#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/77/4337736.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_4337736
loop_
_publ_author_name
'Käß, Martina'
'Hohenberger, Johannes'
'Adelhardt, Mario'
'Zolnhofer, Eva M.'
'Mossin, Susanne'
'Heinemann, Frank W.'
'Sutter, Jörg'
'Meyer, Karsten'
_publ_section_title
;
 Synthesis and characterization of divalent manganese, iron, and cobalt
 complexes in tripodal phenolate/n-heterocyclic carbene ligand
 environments.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2460
_journal_page_last               2470
_journal_paper_doi               10.1021/ic4024053
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C50 H61 Fe N3 O2, 1.84(C4 H8 O), 0.46(C4 H10 O)'
_chemical_formula_sum            'C59.2 H80.31 Fe N3 O4.3'
_chemical_formula_weight         958.63
_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                 109.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.968(2)
_cell_length_b                   21.6574(18)
_cell_length_c                   18.0292(14)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.37
_cell_volume                     10683.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79425
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4135
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.620
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+2.7340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                7177
_reflns_number_total             10521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4024053_si_002.cif
_cod_data_source_block           jh1206
_cod_original_cell_volume        10683.3(15)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C59.20 H80.31 Fe N3 O4.30'
_cod_database_code               4337736
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.229850(19) 0.09091(2) 0.46302(3) 0.02253(17) Uani 1 1 d . . .
O1 O 0.22036(9) 0.01993(12) 0.51977(16) 0.0276(6) Uani 1 1 d . . .
O2 O 0.19574(9) 0.16484(11) 0.47169(15) 0.0251(6) Uani 1 1 d . . .
N1 N 0.29894(11) 0.11705(14) 0.54909(18) 0.0236(7) Uani 1 1 d . . .
N2 N 0.30220(11) 0.10943(14) 0.37538(19) 0.0252(7) Uani 1 1 d . . .
N3 N 0.23787(11) 0.06886(15) 0.29457(18) 0.0256(7) Uani 1 1 d . . .
C1 C 0.34141(13) 0.11095(18) 0.5213(2) 0.0264(9) Uani 1 1 d . . .
H1A H 0.3480 0.0665 0.5170 0.032 Uiso 1 1 calc R . .
H1B H 0.3704 0.1288 0.5616 0.032 Uiso 1 1 calc R . .
C2 C 0.33572(14) 0.14170(19) 0.4429(2) 0.0283(9) Uani 1 1 d . . .
H2A H 0.3238 0.1844 0.4439 0.034 Uiso 1 1 calc R . .
H2B H 0.3682 0.1442 0.4361 0.034 Uiso 1 1 calc R . .
C3 C 0.25687(13) 0.08918(17) 0.3705(2) 0.0254(8) Uani 1 1 d . . .
C4 C 0.31112(14) 0.10197(18) 0.3054(2) 0.0295(9) Uani 1 1 d . . .
H4A H 0.3402 0.1128 0.2952 0.035 Uiso 1 1 calc R . .
C5 C 0.27075(15) 0.07646(18) 0.2542(2) 0.0307(9) Uani 1 1 d . . .
H5A H 0.2658 0.0658 0.2010 0.037 Uiso 1 1 calc R . .
C6 C 0.30638(15) 0.07585(17) 0.6188(2) 0.0276(9) Uani 1 1 d . . .
H6A H 0.2814 0.0858 0.6434 0.033 Uiso 1 1 calc R . .
H6B H 0.3388 0.0847 0.6577 0.033 Uiso 1 1 calc R . .
C7 C 0.30339(13) 0.00777(17) 0.5994(2) 0.0242(8) Uani 1 1 d . . .
C8 C 0.25810(13) -0.01777(17) 0.5531(2) 0.0241(8) Uani 1 1 d . . .
C9 C 0.25325(14) -0.08307(17) 0.5456(2) 0.0247(8) Uani 1 1 d . . .
C10 C 0.29507(14) -0.11831(18) 0.5796(2) 0.0278(9) Uani 1 1 d . . .
H10A H 0.2924 -0.1619 0.5732 0.033 Uiso 1 1 calc R . .
C11 C 0.34041(14) -0.09397(18) 0.6223(2) 0.0295(9) Uani 1 1 d . . .
C12 C 0.34375(14) -0.03076(18) 0.6328(2) 0.0291(9) Uani 1 1 d . . .
H12A H 0.3740 -0.0130 0.6633 0.035 Uiso 1 1 calc R . .
C13 C 0.29282(14) 0.18267(18) 0.5712(2) 0.0276(9) Uani 1 1 d . . .
H13A H 0.2896 0.2096 0.5254 0.033 Uiso 1 1 calc R . .
H13B H 0.3227 0.1955 0.6139 0.033 Uiso 1 1 calc R . .
C14 C 0.24890(14) 0.19249(17) 0.5979(2) 0.0259(8) Uani 1 1 d . . .
C15 C 0.20136(13) 0.18231(16) 0.5459(2) 0.0237(8) Uani 1 1 d . . .
C16 C 0.16054(14) 0.19100(17) 0.5715(2) 0.0246(8) Uani 1 1 d . . .
C17 C 0.16962(15) 0.21244(17) 0.6484(2) 0.0281(9) Uani 1 1 d . . .
H17A H 0.1426 0.2191 0.6662 0.034 Uiso 1 1 calc R . .
C18 C 0.21656(15) 0.22442(17) 0.6999(2) 0.0286(9) Uani 1 1 d . . .
C19 C 0.25529(14) 0.21348(17) 0.6742(2) 0.0274(9) Uani 1 1 d . . .
H19A H 0.2875 0.2203 0.7091 0.033 Uiso 1 1 calc R . .
C20 C 0.18909(13) 0.04479(18) 0.2624(2) 0.0247(8) Uani 1 1 d . . .
C21 C 0.18242(14) -0.01758(18) 0.2437(2) 0.0286(9) Uani 1 1 d . . .
C22 C 0.13496(15) -0.04000(19) 0.2165(2) 0.0321(9) Uani 1 1 d . . .
H22A H 0.1297 -0.0825 0.2032 0.038 Uiso 1 1 calc R . .
