#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:55:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180240 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112658.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_7112658
loop_
_publ_author_name
'Wenliang Huang'
'Paul M. Abukhalil'
'Saeed I. Khan'
'Paula L. Diaconescu'
_publ_section_title
;
 Group 3 metal stilbene complexes: synthesis, reactivity, and electronic
 structure studies
;
_journal_name_full               Chem.Commun.
_journal_page_first              5221
_journal_paper_doi               10.1039/C3CC47505K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C66 H104 Fe2 N4 O2 Si4 Y2, 2(C7 H8)'
_chemical_formula_sum            'C80 H120 Fe2 N4 O2 Si4 Y2'
_chemical_formula_weight         1571.67
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.7870(10)
_cell_angle_beta                 109.7240(10)
_cell_angle_gamma                106.3010(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2100(10)
_cell_length_b                   11.7733(11)
_cell_length_c                   16.4895(15)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.63
_cell_volume                     1952.0(3)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013'
_computing_data_collection       'Bruker Apex2, 2013'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17829
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         3.632
_diffrn_source                   'Sealed X-Ray Tube'
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+0.3490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7602
_reflns_number_total             9520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc47505k.txt
_cod_data_source_block           Y2-stilbene
_cod_database_code               7112658
#BEGIN Tags that were not found in dictionaries:
_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   0.709
_shelx_estimated_absorpt_t_max   0.892
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
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
C1S C 0.2287(4) 0.8369(3) 0.1225(2) 0.0422(14) Uani 0.654(5) 1 d G U P A 1
H1S H 0.2371 0.7698 0.1527 0.051 Uiso 0.654(5) 1 calc R U P A 1
C2S C 0.1468(4) 0.9003(3) 0.1340(2) 0.0471(13) Uani 0.654(5) 1 d G U P A 1
H2S H 0.0992 0.8764 0.1720 0.057 Uiso 0.654(5) 1 calc R U P A 1
C3S C 0.1344(4) 0.9985(3) 0.0898(2) 0.0521(14) Uani 0.654(5) 1 d DG U P A 1
H3S H 0.0784 1.0417 0.0976 0.062 Uiso 0.654(5) 1 calc R U P A 1
C4S C 0.2040(4) 1.0334(3) 0.0341(2) 0.0491(15) Uani 0.654(5) 1 d G U P A 1
C5S C 0.2860(3) 0.9700(3) 0.0227(2) 0.0433(12) Uani 0.654(5) 1 d DG U P A 1
H5S H 0.3335 0.9939 -0.0153 0.052 Uiso 0.654(5) 1 calc R U P A 1
C6S C 0.2983(3) 0.8718(3) 0.0669(2) 0.0425(12) Uani 0.654(5) 1 d G U P A 1
H6S H 0.3543 0.8286 0.0591 0.051 Uiso 0.654(5) 1 calc R U P A 1
C7S C 0.1824(9) 1.1309(7) -0.0199(5) 0.099(2) Uani 0.654(5) 1 d D U P A 1
H7S1 H 0.1231 1.1670 -0.0042 0.148 Uiso 0.654(5) 1 calc R U P A 1
H7S2 H 0.1420 1.0984 -0.0813 0.148 Uiso 0.654(5) 1 calc R U P A 1
H7S3 H 0.2679 1.1915 -0.0097 0.148 Uiso 0.654(5) 1 calc R U P A 1
C8S C 0.2530(7) 0.9225(7) 0.0814(4) 0.060(3) Uani 0.346(5) 1 d G U P A 2
C9S C 0.2221(8) 1.0266(7) 0.0580(5) 0.074(4) Uani 0.346(5) 1 d DG U P A 2
H9S H 0.1709 1.0561 0.0837 0.089 Uiso 0.346(5) 1 calc R U P A 2
C10S C 0.2662(9) 1.0876(6) -0.0031(6) 0.080(3) Uani 0.346(5) 1 d G U P A 2
H10S H 0.2451 1.1588 -0.0192 0.096 Uiso 0.346(5) 1 calc R U P A 2
C11S C 0.3412(7) 1.0445(6) -0.0408(4) 0.057(3) Uani 0.346(5) 1 d G U P A 2
H11S H 0.3713 1.0861 -0.0825 0.069 Uiso 0.346(5) 1 calc R U P A 2
C12S C 0.3720(7) 0.9404(7) -0.0173(5) 0.073(3) Uani 0.346(5) 1 d G U P A 2
H12S H 0.4233 0.9109 -0.0431 0.087 Uiso 0.346(5) 1 calc R U P A 2
C13S C 0.3279(8) 0.8794(6) 0.0438(5) 0.078(4) Uani 0.346(5) 1 d DG U P A 2
H13S H 0.3490 0.8082 0.0598 0.093 Uiso 0.346(5) 1 calc R U P A 2
C14S C 0.2066(15) 0.8590(11) 0.1451(8) 0.068(4) Uani 0.346(5) 1 d D U P A 2
H14A H 0.2372 0.7883 0.1543 0.102 Uiso 0.346(5) 1 calc R U P A 2
H14B H 0.1092 0.8344 0.1240 0.102 Uiso 0.346(5) 1 calc R U P A 2
H14C H 0.2422 0.9113 0.2000 0.102 Uiso 0.346(5) 1 calc R U P A 2
Y1 Y 0.07908(2) 0.59628(2) 0.65117(2) 0.01993(7) Uani 1 1 d . . . . .
