#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309683.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_4309683
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                 96.76(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0012(8)
_cell_length_b                   14.8159(6)
_cell_length_c                   33.897(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8478.9(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '1351 images at 0.5 deg. in ω and 45 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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47308
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.002
_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         0.333
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12467
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0689P)²+6.5491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                8728
_reflns_number_total             12467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050885lsi20050602_082019_3.cif
_cod_data_source_block           2@293K
_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^)+(0.0689P)^2^+6.5491P] 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^)+(0.0689P)^2^+6.5491P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4309683
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 0.26424(3) 1.27744(3) -0.092759(14) 0.04680(17) Uani 1 d . . .
O1 O 0.29974(14) 1.39251(15) -0.06500(7) 0.0581(6) Uani 1 d . . .
C1 C 0.3170(2) 1.3867(2) -0.02708(10) 0.0506(9) Uani 1 d . . .
C2 C 0.3269(2) 1.4640(2) -0.00207(11) 0.0665(11) Uani 1 d D . .
C3 C 0.3454(2) 1.4477(3) 0.03765(12) 0.0715(11) Uani 1 d . . .
H3 H 0.3512 1.4974 0.0545 0.086 Uiso 1 calc R . .
C4 C 0.3564(2) 1.3609(3) 0.05524(10) 0.0600(10) Uani 1 d . . .
C5 C 0.3470(2) 1.2875(2) 0.03129(10) 0.0552(9) Uani 1 d . . .
H5 H 0.3551 1.2302 0.0422 0.066 Uiso 1 calc R . .
C6 C 0.32500(19) 1.2966(2) -0.01012(10) 0.0480(8) Uani 1 d . . .
N7 N 0.31165(16) 1.23104(18) -0.03711(8) 0.0494(7) Uani 1 d . . .
C8 C 0.3150(2) 1.1385(2) -0.02592(10) 0.0511(9) Uani 1 d . . .
C9 C 0.2724(2) 1.1036(2) 0.00284(12) 0.0630(10) Uani 1 d . . .
H9 H 0.2400 1.1418 0.0155 0.076 Uiso 1 calc R . .
C10 C 0.2768(2) 1.0126(3) 0.01333(13) 0.0696(11) Uani 1 d . . .
C11 C 0.3246(2) 0.9578(3) -0.00707(13) 0.0692(11) Uani 1 d . . .
H11 H 0.3282 0.8969 -0.0005 0.083 Uiso 1 calc R . .
C12 C 0.3675(2) 0.9894(2) -0.03688(11) 0.0569(9) Uani 1 d . . .
C13 C 0.36162(19) 1.0806(2) -0.04599(10) 0.0515(9) Uani 1 d . . .
H13 H 0.3893 1.1037 -0.0658 0.062 Uiso 1 calc R . .
C14 C 0.3068(7) 1.5583(5) -0.0201(4) 0.075(4) Uani 0.621(4) d PD A 1
C15 C 0.3112(6) 1.6327(10) 0.0121(4) 0.115(5) Uani 0.621(4) d PD A 1
H15A H 0.3631 1.6329 0.0268 0.172 Uiso 0.621(4) calc PR A 1
H15B H 0.2724 1.6210 0.0299 0.172 Uiso 0.621(4) calc PR A 1
H15C H 0.3010 1.6904 -0.0003 0.172 Uiso 0.621(4) calc PR A 1
C16 C 0.3727(15) 1.577(2) -0.0466(7) 0.119(5) Uani 0.621(4) d PD A 1
H16A H 0.4234 1.5739 -0.0308 0.179 Uiso 0.621(4) calc PR A 1
H16B H 0.3654 1.6358 -0.0582 0.179 Uiso 0.621(4) calc PR A 1
H16C H 0.3704 1.5323 -0.0673 0.179 Uiso 0.621(4) calc PR A 1
C17 C 0.2257(10) 1.5652(17) -0.0451(7) 0.110(4) Uani 0.621(4) d PD A 1
H17A H 0.2176 1.6258 -0.0548 0.165 Uiso 0.621(4) calc PR A 1
H17B H 0.1848 1.5498 -0.0290 0.165 Uiso 0.621(4) calc PR A 1
H17C H 0.2238 1.5243 -0.0672 0.165 Uiso 0.621(4) calc PR A 1
C14X C 0.3370(15) 1.5591(7) -0.0188(6) 0.075(4) Uani 0.379(4) d PD A 2
C15X C 0.3610(12) 1.6301(19) 0.0136(7) 0.115(5) Uani 0.379(4) d PD A 2
H15D H 0.3668 1.6879 0.0014 0.172 Uiso 0.379(4) calc PR A 2
H15E H 0.4103 1.6129 0.0284 0.172 Uiso 0.379(4) calc PR A 2
H15F H 0.3208 1.6337 0.0312 0.172 Uiso 0.379(4) calc PR A 2
C16X C 0.393(3) 1.567(3) -0.0510(12) 0.119(5) Uani 0.379(4) d PD A 2
H16D H 0.3953 1.6284 -0.0596 0.179 Uiso 0.379(4) calc PR A 2
H16E H 0.3745 1.5292 -0.0732 0.179 Uiso 0.379(4) calc PR A 2
H16F H 0.4454 1.5477 -0.0402 0.179 Uiso 0.379(4) calc PR A 2
C17X C 0.2518(18) 1.578(3) -0.0373(13) 0.110(4) Uani 0.379(4) d PD A 2
H17D H 0.2494 1.6370 -0.0495 0.165 Uiso 0.379(4) calc PR A 2
H17E H 0.2170 1.5767 -0.0170 0.165 Uiso 0.379(4) calc PR A 2
H17F H 0.2357 1.5335 -0.0570 0.165 Uiso 0.379(4) calc PR A 2
C18 C 0.3752(2) 1.3539(3) 0.10030(12) 0.0760(12) Uani 1 d D . .