C23 C 0.09462(15) -0.00188(19) 0.2081(2) 0.0322(9) Uani 1 1 d . . .
C24 C 0.10302(14) 0.0610(2) 0.2244(2) 0.0317(9) Uani 1 1 d . . .
H24A H 0.0758 0.0877 0.2165 0.038 Uiso 1 1 calc R . .
C25 C 0.14999(14) 0.08571(18) 0.2517(2) 0.0281(9) Uani 1 1 d . . .
C26 C 0.22467(16) -0.0602(2) 0.2519(3) 0.0421(11) Uani 1 1 d . . .
H26A H 0.2123 -0.1016 0.2337 0.063 Uiso 1 1 calc R . .
H26B H 0.2453 -0.0623 0.3072 0.063 Uiso 1 1 calc R . .
H26C H 0.2440 -0.0447 0.2203 0.063 Uiso 1 1 calc R . .
C27 C 0.04341(15) -0.0277(2) 0.1841(3) 0.0466(12) Uani 1 1 d . . .
H27A H 0.0442 -0.0720 0.1735 0.070 Uiso 1 1 calc R . .
H27B H 0.0229 -0.0065 0.1367 0.070 Uiso 1 1 calc R . .
H27C H 0.0298 -0.0213 0.2267 0.070 Uiso 1 1 calc R . .
C28 C 0.15676(15) 0.15381(18) 0.2661(2) 0.0333(10) Uani 1 1 d . . .
H28A H 0.1263 0.1753 0.2380 0.050 Uiso 1 1 calc R . .
H28B H 0.1829 0.1686 0.2473 0.050 Uiso 1 1 calc R . .
H28C H 0.1655 0.1621 0.3225 0.050 Uiso 1 1 calc R . .
C29 C 0.20268(13) -0.11250(17) 0.5083(2) 0.0250(8) Uani 1 1 d . . .
C30 C 0.11970(15) -0.1228(2) 0.5262(3) 0.0379(11) Uani 1 1 d . . .
H30A H 0.0998 -0.1102 0.5596 0.045 Uiso 1 1 calc R . .
C31 C 0.15423(15) -0.21230(19) 0.4747(3) 0.0343(10) Uani 1 1 d . . .
H31A H 0.1571 -0.2583 0.4747 0.041 Uiso 1 1 calc R . .
C32 C 0.12574(15) -0.1195(2) 0.3910(3) 0.0360(10) Uani 1 1 d . . .
H32A H 0.1095 -0.1048 0.3360 0.043 Uiso 1 1 calc R . .
C33 C 0.17081(14) -0.09484(19) 0.5591(2) 0.0301(9) Uani 1 1 d . . .
H33A H 0.1867 -0.1097 0.6135 0.036 Uiso 1 1 calc R . .
H33B H 0.1682 -0.0493 0.5608 0.036 Uiso 1 1 calc R . .
C34 C 0.17714(14) -0.09142(19) 0.4231(2) 0.0299(9) Uani 1 1 d . . .
H34A H 0.1748 -0.0458 0.4212 0.036 Uiso 1 1 calc R . .
H34B H 0.1967 -0.1045 0.3899 0.036 Uiso 1 1 calc R . .
C35 C 0.12349(16) -0.1931(2) 0.5253(3) 0.0390(11) Uani 1 1 d . . .
H35A H 0.1388 -0.2086 0.5796 0.047 Uiso 1 1 calc R . .
H35B H 0.0904 -0.2114 0.5039 0.047 Uiso 1 1 calc R . .
C36 C 0.12881(15) -0.1897(2) 0.3912(3) 0.0365(10) Uani 1 1 d . . .
H36A H 0.1474 -0.2033 0.3567 0.044 Uiso 1 1 calc R . .
H36B H 0.0955 -0.2075 0.3707 0.044 Uiso 1 1 calc R . .
C37 C 0.20527(14) -0.18364(18) 0.5076(2) 0.0297(9) Uani 1 1 d . . .
H37A H 0.2253 -0.1968 0.4752 0.036 Uiso 1 1 calc R . .
H37B H 0.2214 -0.1988 0.5618 0.036 Uiso 1 1 calc R . .
C38 C 0.09537(15) -0.0992(2) 0.4422(3) 0.0402(11) Uani 1 1 d . . .
H38A H 0.0932 -0.0535 0.4424 0.048 Uiso 1 1 calc R . .
H38B H 0.0618 -0.1160 0.4206 0.048 Uiso 1 1 calc R . .
C39 C 0.38365(15) -0.1358(2) 0.6575(3) 0.0396(11) Uani 1 1 d . . .
H39A H 0.4114 -0.1114 0.6901 0.059 Uiso 1 1 calc R . .
H39B H 0.3925 -0.1559 0.6154 0.059 Uiso 1 1 calc R . .
H39C H 0.3752 -0.1672 0.6900 0.059 Uiso 1 1 calc R . .
C40 C 0.10889(14) 0.17688(18) 0.5174(2) 0.0269(9) Uani 1 1 d . . .
C41 C 0.04477(15) 0.2023(2) 0.3863(3) 0.0403(11) Uani 1 1 d . . .
H41A H 0.0373 0.2290 0.3385 0.048 Uiso 1 1 calc R . .
C42 C 0.01832(15) 0.1726(2) 0.5005(3) 0.0416(11) Uani 1 1 d . . .
H42A H -0.0061 0.1800 0.5278 0.050 Uiso 1 1 calc R . .
C43 C 0.05382(15) 0.0934(2) 0.4350(3) 0.0383(10) Uani 1 1 d . . .
H43A H 0.0526 0.0491 0.4188 0.046 Uiso 1 1 calc R . .
C44 C 0.09552(14) 0.21849(19) 0.4433(2) 0.0319(9) Uani 1 1 d . . .
H44A H 0.0960 0.2623 0.4592 0.038 Uiso 1 1 calc R . .
H44B H 0.1202 0.2130 0.4167 0.038 Uiso 1 1 calc R . .
C45 C 0.10508(14) 0.10861(18) 0.4926(3) 0.0318(9) Uani 1 1 d . . .
H45A H 0.1120 0.0821 0.5397 0.038 Uiso 1 1 calc R . .
H45B H 0.1299 0.0995 0.4673 0.038 Uiso 1 1 calc R . .
