . ?
C71 C72 1.397(2) . ?
C72 C73 1.398(2) . ?
C72 C86 1.535(2) . ?
C74 C76 1.536(2) . ?
C74 C77 1.540(3) . ?
C74 C75 1.540(3) . ?
C78 C79 1.533(3) . ?
C78 C81 1.537(3) . ?
C78 C80 1.540(3) . ?
C82 C83 1.521(3) . ?
C82 C85 1.531(3) . ?
C82 C84 1.534(3) . ?
C86 C89 1.504(3) . ?
C86 C87 1.511(3) . ?
C86 C88 1.556(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660862
