#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033146.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_7033146
loop_
_publ_author_name
'Goy, Roman'
'Bertini, Luca'
'Elleouet, Catherine'
'Görls, Helmar'
'Zampella, Giuseppe'
'Talarmin, Jean'
'De Gioia, Luca'
'Schollhammer, Philippe'
'Apfel, Ulf-Peter'
'Weigand, Wolfgang'
_publ_section_title
;
 A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe]
 hydrogenase subsite model.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1690
_journal_page_last               1699
_journal_paper_doi               10.1039/c4dt03223c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H60 Fe4 O10 P2 S4 Si2, 2 H2 O'
_chemical_formula_sum            'C68 H64 Fe4 O12 P2 S4 Si2'
_chemical_formula_weight         1542.95
_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                98.998(2)
_cell_angle_beta                 100.977(2)
_cell_angle_gamma                102.728(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1625(2)
_cell_length_b                   17.4213(5)
_cell_length_c                   19.7848(5)
_cell_measurement_temperature    133(2)
_cell_volume                     3604.34(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0776
_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)+(0.0000P)²+18.8775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                12708
_reflns_number_total             15488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03223c2.cif
_cod_data_source_block           FO5354
_cod_depositor_comments
'Adding full bibliography for 7033144--7033148.cif.'
_cod_original_cell_volume        3604.34(15)
_cod_database_code               7033146
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {79cdea02-5ff3-4cc7-a470-ff21414b2ab3}
#END Tags that were not found in dictionaries
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
Fe1A Fe 0.87226(6) 0.64127(4) 0.66250(4) 0.02051(16) Uani 1 1 d . . .
Fe2A Fe 0.77263(6) 0.49025(4) 0.63575(4) 0.01842(15) Uani 1 1 d . . .
S1A S 0.92460(11) 0.55865(8) 0.73430(7) 0.0213(3) Uani 1 1 d . . .
S2A S 0.66992(11) 0.58312(7) 0.66109(6) 0.0190(2) Uani 1 1 d . . .
P1A P 0.69143(12) 0.47440(8) 0.52078(7) 0.0216(3) Uani 1 1 d . . .
Si1A Si 0.72176(13) 0.55447(8) 0.82231(8) 0.0210(3) Uani 1 1 d . . .
O1A O 0.9590(5) 0.7828(2) 0.7778(2) 0.0452(11) Uani 1 1 d . . .
O2A O 1.0964(4) 0.6337(3) 0.6068(2) 0.0388(10) Uani 1 1 d . . .
O3A O 0.7761(4) 0.7178(2) 0.5489(2) 0.0384(10) Uani 1 1 d . . .
O4A O 0.9530(4) 0.4060(2) 0.5923(2) 0.0355(9) Uani 1 1 d . . .
O5A O 0.5987(4) 0.3429(2) 0.6473(2) 0.0370(10) Uani 1 1 d . . .
C1A C 0.8920(5) 0.5939(3) 0.8215(3) 0.0228(10) Uani 1 1 d . A .
H1AA H 0.9029 0.6530 0.8251 0.027 Uiso 1 1 calc R . .
C2A C 0.6323(5) 0.5926(3) 0.7485(3) 0.0218(10) Uani 1 1 d . . .
H2AA H 0.6518 0.6519 0.7666 0.026 Uiso 1 1 calc R . .
C3A C 0.9956(5) 0.5880(4) 0.8811(3) 0.0288(12) Uani 1 1 d . . .
C4A C 1.0048(11) 0.6382(8) 0.9500(6) 0.035(3) Uani 0.50 1 d P A 1
H4AA H 0.9438 0.6674 0.9561 0.043 Uiso 0.50 1 calc PR A 1
C5A C 1.1049(11) 0.6423(9) 1.0065(6) 0.040(3) Uani 0.50 1 d P A 1
H5AA H 1.1167 0.6765 1.0509 0.048 Uiso 0.50 1 calc PR A 1
C4AB C 0.9686(11) 0.5534(8) 0.9388(7) 0.043(3) Uani 0.50 1 d P A 2
H4AB H 0.8833 0.5306 0.9394 0.052 Uiso 0.50 1 calc PR A 2
C5AB C 1.0642(12) 0.5522(9) 0.9937(7) 0.053(4) Uani 0.50 1 d P A 2
H5AB H 1.0460 0.5264 1.0308 0.064 Uiso 0.50 1 calc PR A 2
C6A C 1.1917(7) 0.5909(6) 0.9938(4) 0.066(2) Uani 1 1 d . . .
H6AA H 1.2480 0.5819 1.0324 0.079 Uiso 0.50 1 calc PR A 1
H6AX H 1.2571 0.6084 1.0356 0.079 Uiso 0.50 1 calc PR A 2
C7A C 1.191(2) 0.5591(10) 0.9310(12) 0.037(4) Uani 0.50 1 d P A 1
H7AA H 1.2591 0.5382 0.9222 0.044 Uiso 0.50 1 calc PR A 1
C8A C 1.0901(15) 0.5544(8) 0.8753(8) 0.034(3) Uani 0.50 1 d P A 1
H8AA H 1.0892 0.5254 0.8302 0.041 Uiso 0.50 1 calc PR A 1
C7AB C 1.211(2) 0.6004(16) 0.9326(14) 0.072(8) Uani 0.50 1 d P A 2
H7AB H 1.2943 0.6071 0.9254 0.086 Uiso 0.50 1 calc PR A 2
C8AB C 1.1142(14) 0.6009(13) 0.8775(8) 0.055(5) Uani 0.50 1 d P A 2
H8AB H 1.1348 0.6111 0.8348 0.066 Uiso 0.50 1 calc PR A 2
C9A C 0.4902(5) 0.5639(3) 0.7378(3) 0.0247(11) Uani 1 1 d . . .
