#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/89/2228990.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_2228990
loop_
_publ_author_name
'Xu, Nan'
'Powell, Douglas R.'
'Richter-Addo, George B.'
_publ_section_title
;
 [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-κ⁴N,N',N'',N'''](trifluoromethanesulfonato-κO)iron(III)
;
_journal_coeditor_code           BV2171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m268
_journal_paper_doi               10.1107/S1600536811001395
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C F3 O3 S) (C48 H36 N4 O4)]'
_chemical_formula_moiety         'C49 H36 F3 Fe N4 O7 S'
_chemical_formula_sum            'C49 H36 F3 Fe N4 O7 S'
_chemical_formula_weight         937.73
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-
κ⁴N,N',N'',N'''](trifluoromethanesulfonato-
κO)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                90.080(2)
_cell_angle_beta                 112.534(2)
_cell_angle_gamma                103.483(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5265(14)
_cell_length_b                   13.2725(16)
_cell_length_c                   14.0220(17)
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.35
_cell_volume                     2083.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0545
_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)+(0.0820P)²+3.4200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                6693
_reflns_number_total             8187
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2171.cif
_cod_data_source_block           I
_cod_database_code               2228990
_cod_database_fobs_code          2228990
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 0.42277(4) 0.30132(3) 0.34621(3) 0.01581(13) Uani d . 1 . .
S S1 0.59702(8) 0.21512(7) 0.26618(7) 0.0276(2) Uani d . 1 . .
F F1 0.6429(3) 0.2189(3) 0.1011(2) 0.0762(10) Uani d . 1 . .
F F2 0.4999(3) 0.2899(3) 0.0886(2) 0.0750(9) Uani d . 1 . .
F F3 0.4704(2) 0.1228(2) 0.0792(2) 0.0661(8) Uani d . 1 . .
O O1 0.7771(2) 0.05917(18) 0.96773(17) 0.0244(5) Uani d . 1 . .
O O2 1.09252(19) 0.81551(17) 0.47718(18) 0.0250(5) Uani d . 1 . .
O O3 0.0686(2) 0.55562(17) -0.26646(17) 0.0251(5) Uani d . 1 . .
O O4 -0.27784(19) -0.19225(17) 0.18668(18) 0.0257(5) Uani d . 1 . .
O O5 0.4856(2) 0.21102(17) 0.27749(17) 0.0240(5) Uani d . 1 . .
O O6 0.6331(3) 0.1210(2) 0.2908(2) 0.0445(7) Uani d . 1 . .
O O7 0.6838(2) 0.3117(2) 0.3069(2) 0.0397(7) Uani d . 1 . .
N N1 0.3634(2) 0.19301(19) 0.42998(18) 0.0146(5) Uani d . 1 . .
N N2 0.5656(2) 0.36534(19) 0.48099(18) 0.0154(5) Uani d . 1 . .
N N3 0.4583(2) 0.43788(19) 0.28462(19) 0.0166(5) Uani d . 1 . .
N N4 0.2496(2) 0.27372(19) 0.24044(19) 0.0152(5) Uani d . 1 . .
C C1 0.2525(2) 0.1225(2) 0.3977(2) 0.0157(6) Uani d . 1 . .
C C2 0.2513(3) 0.0513(2) 0.4738(2) 0.0182(6) Uani d . 1 . .
H H2 0.1857 -0.0039 0.4703 0.022 Uiso calc R 1 . .
C C3 0.3616(3) 0.0774(2) 0.5521(2) 0.0177(6) Uani d . 1 . .
H H3 0.3878 0.0429 0.6130 0.021 Uiso calc R 1 . .
C C4 0.4310(3) 0.1665(2) 0.5259(2) 0.0157(6) Uani d . 1 . .
C C5 0.5448(2) 0.2237(2) 0.5926(2) 0.0150(6) Uani d . 1 . .
C C6 0.6047(3) 0.3192(2) 0.5722(2) 0.0165(6) Uani d . 1 . .
C C7 0.7186(3) 0.3820(2) 0.6418(2) 0.0216(7) Uani d . 1 . .
H H7 0.7639 0.3685 0.7101 0.026 Uiso calc R 1 . .
C C8 0.7494(3) 0.4639(2) 0.5924(2) 0.0225(7) Uani d . 1 . .
H H8 0.8206 0.5184 0.6196 0.027 Uiso calc R 1 . .
C C9 0.6556(3) 0.4539(2) 0.4916(2) 0.0181(6) Uani d . 1 . .
C C10 0.6606(3) 0.5193(2) 0.4154(2) 0.0167(6) Uani d . 1 . .
