#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:12:07 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/94/4129491.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_4129491
loop_
_publ_author_name
'Arnet, Nicholas A.'
'Dugan, Thomas R.'
'Menges, Fabian S.'
'Mercado, Brandon Q.'
'Brennessel, William W.'
'Bill, Eckhard'
'Johnson, Mark A.'
'Holland, Patrick L.'
_publ_section_title
;
 Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an
 Iron Sulfide Complex with a Bridging Hydride.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13220
_journal_page_last               13223
_journal_paper_doi               10.1021/jacs.5b06841
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C59 H83 Fe2 N4 O2 S, C18 H36 N2 Na O6'
_chemical_formula_sum            'C77 H119 Fe2 N6 Na O8 S'
_chemical_formula_weight         1423.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.326(7)
_cell_angle_beta                 110.612(8)
_cell_angle_gamma                94.734(7)
_cell_formula_units_Z            1
_cell_length_a                   12.7769(3)
_cell_length_b                   13.0700(3)
_cell_length_c                   13.5779(10)
_cell_measurement_reflns_used    42275
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2020.0(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0r15 (Rigaku,2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0r15 (Rigaku,2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0r15 (Rigaku,2011)'
_computing_molecular_graphics
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            53590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.128
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9250
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0579P)²+9.0410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7996
_reflns_number_total             9250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b06841_si_002.cif
_cod_data_source_block           5
_cod_database_code               4129491
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_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_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
S1 S 0.5918(2) 0.59378(19) 0.54600(17) 0.0313(5) Uani 0.5 1 d . . P A 2
C1 C 0.6452(8) 0.6634(8) 0.5806(8) 0.0316(18) Uani 0.5 1 d . . P A 1
H1 H 0.7008 0.7274 0.6088 0.038 Uiso 0.5 1 calc R U P A 1
O1 O 0.5964(5) 0.6315(5) 0.4791(5) 0.0307(13) Uani 0.5 1 d . . P A 1
O2 O 0.6322(5) 0.6239(5) 0.6523(5) 0.0301(13) Uani 0.5 1 d . . P A 1
Fe1 Fe 0.48030(5) 0.50607(5) 0.36694(5) 0.02337(17) Uani 1 1 d . . . . .
N11 N 0.5429(3) 0.4319(3) 0.2528(3) 0.0251(7) Uani 1 1 d . . . . .
N21 N 0.3820(3) 0.5785(3) 0.2590(3) 0.0233(7) Uani 1 1 d . . . . .
C11 C 0.5303(4) 0.3476(4) 0.0626(4) 0.0359(10) Uani 1 1 d . . . . .
H11A H 0.6133 0.3561 0.0956 0.054 Uiso 1 1 calc R U . . .
H11B H 0.5084 0.3715 -0.0036 0.054 Uiso 1 1 calc R U . . .
H11C H 0.4958 0.2718 0.0427 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4889(4) 0.4150(3) 0.1450(3) 0.0268(8) Uani 1 1 d . . . . .
C31 C 0.3925(4) 0.4578(3) 0.0986(3) 0.0276(8) Uani 1 1 d . . . . .
H31 H 0.3519 0.4274 0.0214 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3480(3) 0.5392(3) 0.1503(3) 0.0259(8) Uani 1 1 d . . . . .
C51 C 0.2577(4) 0.5841(4) 0.0744(4) 0.0333(10) Uani 1 1 d . . . . .
H51A H 0.1883 0.5767 0.0895 0.050 Uiso 1 1 calc R U . . .
H51B H 0.2407 0.5442 -0.0025 0.050 Uiso 1 1 calc R U . . .
H51C H 0.2857 0.6602 0.0872 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6488(4) 0.3938(4) 0.2891(3) 0.0300(9) Uani 1 1 d . . . . .
C22 C 0.7508(4) 0.4680(4) 0.3257(3) 0.0310(9) Uani 1 1 d . . . . .
C32 C 0.8533(4) 0.4295(5) 0.3534(4) 0.0398(11) Uani 1 1 d . . . . .
H32 H 0.9232 0.4773 0.3760 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8533(5) 0.3217(5) 0.3480(4) 0.0457(13) Uani 1 1 d . . . . .
H42 H 0.9229 0.2958 0.3650 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7531(5) 0.2529(5) 0.3183(4) 0.0444(12) Uani 1 1 d . . . . .
H52 H 0.7549 0.1803 0.3181 0.053 Uiso 1 1 calc R U . . .
C62 C 0.6487(4) 0.2865(4) 0.2885(4) 0.0358(10) Uani 1 1 d . . . . .
C72 C 0.7497(4) 0.5857(4) 0.3332(4) 0.0329(9) Uani 1 1 d . . . . .
H72 H 0.6824 0.6035 0.3508 0.039 Uiso 1 1 calc R U . . .
C82 C 0.7325(5) 0.6072(5) 0.2223(5) 0.0461(12) Uani 1 1 d . . . . .
