#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303817.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_4303817
loop_
_publ_author_name
'Ning Wang'
'Mei Wang'
'Jihong Liu'
'Kun Jin'
'Lin Chen'
'Licheng Sun'
_publ_section_title
;
Preparation, Facile Deprotonation, and Rapid H/D Exchange of the μ-Hydride
Diiron Model Complexes of the [FeFe]-Hydrogenase Containing a Pendant Amine
in a Chelating Diphosphine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11551
_journal_page_last               11558
_journal_paper_doi               10.1021/ic901154m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C38 H41 F6 Fe2 N O11 P2 S4'
_chemical_formula_weight         1103.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.072(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.62(2)
_cell_length_b                   11.521(7)
_cell_length_c                   21.396(14)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.85
_cell_volume                     9267(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  .9260
_exptl_absorpt_correction_T_min  .8310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_gt           0.0497
_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)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4786
_reflns_number_total             8159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901154m_si_003.cif
_cod_data_source_block           complex-[1(HN)(FeHFe)]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4303817
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1002
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.139905(18) 0.57370(5) -0.02946(3) 0.0486(2) Uani 1 1 d U . .
Fe2 Fe 0.158923(16) 0.36933(5) 0.01272(3) 0.03483(17) Uani 1 1 d U . .
P1 P 0.13329(3) 0.31937(9) 0.10051(5) 0.0360(3) Uani 1 1 d . . .
P2 P 0.13608(3) 0.22398(9) -0.04475(5) 0.0370(3) Uani 1 1 d . . .
S1 S 0.17707(3) 0.45134(9) -0.07660(5) 0.0441(3) Uani 1 1 d . . .
S2 S 0.17519(3) 0.54017(9) 0.05594(5) 0.0449(3) Uani 1 1 d . . .
S3 S -0.05411(4) 0.13363(13) 0.09071(7) 0.0702(4) Uani 1 1 d . . .
S4 S 0.30726(4) 0.60969(11) -0.12848(7) 0.0620(4) Uani 1 1 d . . .
OW1 O 0.02928(10) 0.1738(3) 0.0272(2) 0.0897(13) Uani 1 1 d D . .
HW1 H 0.0076(7) 0.173(4) 0.038(3) 0.109 Uiso 1 1 d D . .
HW2 H 0.0311(13) 0.105(3) 0.011(3) 0.109 Uiso 1 1 d D . .
O1 O 0.17802(12) 0.7836(3) -0.0630(2) 0.0998(14) Uani 1 1 d . . .
O2 O 0.09242(12) 0.5751(3) -0.1414(2) 0.0994(15) Uani 1 1 d . . .
O3 O 0.08920(11) 0.6931(3) 0.04937(19) 0.0894(12) Uani 1 1 d . . .
O4 O 0.21756(8) 0.2248(3) 0.05449(14) 0.0542(8) Uani 1 1 d . . .
O5 O -0.03326(10) 0.2367(4) 0.0866(2) 0.1189(16) Uani 1 1 d . . .
O6 O -0.09098(9) 0.1470(3) 0.07829(18) 0.0848(12) Uani 1 1 d . . .
O7 O -0.03794(11) 0.0336(3) 0.06170(19) 0.1082(15) Uani 1 1 d . . .
O8 O 0.28066(9) 0.6939(3) -0.11980(18) 0.0776(11) Uani 1 1 d . . .
O9 O 0.29503(11) 0.5067(3) -0.1597(2) 0.1034(14) Uani 1 1 d . . .
O10 O 0.33073(11) 0.5912(4) -0.07647(18) 0.1146(16) Uani 1 1 d . . .
N1 N 0.09994(9) 0.1150(3) 0.05910(16) 0.0391(9) Uani 1 1 d D . .
H101 H 0.0807(7) 0.160(3) 0.0549(17) 0.039(12) Uiso 1 1 d D . .
C1 C 0.16232(15) 0.7054(4) -0.0499(2) 0.0655(15) Uani 1 1 d . . .
C2 C 0.11008(16) 0.5742(4) -0.0978(3) 0.0688(16) Uani 1 1 d . . .
C3 C 0.10848(14) 0.6476(4) 0.0187(2) 0.0599(13) Uani 1 1 d U . .
C4 C 0.19459(11) 0.2826(3) 0.03697(18) 0.0366(10) Uani 1 1 d U . .
C5 C 0.22275(12) 0.5044(4) -0.0700(2) 0.0538(12) Uani 1 1 d . . .