C C11 0.5679(3) 0.5114(2) 0.3185(2) 0.0168(6) Uani d . 1 . .
C C12 0.5725(3) 0.5767(2) 0.2385(2) 0.0198(6) Uani d . 1 . .
H H12 0.6381 0.6319 0.2418 0.024 Uiso calc R 1 . .
C C13 0.4656(3) 0.5449(2) 0.1569(2) 0.0205(7) Uani d . 1 . .
H H13 0.4422 0.5741 0.0925 0.025 Uiso calc R 1 . .
C C14 0.3944(3) 0.4595(2) 0.1855(2) 0.0177(6) Uani d . 1 . .
C C15 0.2784(3) 0.4063(2) 0.1219(2) 0.0170(6) Uani d . 1 . .
C C16 0.2111(3) 0.3202(2) 0.1490(2) 0.0171(6) Uani d . 1 . .
C C17 0.0911(3) 0.2663(2) 0.0841(2) 0.0197(6) Uani d . 1 . .
H H17 0.0449 0.2821 0.0171 0.024 Uiso calc R 1 . .
C C18 0.0557(3) 0.1886(2) 0.1362(2) 0.0193(6) Uani d . 1 . .
H H18 -0.0204 0.1403 0.1129 0.023 Uiso calc R 1 . .
C C19 0.1546(3) 0.1926(2) 0.2334(2) 0.0160(6) Uani d . 1 . .
C C20 0.1537(3) 0.1212(2) 0.3061(2) 0.0162(6) Uani d . 1 . .
C C21 0.6062(2) 0.1789(2) 0.6907(2) 0.0166(6) Uani d . 1 . .
C C22 0.6269(3) 0.0815(2) 0.6880(2) 0.0175(6) Uani d . 1 . .
H H22 0.6016 0.0429 0.6227 0.021 Uiso calc R 1 . .
C C23 0.6839(3) 0.0380(2) 0.7783(2) 0.0187(6) Uani d . 1 . .
H H23 0.6977 -0.0290 0.7745 0.022 Uiso calc R 1 . .
C C24 0.7202(3) 0.0945(2) 0.8742(2) 0.0195(6) Uani d . 1 . .
C C25 0.6996(3) 0.1914(2) 0.8791(2) 0.0197(6) Uani d . 1 . .
H H25 0.7243 0.2295 0.9446 0.024 Uiso calc R 1 . .
C C26 0.6427(3) 0.2337(2) 0.7888(2) 0.0183(6) Uani d . 1 . .
H H26 0.6282 0.3004 0.7930 0.022 Uiso calc R 1 . .
C C27 0.8137(3) -0.0341(3) 0.9644(3) 0.0271(7) Uani d . 1 . .
H H27A 0.7433 -0.0918 0.9287 0.041 Uiso d R 1 . .
H H27B 0.8565 -0.0494 1.0353 0.041 Uiso d R 1 . .
H H27C 0.8666 -0.0252 0.9269 0.041 Uiso d R 1 . .
C C28 0.7758(3) 0.5982(2) 0.4346(2) 0.0161(6) Uani d . 1 . .
C C29 0.8714(3) 0.5651(2) 0.4319(2) 0.0202(7) Uani d . 1 . .
H H29 0.8638 0.4926 0.4216 0.024 Uiso calc R 1 . .
C C30 0.9782(3) 0.6349(2) 0.4436(2) 0.0186(6) Uani d . 1 . .
H H30 1.0421 0.6105 0.4396 0.022 Uiso calc R 1 . .
C C31 0.9904(3) 0.7403(2) 0.4613(2) 0.0189(6) Uani d . 1 . .
C C32 0.8951(3) 0.7751(2) 0.4638(2) 0.0195(6) Uani d . 1 . .
H H32 0.9031 0.8475 0.4750 0.023 Uiso calc R 1 . .
C C33 0.7883(3) 0.7046(2) 0.4499(2) 0.0201(6) Uani d . 1 . .
H H33 0.7232 0.7290 0.4509 0.024 Uiso calc R 1 . .
C C34 1.1835(3) 0.7814(3) 0.4578(3) 0.0332(8) Uani d . 1 . .
H H34A 1.2115 0.7313 0.5066 0.050 Uiso d R 1 . .
H H34B 1.2505 0.8415 0.4671 0.050 Uiso d R 1 . .
H H34C 1.1507 0.7483 0.3866 0.050 Uiso d R 1 . .
C C35 0.2212(3) 0.4458(2) 0.0198(2) 0.0177(6) Uani d . 1 . .
