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#$Date: 2024-07-05 16:21:09 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132986.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_7132986
loop_
_publ_author_name
'Mobili, Riccardo'
'Preda, Giovanni'
'Dondi, Daniele'
'Monzani, Enrico'
'Vadivel, Dhanalakshmi'
'Massera, Chiara'
'Pasini, Dario'
'Amendola, Valeria'
_publ_section_title
;
 Triptycene-based diiron(II) mesocates: spin-crossover in solution.
;
_journal_issue                   42
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5522
_journal_page_last               5525
_journal_paper_doi               10.1039/d4cc00812j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'(C96 H60 Fe2 N18), 4(C F3 O3 S), (C4 H10 O), 4(H2 O), 5.5[C4H10O]'
_chemical_formula_sum            'C148 H188 F12 Fe2 N18 O28 S4'
_chemical_formula_weight         3135.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4651(5)
_cell_length_b                   23.3184(7)
_cell_length_c                   17.2067(5)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.43
_cell_measurement_theta_min      2.59
_cell_volume                     6550.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex III (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics
;
 Mercury CSD 2023.3.1 (Macrae et al., 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            183920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.439
_diffrn_reflns_theta_min         2.590
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14438
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1143P)²+3.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13322
_reflns_number_total             14438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00812j2.cif
_cod_data_source_block           Fecomplex
_cod_depositor_comments          'Adding full bibliography for 7132986.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7132986
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.83393(2) 0.48841(2) 0.73183(2) 0.02766(10) Uani 1 1 d . . . . .
N1A N 0.79970(11) 0.54095(7) 0.83157(10) 0.0334(4) Uani 1 1 d . . . . .
N2A N 0.73967(10) 0.43988(7) 0.77607(10) 0.0284(3) Uani 1 1 d . . . . .
N3A N 0.63649(11) 0.43814(8) 0.84802(10) 0.0340(4) Uani 1 1 d . . . . .
H3A H 0.604085 0.448930 0.882148 0.041 Uiso 1 1 calc R U . . .
N1B N 0.75330(11) 0.54041(7) 0.64463(11) 0.0354(4) Uani 1 1 d . . . . .
N2B N 0.83279(10) 0.44158(7) 0.62430(10) 0.0292(3) Uani 1 1 d . . . . .
N3B N 0.79227(11) 0.43765(8) 0.49501(10) 0.0352(4) Uani 1 1 d . . . . .
H3B H 0.768641 0.447738 0.448180 0.042 Uiso 1 1 calc R U . . .
N1C N 0.93865(12) 0.54785(7) 0.71786(10) 0.0351(4) Uani 1 1 d . . . . .
N2C N 0.93933(10) 0.44464(7) 0.79089(9) 0.0272(3) Uani 1 1 d . . . . .
N3C N 1.07574(10) 0.44090(7) 0.81583(10) 0.0309(3) Uani 1 1 d . . . . .
H3C H 1.127300 0.451256 0.817225 0.051(8) Uiso 1 1 calc R . . . .
C1A C 0.83393(16) 0.58977(9) 0.86054(13) 0.0414(5) Uani 1 1 d . . . . .
H1A H 0.878795 0.605105 0.837762 0.050 Uiso 1 1 calc R U . . .
C2A C 0.8067(2) 0.61891(11) 0.92238(15) 0.0543(7) Uani 1 1 d . . . . .
H2A H 0.832930 0.653263 0.941784 0.065 Uiso 1 1 calc R U . . .
C3A C 0.7422(2) 0.59785(14) 0.95489(18) 0.0648(8) Uani 1 1 d . . . . .
H3AA H 0.722645 0.617500 0.997131 0.078 Uiso 1 1 calc R U . . .
C4A C 0.70480(18) 0.54744(12) 0.92615(16) 0.0537(6) Uani 1 1 d . . . . .
H4A H 0.659527 0.531907 0.948094 0.064 Uiso 1 1 calc R U . . .
C5A C 0.73562(14) 0.52046(9) 0.86442(13) 0.0359(4) Uani 1 1 d . . . . .
C6A C 0.70297(13) 0.46641(9) 0.83006(12) 0.0318(4) Uani 1 1 d . . . . .
C7A C 0.69442(11) 0.39034(8) 0.75785(11) 0.0269(4) Uani 1 1 d . . . . .
C8A C 0.62878(12) 0.38907(8) 0.80280(11) 0.0298(4) Uani 1 1 d . . . . .
C9A C 0.57084(12) 0.34526(9) 0.79639(12) 0.0303(4) Uani 1 1 d . . . . .
H9A H 0.526153 0.345110 0.826197 0.036 Uiso 1 1 calc R U . . .
C10A C 0.58232(11) 0.30205(8) 0.74403(11) 0.0267(4) Uani 1 1 d . . . . .
C11A C 0.64955(11) 0.30216(8) 0.69993(11) 0.0254(3) Uani 1 1 d . . . . .
C12A C 0.70588(11) 0.34593(8) 0.70562(11) 0.0263(4) Uani 1 1 d . . . . .
H12A H 0.750388 0.346048 0.675588 0.032 Uiso 1 1 calc R U . . .
C13A C 0.50193(16) 0.250000 0.63832(16) 0.0284(5) Uani 1 2 d S T P . .
C14A C 0.42256(18) 0.250000 0.59973(19) 0.0350(6) Uani 1 2 d S T P . .
H14A H 0.377176 0.250000 0.628642 0.042 Uiso 1 2 calc R U P . .
C15A C 0.41013(19) 0.250000 0.5181(2) 0.0398(7) Uani 1 2 d S T P . .
H15A H 0.355876 0.250000 0.491414 0.048 Uiso 1 2 calc R U P . .
C16A C 0.4760(2) 0.250000 0.47535(19) 0.0411(7) Uani 1 2 d S T P . .
H16A H 0.466785 0.250000 0.419694 0.049 Uiso 1 2 calc R U P . .
C17A C 0.55561(19) 0.250000 0.51422(17) 0.0337(6) Uani 1 2 d S T P . .
H17A H 0.600965 0.250000 0.485266 0.040 Uiso 1 2 calc R U P . .
C18A C 0.56822(16) 0.250000 0.59524(16) 0.0274(5) Uani 1 2 d S T P . .
C19A C 0.52696(16) 0.250000 0.72696(16) 0.0275(5) Uani 1 2 d S T P . .
H19A H 0.479085 0.249999 0.757264 0.033 Uiso 1 2 calc R U P . .
C20A C 0.65053(15) 0.250000 0.64676(15) 0.0255(5) Uani 1 2 d S T P . .
H20A H 0.697971 0.250000 0.615890 0.031 Uiso 1 2 calc R U P . .
C1B C 0.71609(15) 0.59001(10) 0.65672(15) 0.0428(5) Uani 1 1 d . . . . .
H1B H 0.719441 0.604260 0.708762 0.051 Uiso 1 1 calc R U . . .
C2B C 0.67288(17) 0.62157(10) 0.59678(17) 0.0504(6) Uani 1 1 d . . . . .
H2B H 0.647444 0.656712 0.607679 0.061 Uiso 1 1 calc R U . . .
C3B C 0.66738(17) 0.60116(11) 0.52110(16) 0.0521(6) Uani 1 1 d . . . . .