C19 C 0.3038(8) 1.3825(17) 0.1206(7) 0.166(10) Uani 0.621(4) d PD A 1
H19A H 0.3163 1.3774 0.1488 0.249 Uiso 0.621(4) calc PR A 1
H19B H 0.2595 1.3442 0.1119 0.249 Uiso 0.621(4) calc PR A 1
H19C H 0.2905 1.4440 0.1138 0.249 Uiso 0.621(4) calc PR A 1
C20 C 0.4429(13) 1.4190(16) 0.1138(10) 0.185(9) Uani 0.621(4) d PD A 1
H20A H 0.4556 1.4152 0.1421 0.277 Uiso 0.621(4) calc PR A 1
H20B H 0.4270 1.4796 0.1066 0.277 Uiso 0.621(4) calc PR A 1
H20C H 0.4887 1.4032 0.1012 0.277 Uiso 0.621(4) calc PR A 1
C21 C 0.3999(15) 1.2602(13) 0.1149(11) 0.138(8) Uani 0.621(4) d PD A 1
H21A H 0.4110 1.2608 0.1433 0.207 Uiso 0.621(4) calc PR A 1
H21B H 0.4465 1.2422 0.1035 0.207 Uiso 0.621(4) calc PR A 1
H21C H 0.3578 1.2184 0.1071 0.207 Uiso 0.621(4) calc PR A 1
C19X C 0.2944(12) 1.338(3) 0.1138(13) 0.166(10) Uani 0.379(4) d PD A 2
H19D H 0.2998 1.3326 0.1422 0.249 Uiso 0.379(4) calc PR A 2
H19E H 0.2718 1.2840 0.1019 0.249 Uiso 0.379(4) calc PR A 2
H19F H 0.2605 1.3885 0.1058 0.249 Uiso 0.379(4) calc PR A 2
C20X C 0.412(2) 1.438(3) 0.1206(16) 0.185(9) Uani 0.379(4) d PD A 2
H20D H 0.4217 1.4273 0.1487 0.277 Uiso 0.379(4) calc PR A 2
H20E H 0.3761 1.4877 0.1156 0.277 Uiso 0.379(4) calc PR A 2
H20F H 0.4608 1.4512 0.1104 0.277 Uiso 0.379(4) calc PR A 2
C21X C 0.428(3) 1.274(2) 0.1122(19) 0.138(8) Uani 0.379(4) d PD A 2
H21D H 0.4381 1.2710 0.1407 0.207 Uiso 0.379(4) calc PR A 2
H21E H 0.4767 1.2797 0.1011 0.207 Uiso 0.379(4) calc PR A 2
H21F H 0.4015 1.2192 0.1025 0.207 Uiso 0.379(4) calc PR A 2
C22 C 0.2335(3) 0.9775(3) 0.04752(16) 0.0967(16) Uani 1 d D . .
C23X C 0.224(4) 0.8754(6) 0.043(2) 0.132(8) Uani 0.379(4) d PD A 2
H23A H 0.2748 0.8477 0.0435 0.199 Uiso 0.379(4) calc PR A 2
H23B H 0.1917 0.8617 0.0189 0.199 Uiso 0.379(4) calc PR A 2
H23C H 0.1984 0.8525 0.0652 0.199 Uiso 0.379(4) calc PR A 2
C24X C 0.289(3) 0.998(4) 0.0851(11) 0.191(11) Uani 0.379(4) d PD A 2
H24A H 0.3395 0.9718 0.0831 0.287 Uiso 0.379(4) calc PR A 2
H24B H 0.2668 0.9729 0.1076 0.287 Uiso 0.379(4) calc PR A 2
H24C H 0.2939 1.0622 0.0883 0.287 Uiso 0.379(4) calc PR A 2
C25X C 0.1525(17) 1.019(5) 0.0508(18) 0.183(10) Uani 0.379(4) d PD A 2
H25A H 0.1563 1.0835 0.0496 0.274 Uiso 0.379(4) calc PR A 2
H25B H 0.1350 1.0015 0.0756 0.274 Uiso 0.379(4) calc PR A 2
H25C H 0.1153 0.9977 0.0293 0.274 Uiso 0.379(4) calc PR A 2
C23 C 0.239(3) 0.8753(5) 0.0538(12) 0.132(8) Uani 0.621(4) d PD A 1
H23D H 0.2224 0.8451 0.0292 0.199 Uiso 0.621(4) calc PR A 1
H23E H 0.2055 0.8577 0.0733 0.199 Uiso 0.621(4) calc PR A 1
H23F H 0.2929 0.8591 0.0629 0.199 Uiso 0.621(4) calc PR A 1
C24 C 0.2639(17) 1.024(2) 0.0861(6) 0.191(11) Uani 0.621(4) d PD A 1
H24D H 0.2629 1.0885 0.0821 0.287 Uiso 0.621(4) calc PR A 1
H24E H 0.3172 1.0052 0.0945 0.287 Uiso 0.621(4) calc PR A 1
H24F H 0.2307 1.0089 0.1062 0.287 Uiso 0.621(4) calc PR A 1
C25 C 0.1460(10) 1.001(3) 0.0365(10) 0.183(10) Uani 0.621(4) d PD A 1
H25D H 0.1266 0.9717 0.0120 0.274 Uiso 0.621(4) calc PR A 1
H25E H 0.1404 1.0651 0.0334 0.274 Uiso 0.621(4) calc PR A 1
H25F H 0.1162 0.9808 0.0572 0.274 Uiso 0.621(4) calc PR A 1
C26 C 0.4200(2) 0.9259(2) -0.05818(11) 0.0659(11) Uani 1 d D . .
C27X C 0.4467(17) 0.8451(12) -0.0318(8) 0.110(5) Uani 0.379(4) d PD A 2
H27A H 0.4778 0.8660 -0.0081 0.165 Uiso 0.379(4) calc PR A 2
H27B H 0.4780 0.8052 -0.0459 0.165 Uiso 0.379(4) calc PR A 2
H27C H 0.4011 0.8134 -0.0248 0.165 Uiso 0.379(4) calc PR A 2
C28X C 0.3767(15) 0.8911(15) -0.0971(4) 0.103(4) Uani 0.379(4) d PD A 2
H28A H 0.3301 0.8586 -0.0919 0.155 Uiso 0.379(4) calc PR A 2
H28B H 0.4110 0.8515 -0.1097 0.155 Uiso 0.379(4) calc PR A 2
H28C H 0.3616 0.9411 -0.1144 0.155 Uiso 0.379(4) calc PR A 2
C29X C 0.4940(13) 0.977(2) -0.0670(7) 0.130(6) Uani 0.379(4) d PD A 2
H29A H 0.5188 1.0043 -0.0430 0.195 Uiso 0.379(4) calc PR A 2
H29B H 0.4792 1.0234 -0.0863 0.195 Uiso 0.379(4) calc PR A 2
H29C H 0.5302 0.9361 -0.0772 0.195 Uiso 0.379(4) calc PR A 2
C27 C 0.4751(9) 0.8718(8) -0.0278(4) 0.110(5) Uani 0.621(4) d PD A 1
H27D H 0.4440 0.8389 -0.0108 0.165 Uiso 0.621(4) calc PR A 1
H27E H 0.5100 0.9123 -0.0122 0.165 Uiso 0.621(4) calc PR A 1
H27F H 0.5056 0.8302 -0.0415 0.165 Uiso 0.621(4) calc PR A 1
C28 C 0.3661(8) 0.8593(8) -0.0832(3) 0.103(4) Uani 0.621(4) d PD A 1
H28D H 0.3346 0.8267 -0.0663 0.155 Uiso 0.621(4) calc PR A 1
H28E H 0.3980 0.8177 -0.0961 0.155 Uiso 0.621(4) calc PR A 1
H28F H 0.3321 0.8919 -0.1028 0.155 Uiso 0.621(4) calc PR A 1
C29 C 0.4713(8) 0.9748(11) -0.0856(4) 0.130(6) Uani 0.621(4) d PD A 1
H29D H 0.4385 1.0133 -0.1034 0.195 Uiso 0.621(4) calc PR A 1
H29E H 0.4972 0.9312 -0.1006 0.195 Uiso 0.621(4) calc PR A 1
H29F H 0.5104 1.0105 -0.0699 0.195 Uiso 0.621(4) calc PR A 1
O31 O 0.36223(13) 1.27076(15) -0.11932(7) 0.0536(6) Uani 1 d . . .
