#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303042.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_4303042
loop_
_publ_author_name
'Jonathan R. Frisch'
'Van V. Vu'
'Marlène Martinho'
'Eckard Münck'
'Lawrence Que'
_publ_section_title
;
Characterization of Two Distinct Adducts in the Reaction of a Nonheme
Diiron(II) Complex with O2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8325
_journal_page_last               8336
_journal_paper_doi               10.1021/ic900961k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C45 H55 As Fe2 N10 O3, C24 H20 B, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C72 H78 As B F3 Fe2 N11 O6 S'
_chemical_formula_weight         1479.94
_chemical_name_common            '[Fe2(N-EtHPTB)(O2AsMe2)](BPh4)(OTf)(CH3CN)'
_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                 103.4900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1151(12)
_cell_length_b                   15.6370(12)
_cell_length_c                   28.473(2)
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.56
_cell_volume                     6977.0(9)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80047
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7181
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+4.8828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                12452
_reflns_number_total             15840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900961k_si_003_2.cif
_cod_data_source_block           arsinate
_cod_database_code               4303042
loop_
_publ_contact_author_name
_publ_contact_author_address
'Eckard Munck'
;
Carnegie Mellon University
Department of Chemistry
4400 5th Ave.
Pittsburgh, PA 15213
;
'Lawrence Que, Jr.'
;
University of Minnesota
Dept. of Chemistry and Center for Metals in Biocatalysis
207 Pleasant St. S.E.
Minneapolis, MN 55455
;
loop_
_publ_contact_author_email
;
emunck@cmu.edu
larryque@umn.edu
;
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.329247(13) 0.799662(14) 1.022767(7) 0.02669(6) Uani 1 1 d . . .
Fe1 Fe 0.257072(17) 0.643402(18) 0.947538(10) 0.02338(7) Uani 1 1 d . . .
Fe2 Fe 0.159603(17) 0.847284(17) 0.937009(9) 0.02094(7) Uani 1 1 d . . .
S1 S 0.11471(4) 0.71633(4) 0.21005(2) 0.03663(13) Uani 1 1 d . . .
F1 F 0.15078(15) 0.70447(13) 0.12532(6) 0.0823(6) Uani 1 1 d . . .
F2 F 0.20885(12) 0.80996(13) 0.16695(7) 0.0737(5) Uani 1 1 d . . .
F3 F 0.25670(15) 0.68358(18) 0.18492(9) 0.1157(10) Uani 1 1 d . . .
O1 O 0.16512(8) 0.72583(8) 0.91551(5) 0.0236(3) Uani 1 1 d . . .
O2 O 0.31184(10) 0.69558(9) 1.01061(5) 0.0320(3) Uani 1 1 d . . .
O3 O 0.24441(9) 0.86129(9) 0.99948(5) 0.0301(3) Uani 1 1 d . . .
O4 O 0.09573(17) 0.62702(13) 0.20784(8) 0.0741(7) Uani 1 1 d . . .
O5 O 0.16540(14) 0.74542(14) 0.25540(6) 0.0608(5) Uani 1 1 d . . .
O6 O 0.04493(13) 0.77013(15) 0.18889(7) 0.0636(6) Uani 1 1 d . . .
N1 N 0.20681(10) 0.57797(10) 0.87250(6) 0.0251(3) Uani 1 1 d . . .
N2 N 0.05745(10) 0.85053(10) 0.86126(6) 0.0229(3) Uani 1 1 d . . .
N3 N 0.19179(11) 0.53449(11) 0.96307(6) 0.0285(4) Uani 1 1 d . . .
N4 N 0.12279(12) 0.41268(12) 0.93905(7) 0.0342(4) Uani 1 1 d . . .
N5 N 0.36825(11) 0.60956(11) 0.92291(6) 0.0278(4) Uani 1 1 d . . .
N6 N 0.42898(11) 0.59807(11) 0.86024(6) 0.0283(4) Uani 1 1 d . . .
N7 N 0.19613(10) 0.95148(11) 0.89933(6) 0.0243(3) Uani 1 1 d . . .
N8 N 0.19344(11) 1.02378(11) 0.83145(6) 0.0266(4) Uani 1 1 d . . .
N9 N 0.04278(10) 0.86812(11) 0.95400(6) 0.0243(3) Uani 1 1 d . . .
N10 N -0.09764(11) 0.89147(12) 0.93621(6) 0.0293(4) Uani 1 1 d . . .
N11 N 0.32927(16) 0.80286(16) 0.87744(10) 0.0597(6) Uani 1 1 d . . .
C1 C 0.13165(12) 0.71418(12) 0.86502(7) 0.0239(4) Uani 1 1 d . . .
H1A H 0.1719 0.7405 0.8473 0.029 Uiso 1 1 calc R . .
C2 C 0.12352(13) 0.61942(13) 0.85308(7) 0.0267(4) Uani 1 1 d . . .
H2A H 0.0794 0.5933 0.8676 0.032 Uiso 1 1 calc R . .
H2B H 0.1062 0.6114 0.8176 0.032 Uiso 1 1 calc R . .
C3 C 0.04587(12) 0.75866(13) 0.84961(7) 0.0250(4) Uani 1 1 d . . .
H3A H 0.0227 0.7511 0.8145 0.030 Uiso 1 1 calc R . .
H3B H 0.0050 0.7334 0.8668 0.030 Uiso 1 1 calc R . .
C4 C 0.19829(15) 0.48657(13) 0.88175(8) 0.0310(5) Uani 1 1 d . . .
H4A H 0.2536 0.4573 0.8842 0.037 Uiso 1 1 calc R . .
H4B H 0.1555 0.4604 0.8549 0.037 Uiso 1 1 calc R . .
C5 C 0.17056(13) 0.47718(13) 0.92814(8) 0.0291(4) Uani 1 1 d . . .
C6 C 0.15461(14) 0.50580(15) 0.99981(8) 0.0320(5) Uani 1 1 d . . .
C7 C 0.15418(15) 0.54249(17) 1.04437(8) 0.0393(5) Uani 1 1 d . . .
H7A H 0.1844 0.5938 1.0548 0.047 Uiso 1 1 calc R . .
C8 C 0.10789(18) 0.50083(19) 1.07265(9) 0.0499(7) Uani 1 1 d . . .
H8A H 0.1053 0.5245 1.1030 0.060 Uiso 1 1 calc R . .
C9 C 0.06489(18) 0.4248(2) 1.05753(10) 0.0552(7) Uani 1 1 d . . .
H9A H 0.0339 0.3981 1.0781 0.066 Uiso 1 1 calc R . .
C10 C 0.06555(17) 0.38684(18) 1.01408(10) 0.0487(6) Uani 1 1 d . . .
H10A H 0.0364 0.3346 1.0043 0.058 Uiso 1 1 calc R . .