C10A C 0.4255(5) 0.4842(3) 0.7094(3) 0.0286(12) Uani 1 1 d . . .
H10A H 0.4705 0.4465 0.6952 0.034 Uiso 1 1 calc R . .
C11A C 0.2953(5) 0.4589(4) 0.7016(3) 0.0339(13) Uani 1 1 d . . .
H11A H 0.2518 0.4041 0.6827 0.041 Uiso 1 1 calc R . .
C12A C 0.2303(5) 0.5136(4) 0.7214(3) 0.0400(15) Uani 1 1 d . . .
H12A H 0.1417 0.4962 0.7169 0.048 Uiso 1 1 calc R . .
C13A C 0.2914(6) 0.5924(5) 0.7474(4) 0.0464(17) Uani 1 1 d . . .
H13A H 0.2447 0.6298 0.7594 0.056 Uiso 1 1 calc R . .
C14A C 0.4226(5) 0.6190(4) 0.7566(3) 0.0377(14) Uani 1 1 d . . .
H14A H 0.4650 0.6740 0.7755 0.045 Uiso 1 1 calc R . .
C15A C 0.6867(5) 0.6133(3) 0.9010(3) 0.0266(11) Uani 1 1 d . . .
C16A C 0.6233(6) 0.5802(4) 0.9475(4) 0.0449(16) Uani 1 1 d . . .
H16A H 0.6024 0.5235 0.9434 0.054 Uiso 1 1 calc R . .
C17A C 0.5893(8) 0.6277(5) 1.0003(4) 0.059(2) Uani 1 1 d . . .
H17A H 0.5429 0.6030 1.0302 0.071 Uiso 1 1 calc R . .
C18A C 0.6220(8) 0.7094(5) 1.0093(4) 0.061(2) Uani 1 1 d . . .
H18A H 0.5998 0.7417 1.0459 0.074 Uiso 1 1 calc R . .
C19A C 0.6872(8) 0.7446(4) 0.9653(4) 0.057(2) Uani 1 1 d . . .
H19A H 0.7111 0.8015 0.9714 0.069 Uiso 1 1 calc R . .
C20A C 0.7182(7) 0.6973(4) 0.9122(4) 0.0449(16) Uani 1 1 d . . .
H20A H 0.7627 0.7228 0.8819 0.054 Uiso 1 1 calc R . .
C21A C 0.6802(5) 0.4441(3) 0.8206(3) 0.0238(11) Uani 1 1 d . . .
C22A C 0.7688(6) 0.3995(3) 0.8130(3) 0.0300(12) Uani 1 1 d . . .
H22A H 0.8485 0.4256 0.8062 0.036 Uiso 1 1 calc R . .
C23A C 0.7437(7) 0.3182(4) 0.8152(3) 0.0406(15) Uani 1 1 d . . .
H23A H 0.8054 0.2894 0.8094 0.049 Uiso 1 1 calc R . .
C24A C 0.6278(7) 0.2791(4) 0.8257(4) 0.0449(16) Uani 1 1 d . . .
H24A H 0.6102 0.2238 0.8279 0.054 Uiso 1 1 calc R . .
C25A C 0.5391(6) 0.3215(4) 0.8328(3) 0.0392(14) Uani 1 1 d . . .
H25A H 0.4598 0.2949 0.8398 0.047 Uiso 1 1 calc R . .
C26A C 0.5632(5) 0.4030(3) 0.8301(3) 0.0317(12) Uani 1 1 d . . .
H26A H 0.5000 0.4308 0.8346 0.038 Uiso 1 1 calc R . .
C27A C 0.9249(5) 0.7301(3) 0.7309(3) 0.0287(12) Uani 1 1 d . . .
C28A C 1.0108(5) 0.6368(3) 0.6292(3) 0.0287(12) Uani 1 1 d . . .
C29A C 0.8135(5) 0.6875(3) 0.5928(3) 0.0262(11) Uani 1 1 d . . .
C30A C 0.8839(5) 0.4407(3) 0.6101(3) 0.0258(11) Uani 1 1 d . . .
C31A C 0.6678(5) 0.4013(3) 0.6450(3) 0.0239(11) Uani 1 1 d . . .
C32A C 0.5623(4) 0.5195(3) 0.4908(3) 0.0217(10) Uani 1 1 d . . .
H32A H 0.5881 0.5776 0.5126 0.026 Uiso 1 1 calc R . .
H32B H 0.5476 0.5143 0.4392 0.026 Uiso 1 1 calc R . .
C33A C 0.6314(5) 0.3695(3) 0.4742(3) 0.0332(13) Uani 1 1 d . . .
