#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/98/2219863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219863
loop_
_publ_author_name
'Xu, Nan'
'Powell, Douglas R.'
'Richter-Addo, George B.'
_publ_section_title
(2,3,7,8,12,13,17,18-Octaethylporphinato)(trifluoromethanesulfonato)iron(III)
_journal_coeditor_code           HB2808
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1366
_journal_paper_doi               10.1107/S1600536808031504
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C F3 O3 S) (C36 H44 N4)]'
_chemical_formula_moiety         'C37 H44 F3 Fe N4 O3 S'
_chemical_formula_sum            'C37 H44 F3 Fe N4 O3 S'
_chemical_formula_weight         737.67
_chemical_name_systematic
;
(2,3,7,8,12,13,17,18-Octaethylporphinato)(trifluoromethanesulfonato)iron(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.324(5)
_cell_angle_beta                 115.007(5)
_cell_angle_gamma                111.721(6)
_cell_formula_units_Z            2
_cell_length_a                   12.2180(14)
_cell_length_b                   12.7994(15)
_cell_length_c                   13.8028(16)
_cell_measurement_reflns_used    7756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.33
_cell_volume                     1723.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17956
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.651
_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     452
_refine_ls_number_reflns         6731
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.058P)²+1.5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6207
_reflns_number_total             6731
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2808.cif
_cod_data_source_block           I
_cod_database_code               2219863
_cod_database_fobs_code          2219863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.41603(3) 0.34987(2) 0.31778(2) 0.01775(10) Uani d . 1 . .
N N1 0.44180(17) 0.27844(15) 0.44231(13) 0.0200(3) Uani d . 1 . .
N N2 0.59488(17) 0.49255(14) 0.42231(13) 0.0204(3) Uani d . 1 . .
N N3 0.37474(16) 0.43983(14) 0.20913(13) 0.0189(3) Uani d . 1 . .
N N4 0.22023(16) 0.22759(14) 0.23117(13) 0.0192(3) Uani d . 1 . .
C C1 0.3569(2) 0.16671(18) 0.43492(16) 0.0205(4) Uani d . 1 . .
C C2 0.4213(2) 0.13718(19) 0.53472(17) 0.0224(4) Uani d . 1 . .
C C3 0.5444(2) 0.23325(19) 0.60530(16) 0.0226(4) Uani d . 1 . .
C C4 0.5575(2) 0.32002(18) 0.54697(16) 0.0214(4) Uani d . 1 . .
C C5 0.6719(2) 0.42714(19) 0.58778(16) 0.0229(4) Uani d . 1 . .
H H5 0.7433 0.4485 0.6626 0.028 Uiso calc R 1 . .
C C6 0.6912(2) 0.50594(18) 0.52876(16) 0.0223(4) Uani d . 1 . .
C C7 0.8168(2) 0.61118(18) 0.56848(17) 0.0259(4) Uani d . 1 . .
C C8 0.7974(2) 0.66287(18) 0.48569(18) 0.0268(4) Uani d . 1 . .
C C9 0.6592(2) 0.58940(17) 0.39561(17) 0.0223(4) Uani d . 1 . .
C C10 0.5988(2) 0.61321(17) 0.29676(17) 0.0223(4) Uani d . 1 . .
H H10 0.6531 0.6825 0.2876 0.027 Uiso calc R 1 . .
C C11 0.4660(2) 0.54473(17) 0.21018(16) 0.0193(4) Uani d . 1 . .
C C12 0.4026(2) 0.57402(18) 0.11033(17) 0.0219(4) Uani d . 1 . .
C C13 0.2715(2) 0.4872(2) 0.04836(18) 0.0270(4) Uani d DU 1 B .
C C14 0.2548(2) 0.40375(18) 0.10955(17) 0.0224(4) Uani d . 1 . .
C C15 0.1357(2) 0.30184(19) 0.07331(17) 0.0239(4) Uani d . 1 . .
H H15 0.0588 0.2873 0.0041 0.029 Uiso calc R 1 . .
C C16 0.1192(2) 0.21942(18) 0.12914(16) 0.0203(4) Uani d . 1 . .
C C17 -0.0046(2) 0.11087(18) 0.08721(16) 0.0202(4) Uani d . 1 . .
C C18 0.0227(2) 0.05058(17) 0.16272(16) 0.0205(4) Uani d . 1 . .