C C36 0.2233(3) 0.4045(3) -0.0703(3) 0.0267(7) Uani d . 1 . .
H H36 0.2605 0.3491 -0.0673 0.032 Uiso calc R 1 . .
C C37 0.1721(3) 0.4426(3) -0.1642(3) 0.0287(8) Uani d . 1 . .
H H37 0.1745 0.4134 -0.2250 0.034 Uiso calc R 1 . .
C C38 0.1172(3) 0.5235(2) -0.1702(2) 0.0212(7) Uani d . 1 . .
C C39 0.1138(3) 0.5647(3) -0.0813(3) 0.0290(8) Uani d . 1 . .
H H39 0.0766 0.6200 -0.0843 0.035 Uiso calc R 1 . .
C C40 0.1649(3) 0.5252(3) 0.0127(3) 0.0278(8) Uani d . 1 . .
H H40 0.1610 0.5533 0.0733 0.033 Uiso calc R 1 . .
C C41 0.0405(3) 0.6529(3) -0.2709(3) 0.0325(8) Uani d . 1 . .
H H41A -0.0270 0.6479 -0.2504 0.049 Uiso d R 1 . .
H H41B 0.0189 0.6728 -0.3418 0.049 Uiso d R 1 . .
H H41C 0.1100 0.7057 -0.2235 0.049 Uiso d R 1 . .
C C42 0.0408(3) 0.0381(2) 0.2828(2) 0.0174(6) Uani d . 1 . .
C C43 0.0337(3) -0.0649(2) 0.2547(2) 0.0204(7) Uani d . 1 . .
H H43 0.1031 -0.0833 0.2560 0.024 Uiso calc R 1 . .
C C44 -0.0729(3) -0.1404(2) 0.2252(2) 0.0211(7) Uani d . 1 . .
H H44 -0.0765 -0.2102 0.2062 0.025 Uiso calc R 1 . .
C C45 -0.1751(3) -0.1142(2) 0.2231(2) 0.0193(6) Uani d . 1 . .
C C46 -0.1682(3) -0.0132(3) 0.2556(2) 0.0221(7) Uani d . 1 . .
H H46 -0.2364 0.0047 0.2579 0.026 Uiso calc R 1 . .
C C47 -0.0604(3) 0.0612(2) 0.2847(2) 0.0213(7) Uani d . 1 . .
H H47 -0.0559 0.1303 0.3067 0.026 Uiso calc R 1 . .
C C48 -0.3848(3) -0.1651(3) 0.1751(3) 0.0298(8) Uani d . 1 . .
H H48A -0.3828 -0.1472 0.2437 0.045 Uiso d R 1 . .
H H48B -0.4533 -0.2242 0.1391 0.045 Uiso d R 1 . .
H H48C -0.3922 -0.1051 0.1346 0.045 Uiso d R 1 . .
C C49 0.5495(4) 0.2124(4) 0.1254(3) 0.0484(11) 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Fe1 N3 . . 100.90(10) ?
O5 Fe1 N1 . . 97.98(9) ?
N3 Fe1 N1 . . 161.10(10) ?
O5 Fe1 N2 . . 104.03(10) ?
N3 Fe1 N2 . . 88.27(10) ?
N1 Fe1 N2 . . 87.93(9) ?
O5 Fe1 N4 . . 100.32(10) ?
N3 Fe1 N4 . . 88.03(10) ?
N1 Fe1 N4 . . 87.84(9) ?
N2 Fe1 N4 . . 155.63(10) ?
O7 S1 O6 . . 118.73(17) ?
O7 S1 O5 . . 113.57(15) ?
O6 S1 O5 . . 111.28(15) ?
O7 S1 C49 . . 105.08(19) ?
O6 S1 C49 . . 104.7(2) ?
O5 S1 C49 . . 101.26(18) ?
C24 O1 C27 . . 117.0(2) ?
C31 O2 C34 . . 115.8(3) ?
C38 O3 C41 . . 116.9(3) ?
C45 O4 C48 . . 116.9(3) ?
S1 O5 Fe1 . . 137.11(13) ?
C4 N1 C1 . . 105.7(2) ?
C4 N1 Fe1 . . 126.53(18) ?
C1 N1 Fe1 . . 127.30(19) ?
C6 N2 C9 . . 106.1(2) ?
C6 N2 Fe1 . . 126.95(19) ?
C9 N2 Fe1 . . 125.77(19) ?
C14 N3 C11 . . 105.4(2) ?
C14 N3 Fe1 . . 125.80(19) ?