H3BA H 0.638218 0.622139 0.479071 0.063 Uiso 1 1 calc R U . . .
C4B C 0.70481(16) 0.54977(11) 0.50707(15) 0.0464(5) Uani 1 1 d . . . . .
H4B H 0.701432 0.534572 0.455526 0.056 Uiso 1 1 calc R U . . .
C5B C 0.74758(13) 0.52089(9) 0.57045(13) 0.0353(4) Uani 1 1 d . . . . .
C6B C 0.79044(13) 0.46687(9) 0.56251(12) 0.0325(4) Uani 1 1 d . . . . .
C7B C 0.86363(12) 0.39178(8) 0.59491(11) 0.0282(4) Uani 1 1 d . . . . .
C8B C 0.83824(12) 0.38902(9) 0.51354(11) 0.0311(4) Uani 1 1 d . . . . .
C9B C 0.85943(12) 0.34411(9) 0.46660(11) 0.0314(4) Uani 1 1 d . . . . .
H9B H 0.841899 0.342846 0.411800 0.038 Uiso 1 1 calc R U . . .
C10B C 0.90728(12) 0.30179(8) 0.50460(11) 0.0290(4) Uani 1 1 d . . . . .
C11B C 0.93073(11) 0.30237(8) 0.58717(11) 0.0277(4) Uani 1 1 d . . . . .
C12B C 0.91018(11) 0.34710(8) 0.63326(11) 0.0275(4) Uani 1 1 d . . . . .
H12B H 0.926673 0.347697 0.688255 0.033 Uiso 1 1 calc R U . . .
C13B C 1.03226(18) 0.250000 0.48973(18) 0.0355(6) Uani 1 2 d S T P . .
C14B C 1.0924(2) 0.250000 0.4402(2) 0.0598(10) Uani 1 2 d S TU P . .
H14B H 1.077836 0.250000 0.384959 0.072 Uiso 1 2 calc R U P . .
C15B C 1.1736(3) 0.250000 0.4724(3) 0.0804(11) Uani 1 2 d S TU P . .
H15B H 1.215309 0.250000 0.439052 0.096 Uiso 1 2 calc R U P . .
C16B C 1.1949(3) 0.250000 0.5529(3) 0.0840(12) Uani 1 2 d S TU P . .
H16B H 1.251127 0.250000 0.574229 0.101 Uiso 1 2 calc R U P . .
C17B C 1.1352(2) 0.250000 0.6028(2) 0.0710(12) Uani 1 2 d S TU P . .
H17B H 1.149941 0.250000 0.658043 0.085 Uiso 1 2 calc R U P . .
C18B C 1.05425(18) 0.250000 0.57081(18) 0.0356(6) Uani 1 2 d S T P . .
C19B C 0.93973(17) 0.250000 0.46517(16) 0.0300(5) Uani 1 2 d S T P . .
H19B H 0.924388 0.250001 0.406994 0.036 Uiso 1 2 calc R U P . .
C20B C 0.98088(16) 0.250000 0.61656(15) 0.0274(5) Uani 1 2 d S T P . .
H20B H 0.996860 0.250000 0.674648 0.033 Uiso 1 2 calc R U P . .
C1C C 0.93611(17) 0.60041(10) 0.68636(14) 0.0444(5) Uani 1 1 d . . . . .
H1C H 0.884943 0.615080 0.662782 0.053 Uiso 1 1 calc R U . . .
C2C C 1.00587(18) 0.63443(10) 0.68692(16) 0.0501(6) Uani 1 1 d . . . . .
H2C H 1.001922 0.671601 0.664131 0.060 Uiso 1 1 calc R U . . .
C3C C 1.08001(18) 0.61386(11) 0.72053(15) 0.0481(6) Uani 1 1 d . . . . .
H3CA H 1.127822 0.636903 0.722532 0.058 Uiso 1 1 calc R U . . .
C4C C 1.08444(15) 0.55914(10) 0.75153(13) 0.0400(5) Uani 1 1 d . . . . .
H4C H 1.135371 0.543247 0.773660 0.048 Uiso 1 1 calc R U . . .
C5C C 1.01217(13) 0.52799(9) 0.74939(11) 0.0321(4) Uani 1 1 d . . . . .
C6C C 1.00938(12) 0.47111(8) 0.78480(11) 0.0294(4) Uani 1 1 d . . . . .
C7C C 0.96117(11) 0.39328(8) 0.82901(10) 0.0259(4) Uani 1 1 d . . . . .
C8C C 1.04727(12) 0.39079(8) 0.84486(11) 0.0281(4) Uani 1 1 d . . . . .
C9C C 1.08868(12) 0.34524(8) 0.88433(11) 0.0289(4) Uani 1 1 d . . . . .
H9C H 1.146747 0.344101 0.894841 0.035 Uiso 1 1 calc R U . . .
C10C C 1.04036(11) 0.30202(8) 0.90714(10) 0.0264(4) Uani 1 1 d . . . . .
C11C C 0.95316(11) 0.30264(7) 0.88970(10) 0.0250(3) Uani 1 1 d . . . . .
C12C C 0.91254(11) 0.34805(8) 0.85098(10) 0.0254(3) Uani 1 1 d . . . . .
H12C H 0.854522 0.348761 0.839673 0.030 Uiso 1 1 calc R U . . .
C13C C 1.02794(18) 0.250000 1.02768(16) 0.0306(5) Uani 1 2 d S T P . .
C14C C 1.0651(2) 0.250000 1.10450(18) 0.0394(7) Uani 1 2 d S T P . .
H14C H 1.123076 0.250000 1.116132 0.047 Uiso 1 2 calc R U P . .
C15C C 1.0160(3) 0.250000 1.16443(19) 0.0499(9) Uani 1 2 d S T P . .
H15C H 1.040542 0.250000 1.217547 0.060 Uiso 1 2 calc R U P . .
C16C C 0.9324(3) 0.250000 1.1472(2) 0.0537(9) Uani 1 2 d S T P . .
H16C H 0.899796 0.250000 1.188820 0.064 Uiso 1 2 calc R U P . .
C17C C 0.8940(2) 0.250000 1.06990(19) 0.0391(7) Uani 1 2 d S T P . .
H17C H 0.835928 0.250000 1.058722 0.047 Uiso 1 2 calc R U P . .
C18C C 0.94274(18) 0.250000 1.00977(16) 0.0301(5) Uani 1 2 d S T P . .
C19C C 1.07208(17) 0.250000 0.95458(15) 0.0277(5) Uani 1 2 d S T P . .
H19C H 1.133065 0.250000 0.967575 0.033 Uiso 1 2 calc R U P . .
C20C C 0.91376(16) 0.250000 0.92189(15) 0.0260(5) Uani 1 2 d S T P . .
H20C H 0.852710 0.250000 0.909587 0.031 Uiso 1 2 calc R U P . .
S1T S 0.30763(4) 0.42760(4) 0.80925(4) 0.05722(19) Uani 1 1 d . . . . .
