#------------------------------------------------------------------------------
#$Date: 2018-08-22 02:54:18 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302289.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_4302289
loop_
_publ_author_name
'Chiang, Karen P.'
'Barrett, Pamela M.'
'Ding, Feizhi'
'Smith, Jeremy M.'
'Kingsley, Savariraj'
'Brennessel, William W.'
'Clark, Meghan M.'
'Lachicotte, Rene J.'
'Holland, Patrick L.'
_publ_section_title
;
 Ligand Dependence of Binding to Three-Coordinate Fe(II) Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5106
_journal_page_last               5116
_journal_paper_doi               10.1021/ic802440h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H65 Fe N3 O S'
_chemical_formula_sum            'C44 H65 Fe N3 O S'
_chemical_formula_weight         739.90
_chemical_name_common            holkc01
_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                102.907(2)
_cell_angle_beta                 99.220(2)
_cell_angle_gamma                94.130(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3921(12)
_cell_length_b                   12.4143(14)
_cell_length_c                   17.392(2)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      2.44
_cell_volume                     2145.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38477
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         14800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0431
_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)+(0.0468P)²+0.2516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                10709
_reflns_number_total             14800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802440h_si_001_6.cif
_cod_data_source_block           holkc01
_cod_database_code               4302289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.763566(19) 0.699924(15) 0.709171(11) 0.01465(5) Uani 1 1 d . . .
S1 S 0.92761(4) 0.64889(3) 0.63986(2) 0.02300(8) Uani 1 1 d . . .
O15 O 0.58276(9) 0.62670(8) 0.64197(6) 0.0200(2) Uani 1 1 d . . .
N11 N 0.76218(11) 0.64013(9) 0.80786(7) 0.0159(2) Uani 1 1 d . . .
N21 N 0.71988(10) 0.85293(9) 0.75928(6) 0.0144(2) Uani 1 1 d . . .
N15 N 0.36961(12) 0.57373(11) 0.64368(8) 0.0268(3) Uani 1 1 d . . .
C11 C 0.66206(15) 0.63246(13) 0.93352(9) 0.0239(3) Uani 1 1 d . . .
C12 C 0.84229(14) 0.55080(11) 0.81104(8) 0.0177(3) Uani 1 1 d . . .
C13 C 0.74516(13) 0.92988(10) 0.71136(8) 0.0162(2) Uani 1 1 d . . .
C14 C 0.91390(14) 0.69209(12) 0.54885(9) 0.0212(3) Uani 1 1 d . . .
C15 C 0.48697(14) 0.62628(12) 0.67671(9) 0.0218(3) Uani 1 1 d . . .
H15A H 0.4994 0.6668 0.7311 0.026 Uiso 1 1 calc R . .
C21 C 0.69867(13) 0.68661(11) 0.86563(8) 0.0172(3) Uani 1 1 d . . .
C22 C 0.79569(15) 0.44121(11) 0.76661(8) 0.0209(3) Uani 1 1 d . . .
C23 C 0.87572(14) 0.97558(11) 0.71711(8) 0.0199(3) Uani 1 1 d . . .
C24 C 0.83094(17) 0.76806(13) 0.52900(9) 0.0299(3) Uani 1 1 d . . .
H24A H 0.7818 0.8036 0.5670 0.036 Uiso 1 1 calc R . .
C25 C 0.34024(16) 0.51019(15) 0.56082(10) 0.0345(4) Uani 1 1 d . . .
H25A H 0.4184 0.5153 0.5364 0.052 Uiso 1 1 calc R . .
H25B H 0.2687 0.5402 0.5312 0.052 Uiso 1 1 calc R . .
H25C H 0.3138 0.4321 0.5590 0.052 Uiso 1 1 calc R . .
C31 C 0.65070(13) 0.79020(11) 0.86807(8) 0.0175(3) Uani 1 1 d . . .
H31A H 0.5939 0.8076 0.9057 0.021 Uiso 1 1 calc R . .
C32 C 0.87968(16) 0.35832(12) 0.76834(9) 0.0267(3) Uani 1 1 d . . .
H32A H 0.8489 0.2842 0.7394 0.032 Uiso 1 1 calc R . .
C33 C 0.90119(16) 1.04484(12) 0.66726(10) 0.0267(3) Uani 1 1 d . . .