C11 C 0.11124(14) 0.42911(15) 0.98511(8) 0.0353(5) Uani 1 1 d . . .
C12 C 0.09020(18) 0.33954(16) 0.90740(11) 0.0495(7) Uani 1 1 d . . .
H12A H 0.0567 0.3611 0.8760 0.059 Uiso 1 1 calc R . .
H12B H 0.0515 0.3052 0.9223 0.059 Uiso 1 1 calc R . .
C13 C 0.1614(2) 0.28328(18) 0.89898(13) 0.0670(9) Uani 1 1 d . . .
H13A H 0.1373 0.2358 0.8777 0.101 Uiso 1 1 calc R . .
H13B H 0.1938 0.2606 0.9299 0.101 Uiso 1 1 calc R . .
H13C H 0.1994 0.3169 0.8838 0.101 Uiso 1 1 calc R . .
C14 C 0.26914(13) 0.59318(14) 0.84281(7) 0.0287(4) Uani 1 1 d . . .
H14A H 0.2551 0.6468 0.8242 0.034 Uiso 1 1 calc R . .
H14B H 0.2675 0.5455 0.8197 0.034 Uiso 1 1 calc R . .
C15 C 0.35565(13) 0.59958(13) 0.87559(7) 0.0265(4) Uani 1 1 d . . .
C16 C 0.45689(13) 0.61479(14) 0.93984(8) 0.0304(4) Uani 1 1 d . . .
C17 C 0.50721(15) 0.62317(17) 0.98666(8) 0.0414(6) Uani 1 1 d . . .
H17A H 0.4823 0.6269 1.0137 0.050 Uiso 1 1 calc R . .
C18 C 0.59455(16) 0.6258(2) 0.99211(10) 0.0523(7) Uani 1 1 d . . .
H18A H 0.6302 0.6323 1.0236 0.063 Uiso 1 1 calc R . .
C19 C 0.63193(16) 0.61914(19) 0.95259(10) 0.0497(7) Uani 1 1 d . . .
H19A H 0.6923 0.6210 0.9579 0.060 Uiso 1 1 calc R . .
C20 C 0.58342(15) 0.60997(16) 0.90619(9) 0.0396(5) Uani 1 1 d . . .
H20A H 0.6088 0.6053 0.8793 0.048 Uiso 1 1 calc R . .
C21 C 0.49530(14) 0.60793(14) 0.90066(8) 0.0309(4) Uani 1 1 d . . .
C22 C 0.43614(15) 0.58596(14) 0.81038(8) 0.0331(5) Uani 1 1 d . . .
H22A H 0.3964 0.5402 0.7952 0.040 Uiso 1 1 calc R . .
H22B H 0.4948 0.5671 0.8105 0.040 Uiso 1 1 calc R . .
C23 C 0.41624(17) 0.66668(16) 0.78046(9) 0.0401(5) Uani 1 1 d . . .
H23A H 0.4213 0.6552 0.7474 0.060 Uiso 1 1 calc R . .
H23B H 0.4566 0.7117 0.7947 0.060 Uiso 1 1 calc R . .
H23C H 0.3580 0.6853 0.7799 0.060 Uiso 1 1 calc R . .
C24 C 0.09513(13) 0.89719(13) 0.82629(7) 0.0257(4) Uani 1 1 d . . .
H24A H 0.0499 0.9288 0.8033 0.031 Uiso 1 1 calc R . .
H24B H 0.1217 0.8562 0.8077 0.031 Uiso 1 1 calc R . .
C25 C 0.16081(12) 0.95839(12) 0.85257(7) 0.0237(4) Uani 1 1 d . . .
C26 C 0.25610(12) 1.01718(13) 0.90965(7) 0.0265(4) Uani 1 1 d . . .
C27 C 0.31013(13) 1.04160(14) 0.95329(8) 0.0323(5) Uani 1 1 d . . .
H27A H 0.3117 1.0109 0.9823 0.039 Uiso 1 1 calc R . .
C28 C 0.36124(15) 1.11209(16) 0.95264(9) 0.0412(6) Uani 1 1 d . . .
H28A H 0.3978 1.1311 0.9820 0.049 Uiso 1 1 calc R . .
C29 C 0.36068(15) 1.15647(16) 0.90979(10) 0.0440(6) Uani 1 1 d . . .
H29A H 0.3978 1.2040 0.9108 0.053 Uiso 1 1 calc R . .
C30 C 0.30797(15) 1.13335(15) 0.86629(9) 0.0382(5) Uani 1 1 d . . .
H30A H 0.3077 1.1635 0.8373 0.046 Uiso 1 1 calc R . .
C31 C 0.25504(13) 1.06308(13) 0.86727(8) 0.0281(4) Uani 1 1 d . . .
C32 C 0.16623(14) 1.05155(15) 0.78083(7) 0.0330(5) Uani 1 1 d . . .
H32A H 0.1449 1.0015 0.7602 0.040 Uiso 1 1 calc R . .
H32B H 0.2159 1.0751 0.7703 0.040 Uiso 1 1 calc R . .
C33 C 0.09712(16) 1.11841(15) 0.77419(10) 0.0432(6) Uani 1 1 d . . .
H33A H 0.0807 1.1354 0.7402 0.065 Uiso 1 1 calc R . .
H33B H 0.1183 1.1684 0.7941 0.065 Uiso 1 1 calc R . .
H33C H 0.0474 1.0949 0.7840 0.065 Uiso 1 1 calc R . .
C34 C -0.02175(13) 0.89098(14) 0.86779(7) 0.0274(4) Uani 1 1 d . . .
H34A H -0.0719 0.8634 0.8464 0.033 Uiso 1 1 calc R . .
H34B H -0.0221 0.9524 0.8593 0.033 Uiso 1 1 calc R . .
C35 C -0.02623(12) 0.88125(13) 0.91938(7) 0.0251(4) Uani 1 1 d . . .
C36 C 0.01606(13) 0.87174(13) 0.99701(7) 0.0249(4) Uani 1 1 d . . .
C37 C 0.06228(14) 0.86202(14) 1.04460(7) 0.0296(4) Uani 1 1 d . . .
H37A H 0.1214 0.8485 1.0521 0.036 Uiso 1 1 calc R . .
C38 C 0.01831(15) 0.87290(14) 1.08039(8) 0.0334(5) Uani 1 1 d . . .
H38A H 0.0480 0.8676 1.1133 0.040 Uiso 1 1 calc R . .
C39 C -0.06881(15) 0.89146(15) 1.06930(8) 0.0361(5) Uani 1 1 d . . .
H39A H -0.0965 0.9001 1.0950 0.043 Uiso 1 1 calc R . .
C40 C -0.11620(15) 0.89766(15) 1.02225(8) 0.0361(5) Uani 1 1 d . . .
H40A H -0.1759 0.9083 1.0149 0.043 Uiso 1 1 calc R . .