O1T O 0.24258(18) 0.46360(13) 0.7736(2) 0.0520(8) Uani 0.657(4) 1 d . . P A 2
O2T O 0.2799(2) 0.39299(18) 0.8726(2) 0.0725(11) Uani 0.657(4) 1 d . . P A 2
O3T O 0.38594(19) 0.4458(2) 0.8185(3) 0.0851(14) Uani 0.657(4) 1 d . . P A 2
O1T' O 0.3542(5) 0.4802(4) 0.7656(5) 0.084(3) Uani 0.343(4) 1 d . . P A 1
O3T' O 0.3708(4) 0.4160(3) 0.8742(4) 0.072(2) Uani 0.343(4) 1 d . . P A 1
O2T' O 0.2388(4) 0.4527(5) 0.8322(7) 0.0953(9) Uani 0.343(4) 1 d . . P A 1
C1T C 0.3042(3) 0.3718(2) 0.7366(2) 0.0841(11) Uani 1 1 d . . . . .
F1T F 0.2314(4) 0.3445(2) 0.7203(4) 0.116(2) Uani 0.589(6) 1 d . . P B 2
F2T F 0.3235(4) 0.3912(3) 0.6681(2) 0.1180(6) Uani 0.589(6) 1 d . . P B 2
F3T F 0.3606(6) 0.3291(2) 0.7563(3) 0.103(2) Uani 0.589(6) 1 d . . P B 2
F1T' F 0.2565(6) 0.3895(6) 0.6784(4) 0.148(4) Uani 0.411(6) 1 d . . P B 1
F2T' F 0.2541(7) 0.3373(4) 0.7734(7) 0.155(4) Uani 0.411(6) 1 d . . P B 1
F3T' F 0.3659(10) 0.3556(6) 0.7273(8) 0.159(3) Uani 0.411(6) 1 d . . P B 1
S2T S 0.74474(6) 0.750000 0.73550(5) 0.0483(2) Uani 1 2 d S T P . .
O4T O 0.79241(15) 0.69897(9) 0.74941(13) 0.0680(6) Uani 1 1 d . . . . .
O5T O 0.68702(19) 0.750000 0.66504(17) 0.0617(7) Uani 1 2 d S T P . .
C2T C 0.6797(4) 0.750000 0.8103(4) 0.101(2) Uani 1 2 d S T P . .
F4T F 0.6332(2) 0.70328(19) 0.80544(19) 0.1519(9) Uani 1 1 d . . . . .
F5T F 0.7208(2) 0.750000 0.88354(17) 0.1039(12) Uani 1 2 d S T P . .
C3T C 0.6700(5) 0.2693(4) 0.3061(6) 0.120(3) Uani 0.5 1 d D U P C -2
F6T F 0.6840(8) 0.1766(4) 0.2913(11) 0.222(6) Uani 0.5 1 d D U P C -2
F7T F 0.6832(4) 0.2310(6) 0.3793(4) 0.200(7) Uani 0.5 1 d D U P C -2
F8T F 0.5934(3) 0.2389(13) 0.2815(6) 0.202(7) Uani 0.5 1 d D U P C -2
S3T S 0.74053(9) 0.27231(7) 0.25614(9) 0.0575(3) Uani 0.5 1 d D U P C -2
O6T O 0.7174(3) 0.2563(14) 0.1762(3) 0.095(4) Uani 0.5 1 d D U P C -2
O7T O 0.8166(2) 0.2545(8) 0.2963(2) 0.071(2) Uani 0.5 1 d D U P C -2
O8T O 0.7277(6) 0.3304(3) 0.2736(7) 0.131(4) Uani 0.5 1 d D U P C -2
O1W O 0.51642(13) 0.45699(11) 0.94478(13) 0.0666(6) Uani 1 1 d G . . . .
H1W H 0.480499 0.459912 0.909125 0.100 Uiso 1 1 d G U . . .
H2W H 0.514031 0.481373 0.978846 0.100 Uiso 0.5 1 d G U P . .
H2W' H 0.493300 0.436106 0.978184 0.100 Uiso 0.5 1 d G U P . .
O2W O 0.7303(2) 0.4474(2) 0.34010(11) 0.0788(14) Uani 0.692(9) 1 d G . P D 2
H3W H 0.747368 0.464362 0.306644 0.118 Uiso 0.692(9) 1 d G U P D 2
H4W H 0.717502 0.415542 0.319393 0.118 Uiso 0.692(9) 1 d G U P D 2
O2W' O 0.7102(4) 0.4659(2) 0.35302(17) 0.0788(14) Uani 0.308(9) 1 d G . P D 1
H5W H 0.680401 0.477217 0.309166 0.118 Uiso 0.308(9) 1 d G U P D 1
H6W H 0.722225 0.431090 0.340258 0.118 Uiso 0.308(9) 1 d G U P D 1
O1E O 0.9986(7) 0.4993(5) 0.4787(4) 0.086(3) Uani 0.5 1 d . . P E -1
C1E C 1.0365(9) 0.4803(10) 0.5511(8) 0.103(6) Uani 0.5 1 d . . P E -1
H1E H 0.995559 0.475464 0.587844 0.123 Uiso 0.5 1 calc R U P E -1
H2E H 1.077793 0.508685 0.573560 0.123 Uiso 0.5 1 calc R U P E -1
C3TE C 1.0772(8) 0.4241(6) 0.5387(9) 0.103(3) Uani 0.5 1 d . . P E -1
H3E H 1.104440 0.409794 0.588979 0.154 Uiso 0.5 1 calc R U P E -1
H4E H 1.035804 0.396274 0.516617 0.154 Uiso 0.5 1 calc R U P E -1
H5E H 1.117731 0.429371 0.502386 0.154 Uiso 0.5 1 calc R U P E -1
C3E C 0.9546(7) 0.5507(5) 0.4842(7) 0.083(4) Uani 0.5 1 d . . P E -1
H6E H 0.992957 0.581701 0.503595 0.100 Uiso 0.5 1 calc R U P E -1
H7E H 0.914959 0.545663 0.522349 0.100 Uiso 0.5 1 calc R U P E -1
C4E C 0.9101(6) 0.5671(4) 0.4070(6) 0.087(3) Uani 0.5 1 d . . P E -1
H8E H 0.879991 0.602816 0.412279 0.130 Uiso 0.5 1 calc R U P E -1
H9E H 0.949314 0.572588 0.369461 0.130 Uiso 0.5 1 calc R U P E -1
H10E H 0.871411 0.536594 0.388192 0.130 Uiso 0.5 1 calc R U P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N2A Fe1 N2B 96.43(6) . . ?
N2A Fe1 N2C 99.15(6) . . ?
N2B Fe1 N2C 94.70(6) . . ?
N2A Fe1 N1B 97.53(7) . . ?
N2B Fe1 N1B 76.04(7) . . ?
N2C Fe1 N1B 161.74(7) . . ?
N2A Fe1 N1A 75.54(6) . . ?
N2B Fe1 N1A 164.58(7) . . ?
N2C Fe1 N1A 99.53(6) . . ?
N1B Fe1 N1A 91.78(7) . . ?
N2A Fe1 N1C 164.96(7) . . ?
N2B Fe1 N1C 98.18(7) . . ?
N2C Fe1 N1C 76.13(6) . . ?
N1B Fe1 N1C 89.47(7) . . ?
N1A Fe1 N1C 91.01(7) . . ?
C1A N1A C5A 117.4(2) . . ?
C1A N1A Fe1 127.98(16) . . ?
C5A N1A Fe1 114.60(13) . . ?
C6A N2A C7A 105.46(16) . . ?