H33A H 0.9884 1.0775 0.6717 0.032 Uiso 1 1 calc R . .
C34 C 0.8185(2) 0.79319(15) 0.45431(11) 0.0398(4) Uani 1 1 d . . .
H34A H 0.7609 0.8454 0.4418 0.048 Uiso 1 1 calc R . .
C35 C 0.26427(18) 0.5752(2) 0.68997(12) 0.0555(6) Uani 1 1 d . . .
H35A H 0.2964 0.6194 0.7448 0.083 Uiso 1 1 calc R . .
H35B H 0.2349 0.4989 0.6914 0.083 Uiso 1 1 calc R . .
H35C H 0.1907 0.6081 0.6649 0.083 Uiso 1 1 calc R . .
C41 C 0.66937(12) 0.87407(11) 0.82606(8) 0.0153(2) Uani 1 1 d . . .
C42 C 1.00574(17) 0.38182(13) 0.81102(9) 0.0295(3) Uani 1 1 d . . .
H42A H 1.0611 0.3243 0.8117 0.035 Uiso 1 1 calc R . .
C43 C 0.80267(17) 1.06737(12) 0.61125(10) 0.0284(3) Uani 1 1 d . . .
H43A H 0.8218 1.1160 0.5784 0.034 Uiso 1 1 calc R . .
C44 C 0.8894(2) 0.74283(14) 0.39808(10) 0.0375(4) Uani 1 1 d . . .
H44A H 0.8791 0.7588 0.3466 0.045 Uiso 1 1 calc R . .
C51 C 0.62178(14) 0.98630(11) 0.86569(8) 0.0192(3) Uani 1 1 d . . .
C52 C 1.05150(16) 0.48944(13) 0.85292(9) 0.0257(3) Uani 1 1 d . . .
H52A H 1.1392 0.5054 0.8816 0.031 Uiso 1 1 calc R . .
C53 C 0.67635(16) 1.01840(12) 0.60366(9) 0.0240(3) Uani 1 1 d . . .
H53A H 0.6093 1.0326 0.5643 0.029 Uiso 1 1 calc R . .
C54 C 0.97504(17) 0.66918(15) 0.41762(10) 0.0345(4) Uani 1 1 d . . .
H54A H 1.0254 0.6353 0.3798 0.041 Uiso 1 1 calc R . .
C61 C 0.51279(17) 0.60220(18) 0.91439(14) 0.0478(5) Uani 1 1 d . . .
H61A H 0.4884 0.5480 0.8626 0.072 Uiso 1 1 calc R . .
H61B H 0.4697 0.6693 0.9120 0.072 Uiso 1 1 calc R . .
H61C H 0.4850 0.5699 0.9564 0.072 Uiso 1 1 calc R . .
C62 C 0.97164(14) 0.57555(12) 0.85411(8) 0.0194(3) Uani 1 1 d . . .
C63 C 0.64439(14) 0.94863(11) 0.65220(8) 0.0182(3) Uani 1 1 d . . .
C64 C 0.98792(15) 0.64442(14) 0.49206(10) 0.0292(3) Uani 1 1 d . . .
H64A H 1.0480 0.5942 0.5049 0.035 Uiso 1 1 calc R . .
C71 C 0.72245(16) 0.52569(13) 0.94288(9) 0.0260(3) Uani 1 1 d . . .
H71A H 0.6981 0.4688 0.8924 0.039 Uiso 1 1 calc R . .
H71B H 0.6896 0.4986 0.9857 0.039 Uiso 1 1 calc R . .
H71C H 0.8182 0.5415 0.9566 0.039 Uiso 1 1 calc R . .
C72 C 0.65809(15) 0.41106(12) 0.71764(9) 0.0249(3) Uani 1 1 d . . .
H72A H 0.6089 0.4774 0.7295 0.030 Uiso 1 1 calc R . .
C73 C 0.98838(14) 0.95050(12) 0.77560(9) 0.0234(3) Uani 1 1 d . . .
H73A H 0.9616 0.8772 0.7866 0.028 Uiso 1 1 calc R . .
C81 C 0.7023(2) 0.71550(16) 1.01625(10) 0.0437(5) Uani 1 1 d . . .
H81A H 0.6866 0.6782 1.0585 0.066 Uiso 1 1 calc R . .