H82A H 0.7927 0.5835 0.1981 0.069 Uiso 1 1 calc R U . . .
H82B H 0.7359 0.6844 0.2314 0.069 Uiso 1 1 calc R U . . .
H82C H 0.6581 0.5675 0.1669 0.069 Uiso 1 1 calc R U . . .
C92 C 0.8543(4) 0.6612(5) 0.4251(4) 0.0442(12) Uani 1 1 d . . . . .
H92A H 0.8646 0.6459 0.4947 0.066 Uiso 1 1 calc R U . . .
H92B H 0.8440 0.7358 0.4321 0.066 Uiso 1 1 calc R U . . .
H92C H 0.9216 0.6507 0.4078 0.066 Uiso 1 1 calc R U . . .
C102 C 0.5401(5) 0.2072(4) 0.2583(4) 0.0424(12) Uani 1 1 d . . . . .
H102 H 0.4741 0.2438 0.2332 0.051 Uiso 1 1 calc R U . . .
C112 C 0.5240(6) 0.1059(5) 0.1645(5) 0.0583(16) Uani 1 1 d . . . . .
H11D H 0.5212 0.1262 0.0989 0.087 Uiso 1 1 calc R U . . .
H11E H 0.4526 0.0581 0.1474 0.087 Uiso 1 1 calc R U . . .
H11F H 0.5878 0.0686 0.1871 0.087 Uiso 1 1 calc R U . . .
C122 C 0.5390(5) 0.1760(5) 0.3583(5) 0.0536(14) Uani 1 1 d . . . . .
H12A H 0.6023 0.1389 0.3838 0.080 Uiso 1 1 calc R U . . .
H12B H 0.4669 0.1282 0.3387 0.080 Uiso 1 1 calc R U . . .
H12C H 0.5471 0.2408 0.4173 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3454(4) 0.6746(3) 0.3017(3) 0.0275(8) Uani 1 1 d . . . . .
C23 C 0.4150(4) 0.7751(3) 0.3296(4) 0.0305(9) Uani 1 1 d . . . . .
C33 C 0.3786(4) 0.8674(4) 0.3699(5) 0.0429(12) Uani 1 1 d . . . . .
H33 H 0.4251 0.9354 0.3885 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2767(5) 0.8633(4) 0.3837(5) 0.0496(14) Uani 1 1 d . . . . .
H43 H 0.2534 0.9277 0.4116 0.060 Uiso 1 1 calc R U . . .
C53 C 0.2085(4) 0.7643(4) 0.3566(4) 0.0421(11) Uani 1 1 d . . . . .
H53 H 0.1383 0.7615 0.3663 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2409(4) 0.6689(4) 0.3155(4) 0.0316(9) Uani 1 1 d . . . . .
C73 C 0.5275(4) 0.7841(4) 0.3147(4) 0.0358(10) Uani 1 1 d . . . . .
H73 H 0.5434 0.7098 0.2941 0.043 Uiso 1 1 calc R U . . .
C83 C 0.5210(6) 0.8317(6) 0.2215(6) 0.0650(18) Uani 1 1 d . . . . .
H83A H 0.4593 0.7873 0.1533 0.097 Uiso 1 1 calc R U . . .
H83B H 0.5933 0.8333 0.2115 0.097 Uiso 1 1 calc R U . . .
H83C H 0.5062 0.9049 0.2398 0.097 Uiso 1 1 calc R U . . .
C93 C 0.6251(5) 0.8488(6) 0.4194(6) 0.071(2) Uani 1 1 d . . . . .
H93A H 0.6166 0.9243 0.4366 0.106 Uiso 1 1 calc R U . . .
H93B H 0.6971 0.8433 0.4097 0.106 Uiso 1 1 calc R U . . .
H93C H 0.6249 0.8208 0.4800 0.106 Uiso 1 1 calc R U . . .
C103 C 0.1658(4) 0.5614(4) 0.2894(4) 0.0340(10) Uani 1 1 d . . . . .
H103 H 0.1972 0.5035 0.2517 0.041 Uiso 1 1 calc R U . . .
C113 C 0.0422(4) 0.5562(5) 0.2124(5) 0.0478(13) Uani 1 1 d . . . . .
H11G H 0.0081 0.6089 0.2503 0.072 Uiso 1 1 calc R U . . .
H11H H -0.0018 0.4840 0.1924 0.072 Uiso 1 1 calc R U . . .
H11I H 0.0418 0.5726 0.1457 0.072 Uiso 1 1 calc R U . . .
C123 C 0.1682(5) 0.5411(5) 0.3955(5) 0.0543(15) Uani 1 1 d . . . . .
H12D H 0.2473 0.5498 0.4462 0.081 Uiso 1 1 calc R U . . .
H12E H 0.1284 0.4677 0.3791 0.081 Uiso 1 1 calc R U . . .