H5A H 0.2373 0.4560 -0.0959 0.065 Uiso 1 1 calc R . .
H5B H 0.2232 0.5823 -0.0871 0.065 Uiso 1 1 calc R . .
C6 C 0.23968(12) 0.5078(4) -0.0056(2) 0.0571(13) Uani 1 1 d . . .
H6B H 0.2414 0.4289 0.0101 0.068 Uiso 1 1 calc R . .
H6C H 0.2637 0.5370 -0.0086 0.068 Uiso 1 1 calc R . .
C7 C 0.22106(12) 0.5794(4) 0.0411(2) 0.0540(12) Uani 1 1 d . . .
H7A H 0.2214 0.6596 0.0272 0.065 Uiso 1 1 calc R . .
H7B H 0.2347 0.5756 0.0805 0.065 Uiso 1 1 calc R . .
C8 C 0.12535(11) 0.1624(3) 0.10730(18) 0.0394(11) Uani 1 1 d . . .
H8A H 0.1479 0.1221 0.1044 0.047 Uiso 1 1 calc R . .
H8B H 0.1163 0.1465 0.1483 0.047 Uiso 1 1 calc R . .
C9 C 0.11635(11) 0.0986(3) -0.00351(18) 0.0417(11) Uani 1 1 d . . .
H9A H 0.0982 0.0656 -0.0315 0.050 Uiso 1 1 calc R . .
H9B H 0.1349 0.0405 0.0019 0.050 Uiso 1 1 calc R . .
C10 C 0.08538(11) -0.0022(4) 0.08016(19) 0.0466(11) Uani 1 1 d . . .
H10A H 0.0701 -0.0336 0.0468 0.056 Uiso 1 1 calc R . .
H10B H 0.1051 -0.0554 0.0869 0.056 Uiso 1 1 calc R . .
C11 C 0.06473(12) 0.0037(4) 0.1387(2) 0.0600(13) Uani 1 1 d . . .
H11A H 0.0480 0.0678 0.1359 0.072 Uiso 1 1 calc R . .
H11B H 0.0809 0.0172 0.1744 0.072 Uiso 1 1 calc R . .
C12 C 0.04475(15) -0.1089(4) 0.1478(3) 0.0869(18) Uani 1 1 d . . .
H12A H 0.0317 -0.1045 0.1854 0.130 Uiso 1 1 calc R . .
H12B H 0.0614 -0.1721 0.1509 0.130 Uiso 1 1 calc R . .
H12C H 0.0286 -0.1214 0.1127 0.130 Uiso 1 1 calc R . .
C13 C 0.16089(12) 0.3432(3) 0.17033(18) 0.0410(11) Uani 1 1 d . . .
C14 C 0.16080(13) 0.4513(4) 0.1990(2) 0.0558(13) Uani 1 1 d . . .
H14A H 0.1447 0.5077 0.1852 0.067 Uiso 1 1 calc R . .
C15 C 0.18467(16) 0.4754(5) 0.2482(2) 0.0744(17) Uani 1 1 d . . .
H15A H 0.1844 0.5478 0.2674 0.089 Uiso 1 1 calc R . .
C16 C 0.20863(15) 0.3929(5) 0.2686(2) 0.0720(16) Uani 1 1 d . . .
H16A H 0.2250 0.4100 0.3009 0.086 Uiso 1 1 calc R . .
C17 C 0.20853(13) 0.2861(5) 0.2418(2) 0.0632(14) Uani 1 1 d . . .
H17A H 0.2243 0.2296 0.2567 0.076 Uiso 1 1 calc R . .
C18 C 0.18523(12) 0.2609(4) 0.1928(2) 0.0495(12) Uani 1 1 d . . .
H18A H 0.1857 0.1878 0.1744 0.059 Uiso 1 1 calc R . .
C19 C 0.08950(11) 0.3724(3) 0.1211(2) 0.0437(11) Uani 1 1 d . . .
C20 C 0.07819(14) 0.3596(4) 0.1810(2) 0.0662(15) Uani 1 1 d . . .
H20A H 0.0936 0.3295 0.2118 0.079 Uiso 1 1 calc R . .
C21 C 0.04427(16) 0.3907(5) 0.1957(3) 0.0853(18) Uani 1 1 d . . .
H21A H 0.0369 0.3827 0.2366 0.102 Uiso 1 1 calc R . .
C22 C 0.02140(15) 0.4334(5) 0.1505(3) 0.0846(18) Uani 1 1 d . . .