C6A N2A Fe1 114.85(13) . . ?
C7A N2A Fe1 138.84(13) . . ?
C6A N3A C8A 107.11(17) . . ?
C6A N3A H3A 126.4 . . ?
C8A N3A H3A 126.4 . . ?
C1B N1B C5B 117.55(19) . . ?
C1B N1B Fe1 127.63(16) . . ?
C5B N1B Fe1 114.61(14) . . ?
C6B N2B C7B 104.95(16) . . ?
C6B N2B Fe1 114.08(14) . . ?
C7B N2B Fe1 140.96(13) . . ?
C6B N3B C8B 106.81(16) . . ?
C6B N3B H3B 126.6 . . ?
C8B N3B H3B 126.6 . . ?
C1C N1C C5C 117.3(2) . . ?
C1C N1C Fe1 128.56(17) . . ?
C5C N1C Fe1 114.05(13) . . ?
C6C N2C C7C 105.32(16) . . ?
C6C N2C Fe1 113.51(12) . . ?
C7C N2C Fe1 140.80(13) . . ?
C6C N3C C8C 106.86(16) . . ?
C6C N3C H3C 126.6 . . ?
C8C N3C H3C 126.6 . . ?
N1A C1A C2A 122.7(2) . . ?
N1A C1A H1A 118.6 . . ?
C2A C1A H1A 118.6 . . ?
C3A C2A C1A 119.3(2) . . ?
C3A C2A H2A 120.4 . . ?
C1A C2A H2A 120.4 . . ?
C2A C3A C4A 119.7(3) . . ?
C2A C3A H3AA 120.2 . . ?
C4A C3A H3AA 120.2 . . ?
C3A C4A C5A 117.9(3) . . ?
C3A C4A H4A 121.1 . . ?
C5A C4A H4A 121.1 . . ?
N1A C5A C4A 123.0(2) . . ?
N1A C5A C6A 113.70(19) . . ?
C4A C5A C6A 123.2(2) . . ?
N2A C6A N3A 112.96(18) . . ?
N2A C6A C5A 120.53(19) . . ?
N3A C6A C5A 126.51(19) . . ?
N2A C7A C12A 130.35(18) . . ?
N2A C7A C8A 108.73(16) . . ?
C12A C7A C8A 120.92(17) . . ?
N3A C8A C9A 131.66(18) . . ?
N3A C8A C7A 105.73(17) . . ?
C9A C8A C7A 122.59(17) . . ?
C10A C9A C8A 115.88(17) . . ?
C10A C9A H9A 122.1 . . ?
C8A C9A H9A 122.1 . . ?
C9A C10A C11A 121.95(17) . . ?
C9A C10A C19A 125.30(18) . . ?
C11A C10A C19A 112.74(17) . . ?
C12A C11A C10A 121.92(17) . . ?
C12A C11A C20A 125.17(17) . . ?
C10A C11A C20A 112.90(17) . . ?
C11A C12A C7A 116.69(17) . . ?
C11A C12A H12A 121.7 . . ?
C7A C12A H12A 121.7 . . ?
C14A C13A C18A 119.9(3) . . ?
C14A C13A C19A 126.4(3) . . ?
C18A C13A C19A 113.7(2) . . ?
C13A C14A C15A 119.3(3) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 120.8(3) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C17A C16A C15A 119.8(3) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C18A C17A C16A 119.5(3) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C17A C18A C13A 120.6(3) . . ?
C17A C18A C20A 126.4(3) . . ?
C13A C18A C20A 112.9(2) . . ?
C10A C19A C10A 105.6(2) 4_565 . ?
C10A C19A C13A 105.64(15) 4_565 . ?
C10A C19A C13A 105.64(15) . . ?
C10A C19A H19A 113.1 4_565 . ?
C10A C19A H19A 113.1 . . ?
C13A C19A H19A 113.1 . . ?
C18A C20A C11A 105.78(14) . . ?
C18A C20A C11A 105.78(14) . 4_565 ?
C11A C20A C11A 106.0(2) . 4_565 ?
C18A C20A H20A 112.9 . . ?
C11A C20A H20A 112.9 . . ?
C11A C20A H20A 112.9 4_565 . ?
N1B C1B C2B 123.0(2) . . ?
N1B C1B H1B 118.5 . . ?
C2B C1B H1B 118.5 . . ?
C1B C2B C3B 119.0(2) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.5 . . ?
C2B C3B C4B 119.2(2) . . ?
C2B C3B H3BA 120.4 . . ?
C4B C3B H3BA 120.4 . . ?
C5B C4B C3B 118.3(2) . . ?
C5B C4B H4B 120.9 . . ?
C3B C4B H4B 120.9 . . ?
N1B C5B C4B 123.0(2) . . ?
N1B C5B C6B 113.91(18) . . ?
C4B C5B C6B 123.1(2) . . ?
N2B C6B N3B 113.30(18) . . ?
N2B C6B C5B 121.16(19) . . ?
N3B C6B C5B 125.54(19) . . ?
N2B C7B C12B 130.65(17) . . ?
N2B C7B C8B 108.95(16) . . ?
C12B C7B C8B 120.36(18) . . ?
N3B C8B C9B 130.96(18) . . ?
N3B C8B C7B 105.98(17) . . ?
C9B C8B C7B 123.06(18) . . ?
C10B C9B C8B 115.78(18) . . ?
C10B C9B H9B 122.1 . . ?
C8B C9B H9B 122.1 . . ?
C9B C10B C11B 122.18(18) . . ?
C9B C10B C19B 124.94(18) . . ?
C11B C10B C19B 112.88(18) . . ?
C12B C11B C10B 121.77(18) . . ?
C12B C11B C20B 125.34(18) . . ?
C10B C11B C20B 112.88(17) . . ?
C11B C12B C7B 116.75(17) . . ?
C11B C12B H12B 121.6 . . ?
C7B C12B H12B 121.6 . . ?
C14B C13B C18B 120.1(3) . . ?
C14B C13B C19B 126.6(3) . . ?
C18B C13B C19B 113.4(2) . . ?
C15B C14B C13B 119.0(4) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B H14B 120.5 . . ?
C14B C15B C16B 120.5(4) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B C17B 120.8(4) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C18B C17B C16B 118.7(4) . . ?
C18B C17B H17B 120.6 . . ?
C16B C17B H17B 120.6 . . ?
C17B C18B C13B 120.8(3) . . ?
C17B C18B C20B 125.8(3) . . ?
C13B C18B C20B 113.3(2) . . ?
C10B C19B C10B 105.6(2) . 4_565 ?
C10B C19B C13B 105.85(16) . . ?
C10B C19B C13B 105.85(16) 4_565 . ?
C10B C19B H19B 113.0 . . ?
C10B C19B H19B 113.0 4_565 . ?
C13B C19B H19B 113.0 . . ?
C11B C20B C11B 106.6(2) . 4_565 ?
C11B C20B C18B 105.08(15) . . ?
C11B C20B C18B 105.08(15) 4_565 . ?
C11B C20B H20B 113.1 . . ?
C11B C20B H20B 113.1 4_565 . ?
C18B C20B H20B 113.1 . . ?
N1C C1C C2C 122.4(2) . . ?
N1C C1C H1C 118.8 . . ?
C2C C1C H1C 118.8 . . ?