H12F H 0.1303 0.5925 0.4298 0.081 Uiso 1 1 calc R U . . .
Na1 Na 0.9803(5) 0.9906(8) 0.9864(7) 0.0411(14) Uani 0.5 1 d . U P B -1
N10 N 0.9515(12) 0.7713(11) 0.8986(13) 0.061(3) Uani 0.5 1 d . U P B -1
C20 C 0.917(3) 0.765(3) 0.783(2) 0.081(6) Uani 0.5 1 d . U P B -1
H20A H 0.8915 0.6886 0.7390 0.097 Uiso 0.5 1 calc R U P B -1
H20B H 0.9839 0.7939 0.7713 0.097 Uiso 0.5 1 calc R U P B -1
C30 C 0.8239(19) 0.8241(14) 0.7414(16) 0.097(5) Uani 0.5 1 d . U P B -1
H30A H 0.7952 0.8069 0.6602 0.116 Uiso 0.5 1 calc R U P B -1
H30B H 0.7598 0.8072 0.7632 0.116 Uiso 0.5 1 calc R U P B -1
O40 O 0.8748(17) 0.9240(14) 0.7893(15) 0.094(4) Uani 0.5 1 d . U P B -1
C50 C 0.956(2) 0.9694(15) 0.7335(16) 0.109(6) Uani 0.5 1 d . U P B -1
H50A H 1.0205 0.9302 0.7418 0.131 Uiso 0.5 1 calc R U P B -1
H50B H 0.9119 0.9553 0.6538 0.131 Uiso 0.5 1 calc R U P B -1
C60 C 1.002(2) 1.0857(14) 0.7844(14) 0.100(5) Uani 0.5 1 d . U P B -1
H60A H 0.9391 1.1262 0.7807 0.120 Uiso 0.5 1 calc R U P B -1
H60B H 1.0463 1.1121 0.7459 0.120 Uiso 0.5 1 calc R U P B -1
O70 O 1.0793(14) 1.0999(10) 0.9059(12) 0.087(3) Uani 0.5 1 d . U P B -1
C80 C 1.133(3) 1.2097(19) 0.978(2) 0.099(6) Uani 0.5 1 d . U P B -1
H80A H 1.1635 1.2517 0.9393 0.118 Uiso 0.5 1 calc R U P B -1
H80B H 1.1951 1.2089 1.0458 0.118 Uiso 0.5 1 calc R U P B -1
C90 C 1.0326(18) 1.2599(13) 1.0056(14) 0.084(4) Uani 0.5 1 d . U P B -1
H90A H 1.0594 1.3375 1.0457 0.100 Uiso 0.5 1 calc R U P B -1
H90B H 0.9667 1.2520 0.9365 0.100 Uiso 0.5 1 calc R U P B -1
N100 N 0.9970(14) 1.2024(12) 1.0756(13) 0.071(3) Uani 0.5 1 d . U P B -1
C110 C 1.0672(13) 0.7484(13) 0.9400(13) 0.061(3) Uani 0.5 1 d . U P B -1
H11J H 1.0698 0.6800 0.8901 0.073 Uiso 0.5 1 calc R U P B -1
H11K H 1.0837 0.7381 1.0134 0.073 Uiso 0.5 1 calc R U P B -1
C120 C 1.1613(15) 0.8365(14) 0.9498(16) 0.067(3) Uani 0.5 1 d . U P B -1
H12G H 1.2356 0.8129 0.9720 0.081 Uiso 0.5 1 calc R U P B -1
H12H H 1.1447 0.8500 0.8777 0.081 Uiso 0.5 1 calc R U P B -1
O130 O 1.1659(9) 0.9346(8) 1.0320(9) 0.053(2) Uani 0.5 1 d . U P B -1
C140 C 1.2165(10) 0.9384(11) 1.1431(11) 0.059(3) Uani 0.5 1 d . U P B -1
H14A H 1.2961 0.9276 1.1609 0.070 Uiso 0.5 1 calc R U P B -1
H14B H 1.1744 0.8806 1.1576 0.070 Uiso 0.5 1 calc R U P B -1
C150 C 1.2142(11) 1.0410(11) 1.2097(12) 0.059(3) Uani 0.5 1 d . U P B -1
H15A H 1.2463 1.0991 1.1878 0.071 Uiso 0.5 1 calc R U P B -1
H15B H 1.2598 1.0503 1.2883 0.071 Uiso 0.5 1 calc R U P B -1
O160 O 1.0961(10) 1.0450(8) 1.1929(10) 0.045(2) Uani 0.5 1 d . U P B -1
C170 C 1.0745(12) 1.1455(10) 1.2441(11) 0.058(3) Uani 0.5 1 d . U P B -1
H17A H 1.1232 1.1666 1.3237 0.069 Uiso 0.5 1 calc R U P B -1
H17B H 0.9944 1.1347 1.2373 0.069 Uiso 0.5 1 calc R U P B -1
C180 C 1.095(3) 1.245(2) 1.198(2) 0.070(5) Uani 0.5 1 d . U P B -1
H18A H 1.0844 1.3126 1.2417 0.084 Uiso 0.5 1 calc R U P B -1
H18B H 1.1721 1.2549 1.1957 0.084 Uiso 0.5 1 calc R U P B -1