H33A H 0.5955 0.3673 0.4245 0.050 Uiso 1 1 calc R . .
H33B H 0.5658 0.3419 0.4950 0.050 Uiso 1 1 calc R . .
H33C H 0.7006 0.3431 0.4780 0.050 Uiso 1 1 calc R . .
C34A C 0.8043(5) 0.5134(4) 0.4713(3) 0.0302(12) Uani 1 1 d . . .
H34A H 0.7663 0.4946 0.4208 0.045 Uiso 1 1 calc R . .
H34B H 0.8802 0.4942 0.4835 0.045 Uiso 1 1 calc R . .
H34C H 0.8270 0.5723 0.4829 0.045 Uiso 1 1 calc R . .
Fe1B Fe 0.73916(7) 0.92984(5) 0.75057(5) 0.0319(2) Uani 1 1 d . . .
Fe2B Fe 0.74424(7) 0.98281(5) 0.63767(5) 0.02951(19) Uani 1 1 d . . .
S1B S 0.86526(12) 0.90386(8) 0.67718(8) 0.0290(3) Uani 1 1 d . . .
S2B S 0.80654(12) 1.06086(8) 0.74548(8) 0.0295(3) Uani 1 1 d . . .
P1B P 0.59083(14) 1.04566(9) 0.61621(9) 0.0339(4) Uani 1 1 d . . .
Si1B Si 1.09976(14) 1.05643(9) 0.75347(9) 0.0309(4) Uani 1 1 d . . .
O1B O 0.8810(5) 0.9077(3) 0.8838(3) 0.0562(13) Uani 1 1 d . . .
O2B O 0.5819(4) 0.7658(2) 0.6886(3) 0.0471(12) Uani 1 1 d . . .
O3B O 0.5421(5) 0.9676(3) 0.8190(3) 0.0682(17) Uani 1 1 d . . .
O4B O 0.5774(4) 0.8367(2) 0.5425(2) 0.0429(11) Uani 1 1 d . . .
O5B O 0.8708(4) 1.0604(3) 0.5409(3) 0.0467(11) Uani 1 1 d . . .
C1B C 1.0334(5) 0.9437(3) 0.7231(3) 0.0321(13) Uani 1 1 d . . .
H1BA H 1.0379 0.9241 0.7681 0.039 Uiso 1 1 calc R . .
C2B C 0.9769(5) 1.1019(3) 0.7872(3) 0.0315(12) Uani 1 1 d . . .
H2BA H 0.9855 1.0938 0.8367 0.038 Uiso 1 1 calc R . .
C3B C 1.1151(5) 0.9002(3) 0.6860(4) 0.0405(16) Uani 1 1 d . . .
C4B C 1.2180(6) 0.8841(4) 0.7272(5) 0.065(3) Uani 1 1 d . . .
H4BA H 1.2367 0.9007 0.7769 0.078 Uiso 1 1 calc R . .
C5B C 1.2935(7) 0.8439(5) 0.6958(6) 0.083(4) Uani 1 1 d . . .
H5BA H 1.3639 0.8332 0.7245 0.100 Uiso 1 1 calc R . .
C6B C 1.2694(7) 0.8190(4) 0.6243(6) 0.077(3) Uani 1 1 d . . .
H6BA H 1.3226 0.7919 0.6035 0.093 Uiso 1 1 calc R . .
C7B C 1.1681(9) 0.8339(4) 0.5837(5) 0.069(3) Uani 1 1 d . . .
H7BA H 1.1504 0.8171 0.5340 0.083 Uiso 1 1 calc R . .
C8B C 1.0884(7) 0.8740(4) 0.6146(4) 0.0504(18) Uani 1 1 d . . .
H8BA H 1.0162 0.8827 0.5858 0.061 Uiso 1 1 calc R . .
C9B C 1.0113(5) 1.1922(3) 0.7940(3) 0.0327(13) Uani 1 1 d . . .
C10B C 0.9880(6) 1.2269(4) 0.7355(4) 0.0389(14) Uani 1 1 d . . .
H10B H 0.9462 1.1941 0.6905 0.047 Uiso 1 1 calc R . .
C11B C 1.0269(7) 1.3106(4) 0.7437(4) 0.0526(19) Uani 1 1 d . . .
H11B H 1.0114 1.3346 0.7040 0.063 Uiso 1 1 calc R . .
C12B C 1.0869(8) 1.3580(4) 0.8082(5) 0.065(2) Uani 1 1 d . . .
H12B H 1.1141 1.4147 0.8128 0.078 Uiso 1 1 calc R . .
C13B C 1.1080(8) 1.3254(5) 0.8656(5) 0.066(2) Uani 1 1 d . . .
H13B H 1.1478 1.3590 0.9106 0.079 Uiso 1 1 calc R . .
C14B C 1.0708(6) 1.2422(4) 0.8582(4) 0.0483(17) Uani 1 1 d . . .
H14B H 1.0869 1.2194 0.8986 0.058 Uiso 1 1 calc R . .
C15B C 1.2255(5) 1.0682(3) 0.8355(3) 0.0343(13) Uani 1 1 d . . .