C46 C 0.00606(16) 0.2137(2) 0.4276(3) 0.0445(12) Uani 1 1 d . . .
H46A H 0.0065 0.2577 0.4429 0.053 Uiso 1 1 calc R . .
H46B H -0.0270 0.2038 0.3913 0.053 Uiso 1 1 calc R . .
C47 C 0.01560(16) 0.1052(2) 0.4751(3) 0.0448(12) Uani 1 1 d . . .
H47A H -0.0174 0.0959 0.4382 0.054 Uiso 1 1 calc R . .
H47B H 0.0218 0.0779 0.5214 0.054 Uiso 1 1 calc R . .
C48 C 0.06973(15) 0.1881(2) 0.5570(3) 0.0371(10) Uani 1 1 d . . .
H48A H 0.0770 0.1621 0.6046 0.045 Uiso 1 1 calc R . .
H48B H 0.0707 0.2319 0.5732 0.045 Uiso 1 1 calc R . .
C49 C 0.04350(15) 0.1348(2) 0.3627(3) 0.0397(11) Uani 1 1 d . . .
H49A H 0.0683 0.1273 0.3369 0.048 Uiso 1 1 calc R . .
H49B H 0.0110 0.1247 0.3247 0.048 Uiso 1 1 calc R . .
C50 C 0.22440(16) 0.2472(2) 0.7825(2) 0.0358(10) Uani 1 1 d . . .
H50A H 0.2537 0.2731 0.7998 0.054 Uiso 1 1 calc R . .
H50B H 0.2285 0.2118 0.8180 0.054 Uiso 1 1 calc R . .
H50C H 0.1960 0.2715 0.7833 0.054 Uiso 1 1 calc R . .
O100 O 0.5000 0.8038(4) 0.7500 0.165(4) Uani 1 2 d S . .
C101 C 0.5104(3) 0.7701(4) 0.6927(5) 0.103(3) Uani 1 1 d . . .
H10B H 0.5418 0.7837 0.6874 0.123 Uiso 1 1 calc R . .
H10C H 0.4843 0.7756 0.6415 0.123 Uiso 1 1 calc R . .
C102 C 0.5135(3) 0.7023(4) 0.7184(5) 0.118(3) Uani 1 1 d . . .
H10D H 0.5479 0.6889 0.7418 0.141 Uiso 1 1 calc R . .
H10E H 0.4967 0.6750 0.6736 0.141 Uiso 1 1 calc R . .
O200 O 0.56271(18) 0.8991(3) 0.6189(4) 0.0792(19) Uani 0.733(6) 1 d PDU A 1
C201 C 0.5318(3) 0.9377(5) 0.6512(6) 0.094(3) Uani 0.733(6) 1 d PDU A 1
H20A H 0.5230 0.9145 0.6919 0.113 Uiso 0.733(6) 1 calc PR A 1
H20B H 0.5499 0.9753 0.6758 0.113 Uiso 0.733(6) 1 calc PR A 1
C202 C 0.4898(3) 0.9540(5) 0.5903(6) 0.094(3) Uani 0.733(6) 1 d PDU A 1
H20C H 0.4949 0.9925 0.5645 0.113 Uiso 0.733(6) 1 calc PR A 1
H20D H 0.4618 0.9596 0.6096 0.113 Uiso 0.733(6) 1 calc PR A 1
C203 C 0.4821(3) 0.9033(5) 0.5383(6) 0.093(3) Uani 0.733(6) 1 d PDU A 1
H20E H 0.4628 0.9154 0.4840 0.112 Uiso 0.733(6) 1 calc PR A 1
H20F H 0.4652 0.8690 0.5553 0.112 Uiso 0.733(6) 1 calc PR A 1
C204 C 0.5327(3) 0.8857(5) 0.5441(5) 0.086(3) Uani 0.733(6) 1 d PDU A 1
H20G H 0.5343 0.8411 0.5332 0.103 Uiso 0.733(6) 1 calc PR A 1
H20H H 0.5432 0.9092 0.5052 0.103 Uiso 0.733(6) 1 calc PR A 1
O300 O 0.3477(5) 0.9403(7) 0.4246(11) 0.072(3) Uani 0.438(9) 1 d PDU B 2
C301 C 0.3695(5) 0.9603(6) 0.3644(8) 0.067(3) Uani 0.438(9) 1 d PDU B 2
H30B H 0.3436 0.9730 0.3156 0.081 Uiso 0.438(9) 1 calc PR B 2
H30C H 0.3918 0.9957 0.3841 0.081 Uiso 0.438(9) 1 calc PR B 2
C302 C 0.3956(6) 0.9094(6) 0.3497(13) 0.058(3) Uani 0.438(9) 1 d PDU B 2
H30D H 0.3952 0.9113 0.2946 0.070 Uiso 0.438(9) 1 calc PR B 2
H30E H 0.4301 0.9121 0.3842 0.070 Uiso 0.438(9) 1 calc PR B 2
C303 C 0.3779(5) 0.8571(6) 0.3612(10) 0.073(3) Uani 0.438(9) 1 d PDU B 2
H30F H 0.4040 0.8289 0.3922 0.088 Uiso 0.438(9) 1 calc PR B 2
H30G H 0.3595 0.8370 0.3108 0.088 Uiso 0.438(9) 1 calc PR B 2
C304 C 0.3439(7) 0.8750(8) 0.4069(16) 0.075(4) Uani 0.438(9) 1 d PDU B 2
H30H H 0.3098 0.8647 0.3755 0.090 Uiso 0.438(9) 1 calc PR B 2
H30I H 0.3527 0.8510 0.4564 0.090 Uiso 0.438(9) 1 calc PR B 2
O310 O 0.3418(7) 0.9424(12) 0.417(2) 0.037(5) Uani 0.171(7) 1 d PDU C 3
C311 C 0.3940(7) 0.9576(9) 0.4590(14) 0.035(4) Uani 0.171(7) 1 d PDU C 3
H31B H 0.4014 0.9997 0.4445 0.041 Uiso 0.171(7) 1 calc PR C 3
H31C H 0.4006 0.9564 0.5165 0.041 Uiso 0.171(7) 1 calc PR C 3
C312 C 0.4232(7) 0.9139(8) 0.4374(14) 0.030(4) Uani 0.171(7) 1 d PDU C 3
H31D H 0.4269 0.9251 0.3865 0.036 Uiso 0.171(7) 1 calc PR C 3