C190 C 0.8766(13) 0.7194(11) 0.9345(13) 0.066(3) Uani 0.5 1 d . U P B -1
H19A H 0.8864 0.6437 0.9248 0.079 Uiso 0.5 1 calc R U P B -1
H19B H 0.7973 0.7191 0.8869 0.079 Uiso 0.5 1 calc R U P B -1
C200 C 0.8931(16) 0.7680(17) 1.0470(18) 0.070(4) Uani 0.5 1 d . U P B -1
H20C H 0.8433 0.7234 1.0682 0.084 Uiso 0.5 1 calc R U P B -1
H20D H 0.9731 0.7719 1.0953 0.084 Uiso 0.5 1 calc R U P B -1
O210 O 0.8675(9) 0.8731(11) 1.0613(10) 0.070(3) Uani 0.5 1 d . U P B -1
C220 C 0.7547(13) 0.8901(16) 1.0335(17) 0.091(4) Uani 0.5 1 d . U P B -1
H22A H 0.7201 0.8613 1.0782 0.109 Uiso 0.5 1 calc R U P B -1
H22B H 0.7095 0.8517 0.9548 0.109 Uiso 0.5 1 calc R U P B -1
C230 C 0.7531(16) 1.0053(17) 1.0539(18) 0.098(4) Uani 0.5 1 d . U P B -1
H23A H 0.6753 1.0192 1.0421 0.118 Uiso 0.5 1 calc R U P B -1
H23B H 0.8049 1.0462 1.1301 0.118 Uiso 0.5 1 calc R U P B -1
O240 O 0.7901(10) 1.0333(11) 0.9777(12) 0.085(3) Uani 0.5 1 d . U P B -1
C250 C 0.7909(16) 1.1472(14) 0.9714(18) 0.091(4) Uani 0.5 1 d . U P B -1
H25A H 0.8030 1.1527 0.9046 0.110 Uiso 0.5 1 calc R U P B -1
H25B H 0.7168 1.1676 0.9668 0.110 Uiso 0.5 1 calc R U P B -1
C260 C 0.8828(18) 1.2200(16) 1.0702(15) 0.075(4) Uani 0.5 1 d . U P B -1
H26A H 0.8730 1.2096 1.1364 0.090 Uiso 0.5 1 calc R U P B -1
H26B H 0.8768 1.2952 1.0710 0.090 Uiso 0.5 1 calc R U P B -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'
Fe Fe 0.3463 0.8444 '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'
Na Na 0.0362 0.0249 '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'
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
Fe1 S1 Fe1 100.51(9) . 2_666
O1 C1 O2 129.8(9) . .
O1 C1 H1 115.1 . .
O2 C1 H1 115.1 . .
C1 O1 Fe1 136.9(6) . .
C1 O2 Fe1 129.5(6) . 2_666
O1 Fe1 O2 143.5(2) . 2_666
O1 Fe1 N21 101.4(2) . .
O2 Fe1 N21 102.4(2) 2_666 .
O1 Fe1 N11 109.6(2) . .
O2 Fe1 N11 97.2(2) 2_666 .
N21 Fe1 N11 91.02(13) . .
N21 Fe1 S1 123.93(12) . .
N11 Fe1 S1 123.56(12) . .
N21 Fe1 S1 123.15(11) . 2_666
N11 Fe1 S1 119.69(12) . 2_666
S1 Fe1 S1 79.49(9) . 2_666
C21 N11 C12 117.4(3) . .
C21 N11 Fe1 122.9(3) . .
C12 N11 Fe1 119.6(3) . .
C41 N21 C13 118.0(3) . .
C41 N21 Fe1 123.0(3) . .
C13 N21 Fe1 119.0(3) . .
C21 C11 H11A 109.5 . .
C21 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C21 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N11 C21 C31 123.8(4) . .
N11 C21 C11 121.2(4) . .
C31 C21 C11 115.0(4) . .
C41 C31 C21 128.9(4) . .
C41 C31 H31 115.5 . .
C21 C31 H31 115.5 . .
N21 C41 C31 123.7(4) . .
N21 C41 C51 120.3(4) . .
C31 C41 C51 116.0(4) . .
C41 C51 H51A 109.5 . .
C41 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C41 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C62 C12 C22 121.8(4) . .
C62 C12 N11 120.4(4) . .
C22 C12 N11 117.9(4) . .
C32 C22 C12 117.9(4) . .
C32 C22 C72 121.0(4) . .
C12 C22 C72 121.0(4) . .
C42 C32 C22 120.4(5) . .
C42 C32 H32 119.8 . .