C31 C 0.3691(2) 1.2033(2) -0.14255(10) 0.0482(8) Uani 1 d . . .
C32 C 0.4376(2) 1.1883(3) -0.16239(11) 0.0607(10) Uani 1 d . . .
C33 C 0.4337(2) 1.1177(3) -0.18825(12) 0.0698(11) Uani 1 d . . .
H33 H 0.4776 1.1070 -0.2016 0.084 Uiso 1 calc R . .
C34 C 0.3674(2) 1.0586(2) -0.19656(11) 0.0628(10) Uani 1 d . . .
C35 C 0.3032(2) 1.0714(2) -0.17663(10) 0.0570(9) Uani 1 d . . .
H35 H 0.2593 1.0338 -0.1816 0.068 Uiso 1 calc R . .
C36 C 0.3031(2) 1.1417(2) -0.14850(10) 0.0471(8) Uani 1 d . . .
N37 N 0.24545(16) 1.16052(18) -0.12582(8) 0.0483(7) Uani 1 d . . .
C38 C 0.1725(2) 1.1107(2) -0.13179(10) 0.0513(9) Uani 1 d . . .
C39 C 0.1656(2) 1.0272(3) -0.11502(12) 0.0650(10) Uani 1 d . . .
H39 H 0.2089 1.0021 -0.0995 0.078 Uiso 1 calc R . .
C40 C 0.0943(2) 0.9796(3) -0.12100(13) 0.0725(11) Uani 1 d D . .
C41 C 0.0313(2) 1.0199(3) -0.14382(13) 0.0751(12) Uani 1 d . . .
H41 H -0.0165 0.9889 -0.1480 0.090 Uiso 1 calc R . .
C42 C 0.0363(2) 1.1044(3) -0.16064(13) 0.0735(12) Uani 1 d . . .
C43 C 0.1083(2) 1.1497(3) -0.15440(11) 0.0657(11) Uani 1 d . . .
H43 H 0.1133 1.2065 -0.1655 0.079 Uiso 1 calc R . .
C44 C 0.5091(3) 1.2523(4) -0.15461(15) 0.0875(14) Uani 1 d . . .
C45 C 0.5402(3) 1.2501(4) -0.11064(17) 0.1154(19) Uani 1 d . . .
H45A H 0.4989 1.2680 -0.0953 0.173 Uiso 1 calc R . .
H45B H 0.5841 1.2909 -0.1056 0.173 Uiso 1 calc R . .
H45C H 0.5572 1.1900 -0.1033 0.173 Uiso 1 calc R . .
C46 C 0.5759(3) 1.2234(5) -0.1786(2) 0.156(3) Uani 1 d . . .
H46A H 0.5570 1.2244 -0.2064 0.234 Uiso 1 calc R . .
H46B H 0.5929 1.1635 -0.1710 0.234 Uiso 1 calc R . .
H46C H 0.6197 1.2644 -0.1735 0.234 Uiso 1 calc R . .
C47 C 0.4835(3) 1.3489(3) -0.16742(17) 0.1144(19) Uani 1 d . . .
H47A H 0.4639 1.3492 -0.1952 0.172 Uiso 1 calc R . .
H47B H 0.5281 1.3888 -0.1628 0.172 Uiso 1 calc R . .
H47C H 0.4424 1.3688 -0.1523 0.172 Uiso 1 calc R . .
C48 C 0.3716(3) 0.9831(3) -0.22725(13) 0.0829(13) Uani 1 d . . .
C49 C 0.2925(4) 0.9317(4) -0.23527(17) 0.125(2) Uani 1 d . . .
H49A H 0.2793 0.9058 -0.2109 0.187 Uiso 1 calc R . .
H49B H 0.2975 0.8846 -0.2543 0.187 Uiso 1 calc R . .
H49C H 0.2515 0.9728 -0.2456 0.187 Uiso 1 calc R . .
C50 C 0.3900(4) 1.0228(4) -0.26652(15) 0.140(3) Uani 1 d . . .
H50A H 0.3491 1.0648 -0.2761 0.210 Uiso 1 calc R . .
H50B H 0.3923 0.9752 -0.2856 0.210 Uiso 1 calc R . .
H50C H 0.4400 1.0535 -0.2627 0.210 Uiso 1 calc R . .
C51 C 0.4353(4) 0.9161(4) -0.21136(18) 0.136(2) Uani 1 d . . .
H51A H 0.4228 0.8918 -0.1866 0.204 Uiso 1 calc R . .
H51B H 0.4856 0.9461 -0.2073 0.204 Uiso 1 calc R . .
H51C H 0.4376 0.8680 -0.2302 0.204 Uiso 1 calc R . .