C3C C2C C1C 119.5(2) . . ?
C3C C2C H2C 120.3 . . ?
C1C C2C H2C 120.3 . . ?
C2C C3C C4C 119.1(2) . . ?
C2C C3C H3CA 120.4 . . ?
C4C C3C H3CA 120.4 . . ?
C3C C4C C5C 118.1(2) . . ?
C3C C4C H4C 121.0 . . ?
C5C C4C H4C 121.0 . . ?
N1C C5C C4C 123.64(19) . . ?
N1C C5C C6C 113.92(18) . . ?
C4C C5C C6C 122.4(2) . . ?
N2C C6C N3C 113.20(17) . . ?
N2C C6C C5C 122.03(18) . . ?
N3C C6C C5C 124.76(18) . . ?
N2C C7C C12C 130.69(17) . . ?
N2C C7C C8C 108.58(16) . . ?
C12C C7C C8C 120.72(17) . . ?
N3C C8C C9C 131.07(18) . . ?
N3C C8C C7C 106.03(16) . . ?
C9C C8C C7C 122.88(17) . . ?
C10C C9C C8C 115.77(17) . . ?
C10C C9C H9C 122.1 . . ?
C8C C9C H9C 122.1 . . ?
C9C C10C C11C 122.47(17) . . ?
C9C C10C C19C 124.70(18) . . ?
C11C C10C C19C 112.81(17) . . ?
C12C C11C C10C 121.40(17) . . ?
C12C C11C C20C 126.27(17) . . ?
C10C C11C C20C 112.26(17) . . ?
C11C C12C C7C 116.70(16) . . ?
C11C C12C H12C 121.6 . . ?
C7C C12C H12C 121.6 . . ?
C14C C13C C18C 121.2(3) . . ?
C14C C13C C19C 125.9(3) . . ?
C18C C13C C19C 112.9(2) . . ?
C13C C14C C15C 118.8(3) . . ?
C13C C14C H14C 120.6 . . ?
C15C C14C H14C 120.6 . . ?
C16C C15C C14C 120.2(3) . . ?
C16C C15C H15C 119.9 . . ?
C14C C15C H15C 119.9 . . ?
C15C C16C C17C 121.7(3) . . ?
C15C C16C H16C 119.2 . . ?
C17C C16C H16C 119.2 . . ?
C16C C17C C18C 118.3(3) . . ?
C16C C17C H17C 120.8 . . ?
C18C C17C H17C 120.8 . . ?
C17C C18C C13C 119.8(3) . . ?
C17C C18C C20C 127.0(3) . . ?
C13C C18C C20C 113.2(2) . . ?
C10C C19C C10C 106.2(2) 4_565 . ?
C10C C19C C13C 105.96(16) 4_565 . ?
C10C C19C C13C 105.96(16) . . ?
C10C C19C H19C 112.7 4_565 . ?
C10C C19C H19C 112.7 . . ?
C13C C19C H19C 112.7 . . ?
C18C C20C C11C 105.49(15) . . ?
C18C C20C C11C 105.49(15) . 4_565 ?
C11C C20C C11C 107.1(2) . 4_565 ?
C18C C20C H20C 112.7 . . ?
C11C C20C H20C 112.7 . . ?
C11C C20C H20C 112.7 4_565 . ?
O3T S1T O1T 121.1(2) . . ?
O2T' S1T O3T' 113.2(5) . . ?
O3T S1T O2T 117.9(3) . . ?
O1T S1T O2T 110.5(2) . . ?
O2T' S1T O1T' 105.0(6) . . ?
O3T' S1T O1T' 99.1(4) . . ?
O3T S1T C1T 104.7(3) . . ?
O2T' S1T C1T 123.6(4) . . ?
O1T S1T C1T 99.89(19) . . ?
O3T' S1T C1T 110.8(4) . . ?
O2T S1T C1T 97.6(2) . . ?
O1T' S1T C1T 101.1(4) . . ?
F3T' C1T F1T' 118.8(10) . . ?
F2T C1T F3T 103.4(5) . . ?
F2T C1T F1T 106.4(5) . . ?
F3T C1T F1T 105.2(6) . . ?
F3T' C1T F2T' 119.0(11) . . ?
F1T' C1T F2T' 102.2(8) . . ?
F3T' C1T S1T 113.3(7) . . ?
F1T' C1T S1T 106.0(6) . . ?
F2T C1T S1T 112.1(4) . . ?
F3T C1T S1T 113.1(3) . . ?
F1T C1T S1T 115.5(4) . . ?
F2T' C1T S1T 94.0(5) . . ?
O4T S2T O4T 112.82(19) 4_575 . ?
O4T S2T O5T 115.42(10) 4_575 . ?
O4T S2T O5T 115.42(10) . . ?
O4T S2T C2T 104.36(15) 4_575 . ?
O4T S2T C2T 104.36(15) . . ?
O5T S2T C2T 102.5(2) . . ?
F4T C2T F4T 110.2(6) 4_575 . ?
F4T C2T F5T 105.9(4) 4_575 . ?
F4T C2T F5T 105.9(4) . . ?
F4T C2T S2T 110.5(3) 4_575 . ?
F4T C2T S2T 110.5(3) . . ?
F5T C2T S2T 113.6(4) . . ?
F7T C3T F8T 88.8(11) . . ?
F7T C3T F6T 61.1(7) . . ?
F8T C3T F6T 65.6(11) . . ?
F7T C3T S3T 116.7(6) . . ?
F8T C3T S3T 123.2(8) . . ?
F6T C3T S3T 83.2(6) . . ?
O7T S3T O6T 120.2(8) . . ?
O7T S3T O8T 109.0(8) . . ?
O6T S3T O8T 115.3(13) . . ?
O7T S3T C3T 113.6(4) . . ?
O6T S3T C3T 113.7(5) . . ?
O8T S3T C3T 77.2(6) . . ?
H1W O1W H2W 113.0 . . ?
H1W O1W H2W' 102.1 . . ?
H2W O1W H2W' 81.5 . . ?
H3W O2W H4W 103.3 . . ?
H5W O2W' H6W 100.5 . . ?
C1E O1E C3E 112.6(7) . . ?
O1E C1E C3TE 107.9(11) . . ?
O1E C1E H1E 110.1 . . ?
C3TE C1E H1E 110.1 . . ?
O1E C1E H2E 110.1 . . ?
C3TE C1E H2E 110.1 . . ?
H1E C1E H2E 108.4 . . ?
C1E C3TE H3E 109.5 . . ?
C1E C3TE H4E 109.5 . . ?
H3E C3TE H4E 109.5 . . ?
C1E C3TE H5E 109.5 . . ?
H3E C3TE H5E 109.5 . . ?
H4E C3TE H5E 109.5 . . ?
O1E C3E C4E 110.9(9) . . ?
O1E C3E H6E 109.4 . . ?
C4E C3E H6E 109.4 . . ?
O1E C3E H7E 109.4 . . ?
C4E C3E H7E 109.4 . . ?
H6E C3E H7E 108.0 . . ?
C3E C4E H8E 109.5 . . ?
C3E C4E H9E 109.5 . . ?
H8E C4E H9E 109.5 . . ?
C3E C4E H10E 109.5 . . ?
H8E C4E H10E 109.5 . . ?