H31E H 0.4560 0.9117 0.4777 0.036 Uiso 0.171(7) 1 calc PR C 3
C313 C 0.3997(8) 0.8590(8) 0.4319(16) 0.035(4) Uani 0.171(7) 1 d PDU C 3
H31F H 0.4065 0.8393 0.4839 0.042 Uiso 0.171(7) 1 calc PR C 3
H31G H 0.4086 0.8302 0.3961 0.042 Uiso 0.171(7) 1 calc PR C 3
C314 C 0.3474(8) 0.8793(13) 0.398(3) 0.038(5) Uani 0.171(7) 1 d PDU C 3
H31H H 0.3360 0.8740 0.3406 0.046 Uiso 0.171(7) 1 calc PR C 3
H31I H 0.3268 0.8529 0.4198 0.046 Uiso 0.171(7) 1 calc PR C 3
C401 C 0.5004(7) 0.8769(9) 0.3122(11) 0.121(6) Uani 0.457(8) 1 d PDU D 4
H40A H 0.5244 0.8462 0.3087 0.182 Uiso 0.457(8) 1 calc PR D 4
H40B H 0.5086 0.8912 0.3666 0.182 Uiso 0.457(8) 1 calc PR D 4
H40C H 0.5006 0.9120 0.2781 0.182 Uiso 0.457(8) 1 calc PR D 4
C402 C 0.4474(7) 0.8465(10) 0.2849(13) 0.139(5) Uani 0.457(8) 1 d PDU D 4
H40D H 0.4537 0.8049 0.2675 0.167 Uiso 0.457(8) 1 calc PR D 4
H40E H 0.4304 0.8692 0.2358 0.167 Uiso 0.457(8) 1 calc PR D 4
O403 O 0.4028(5) 0.8332(7) 0.3212(9) 0.143(4) Uani 0.457(8) 1 d PDU D 4
C404 C 0.3923(12) 0.8952(10) 0.351(2) 0.123(5) Uani 0.457(8) 1 d PDU D 4
H40F H 0.3816 0.9264 0.3083 0.148 Uiso 0.457(8) 1 calc PR D 4
H40G H 0.4202 0.9111 0.3945 0.148 Uiso 0.457(8) 1 calc PR D 4
C405 C 0.3499(10) 0.8721(13) 0.3777(16) 0.133(7) Uani 0.457(8) 1 d PDU D 4
H40H H 0.3335 0.9075 0.3919 0.200 Uiso 0.457(8) 1 calc PR D 4
H40I H 0.3629 0.8451 0.4235 0.200 Uiso 0.457(8) 1 calc PR D 4
H40J H 0.3265 0.8491 0.3350 0.200 Uiso 0.457(8) 1 calc PR D 4
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
O2 Fe1 O1 117.33(11) . .
O2 Fe1 C3 115.10(13) . .
O1 Fe1 C3 125.21(13) . .
O2 Fe1 N1 95.91(11) . .
O1 Fe1 N1 95.05(11) . .
C3 Fe1 N1 94.43(13) . .
C8 O1 Fe1 119.3(2) . .
C15 O2 Fe1 114.7(2) . .
C1 N1 C6 108.9(3) . .
C1 N1 C13 111.0(3) . .
C6 N1 C13 109.8(3) . .
C1 N1 Fe1 114.2(2) . .
C6 N1 Fe1 106.8(2) . .
C13 N1 Fe1 106.0(2) . .
C3 N2 C4 111.8(3) . .
C3 N2 C2 124.9(3) . .
C4 N2 C2 123.0(3) . .
C3 N3 C5 111.5(3) . .
C3 N3 C20 122.6(3) . .
C5 N3 C20 125.8(3) . .
N1 C1 C2 115.3(3) . .
N1 C1 H1A 108.4 . .
C2 C1 H1A 108.4 . .
N1 C1 H1B 108.4 . .
C2 C1 H1B 108.4 . .
H1A C1 H1B 107.5 . .
N2 C2 C1 113.8(3) . .
N2 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
N2 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
N2 C3 N3 103.3(3) . .
N2 C3 Fe1 123.8(3) . .
N3 C3 Fe1 132.8(3) . .
C5 C4 N2 107.1(3) . .
C5 C4 H4A 126.4 . .
N2 C4 H4A 126.4 . .
C4 C5 N3 106.3(3) . .
C4 C5 H5A 126.9 . .
N3 C5 H5A 126.9 . .
N1 C6 C7 113.9(3) . .
N1 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
N1 C6 H6B 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C12 C7 C8 120.1(4) . .
C12 C7 C6 120.3(3) . .
C8 C7 C6 119.3(3) . .
O1 C8 C7 119.2(3) . .
O1 C8 C9 121.5(3) . .
C7 C8 C9 119.2(3) . .
C10 C9 C8 117.3(4) . .
C10 C9 C29 122.2(3) . .
C8 C9 C29 120.3(3) . .
C11 C10 C9 124.3(4) . .
C11 C10 H10A 117.9 . .
C9 C10 H10A 117.9 . .
C12 C11 C10 117.6(4) . .
C12 C11 C39 121.8(4) . .
C10 C11 C39 120.6(4) . .
C11 C12 C7 121.4(4) . .
C11 C12 H12A 119.3 . .
C7 C12 H12A 119.3 . .
N1 C13 C14 113.7(3) . .
N1 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
N1 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C19 C14 C15 119.4(3) . .
C19 C14 C13 120.2(3) . .
C15 C14 C13 120.4(3) . .
O2 C15 C14 118.6(3) . .
O2 C15 C16 121.3(3) . .
C14 C15 C16 120.0(3) . .
C17 C16 C15 117.5(3) . .
C17 C16 C40 121.7(3) . .
C15 C16 C40 120.9(3) . .
C18 C17 C16 123.0(3) . .
C18 C17 H17A 118.5 . .
C16 C17 H17A 118.5 . .
C19 C18 C17 118.1(4) . .