C11 N3 Fe1 . . 125.9(2) ?
C19 N4 C16 . . 105.7(2) ?
C19 N4 Fe1 . . 127.4(2) ?
C16 N4 Fe1 . . 125.57(18) ?
N1 C1 C20 . . 126.1(3) ?
N1 C1 C2 . . 110.1(2) ?
C20 C1 C2 . . 123.8(3) ?
C3 C2 C1 . . 107.1(3) ?
C3 C2 H2 . . 126.5 ?
C1 C2 H2 . . 126.5 ?
C2 C3 C4 . . 107.4(3) ?
C2 C3 H3 . . 126.3 ?
C4 C3 H3 . . 126.3 ?
N1 C4 C5 . . 125.6(3) ?
N1 C4 C3 . . 109.6(2) ?
C5 C4 C3 . . 124.5(3) ?
C4 C5 C6 . . 123.9(3) ?
C4 C5 C21 . . 117.4(3) ?
C6 C5 C21 . . 118.6(3) ?
N2 C6 C5 . . 125.5(3) ?
N2 C6 C7 . . 109.5(2) ?
C5 C6 C7 . . 125.0(3) ?
C8 C7 C6 . . 107.3(3) ?
C8 C7 H7 . . 126.3 ?
C6 C7 H7 . . 126.3 ?
C7 C8 C9 . . 107.8(3) ?
C7 C8 H8 . . 126.1 ?
C9 C8 H8 . . 126.1 ?
C10 C9 N2 . . 126.5(3) ?
C10 C9 C8 . . 124.1(3) ?
N2 C9 C8 . . 109.2(3) ?
C9 C10 C11 . . 124.1(3) ?
C9 C10 C28 . . 118.4(3) ?
C11 C10 C28 . . 117.3(3) ?
N3 C11 C10 . . 125.2(3) ?
N3 C11 C12 . . 110.1(3) ?
C10 C11 C12 . . 124.7(3) ?
C13 C12 C11 . . 107.0(3) ?
C13 C12 H12 . . 126.5 ?
C11 C12 H12 . . 126.5 ?
C12 C13 C14 . . 107.5(3) ?
C12 C13 H13 . . 126.2 ?
C14 C13 H13 . . 126.2 ?
N3 C14 C15 . . 125.6(3) ?
N3 C14 C13 . . 110.0(3) ?
C15 C14 C13 . . 124.4(3) ?
C14 C15 C16 . . 124.0(3) ?
C14 C15 C35 . . 117.7(3) ?
C16 C15 C35 . . 118.2(3) ?
N4 C16 C15 . . 125.9(3) ?
N4 C16 C17 . . 110.0(2) ?
C15 C16 C17 . . 124.1(3) ?
C18 C17 C16 . . 107.1(3) ?
C18 C17 H17 . . 126.4 ?
C16 C17 H17 . . 126.4 ?
C17 C18 C19 . . 107.3(3) ?
C17 C18 H18 . . 126.3 ?
C19 C18 H18 . . 126.3 ?
N4 C19 C20 . . 126.2(3) ?
N4 C19 C18 . . 109.8(2) ?
C20 C19 C18 . . 124.0(3) ?
C19 C20 C1 . . 123.5(3) ?
C19 C20 C42 . . 117.6(3) ?
C1 C20 C42 . . 118.9(3) ?
C22 C21 C26 . . 117.8(3) ?
C22 C21 C5 . . 120.9(3) ?
C26 C21 C5 . . 121.4(3) ?
C21 C22 C23 . . 122.0(3) ?
C21 C22 H22 . . 119.0 ?
C23 C22 H22 . . 119.0 ?
C22 C23 C24 . . 119.0(3) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
O1 C24 C25 . . 116.0(3) ?
O1 C24 C23 . . 123.8(3) ?
C25 C24 C23 . . 120.2(3) ?
C24 C25 C26 . . 120.2(3) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 120.8(3) ?
C25 C26 H26 . . 119.6 ?
C21 C26 H26 . . 119.6 ?
O1 C27 H27A . . 109.5 ?
O1 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O1 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C33 . . 118.5(3) ?
C29 C28 C10 . . 119.2(3) ?
C33 C28 C10 . . 122.3(3) ?
C28 C29 C30 . . 121.9(3) ?
C28 C29 H29 . . 119.1 ?
C30 C29 H29 . . 119.1 ?
C31 C30 C29 . . 119.1(3) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
O2 C31 C30 . . 124.1(3) ?
O2 C31 C32 . . 116.1(3) ?