C52 C 0.0880(8) 0.8865(4) -0.1014(3) 0.103(2) Uani 0.621(4) d PD A 1
C53 C 0.0026(9) 0.8527(14) -0.1040(6) 0.165(8) Uani 0.621(4) d PD A 1
H53A H -0.0283 0.8941 -0.0904 0.248 Uiso 0.621(4) calc PR A 1
H53B H 0.0017 0.7943 -0.0918 0.248 Uiso 0.621(4) calc PR A 1
H53C H -0.0193 0.8486 -0.1313 0.248 Uiso 0.621(4) calc PR A 1
C54 C 0.1345(8) 0.8209(7) -0.1248(5) 0.200(7) Uani 0.621(4) d PD A 1
H54A H 0.1297 0.7608 -0.1147 0.301 Uiso 0.621(4) calc PR A 1
H54B H 0.1893 0.8381 -0.1219 0.301 Uiso 0.621(4) calc PR A 1
H54C H 0.1137 0.8226 -0.1523 0.301 Uiso 0.621(4) calc PR A 1
C55 C 0.1241(10) 0.8827(11) -0.0580(3) 0.234(11) Uani 0.621(4) d PD A 1
H55A H 0.0951 0.9220 -0.0424 0.351 Uiso 0.621(4) calc PR A 1
H55B H 0.1784 0.9018 -0.0559 0.351 Uiso 0.621(4) calc PR A 1
H55C H 0.1216 0.8220 -0.0483 0.351 Uiso 0.621(4) calc PR A 1
C52X C 0.0809(15) 0.8811(6) -0.1099(6) 0.103(2) Uani 0.379(4) d PD A 2
C53X C 0.0110(18) 0.875(3) -0.0860(10) 0.165(8) Uani 0.379(4) d PD A 2
H53D H -0.0363 0.8938 -0.1021 0.248 Uiso 0.379(4) calc PR A 2
H53E H 0.0202 0.9133 -0.0631 0.248 Uiso 0.379(4) calc PR A 2
H53F H 0.0050 0.8137 -0.0776 0.248 Uiso 0.379(4) calc PR A 2
C54X C 0.0660(11) 0.8205(11) -0.1463(5) 0.200(7) Uani 0.379(4) d PD A 2
H54D H 0.0228 0.8443 -0.1640 0.301 Uiso 0.379(4) calc PR A 2
H54E H 0.0529 0.7608 -0.1381 0.301 Uiso 0.379(4) calc PR A 2
H54F H 0.1127 0.8181 -0.1596 0.301 Uiso 0.379(4) calc PR A 2
C55X C 0.1556(18) 0.850(2) -0.0845(6) 0.234(11) Uani 0.379(4) d PD A 2
H55D H 0.2011 0.8664 -0.0971 0.351 Uiso 0.379(4) calc PR A 2
H55E H 0.1542 0.7855 -0.0814 0.351 Uiso 0.379(4) calc PR A 2
H55F H 0.1586 0.8780 -0.0589 0.351 Uiso 0.379(4) calc PR A 2
C56 C -0.0363(3) 1.1456(4) -0.18568(17) 0.1024(17) Uani 1 d . . .
C57 C -0.1000(4) 1.1620(8) -0.1613(2) 0.253(6) Uani 1 d . . .
H57A H -0.1111 1.1074 -0.1478 0.380 Uiso 1 calc R . .
H57B H -0.1466 1.1811 -0.1780 0.380 Uiso 1 calc R . .
H57C H -0.0841 1.2082 -0.1422 0.380 Uiso 1 calc R . .
C58 C -0.0160(4) 1.2284(5) -0.2072(3) 0.233(6) Uani 1 d . . .
H58A H 0.0262 1.2152 -0.2228 0.350 Uiso 1 calc R . .
H58B H 0.0005 1.2750 -0.1884 0.350 Uiso 1 calc R . .
H58C H -0.0617 1.2484 -0.2244 0.350 Uiso 1 calc R . .
C59 C -0.0655(4) 1.0774(6) -0.2186(2) 0.191(4) Uani 1 d . . .
H59A H -0.0239 1.0662 -0.2349 0.286 Uiso 1 calc R . .
H59B H -0.1108 1.1017 -0.2347 0.286 Uiso 1 calc R . .
H59C H -0.0798 1.0219 -0.2067 0.286 Uiso 1 calc R . .
O61 O 0.15979(13) 1.27679(16) -0.07142(7) 0.0557(6) Uani 1 d . . .
C61 C 0.1082(2) 1.3334(2) -0.08705(10) 0.0542(9) Uani 1 d . . .
C62 C 0.0354(2) 1.3515(3) -0.07135(12) 0.0704(11) Uani 1 d . . .
C63 C -0.0144(2) 1.4125(3) -0.09165(14) 0.0846(14) Uani 1 d . . .
H63 H -0.0618 1.4251 -0.0816 0.102 Uiso 1 calc R . .
C64 C 0.0005(3) 1.4581(3) -0.12677(13) 0.0826(13) Uani 1 d . . .
C65 C 0.0698(2) 1.4411(3) -0.14170(12) 0.0686(11) Uani 1 d . . .
H65 H 0.0806 1.4696 -0.1649 0.082 Uiso 1 calc R . .
C66 C 0.1257(2) 1.3805(2) -0.12233(10) 0.0525(9) Uani 1 d . . .
N67 N 0.19618(16) 1.35889(18) -0.13343(8) 0.0488(7) Uani 1 d . . .
C68 C 0.22278(19) 1.3993(2) -0.16765(10) 0.0486(8) Uani 1 d . . .
C69 C 0.2254(2) 1.3480(2) -0.20154(10) 0.0572(9) Uani 1 d . . .
H69 H 0.2089 1.2882 -0.2018 0.069 Uiso 1 calc R . .
C70 C 0.2524(2) 1.3845(3) -0.23513(10) 0.0606(10) Uani 1 d . . .
C71 C 0.2778(2) 1.4735(3) -0.23315(11) 0.0625(10) Uani 1 d . . .
H71 H 0.2959 1.4990 -0.2555 0.075 Uiso 1 calc R . .
C72 C 0.2775(2) 1.5256(2) -0.19948(11) 0.0592(10) Uani 1 d D . .
C73 C 0.2495(2) 1.4870(2) -0.16654(10) 0.0557(9) Uani 1 d . . .
H73 H 0.2487 1.5208 -0.1435 0.067 Uiso 1 calc R . .
C74 C 0.0180(3) 1.3042(4) -0.03313(15) 0.0889(15) Uani 1 d . . .
C75 C 0.0161(3) 1.2018(4) -0.03936(17) 0.1142(19) Uani 1 d . . .
H75A H -0.0245 1.1868 -0.0605 0.171 Uiso 1 calc R . .
H75B H 0.0050 1.1725 -0.0153 0.171 Uiso 1 calc R . .