C C19 0.1613(2) 0.12371(17) 0.25172(16) 0.0197(4) Uani d . 1 . .
C C20 0.2268(2) 0.09456(18) 0.34568(17) 0.0210(4) Uani d . 1 . .
H H20 0.1784 0.0187 0.3491 0.025 Uiso calc R 1 . .
C C21 0.3620(2) 0.02166(19) 0.55482(18) 0.0261(4) Uani d . 1 . .
H H21A 0.4372 0.0066 0.6046 0.031 Uiso calc R 1 . .
H H21B 0.3057 -0.0431 0.4820 0.031 Uiso calc R 1 . .
C C22 0.2749(2) 0.0183(2) 0.6080(2) 0.0328(5) Uani d . 1 . .
H H22A 0.3298 0.0818 0.6804 0.049 Uiso d R 1 . .
H H22B 0.2410 -0.0585 0.6201 0.049 Uiso d R 1 . .
H H22C 0.1977 0.0295 0.5578 0.049 Uiso d R 1 . .
C C23 0.6511(2) 0.2489(2) 0.72072(17) 0.0266(4) Uani d . 1 . .
H H23A 0.6057 0.2023 0.7574 0.032 Uiso calc R 1 A 1
H H23B 0.6997 0.3335 0.7666 0.032 Uiso calc R 1 A 1
C C24 0.7551(2) 0.2103(2) 0.71934(19) 0.0307(5) Uani d . 1 . .
H H24A 0.7098 0.1243 0.6834 0.046 Uiso d R 1 . .
H H24B 0.8276 0.2312 0.7968 0.046 Uiso d R 1 . .
H H24C 0.7945 0.2506 0.6770 0.046 Uiso d R 1 . .
C C25 0.9460(2) 0.6459(2) 0.67638(19) 0.0323(5) Uani d . 1 . .
H H25A 0.9242 0.6299 0.7363 0.039 Uiso calc R 1 . .
H H25B 1.0062 0.7320 0.6999 0.039 Uiso calc R 1 . .
C C26 1.0208(2) 0.5775(2) 0.6629(2) 0.0402(6) Uani d . 1 . .
H H26A 0.9593 0.4921 0.6345 0.060 Uiso d R 1 . .
H H26B 1.1001 0.5968 0.7360 0.060 Uiso d R 1 . .
H H26C 1.0510 0.5996 0.6093 0.060 Uiso d R 1 . .
C C27 0.8991(2) 0.7701(2) 0.4815(2) 0.0386(6) Uani d . 1 . .
H H27A 0.9722 0.8206 0.5594 0.046 Uiso calc R 1 . .
H H27B 0.8536 0.8166 0.4463 0.046 Uiso calc R 1 . .
C C28 0.9625(3) 0.7402(3) 0.4163(3) 0.0550(8) Uani d . 1 . .
H H28A 1.0171 0.7027 0.4557 0.083 Uiso d R 1 . .
H H28B 1.0210 0.8130 0.4102 0.083 Uiso d R 1 . .
H H28C 0.8904 0.6856 0.3407 0.083 Uiso d R 1 . .
C C29 0.4719(2) 0.68032(18) 0.08217(18) 0.0238(4) Uani d . 1 . .
H H29A 0.5382 0.7480 0.1525 0.029 Uiso calc R 1 . .
H H29B 0.4030 0.7021 0.0330 0.029 Uiso calc R 1 . .
C C30 0.5464(2) 0.6586(2) 0.0229(2) 0.0305(5) Uani d . 1 . .
H H30A 0.6139 0.6360 0.0707 0.046 Uiso d R 1 . .
H H30B 0.5923 0.7313 0.0090 0.046 Uiso d R 1 . .
H H30C 0.4805 0.5948 -0.0491 0.046 Uiso d R 1 . .
C C31 0.1635(2) 0.4765(2) -0.06200(19) 0.0410(6) Uani d DU 1 . .