C30 C31 C32 . . 119.8(3) ?
C33 C32 C31 . . 120.3(3) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C32 C33 C28 . . 120.4(3) ?
C32 C33 H33 . . 119.8 ?
C28 C33 H33 . . 119.8 ?
O2 C34 H34A . . 109.5 ?
O2 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O2 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C40 C35 C36 . . 118.2(3) ?
C40 C35 C15 . . 120.6(3) ?
C36 C35 C15 . . 121.2(3) ?
C37 C36 C35 . . 121.0(3) ?
C37 C36 H36 . . 119.5 ?
C35 C36 H36 . . 119.5 ?
C36 C37 C38 . . 120.4(3) ?
C36 C37 H37 . . 119.8 ?
C38 C37 H37 . . 119.8 ?
O3 C38 C39 . . 124.7(3) ?
O3 C38 C37 . . 116.2(3) ?
C39 C38 C37 . . 119.1(3) ?
C38 C39 C40 . . 120.0(3) ?
C38 C39 H39 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C35 C40 C39 . . 121.3(3) ?
C35 C40 H40 . . 119.3 ?
C39 C40 H40 . . 119.3 ?
O3 C41 H41A . . 109.5 ?
O3 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
O3 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C47 C42 C43 . . 118.0(3) ?
C47 C42 C20 . . 121.4(3) ?
C43 C42 C20 . . 120.5(3) ?
C44 C43 C42 . . 120.8(3) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C43 C44 C45 . . 120.1(3) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
O4 C45 C46 . . 124.2(3) ?
O4 C45 C44 . . 116.0(3) ?
C46 C45 C44 . . 119.8(3) ?
C47 C46 C45 . . 119.0(3) ?
C47 C46 H46 . . 120.5 ?
C45 C46 H46 . . 120.5 ?
C42 C47 C46 . . 122.2(3) ?
C42 C47 H47 . . 118.9 ?
C46 C47 H47 . . 118.9 ?
O4 C48 H48A . . 109.5 ?
O4 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
O4 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
F1 C49 F2 . . 109.3(4) ?
F1 C49 F3 . . 107.7(4) ?
F2 C49 F3 . . 108.5(4) ?
F1 C49 S1 . . 109.3(3) ?
F2 C49 S1 . . 111.9(3) ?
F3 C49 S1 . . 110.1(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O5 . 2.001(2) ?
Fe1 N3 . 2.038(2) ?
Fe1 N1 . 2.043(2) ?
Fe1 N2 . 2.047(2) ?
Fe1 N4 . 2.049(2) ?
S1 O7 . 1.422(3) ?
S1 O6 . 1.424(3) ?
S1 O5 . 1.452(2) ?
S1 C49 . 1.828(4) ?
F1 C49 . 1.324(5) ?
F2 C49 . 1.328(6) ?
F3 C49 . 1.331(5) ?
O1 C24 . 1.375(4) ?
O1 C27 . 1.423(4) ?
O2 C31 . 1.366(3) ?
O2 C34 . 1.433(4) ?
O3 C38 . 1.367(4) ?
O3 C41 . 1.411(4) ?
O4 C45 . 1.365(3) ?
O4 C48 . 1.418(4) ?
N1 C4 . 1.384(4) ?
N1 C1 . 1.386(3) ?
N2 C6 . 1.383(4) ?
N2 C9 . 1.388(4) ?
N3 C14 . 1.382(4) ?
N3 C11 . 1.391(4) ?
N4 C19 . 1.377(4) ?
N4 C16 . 1.388(4) ?
C1 C20 . 1.398(4) ?
C1 C2 . 1.428(4) ?
C2 C3 . 1.359(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.434(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.398(4) ?
C5 C6 . 1.405(4) ?
C5 C21 . 1.497(4) ?
C6 C7 . 1.434(4) ?
C7 C8 . 1.350(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.431(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.388(4) ?
C10 C11 . 1.393(4) ?
C10 C28 . 1.500(4) ?
C11 C12 . 1.430(4) ?
C12 C13 . 1.357(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.430(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.390(4) ?
C15 C16 . 1.399(4) ?
C15 C35 . 1.493(4) ?
C16 C17 . 1.431(4) ?
C17 C18 . 1.354(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.439(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.394(4) ?
C20 C42 . 1.498(4) ?
C21 C22 . 1.381(4) ?
C21 C26 . 1.410(4) ?
C22 C23 . 1.395(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.395(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.376(5) ?
C25 C26 . 1.387(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 C29 . 1.381(4) ?
C28 C33 . 1.390(4) ?