C16B C 1.3547(6) 1.0955(4) 0.8404(4) 0.0409(15) Uani 1 1 d . . .
H16B H 1.3820 1.1125 0.8012 0.049 Uiso 1 1 calc R . .
C17B C 1.4447(6) 1.0986(4) 0.9005(4) 0.0482(18) Uani 1 1 d . . .
H17B H 1.5319 1.1184 0.9024 0.058 Uiso 1 1 calc R . .
C18B C 1.4068(7) 1.0730(4) 0.9576(4) 0.0537(19) Uani 1 1 d . . .
H18B H 1.4680 1.0747 0.9987 0.064 Uiso 1 1 calc R . .
C19B C 1.2806(7) 1.0450(4) 0.9547(4) 0.0522(18) Uani 1 1 d . . .
H19B H 1.2543 1.0274 0.9939 0.063 Uiso 1 1 calc R . .
C20B C 1.1915(7) 1.0425(4) 0.8944(4) 0.0468(16) Uani 1 1 d . . .
H20B H 1.1045 1.0227 0.8931 0.056 Uiso 1 1 calc R . .
C21B C 1.1704(5) 1.1109(3) 0.6900(3) 0.0320(13) Uani 1 1 d . . .
C22B C 1.1501(5) 1.0799(4) 0.6181(3) 0.0360(14) Uani 1 1 d . . .
H22B H 1.0975 1.0272 0.5985 0.043 Uiso 1 1 calc R . .
C23B C 1.2055(6) 1.1247(4) 0.5749(4) 0.0409(15) Uani 1 1 d . . .
H23B H 1.1884 1.1028 0.5259 0.049 Uiso 1 1 calc R . .
C24B C 1.2851(6) 1.2007(4) 0.6019(4) 0.0383(14) Uani 1 1 d . . .
H24B H 1.3239 1.2304 0.5719 0.046 Uiso 1 1 calc R . .
C25B C 1.3078(6) 1.2332(4) 0.6729(4) 0.0372(14) Uani 1 1 d . . .
H25B H 1.3623 1.2854 0.6922 0.045 Uiso 1 1 calc R . .
C26B C 1.2504(5) 1.1887(3) 0.7160(3) 0.0361(14) Uani 1 1 d . . .
H26B H 1.2657 1.2117 0.7646 0.043 Uiso 1 1 calc R . .
C27B C 0.8279(6) 0.9167(4) 0.8316(4) 0.0405(15) Uani 1 1 d . . .
C28B C 0.6433(5) 0.8289(3) 0.7125(4) 0.0368(14) Uani 1 1 d . . .
C29B C 0.6171(6) 0.9541(4) 0.7904(4) 0.0444(16) Uani 1 1 d . . .
C30B C 0.6442(5) 0.8940(3) 0.5799(3) 0.0328(13) Uani 1 1 d . . .
C31B C 0.8230(5) 1.0301(4) 0.5796(4) 0.0354(14) Uani 1 1 d . . .
C32B C 0.4729(5) 1.0023(3) 0.5328(3) 0.0344(14) Uani 1 1 d . . .
H32C H 0.4272 0.9474 0.5346 0.041 Uiso 1 1 calc R . .
H32D H 0.4106 1.0349 0.5282 0.041 Uiso 1 1 calc R . .
C33B C 0.6463(6) 1.1509(3) 0.6115(4) 0.0451(17) Uani 1 1 d . . .
H33D H 0.5737 1.1736 0.6008 0.068 Uiso 1 1 calc R . .
H33E H 0.6930 1.1545 0.5744 0.068 Uiso 1 1 calc R . .
H33F H 0.7019 1.1810 0.6567 0.068 Uiso 1 1 calc R . .
C34B C 0.4903(6) 1.0521(4) 0.6780(4) 0.0475(17) Uani 1 1 d . . .
H34D H 0.4327 1.0849 0.6642 0.071 Uiso 1 1 calc R . .
H34E H 0.5428 1.0768 0.7254 0.071 Uiso 1 1 calc R . .
H34F H 0.4412 0.9980 0.6779 0.071 Uiso 1 1 calc R . .
O1W O 1.8223(4) 1.1328(3) 0.9410(4) 0.0735(19) Uani 1 1 d . . .
H1W1 H 1.7938 1.1360 0.9758 0.088 Uiso 1 1 d R . .
H2W1 H 1.8992 1.1253 0.9648 0.088 Uiso 1 1 d R . .
O2W O 1.7402(7) 1.1828(4) 1.0718(4) 0.057(3) Uani 0.689(14) 1 d P B 1
O2WA O 1.869(2) 1.1786(10) 1.0598(10) 0.080(9) Uani 0.311(14) 1 d P B 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
C27A Fe1A C29A 97.1(2) .
C27A Fe1A C28A 103.7(3) .
C29A Fe1A C28A 91.1(2) .
C27A Fe1A S2A 107.65(18) .
C29A Fe1A S2A 87.92(17) .
C28A Fe1A S2A 148.47(18) .
C27A Fe1A S1A 94.58(18) .
C29A Fe1A S1A 168.01(18) .
C28A Fe1A S1A 88.54(18) .
S2A Fe1A S1A 86.12(5) .