H81B H 0.6503 0.7785 1.0180 0.066 Uiso 1 1 calc R . .
H81C H 0.7957 0.7425 1.0247 0.066 Uiso 1 1 calc R . .
C82 C 0.66357(17) 0.38350(13) 0.62781(9) 0.0310(4) Uani 1 1 d . . .
H82A H 0.7121 0.4459 0.6151 0.046 Uiso 1 1 calc R . .
H82B H 0.5742 0.3704 0.5967 0.046 Uiso 1 1 calc R . .
H82C H 0.7080 0.3166 0.6143 0.046 Uiso 1 1 calc R . .
C83 C 1.0149(2) 1.03665(17) 0.85553(11) 0.0446(5) Uani 1 1 d . . .
H83A H 0.9378 1.0346 0.8813 0.067 Uiso 1 1 calc R . .
H83B H 1.0330 1.1108 0.8463 0.067 Uiso 1 1 calc R . .
H83C H 1.0908 1.0199 0.8904 0.067 Uiso 1 1 calc R . .
C91 C 0.47136(15) 0.96816(13) 0.85647(10) 0.0268(3) Uani 1 1 d . . .
H91A H 0.4322 0.9442 0.7994 0.040 Uiso 1 1 calc R . .
H91B H 0.4390 1.0379 0.8803 0.040 Uiso 1 1 calc R . .
H91C H 0.4472 0.9108 0.8839 0.040 Uiso 1 1 calc R . .
C92 C 0.58131(19) 0.31291(14) 0.73716(12) 0.0386(4) Uani 1 1 d . . .
H92A H 0.5782 0.3299 0.7946 0.058 Uiso 1 1 calc R . .
H92B H 0.6251 0.2458 0.7231 0.058 Uiso 1 1 calc R . .
H92C H 0.4918 0.3006 0.7062 0.058 Uiso 1 1 calc R . .
C93 C 1.11307(16) 0.93887(16) 0.73986(12) 0.0377(4) Uani 1 1 d . . .
H93A H 1.1780 0.9097 0.7749 0.057 Uiso 1 1 calc R . .
H93B H 1.1488 1.0118 0.7350 0.057 Uiso 1 1 calc R . .
H93C H 1.0925 0.8876 0.6867 0.057 Uiso 1 1 calc R . .
C101 C 0.65594(16) 1.08798(12) 0.83296(9) 0.0233(3) Uani 1 1 d . . .
H10A H 0.6090 1.0763 0.7777 0.035 Uiso 1 1 calc R . .
H10B H 0.7506 1.0979 0.8339 0.035 Uiso 1 1 calc R . .
H10C H 0.6300 1.1545 0.8664 0.035 Uiso 1 1 calc R . .
C102 C 1.02787(14) 0.69246(12) 0.90139(8) 0.0208(3) Uani 1 1 d . . .
H10D H 0.9563 0.7418 0.8981 0.025 Uiso 1 1 calc R . .
C103 C 0.50398(14) 0.89504(12) 0.63767(8) 0.0212(3) Uani 1 1 d . . .
H10E H 0.4948 0.8553 0.6809 0.025 Uiso 1 1 calc R . .
C111 C 0.68253(17) 1.01967(13) 0.95595(9) 0.0282(3) Uani 1 1 d . . .
H11A H 0.6578 1.0926 0.9801 0.042 Uiso 1 1 calc R . .
H11B H 0.7783 1.0234 0.9625 0.042 Uiso 1 1 calc R . .
H11C H 0.6500 0.9642 0.9825 0.042 Uiso 1 1 calc R . .
C112 C 1.07724(17) 0.69756(14) 0.99013(9) 0.0299(3) Uani 1 1 d . . .
H11D H 1.1032 0.7752 1.0194 0.045 Uiso 1 1 calc R . .
H11E H 1.1530 0.6553 0.9952 0.045 Uiso 1 1 calc R . .
H11F H 1.0071 0.6654 1.0125 0.045 Uiso 1 1 calc R . .
C113 C 0.40311(16) 0.98015(14) 0.63887(10) 0.0298(3) Uani 1 1 d . . .
H11G H 0.4221 1.0350 0.6905 0.045 Uiso 1 1 calc R . .
H11H H 0.3147 0.9416 0.6314 0.045 Uiso 1 1 calc R . .