H9E C4E H10E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2A 2.1392(17) . ?
Fe1 N2B 2.1466(17) . ?
Fe1 N2C 2.1512(16) . ?
Fe1 N1B 2.2285(18) . ?
Fe1 N1A 2.2394(18) . ?
Fe1 N1C 2.2492(18) . ?
N1A C1A 1.338(3) . ?
N1A C5A 1.348(3) . ?
N2A C6A 1.325(3) . ?
N2A C7A 1.388(2) . ?
N3A C6A 1.348(3) . ?
N3A C8A 1.380(2) . ?
N3A H3A 0.8800 . ?
N1B C1B 1.338(3) . ?
N1B C5B 1.347(3) . ?
N2B C6B 1.331(3) . ?
N2B C7B 1.389(3) . ?
N3B C6B 1.350(3) . ?
N3B C8B 1.378(3) . ?
N3B H3B 0.8800 . ?
N1C C1C 1.339(3) . ?
N1C C5C 1.343(3) . ?
N2C C6C 1.324(3) . ?
N2C C7C 1.390(2) . ?
N3C C6C 1.350(3) . ?
N3C C8C 1.377(2) . ?
N3C H3C 0.8800 . ?
C1A C2A 1.385(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.355(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.386(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.464(3) . ?
C7A C12A 1.400(3) . ?
C7A C8A 1.409(3) . ?
C8A C9A 1.392(3) . ?
C9A C10A 1.381(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.421(3) . ?
C10A C19A 1.523(2) . ?
C11A C12A 1.374(3) . ?
C11A C20A 1.523(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.387(4) . ?
C13A C18A 1.397(4) . ?
C13A C19A 1.527(4) . ?
C14A C15A 1.392(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.383(4) . ?
C17A H17A 0.9500 . ?
C18A C20A 1.520(4) . ?
C19A H19A 1.0000 . ?
C20A H20A 1.0000 . ?
C1B C2B 1.386(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.378(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.383(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.393(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.459(3) . ?
C7B C12B 1.406(3) . ?
C7B C8B 1.410(3) . ?
C8B C9B 1.394(3) . ?
C9B C10B 1.374(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.423(3) . ?
C10B C19B 1.516(2) . ?
C11B C12B 1.379(3) . ?
C11B C20B 1.523(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.387(4) . ?
C13B C18B 1.395(4) . ?
C13B C19B 1.527(4) . ?
C14B C15B 1.380(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.387(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.374(5) . ?
C17B H17B 0.9500 . ?
C18B C20B 1.525(4) . ?
C19B H19B 1.0000 . ?
C20B H20B 1.0000 . ?
C1C C2C 1.395(4) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.368(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.381(3) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.391(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.463(3) . ?
C7C C12C 1.405(3) . ?
C7C C8C 1.410(3) . ?
C8C C9C 1.391(3) . ?
C9C C10C 1.372(3) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.428(3) . ?
C10C C19C 1.516(2) . ?
C11C C12C 1.377(2) . ?
C11C C20C 1.526(2) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.382(4) . ?
C13C C18C 1.397(4) . ?
C13C C19C 1.532(4) . ?
C14C C15C 1.390(5) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.370(6) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.396(5) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.390(4) . ?
C17C H17C 0.9500 . ?
C18C C20C 1.525(4) . ?
C19C H19C 1.0000 . ?
C20C H20C 1.0000 . ?
S1T O3T 1.347(3) . ?
S1T O2T' 1.378(7) . ?
S1T O1T 1.434(3) . ?
S1T O3T' 1.451(6) . ?
S1T O2T 1.476(3) . ?
S1T O1T' 1.675(7) . ?
S1T C1T 1.801(5) . ?
C1T F3T' 1.115(14) . ?
C1T F1T' 1.259(9) . ?
C1T F2T 1.340(6) . ?
C1T F3T 1.374(7) . ?
C1T F1T 1.353(7) . ?
C1T F2T' 1.365(10) . ?
S2T O4T 1.428(2) 4_575 ?
S2T O4T 1.428(2) . ?
S2T O5T 1.440(3) . ?
S2T C2T 1.778(6) . ?
C2T F4T 1.328(4) 4_575 ?
C2T F4T 1.328(4) . ?
C2T F5T 1.350(7) . ?
C3T F7T 1.536(12) . ?
C3T F8T 1.461(18) . ?
C3T F6T 2.191(16) . ?
C3T S3T 1.533(9) . ?
S3T O7T 1.412(7) . ?
S3T O6T 1.428(9) . ?
S3T O8T 1.410(8) . ?
O1W H1W 0.7978 . ?
O1W H2W 0.8212 . ?
O1W H2W' 0.8771 . ?
O2W H3W 0.7808 . ?
O2W H4W 0.8384 . ?
O2W' H5W 0.8853 . ?
O2W' H6W 0.8700 . ?
O1E C1E 1.39(2) . ?
O1E C3E 1.41(2) . ?
C1E C3TE 1.50(3) . ?
C1E H1E 0.9900 . ?
C1E H2E 0.9900 . ?
C3TE H3E 0.9800 . ?
C3TE H4E 0.9800 . ?
C3TE H5E 0.9800 . ?
C3E C4E 1.482(17) . ?
C3E H6E 0.9900 . ?
C3E H7E 0.9900 . ?
C4E H8E 0.9800 . ?
C4E H9E 0.9800 . ?
C4E H10E 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
C5A N1A C1A C2A 0.7(3) . . . . ?
Fe1 N1A C1A C2A 179.32(19) . . . . ?
N1A C1A C2A C3A -0.7(4) . . . . ?
C1A C2A C3A C4A 0.4(5) . . . . ?
C2A C3A C4A C5A 0.0(5) . . . . ?
C1A N1A C5A C4A -0.3(3) . . . . ?
Fe1 N1A C5A C4A -179.2(2) . . . . ?
C1A N1A C5A C6A -178.95(18) . . . . ?
Fe1 N1A C5A C6A 2.2(2) . . . . ?
C3A C4A C5A N1A 0.0(4) . . . . ?
C3A C4A C5A C6A 178.5(3) . . . . ?
C7A N2A C6A N3A -0.6(2) . . . . ?
Fe1 N2A C6A N3A 170.87(13) . . . . ?
C7A N2A C6A C5A 178.81(18) . . . . ?
Fe1 N2A C6A C5A -9.7(2) . . . . ?
C8A N3A C6A N2A 0.3(2) . . . . ?
C8A N3A C6A C5A -179.1(2) . . . . ?
N1A C5A C6A N2A 4.9(3) . . . . ?
C4A C5A C6A N2A -173.7(2) . . . . ?
N1A C5A C6A N3A -175.8(2) . . . . ?
C4A C5A C6A N3A 5.6(4) . . . . ?
C6A N2A C7A C12A -178.9(2) . . . . ?
Fe1 N2A C7A C12A 12.9(3) . . . . ?
C6A N2A C7A C8A 0.7(2) . . . . ?
Fe1 N2A C7A C8A -167.53(15) . . . . ?
C6A N3A C8A C9A -178.6(2) . . . . ?
C6A N3A C8A C7A 0.1(2) . . . . ?
N2A C7A C8A N3A -0.5(2) . . . . ?
C12A C7A C8A N3A 179.10(17) . . . . ?