C27A Fe1A Fe2A 143.93(18) .
C29A Fe1A Fe2A 111.85(17) .
C28A Fe1A Fe2A 96.88(18) .
S2A Fe1A Fe2A 54.88(4) .
S1A Fe1A Fe2A 56.34(4) .
C30A Fe2A C31A 94.8(2) .
C30A Fe2A S2A 163.20(18) .
C31A Fe2A S2A 101.96(16) .
C30A Fe2A P1A 85.77(18) .
C31A Fe2A P1A 94.71(18) .
S2A Fe2A P1A 91.23(5) .
C30A Fe2A S1A 87.90(18) .
C31A Fe2A S1A 115.84(18) .
S2A Fe2A S1A 86.24(5) .
P1A Fe2A S1A 149.21(6) .
C30A Fe2A Fe1A 108.16(17) .
C31A Fe2A Fe1A 154.35(16) .
S2A Fe2A Fe1A 55.88(4) .
P1A Fe2A Fe1A 98.22(5) .
S1A Fe2A Fe1A 55.55(4) .
C1A S1A Fe1A 108.15(17) .
C1A S1A Fe2A 124.40(16) .
Fe1A S1A Fe2A 68.11(4) .
C2A S2A Fe2A 115.52(17) .
C2A S2A Fe1A 114.64(17) .
Fe2A S2A Fe1A 69.24(4) .
C34A P1A C33A 101.5(3) .
C34A P1A C32A 101.2(2) .
C33A P1A C32A 103.3(3) .
C34A P1A Fe2A 114.56(19) .
C33A P1A Fe2A 114.1(2) .
C32A P1A Fe2A 119.79(17) .
C21A Si1A C1A 112.1(2) .
C21A Si1A C15A 111.6(2) .
C1A Si1A C15A 109.3(2) .
C21A Si1A C2A 118.4(2) .
C1A Si1A C2A 104.0(2) .
C15A Si1A C2A 100.6(2) .
C3A C1A S1A 110.7(4) .
C3A C1A Si1A 120.0(4) .
S1A C1A Si1A 111.9(3) .
C3A C1A H1AA 104.1 .
S1A C1A H1AA 104.1 .
Si1A C1A H1AA 104.1 .
C9A C2A S2A 108.2(3) .
C9A C2A Si1A 112.6(3) .
S2A C2A Si1A 121.4(3) .
C9A C2A H2AA 104.3 .
S2A C2A H2AA 104.3 .
Si1A C2A H2AA 104.3 .
C8AB C3A C8A 34.7(9) .
C8AB C3A C4AB 114.2(10) .
C8A C3A C4AB 94.2(9) .
C8AB C3A C4A 102.2(10) .
C8A C3A C4A 116.8(9) .
C4AB C3A C4A 58.4(8) .
C8AB C3A C1A 122.6(8) .
C8A C3A C1A 126.8(8) .
C4AB C3A C1A 122.2(6) .
C4A C3A C1A 115.2(6) .
C5A C4A C3A 119.1(10) .
C5A C4A H4AA 120.5 .
C3A C4A H4AA 120.5 .
C4A C5A C6A 117.1(10) .
C4A C5A H5AA 121.4 .
C6A C5A H5AA 121.4 .
C5AB C4AB C3A 121.0(11) .
C5AB C4AB H4AB 119.5 .
C3A C4AB H4AB 119.5 .
C4AB C5AB C6A 118.6(11) .
C4AB C5AB H5AB 120.7 .
C6A C5AB H5AB 120.7 .
C7A C6A C7AB 31.5(12) .
C7A C6A C5AB 97.8(13) .
C7AB C6A C5AB 115.1(13) .
C7A C6A C5A 119.9(12) .
C7AB C6A C5A 103.4(13) .
C5AB C6A C5A 61.8(9) .
C7A C6A H6AA 120.0 .
C7AB C6A H6AA 128.4 .
C5AB C6A H6AA 109.6 .
C5A C6A H6AA 120.0 .
C7A C6A H6AX 131.9 .
C7AB C6A H6AX 122.4 .
C5AB C6A H6AX 122.4 .
C5A C6A H6AX 103.0 .
H6AA C6A H6AX 27.0 .
C6A C7A C8A 120.9(18) .
C6A C7A H7AA 119.5 .
C8A C7A H7AA 119.5 .
C3A C8A C7A 124.1(15) .
C3A C8A H8AA 117.9 .
C7A C8A H8AA 117.9 .
C6A C7AB C8AB 122(2) .
C6A C7AB H7AB 119.1 .
C8AB C7AB H7AB 119.1 .
C3A C8AB C7AB 123.5(17) .
C3A C8AB H8AB 118.2 .
C7AB C8AB H8AB 118.2 .
C10A C9A C14A 119.1(5) .
C10A C9A C2A 121.7(5) .
C14A C9A C2A 119.2(5) .
C9A C10A C11A 120.6(5) .
C9A C10A H10A 119.7 .
C11A C10A H10A 119.7 .
C12A C11A C10A 119.6(6) .
C12A C11A H11A 120.2 .
C10A C11A H11A 120.2 .
C13A C12A C11A 120.6(5) .
C13A C12A H12A 119.7 .