H H31A 0.0760 0.4415 -0.0626 0.049 Uiso calc PR 0.502(6) B 1
H H31B 0.1824 0.5577 -0.0657 0.049 Uiso calc PR 0.502(6) B 1
H H31C 0.1218 0.3954 -0.1133 0.049 Uiso d PR 0.498(6) B 2
H H31D 0.2079 0.5320 -0.0939 0.049 Uiso d PR 0.498(6) B 2
C C32 0.1439(5) 0.4092(4) -0.1630(3) 0.0315(12) Uani d PDU 0.502(6) B 1
H H32A 0.2232 0.4498 -0.1715 0.047 Uiso d PR 0.502(6) B 1
H H32B 0.0621 0.4013 -0.2279 0.047 Uiso d PR 0.502(6) B 1
H H32C 0.1330 0.3303 -0.1588 0.047 Uiso d PR 0.502(6) B 1
C C32' 0.0532(4) 0.4962(4) -0.0675(4) 0.0309(12) Uani d PDU 0.498(6) B 2
H H32D -0.0091 0.4857 -0.1457 0.046 Uiso d PR 0.498(6) B 2
H H32E 0.0893 0.5770 -0.0203 0.046 Uiso d PR 0.498(6) B 2
H H32F 0.0040 0.4393 -0.0403 0.046 Uiso d PR 0.498(6) B 2
C C33 -0.1365(2) 0.07843(18) -0.01692(17) 0.0218(4) Uani d . 1 . .
H H33A -0.1968 -0.0077 -0.0408 0.026 Uiso calc R 1 . .
H H33B -0.1182 0.0952 -0.0784 0.026 Uiso calc R 1 . .
C C34 -0.2093(2) 0.1466(2) 0.00162(19) 0.0288(5) Uani d . 1 . .
H H34A -0.2287 0.1295 0.0617 0.043 Uiso d R 1 . .
H H34B -0.2949 0.1223 -0.0682 0.043 Uiso d R 1 . .
H H34C -0.1510 0.2319 0.0233 0.043 Uiso d R 1 . .
C C35 -0.0705(2) -0.06856(18) 0.15773(18) 0.0238(4) Uani d . 1 . .
H H35A -0.0177 -0.1122 0.1854 0.029 Uiso calc R 1 . .
H H35B -0.1420 -0.1144 0.0782 0.029 Uiso calc R 1 . .
C C36 -0.1385(2) -0.0610(2) 0.2272(2) 0.0322(5) Uani d . 1 . .
H H36A -0.0684 -0.0145 0.3058 0.048 Uiso d R 1 . .
H H36B -0.1947 -0.1411 0.2233 0.048 Uiso d R 1 . .
H H36C -0.1960 -0.0227 0.1971 0.048 Uiso d R 1 . .
S S1A 0.53812(5) 0.18176(4) 0.27122(4) 0.02140(13) Uani d . 1 . .
O O1A 0.48331(14) 0.26554(12) 0.23952(11) 0.0226(3) Uani d . 1 . .
O O2A 0.43782(16) 0.06943(13) 0.25787(13) 0.0294(3) Uani d . 1 . .
O O3A 0.66892(16) 0.23466(15) 0.37091(13) 0.0323(4) Uani d . 1 . .
C C1A 0.5698(2) 0.1493(2) 0.15635(19) 0.0280(5) Uani d . 1 . .
F F1A 0.6203(2) 0.07312(17) 0.16842(14) 0.0545(5) Uani d . 1 . .
F F2A 0.65782(14) 0.24699(14) 0.15333(12) 0.0415(4) Uani d . 1 . .
F F3A 0.45686(14) 0.10225(12) 0.05638(10) 0.0338(3) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Fe1 N2 89.36(7) ?
N1 Fe1 N3 167.25(7) ?
N2 Fe1 N3 89.17(7) ?
N1 Fe1 N4 89.01(7) ?
N2 Fe1 N4 165.89(7) ?
N3 Fe1 N4 89.34(7) ?
N1 Fe1 O1A 97.97(6) ?
N2 Fe1 O1A 97.48(6) ?
N3 Fe1 O1A 94.78(6) ?
N4 Fe1 O1A 96.63(6) ?
C1 N1 C4 104.98(16) ?
C1 N1 Fe1 126.65(13) ?
C4 N1 Fe1 127.49(14) ?
C6 N2 C9 104.94(16) ?
C6 N2 Fe1 127.33(14) ?
C9 N2 Fe1 126.74(13) ?
C14 N3 C11 104.97(16) ?
C14 N3 Fe1 127.55(13) ?
C11 N3 Fe1 126.99(13) ?
C19 N4 C16 104.82(16) ?
C19 N4 Fe1 127.04(13) ?
C16 N4 Fe1 127.53(13) ?
C20 C1 N1 124.70(18) ?
C20 C1 C2 124.55(19) ?
N1 C1 C2 110.73(18) ?