H75C H 0.0665 1.1818 -0.0461 0.171 Uiso 1 calc R . .
C76 C -0.0626(3) 1.3342(5) -0.02081(19) 0.159(3) Uani 1 d . . .
H76A H -0.0623 1.3984 -0.0168 0.239 Uiso 1 calc R . .
H76B H -0.0714 1.3044 0.0034 0.239 Uiso 1 calc R . .
H76C H -0.1041 1.3185 -0.0414 0.239 Uiso 1 calc R . .
C77 C 0.0823(4) 1.3287(4) 0.00061(15) 0.121(2) Uani 1 d . . .
H77A H 0.0833 1.3929 0.0044 0.181 Uiso 1 calc R . .
H77B H 0.1329 1.3088 -0.0060 0.181 Uiso 1 calc R . .
H77C H 0.0712 1.2997 0.0247 0.181 Uiso 1 calc R . .
C78 C -0.0617(3) 1.5246(4) -0.14594(18) 0.1111(19) Uani 1 d . . .
C79 C -0.0366(5) 1.5641(6) -0.1834(2) 0.235(5) Uani 1 d . . .
H79A H -0.0763 1.6054 -0.1948 0.352 Uiso 1 calc R . .
H79B H -0.0301 1.5165 -0.2019 0.352 Uiso 1 calc R . .
H79C H 0.0127 1.5955 -0.1773 0.352 Uiso 1 calc R . .
C80 C -0.1406(4) 1.4749(5) -0.1559(2) 0.156(3) Uani 1 d . . .
H80A H -0.1569 1.4498 -0.1321 0.233 Uiso 1 calc R . .
H80B H -0.1342 1.4273 -0.1745 0.233 Uiso 1 calc R . .
H80C H -0.1801 1.5165 -0.1674 0.233 Uiso 1 calc R . .
C81 C -0.0744(4) 1.6007(4) -0.1171(2) 0.145(3) Uani 1 d . . .
H81A H -0.0908 1.5758 -0.0932 0.218 Uiso 1 calc R . .
H81B H -0.1146 1.6408 -0.1291 0.218 Uiso 1 calc R . .
H81C H -0.0258 1.6334 -0.1107 0.218 Uiso 1 calc R . .
C82 C 0.2568(3) 1.3286(3) -0.27270(12) 0.0872(14) Uani 1 d D . .
C83 C 0.2196(7) 1.3728(7) -0.3105(2) 0.155(6) Uani 0.621(4) d PD A 1
H83A H 0.2250 1.3338 -0.3327 0.233 Uiso 0.621(4) calc PR A 1
H83B H 0.2456 1.4291 -0.3142 0.233 Uiso 0.621(4) calc PR A 1
H83C H 0.1644 1.3835 -0.3088 0.233 Uiso 0.621(4) calc PR A 1
C84 C 0.3460(5) 1.3098(7) -0.2757(3) 0.152(5) Uani 0.621(4) d PD A 1
H84A H 0.3699 1.2838 -0.2512 0.228 Uiso 0.621(4) calc PR A 1
H84B H 0.3722 1.3653 -0.2805 0.228 Uiso 0.621(4) calc PR A 1
H84C H 0.3508 1.2685 -0.2971 0.228 Uiso 0.621(4) calc PR A 1
C85 C 0.2199(6) 1.2305(5) -0.2700(2) 0.123(3) Uani 0.621(4) d PD A 1
H85A H 0.2465 1.1993 -0.2475 0.185 Uiso 0.621(4) calc PR A 1
H85B H 0.2263 1.1975 -0.2938 0.185 Uiso 0.621(4) calc PR A 1
H85C H 0.1646 1.2355 -0.2672 0.185 Uiso 0.621(4) calc PR A 1
C86 C 0.3129(4) 1.6209(4) -0.1987(3) 0.0783(14) Uani 0.621(4) d PD A 1
C87 C 0.4000(5) 1.6174(7) -0.2072(3) 0.150(4) Uani 0.621(4) d PD A 1
H87A H 0.4216 1.6773 -0.2062 0.224 Uiso 0.621(4) calc PR A 1
H87B H 0.4026 1.5922 -0.2331 0.224 Uiso 0.621(4) calc PR A 1
H87C H 0.4300 1.5804 -0.1876 0.224 Uiso 0.621(4) calc PR A 1
C88 C 0.3102(7) 1.6692(6) -0.1589(3) 0.136(4) Uani 0.621(4) d PD A 1
H88A H 0.2566 1.6702 -0.1526 0.204 Uiso 0.621(4) calc PR A 1
H88B H 0.3291 1.7299 -0.1608 0.204 Uiso 0.621(4) calc PR A 1
H88C H 0.3431 1.6376 -0.1384 0.204 Uiso 0.621(4) calc PR A 1
C89 C 0.2680(7) 1.6789(8) -0.2318(3) 0.173(8) Uani 0.621(4) d PD A 1
H89A H 0.2135 1.6840 -0.2273 0.260 Uiso 0.621(4) calc PR A 1
H89B H 0.2712 1.6508 -0.2571 0.260 Uiso 0.621(4) calc PR A 1
H89C H 0.2914 1.7379 -0.2316 0.260 Uiso 0.621(4) calc PR A 1
C83X C 0.2817(10) 1.3904(10) -0.3055(4) 0.155(6) Uani 0.379(4) d PD A 2
H83D H 0.3292 1.4223 -0.2956 0.233 Uiso 0.379(4) calc PR A 2
H83E H 0.2402 1.4330 -0.3132 0.233 Uiso 0.379(4) calc PR A 2
H83F H 0.2913 1.3546 -0.3280 0.233 Uiso 0.379(4) calc PR A 2
C84X C 0.3143(10) 1.2523(10) -0.2644(6) 0.152(5) Uani 0.379(4) d PD A 2
H84D H 0.3668 1.2760 -0.2580 0.228 Uiso 0.379(4) calc PR A 2
H84E H 0.3129 1.2145 -0.2875 0.228 Uiso 0.379(4) calc PR A 2
H84F H 0.3001 1.2173 -0.2425 0.228 Uiso 0.379(4) calc PR A 2
C85X C 0.1724(8) 1.2963(9) -0.2849(4) 0.123(3) Uani 0.379(4) d PD A 2
H85D H 0.1710 1.2597 -0.3084 0.185 Uiso 0.379(4) calc PR A 2
H85E H 0.1382 1.3475 -0.2903 0.185 Uiso 0.379(4) calc PR A 2
H85F H 0.1548 1.2613 -0.2638 0.185 Uiso 0.379(4) calc PR A 2
C86X C 0.3010(7) 1.6248(5) -0.1982(4) 0.0783(14) Uani 0.379(4) d PD A 2
C87X C 0.3733(8) 1.6308(12) -0.1672(5) 0.150(4) Uani 0.379(4) d PD A 2
H87D H 0.4146 1.5930 -0.1750 0.224 Uiso 0.379(4) calc PR A 2
H87E H 0.3594 1.6109 -0.1420 0.224 Uiso 0.379(4) calc PR A 2
H87F H 0.3914 1.6921 -0.1651 0.224 Uiso 0.379(4) calc PR A 2
C88X C 0.2346(8) 1.6841(9) -0.1867(5) 0.136(4) Uani 0.379(4) d PD A 2
H88D H 0.1889 1.6775 -0.2060 0.204 Uiso 0.379(4) calc PR A 2
H88E H 0.2514 1.7460 -0.1858 0.204 Uiso 0.379(4) calc PR A 2
H88F H 0.2215 1.6664 -0.1610 0.204 Uiso 0.379(4) calc PR A 2
C89X C 0.3237(13) 1.6543(16) -0.2385(4) 0.173(8) Uani 0.379(4) d PD A 2
H89D H 0.3629 1.6139 -0.2465 0.260 Uiso 0.379(4) calc PR A 2
H89E H 0.3448 1.7144 -0.2364 0.260 Uiso 0.379(4) calc PR A 2
H89F H 0.2776 1.6532 -0.2578 0.260 Uiso 0.379(4) calc PR A 2
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 173.53(10) . . ?