C11A C12A H12A 119.7 .
C12A C13A C14A 120.8(6) .
C12A C13A H13A 119.6 .
C14A C13A H13A 119.6 .
C9A C14A C13A 119.3(6) .
C9A C14A H14A 120.4 .
C13A C14A H14A 120.4 .
C16A C15A C20A 115.7(5) .
C16A C15A Si1A 125.2(5) .
C20A C15A Si1A 119.0(4) .
C15A C16A C17A 121.8(6) .
C15A C16A H16A 119.1 .
C17A C16A H16A 119.1 .
C18A C17A C16A 120.5(7) .
C18A C17A H17A 119.7 .
C16A C17A H17A 119.7 .
C17A C18A C19A 119.4(7) .
C17A C18A H18A 120.3 .
C19A C18A H18A 120.3 .
C18A C19A C20A 119.9(7) .
C18A C19A H19A 120.0 .
C20A C19A H19A 120.0 .
C19A C20A C15A 122.6(7) .
C19A C20A H20A 118.7 .
C15A C20A H20A 118.7 .
C22A C21A C26A 117.1(5) .
C22A C21A Si1A 120.3(4) .
C26A C21A Si1A 122.5(4) .
C23A C22A C21A 122.0(5) .
C23A C22A H22A 119.0 .
C21A C22A H22A 119.0 .
C22A C23A C24A 119.8(6) .
C22A C23A H23A 120.1 .
C24A C23A H23A 120.1 .
C25A C24A C23A 119.3(6) .
C25A C24A H24A 120.4 .
C23A C24A H24A 120.4 .
C24A C25A C26A 121.3(6) .
C24A C25A H25A 119.4 .
C26A C25A H25A 119.4 .
C25A C26A C21A 120.6(6) .
C25A C26A H26A 119.7 .
C21A C26A H26A 119.7 .
O1A C27A Fe1A 174.9(5) .
O2A C28A Fe1A 178.5(5) .
O3A C29A Fe1A 179.1(5) .
O4A C30A Fe2A 177.5(5) .
O5A C31A Fe2A 176.5(5) .
C32A C32A P1A 113.3(5) 2_666
C32A C32A H32A 108.9 2_666
P1A C32A H32A 108.9 .
C32A C32A H32B 108.9 2_666
P1A C32A H32B 108.9 .
H32A C32A H32B 107.7 .
P1A C33A H33A 109.5 .
P1A C33A H33B 109.5 .
H33A C33A H33B 109.5 .
P1A C33A H33C 109.5 .
H33A C33A H33C 109.5 .
H33B C33A H33C 109.5 .
P1A C34A H34A 109.5 .
P1A C34A H34B 109.5 .
H34A C34A H34B 109.5 .
P1A C34A H34C 109.5 .
H34A C34A H34C 109.5 .
H34B C34A H34C 109.5 .
C27B Fe1B C29B 92.8(3) .
C27B Fe1B C28B 101.7(3) .
C29B Fe1B C28B 91.4(3) .
C27B Fe1B S2B 107.0(2) .
C29B Fe1B S2B 89.1(2) .
C28B Fe1B S2B 151.3(2) .
C27B Fe1B S1B 100.7(2) .
C29B Fe1B S1B 166.5(3) .
C28B Fe1B S1B 86.1(2) .
S2B Fe1B S1B 86.82(6) .
C27B Fe1B Fe2B 147.1(2) .
C29B Fe1B Fe2B 112.2(2) .
C28B Fe1B Fe2B 98.9(2) .
S2B Fe1B Fe2B 54.88(5) .
S1B Fe1B Fe2B 55.37(4) .
C31B Fe2B C30B 101.5(3) .
C31B Fe2B S2B 109.9(2) .
C30B Fe2B S2B 148.6(2) .
C31B Fe2B P1B 91.0(2) .
C30B Fe2B P1B 89.72(18) .
S2B Fe2B P1B 87.54(6) .
C31B Fe2B S1B 104.60(19) .
C30B Fe2B S1B 86.40(18) .
S2B Fe2B S1B 87.92(6) .
P1B Fe2B S1B 164.38(7) .
C31B Fe2B Fe1B 153.05(19) .
C30B Fe2B Fe1B 96.0(2) .
S2B Fe2B Fe1B 56.00(5) .
P1B Fe2B Fe1B 109.61(6) .
S1B Fe2B Fe1B 55.93(5) .
C1B S1B Fe2B 122.72(18) .
C1B S1B Fe1B 110.7(2) .
Fe2B S1B Fe1B 68.71(5) .
C2B S2B Fe2B 120.2(2) .
C2B S2B Fe1B 111.51(19) .
Fe2B S2B Fe1B 69.11(5) .
C34B P1B C33B 101.8(3) .
C34B P1B C32B 101.3(3) .
C33B P1B C32B 103.4(3) .
C34B P1B Fe2B 118.6(2) .
C33B P1B Fe2B 114.4(2) .
C32B P1B Fe2B 115.19(19) .
C21B Si1B C15B 109.4(3) .
C21B Si1B C1B 116.4(3) .
C15B Si1B C1B 104.1(3) .
C21B Si1B C2B 113.0(3) .