H22A H -0.0018 0.4523 0.1604 0.101 Uiso 1 1 calc R . .
C23 C 0.03207(14) 0.4484(5) 0.0916(3) 0.0843(18) Uani 1 1 d . . .
H23A H 0.0166 0.4798 0.0613 0.101 Uiso 1 1 calc R . .
C24 C 0.06636(13) 0.4166(4) 0.0763(2) 0.0580(13) Uani 1 1 d . . .
H24A H 0.0736 0.4255 0.0355 0.070 Uiso 1 1 calc R . .
C25 C 0.16636(12) 0.1410(3) -0.09151(19) 0.0397(10) Uani 1 1 d . . .
C26 C 0.15403(13) 0.0435(4) -0.1238(2) 0.0508(12) Uani 1 1 d . . .
H26A H 0.1307 0.0190 -0.1193 0.061 Uiso 1 1 calc R . .
C27 C 0.17595(15) -0.0174(4) -0.1623(2) 0.0603(14) Uani 1 1 d . . .
H27A H 0.1673 -0.0826 -0.1835 0.072 Uiso 1 1 calc R . .
C28 C 0.20994(15) 0.0170(5) -0.1694(2) 0.0649(15) Uani 1 1 d . . .
H28A H 0.2245 -0.0245 -0.1957 0.078 Uiso 1 1 calc R . .
C29 C 0.22314(13) 0.1125(4) -0.1382(2) 0.0598(14) Uani 1 1 d . . .
H29A H 0.2465 0.1359 -0.1432 0.072 Uiso 1 1 calc R . .
C30 C 0.20141(12) 0.1734(4) -0.0995(2) 0.0468(11) Uani 1 1 d . . .
H30A H 0.2105 0.2378 -0.0781 0.056 Uiso 1 1 calc R . .
C31 C 0.10262(12) 0.2651(3) -0.1044(2) 0.0423(11) Uani 1 1 d . . .
C32 C 0.11187(13) 0.2860(4) -0.1644(2) 0.0564(13) Uani 1 1 d . . .
H32A H 0.1355 0.2785 -0.1751 0.068 Uiso 1 1 calc R . .
C33 C 0.08654(16) 0.3181(4) -0.2096(2) 0.0744(16) Uani 1 1 d . . .
H33A H 0.0934 0.3334 -0.2501 0.089 Uiso 1 1 calc R . .
C34 C 0.05191(16) 0.3273(5) -0.1953(3) 0.0737(17) Uani 1 1 d . . .
H34A H 0.0349 0.3478 -0.2259 0.088 Uiso 1 1 calc R . .
C35 C 0.04220(14) 0.3063(5) -0.1354(3) 0.0769(17) Uani 1 1 d . . .
H35A H 0.0184 0.3121 -0.1256 0.092 Uiso 1 1 calc R . .
C36 C 0.06731(13) 0.2763(4) -0.0890(2) 0.0594(13) Uani 1 1 d . . .
H36A H 0.0605 0.2640 -0.0482 0.071 Uiso 1 1 calc R . .
C37 C -0.0504(2) 0.1017(7) 0.1723(4) 0.102(2) Uani 1 1 d . . .
C38 C 0.33591(15) 0.6721(5) -0.1846(3) 0.0659(15) Uani 1 1 d . . .
F1 F -0.06630(15) 0.1765(5) 0.2064(2) 0.181(2) Uani 1 1 d . . .
F2 F -0.01776(13) 0.0917(5) 0.1923(2) 0.195(3) Uani 1 1 d . . .
F3 F -0.06600(15) 0.0007(4) 0.1845(2) 0.164(2) Uani 1 1 d . . .
F4 F 0.31808(10) 0.7132(3) -0.23391(16) 0.1021(11) Uani 1 1 d . . .
F5 F 0.35413(9) 0.7614(3) -0.16073(17) 0.1118(13) Uani 1 1 d . . .
F6 F 0.35912(9) 0.5977(3) -0.20491(15) 0.0908(10) Uani 1 1 d . . .
H100 H 0.1233(9) 0.448(3) -0.0107(17) 0.052(11) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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
C1 Fe1 C2 94.8(2) . . ?
C1 Fe1 C3 93.6(2) . . ?
C2 Fe1 C3 93.4(2) . . ?
C1 Fe1 S1 96.61(18) . . ?
C2 Fe1 S1 90.99(18) . . ?