C41 C -0.07171(13) 0.88749(13) 0.98630(7) 0.0282(4) Uani 1 1 d . . .
C42 C -0.18713(13) 0.89920(15) 0.90853(8) 0.0343(5) Uani 1 1 d . . .
H42A H -0.2235 0.8614 0.9232 0.041 Uiso 1 1 calc R . .
H42B H -0.1913 0.8794 0.8750 0.041 Uiso 1 1 calc R . .
C43 C -0.22030(15) 0.98940(16) 0.90733(9) 0.0420(6) Uani 1 1 d . . .
H43A H -0.2795 0.9911 0.8885 0.063 Uiso 1 1 calc R . .
H43B H -0.1852 1.0270 0.8923 0.063 Uiso 1 1 calc R . .
H43C H -0.2177 1.0088 0.9404 0.063 Uiso 1 1 calc R . .
C44 C 0.35556(19) 0.81425(17) 1.09086(8) 0.0481(7) Uani 1 1 d . . .
H44A H 0.3074 0.7945 1.1036 0.072 Uiso 1 1 calc R . .
H44B H 0.3662 0.8749 1.0987 0.072 Uiso 1 1 calc R . .
H44C H 0.4066 0.7809 1.1054 0.072 Uiso 1 1 calc R . .
C45 C 0.42309(16) 0.8373(2) 0.99813(12) 0.0562(7) Uani 1 1 d . . .
H45A H 0.4096 0.8298 0.9630 0.084 Uiso 1 1 calc R . .
H45B H 0.4738 0.8036 1.0127 0.084 Uiso 1 1 calc R . .
H45C H 0.4342 0.8979 1.0060 0.084 Uiso 1 1 calc R . .
C46 C 0.61547(13) 0.62489(13) 0.30999(7) 0.0265(4) Uani 1 1 d . . .
C47 C 0.60752(14) 0.67069(15) 0.35107(8) 0.0340(5) Uani 1 1 d . . .
H47A H 0.6291 0.7274 0.3551 0.041 Uiso 1 1 calc R . .
C48 C 0.56942(16) 0.63678(17) 0.38620(9) 0.0427(6) Uani 1 1 d . . .
H48A H 0.5653 0.6706 0.4133 0.051 Uiso 1 1 calc R . .
C49 C 0.53768(16) 0.55441(18) 0.38185(9) 0.0433(6) Uani 1 1 d . . .
H49A H 0.5122 0.5308 0.4058 0.052 Uiso 1 1 calc R . .
C50 C 0.54384(14) 0.50697(16) 0.34178(8) 0.0375(5) Uani 1 1 d . . .
H50A H 0.5223 0.4502 0.3382 0.045 Uiso 1 1 calc R . .
C51 C 0.58126(13) 0.54161(14) 0.30685(8) 0.0308(5) Uani 1 1 d . . .
H51A H 0.5839 0.5076 0.2796 0.037 Uiso 1 1 calc R . .
C52 C 0.59337(13) 0.64743(12) 0.21415(7) 0.0247(4) Uani 1 1 d . . .
C53 C 0.50446(13) 0.64531(14) 0.20799(8) 0.0310(5) Uani 1 1 d . . .
H53A H 0.4815 0.6554 0.2353 0.037 Uiso 1 1 calc R . .
C54 C 0.44845(14) 0.62916(15) 0.16397(8) 0.0351(5) Uani 1 1 d . . .
H54A H 0.3888 0.6279 0.1619 0.042 Uiso 1 1 calc R . .
C55 C 0.47887(15) 0.61489(14) 0.12309(8) 0.0344(5) Uani 1 1 d . . .
H55A H 0.4408 0.6034 0.0929 0.041 Uiso 1 1 calc R . .
C56 C 0.56578(15) 0.61776(15) 0.12726(8) 0.0346(5) Uani 1 1 d . . .
H56A H 0.5880 0.6085 0.0996 0.041 Uiso 1 1 calc R . .
C57 C 0.62126(14) 0.63406(14) 0.17163(7) 0.0297(4) Uani 1 1 d . . .
H57A H 0.6808 0.6362 0.1732 0.036 Uiso 1 1 calc R . .
C58 C 0.75048(13) 0.61889(13) 0.26599(7) 0.0271(4) Uani 1 1 d . . .
C59 C 0.77132(14) 0.53365(14) 0.27833(7) 0.0306(5) Uani 1 1 d . . .
H59A H 0.7347 0.5013 0.2933 0.037 Uiso 1 1 calc R . .
C60 C 0.84398(15) 0.49425(15) 0.26939(8) 0.0370(5) Uani 1 1 d . . .
H60A H 0.8557 0.4361 0.2781 0.044 Uiso 1 1 calc R . .
C61 C 0.89872(14) 0.53963(16) 0.24802(8) 0.0376(5) Uani 1 1 d . . .
H61A H 0.9473 0.5125 0.2412 0.045 Uiso 1 1 calc R . .
C62 C 0.88239(14) 0.62469(16) 0.23664(8) 0.0363(5) Uani 1 1 d . . .
H62A H 0.9204 0.6570 0.2227 0.044 Uiso 1 1 calc R . .
C63 C 0.80980(13) 0.66271(14) 0.24576(8) 0.0322(5) Uani 1 1 d . . .
H63A H 0.7998 0.7214 0.2379 0.039 Uiso 1 1 calc R . .
C64 C 0.67361(13) 0.76795(13) 0.27674(7) 0.0264(4) Uani 1 1 d . . .
C65 C 0.74105(15) 0.79842(14) 0.31333(8) 0.0351(5) Uani 1 1 d . . .
H65A H 0.7812 0.7584 0.3305 0.042 Uiso 1 1 calc R . .
C66 C 0.75204(17) 0.88422(15) 0.32562(9) 0.0409(6) Uani 1 1 d . . .
H66A H 0.7987 0.9017 0.3508 0.049 Uiso 1 1 calc R . .
C67 C 0.69509(16) 0.94413(15) 0.30120(9) 0.0400(6) Uani 1 1 d . . .
H67A H 0.7018 1.0029 0.3096 0.048 Uiso 1 1 calc R . .
C68 C 0.62857(15) 0.91747(14) 0.26455(9) 0.0368(5) Uani 1 1 d . . .
H68A H 0.5891 0.9581 0.2474 0.044 Uiso 1 1 calc R . .
C69 C 0.61877(14) 0.83080(13) 0.25240(8) 0.0299(4) Uani 1 1 d . . .
H69A H 0.5729 0.8141 0.2265 0.036 Uiso 1 1 calc R . .
C70 C 0.18655(19) 0.72923(19) 0.16994(10) 0.0520(7) Uani 1 1 d . . .
C71 C 0.33679(15) 0.83966(16) 0.84430(11) 0.0442(6) Uani 1 1 d . . .
C72 C 0.34523(18) 0.88632(18) 0.80197(11) 0.0524(7) Uani 1 1 d . . .