C15B Si1B C2B 103.5(3) .
C1B Si1B C2B 109.2(2) .
C3B C1B S1B 110.4(4) .
C3B C1B Si1B 115.2(4) .
S1B C1B Si1B 118.9(3) .
C3B C1B H1BA 103.3 .
S1B C1B H1BA 103.3 .
Si1B C1B H1BA 103.3 .
C9B C2B S2B 109.1(4) .
C9B C2B Si1B 110.8(4) .
S2B C2B Si1B 120.9(3) .
C9B C2B H2BA 104.9 .
S2B C2B H2BA 104.9 .
Si1B C2B H2BA 104.9 .
C8B C3B C4B 118.9(7) .
C8B C3B C1B 123.0(6) .
C4B C3B C1B 118.0(7) .
C5B C4B C3B 119.9(9) .
C5B C4B H4BA 120.0 .
C3B C4B H4BA 120.0 .
C6B C5B C4B 121.6(9) .
C6B C5B H5BA 119.2 .
C4B C5B H5BA 119.2 .
C7B C6B C5B 118.8(7) .
C7B C6B H6BA 120.6 .
C5B C6B H6BA 120.6 .
C6B C7B C8B 120.6(9) .
C6B C7B H7BA 119.7 .
C8B C7B H7BA 119.7 .
C3B C8B C7B 120.1(8) .
C3B C8B H8BA 120.0 .
C7B C8B H8BA 120.0 .
C14B C9B C10B 118.3(6) .
C14B C9B C2B 120.2(6) .
C10B C9B C2B 121.4(6) .
C9B C10B C11B 119.4(7) .
C9B C10B H10B 120.3 .
C11B C10B H10B 120.3 .
C12B C11B C10B 120.5(7) .
C12B C11B H11B 119.7 .
C10B C11B H11B 119.7 .
C13B C12B C11B 120.8(7) .
C13B C12B H12B 119.6 .
C11B C12B H12B 119.6 .
C12B C13B C14B 119.4(8) .
C12B C13B H13B 120.3 .
C14B C13B H13B 120.3 .
C9B C14B C13B 121.6(7) .
C9B C14B H14B 119.2 .
C13B C14B H14B 119.2 .
C16B C15B C20B 116.1(6) .
C16B C15B Si1B 124.1(5) .
C20B C15B Si1B 119.7(5) .
C17B C16B C15B 122.3(7) .
C17B C16B H16B 118.9 .
C15B C16B H16B 118.9 .
C18B C17B C16B 119.7(7) .
C18B C17B H17B 120.1 .
C16B C17B H17B 120.1 .
C19B C18B C17B 119.9(7) .
C19B C18B H18B 120.0 .
C17B C18B H18B 120.0 .
C18B C19B C20B 119.9(7) .
C18B C19B H19B 120.1 .
C20B C19B H19B 120.1 .
C19B C20B C15B 122.2(7) .
C19B C20B H20B 118.9 .
C15B C20B H20B 118.9 .
C22B C21B C26B 116.7(6) .
C22B C21B Si1B 124.9(4) .
C26B C21B Si1B 118.3(5) .
C23B C22B C21B 121.1(6) .
C23B C22B H22B 119.4 .
C21B C22B H22B 119.4 .
C24B C23B C22B 121.0(6) .
C24B C23B H23B 119.5 .
C22B C23B H23B 119.5 .
C23B C24B C25B 119.5(6) .
C23B C24B H24B 120.3 .
C25B C24B H24B 120.3 .
C24B C25B C26B 119.4(6) .
C24B C25B H25B 120.3 .
C26B C25B H25B 120.3 .
C25B C26B C21B 122.3(6) .
C25B C26B H26B 118.9 .
C21B C26B H26B 118.9 .
O1B C27B Fe1B 177.8(6) .
O2B C28B Fe1B 179.3(6) .
O3B C29B Fe1B 175.8(7) .
O4B C30B Fe2B 178.9(5) .
O5B C31B Fe2B 178.1(5) .
C32B C32B P1B 114.7(5) 2_676
C32B C32B H32C 108.6 2_676
P1B C32B H32C 108.6 .
C32B C32B H32D 108.6 2_676
P1B C32B H32D 108.6 .
H32C C32B H32D 107.6 .
P1B C33B H33D 109.5 .
P1B C33B H33E 109.5 .
H33D C33B H33E 109.5 .
P1B C33B H33F 109.5 .
H33D C33B H33F 109.5 .
H33E C33B H33F 109.5 .
P1B C34B H34D 109.5 .
P1B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
P1B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
H1W1 O1W H2W1 93.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A C27A 1.793(6) .
Fe1A C29A 1.794(6) .
Fe1A C28A 1.805(6) .
Fe1A S2A 2.2555(13) .
Fe1A S1A 2.2639(14) .
Fe1A Fe2A 2.5476(10) .
Fe2A C30A 1.766(5) .
Fe2A C31A 1.782(5) .
Fe2A S2A 2.2285(13) .
Fe2A P1A 2.2316(15) .
Fe2A S1A 2.2852(14) .
S1A C1A 1.868(5) .
S2A C2A 1.847(5) .
P1A C34A 1.819(5) .