C19 C18 C50 121.0(4) . .
C17 C18 C50 120.9(4) . .
C18 C19 C14 122.0(4) . .
C18 C19 H19A 119.0 . .
C14 C19 H19A 119.0 . .
C21 C20 C25 122.7(4) . .
C21 C20 N3 119.3(3) . .
C25 C20 N3 118.0(3) . .
C22 C21 C20 117.9(4) . .
C22 C21 C26 120.1(4) . .
C20 C21 C26 122.0(4) . .
C21 C22 C23 121.9(4) . .
C21 C22 H22A 119.1 . .
C23 C22 H22A 119.1 . .
C24 C23 C22 118.1(4) . .
C24 C23 C27 120.5(4) . .
C22 C23 C27 121.3(4) . .
C25 C24 C23 122.1(4) . .
C25 C24 H24A 118.9 . .
C23 C24 H24A 118.9 . .
C24 C25 C20 117.2(4) . .
C24 C25 C28 119.8(4) . .
C20 C25 C28 123.0(4) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C9 C29 C34 113.0(3) . .
C9 C29 C37 112.1(3) . .
C34 C29 C37 107.3(3) . .
C9 C29 C33 107.9(3) . .
C34 C29 C33 109.4(3) . .
C37 C29 C33 106.9(3) . .
C33 C30 C35 109.6(4) . .
C33 C30 C38 108.9(3) . .
C35 C30 C38 109.5(4) . .
C33 C30 H30A 109.6 . .
C35 C30 H30A 109.6 . .
C38 C30 H30A 109.6 . .
C36 C31 C35 108.4(3) . .
C36 C31 C37 110.2(3) . .
C35 C31 C37 109.6(3) . .
C36 C31 H31A 109.5 . .
C35 C31 H31A 109.5 . .
C37 C31 H31A 109.5 . .
C36 C32 C38 109.3(3) . .
C36 C32 C34 110.3(3) . .
C38 C32 C34 109.6(3) . .
C36 C32 H32A 109.2 . .
C38 C32 H32A 109.2 . .
C34 C32 H32A 109.2 . .
C30 C33 C29 111.3(3) . .
C30 C33 H33A 109.4 . .
C29 C33 H33A 109.4 . .
C30 C33 H33B 109.4 . .
C29 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C32 C34 C29 110.3(3) . .
C32 C34 H34A 109.6 . .
C29 C34 H34A 109.6 . .
C32 C34 H34B 109.6 . .
C29 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C31 C35 C30 109.5(3) . .
C31 C35 H35A 109.8 . .
C30 C35 H35A 109.8 . .
C31 C35 H35B 109.8 . .
C30 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
C32 C36 C31 109.4(4) . .
C32 C36 H36A 109.8 . .
C31 C36 H36A 109.8 . .
C32 C36 H36B 109.8 . .
C31 C36 H36B 109.8 . .
H36A C36 H36B 108.2 . .
C31 C37 C29 111.4(3) . .
C31 C37 H37A 109.4 . .
C29 C37 H37A 109.4 . .
C31 C37 H37B 109.4 . .
C29 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C30 C38 C32 109.3(3) . .
C30 C38 H38A 109.8 . .
C32 C38 H38A 109.8 . .
C30 C38 H38B 109.8 . .
C32 C38 H38B 109.8 . .
H38A C38 H38B 108.3 . .
C11 C39 H39A 109.5 . .
C11 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C11 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C16 C40 C45 109.9(3) . .
C16 C40 C48 112.8(3) . .
C45 C40 C48 107.0(3) . .
C16 C40 C44 110.4(3) . .
C45 C40 C44 109.5(3) . .
C48 C40 C44 107.0(3) . .
C49 C41 C44 109.7(4) . .
C49 C41 C46 109.4(4) . .
C44 C41 C46 109.0(4) . .
C49 C41 H41A 109.6 . .
C44 C41 H41A 109.6 . .
C46 C41 H41A 109.6 . .
C47 C42 C46 108.9(4) . .
C47 C42 C48 110.6(4) . .
C46 C42 C48 110.0(4) . .
C47 C42 H42A 109.1 . .
C46 C42 H42A 109.1 . .
C48 C42 H42A 109.1 . .
C47 C43 C49 109.6(4) . .
C47 C43 C45 109.5(4) . .
C49 C43 C45 108.9(3) . .
C47 C43 H43A 109.6 . .
C49 C43 H43A 109.6 . .
C45 C43 H43A 109.6 . .
C41 C44 C40 111.0(3) . .
C41 C44 H44A 109.4 . .
C40 C44 H44A 109.4 . .
C41 C44 H44B 109.4 . .
C40 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C40 C45 C43 111.3(3) . .
C40 C45 H45A 109.4 . .
C43 C45 H45A 109.4 . .
C40 C45 H45B 109.4 . .
C43 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C42 C46 C41 108.6(4) . .
C42 C46 H46A 110.0 . .
C41 C46 H46A 110.0 . .
C42 C46 H46B 110.0 . .
C41 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C42 C47 C43 109.2(4) . .
C42 C47 H47A 109.8 . .
C43 C47 H47A 109.8 . .
C42 C47 H47B 109.8 . .
C43 C47 H47B 109.8 . .
H47A C47 H47B 108.3 . .
C42 C48 C40 111.0(3) . .
C42 C48 H48A 109.4 . .
C40 C48 H48A 109.4 . .
C42 C48 H48B 109.4 . .
C40 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C41 C49 C43 110.2(4) . .
C41 C49 H49A 109.6 . .
C43 C49 H49A 109.6 . .
C41 C49 H49B 109.6 . .
C43 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C18 C50 H50A 109.5 . .
C18 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C18 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C101 O100 C101 115.9(10) . 2_656
O100 C101 C102 106.7(8) . .
O100 C101 H10B 110.4 . .
C102 C101 H10B 110.4 . .
O100 C101 H10C 110.4 . .
C102 C101 H10C 110.4 . .
H10B C101 H10C 108.6 . .
C101 C102 C102 102.9(4) . 2_656
C101 C102 H10D 111.2 . .
C102 C102 H10D 111.2 2_656 .
C101 C102 H10E 111.2 . .
C102 C102 H10E 111.2 2_656 .