H72C H 0.3485 0.9477 0.8091 0.079 Uiso 1 1 calc R . .
H72B H 0.2956 0.8749 0.7754 0.079 Uiso 1 1 calc R . .
H72A H 0.3973 0.8680 0.7926 0.079 Uiso 1 1 calc R . .
B1 B 0.65884(15) 0.66493(14) 0.26732(8) 0.0248(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
As As 0.0499 2.0058 '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
O2 As1 O3 113.26(7) . . ?
O2 As1 C44 108.34(10) . . ?
O3 As1 C44 107.56(10) . . ?
O2 As1 C45 109.49(11) . . ?
O3 As1 C45 108.73(11) . . ?
C44 As1 C45 109.38(14) . . ?
O2 Fe1 O1 105.77(6) . . ?
O2 Fe1 N3 106.36(7) . . ?
O1 Fe1 N3 105.20(6) . . ?
O2 Fe1 N5 99.73(7) . . ?
O1 Fe1 N5 126.46(6) . . ?
N3 Fe1 N5 111.55(7) . . ?
O2 Fe1 N1 174.02(6) . . ?
O1 Fe1 N1 78.74(6) . . ?
N3 Fe1 N1 75.76(6) . . ?
N5 Fe1 N1 74.33(6) . . ?
O3 Fe2 O1 107.92(6) . . ?
O3 Fe2 N9 104.24(6) . . ?
O1 Fe2 N9 109.10(6) . . ?
O3 Fe2 N7 98.92(6) . . ?
O1 Fe2 N7 122.64(6) . . ?
N9 Fe2 N7 111.92(6) . . ?
O3 Fe2 N2 172.45(6) . . ?
O1 Fe2 N2 79.32(5) . . ?
N9 Fe2 N2 74.68(6) . . ?
N7 Fe2 N2 74.91(6) . . ?
O6 S1 O4 114.84(16) . . ?
O6 S1 O5 115.02(14) . . ?
O4 S1 O5 114.95(14) . . ?
O6 S1 C70 103.00(12) . . ?
O4 S1 C70 104.01(14) . . ?
O5 S1 C70 102.63(14) . . ?
C1 O1 Fe2 113.34(11) . . ?
C1 O1 Fe1 116.13(11) . . ?
Fe2 O1 Fe1 123.27(6) . . ?
As1 O2 Fe1 127.24(8) . . ?
As1 O3 Fe2 128.15(8) . . ?
C4 N1 C14 111.41(16) . . ?
C4 N1 C2 112.35(16) . . ?
C14 N1 C2 113.29(16) . . ?
C4 N1 Fe1 106.85(12) . . ?
C14 N1 Fe1 108.44(12) . . ?
C2 N1 Fe1 103.96(11) . . ?
C24 N2 C34 112.19(15) . . ?
C24 N2 C3 112.35(15) . . ?
C34 N2 C3 112.21(16) . . ?
C24 N2 Fe2 108.33(11) . . ?
C34 N2 Fe2 109.24(11) . . ?
C3 N2 Fe2 101.92(11) . . ?
C5 N3 C6 105.35(18) . . ?
C5 N3 Fe1 116.41(14) . . ?
C6 N3 Fe1 137.87(15) . . ?
C5 N4 C11 106.76(18) . . ?
C5 N4 C12 125.5(2) . . ?
C11 N4 C12 127.8(2) . . ?
C15 N5 C16 105.02(17) . . ?
C15 N5 Fe1 114.95(13) . . ?
C16 N5 Fe1 137.65(14) . . ?
C15 N6 C21 107.01(17) . . ?
C15 N6 C22 126.05(18) . . ?
C21 N6 C22 126.92(18) . . ?
C25 N7 C26 105.43(16) . . ?
C25 N7 Fe2 117.96(13) . . ?
C26 N7 Fe2 136.40(13) . . ?
C25 N8 C31 107.05(16) . . ?
C25 N8 C32 126.91(18) . . ?
C31 N8 C32 125.96(18) . . ?
C35 N9 C36 105.76(16) . . ?
C35 N9 Fe2 120.17(13) . . ?
C36 N9 Fe2 134.07(13) . . ?
C35 N10 C41 106.29(16) . . ?
C35 N10 C42 128.64(18) . . ?
C41 N10 C42 124.94(17) . . ?
O1 C1 C3 109.76(15) . . ?
O1 C1 C2 110.08(16) . . ?
C3 C1 C2 110.92(16) . . ?
O1 C1 H1A 108.7 . . ?
C3 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C2 C1 108.71(16) . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C1 108.79(15) . . ?
N2 C3 H3A 109.9 . . ?
C1 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C5 108.29(16) . . ?
N1 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
N1 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N3 C5 N4 113.26(19) . . ?
N3 C5 C4 121.25(19) . . ?
N4 C5 C4 125.50(19) . . ?
C7 C6 N3 130.1(2) . . ?
C7 C6 C11 121.1(2) . . ?
N3 C6 C11 108.82(19) . . ?
C8 C7 C6 117.0(3) . . ?
C8 C7 H7A 121.5 . . ?
C6 C7 H7A 121.5 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C10 C9 C8 122.6(2) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 H10A 121.8 . . ?
C11 C10 H10A 121.8 . . ?
N4 C11 C10 132.5(2) . . ?
N4 C11 C6 105.81(19) . . ?
C10 C11 C6 121.6(2) . . ?
N4 C12 C13 111.9(2) . . ?
N4 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 108.33(16) . . ?
N1 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N1 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N5 C15 N6 113.13(18) . . ?
N5 C15 C14 122.99(18) . . ?
N6 C15 C14 123.85(18) . . ?
C17 C16 N5 130.8(2) . . ?
C17 C16 C21 120.1(2) . . ?
N5 C16 C21 109.07(18) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 H17A 121.3 . . ?
C16 C17 H17A 121.3 . . ?
C17 C18 C19 121.8(2) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C19 C20 C21 116.5(2) . . ?
C19 C20 H20A 121.7 . . ?
C21 C20 H20A 121.7 . . ?
N6 C21 C20 131.7(2) . . ?
N6 C21 C16 105.77(18) . . ?
C20 C21 C16 122.5(2) . . ?
N6 C22 C23 112.56(18) . . ?
N6 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N6 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 109.53(15) . . ?
N2 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
N2 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N7 C25 N8 112.82(17) . . ?
N7 C25 C24 122.68(17) . . ?
N8 C25 C24 124.43(17) . . ?
C27 C26 N7 130.38(19) . . ?
C27 C26 C31 120.48(19) . . ?
N7 C26 C31 109.11(18) . . ?
C28 C27 C26 117.2(2) . . ?
C28 C27 H27A 121.4 . . ?
C26 C27 H27A 121.4 . . ?
C27 C28 C29 121.7(2) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C28 122.0(2) . . ?