C3 C2 C1 106.82(18) ?
C3 C2 C21 127.42(19) ?
C1 C2 C21 125.76(19) ?
C2 C3 C4 106.78(17) ?
C2 C3 C23 128.31(19) ?
C4 C3 C23 124.89(19) ?
C5 C4 N1 124.71(18) ?
C5 C4 C3 124.58(19) ?
N1 C4 C3 110.65(18) ?
C4 C5 C6 125.30(19) ?
C4 C5 H5 117.4 ?
C6 C5 H5 117.4 ?
C5 C6 N2 124.88(19) ?
C5 C6 C7 124.30(19) ?
N2 C6 C7 110.78(18) ?
C8 C7 C6 106.90(18) ?
C8 C7 C25 128.4(2) ?
C6 C7 C25 124.4(2) ?
C7 C8 C9 106.67(19) ?
C7 C8 C27 128.4(2) ?
C9 C8 C27 124.8(2) ?
C10 C9 N2 124.71(18) ?
C10 C9 C8 124.58(19) ?
N2 C9 C8 110.71(18) ?
C11 C10 C9 125.40(19) ?
C11 C10 H10 117.3 ?
C9 C10 H10 117.3 ?
C10 C11 N3 124.51(18) ?
C10 C11 C12 124.67(18) ?
N3 C11 C12 110.80(17) ?
C13 C12 C11 106.66(18) ?
C13 C12 C29 127.99(19) ?
C11 C12 C29 125.35(18) ?
C12 C13 C14 107.08(18) ?
C12 C13 C31 127.9(2) ?
C14 C13 C31 125.07(19) ?
C15 C14 N3 124.81(18) ?
C15 C14 C13 124.70(19) ?
N3 C14 C13 110.49(17) ?
C16 C15 C14 125.43(19) ?
C16 C15 H15 117.3 ?
C14 C15 H15 117.3 ?
C15 C16 N4 124.71(18) ?
C15 C16 C17 124.46(18) ?
N4 C16 C17 110.80(17) ?
C18 C17 C16 106.55(17) ?
C18 C17 C33 128.90(18) ?
C16 C17 C33 124.49(18) ?
C17 C18 C19 106.85(17) ?
C17 C18 C35 128.19(18) ?
C19 C18 C35 124.96(18) ?
C20 C19 N4 124.46(18) ?
C20 C19 C18 124.60(19) ?
N4 C19 C18 110.94(17) ?
C1 C20 C19 125.27(19) ?
C1 C20 H20 117.4 ?
C19 C20 H20 117.4 ?
C2 C21 C22 113.67(18) ?
C2 C21 H21A 108.8 ?
C22 C21 H21A 108.8 ?
C2 C21 H21B 108.8 ?
C22 C21 H21B 108.8 ?
H21A C21 H21B 107.7 ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C3 C23 C24 113.37(17) ?
C3 C23 H23A 108.9 ?
C24 C23 H23A 108.9 ?
C3 C23 H23B 108.9 ?
C24 C23 H23B 108.9 ?
H23A C23 H23B 107.7 ?
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C7 C25 C26 111.46(19) ?
C7 C25 H25A 109.3 ?
C26 C25 H25A 109.3 ?
C7 C25 H25B 109.3 ?
C26 C25 H25B 109.3 ?
H25A C25 H25B 108.0 ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C8 C27 C28 113.3(2) ?
C8 C27 H27A 108.9 ?
C28 C27 H27A 108.9 ?
C8 C27 H27B 108.9 ?
C28 C27 H27B 108.9 ?
H27A C27 H27B 107.7 ?
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C12 C29 C30 112.86(17) ?
C12 C29 H29A 109.0 ?
C30 C29 H29A 109.0 ?
C12 C29 H29B 109.0 ?
C30 C29 H29B 109.0 ?
H29A C29 H29B 107.8 ?
C29 C30 H30A 109.5 ?
C29 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C29 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C32 C31 C13 118.9(2) ?
C32' C31 C13 119.5(2) ?
C32 C31 H31A 107.6 ?
C13 C31 H31A 107.6 ?
C32 C31 H31B 107.6 ?
C13 C31 H31B 107.6 ?
H31A C31 H31B 107.0 ?
C32' C31 H31C 106.4 ?
C13 C31 H31C 107.9 ?
C32' C31 H31D 107.7 ?
C13 C31 H31D 107.7 ?
H31C C31 H31D 107.0 ?