C22 C32 H32 119.8 . .
C52 C42 C32 120.2(5) . .
C52 C42 H42 119.9 . .
C32 C42 H42 119.9 . .
C42 C52 C62 121.7(5) . .
C42 C52 H52 119.1 . .
C62 C52 H52 119.1 . .
C52 C62 C12 117.7(5) . .
C52 C62 C102 119.6(5) . .
C12 C62 C102 122.6(4) . .
C22 C72 C92 113.4(4) . .
C22 C72 C82 112.0(4) . .
C92 C72 C82 110.5(4) . .
C22 C72 H72 106.9 . .
C92 C72 H72 106.9 . .
C82 C72 H72 106.9 . .
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 . .
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 . .
C122 C102 C62 110.4(4) . .
C122 C102 C112 109.8(5) . .
C62 C102 C112 112.6(5) . .
C122 C102 H102 108.0 . .
C62 C102 H102 108.0 . .
C112 C102 H102 108.0 . .
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 . .
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 . .
C23 C13 C63 120.1(4) . .
C23 C13 N21 119.2(4) . .
C63 C13 N21 120.6(4) . .
C33 C23 C13 118.8(4) . .
C33 C23 C73 119.6(4) . .
C13 C23 C73 121.5(4) . .
C43 C33 C23 121.8(5) . .
C43 C33 H33 119.1 . .
C23 C33 H33 119.1 . .
C33 C43 C53 119.3(5) . .
C33 C43 H43 120.3 . .
C53 C43 H43 120.3 . .
C43 C53 C63 121.3(5) . .
C43 C53 H53 119.4 . .
C63 C53 H53 119.4 . .
C53 C63 C13 118.7(4) . .
C53 C63 C103 120.0(4) . .
C13 C63 C103 121.3(4) . .
C93 C73 C23 112.1(5) . .
C93 C73 C83 110.2(5) . .
C23 C73 C83 111.3(4) . .
C93 C73 H73 107.7 . .
C23 C73 H73 107.7 . .
C83 C73 H73 107.7 . .
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 . .
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 . .
C123 C103 C63 109.9(4) . .
C123 C103 C113 110.1(4) . .
C63 C103 C113 111.8(4) . .
C123 C103 H103 108.3 . .
C63 C103 H103 108.3 . .
C113 C103 H103 108.3 . .
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 . .
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 . .
O40 Na1 O130 109.2(7) . .
O40 Na1 O240 80.6(7) . .
O130 Na1 O240 166.4(7) . .
O40 Na1 O70 74.6(6) . .
O130 Na1 O70 77.9(5) . .
O240 Na1 O70 114.5(6) . .
O40 Na1 O160 175.1(8) . .
O130 Na1 O160 67.3(4) . .
O240 Na1 O160 102.3(6) . .
O70 Na1 O160 107.3(5) . .
O40 Na1 O210 102.6(6) . .
O130 Na1 O210 104.1(5) . .
O240 Na1 O210 63.8(5) . .
O70 Na1 O210 177.1(5) . .
O160 Na1 O210 75.5(4) . .
O40 Na1 N100 114.9(7) . .
O130 Na1 N100 112.8(5) . .
O240 Na1 N100 69.3(5) . .
O70 Na1 N100 68.7(5) . .
O160 Na1 N100 69.9(4) . .
O210 Na1 N100 112.2(6) . .
O40 Na1 N10 65.5(6) . .
O130 Na1 N10 69.9(4) . .
O240 Na1 N10 107.5(5) . .
O70 Na1 N10 114.6(6) . .
O160 Na1 N10 109.8(5) . .
O210 Na1 N10 64.4(5) . .
N100 Na1 N10 176.4(6) . .
C190 N10 C20 119.9(19) . .
C190 N10 C110 113.0(13) . .
C20 N10 C110 109.7(19) . .
C190 N10 Na1 109.1(10) . .
C20 N10 Na1 99.0(15) . .
C110 N10 Na1 104.1(9) . .
N10 C20 C30 115(2) . .
N10 C20 H20A 108.4 . .
C30 C20 H20A 108.4 . .
N10 C20 H20B 108.4 . .
C30 C20 H20B 108.4 . .
H20A C20 H20B 107.5 . .
O40 C30 C20 102(2) . .
O40 C30 H30A 111.3 . .
C20 C30 H30A 111.3 . .
O40 C30 H30B 111.3 . .
C20 C30 H30B 111.3 . .
H30A C30 H30B 109.2 . .
C30 O40 C50 115.0(19) . .
C30 O40 Na1 121.3(15) . .
C50 O40 Na1 106.1(11) . .
C60 C50 O40 112.1(17) . .
C60 C50 H50A 109.2 . .
O40 C50 H50A 109.2 . .
C60 C50 H50B 109.2 . .
O40 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C50 C60 O70 106.0(14) . .
C50 C60 H60A 110.5 . .
O70 C60 H60A 110.5 . .