N2A C7A C8A C9A 178.37(18) . . . . ?
C12A C7A C8A C9A -2.0(3) . . . . ?
N3A C8A C9A C10A 179.8(2) . . . . ?
C7A C8A C9A C10A 1.2(3) . . . . ?
C8A C9A C10A C11A 0.5(3) . . . . ?
C8A C9A C10A C19A -179.79(19) . . . . ?
C9A C10A C11A C12A -1.5(3) . . . . ?
C19A C10A C11A C12A 178.74(17) . . . . ?
C9A C10A C11A C20A 179.28(18) . . . . ?
C19A C10A C11A C20A -0.5(2) . . . . ?
C10A C11A C12A C7A 0.7(3) . . . . ?
C20A C11A C12A C7A 179.86(18) . . . . ?
N2A C7A C12A C11A -179.53(18) . . . . ?
C8A C7A C12A C11A 1.0(3) . . . . ?
C18A C13A C14A C15A 0.000(1) . . . . ?
C19A C13A C14A C15A 180.000(1) . . . . ?
C13A C14A C15A C16A 0.000(1) . . . . ?
C14A C15A C16A C17A 0.000(1) . . . . ?
C15A C16A C17A C18A 0.000(1) . . . . ?
C16A C17A C18A C13A 0.000(1) . . . . ?
C16A C17A C18A C20A 180.000(1) . . . . ?
C14A C13A C18A C17A 0.000(1) . . . . ?
C19A C13A C18A C17A 180.000(1) . . . . ?
C14A C13A C18A C20A 180.000(1) . . . . ?
C19A C13A C18A C20A 0.000(1) . . . . ?
C9A C10A C19A C10A -123.09(19) . . . 4_565 ?
C11A C10A C19A C10A 56.7(3) . . . 4_565 ?
C9A C10A C19A C13A 125.3(2) . . . . ?
C11A C10A C19A C13A -55.0(2) . . . . ?
C14A C13A C19A C10A 124.18(13) . . . 4_565 ?
C18A C13A C19A C10A -55.82(13) . . . 4_565 ?
C14A C13A C19A C10A -124.18(13) . . . . ?
C18A C13A C19A C10A 55.82(13) . . . . ?
C17A C18A C20A C11A 123.94(13) . . . . ?
C13A C18A C20A C11A -56.06(13) . . . . ?
C17A C18A C20A C11A -123.94(13) . . . 4_565 ?
C13A C18A C20A C11A 56.06(13) . . . 4_565 ?
C12A C11A C20A C18A -122.9(2) . . . . ?
C10A C11A C20A C18A 56.3(2) . . . . ?
C12A C11A C20A C11A 125.09(18) . . . 4_565 ?
C10A C11A C20A C11A -55.7(2) . . . 4_565 ?
C5B N1B C1B C2B -0.2(4) . . . . ?
Fe1 N1B C1B C2B 174.13(19) . . . . ?
N1B C1B C2B C3B 0.3(4) . . . . ?
C1B C2B C3B C4B 0.2(4) . . . . ?
C2B C3B C4B C5B -0.7(4) . . . . ?
C1B N1B C5B C4B -0.3(3) . . . . ?
Fe1 N1B C5B C4B -175.38(19) . . . . ?
C1B N1B C5B C6B 179.5(2) . . . . ?
Fe1 N1B C5B C6B 4.4(2) . . . . ?
C3B C4B C5B N1B 0.8(4) . . . . ?
C3B C4B C5B C6B -179.0(2) . . . . ?
C7B N2B C6B N3B -0.8(2) . . . . ?
Fe1 N2B C6B N3B 178.25(14) . . . . ?
C7B N2B C6B C5B 179.30(18) . . . . ?
Fe1 N2B C6B C5B -1.7(2) . . . . ?
C8B N3B C6B N2B 0.9(2) . . . . ?
C8B N3B C6B C5B -179.2(2) . . . . ?
N1B C5B C6B N2B -2.0(3) . . . . ?
C4B C5B C6B N2B 177.8(2) . . . . ?
N1B C5B C6B N3B 178.1(2) . . . . ?
C4B C5B C6B N3B -2.1(4) . . . . ?
C6B N2B C7B C12B -177.3(2) . . . . ?
Fe1 N2B C7B C12B 4.1(3) . . . . ?
C6B N2B C7B C8B 0.4(2) . . . . ?
Fe1 N2B C7B C8B -178.22(16) . . . . ?
C6B N3B C8B C9B 179.8(2) . . . . ?
C6B N3B C8B C7B -0.6(2) . . . . ?
N2B C7B C8B N3B 0.1(2) . . . . ?
C12B C7B C8B N3B 178.05(17) . . . . ?
N2B C7B C8B C9B 179.78(18) . . . . ?
C12B C7B C8B C9B -2.3(3) . . . . ?
N3B C8B C9B C10B 179.6(2) . . . . ?
C7B C8B C9B C10B 0.1(3) . . . . ?
C8B C9B C10B C11B 2.7(3) . . . . ?
C8B C9B C10B C19B -178.03(19) . . . . ?
C9B C10B C11B C12B -3.4(3) . . . . ?
C19B C10B C11B C12B 177.27(18) . . . . ?
C9B C10B C11B C20B 177.76(18) . . . . ?
C19B C10B C11B C20B -1.6(2) . . . . ?
C10B C11B C12B C7B 1.0(3) . . . . ?
C20B C11B C12B C7B 179.75(18) . . . . ?
N2B C7B C12B C11B 179.07(19) . . . . ?
C8B C7B C12B C11B 1.6(3) . . . . ?
C18B C13B C14B C15B 0.000(1) . . . . ?
C19B C13B C14B C15B 180.000(1) . . . . ?
C13B C14B C15B C16B 0.000(1) . . . . ?
C14B C15B C16B C17B 0.000(1) . . . . ?
C15B C16B C17B C18B 0.000(1) . . . . ?
C16B C17B C18B C13B 0.000(1) . . . . ?
C16B C17B C18B C20B 180.000(1) . . . . ?
C14B C13B C18B C17B 0.000(1) . . . . ?
C19B C13B C18B C17B 180.000(1) . . . . ?
C14B C13B C18B C20B 180.000(1) . . . . ?
C19B C13B C18B C20B 0.000(1) . . . . ?
C9B C10B C19B C10B -121.92(19) . . . 4_565 ?
C11B C10B C19B C10B 57.4(3) . . . 4_565 ?
C9B C10B C19B C13B 126.1(2) . . . . ?
C11B C10B C19B C13B -54.6(2) . . . . ?
C14B C13B C19B C10B -124.11(14) . . . . ?
C18B C13B C19B C10B 55.89(14) . . . . ?
C14B C13B C19B C10B 124.10(14) . . . 4_565 ?
C18B C13B C19B C10B -55.90(14) . . . 4_565 ?
C12B C11B C20B C11B 126.89(18) . . . 4_565 ?
C10B C11B C20B C11B -54.3(3) . . . 4_565 ?
C12B C11B C20B C18B -121.9(2) . . . . ?
C10B C11B C20B C18B 56.9(2) . . . . ?
C17B C18B C20B C11B 123.87(13) . . . . ?
C13B C18B C20B C11B -56.13(13) . . . . ?
C17B C18B C20B C11B -123.87(13) . . . 4_565 ?