C3 Fe1 S1 168.50(16) . . ?
C1 Fe1 S2 94.26(17) . . ?
C2 Fe1 S2 170.20(16) . . ?
C3 Fe1 S2 89.83(17) . . ?
S1 Fe1 S2 84.18(6) . . ?
C1 Fe1 Fe2 136.04(17) . . ?
C2 Fe1 Fe2 115.85(15) . . ?
C3 Fe1 Fe2 113.85(16) . . ?
S1 Fe1 Fe2 54.77(4) . . ?
S2 Fe1 Fe2 54.49(3) . . ?
C1 Fe1 H100 174.4(12) . . ?
C2 Fe1 H100 88.3(12) . . ?
C3 Fe1 H100 90.9(13) . . ?
S1 Fe1 H100 78.6(13) . . ?
S2 Fe1 H100 82.4(12) . . ?
Fe2 Fe1 H100 38.5(12) . . ?
C4 Fe2 P1 87.28(14) . . ?
C4 Fe2 P2 90.61(13) . . ?
P1 Fe2 P2 95.82(6) . . ?
C4 Fe2 S2 100.65(13) . . ?
P1 Fe2 S2 89.95(5) . . ?
P2 Fe2 S2 167.59(5) . . ?
C4 Fe2 S1 103.86(14) . . ?
P1 Fe2 S1 168.13(5) . . ?
P2 Fe2 S1 88.27(6) . . ?
S2 Fe2 S1 84.02(6) . . ?
C4 Fe2 Fe1 145.16(13) . . ?
P1 Fe2 Fe1 113.85(4) . . ?
P2 Fe2 Fe1 113.01(5) . . ?
S2 Fe2 Fe1 54.59(5) . . ?
S1 Fe2 Fe1 54.42(4) . . ?
C4 Fe2 H100 177.4(12) . . ?
P1 Fe2 H100 91.5(13) . . ?
P2 Fe2 H100 87.3(12) . . ?
S2 Fe2 H100 81.6(12) . . ?
S1 Fe2 H100 77.5(13) . . ?
Fe1 Fe2 H100 37.4(12) . . ?
C13 P1 C19 104.2(2) . . ?
C13 P1 C8 100.02(18) . . ?
C19 P1 C8 99.18(19) . . ?
C13 P1 Fe2 113.94(15) . . ?
C19 P1 Fe2 122.75(15) . . ?
C8 P1 Fe2 113.50(14) . . ?
C25 P2 C31 100.5(2) . . ?
C25 P2 C9 96.96(19) . . ?
C31 P2 C9 104.86(19) . . ?
C25 P2 Fe2 117.53(15) . . ?
C31 P2 Fe2 115.69(13) . . ?
C9 P2 Fe2 118.26(14) . . ?
C5 S1 Fe1 110.73(16) . . ?
C5 S1 Fe2 112.78(15) . . ?
Fe1 S1 Fe2 70.80(5) . . ?
C7 S2 Fe2 113.01(15) . . ?
C7 S2 Fe1 110.51(16) . . ?
Fe2 S2 Fe1 70.92(5) . . ?
O6 S3 O5 115.8(3) . . ?
O6 S3 O7 115.5(2) . . ?
O5 S3 O7 113.2(3) . . ?
O6 S3 C37 104.4(3) . . ?
O5 S3 C37 102.1(3) . . ?
O7 S3 C37 103.6(3) . . ?
O8 S4 O10 115.3(3) . . ?
O8 S4 O9 114.5(2) . . ?
O10 S4 O9 115.1(3) . . ?
O8 S4 C38 105.0(3) . . ?
O10 S4 C38 102.4(3) . . ?
O9 S4 C38 102.2(3) . . ?
HW1 OW1 HW2 101(3) . . ?
C8 N1 C9 112.9(3) . . ?
C8 N1 C10 110.4(3) . . ?
C9 N1 C10 108.2(3) . . ?
C8 N1 H101 111(2) . . ?
C9 N1 H101 110(2) . . ?
C10 N1 H101 104(2) . . ?
O1 C1 Fe1 175.9(5) . . ?
O2 C2 Fe1 177.8(6) . . ?
O3 C3 Fe1 179.0(5) . . ?
O4 C4 Fe2 178.0(4) . . ?
C6 C5 S1 116.6(3) . . ?
C6 C5 H5A 108.1 . . ?
S1 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
S1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 115.9(4) . . ?
C7 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6C 108.3 . . ?
C5 C6 H6C 108.3 . . ?