C50 C60 H60B 110.5 . .
O70 C60 H60B 110.5 . .
H60A C60 H60B 108.7 . .
C80 O70 C60 117.6(15) . .
C80 O70 Na1 113.9(14) . .
C60 O70 Na1 109.7(11) . .
O70 C80 C90 105(2) . .
O70 C80 H80A 110.7 . .
C90 C80 H80A 110.7 . .
O70 C80 H80B 110.7 . .
C90 C80 H80B 110.7 . .
H80A C80 H80B 108.8 . .
N100 C90 C80 109.3(15) . .
N100 C90 H90A 109.8 . .
C80 C90 H90A 109.8 . .
N100 C90 H90B 109.8 . .
C80 C90 H90B 109.8 . .
H90A C90 H90B 108.3 . .
C260 N100 C90 109.6(15) . .
C260 N100 C180 114.5(16) . .
C90 N100 C180 107.0(16) . .
C260 N100 Na1 107.2(11) . .
C90 N100 Na1 107.4(10) . .
C180 N100 Na1 110.9(11) . .
N10 C110 C120 114.5(13) . .
N10 C110 H11J 108.6 . .
C120 C110 H11J 108.6 . .
N10 C110 H11K 108.6 . .
C120 C110 H11K 108.6 . .
H11J C110 H11K 107.6 . .
O130 C120 C110 108.9(12) . .
O130 C120 H12G 109.9 . .
C110 C120 H12G 109.9 . .
O130 C120 H12H 109.9 . .
C110 C120 H12H 109.9 . .
H12G C120 H12H 108.3 . .
C140 O130 C120 117.3(11) . .
C140 O130 Na1 112.7(8) . .
C120 O130 Na1 111.2(9) . .
O130 C140 C150 108.5(11) . .
O130 C140 H14A 110.0 . .
C150 C140 H14A 110.0 . .
O130 C140 H14B 110.0 . .
C150 C140 H14B 110.0 . .
H14A C140 H14B 108.4 . .
C140 C150 O160 107.3(11) . .
C140 C150 H15A 110.2 . .
O160 C150 H15A 110.2 . .
C140 C150 H15B 110.2 . .
O160 C150 H15B 110.2 . .
H15A C150 H15B 108.5 . .
C170 O160 C150 115.9(11) . .
C170 O160 Na1 109.5(9) . .
C150 O160 Na1 108.0(9) . .
O160 C170 C180 117.1(14) . .
O160 C170 H17A 108.0 . .
C180 C170 H17A 108.0 . .
O160 C170 H17B 108.0 . .
C180 C170 H17B 108.0 . .
H17A C170 H17B 107.3 . .
N100 C180 C170 100.2(18) . .
N100 C180 H18A 111.7 . .
C170 C180 H18A 111.7 . .
N100 C180 H18B 111.7 . .
C170 C180 H18B 111.7 . .
H18A C180 H18B 109.5 . .
N10 C190 C200 114.2(14) . .
N10 C190 H19A 108.7 . .
C200 C190 H19A 108.7 . .
N10 C190 H19B 108.7 . .
C200 C190 H19B 108.7 . .
H19A C190 H19B 107.6 . .
O210 C200 C190 110.3(17) . .
O210 C200 H20C 109.6 . .
C190 C200 H20C 109.6 . .
O210 C200 H20D 109.6 . .
C190 C200 H20D 109.6 . .
H20C C200 H20D 108.1 . .
C220 O210 C200 121.6(14) . .
C220 O210 Na1 110.9(12) . .
C200 O210 Na1 111.6(11) . .
O210 C220 C230 109.9(15) . .
O210 C220 H22A 109.7 . .
C230 C220 H22A 109.7 . .
O210 C220 H22B 109.7 . .
C230 C220 H22B 109.7 . .
H22A C220 H22B 108.2 . .
O240 C230 C220 104.3(16) . .
O240 C230 H23A 110.9 . .
C220 C230 H23A 110.9 . .
O240 C230 H23B 110.9 . .
C220 C230 H23B 110.9 . .
H23A C230 H23B 108.9 . .
C230 O240 C250 117.9(15) . .
C230 O240 Na1 115.2(11) . .
C250 O240 Na1 106.9(11) . .
C260 C250 O240 109.1(16) . .
C260 C250 H25A 109.9 . .
O240 C250 H25A 109.9 . .
C260 C250 H25B 109.9 . .
O240 C250 H25B 109.9 . .
H25A C250 H25B 108.3 . .
C250 C260 N100 112.8(15) . .
C250 C260 H26A 109.0 . .
N100 C260 H26A 109.0 . .
C250 C260 H26B 109.0 . .
N100 C260 H26B 109.0 . .
H26A C260 H26B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 Fe1 2.273(2) .
S1 Fe1 2.298(2) 2_666
C1 O1 1.237(11) .
C1 O2 1.261(10) .
C1 H1 0.9500 .