C13B C18B C20B C11B 56.13(13) . . . 4_565 ?
C5C N1C C1C C2C -1.2(3) . . . . ?
Fe1 N1C C1C C2C 174.95(18) . . . . ?
N1C C1C C2C C3C 0.1(4) . . . . ?
C1C C2C C3C C4C 1.6(4) . . . . ?
C2C C3C C4C C5C -2.1(4) . . . . ?
C1C N1C C5C C4C 0.7(3) . . . . ?
Fe1 N1C C5C C4C -176.08(17) . . . . ?
C1C N1C C5C C6C 178.09(19) . . . . ?
Fe1 N1C C5C C6C 1.4(2) . . . . ?
C3C C4C C5C N1C 1.0(3) . . . . ?
C3C C4C C5C C6C -176.2(2) . . . . ?
C7C N2C C6C N3C 0.2(2) . . . . ?
Fe1 N2C C6C N3C -174.35(13) . . . . ?
C7C N2C C6C C5C -178.36(17) . . . . ?
Fe1 N2C C6C C5C 7.1(2) . . . . ?
C8C N3C C6C N2C -0.3(2) . . . . ?
C8C N3C C6C C5C 178.30(18) . . . . ?
N1C C5C C6C N2C -5.8(3) . . . . ?
C4C C5C C6C N2C 171.7(2) . . . . ?
N1C C5C C6C N3C 175.82(18) . . . . ?
C4C C5C C6C N3C -6.7(3) . . . . ?
C6C N2C C7C C12C -179.76(19) . . . . ?
Fe1 N2C C7C C12C -7.6(3) . . . . ?
C6C N2C C7C C8C -0.1(2) . . . . ?
Fe1 N2C C7C C8C 172.01(15) . . . . ?
C6C N3C C8C C9C -178.2(2) . . . . ?
C6C N3C C8C C7C 0.2(2) . . . . ?
N2C C7C C8C N3C 0.0(2) . . . . ?
C12C C7C C8C N3C 179.66(16) . . . . ?
N2C C7C C8C C9C 178.47(17) . . . . ?
C12C C7C C8C C9C -1.8(3) . . . . ?
N3C C8C C9C C10C 178.31(19) . . . . ?
C7C C8C C9C C10C 0.2(3) . . . . ?
C8C C9C C10C C11C 1.8(3) . . . . ?
C8C C9C C10C C19C -176.53(18) . . . . ?
C9C C10C C11C C12C -2.2(3) . . . . ?
C19C C10C C11C C12C 176.24(17) . . . . ?
C9C C10C C11C C20C -179.62(18) . . . . ?
C19C C10C C11C C20C -1.1(2) . . . . ?
C10C C11C C12C C7C 0.6(3) . . . . ?
C20C C11C C12C C7C 177.55(18) . . . . ?
N2C C7C C12C C11C -179.01(18) . . . . ?
C8C C7C C12C C11C 1.4(3) . . . . ?
C18C C13C C14C C15C 0.000(2) . . . . ?
C19C C13C C14C C15C 180.000(1) . . . . ?
C13C C14C C15C C16C 0.000(2) . . . . ?
C14C C15C C16C C17C 0.000(2) . . . . ?
C15C C16C C17C C18C 0.000(2) . . . . ?
C16C C17C C18C C13C 0.000(2) . . . . ?
C16C C17C C18C C20C 180.000(1) . . . . ?
C14C C13C C18C C17C 0.000(2) . . . . ?
C19C C13C C18C C17C 180.000(1) . . . . ?
C14C C13C C18C C20C 180.000(1) . . . . ?
C19C C13C C18C C20C 0.000(1) . . . . ?
C9C C10C C19C C10C -124.41(18) . . . 4_565 ?
C11C C10C C19C C10C 57.2(3) . . . 4_565 ?
C9C C10C C19C C13C 123.2(2) . . . . ?
C11C C10C C19C C13C -55.3(2) . . . . ?
C14C C13C C19C C10C 123.70(13) . . . 4_565 ?
C18C C13C C19C C10C -56.30(13) . . . 4_565 ?
C14C C13C C19C C10C -123.70(13) . . . . ?
C18C C13C C19C C10C 56.30(13) . . . . ?
C17C C18C C20C C11C 123.40(13) . . . . ?
C13C C18C C20C C11C -56.60(13) . . . . ?
C17C C18C C20C C11C -123.40(13) . . . 4_565 ?
C13C C18C C20C C11C 56.60(13) . . . 4_565 ?
C12C C11C C20C C18C -120.2(2) . . . . ?
C10C C11C C20C C18C 57.0(2) . . . . ?
C12C C11C C20C C11C 127.72(18) . . . 4_565 ?
C10C C11C C20C C11C -55.1(2) . . . 4_565 ?
O2T' S1T C1T F3T' -178.0(12) . . . . ?
O3T' S1T C1T F3T' -38.8(11) . . . . ?
O1T' S1T C1T F3T' 65.5(11) . . . . ?
O2T' S1T C1T F1T' 50.0(9) . . . . ?
O3T' S1T C1T F1T' -170.8(7) . . . . ?
O1T' S1T C1T F1T' -66.5(7) . . . . ?
O3T S1T C1T F2T -61.3(5) . . . . ?
O1T S1T C1T F2T 64.7(4) . . . . ?
O2T S1T C1T F2T 177.2(4) . . . . ?
O3T S1T C1T F3T 55.2(6) . . . . ?
O1T S1T C1T F3T -178.8(5) . . . . ?
O2T S1T C1T F3T -66.3(5) . . . . ?
O3T S1T C1T F1T 176.6(5) . . . . ?
O1T S1T C1T F1T -57.4(5) . . . . ?
O2T S1T C1T F1T 55.1(5) . . . . ?
O2T' S1T C1T F2T' -53.9(9) . . . . ?
O3T' S1T C1T F2T' 85.3(7) . . . . ?
O1T' S1T C1T F2T' -170.4(6) . . . . ?
O4T S2T C2T F4T 59.5(4) 4_575 . . 4_575 ?
O4T S2T C2T F4T 178.2(3) . . . 4_575 ?
O5T S2T C2T F4T -61.1(3) . . . 4_575 ?
O4T S2T C2T F4T -178.2(3) 4_575 . . . ?
O4T S2T C2T F4T -59.5(4) . . . . ?
O5T S2T C2T F4T 61.2(3) . . . . ?
O4T S2T C2T F5T -59.31(10) 4_575 . . . ?
O4T S2T C2T F5T 59.30(10) . . . . ?
O5T S2T C2T F5T 180.000(1) . . . . ?
F7T C3T S3T O7T -19.0(12) . . . . ?
F8T C3T S3T O7T -126.6(16) . . . . ?
F6T C3T S3T O7T -71.7(10) . . . . ?
F7T C3T S3T O6T 123.3(15) . . . . ?
F8T C3T S3T O6T 16(2) . . . . ?
F6T C3T S3T O6T 70.6(14) . . . . ?
F7T C3T S3T O8T -124.4(9) . . . . ?
F8T C3T S3T O8T 128.0(15) . . . . ?
F6T C3T S3T O8T -177.1(5) . . . . ?
C3E O1E C1E C3TE 176.8(10) . . . . ?
C1E O1E C3E C4E -175.8(7) . . . . ?