H6B C6 H6C 107.4 . . ?
C6 C7 S2 116.7(3) . . ?
C6 C7 H7A 108.1 . . ?
S2 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
S2 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N1 C8 P1 114.2(3) . . ?
N1 C8 H8A 108.7 . . ?
P1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
P1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 P2 120.5(3) . . ?
N1 C9 H9A 107.2 . . ?
P2 C9 H9A 107.2 . . ?
N1 C9 H9B 107.2 . . ?
P2 C9 H9B 107.2 . . ?
H9A C9 H9B 106.8 . . ?
C11 C10 N1 114.1(4) . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 110.0(4) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.1(4) . . ?
C14 C13 P1 119.4(3) . . ?
C18 C13 P1 122.2(3) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18A 119.5 . . ?
C13 C18 H18A 119.5 . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 P1 120.8(4) . . ?
C20 C19 P1 120.1(4) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 120.3(5) . . ?
C19 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C30 C25 C26 117.3(4) . . ?
C30 C25 P2 123.0(3) . . ?
C26 C25 P2 119.7(4) . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C29 C30 C25 121.6(4) . . ?
C29 C30 H30A 119.2 . . ?
C25 C30 H30A 119.2 . . ?
C32 C31 C36 119.1(4) . . ?
C32 C31 P2 120.8(4) . . ?
C36 C31 P2 120.1(4) . . ?
C31 C32 C33 120.8(5) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.3(5) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 119.1(5) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
F2 C37 F1 109.1(6) . . ?
F2 C37 F3 106.1(7) . . ?
F1 C37 F3 104.8(7) . . ?
F2 C37 S3 112.5(6) . . ?
F1 C37 S3 113.2(6) . . ?
F3 C37 S3 110.7(5) . . ?
F6 C38 F4 107.2(5) . . ?
F6 C38 F5 107.1(5) . . ?
F4 C38 F5 105.6(4) . . ?
F6 C38 S4 112.6(4) . . ?
F4 C38 S4 112.3(4) . . ?
F5 C38 S4 111.6(4) . . ?
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 C1 1.797(6) . ?
Fe1 C2 1.810(6) . ?
Fe1 C3 1.809(5) . ?
Fe1 S1 2.2497(16) . ?
Fe1 S2 2.2527(16) . ?
Fe1 Fe2 2.6121(16) . ?
Fe1 H100 1.63(4) . ?
Fe2 C4 1.737(4) . ?
Fe2 P1 2.2182(17) . ?
Fe2 P2 2.2313(15) . ?
Fe2 S2 2.2500(16) . ?
Fe2 S1 2.2595(16) . ?
Fe2 H100 1.68(3) . ?
P1 C13 1.809(4) . ?
P1 C19 1.826(4) . ?
P1 C8 1.839(4) . ?
P2 C25 1.815(4) . ?
P2 C31 1.822(4) . ?
P2 C9 1.861(4) . ?
S1 C5 1.825(5) . ?
S2 C7 1.823(5) . ?
S3 O6 1.411(3) . ?
S3 O5 1.428(4) . ?
S3 O7 1.453(4) . ?
S3 C37 1.784(8) . ?
S4 O8 1.411(3) . ?
S4 O10 1.412(4) . ?
S4 O9 1.429(4) . ?
S4 C38 1.792(6) . ?
OW1 HW1 0.860(19) . ?
O1 C1 1.118(5) . ?
O2 C2 1.126(5) . ?
O3 C3 1.125(5) . ?
O4 C4 1.143(4) . ?
N1 C8 1.485(5) . ?
N1 C9 1.507(5) . ?
N1 C10 1.531(5) . ?
N1 H101 0.893(18) . ?
C5 C6 1.497(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.491(6) . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.515(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.388(5) . ?
C13 C18 1.392(5) . ?
C14 C15 1.387(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.357(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.372(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.370(6) . ?
C19 C20 1.372(6) . ?
C20 C21 1.373(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.349(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.391(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C30 1.387(6) . ?
C25 C26 1.389(5) . ?
C26 C27 1.378(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.353(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.370(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(6) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.365(6) . ?
C31 C36 1.386(6) . ?
C32 C33 1.382(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.353(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.367(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.389(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 F2 1.291(8) . ?
C37 F1 1.291(7) . ?
C37 F3 1.333(8) . ?
C38 F6 1.309(6) . ?
C38 F4 1.318(5) . ?
C38 F5 1.328(5) . ?