H31C C32 H31D 82.8 ?
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C31 C32' H32D 109.5 ?
C31 C32' H32E 109.5 ?
H32D C32' H32E 109.5 ?
C31 C32' H32F 109.5 ?
H32D C32' H32F 109.5 ?
H32E C32' H32F 109.5 ?
C17 C33 C34 112.30(17) ?
C17 C33 H33A 109.1 ?
C34 C33 H33A 109.1 ?
C17 C33 H33B 109.1 ?
C34 C33 H33B 109.1 ?
H33A C33 H33B 107.9 ?
C33 C34 H34A 109.5 ?
C33 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
C33 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
C18 C35 C36 113.27(17) ?
C18 C35 H35A 108.9 ?
C36 C35 H35A 108.9 ?
C18 C35 H35B 108.9 ?
C36 C35 H35B 108.9 ?
H35A C35 H35B 107.7 ?
C35 C36 H36A 109.5 ?
C35 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C35 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
O3A S1A O2A 117.97(10) ?
O3A S1A O1A 114.00(9) ?
O2A S1A O1A 113.34(9) ?
O3A S1A C1A 104.86(10) ?
O2A S1A C1A 103.69(10) ?
O1A S1A C1A 100.22(9) ?
S1A O1A Fe1 129.34(8) y
F1A C1A F3A 107.70(18) ?
F1A C1A F2A 108.25(19) ?
F3A C1A F2A 106.79(18) ?
F1A C1A S1A 110.29(15) ?
F3A C1A S1A 112.07(15) ?
F2A C1A S1A 111.55(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 1.9979(17) y
Fe1 N2 1.9981(17) y
Fe1 N3 1.9999(16) y
Fe1 N4 2.0001(17) y
Fe1 O1A 2.0392(14) y
N1 C1 1.383(3) ?
N1 C4 1.384(2) ?
N2 C6 1.381(3) ?
N2 C9 1.383(3) ?
N3 C14 1.381(2) ?
N3 C11 1.386(2) ?
N4 C19 1.383(2) ?
N4 C16 1.386(2) ?
C1 C20 1.380(3) ?
C1 C2 1.442(3) ?
C2 C3 1.361(3) ?
C2 C21 1.502(3) ?
C3 C4 1.443(3) ?
C3 C23 1.502(3) ?
C4 C5 1.377(3) ?
C5 C6 1.380(3) ?
C5 H5 0.9500 ?
C6 C7 1.437(3) ?
C7 C8 1.361(3) ?
C7 C25 1.502(3) ?
C8 C9 1.440(3) ?
C8 C27 1.500(3) ?
C9 C10 1.381(3) ?
C10 C11 1.380(3) ?
C10 H10 0.9500 ?
C11 C12 1.437(3) ?
C12 C13 1.359(3) ?
C12 C29 1.504(3) ?
C13 C14 1.442(3) ?
C13 C31 1.484(3) ?
C14 C15 1.380(3) ?
C15 C16 1.379(3) ?
C15 H15 0.9500 ?
C16 C17 1.443(3) ?
C17 C18 1.366(3) ?
C17 C33 1.500(3) ?
C18 C19 1.438(3) ?
C18 C35 1.501(3) ?
C19 C20 1.383(3) ?
C20 H20 0.9500 ?
C21 C22 1.519(3) ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C22 H22C 0.9800 ?
C23 C24 1.531(3) ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
C25 C26 1.529(4) ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
C26 H26A 0.9800 ?
C26 H26B 0.9800 ?
C26 H26C 0.9800 ?
C27 C28 1.512(4) ?
C27 H27A 0.9900 ?
C27 H27B 0.9900 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
C29 C30 1.529(3) ?
C29 H29A 0.9900 ?
C29 H29B 0.9900 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C30 H30C 0.9800 ?
C31 C32 1.430(3) ?
C31 C32' 1.433(3) ?
C31 H31A 0.9900 ?
C31 H31B 0.9900 ?
C31 H31C 0.9900 ?
C31 H31D 0.9900 ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C32 H32C 0.9800 ?
C32' H32D 0.9800 ?
C32' H32E 0.9800 ?
C32' H32F 0.9800 ?
C33 C34 1.529(3) ?
C33 H33A 0.9900 ?
C33 H33B 0.9900 ?
C34 H34A 0.9800 ?
C34 H34B 0.9800 ?
C34 H34C 0.9800 ?