C29 C30 . 1.389(4) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.383(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.389(4) ?
C32 C33 . 1.385(4) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C40 . 1.382(5) ?
C35 C36 . 1.389(4) ?
C36 C37 . 1.380(5) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.390(5) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.380(5) ?
C39 C40 . 1.391(5) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 C47 . 1.381(4) ?
C42 C43 . 1.395(4) ?
C43 C44 . 1.382(4) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.392(5) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.388(5) ?
C46 C47 . 1.385(4) ?
C46 H46 . 0.9500 ?
C47 H47 . 0.9500 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 S1 O5 Fe1 . . . . -6.4(3) ?
O6 S1 O5 Fe1 . . . . 130.7(2) ?
C49 S1 O5 Fe1 . . . . -118.5(2) ?
N3 Fe1 O5 S1 . . . . 54.0(2) ?
N1 Fe1 O5 S1 . . . . -126.8(2) ?
N2 Fe1 O5 S1 . . . . -36.9(2) ?
N4 Fe1 O5 S1 . . . . 144.0(2) ?
O5 Fe1 N1 C4 . . . . 84.0(2) ?
N3 Fe1 N1 C4 . . . . -98.4(4) ?
N2 Fe1 N1 C4 . . . . -19.9(2) ?
N4 Fe1 N1 C4 . . . . -175.9(2) ?
O5 Fe1 N1 C1 . . . . -87.3(2) ?
N3 Fe1 N1 C1 . . . . 90.3(4) ?
N2 Fe1 N1 C1 . . . . 168.8(2) ?
N4 Fe1 N1 C1 . . . . 12.8(2) ?
O5 Fe1 N2 C6 . . . . -81.0(3) ?
N3 Fe1 N2 C6 . . . . 178.2(3) ?
N1 Fe1 N2 C6 . . . . 16.7(2) ?
N4 Fe1 N2 C6 . . . . 96.9(3) ?
O5 Fe1 N2 C9 . . . . 84.7(3) ?
N3 Fe1 N2 C9 . . . . -16.1(3) ?
N1 Fe1 N2 C9 . . . . -177.6(3) ?
N4 Fe1 N2 C9 . . . . -97.5(3) ?
O5 Fe1 N3 C14 . . . . 76.4(3) ?
N1 Fe1 N3 C14 . . . . -101.2(4) ?
N2 Fe1 N3 C14 . . . . -179.6(3) ?
N4 Fe1 N3 C14 . . . . -23.7(2) ?
O5 Fe1 N3 C11 . . . . -81.4(2) ?
N1 Fe1 N3 C11 . . . . 101.0(3) ?
N2 Fe1 N3 C11 . . . . 22.6(2) ?
N4 Fe1 N3 C11 . . . . 178.5(2) ?
O5 Fe1 N4 C19 . . . . 84.7(3) ?
N3 Fe1 N4 C19 . . . . -174.6(3) ?
N1 Fe1 N4 C19 . . . . -13.1(3) ?
N2 Fe1 N4 C19 . . . . -93.2(3) ?
O5 Fe1 N4 C16 . . . . -80.6(2) ?
N3 Fe1 N4 C16 . . . . 20.2(2) ?
N1 Fe1 N4 C16 . . . . -178.3(2) ?
N2 Fe1 N4 C16 . . . . 101.6(3) ?
C4 N1 C1 C20 . . . . 178.0(3) ?
Fe1 N1 C1 C20 . . . . -9.3(4) ?
C4 N1 C1 C2 . . . . -0.3(3) ?
Fe1 N1 C1 C2 . . . . 172.4(2) ?
N1 C1 C2 C3 . . . . -0.6(4) ?
C20 C1 C2 C3 . . . . -179.0(3) ?
C1 C2 C3 C4 . . . . 1.2(3) ?
C1 N1 C4 C5 . . . . -172.5(3) ?
Fe1 N1 C4 C5 . . . . 14.7(4) ?
C1 N1 C4 C3 . . . . 1.1(3) ?
Fe1 N1 C4 C3 . . . . -171.7(2) ?
C2 C3 C4 N1 . . . . -1.5(3) ?
C2 C3 C4 C5 . . . . 172.2(3) ?
N1 C4 C5 C6 . . . . 2.4(5) ?
C3 C4 C5 C6 . . . . -170.3(3) ?
N1 C4 C5 C21 . . . . -176.8(3) ?
C3 C4 C5 C21 . . . . 10.5(4) ?
C9 N2 C6 C5 . . . . -175.7(3) ?
Fe1 N2 C6 C5 . . . . -7.8(4) ?