P1A C33A 1.827(5) .
P1A C32A 1.834(5) .
Si1A C21A 1.869(5) .
Si1A C1A 1.877(5) .
Si1A C15A 1.881(5) .
Si1A C2A 1.900(5) .
O1A C27A 1.137(7) .
O2A C28A 1.135(6) .
O3A C29A 1.144(7) .
O4A C30A 1.152(6) .
O5A C31A 1.146(6) .
C1A C3A 1.520(7) .
C1A H1AA 1.0000 .
C2A C9A 1.517(7) .
C2A H2AA 1.0000 .
C3A C8AB 1.310(16) .
C3A C8A 1.329(16) .
C3A C4AB 1.423(13) .
C3A C4A 1.472(13) .
C4A C5A 1.402(15) .
C4A H4AA 0.9500 .
C5A C6A 1.486(15) .
C5A H5AA 0.9500 .
C4AB C5AB 1.376(16) .
C4AB H4AB 0.9500 .
C5AB C6A 1.435(15) .
C5AB H5AB 0.9500 .
C6A C7A 1.27(2) .
C6A C7AB 1.30(3) .
C6A H6AA 0.9500 .
C6A H6AX 0.9500 .
C7A C8A 1.39(3) .
C7A H7AA 0.9500 .
C8A H8AA 0.9500 .
C7AB C8AB 1.39(3) .
C7AB H7AB 0.9500 .
C8AB H8AB 0.9500 .
C9A C10A 1.387(8) .
C9A C14A 1.394(8) .
C10A C11A 1.394(7) .
C10A H10A 0.9500 .
C11A C12A 1.373(9) .
C11A H11A 0.9500 .
C12A C13A 1.359(10) .
C12A H12A 0.9500 .
C13A C14A 1.402(8) .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C15A C16A 1.385(8) .
C15A C20A 1.399(8) .
C16A C17A 1.391(9) .
C16A H16A 0.9500 .
C17A C18A 1.363(11) .
C17A H17A 0.9500 .
C18A C19A 1.370(11) .
C18A H18A 0.9500 .
C19A C20A 1.376(9) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C21A C22A 1.402(7) .
C21A C26A 1.405(7) .
C22A C23A 1.392(8) .
C22A H22A 0.9500 .
C23A C24A 1.393(9) .
C23A H23A 0.9500 .
C24A C25A 1.374(9) .
C24A H24A 0.9500 .
C25A C26A 1.397(8) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C32A C32A 1.543(9) 2_666
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
Fe1B C27B 1.792(8) .
Fe1B C29B 1.793(7) .
Fe1B C28B 1.804(6) .
Fe1B S2B 2.2649(16) .
Fe1B S1B 2.2690(16) .
Fe1B Fe2B 2.5523(13) .
Fe2B C31B 1.770(7) .
Fe2B C30B 1.775(6) .
Fe2B S2B 2.2346(17) .
Fe2B P1B 2.2376(16) .
Fe2B S1B 2.2538(16) .
S1B C1B 1.846(6) .
S2B C2B 1.851(6) .
P1B C34B 1.818(7) .
P1B C33B 1.824(6) .
P1B C32B 1.836(6) .
Si1B C21B 1.875(6) .
Si1B C15B 1.883(6) .
Si1B C1B 1.894(6) .
Si1B C2B 1.901(6) .
O1B C27B 1.141(8) .
O2B C28B 1.133(7) .
O3B C29B 1.141(8) .
O4B C30B 1.153(7) .
O5B C31B 1.144(7) .
C1B C3B 1.527(8) .
C1B H1BA 1.0000 .
C2B C9B 1.514(8) .
C2B H2BA 1.0000 .
C3B C8B 1.367(10) .
C3B C4B 1.386(10) .
C4B C5B 1.382(11) .
C4B H4BA 0.9500 .
C5B C6B 1.369(14) .
C5B H5BA 0.9500 .
C6B C7B 1.356(13) .
C6B H6BA 0.9500 .
C7B C8B 1.416(9) .
C7B H7BA 0.9500 .
C8B H8BA 0.9500 .
C9B C14B 1.376(9) .
C9B C10B 1.394(9) .
C10B C11B 1.401(9) .
C10B H10B 0.9500 .
C11B C12B 1.363(11) .
C11B H11B 0.9500 .
C12B C13B 1.353(12) .
C12B H12B 0.9500 .
C13B C14B 1.393(10) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15B C16B 1.394(8) .
C15B C20B 1.401(9) .
C16B C17B 1.388(9) .
C16B H16B 0.9500 .
C17B C18B 1.382(11) .
C17B H17B 0.9500 .
C18B C19B 1.372(10) .
C18B H18B 0.9500 .
C19B C20B 1.388(10) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
C21B C22B 1.396(9) .
C21B C26B 1.404(8) .
C22B C23B 1.385(9) .
C22B H22B 0.9500 .
C23B C24B 1.381(9) .
C23B H23B 0.9500 .
C24B C25B 1.383(9) .
C24B H24B 0.9500 .
C25B C26B 1.390(8) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C32B C32B 1.532(12) 2_676
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
O1W H1W1 0.8103 .
O1W H2W1 0.9433 .