H10D C102 H10E 109.1 . .
C204 O200 C201 103.7(6) . .
C202 C201 O200 108.5(7) . .
C202 C201 H20A 110.0 . .
O200 C201 H20A 110.0 . .
C202 C201 H20B 110.0 . .
O200 C201 H20B 110.0 . .
H20A C201 H20B 108.4 . .
C201 C202 C203 103.6(8) . .
C201 C202 H20C 111.0 . .
C203 C202 H20C 111.0 . .
C201 C202 H20D 111.0 . .
C203 C202 H20D 111.0 . .
H20C C202 H20D 109.0 . .
C202 C203 C204 102.4(8) . .
C202 C203 H20E 111.3 . .
C204 C203 H20E 111.3 . .
C202 C203 H20F 111.3 . .
C204 C203 H20F 111.3 . .
H20E C203 H20F 109.2 . .
O200 C204 C203 107.9(7) . .
O200 C204 H20G 110.1 . .
C203 C204 H20G 110.1 . .
O200 C204 H20H 110.1 . .
C203 C204 H20H 110.1 . .
H20G C204 H20H 108.4 . .
C304 O300 C301 98.2(12) . .
C302 C301 O300 107.0(11) . .
C302 C301 H30B 110.3 . .
O300 C301 H30B 110.3 . .
C302 C301 H30C 110.3 . .
O300 C301 H30C 110.3 . .
H30B C301 H30C 108.6 . .
C303 C302 C301 113.0(12) . .
C303 C302 H30D 109.0 . .
C301 C302 H30D 109.0 . .
C303 C302 H30E 109.0 . .
C301 C302 H30E 109.0 . .
H30D C302 H30E 107.8 . .
C302 C303 C304 103.1(11) . .
C302 C303 H30F 111.1 . .
C304 C303 H30F 111.1 . .
C302 C303 H30G 111.1 . .
C304 C303 H30G 111.1 . .
H30F C303 H30G 109.1 . .
O300 C304 C303 110.6(12) . .
O300 C304 H30H 109.5 . .
C303 C304 H30H 109.5 . .
O300 C304 H30I 109.5 . .
C303 C304 H30I 109.5 . .
H30H C304 H30I 108.1 . .
C314 O310 C311 99.0(14) . .
C312 C311 O310 108.2(14) . .
C312 C311 H31B 110.1 . .
O310 C311 H31B 110.1 . .
C312 C311 H31C 110.1 . .
O310 C311 H31C 110.1 . .
H31B C311 H31C 108.4 . .
C313 C312 C311 106.2(15) . .
C313 C312 H31D 110.5 . .
C311 C312 H31D 110.5 . .
C313 C312 H31E 110.5 . .
C311 C312 H31E 110.5 . .
H31D C312 H31E 108.7 . .
C312 C313 C314 100.9(15) . .
C312 C313 H31F 111.6 . .
C314 C313 H31F 111.6 . .
C312 C313 H31G 111.6 . .
C314 C313 H31G 111.6 . .
H31F C313 H31G 109.4 . .
O310 C314 C313 111.2(16) . .
O310 C314 H31H 109.4 . .
C313 C314 H31H 109.4 . .
O310 C314 H31I 109.4 . .
C313 C314 H31I 109.4 . .
H31H C314 H31I 108.0 . .
C401 C402 O403 138.5(17) . .
C401 C402 H40D 102.5 . .
O403 C402 H40D 102.5 . .
C401 C402 H40E 102.5 . .
O403 C402 H40E 102.5 . .
H40D C402 H40E 104.9 . .
C404 O403 C402 104.9(16) . .
O403 C404 C405 95.5(18) . .
O403 C404 H40F 112.6 . .
C405 C404 H40F 112.6 . .
O403 C404 H40G 112.6 . .
C405 C404 H40G 112.6 . .
H40F C404 H40G 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.915(2) .
Fe1 O1 1.916(3) .
Fe1 C3 2.063(4) .
Fe1 N1 2.166(3) .
O1 C8 1.338(4) .
O2 C15 1.347(4) .
N1 C1 1.478(4) .
N1 C6 1.497(5) .
N1 C13 1.502(5) .
N2 C3 1.360(5) .
N2 C4 1.378(5) .
N2 C2 1.461(5) .
N3 C3 1.370(5) .
N3 C5 1.386(5) .
N3 C20 1.437(5) .
C1 C2 1.523(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 C5 1.347(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.511(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.401(5) .
C7 C8 1.416(5) .
C8 C9 1.423(5) .
C9 C10 1.392(5) .
C9 C29 1.535(5) .
C10 C11 1.390(6) .
C10 H10A 0.9500 .
C11 C12 1.381(5) .
C11 C39 1.506(6) .
C12 H12A 0.9500 .
C13 C14 1.516(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.401(5) .
C14 C15 1.406(5) .
C15 C16 1.417(5) .
C16 C17 1.402(5) .
C16 C40 1.525(5) .
C17 C18 1.396(6) .
C17 H17A 0.9500 .
C18 C19 1.368(5) .
C18 C50 1.514(5) .
C19 H19A 0.9500 .
C20 C21 1.390(5) .
C20 C25 1.401(5) .
C21 C22 1.387(5) .
C21 C26 1.501(6) .
C22 C23 1.398(6) .
C22 H22A 0.9500 .
C23 C24 1.397(6) .
C23 C27 1.510(6) .
C24 C25 1.393(5) .
C24 H24A 0.9500 .
C25 C28 1.499(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.539(5) .
C29 C37 1.543(5) .
C29 C33 1.547(5) .
C30 C33 1.527(5) .
C30 C35 1.529(6) .
C30 C38 1.532(7) .
C30 H30A 1.0000 .
C31 C36 1.523(6) .
C31 C35 1.527(6) .
C31 C37 1.532(5) .
C31 H31A 1.0000 .
C32 C36 1.522(6) .
C32 C38 1.535(6) .
C32 C34 1.535(5) .
C32 H32A 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C45 1.538(5) .
C40 C48 1.544(5) .
C40 C44 1.551(5) .
C41 C49 1.520(7) .
C41 C44 1.532(6) .
C41 C46 1.556(6) .
C41 H41A 1.0000 .