C9 N2 C6 C7 . . . . 2.1(3) ?
Fe1 N2 C6 C7 . . . . 170.1(2) ?
C4 C5 C6 N2 . . . . -6.0(5) ?
C21 C5 C6 N2 . . . . 173.2(3) ?
C4 C5 C6 C7 . . . . 176.5(3) ?
C21 C5 C6 C7 . . . . -4.4(5) ?
N2 C6 C7 C8 . . . . -1.5(4) ?
C5 C6 C7 C8 . . . . 176.4(3) ?
C6 C7 C8 C9 . . . . 0.2(4) ?
C6 N2 C9 C10 . . . . 173.3(3) ?
Fe1 N2 C9 C10 . . . . 5.2(5) ?
C6 N2 C9 C8 . . . . -2.0(3) ?
Fe1 N2 C9 C8 . . . . -170.1(2) ?
C7 C8 C9 C10 . . . . -174.3(3) ?
C7 C8 C9 N2 . . . . 1.1(4) ?
N2 C9 C10 C11 . . . . 7.3(5) ?
C8 C9 C10 C11 . . . . -178.1(3) ?
N2 C9 C10 C28 . . . . -167.8(3) ?
C8 C9 C10 C28 . . . . 6.9(5) ?
C14 N3 C11 C10 . . . . 179.4(3) ?
Fe1 N3 C11 C10 . . . . -19.1(4) ?
C14 N3 C11 C12 . . . . -1.7(3) ?
Fe1 N3 C11 C12 . . . . 159.8(2) ?
C9 C10 C11 N3 . . . . 0.0(5) ?
C28 C10 C11 N3 . . . . 175.2(3) ?
C9 C10 C11 C12 . . . . -178.7(3) ?
C28 C10 C11 C12 . . . . -3.6(5) ?
N3 C11 C12 C13 . . . . 1.3(4) ?
C10 C11 C12 C13 . . . . -179.8(3) ?
C11 C12 C13 C14 . . . . -0.4(4) ?
C11 N3 C14 C15 . . . . -178.9(3) ?
Fe1 N3 C14 C15 . . . . 19.6(4) ?
C11 N3 C14 C13 . . . . 1.4(3) ?
Fe1 N3 C14 C13 . . . . -160.1(2) ?
C12 C13 C14 N3 . . . . -0.7(4) ?
C12 C13 C14 C15 . . . . 179.7(3) ?
N3 C14 C15 C16 . . . . -2.2(5) ?
C13 C14 C15 C16 . . . . 177.4(3) ?
N3 C14 C15 C35 . . . . 175.9(3) ?
C13 C14 C15 C35 . . . . -4.5(5) ?
C19 N4 C16 C15 . . . . -180.0(3) ?
Fe1 N4 C16 C15 . . . . -12.1(4) ?
C19 N4 C16 C17 . . . . -0.7(3) ?
Fe1 N4 C16 C17 . . . . 167.1(2) ?
C14 C15 C16 N4 . . . . -1.7(5) ?
C35 C15 C16 N4 . . . . -179.8(3) ?
C14 C15 C16 C17 . . . . 179.1(3) ?
C35 C15 C16 C17 . . . . 1.1(5) ?
N4 C16 C17 C18 . . . . 1.1(4) ?
C15 C16 C17 C18 . . . . -179.6(3) ?
C16 C17 C18 C19 . . . . -1.0(4) ?
C16 N4 C19 C20 . . . . 177.3(3) ?
Fe1 N4 C19 C20 . . . . 9.8(4) ?
C16 N4 C19 C18 . . . . 0.1(3) ?
Fe1 N4 C19 C18 . . . . -167.5(2) ?
C17 C18 C19 N4 . . . . 0.6(4) ?
C17 C18 C19 C20 . . . . -176.7(3) ?
N4 C19 C20 C1 . . . . -0.5(5) ?
C18 C19 C20 C1 . . . . 176.4(3) ?
N4 C19 C20 C42 . . . . -179.5(3) ?
C18 C19 C20 C42 . . . . -2.6(5) ?
N1 C1 C20 C19 . . . . 0.2(5) ?
C2 C1 C20 C19 . . . . 178.3(3) ?
N1 C1 C20 C42 . . . . 179.2(3) ?
C2 C1 C20 C42 . . . . -2.7(5) ?
C4 C5 C21 C22 . . . . 57.5(4) ?
C6 C5 C21 C22 . . . . -121.8(3) ?
C4 C5 C21 C26 . . . . -121.4(3) ?