H11I H 0.4083 1.0179 0.5955 0.045 Uiso 1 1 calc R . .
C122 C 1.13814(15) 0.73694(14) 0.86452(9) 0.0280(3) Uani 1 1 d . . .
H12A H 1.1056 0.7333 0.8078 0.042 Uiso 1 1 calc R . .
H12B H 1.2113 0.6917 0.8691 0.042 Uiso 1 1 calc R . .
H12C H 1.1683 0.8143 0.8930 0.042 Uiso 1 1 calc R . .
C123 C 0.47146(16) 0.80925(13) 0.55641(9) 0.0280(3) Uani 1 1 d . . .
H12D H 0.5325 0.7525 0.5557 0.042 Uiso 1 1 calc R . .
H12E H 0.4798 0.8467 0.5132 0.042 Uiso 1 1 calc R . .
H12F H 0.3814 0.7739 0.5486 0.042 Uiso 1 1 calc R . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Fe1 N21 95.44(4) . . ?
N11 Fe1 O15 100.14(4) . . ?
N21 Fe1 O15 101.21(4) . . ?
N11 Fe1 S1 115.14(3) . . ?
N21 Fe1 S1 130.01(3) . . ?
O15 Fe1 S1 110.31(3) . . ?
C14 S1 Fe1 112.94(5) . . ?
C15 O15 Fe1 118.21(9) . . ?
C21 N11 C12 125.15(11) . . ?
C21 N11 Fe1 121.27(9) . . ?
C12 N11 Fe1 113.43(8) . . ?
C41 N21 C13 126.64(11) . . ?
C41 N21 Fe1 122.44(9) . . ?
C13 N21 Fe1 110.86(8) . . ?
C15 N15 C25 121.87(13) . . ?
C15 N15 C35 120.92(14) . . ?
C25 N15 C35 117.20(14) . . ?
C61 C11 C71 106.56(13) . . ?
C61 C11 C81 110.01(16) . . ?
C71 C11 C81 105.71(12) . . ?
C61 C11 C21 106.62(12) . . ?
C71 C11 C21 117.30(12) . . ?
C81 C11 C21 110.49(13) . . ?
C62 C12 C22 120.21(12) . . ?
C62 C12 N11 118.91(12) . . ?
C22 C12 N11 120.70(12) . . ?
C23 C13 C63 120.20(12) . . ?
C23 C13 N21 118.63(11) . . ?
C63 C13 N21 120.68(12) . . ?
C24 C14 C64 117.64(14) . . ?
C24 C14 S1 123.87(11) . . ?
C64 C14 S1 118.46(12) . . ?
O15 C15 N15 124.84(14) . . ?
O15 C15 H15A 117.6 . . ?
N15 C15 H15A 117.6 . . ?
N11 C21 C31 121.64(12) . . ?
N11 C21 C11 125.59(12) . . ?
C31 C21 C11 112.68(12) . . ?
C32 C22 C12 118.58(14) . . ?
C32 C22 C72 119.30(13) . . ?
C12 C22 C72 122.13(12) . . ?
C33 C23 C13 118.61(13) . . ?
C33 C23 C73 119.51(13) . . ?
C13 C23 C73 121.88(12) . . ?
C14 C24 C34 121.03(15) . . ?
C14 C24 H24A 119.5 . . ?
C34 C24 H24A 119.5 . . ?
N15 C25 H25A 109.5 . . ?
N15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C31 C41 133.40(13) . . ?
C21 C31 H31A 113.3 . . ?
C41 C31 H31A 113.3 . . ?
C42 C32 C22 121.44(14) . . ?
C42 C32 H32A 119.3 . . ?
C22 C32 H32A 119.3 . . ?
C43 C33 C23 121.70(15) . . ?
C43 C33 H33A 119.2 . . ?
C23 C33 H33A 119.2 . . ?
C44 C34 C24 120.54(16) . . ?
C44 C34 H34A 119.7 . . ?
C24 C34 H34A 119.7 . . ?
N15 C35 H35A 109.5 . . ?
N15 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N15 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N21 C41 C31 120.78(12) . . ?
N21 C41 C51 126.46(11) . . ?
C31 C41 C51 112.75(11) . . ?
C32 C42 C52 119.68(14) . . ?