C42 C47 1.524(7) .
C42 C46 1.531(6) .
C42 C48 1.540(6) .
C42 H42A 1.0000 .
C43 C47 1.529(6) .
C43 C49 1.530(6) .
C43 C45 1.542(6) .
C43 H43A 1.0000 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
O100 C101 1.376(8) .
O100 C101 1.376(8) 2_656
C101 C102 1.534(11) .
C101 H10B 0.9900 .
C101 H10C 0.9900 .
C102 C102 1.581(16) 2_656
C102 H10D 0.9900 .
C102 H10E 0.9900 .
O200 C204 1.374(9) .
O200 C201 1.478(10) .
C201 C202 1.390(11) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C203 1.414(12) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.485(11) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
O300 C304 1.447(14) .
O300 C301 1.489(16) .
C301 C302 1.411(14) .
C301 H30B 0.9900 .
C301 H30C 0.9900 .
C302 C303 1.287(16) .
C302 H30D 0.9900 .
C302 H30E 0.9900 .
C303 C304 1.526(16) .
C303 H30F 0.9900 .
C303 H30G 0.9900 .
C304 H30H 0.9900 .
C304 H30I 0.9900 .
O310 C314 1.430(17) .
O310 C311 1.489(18) .
C311 C312 1.407(17) .
C311 H31B 0.9900 .
C311 H31C 0.9900 .
C312 C313 1.357(18) .
C312 H31D 0.9900 .
C312 H31E 0.9900 .
C313 C314 1.501(19) .
C313 H31F 0.9900 .
C313 H31G 0.9900 .
C314 H31H 0.9900 .
C314 H31I 0.9900 .
C401 C402 1.591(16) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C402 O403 1.656(16) .
C402 H40D 0.9900 .
C402 H40E 0.9900 .
O403 C404 1.510(17) .
C404 C405 1.545(18) .
C404 H40F 0.9900 .
C404 H40G 0.9900 .
C405 H40H 0.9800 .
C405 H40I 0.9800 .
C405 H40J 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Fe1 O1 C8 -142.7(3) . .
C3 Fe1 O1 C8 55.7(3) . .
N1 Fe1 O1 C8 -43.4(3) . .
O1 Fe1 O2 C15 51.2(3) . .
C3 Fe1 O2 C15 -145.3(2) . .
N1 Fe1 O2 C15 -47.6(2) . .
O2 Fe1 N1 C1 -128.9(2) . .
O1 Fe1 N1 C1 113.0(2) . .
C3 Fe1 N1 C1 -13.0(3) . .
O2 Fe1 N1 C6 110.7(2) . .
O1 Fe1 N1 C6 -7.5(2) . .
C3 Fe1 N1 C6 -133.5(2) . .
O2 Fe1 N1 C13 -6.4(2) . .
O1 Fe1 N1 C13 -124.5(2) . .
C3 Fe1 N1 C13 109.5(2) . .
C6 N1 C1 C2 170.3(3) . .
C13 N1 C1 C2 -68.7(4) . .
Fe1 N1 C1 C2 51.0(4) . .
C3 N2 C2 C1 47.8(5) . .
C4 N2 C2 C1 -139.6(4) . .
N1 C1 C2 N2 -72.6(4) . .
C4 N2 C3 N3 -0.1(4) . .
C2 N2 C3 N3 173.3(3) . .
C4 N2 C3 Fe1 178.9(3) . .
C2 N2 C3 Fe1 -7.7(5) . .
C5 N3 C3 N2 0.0(4) . .
C20 N3 C3 N2 -178.1(3) . .
C5 N3 C3 Fe1 -178.8(3) . .
C20 N3 C3 Fe1 3.0(6) . .
O2 Fe1 C3 N2 90.2(3) . .
O1 Fe1 C3 N2 -107.9(3) . .
N1 Fe1 C3 N2 -8.5(3) . .
O2 Fe1 C3 N3 -91.2(4) . .
O1 Fe1 C3 N3 70.8(4) . .
N1 Fe1 C3 N3 170.2(4) . .
C3 N2 C4 C5 0.1(4) . .
C2 N2 C4 C5 -173.5(3) . .
N2 C4 C5 N3 0.0(4) . .
C3 N3 C5 C4 0.0(4) . .
C20 N3 C5 C4 178.1(4) . .
C1 N1 C6 C7 -69.3(4) . .
C13 N1 C6 C7 169.0(3) . .
Fe1 N1 C6 C7 54.5(3) . .
N1 C6 C7 C12 118.8(4) . .
N1 C6 C7 C8 -67.1(4) . .
Fe1 O1 C8 C7 48.3(4) . .
Fe1 O1 C8 C9 -134.1(3) . .
C12 C7 C8 O1 -178.1(3) . .
C6 C7 C8 O1 7.8(5) . .
C12 C7 C8 C9 4.3(5) . .
C6 C7 C8 C9 -169.8(3) . .
O1 C8 C9 C10 177.4(3) . .
C7 C8 C9 C10 -5.0(5) . .
O1 C8 C9 C29 -8.4(5) . .
C7 C8 C9 C29 169.2(3) . .
C8 C9 C10 C11 2.3(6) . .
C29 C9 C10 C11 -171.8(4) . .
C9 C10 C11 C12 1.3(6) . .
C9 C10 C11 C39 179.6(4) . .
C10 C11 C12 C7 -2.2(6) . .
C39 C11 C12 C7 179.6(4) . .
C8 C7 C12 C11 -0.6(6) . .
C6 C7 C12 C11 173.4(4) . .
C1 N1 C13 C14 178.3(3) . .
C6 N1 C13 C14 -61.3(4) . .
Fe1 N1 C13 C14 53.8(3) . .
N1 C13 C14 C19 118.4(4) . .
N1 C13 C14 C15 -63.4(5) . .
Fe1 O2 C15 C14 57.1(4) . .
Fe1 O2 C15 C16 -123.5(3) . .
C19 C14 C15 O2 177.0(3) . .
C13 C14 C15 O2 -1.2(5) . .
C19 C14 C15 C16 -2.4(5) . .
C13 C14 C15 C16 179.4(3) . .
O2 C15 C16 C17 -176.6(3) . .