C35 C36 1.527(3) ?
C35 H35A 0.9900 ?
C35 H35B 0.9900 ?
C36 H36A 0.9800 ?
C36 H36B 0.9800 ?
C36 H36C 0.9800 ?
S1A O3A 1.4284(16) ?
S1A O2A 1.4316(16) ?
S1A O1A 1.4755(15) ?
S1A C1A 1.825(2) ?
C1A F1A 1.324(3) ?
C1A F3A 1.328(3) ?
C1A F2A 1.333(3) ?
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
N2 Fe1 N1 C1 -176.28(16)
N3 Fe1 N1 C1 100.3(3)
N4 Fe1 N1 C1 17.74(16)
O1A Fe1 N1 C1 -78.82(16)
N2 Fe1 N1 C4 -8.70(16)
N3 Fe1 N1 C4 -92.1(3)
N4 Fe1 N1 C4 -174.68(16)
O1A Fe1 N1 C4 88.77(16)
N1 Fe1 N2 C6 9.46(17)
N3 Fe1 N2 C6 176.80(17)
N4 Fe1 N2 C6 92.8(3)
O1A Fe1 N2 C6 -88.49(17)
N1 Fe1 N2 C9 176.31(17)
N3 Fe1 N2 C9 -16.36(17)
N4 Fe1 N2 C9 -100.3(3)
O1A Fe1 N2 C9 78.35(17)
N1 Fe1 N3 C14 -90.9(3)
N2 Fe1 N3 C14 -174.27(17)
N4 Fe1 N3 C14 -8.30(17)
O1A Fe1 N3 C14 88.29(17)
N1 Fe1 N3 C11 98.4(3)
N2 Fe1 N3 C11 15.00(16)
N4 Fe1 N3 C11 -179.04(16)
O1A Fe1 N3 C11 -82.44(16)
N1 Fe1 N4 C19 -15.57(16)
N2 Fe1 N4 C19 -99.0(3)
N3 Fe1 N4 C19 177.07(16)
O1A Fe1 N4 C19 82.34(16)
N1 Fe1 N4 C16 174.72(17)
N2 Fe1 N4 C16 91.3(3)
N3 Fe1 N4 C16 7.36(16)
O1A Fe1 N4 C16 -87.37(16)
C4 N1 C1 C20 177.06(18)
Fe1 N1 C1 C20 -13.1(3)
C4 N1 C1 C2 -1.3(2)
Fe1 N1 C1 C2 168.54(13)
C20 C1 C2 C3 -176.16(19)
N1 C1 C2 C3 2.2(2)
C20 C1 C2 C21 4.0(3)
N1 C1 C2 C21 -177.66(18)
C1 C2 C3 C4 -2.1(2)
C21 C2 C3 C4 177.77(19)
C1 C2 C3 C23 179.52(19)
C21 C2 C3 C23 -0.6(3)
C1 N1 C4 C5 177.24(19)
Fe1 N1 C4 C5 7.5(3)
C1 N1 C4 C3 0.0(2)
Fe1 N1 C4 C3 -169.74(13)
C2 C3 C4 C5 -175.89(19)
C23 C3 C4 C5 2.6(3)
C2 C3 C4 N1 1.4(2)
C23 C3 C4 N1 179.85(18)
N1 C4 C5 C6 -3.6(3)
C3 C4 C5 C6 173.3(2)
C4 C5 C6 N2 4.5(3)
C4 C5 C6 C7 -173.1(2)
C9 N2 C6 C5 -178.31(19)
Fe1 N2 C6 C5 -9.2(3)
C9 N2 C6 C7 -0.5(2)
Fe1 N2 C6 C7 168.65(14)
C5 C6 C7 C8 177.9(2)
N2 C6 C7 C8 0.0(2)
C5 C6 C7 C25 3.7(3)
N2 C6 C7 C25 -174.2(2)
C6 C7 C8 C9 0.5(2)
C25 C7 C8 C9 174.3(2)
C6 C7 C8 C27 -175.5(2)
C25 C7 C8 C27 -1.7(4)
C6 N2 C9 C10 -178.53(19)
Fe1 N2 C9 C10 12.3(3)
C6 N2 C9 C8 0.8(2)
Fe1 N2 C9 C8 -168.44(14)
C7 C8 C9 C10 178.5(2)
C27 C8 C9 C10 -5.3(3)
C7 C8 C9 N2 -0.8(2)
C27 C8 C9 N2 175.4(2)
N2 C9 C10 C11 0.1(3)
C8 C9 C10 C11 -179.1(2)