O31 Fe1 O1 91.88(10) . . ?
O61 Fe1 O1 93.76(10) . . ?
O31 Fe1 N37 78.29(10) . . ?
O61 Fe1 N37 96.04(10) . . ?
O1 Fe1 N37 170.16(10) . . ?
O31 Fe1 N67 99.17(10) . . ?
O61 Fe1 N67 78.08(10) . . ?
O1 Fe1 N67 86.04(10) . . ?
N37 Fe1 N67 95.08(11) . . ?
O31 Fe1 N7 97.95(10) . . ?
O61 Fe1 N7 86.33(10) . . ?
O1 Fe1 N7 78.01(10) . . ?
N37 Fe1 N7 103.50(11) . . ?
N67 Fe1 N7 156.90(10) . . ?
C1 O1 Fe1 115.6(2) . . ?
O1 C1 C2 122.6(3) . . ?
O1 C1 C6 117.1(3) . . ?
C2 C1 C6 120.3(3) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 C14X 120.3(9) . . ?
C1 C2 C14X 121.9(9) . . ?
C3 C2 C14 124.2(6) . . ?
C1 C2 C14 119.2(5) . . ?
C14X C2 C14 19.1(13) . . ?
C2 C3 C4 125.3(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C18 122.8(4) . . ?
C3 C4 C18 118.9(3) . . ?
C4 C5 C6 121.1(3) . . ?
N7 C6 C5 127.8(3) . . ?
N7 C6 C1 113.4(3) . . ?
C5 C6 C1 118.8(3) . . ?
C6 N7 C8 121.4(3) . . ?
C6 N7 Fe1 113.4(2) . . ?
C8 N7 Fe1 124.0(2) . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 N7 122.8(3) . . ?
C13 C8 N7 117.9(3) . . ?
C8 C9 C10 121.7(3) . . ?
C11 C10 C9 117.0(4) . . ?
C11 C10 C22 122.6(4) . . ?
C9 C10 C22 120.2(4) . . ?
C10 C11 C12 123.5(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C26 121.5(3) . . ?
C11 C12 C26 121.2(3) . . ?
C12 C13 C8 121.3(3) . . ?
C17 C14 C16 109.4(5) . . ?
C17 C14 C2 114.9(13) . . ?
C16 C14 C2 104.3(16) . . ?
C17 C14 C15 108.0(5) . . ?
C16 C14 C15 107.9(5) . . ?
C2 C14 C15 112.0(10) . . ?
C17X C14X C2 100(3) . . ?
C17X C14X C16X 109.5(7) . . ?
C2 C14X C16X 116(3) . . ?
C17X C14X C15X 108.8(7) . . ?
C2 C14X C15X 113.2(18) . . ?
C16X C14X C15X 108.7(7) . . ?
C21X C18 C19X 109.0(7) . . ?
C21X C18 C21 20(3) . . ?
C19X C18 C21 89(3) . . ?
C21X C18 C20X 108.9(7) . . ?
C19X C18 C20X 109.0(7) . . ?
C21 C18 C20X 121(4) . . ?
C21X C18 C19 125(3) . . ?
C19X C18 C19 27(2) . . ?
C21 C18 C19 108.2(6) . . ?
C20X C18 C19 83(2) . . ?
C21X C18 C4 112(3) . . ?
C19X C18 C4 102.8(17) . . ?
C21 C18 C4 113.9(15) . . ?
C20X C18 C4 115(2) . . ?
C19 C18 C4 110.4(10) . . ?
C21X C18 C20 91(3) . . ?
C19X C18 C20 133(2) . . ?
C21 C18 C20 108.1(5) . . ?
C20X C18 C20 25(2) . . ?
C19 C18 C20 107.5(5) . . ?
C4 C18 C20 108.5(14) . . ?
C24 C22 C24X 22(3) . . ?
C24 C22 C25X 88(3) . . ?
C24X C22 C25X 109.3(7) . . ?
C24 C22 C23X 124(4) . . ?
C24X C22 C23X 109.0(7) . . ?
C25X C22 C23X 108.4(7) . . ?
C24 C22 C23 108.8(6) . . ?
C24X C22 C23 93(4) . . ?
C25X C22 C23 115(5) . . ?
C23X C22 C23 16(4) . . ?
C24 C22 C25 109.2(6) . . ?
C24X C22 C25 130(3) . . ?
C25X C22 C25 21(3) . . ?
C23X C22 C25 96(4) . . ?
C23 C22 C25 107.5(6) . . ?
C24 C22 C10 110.6(15) . . ?
C24X C22 C10 105(3) . . ?
C25X C22 C10 116(3) . . ?
C23X C22 C10 109(3) . . ?
C23 C22 C10 114.4(18) . . ?
C25 C22 C10 106.1(16) . . ?
C28X C26 C29X 108.9(7) . . ?