C6 C5 C21 C26 . . . . 59.4(4) ?
C26 C21 C22 C23 . . . . -1.1(4) ?
C5 C21 C22 C23 . . . . 180.0(3) ?
C21 C22 C23 C24 . . . . 0.4(4) ?
C27 O1 C24 C25 . . . . -171.8(3) ?
C27 O1 C24 C23 . . . . 8.4(4) ?
C22 C23 C24 O1 . . . . -180.0(3) ?
C22 C23 C24 C25 . . . . 0.2(4) ?
O1 C24 C25 C26 . . . . -180.0(3) ?
C23 C24 C25 C26 . . . . -0.2(4) ?
C24 C25 C26 C21 . . . . -0.6(4) ?
C22 C21 C26 C25 . . . . 1.2(4) ?
C5 C21 C26 C25 . . . . -179.9(3) ?
C9 C10 C28 C29 . . . . 72.0(4) ?
C11 C10 C28 C29 . . . . -103.4(3) ?
C9 C10 C28 C33 . . . . -111.3(3) ?
C11 C10 C28 C33 . . . . 73.3(4) ?
C33 C28 C29 C30 . . . . -0.2(5) ?
C10 C28 C29 C30 . . . . 176.6(3) ?
C28 C29 C30 C31 . . . . 1.7(5) ?
C34 O2 C31 C30 . . . . 9.9(4) ?
C34 O2 C31 C32 . . . . -170.2(3) ?
C29 C30 C31 O2 . . . . 177.9(3) ?
C29 C30 C31 C32 . . . . -2.0(5) ?
O2 C31 C32 C33 . . . . -179.1(3) ?
C30 C31 C32 C33 . . . . 0.8(5) ?
C31 C32 C33 C28 . . . . 0.7(5) ?
C29 C28 C33 C32 . . . . -1.0(4) ?
C10 C28 C33 C32 . . . . -177.7(3) ?
C14 C15 C35 C40 . . . . -84.6(4) ?
C16 C15 C35 C40 . . . . 93.6(4) ?
C14 C15 C35 C36 . . . . 95.2(4) ?
C16 C15 C35 C36 . . . . -86.6(4) ?
C40 C35 C36 C37 . . . . 1.0(5) ?
C15 C35 C36 C37 . . . . -178.8(3) ?
C35 C36 C37 C38 . . . . -0.1(5) ?
C41 O3 C38 C39 . . . . 16.7(5) ?
C41 O3 C38 C37 . . . . -164.1(3) ?
C36 C37 C38 O3 . . . . -179.7(3) ?
C36 C37 C38 C39 . . . . -0.4(5) ?
O3 C38 C39 C40 . . . . 179.2(3) ?
C37 C38 C39 C40 . . . . 0.0(5) ?
C36 C35 C40 C39 . . . . -1.4(5) ?
C15 C35 C40 C39 . . . . 178.4(3) ?
C38 C39 C40 C35 . . . . 1.0(5) ?
C19 C20 C42 C47 . . . . -70.0(4) ?
C1 C20 C42 C47 . . . . 110.9(3) ?
C19 C20 C42 C43 . . . . 107.7(3) ?
C1 C20 C42 C43 . . . . -71.4(4) ?
C47 C42 C43 C44 . . . . 3.0(4) ?
C20 C42 C43 C44 . . . . -174.8(3) ?
C42 C43 C44 C45 . . . . -0.1(5) ?
C48 O4 C45 C46 . . . . 4.5(4) ?
C48 O4 C45 C44 . . . . -174.5(3) ?
C43 C44 C45 O4 . . . . 176.0(3) ?
C43 C44 C45 C46 . . . . -3.0(5) ?
O4 C45 C46 C47 . . . . -175.8(3) ?
C44 C45 C46 C47 . . . . 3.2(5) ?
C43 C42 C47 C46 . . . . -2.8(5) ?
C20 C42 C47 C46 . . . . 174.9(3) ?
C45 C46 C47 C42 . . . . -0.2(5) ?
O7 S1 C49 F1 . . . . 59.7(4) ?
O6 S1 C49 F1 . . . . -66.1(4) ?
O5 S1 C49 F1 . . . . 178.1(3) ?
O7 S1 C49 F2 . . . . -61.5(3) ?
O6 S1 C49 F2 . . . . 172.7(3) ?
O5 S1 C49 F2 . . . . 56.9(3) ?
O7 S1 C49 F3 . . . . 177.8(3) ?
O6 S1 C49 F3 . . . . 52.0(4) ?
O5 S1 C49 F3 . . . . -63.8(4) ?