C30 C29 H29A 119.0 . . ?
C28 C29 H29A 119.0 . . ?
C29 C30 C31 116.1(2) . . ?
C29 C30 H30A 121.9 . . ?
C31 C30 H30A 121.9 . . ?
N8 C31 C30 132.0(2) . . ?
N8 C31 C26 105.59(17) . . ?
C30 C31 C26 122.4(2) . . ?
N8 C32 C33 111.74(18) . . ?
N8 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N8 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 108.78(15) . . ?
N2 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
N2 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N9 C35 N10 113.05(17) . . ?
N9 C35 C34 121.65(17) . . ?
N10 C35 C34 125.09(17) . . ?
N9 C36 C37 130.28(18) . . ?
N9 C36 C41 108.71(17) . . ?
C37 C36 C41 121.01(19) . . ?
C38 C37 C36 117.0(2) . . ?
C38 C37 H37A 121.5 . . ?
C36 C37 H37A 121.5 . . ?
C37 C38 C39 121.4(2) . . ?
C37 C38 H38A 119.3 . . ?
C39 C38 H38A 119.3 . . ?
C40 C39 C38 122.2(2) . . ?
C40 C39 H39A 118.9 . . ?
C38 C39 H39A 118.9 . . ?
C39 C40 C41 116.3(2) . . ?
C39 C40 H40A 121.9 . . ?
C41 C40 H40A 121.9 . . ?
C40 C41 N10 131.9(2) . . ?
C40 C41 C36 122.0(2) . . ?
N10 C41 C36 106.15(17) . . ?
N10 C42 C43 112.68(18) . . ?
N10 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
N10 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
As1 C44 H44A 109.5 . . ?
As1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
As1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
As1 C45 H45A 109.5 . . ?
As1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
As1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 114.49(19) . . ?
C47 C46 B1 123.64(19) . . ?
C51 C46 B1 121.85(18) . . ?
C48 C47 C46 123.0(2) . . ?
C48 C47 H47A 118.5 . . ?
C46 C47 H47A 118.5 . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 118.5(2) . . ?
C48 C49 H49A 120.7 . . ?
C50 C49 H49A 120.7 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C46 123.0(2) . . ?
C50 C51 H51A 118.5 . . ?
C46 C51 H51A 118.5 . . ?
C57 C52 C53 114.35(19) . . ?
C57 C52 B1 123.41(18) . . ?
C53 C52 B1 122.24(18) . . ?
C54 C53 C52 123.2(2) . . ?
C54 C53 H53A 118.4 . . ?
C52 C53 H53A 118.4 . . ?
C55 C54 C53 120.4(2) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C56 C55 C54 118.3(2) . . ?
C56 C55 H55A 120.8 . . ?
C54 C55 H55A 120.8 . . ?
C55 C56 C57 120.6(2) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C56 C57 C52 123.0(2) . . ?
C56 C57 H57A 118.5 . . ?
C52 C57 H57A 118.5 . . ?
C59 C58 C63 114.91(19) . . ?
C59 C58 B1 124.97(19) . . ?
C63 C58 B1 119.65(18) . . ?
C60 C59 C58 122.4(2) . . ?
C60 C59 H59A 118.8 . . ?
C58 C59 H59A 118.8 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60A 119.9 . . ?
C59 C60 H60A 119.9 . . ?
C60 C61 C62 119.5(2) . . ?
C60 C61 H61A 120.2 . . ?
C62 C61 H61A 120.2 . . ?
C61 C62 C63 119.4(2) . . ?
C61 C62 H62A 120.3 . . ?
C63 C62 H62A 120.3 . . ?
C62 C63 C58 123.4(2) . . ?
C62 C63 H63A 118.3 . . ?
C58 C63 H63A 118.3 . . ?
C69 C64 C65 114.94(19) . . ?
C69 C64 B1 124.05(19) . . ?
C65 C64 B1 120.85(18) . . ?
C66 C65 C64 123.2(2) . . ?
C66 C65 H65A 118.4 . . ?
C64 C65 H65A 118.4 . . ?
C67 C66 C65 119.9(2) . . ?
C67 C66 H66A 120.1 . . ?
C65 C66 H66A 120.1 . . ?
C68 C67 C66 119.0(2) . . ?
C68 C67 H67A 120.5 . . ?
C66 C67 H67A 120.5 . . ?
C67 C68 C69 120.3(2) . . ?
C67 C68 H68A 119.8 . . ?
C69 C68 H68A 119.8 . . ?
C64 C69 C68 122.6(2) . . ?
C64 C69 H69A 118.7 . . ?
C68 C69 H69A 118.7 . . ?
F2 C70 F3 108.2(3) . . ?
F2 C70 F1 106.4(2) . . ?
F3 C70 F1 107.5(2) . . ?
F2 C70 S1 111.68(18) . . ?
F3 C70 S1 111.08(19) . . ?
F1 C70 S1 111.8(2) . . ?
N11 C71 C72 179.3(3) . . ?
C71 C72 H72C 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
C71 C72 H72A 109.5 . . ?
H72C C72 H72A 109.5 . . ?
H72B C72 H72A 109.5 . . ?
C64 B1 C58 109.59(17) . . ?
C64 B1 C52 110.44(16) . . ?
C58 B1 C52 106.86(16) . . ?
C64 B1 C46 108.69(16) . . ?
C58 B1 C46 112.58(16) . . ?
C52 B1 C46 108.67(16) . . ?
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
As1 O2 1.6740(15) . ?
As1 O3 1.6776(14) . ?
As1 C44 1.899(2) . ?
As1 C45 1.903(3) . ?
Fe1 O2 1.9825(14) . ?
Fe1 O1 2.0145(13) . ?
Fe1 N3 2.1023(18) . ?
Fe1 N5 2.1372(17) . ?
Fe1 N1 2.3366(16) . ?
Fe2 O3 1.9863(14) . ?
Fe2 O1 2.0037(14) . ?
Fe2 N9 2.0759(17) . ?
Fe2 N7 2.1088(17) . ?
Fe2 N2 2.3892(16) . ?
S1 O6 1.421(2) . ?
S1 O4 1.428(2) . ?
S1 O5 1.432(2) . ?
S1 C70 1.817(3) . ?
F1 C70 1.324(3) . ?
F2 C70 1.321(3) . ?
F3 C70 1.321(3) . ?
O1 C1 1.424(2) . ?
N1 C4 1.466(3) . ?
N1 C14 1.475(2) . ?
N1 C2 1.477(3) . ?
N2 C24 1.475(2) . ?
N2 C34 1.475(2) . ?
N2 C3 1.476(2) . ?
N3 C5 1.323(3) . ?
N3 C6 1.395(3) . ?
N4 C5 1.348(3) . ?
N4 C11 1.391(3) . ?
N4 C12 1.475(3) . ?
N5 C15 1.324(3) . ?