C32 C42 H42A 120.2 . . ?
C52 C42 H42A 120.2 . . ?
C53 C43 C33 119.25(14) . . ?
C53 C43 H43A 120.4 . . ?
C33 C43 H43A 120.4 . . ?
C54 C44 C34 119.18(16) . . ?
C54 C44 H44A 120.4 . . ?
C34 C44 H44A 120.4 . . ?
C101 C51 C91 107.62(12) . . ?
C101 C51 C111 105.52(12) . . ?
C91 C51 C111 108.91(12) . . ?
C101 C51 C41 117.22(11) . . ?
C91 C51 C41 107.96(11) . . ?
C111 C51 C41 109.36(11) . . ?
C42 C52 C62 121.45(14) . . ?
C42 C52 H52A 119.3 . . ?
C62 C52 H52A 119.3 . . ?
C43 C53 C63 121.78(14) . . ?
C43 C53 H53A 119.1 . . ?
C63 C53 H53A 119.1 . . ?
C44 C54 C64 120.33(16) . . ?
C44 C54 H54A 119.8 . . ?
C64 C54 H54A 119.8 . . ?
C11 C61 H61A 109.5 . . ?
C11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C52 C62 C12 118.62(13) . . ?
C52 C62 C102 118.95(13) . . ?
C12 C62 C102 122.43(12) . . ?
C53 C63 C13 118.33(13) . . ?
C53 C63 C103 118.21(12) . . ?
C13 C63 C103 123.45(12) . . ?
C54 C64 C14 121.22(15) . . ?
C54 C64 H64A 119.4 . . ?
C14 C64 H64A 119.4 . . ?
C11 C71 H71A 109.5 . . ?
C11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C22 C72 C82 110.05(13) . . ?
C22 C72 C92 113.39(12) . . ?
C82 C72 C92 109.18(13) . . ?
C22 C72 H72A 108.0 . . ?
C82 C72 H72A 108.0 . . ?
C92 C72 H72A 108.0 . . ?
C23 C73 C83 111.97(13) . . ?
C23 C73 C93 111.89(13) . . ?
C83 C73 C93 110.80(14) . . ?
C23 C73 H73A 107.3 . . ?
C83 C73 H73A 107.3 . . ?
C93 C73 H73A 107.3 . . ?
C11 C81 H81A 109.5 . . ?
C11 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C11 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C51 C91 H91A 109.5 . . ?
C51 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C51 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C51 C101 H10A 109.5 . . ?
C51 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C51 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C62 C102 C122 110.57(12) . . ?
C62 C102 C112 112.19(12) . . ?
C122 C102 C112 110.11(12) . . ?
C62 C102 H10D 107.9 . . ?
C122 C102 H10D 107.9 . . ?
C112 C102 H10D 107.9 . . ?
C63 C103 C123 110.47(12) . . ?
C63 C103 C113 112.84(12) . . ?
C123 C103 C113 108.52(12) . . ?
C63 C103 H10E 108.3 . . ?
C123 C103 H10E 108.3 . . ?
C113 C103 H10E 108.3 . . ?
C51 C111 H11A 109.5 . . ?
C51 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C51 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 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 N11 2.0181(11) . ?
Fe1 N21 2.0212(11) . ?
Fe1 O15 2.0732(10) . ?
Fe1 S1 2.2877(4) . ?
S1 C14 1.7696(15) . ?
O15 C15 1.2448(18) . ?
N11 C21 1.3365(17) . ?
N11 C12 1.4392(16) . ?
N21 C41 1.3313(16) . ?
N21 C13 1.4373(16) . ?
N15 C15 1.3177(19) . ?
N15 C25 1.452(2) . ?
N15 C35 1.458(2) . ?
C11 C61 1.534(2) . ?
C11 C71 1.536(2) . ?
C11 C81 1.546(2) . ?
C11 C21 1.5661(19) . ?
C12 C62 1.4063(19) . ?
C12 C22 1.4135(19) . ?
C13 C23 1.4117(19) . ?
C13 C63 1.4166(18) . ?
C14 C24 1.385(2) . ?
C14 C64 1.402(2) . ?
C15 H15A 0.9500 . ?
C21 C31 1.4067(19) . ?
C22 C32 1.399(2) . ?
C22 C72 1.517(2) . ?