O1 Fe1 1.995(6) .
O2 Fe1 2.033(6) 2_666
Fe1 O2 2.033(6) 2_666
Fe1 N21 2.052(3) .
Fe1 N11 2.059(3) .
Fe1 S1 2.298(2) 2_666
N11 C21 1.330(5) .
N11 C12 1.444(5) .
N21 C41 1.329(5) .
N21 C13 1.435(5) .
C11 C21 1.520(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C21 C31 1.404(6) .
C31 C41 1.400(6) .
C31 H31 0.9500 .
C41 C51 1.521(6) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C12 C62 1.401(7) .
C12 C22 1.408(7) .
C22 C32 1.402(6) .
C22 C72 1.517(7) .
C32 C42 1.393(8) .
C32 H32 0.9500 .
C42 C52 1.370(8) .
C42 H42 0.9500 .
C52 C62 1.393(7) .
C52 H52 0.9500 .
C62 C102 1.523(7) .
C72 C92 1.522(7) .
C72 C82 1.544(7) .
C72 H72 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C102 C122 1.516(8) .
C102 C112 1.534(8) .
C102 H102 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C13 C23 1.408(6) .
C13 C63 1.411(6) .
C23 C33 1.384(6) .
C23 C73 1.519(6) .
C33 C43 1.379(8) .
C33 H33 0.9500 .
C43 C53 1.386(8) .
C43 H43 0.9500 .
C53 C63 1.393(7) .
C53 H53 0.9500 .
C63 C103 1.521(7) .
C73 C93 1.508(8) .
C73 C83 1.522(8) .
C73 H73 1.0000 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C103 C123 1.519(7) .
C103 C113 1.541(7) .
C103 H103 1.0000 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
Na1 O40 2.419(19) .
Na1 O130 2.453(12) .
Na1 O240 2.506(15) .
Na1 O70 2.507(17) .
Na1 O160 2.545(14) .
Na1 O210 2.628(16) .
Na1 N100 2.691(17) .
Na1 N10 2.756(17) .
N10 C190 1.413(19) .
N10 C20 1.45(3) .
N10 C110 1.470(19) .
C20 C30 1.49(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C30 O40 1.30(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O40 C50 1.64(3) .
C50 C60 1.48(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C60 O70 1.55(2) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
O70 C80 1.47(3) .
C80 C90 1.60(3) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C90 N100 1.51(2) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
N100 C260 1.48(2) .
N100 C180 1.61(3) .
C110 C120 1.54(2) .
C110 H11J 0.9900 .
C110 H11K 0.9900 .
C120 O130 1.457(19) .
C120 H12G 0.9900 .
C120 H12H 0.9900 .
O130 C140 1.403(16) .
C140 C150 1.430(19) .
C140 H14A 0.9900 .
C140 H14B 0.9900 .
C150 O160 1.451(17) .
C150 H15A 0.9900 .
C150 H15B 0.9900 .
O160 C170 1.424(17) .
C170 C180 1.62(3) .
C170 H17A 0.9900 .
C170 H17B 0.9900 .
C180 H18A 0.9900 .
C180 H18B 0.9900 .
C190 C200 1.43(3) .
C190 H19A 0.9900 .
C190 H19B 0.9900 .
C200 O210 1.42(2) .
C200 H20C 0.9900 .
C200 H20D 0.9900 .
O210 C220 1.406(19) .
C220 C230 1.47(3) .
C220 H22A 0.9900 .
C220 H22B 0.9900 .
C230 O240 1.39(2) .
C230 H23A 0.9900 .
C230 H23B 0.9900 .
O240 C250 1.51(2) .
C250 C260 1.47(2) .
C250 H25A 0.9900 .
C250 H25B 0.9900 .
C260 H26A 0.9900 .
C260 H26B 0.9900 .
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_4
O2 C1 O1 Fe1 -3.0(16) .
O1 C1 O2 Fe1 -3.4(15) 2_666
C12 N11 C21 C31 -172.5(4) .
Fe1 N11 C21 C31 8.9(6) .
C12 N11 C21 C11 6.5(6) .
Fe1 N11 C21 C11 -172.2(3) .
N11 C21 C31 C41 13.6(7) .
C11 C21 C31 C41 -165.4(4) .
C13 N21 C41 C31 168.6(4) .
Fe1 N21 C41 C31 -12.9(6) .
C13 N21 C41 C51 -10.1(6) .
Fe1 N21 C41 C51 168.4(3) .
C21 C31 C41 N21 -11.3(7) .
C21 C31 C41 C51 167.4(4) .
C21 N11 C12 C62 -83.3(5) .
Fe1 N11 C12 C62 95.4(4) .
C21 N11 C12 C22 97.4(5) .
Fe1 N11 C12 C22 -83.9(4) .
C62 C12 C22 C32 5.2(6) .
N11 C12 C22 C32 -175.5(4) .
C62 C12 C22 C72 -175.7(4) .