N5 C16 1.399(3) . ?
N6 C15 1.352(3) . ?
N6 C21 1.385(3) . ?
N6 C22 1.463(3) . ?
N7 C25 1.324(2) . ?
N7 C26 1.394(3) . ?
N8 C25 1.353(3) . ?
N8 C31 1.389(3) . ?
N8 C32 1.471(3) . ?
N9 C35 1.319(2) . ?
N9 C36 1.391(2) . ?
N10 C35 1.355(3) . ?
N10 C41 1.391(3) . ?
N10 C42 1.478(3) . ?
N11 C71 1.136(4) . ?
C1 C3 1.518(3) . ?
C1 C2 1.519(3) . ?
C1 H1A 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.497(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.394(3) . ?
C6 C11 1.402(3) . ?
C7 C8 1.382(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10A 0.9500 . ?
C12 C13 1.509(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.489(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.396(3) . ?
C16 C21 1.400(3) . ?
C17 C18 1.380(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20A 0.9500 . ?
C22 C23 1.515(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.492(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.394(3) . ?
C26 C31 1.401(3) . ?
C27 C28 1.379(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.402(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.395(3) . ?
C30 H30A 0.9500 . ?
C32 C33 1.507(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.495(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C37 1.394(3) . ?
C36 C41 1.398(3) . ?
C37 C38 1.381(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.382(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40A 0.9500 . ?
C42 C43 1.506(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.403(3) . ?
C46 C51 1.409(3) . ?
C46 B1 1.659(3) . ?
C47 C48 1.395(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.381(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.384(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.388(3) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.402(3) . ?
C52 C53 1.403(3) . ?
C52 B1 1.654(3) . ?
C53 C54 1.386(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.383(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.378(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.390(3) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C59 1.399(3) . ?
C58 C63 1.404(3) . ?
C58 B1 1.651(3) . ?
C59 C60 1.398(3) . ?
C59 H59A 0.9500 . ?
C60 C61 1.379(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.380(3) . ?
C61 H61A 0.9500 . ?
C62 C63 1.390(3) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.393(3) . ?
C64 C65 1.402(3) . ?
C64 B1 1.641(3) . ?
C65 C66 1.387(3) . ?
C65 H65A 0.9500 . ?
C66 C67 1.381(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.375(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.399(3) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C71 C72 1.442(4) . ?
C72 H72C 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72A 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Fe2 O1 C1 -158.96(12) . . . . ?
N9 Fe2 O1 C1 88.37(13) . . . . ?
N7 Fe2 O1 C1 -45.34(14) . . . . ?
N2 Fe2 O1 C1 18.84(12) . . . . ?
O3 Fe2 O1 Fe1 -10.01(10) . . . . ?
N9 Fe2 O1 Fe1 -122.69(8) . . . . ?
N7 Fe2 O1 Fe1 103.61(9) . . . . ?
N2 Fe2 O1 Fe1 167.79(9) . . . . ?
O2 Fe1 O1 C1 164.09(12) . . . . ?
N3 Fe1 O1 C1 -83.58(13) . . . . ?
N5 Fe1 O1 C1 48.81(15) . . . . ?
N1 Fe1 O1 C1 -11.88(12) . . . . ?
O2 Fe1 O1 Fe2 15.93(10) . . . . ?
N3 Fe1 O1 Fe2 128.26(8) . . . . ?
N5 Fe1 O1 Fe2 -99.35(9) . . . . ?
N1 Fe1 O1 Fe2 -160.04(9) . . . . ?
O3 As1 O2 Fe1 45.76(13) . . . . ?
C44 As1 O2 Fe1 165.01(13) . . . . ?
C45 As1 O2 Fe1 -75.77(15) . . . . ?
O1 Fe1 O2 As1 -35.61(12) . . . . ?
N3 Fe1 O2 As1 -147.13(10) . . . . ?
N5 Fe1 O2 As1 96.84(11) . . . . ?
N1 Fe1 O2 As1 102.9(6) . . . . ?
O2 As1 O3 Fe2 -36.15(13) . . . . ?
C44 As1 O3 Fe2 -155.84(13) . . . . ?
C45 As1 O3 Fe2 85.81(15) . . . . ?
O1 Fe2 O3 As1 19.83(12) . . . . ?
N9 Fe2 O3 As1 135.73(10) . . . . ?
N7 Fe2 O3 As1 -108.83(11) . . . . ?
N2 Fe2 O3 As1 -143.5(4) . . . . ?
O2 Fe1 N1 C4 84.8(6) . . . . ?
O1 Fe1 N1 C4 -135.72(13) . . . . ?
N3 Fe1 N1 C4 -26.67(13) . . . . ?
N5 Fe1 N1 C4 91.03(13) . . . . ?
O2 Fe1 N1 C14 -35.4(6) . . . . ?
O1 Fe1 N1 C14 104.08(13) . . . . ?
N3 Fe1 N1 C14 -146.87(14) . . . . ?
N5 Fe1 N1 C14 -29.17(12) . . . . ?
O2 Fe1 N1 C2 -156.2(5) . . . . ?
O1 Fe1 N1 C2 -16.73(12) . . . . ?
N3 Fe1 N1 C2 92.32(12) . . . . ?
N5 Fe1 N1 C2 -149.98(13) . . . . ?
O3 Fe2 N2 C24 57.3(5) . . . . ?
O1 Fe2 N2 C24 -106.60(12) . . . . ?
N9 Fe2 N2 C24 140.01(13) . . . . ?
N7 Fe2 N2 C24 21.67(12) . . . . ?
O3 Fe2 N2 C34 -65.2(5) . . . . ?
O1 Fe2 N2 C34 130.91(13) . . . . ?
N9 Fe2 N2 C34 17.52(13) . . . . ?
N7 Fe2 N2 C34 -100.82(13) . . . . ?
O3 Fe2 N2 C3 175.9(4) . . . . ?
O1 Fe2 N2 C3 12.04(11) . . . . ?
N9 Fe2 N2 C3 -101.34(12) . . . . ?
N7 Fe2 N2 C3 140.32(12) . . . . ?
O2 Fe1 N3 C5 -161.90(15) . . . . ?
O1 Fe1 N3 C5 86.19(15) . . . . ?
N5 Fe1 N3 C5 -54.12(16) . . . . ?
N1 Fe1 N3 C5 12.31(15) . . . . ?
O2 Fe1 N3 C6 26.2(2) . . . . ?
O1 Fe1 N3 C6 -85.7(2) . . . . ?
N5 Fe1 N3 C6 134.0(2) . . . . ?
N1 Fe1 N3 C6 -159.6(2) . . . . ?
O2 Fe1 N5 C15 -158.10(15) . . . . ?
O1 Fe1 N5 C15 -40.10(17) . . . . ?
N3 Fe1 N5 C15 89.88(15) . . . . ?
N1 Fe1 N5 C15 22.56(14) . . . . ?