C23 C33 1.391(2) . ?
C23 C73 1.521(2) . ?
C24 C34 1.391(2) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C41 1.4183(18) . ?
C31 H31A 0.9500 . ?
C32 C42 1.374(2) . ?
C32 H32A 0.9500 . ?
C33 C43 1.385(2) . ?
C33 H33A 0.9500 . ?
C34 C44 1.383(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 C51 1.5620(19) . ?
C42 C52 1.380(2) . ?
C42 H42A 0.9500 . ?
C43 C53 1.380(2) . ?
C43 H43A 0.9500 . ?
C44 C54 1.380(3) . ?
C44 H44A 0.9500 . ?
C51 C101 1.538(2) . ?
C51 C91 1.540(2) . ?
C51 C111 1.546(2) . ?
C52 C62 1.3983(19) . ?
C52 H52A 0.9500 . ?
C53 C63 1.3958(19) . ?
C53 H53A 0.9500 . ?
C54 C64 1.384(2) . ?
C54 H54A 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C102 1.521(2) . ?
C63 C103 1.517(2) . ?
C64 H64A 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C82 1.534(2) . ?
C72 C92 1.539(2) . ?
C72 H72A 1.0000 . ?
C73 C83 1.524(2) . ?
C73 C93 1.527(2) . ?
C73 H73A 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C122 1.527(2) . ?
C102 C112 1.532(2) . ?
C102 H10D 1.0000 . ?
C103 C123 1.539(2) . ?
C103 C113 1.540(2) . ?
C103 H10E 1.0000 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 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
N11 Fe1 S1 C14 174.04(6) . . . . ?
N21 Fe1 S1 C14 -63.91(7) . . . . ?
O15 Fe1 S1 C14 61.63(6) . . . . ?
N11 Fe1 O15 C15 43.20(11) . . . . ?
N21 Fe1 O15 C15 -54.48(11) . . . . ?
S1 Fe1 O15 C15 164.96(9) . . . . ?
N21 Fe1 N11 C21 21.40(11) . . . . ?
O15 Fe1 N11 C21 -81.04(11) . . . . ?
S1 Fe1 N11 C21 160.70(9) . . . . ?
N21 Fe1 N11 C12 -154.41(9) . . . . ?
O15 Fe1 N11 C12 103.15(9) . . . . ?
S1 Fe1 N11 C12 -15.11(10) . . . . ?
N11 Fe1 N21 C41 -17.39(11) . . . . ?
O15 Fe1 N21 C41 84.10(10) . . . . ?
S1 Fe1 N21 C41 -146.97(9) . . . . ?
N11 Fe1 N21 C13 165.22(9) . . . . ?
O15 Fe1 N21 C13 -93.29(9) . . . . ?
S1 Fe1 N21 C13 35.64(10) . . . . ?
C21 N11 C12 C62 -80.51(17) . . . . ?
Fe1 N11 C12 C62 95.12(12) . . . . ?
C21 N11 C12 C22 104.38(16) . . . . ?
Fe1 N11 C12 C22 -80.00(14) . . . . ?
C41 N21 C13 C23 103.59(15) . . . . ?
Fe1 N21 C13 C23 -79.16(13) . . . . ?
C41 N21 C13 C63 -84.41(17) . . . . ?
Fe1 N21 C13 C63 92.85(12) . . . . ?
Fe1 S1 C14 C24 12.89(15) . . . . ?
Fe1 S1 C14 C64 -165.00(11) . . . . ?
Fe1 O15 C15 N15 -173.12(11) . . . . ?
C25 N15 C15 O15 -0.5(2) . . . . ?
C35 N15 C15 O15 178.06(17) . . . . ?
C12 N11 C21 C31 163.43(13) . . . . ?
Fe1 N11 C21 C31 -11.87(18) . . . . ?
C12 N11 C21 C11 -20.3(2) . . . . ?
Fe1 N11 C21 C11 164.43(10) . . . . ?
C61 C11 C21 N11 -109.00(17) . . . . ?
C71 C11 C21 N11 10.3(2) . . . . ?
C81 C11 C21 N11 131.48(15) . . . . ?
C61 C11 C21 C31 67.59(17) . . . . ?
C71 C11 C21 C31 -173.14(13) . . . . ?
C81 C11 C21 C31 -51.93(17) . . . . ?