C9 C10 C11 N3 -1.7(3)
C9 C10 C11 C12 176.6(2)
C14 N3 C11 C10 178.29(19)
Fe1 N3 C11 C10 -9.3(3)
C14 N3 C11 C12 -0.2(2)
Fe1 N3 C11 C12 172.20(13)
C10 C11 C12 C13 -177.9(2)
N3 C11 C12 C13 0.5(2)
C10 C11 C12 C29 2.8(3)
N3 C11 C12 C29 -178.71(18)
C11 C12 C13 C14 -0.6(2)
C29 C12 C13 C14 178.6(2)
C11 C12 C13 C31 179.8(2)
C29 C12 C13 C31 -0.9(4)
C11 N3 C14 C15 179.5(2)
Fe1 N3 C14 C15 7.1(3)
C11 N3 C14 C13 -0.2(2)
Fe1 N3 C14 C13 -172.55(14)
C12 C13 C14 C15 -179.1(2)
C31 C13 C14 C15 0.4(4)
C12 C13 C14 N3 0.5(2)
C31 C13 C14 N3 -179.9(2)
N3 C14 C15 C16 -1.7(4)
C13 C14 C15 C16 178.0(2)
C14 C15 C16 N4 0.6(3)
C14 C15 C16 C17 -177.2(2)
C19 N4 C16 C15 -176.66(19)
Fe1 N4 C16 C15 -5.1(3)
C19 N4 C16 C17 1.4(2)
Fe1 N4 C16 C17 172.91(13)
C15 C16 C17 C18 176.11(19)
N4 C16 C17 C18 -1.9(2)
C15 C16 C17 C33 -6.5(3)
N4 C16 C17 C33 175.49(17)
C16 C17 C18 C19 1.6(2)
C33 C17 C18 C19 -175.66(19)
C16 C17 C18 C35 -178.72(19)
C33 C17 C18 C35 4.0(3)
C16 N4 C19 C20 179.99(18)
Fe1 N4 C19 C20 8.4(3)
C16 N4 C19 C18 -0.4(2)
Fe1 N4 C19 C18 -171.93(13)
C17 C18 C19 C20 178.81(19)
C35 C18 C19 C20 -0.9(3)
C17 C18 C19 N4 -0.8(2)
C35 C18 C19 N4 179.49(17)
N1 C1 C20 C19 -1.2(3)
C2 C1 C20 C19 176.93(19)
N4 C19 C20 C1 3.7(3)
C18 C19 C20 C1 -175.94(19)
C3 C2 C21 C22 91.9(3)
C1 C2 C21 C22 -88.3(3)
C2 C3 C23 C24 90.5(3)
C4 C3 C23 C24 -87.6(3)
C8 C7 C25 C26 -93.2(3)
C6 C7 C25 C26 79.7(3)
C7 C8 C27 C28 96.3(3)
C9 C8 C27 C28 -79.0(3)
C13 C12 C29 C30 -93.5(3)
C11 C12 C29 C30 85.6(2)
C12 C13 C31 C32 92.8(4)
C14 C13 C31 C32 -86.7(3)
C12 C13 C31 C32' -108.5(3)
C14 C13 C31 C32' 72.0(4)
C18 C17 C33 C34 101.2(2)
C16 C17 C33 C34 -75.7(2)
C17 C18 C35 C36 -97.2(2)
C19 C18 C35 C36 82.4(3)
O3A S1A O1A Fe1 -69.33(13)
O2A S1A O1A Fe1 69.37(13)
C1A S1A O1A Fe1 179.23(11)
N1 Fe1 O1A S1A -2.03(12)
N2 Fe1 O1A S1A 88.37(12)
N3 Fe1 O1A S1A 178.16(11)
N4 Fe1 O1A S1A -91.95(12)
O3A S1A C1A F1A 61.84(19)
O2A S1A C1A F1A -62.50(18)
O1A S1A C1A F1A -179.77(16)
O3A S1A C1A F3A -178.18(15)
O2A S1A C1A F3A 57.48(17)
O1A S1A C1A F3A -59.79(17)
O3A S1A C1A F2A -58.49(18)
O2A S1A C1A F2A 177.17(15)
O1A S1A C1A F2A 59.90(17)