O2 Fe1 N5 C16 1.1(2) . . . . ?
O1 Fe1 N5 C16 119.1(2) . . . . ?
N3 Fe1 N5 C16 -111.0(2) . . . . ?
N1 Fe1 N5 C16 -178.3(2) . . . . ?
O3 Fe2 N7 C25 171.47(14) . . . . ?
O1 Fe2 N7 C25 53.41(16) . . . . ?
N9 Fe2 N7 C25 -79.17(15) . . . . ?
N2 Fe2 N7 C25 -12.97(13) . . . . ?
O3 Fe2 N7 C26 -2.4(2) . . . . ?
O1 Fe2 N7 C26 -120.45(18) . . . . ?
N9 Fe2 N7 C26 106.97(19) . . . . ?
N2 Fe2 N7 C26 173.2(2) . . . . ?
O3 Fe2 N9 C35 165.89(15) . . . . ?
O1 Fe2 N9 C35 -79.03(16) . . . . ?
N7 Fe2 N9 C35 59.96(17) . . . . ?
N2 Fe2 N9 C35 -6.38(15) . . . . ?
O3 Fe2 N9 C36 -14.5(2) . . . . ?
O1 Fe2 N9 C36 100.61(18) . . . . ?
N7 Fe2 N9 C36 -120.40(18) . . . . ?
N2 Fe2 N9 C36 173.25(19) . . . . ?
Fe2 O1 C1 C3 -47.65(18) . . . . ?
Fe1 O1 C1 C3 161.07(12) . . . . ?
Fe2 O1 C1 C2 -170.00(12) . . . . ?
Fe1 O1 C1 C2 38.71(19) . . . . ?
C4 N1 C2 C1 155.30(16) . . . . ?
C14 N1 C2 C1 -77.4(2) . . . . ?
Fe1 N1 C2 C1 40.15(17) . . . . ?
O1 C1 C2 N1 -53.5(2) . . . . ?
C3 C1 C2 N1 -175.17(16) . . . . ?
C24 N2 C3 C1 77.39(19) . . . . ?
C34 N2 C3 C1 -155.09(15) . . . . ?
Fe2 N2 C3 C1 -38.36(16) . . . . ?
O1 C1 C3 N2 59.1(2) . . . . ?
C2 C1 C3 N2 -179.09(15) . . . . ?
C14 N1 C4 C5 153.36(17) . . . . ?
C2 N1 C4 C5 -78.3(2) . . . . ?
Fe1 N1 C4 C5 35.09(19) . . . . ?
C6 N3 C5 N4 -0.4(2) . . . . ?
Fe1 N3 C5 N4 -174.77(14) . . . . ?
C6 N3 C5 C4 179.31(19) . . . . ?
Fe1 N3 C5 C4 4.9(3) . . . . ?
C11 N4 C5 N3 0.3(2) . . . . ?
C12 N4 C5 N3 -179.6(2) . . . . ?
C11 N4 C5 C4 -179.4(2) . . . . ?
C12 N4 C5 C4 0.7(4) . . . . ?
N1 C4 C5 N3 -29.4(3) . . . . ?
N1 C4 C5 N4 150.2(2) . . . . ?
C5 N3 C6 C7 -177.9(2) . . . . ?
Fe1 N3 C6 C7 -5.5(4) . . . . ?
C5 N3 C6 C11 0.4(2) . . . . ?
Fe1 N3 C6 C11 172.85(16) . . . . ?
N3 C6 C7 C8 176.9(2) . . . . ?
C11 C6 C7 C8 -1.3(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C5 N4 C11 C10 177.4(3) . . . . ?
C12 N4 C11 C10 -2.7(4) . . . . ?
C5 N4 C11 C6 0.0(2) . . . . ?
C12 N4 C11 C6 179.9(2) . . . . ?
C9 C10 C11 N4 -176.6(2) . . . . ?
C9 C10 C11 C6 0.5(4) . . . . ?
C7 C6 C11 N4 178.3(2) . . . . ?
N3 C6 C11 N4 -0.2(2) . . . . ?
C7 C6 C11 C10 0.5(3) . . . . ?
N3 C6 C11 C10 -178.0(2) . . . . ?
C5 N4 C12 C13 65.5(3) . . . . ?
C11 N4 C12 C13 -114.4(3) . . . . ?
C4 N1 C14 C15 -86.8(2) . . . . ?
C2 N1 C14 C15 145.32(17) . . . . ?
Fe1 N1 C14 C15 30.47(18) . . . . ?
C16 N5 C15 N6 -0.1(2) . . . . ?
Fe1 N5 C15 N6 165.50(13) . . . . ?
C16 N5 C15 C14 -178.54(19) . . . . ?
Fe1 N5 C15 C14 -12.9(3) . . . . ?
C21 N6 C15 N5 -0.1(2) . . . . ?
C22 N6 C15 N5 178.47(18) . . . . ?
C21 N6 C15 C14 178.32(19) . . . . ?
C22 N6 C15 C14 -3.2(3) . . . . ?
N1 C14 C15 N5 -14.1(3) . . . . ?
N1 C14 C15 N6 167.69(18) . . . . ?
C15 N5 C16 C17 -178.1(2) . . . . ?
Fe1 N5 C16 C17 21.4(4) . . . . ?
C15 N5 C16 C21 0.3(2) . . . . ?
Fe1 N5 C16 C21 -160.20(16) . . . . ?
N5 C16 C17 C18 179.3(2) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C15 N6 C21 C20 179.1(2) . . . . ?
C22 N6 C21 C20 0.5(4) . . . . ?
C15 N6 C21 C16 0.2(2) . . . . ?
C22 N6 C21 C16 -178.27(19) . . . . ?
C19 C20 C21 N6 -178.6(2) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C17 C16 C21 N6 178.3(2) . . . . ?
N5 C16 C21 N6 -0.3(2) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
N5 C16 C21 C20 -179.3(2) . . . . ?
C15 N6 C22 C23 78.8(3) . . . . ?
C21 N6 C22 C23 -102.9(2) . . . . ?
C34 N2 C24 C25 94.52(19) . . . . ?
C3 N2 C24 C25 -137.95(16) . . . . ?
Fe2 N2 C24 C25 -26.15(18) . . . . ?
C26 N7 C25 N8 0.1(2) . . . . ?
Fe2 N7 C25 N8 -175.47(12) . . . . ?
C26 N7 C25 C24 177.36(18) . . . . ?
Fe2 N7 C25 C24 1.8(2) . . . . ?
C31 N8 C25 N7 -0.1(2) . . . . ?
C32 N8 C25 N7 -177.12(18) . . . . ?
C31 N8 C25 C24 -177.29(18) . . . . ?
C32 N8 C25 C24 5.7(3) . . . . ?
N2 C24 C25 N7 18.7(3) . . . . ?