C28X C26 C29 83.5(11) . . ?
C29X C26 C29 26.4(12) . . ?
C28X C26 C27X 108.7(6) . . ?
C29X C26 C27X 107.9(6) . . ?
C29 C26 C27X 125(2) . . ?
C28X C26 C28 26.7(9) . . ?
C29X C26 C28 131.6(13) . . ?
C29 C26 C28 108.4(5) . . ?
C27X C26 C28 86.4(11) . . ?
C28X C26 C12 111.5(11) . . ?
C29X C26 C12 109.0(13) . . ?
C29 C26 C12 113.6(8) . . ?
C27X C26 C12 110.7(14) . . ?
C28 C26 C12 108.2(7) . . ?
C28X C26 C27 126.8(14) . . ?
C29X C26 C27 86.5(15) . . ?
C29 C26 C27 107.9(5) . . ?
C27X C26 C27 23.6(12) . . ?
C28 C26 C27 108.2(5) . . ?
C12 C26 C27 110.3(8) . . ?
C31 O31 Fe1 117.2(2) . . ?
O31 C31 C32 123.1(3) . . ?
O31 C31 C36 116.9(3) . . ?
C32 C31 C36 120.0(3) . . ?
C33 C32 C31 116.2(3) . . ?
C33 C32 C44 124.2(3) . . ?
C31 C32 C44 119.6(3) . . ?
C32 C33 C34 125.1(3) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C48 122.8(4) . . ?
C33 C34 C48 118.8(4) . . ?
C34 C35 C36 120.1(3) . . ?
N37 C36 C35 126.7(3) . . ?
N37 C36 C31 113.4(3) . . ?
C35 C36 C31 119.9(3) . . ?
C36 N37 C38 119.2(3) . . ?
C36 N37 Fe1 114.0(2) . . ?
C38 N37 Fe1 125.6(2) . . ?
C39 C38 C43 120.5(3) . . ?
C39 C38 N37 121.2(3) . . ?
C43 C38 N37 118.3(3) . . ?
C38 C39 C40 120.6(4) . . ?
C41 C40 C39 117.7(4) . . ?
C41 C40 C52X 115.0(10) . . ?
C39 C40 C52X 126.7(10) . . ?
C41 C40 C52 122.8(6) . . ?
C39 C40 C52 119.5(6) . . ?
C52X C40 C52 11.6(11) . . ?
C40 C41 C42 122.9(4) . . ?
C41 C42 C43 118.0(4) . . ?
C41 C42 C56 120.2(4) . . ?
C43 C42 C56 121.8(4) . . ?
C38 C43 C42 120.3(4) . . ?
C45 C44 C46 108.7(5) . . ?
C45 C44 C32 109.3(4) . . ?
C46 C44 C32 110.9(4) . . ?
C45 C44 C47 110.5(4) . . ?
C46 C44 C47 108.2(4) . . ?
C32 C44 C47 109.4(4) . . ?
C51 C48 C50 110.6(5) . . ?
C51 C48 C34 108.9(4) . . ?
C50 C48 C34 110.0(4) . . ?
C51 C48 C49 108.0(4) . . ?
C50 C48 C49 107.5(5) . . ?
C34 C48 C49 111.7(4) . . ?
C55 C52 C53 108.4(6) . . ?
C55 C52 C54 107.6(6) . . ?
C53 C52 C54 107.9(6) . . ?
C55 C52 C40 114.1(8) . . ?
C53 C52 C40 112.4(12) . . ?
C54 C52 C40 106.1(7) . . ?
C53X C52X C55X 109.4(7) . . ?
C53X C52X C54X 109.3(7) . . ?
C55X C52X C54X 109.2(7) . . ?
C53X C52X C40 110(2) . . ?
C55X C52X C40 106.9(17) . . ?
C54X C52X C40 112.3(12) . . ?
C57 C56 C58 111.8(7) . . ?
C57 C56 C42 110.8(5) . . ?
C58 C56 C42 112.4(4) . . ?
C57 C56 C59 108.8(6) . . ?
C58 C56 C59 105.0(6) . . ?
C42 C56 C59 107.9(5) . . ?
C61 O61 Fe1 116.2(2) . . ?
O61 C61 C62 123.3(3) . . ?
O61 C61 C66 117.5(3) . . ?
C62 C61 C66 119.2(3) . . ?
C63 C62 C61 116.7(4) . . ?
C63 C62 C74 123.9(4) . . ?
C61 C62 C74 119.5(4) . . ?
C62 C63 C64 125.2(4) . . ?
C65 C64 C63 118.2(4) . . ?
C65 C64 C78 123.1(4) . . ?
C63 C64 C78 118.7(4) . . ?
C64 C65 C66 120.6(4) . . ?
N67 C66 C65 126.7(3) . . ?
N67 C66 C61 113.3(3) . . ?
C65 C66 C61 120.0(3) . . ?
C66 N67 C68 120.6(3) . . ?
C66 N67 Fe1 113.6(2) . . ?
C68 N67 Fe1 125.3(2) . . ?
C73 C68 C69 119.9(3) . . ?
C73 C68 N67 120.6(3) . . ?
C69 C68 N67 119.4(3) . . ?
C68 C69 C70 121.0(3) . . ?
C69 C70 C71 117.5(3) . . ?
C69 C70 C82 121.9(4) . . ?
C71 C70 C82 120.6(3) . . ?
C72 C71 C70 122.7(3) . . ?
C71 C72 C73 118.1(3) . . ?
C71 C72 C86X 122.5(6) . . ?
C73 C72 C86X 119.2(6) . . ?
C71 C72 C86 119.4(4) . . ?
C73 C72 C86 122.4(4) . . ?
C86X C72 C86 7.9(7) . . ?
C68 C73 C72 120.7(3) . . ?
C77 C74 C62 109.3(4) . . ?
C77 C74 C75 109.8(4) . . ?
C62 C74 C75 109.8(4) . . ?
C77 C74 C76 108.0(5) . . ?
C62 C74 C76 111.3(4) . . ?
C75 C74 C76 108.5(4) . . ?
C79 C78 C81 109.3(6) . . ?
C79 C78 C80 109.2(6) . . ?
C81 C78 C80 108.1(5) . . ?
C79 C78 C64 110.9(4) . . ?
C81 C78 C64 110.2(5) . . ?
C80 C78 C64 109.1(5) . . ?
C84X C82 C83 133.2(10) . . ?
C84X C82 C85X 112.7(6) . . ?