N11 C12 C22 C72 3.6(6) .
C12 C22 C32 C42 -2.1(7) .
C72 C22 C32 C42 178.8(4) .
C22 C32 C42 C52 -1.7(7) .
C32 C42 C52 C62 2.7(8) .
C42 C52 C62 C12 0.4(7) .
C42 C52 C62 C102 -178.8(5) .
C22 C12 C62 C52 -4.4(7) .
N11 C12 C62 C52 176.3(4) .
C22 C12 C62 C102 174.8(4) .
N11 C12 C62 C102 -4.5(7) .
C32 C22 C72 C92 -32.2(6) .
C12 C22 C72 C92 148.7(4) .
C32 C22 C72 C82 93.6(5) .
C12 C22 C72 C82 -85.4(5) .
C52 C62 C102 C122 67.0(6) .
C12 C62 C102 C122 -112.2(5) .
C52 C62 C102 C112 -56.1(6) .
C12 C62 C102 C112 124.7(5) .
C41 N21 C13 C23 -92.4(5) .
Fe1 N21 C13 C23 89.1(4) .
C41 N21 C13 C63 87.5(5) .
Fe1 N21 C13 C63 -91.0(4) .
C63 C13 C23 C33 -0.4(7) .
N21 C13 C23 C33 179.4(4) .
C63 C13 C23 C73 -179.4(4) .
N21 C13 C23 C73 0.5(6) .
C13 C23 C33 C43 0.3(8) .
C73 C23 C33 C43 179.3(5) .
C23 C33 C43 C53 -0.1(9) .
C33 C43 C53 C63 -0.1(9) .
C43 C53 C63 C13 0.0(8) .
C43 C53 C63 C103 178.3(5) .
C23 C13 C63 C53 0.2(7) .
N21 C13 C63 C53 -179.6(4) .
C23 C13 C63 C103 -178.0(4) .
N21 C13 C63 C103 2.1(6) .
C33 C23 C73 C93 54.8(7) .
C13 C23 C73 C93 -126.2(5) .
C33 C23 C73 C83 -69.1(6) .
C13 C23 C73 C83 109.9(5) .
C53 C63 C103 C123 -69.4(6) .
C13 C63 C103 C123 108.8(5) .
C53 C63 C103 C113 53.1(6) .
C13 C63 C103 C113 -128.6(5) .
C190 N10 C20 C30 69(3) .
C110 N10 C20 C30 -158(2) .
Na1 N10 C20 C30 -50(3) .
N10 C20 C30 O40 71(3) .
C20 C30 O40 C50 78(2) .
C20 C30 O40 Na1 -52(2) .
C30 O40 C50 C60 174.1(19) .
Na1 O40 C50 C60 -49(2) .
O40 C50 C60 O70 64(2) .
C50 C60 O70 C80 -178(2) .
C50 C60 O70 Na1 -45.3(19) .
C60 O70 C80 C90 76(2) .
Na1 O70 C80 C90 -55(2) .
O70 C80 C90 N100 67(2) .
C80 C90 N100 C260 -160.6(17) .
C80 C90 N100 C180 75(2) .
C80 C90 N100 Na1 -44.5(18) .
C190 N10 C110 C120 -153.6(14) .
C20 N10 C110 C120 70(2) .
Na1 N10 C110 C120 -35.3(15) .
N10 C110 C120 O130 64.3(18) .
C110 C120 O130 C140 75.6(16) .
C110 C120 O130 Na1 -56.2(15) .
C120 O130 C140 C150 179.1(12) .
Na1 O130 C140 C150 -49.9(12) .
O130 C140 C150 O160 68.7(14) .
C140 C150 O160 C170 -174.0(12) .
C140 C150 O160 Na1 -50.8(12) .
C150 O160 C170 C180 67(2) .
Na1 O160 C170 C180 -55.2(17) .
C260 N100 C180 C170 81.2(19) .
C90 N100 C180 C170 -157.1(15) .
Na1 N100 C180 C170 -40.2(18) .
O160 C170 C180 N100 66(2) .
C20 N10 C190 C200 -153(2) .
C110 N10 C190 C200 75.8(19) .
Na1 N10 C190 C200 -39.5(17) .
N10 C190 C200 O210 64.9(19) .
C190 C200 O210 C220 81(2) .
C190 C200 O210 Na1 -53.0(16) .
C200 O210 C220 C230 -178.5(18) .
Na1 O210 C220 C230 -44.3(19) .
O210 C220 C230 O240 66(2) .
C220 C230 O240 C250 176.0(14) .
C220 C230 O240 Na1 -56.2(16) .
C230 O240 C250 C260 71(2) .
Na1 O240 C250 C260 -60.2(19) .
O240 C250 C260 N100 66(2) .
C90 N100 C260 C250 82(2) .
C180 N100 C260 C250 -157.8(18) .
Na1 N100 C260 C250 -34(2) .