N2 C24 C25 N8 -164.43(17) . . . . ?
C25 N7 C26 C27 178.1(2) . . . . ?
Fe2 N7 C26 C27 -7.5(3) . . . . ?
C25 N7 C26 C31 -0.1(2) . . . . ?
Fe2 N7 C26 C31 174.27(14) . . . . ?
N7 C26 C27 C28 -177.8(2) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C25 N8 C31 C30 -179.4(2) . . . . ?
C32 N8 C31 C30 -2.3(4) . . . . ?
C25 N8 C31 C26 0.1(2) . . . . ?
C32 N8 C31 C26 177.08(18) . . . . ?
C29 C30 C31 N8 178.1(2) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C27 C26 C31 N8 -178.36(18) . . . . ?
N7 C26 C31 N8 0.0(2) . . . . ?
C27 C26 C31 C30 1.1(3) . . . . ?
N7 C26 C31 C30 179.52(19) . . . . ?
C25 N8 C32 C33 90.4(3) . . . . ?
C31 N8 C32 C33 -86.1(2) . . . . ?
C24 N2 C34 C35 -144.53(16) . . . . ?
C3 N2 C34 C35 87.87(19) . . . . ?
Fe2 N2 C34 C35 -24.39(19) . . . . ?
C36 N9 C35 N10 -1.4(2) . . . . ?
Fe2 N9 C35 N10 178.31(13) . . . . ?
C36 N9 C35 C34 173.62(18) . . . . ?
Fe2 N9 C35 C34 -6.7(3) . . . . ?
C41 N10 C35 N9 2.2(2) . . . . ?
C42 N10 C35 N9 -173.7(2) . . . . ?
C41 N10 C35 C34 -172.63(19) . . . . ?
C42 N10 C35 C34 11.4(3) . . . . ?
N2 C34 C35 N9 22.4(3) . . . . ?
N2 C34 C35 N10 -163.16(19) . . . . ?
C35 N9 C36 C37 179.8(2) . . . . ?
Fe2 N9 C36 C37 0.1(3) . . . . ?
C35 N9 C36 C41 0.1(2) . . . . ?
Fe2 N9 C36 C41 -179.61(15) . . . . ?
N9 C36 C37 C38 177.2(2) . . . . ?
C41 C36 C37 C38 -3.1(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C38 C39 C40 C41 -2.3(4) . . . . ?
C39 C40 C41 N10 -178.4(2) . . . . ?
C39 C40 C41 C36 0.1(3) . . . . ?
C35 N10 C41 C40 176.6(2) . . . . ?
C42 N10 C41 C40 -7.3(4) . . . . ?
C35 N10 C41 C36 -2.0(2) . . . . ?
C42 N10 C41 C36 174.10(19) . . . . ?
N9 C36 C41 C40 -177.6(2) . . . . ?
C37 C36 C41 C40 2.7(3) . . . . ?
N9 C36 C41 N10 1.2(2) . . . . ?
C37 C36 C41 N10 -178.50(19) . . . . ?
C35 N10 C42 C43 -105.1(3) . . . . ?
C41 N10 C42 C43 79.7(3) . . . . ?
C51 C46 C47 C48 0.4(3) . . . . ?
B1 C46 C47 C48 178.7(2) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C50 -0.6(4) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
C49 C50 C51 C46 0.7(3) . . . . ?
C47 C46 C51 C50 -0.9(3) . . . . ?
B1 C46 C51 C50 -179.30(19) . . . . ?
C57 C52 C53 C54 1.6(3) . . . . ?
B1 C52 C53 C54 -178.7(2) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C55 C56 C57 0.4(3) . . . . ?
C55 C56 C57 C52 0.7(3) . . . . ?
C53 C52 C57 C56 -1.6(3) . . . . ?
B1 C52 C57 C56 178.7(2) . . . . ?
C63 C58 C59 C60 -2.4(3) . . . . ?
B1 C58 C59 C60 169.68(19) . . . . ?
C58 C59 C60 C61 0.5(3) . . . . ?
C59 C60 C61 C62 1.6(3) . . . . ?
C60 C61 C62 C63 -1.7(3) . . . . ?
C61 C62 C63 C58 -0.4(3) . . . . ?
C59 C58 C63 C62 2.4(3) . . . . ?
B1 C58 C63 C62 -170.16(19) . . . . ?
C69 C64 C65 C66 1.5(3) . . . . ?
B1 C64 C65 C66 -174.2(2) . . . . ?
C64 C65 C66 C67 -0.3(4) . . . . ?
C65 C66 C67 C68 -0.7(4) . . . . ?
C66 C67 C68 C69 0.2(3) . . . . ?
C65 C64 C69 C68 -2.0(3) . . . . ?
B1 C64 C69 C68 173.56(19) . . . . ?
C67 C68 C69 C64 1.2(3) . . . . ?
O6 S1 C70 F2 58.3(2) . . . . ?
O4 S1 C70 F2 178.4(2) . . . . ?
O5 S1 C70 F2 -61.5(2) . . . . ?
O6 S1 C70 F3 179.2(3) . . . . ?
O4 S1 C70 F3 -60.7(3) . . . . ?
O5 S1 C70 F3 59.4(3) . . . . ?
O6 S1 C70 F1 -60.8(2) . . . . ?
O4 S1 C70 F1 59.4(2) . . . . ?
O5 S1 C70 F1 179.4(2) . . . . ?
C69 C64 B1 C58 137.5(2) . . . . ?
C65 C64 B1 C58 -47.2(3) . . . . ?
C69 C64 B1 C52 20.0(3) . . . . ?
C65 C64 B1 C52 -164.69(19) . . . . ?
C69 C64 B1 C46 -99.1(2) . . . . ?
C65 C64 B1 C46 76.2(2) . . . . ?
C59 C58 B1 C64 152.47(19) . . . . ?
C63 C58 B1 C64 -35.8(2) . . . . ?
C59 C58 B1 C52 -87.8(2) . . . . ?
C63 C58 B1 C52 83.9(2) . . . . ?
C59 C58 B1 C46 31.4(3) . . . . ?
C63 C58 B1 C46 -156.87(18) . . . . ?
C57 C52 B1 C64 92.3(2) . . . . ?
C53 C52 B1 C64 -87.3(2) . . . . ?
C57 C52 B1 C58 -26.8(3) . . . . ?
C53 C52 B1 C58 153.59(19) . . . . ?
C57 C52 B1 C46 -148.53(19) . . . . ?
C53 C52 B1 C46 31.9(2) . . . . ?
C47 C46 B1 C64 -9.8(3) . . . . ?
C51 C46 B1 C64 168.40(18) . . . . ?
C47 C46 B1 C58 111.8(2) . . . . ?
C51 C46 B1 C58 -70.0(2) . . . . ?
C47 C46 B1 C52 -130.1(2) . . . . ?
C51 C46 B1 C52 48.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127010