C83 C82 C85X 67.5(6) . . ?
C84X C82 C70 110.4(8) . . ?
C83 C82 C70 114.6(5) . . ?
C85X C82 C70 105.0(6) . . ?
C84X C82 C83X 110.8(7) . . ?
C83 C82 C83X 41.6(6) . . ?
C85X C82 C83X 108.7(6) . . ?
C70 C82 C83X 109.0(7) . . ?
C84X C82 C84 42.1(7) . . ?
C83 C82 C84 109.7(5) . . ?
C85X C82 C84 145.0(7) . . ?
C70 C82 C84 107.2(5) . . ?
C83X C82 C84 73.0(8) . . ?
C84X C82 C85 63.4(7) . . ?
C83 C82 C85 108.4(5) . . ?
C85X C82 C85 50.4(5) . . ?
C70 C82 C85 112.9(4) . . ?
C83X C82 C85 136.9(7) . . ?
C84 C82 C85 103.5(5) . . ?
C88 C86 C72 113.1(6) . . ?
C88 C86 C89 108.5(5) . . ?
C72 C86 C89 109.9(7) . . ?
C88 C86 C87 108.1(5) . . ?
C72 C86 C87 110.4(5) . . ?
C89 C86 C87 106.6(5) . . ?
C88X C86X C87X 110.7(6) . . ?
C88X C86X C72 111.4(9) . . ?
C87X C86X C72 105.4(9) . . ?
C88X C86X C89X 109.7(6) . . ?
C87X C86X C89X 109.4(6) . . ?
C72 C86X C89X 110.1(12) . . ?
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 1.987(2) . ?
Fe1 O61 1.995(2) . ?
Fe1 O1 2.006(2) . ?
Fe1 N37 2.067(3) . ?
Fe1 N67 2.078(3) . ?
Fe1 N7 2.079(3) . ?
O1 C1 1.287(4) . ?
C1 C2 1.423(5) . ?
C1 C6 1.453(5) . ?
C2 C3 1.368(5) . ?
C2 C14X 1.537(8) . ?
C2 C14 1.547(6) . ?
C3 C4 1.420(5) . ?
C4 C5 1.355(5) . ?
C4 C18 1.527(5) . ?
C5 C6 1.416(5) . ?
C6 N7 1.336(4) . ?
N7 C8 1.422(4) . ?
C8 C9 1.380(5) . ?
C8 C13 1.398(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.388(5) . ?
C10 C22 1.535(6) . ?
C11 C12 1.394(5) . ?
C12 C13 1.387(5) . ?
C12 C26 1.534(5) . ?
C14 C17 1.535(7) . ?
C14 C16 1.543(7) . ?
C14 C15 1.547(6) . ?
C14X C17X 1.536(8) . ?
C14X C16X 1.537(8) . ?
C14X C15X 1.541(8) . ?
C18 C21X 1.513(10) . ?
C18 C19X 1.515(10) . ?
C18 C21 1.516(9) . ?
C18 C20X 1.518(10) . ?
C18 C19 1.524(8) . ?
C18 C20 1.531(9) . ?
C22 C24 1.517(10) . ?
C22 C24X 1.519(10) . ?
C22 C25X 1.523(10) . ?
C22 C23X 1.526(10) . ?
C22 C23 1.530(9) . ?
C22 C25 1.530(9) . ?
C26 C28X 1.524(7) . ?
C26 C29X 1.529(8) . ?
C26 C29 1.529(7) . ?
C26 C27X 1.531(8) . ?
C26 C28 1.531(6) . ?
C26 C27 1.534(6) . ?
O31 C31 1.287(4) . ?
C31 C32 1.429(5) . ?
C31 C36 1.441(4) . ?
C32 C33 1.362(5) . ?
C32 C44 1.540(5) . ?
C33 C34 1.428(5) . ?
C34 C35 1.363(5) . ?
C34 C48 1.535(5) . ?
C35 C36 1.412(5) . ?
C36 N37 1.344(4) . ?
N37 C38 1.438(4) . ?
C38 C39 1.372(5) . ?
C38 C43 1.384(5) . ?
C39 C40 1.398(5) . ?
C40 C41 1.381(6) . ?
C40 C52X 1.530(8) . ?
C40 C52 1.540(6) . ?
C41 C42 1.382(6) . ?
C42 C43 1.390(5) . ?
C42 C56 1.539(6) . ?
C44 C45 1.522(7) . ?
C44 C46 1.534(6) . ?
C44 C47 1.544(7) . ?
C48 C51 1.520(7) . ?
C48 C50 1.521(6) . ?
C48 C49 1.542(7) . ?
C52 C55 1.527(8) . ?
C52 C53 1.529(8) . ?
C52 C54 1.532(9) . ?
C52X C53X 1.518(9) . ?
C52X C55X 1.520(9) . ?
C52X C54X 1.521(9) . ?
C56 C57 1.456(8) . ?
C56 C58 1.488(8) . ?
C56 C59 1.544(8) . ?
O61 C61 1.282(4) . ?
C61 C62 1.429(5) . ?
C61 C66 1.445(5) . ?
C62 C63 1.368(5) . ?
C62 C74 1.532(6) . ?
C63 C64 1.417(6) . ?
C64 C65 1.360(5) . ?
C64 C78 1.533(6) . ?
C65 C66 1.410(5) . ?
C66 N67 1.337(4) . ?
N67 C68 1.425(4) . ?
C68 C73 1.375(5) . ?
C68 C69 1.382(5) . ?
C69 C70 1.386(5) . ?
C70 C71 1.387(5) . ?
C70 C82 1.528(5) . ?
C71 C72 1.379(5) . ?
C72 C73 1.388(5) . ?
C72 C86X 1.522(7) . ?
C72 C86 1.535(6) . ?
C74 C77 1.531(7) . ?
C74 C75 1.532(7) . ?
C74 C76 1.543(6) . ?
C78 C79 1.504(8) . ?
C78 C81 1.525(8) . ?
C78 C80 1.533(8) . ?
C82 C84X 1.500(8) . ?
C82 C83 1.511(6) . ?
C82 C85X 1.524(12) . ?
C82 C83X 1.537(8) . ?
C82 C84 1.556(7) . ?
C82 C85 1.590(8) . ?
C86 C88 1.531(7) . ?
C86 C89 1.541(7) . ?
C86 C87 1.543(7) . ?
C86X C88X 1.518(8) . ?
C86X C87X 1.521(8) . ?
C86X C89X 1.526(8) . ?