C14 C15 C16 C17 2.8(5) . .
O2 C15 C16 C40 3.9(5) . .
C14 C15 C16 C40 -176.7(3) . .
C15 C16 C17 C18 -1.0(6) . .
C40 C16 C17 C18 178.5(3) . .
C16 C17 C18 C19 -1.3(6) . .
C16 C17 C18 C50 -179.7(4) . .
C17 C18 C19 C14 1.7(6) . .
C50 C18 C19 C14 -179.9(4) . .
C15 C14 C19 C18 0.1(6) . .
C13 C14 C19 C18 178.3(4) . .
C3 N3 C20 C21 -111.5(4) . .
C5 N3 C20 C21 70.6(5) . .
C3 N3 C20 C25 68.1(5) . .
C5 N3 C20 C25 -109.8(4) . .
C25 C20 C21 C22 -2.8(6) . .
N3 C20 C21 C22 176.8(3) . .
C25 C20 C21 C26 177.1(4) . .
N3 C20 C21 C26 -3.3(6) . .
C20 C21 C22 C23 -0.3(6) . .
C26 C21 C22 C23 179.9(4) . .
C21 C22 C23 C24 3.0(6) . .
C21 C22 C23 C27 -175.4(4) . .
C22 C23 C24 C25 -2.9(6) . .
C27 C23 C24 C25 175.6(4) . .
C23 C24 C25 C20 0.1(6) . .
C23 C24 C25 C28 178.3(4) . .
C21 C20 C25 C24 2.9(6) . .
N3 C20 C25 C24 -176.7(3) . .
C21 C20 C25 C28 -175.3(4) . .
N3 C20 C25 C28 5.1(5) . .
C10 C9 C29 C34 -126.0(4) . .
C8 C9 C29 C34 60.1(4) . .
C10 C9 C29 C37 -4.6(5) . .
C8 C9 C29 C37 -178.5(3) . .
C10 C9 C29 C33 112.9(4) . .
C8 C9 C29 C33 -61.0(4) . .
C35 C30 C33 C29 60.5(5) . .
C38 C30 C33 C29 -59.3(4) . .
C9 C29 C33 C30 -179.7(3) . .
C34 C29 C33 C30 57.0(4) . .
C37 C29 C33 C30 -58.9(4) . .
C36 C32 C34 C29 -60.9(4) . .
C38 C32 C34 C29 59.4(4) . .
C9 C29 C34 C32 -176.8(3) . .
C37 C29 C34 C32 59.2(4) . .
C33 C29 C34 C32 -56.5(4) . .
C36 C31 C35 C30 -61.3(5) . .
C37 C31 C35 C30 59.0(5) . .
C33 C30 C35 C31 -59.3(5) . .
C38 C30 C35 C31 60.1(4) . .
C38 C32 C36 C31 -61.5(4) . .
C34 C32 C36 C31 59.1(4) . .
C35 C31 C36 C32 62.0(4) . .
C37 C31 C36 C32 -58.0(4) . .
C36 C31 C37 C29 59.2(4) . .
C35 C31 C37 C29 -60.1(4) . .
C9 C29 C37 C31 176.7(3) . .
C34 C29 C37 C31 -58.7(4) . .
C33 C29 C37 C31 58.6(4) . .
C33 C30 C38 C32 61.0(4) . .
C35 C30 C38 C32 -58.9(4) . .
C36 C32 C38 C30 59.5(4) . .
C34 C32 C38 C30 -61.4(4) . .
C17 C16 C40 C45 -120.0(4) . .
C15 C16 C40 C45 59.5(4) . .
C17 C16 C40 C48 -0.6(5) . .
C15 C16 C40 C48 178.8(3) . .
C17 C16 C40 C44 119.1(4) . .
C15 C16 C40 C44 -61.4(4) . .
C49 C41 C44 C40 -58.3(4) . .
C46 C41 C44 C40 61.5(5) . .
C16 C40 C44 C41 176.9(3) . .
C45 C40 C44 C41 55.7(4) . .
C48 C40 C44 C41 -59.9(4) . .
C16 C40 C45 C43 -177.7(3) . .
C48 C40 C45 C43 59.5(4) . .
C44 C40 C45 C43 -56.2(4) . .
C47 C43 C45 C40 -61.1(5) . .
C49 C43 C45 C40 58.7(4) . .
C47 C42 C46 C41 -61.7(5) . .
C48 C42 C46 C41 59.6(5) . .
C49 C41 C46 C42 59.9(5) . .
C44 C41 C46 C42 -60.0(5) . .
C46 C42 C47 C43 62.3(5) . .
C48 C42 C47 C43 -58.7(5) . .
C49 C43 C47 C42 -60.4(5) . .
C45 C43 C47 C42 58.9(5) . .
C47 C42 C48 C40 59.6(5) . .
C46 C42 C48 C40 -60.7(5) . .
C16 C40 C48 C42 -179.4(3) . .
C45 C40 C48 C42 -58.4(5) . .
C44 C40 C48 C42 58.9(4) . .
C44 C41 C49 C43 60.8(4) . .
C46 C41 C49 C43 -58.7(4) . .
C47 C43 C49 C41 59.1(4) . .
C45 C43 C49 C41 -60.6(4) . .
C101 O100 C101 C102 -7.4(4) 2_656 .
O100 C101 C102 C102 18.1(10) . 2_656
C204 O200 C201 C202 -10.9(11) . .
O200 C201 C202 C203 30.8(12) . .
C201 C202 C203 C204 -37.0(11) . .
C201 O200 C204 C203 -12.8(11) . .
C202 C203 C204 O200 31.6(11) . .
C304 O300 C301 C302 -27.2(17) . .
O300 C301 C302 C303 28(2) . .
C301 C302 C303 C304 -14(2) . .
C301 O300 C304 C303 19(2) . .
C302 C303 C304 O300 -5(2) . .
C314 O310 C311 C312 20(3) . .
O310 C311 C312 C313 -38(3) . .
C311 C312 C313 C314 37(3) . .
C311 O310 C314 C313 3(4) . .
C312 C313 C314 O310 -25(4) . .
C401 C402 O403 C404 53(3) . .
C402 O403 C404 C405 178.1(19) . .