C62 C12 C22 C32 1.7(2) . . . . ?
N11 C12 C22 C32 176.71(13) . . . . ?
C62 C12 C22 C72 -178.51(13) . . . . ?
N11 C12 C22 C72 -3.5(2) . . . . ?
C63 C13 C23 C33 4.2(2) . . . . ?
N21 C13 C23 C33 176.22(12) . . . . ?
C63 C13 C23 C73 -175.41(13) . . . . ?
N21 C13 C23 C73 -3.36(19) . . . . ?
C64 C14 C24 C34 2.1(2) . . . . ?
S1 C14 C24 C34 -175.83(14) . . . . ?
N11 C21 C31 C41 -11.0(2) . . . . ?
C11 C21 C31 C41 172.29(14) . . . . ?
C12 C22 C32 C42 -1.0(2) . . . . ?
C72 C22 C32 C42 179.19(14) . . . . ?
C13 C23 C33 C43 -1.7(2) . . . . ?
C73 C23 C33 C43 177.92(14) . . . . ?
C14 C24 C34 C44 -0.2(3) . . . . ?
C13 N21 C41 C31 -179.38(12) . . . . ?
Fe1 N21 C41 C31 3.66(17) . . . . ?
C13 N21 C41 C51 2.3(2) . . . . ?
Fe1 N21 C41 C51 -174.70(10) . . . . ?
C21 C31 C41 N21 15.7(2) . . . . ?
C21 C31 C41 C51 -165.71(14) . . . . ?
C22 C32 C42 C52 -0.4(2) . . . . ?
C23 C33 C43 C53 -1.1(2) . . . . ?
C24 C34 C44 C54 -1.5(3) . . . . ?
N21 C41 C51 C101 -10.5(2) . . . . ?
C31 C41 C51 C101 171.01(12) . . . . ?
N21 C41 C51 C91 111.13(15) . . . . ?
C31 C41 C51 C91 -67.34(14) . . . . ?
N21 C41 C51 C111 -130.50(14) . . . . ?
C31 C41 C51 C111 51.02(16) . . . . ?
C32 C42 C52 C62 1.0(2) . . . . ?
C33 C43 C53 C63 1.5(2) . . . . ?
C34 C44 C54 C64 1.3(3) . . . . ?
C42 C52 C62 C12 -0.3(2) . . . . ?
C42 C52 C62 C102 -179.97(14) . . . . ?
C22 C12 C62 C52 -1.0(2) . . . . ?
N11 C12 C62 C52 -176.15(12) . . . . ?
C22 C12 C62 C102 178.59(13) . . . . ?
N11 C12 C62 C102 3.46(19) . . . . ?
C43 C53 C63 C13 1.0(2) . . . . ?
C43 C53 C63 C103 -177.82(13) . . . . ?
C23 C13 C63 C53 -3.84(19) . . . . ?
N21 C13 C63 C53 -175.72(12) . . . . ?
C23 C13 C63 C103 174.90(12) . . . . ?
N21 C13 C63 C103 3.02(19) . . . . ?
C44 C54 C64 C14 0.7(3) . . . . ?
C24 C14 C64 C54 -2.4(2) . . . . ?
S1 C14 C64 C54 175.67(13) . . . . ?
C32 C22 C72 C82 -69.98(17) . . . . ?
C12 C22 C72 C82 110.19(15) . . . . ?
C32 C22 C72 C92 52.63(19) . . . . ?
C12 C22 C72 C92 -127.20(15) . . . . ?
C33 C23 C73 C83 88.00(18) . . . . ?
C13 C23 C73 C83 -92.43(17) . . . . ?
C33 C23 C73 C93 -37.09(19) . . . . ?
C13 C23 C73 C93 142.48(14) . . . . ?
C52 C62 C102 C122 65.30(17) . . . . ?
C12 C62 C102 C122 -114.31(15) . . . . ?
C52 C62 C102 C112 -58.05(18) . . . . ?
C12 C62 C102 C112 122.34(14) . . . . ?
C53 C63 C103 C123 68.08(16) . . . . ?
C13 C63 C103 C123 -110.66(14) . . . . ?
C53 C63 C103 C113 -53.60(17) . . . . ?
C13 C63 C103 C113 127.66(14) . . . . ?