Fe1 Fe 0.04787(3) 0.59833(3) 0.85023(2) 0.02133(8) Uani 1 1 d . . . . .
Si1 Si 0.37840(6) 0.51134(6) 0.76503(4) 0.02271(14) Uani 1 1 d . . . . .
Si2 Si -0.09158(6) 0.82594(6) 0.62233(4) 0.02457(14) Uani 1 1 d . . . . .
N1 N 0.22718(19) 0.53076(17) 0.75253(12) 0.0227(4) Uani 1 1 d . . . . .
N2 N -0.03766(18) 0.71225(17) 0.67049(12) 0.0222(4) Uani 1 1 d . . . . .
O1 O 0.25248(16) 0.77076(14) 0.66018(10) 0.0255(4) Uani 1 1 d . . . . .
C1 C -0.0719(4) 0.4871(4) 0.4968(3) 0.0215(9) Uani 0.5 1 d . U P B -1
H1 H -0.0947 0.5651 0.4801 0.026 Uiso 0.5 1 d . U P C -1
C3 C -0.1278(7) 0.4100(6) 0.5463(5) 0.0211(13) Uani 0.5 1 d . U P B -1
C4 C -0.0629(8) 0.3358(6) 0.6004(5) 0.0263(16) Uani 0.5 1 d . U P B -1
H4 H 0.0256 0.3423 0.6051 0.032 Uiso 0.5 1 calc R U P B -1
C5 C -0.1215(8) 0.2534(8) 0.6474(7) 0.0308(19) Uani 0.5 1 d . U P B -1
H5 H -0.0737 0.2041 0.6801 0.037 Uiso 0.5 1 calc R U P B -1
C6 C -0.2457(8) 0.2436(7) 0.6466(5) 0.0296(16) Uani 0.5 1 d . U P B -1
H6 H -0.2870 0.1859 0.6764 0.035 Uiso 0.5 1 calc R U P B -1
C7 C -0.3113(8) 0.3211(7) 0.6005(5) 0.0249(16) Uani 0.5 1 d . U P B -1
H7 H -0.3966 0.3176 0.6013 0.030 Uiso 0.5 1 calc R U P B -1
C8 C -0.2553(7) 0.4019(6) 0.5543(5) 0.0228(14) Uani 0.5 1 d . U P B -1
H8 H -0.3018 0.4549 0.5263 0.027 Uiso 0.5 1 calc R U P B -1
C2 C -0.0032(5) 0.4410(4) 0.5168(3) 0.0216(9) Uani 0.5 1 d . U P B -2
H2 H -0.0947 0.5651 0.4801 0.026 Uiso 0.5 1 d . U P D -2
C3A C -0.0963(7) 0.3873(7) 0.5594(5) 0.0194(10) Uani 0.5 1 d . U P B -2
C4A C -0.0782(8) 0.2903(6) 0.6071(5) 0.0209(14) Uani 0.5 1 d . U P B -2
H4A H -0.0021 0.2652 0.6143 0.025 Uiso 0.5 1 calc R U P B -2
C5A C -0.1699(8) 0.2317(7) 0.6433(5) 0.0217(15) Uani 0.5 1 d . U P B -2
H5A H -0.1570 0.1657 0.6738 0.026 Uiso 0.5 1 calc R U P B -2
C6A C -0.2808(7) 0.2681(6) 0.6356(4) 0.0194(10) Uani 0.5 1 d . U P B -2
H6A H -0.3447 0.2255 0.6589 0.023 Uiso 0.5 1 calc R U P B -2
C7A C -0.2971(8) 0.3666(7) 0.5936(6) 0.0240(15) Uani 0.5 1 d . U P B -2
H7A H -0.3707 0.3941 0.5895 0.029 Uiso 0.5 1 calc R U P B -2
C8A C -0.2027(8) 0.4261(6) 0.5570(4) 0.0246(14) Uani 0.5 1 d . U P B -2
H8A H -0.2129 0.4951 0.5297 0.030 Uiso 0.5 1 calc R U P B -2
C9 C 0.3094(2) 0.8422(2) 0.74543(15) 0.0293(5) Uani 1 1 d . . . . .
H9A H 0.3362 0.7926 0.7921 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2439 0.8768 0.7555 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4275(3) 0.9384(2) 0.74371(17) 0.0355(6) Uani 1 1 d . . . . .
H10A H 0.5086 0.9128 0.7637 0.043 Uiso 1 1 calc R U . . .
H10B H 0.4425 1.0119 0.7805 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3898(3) 0.9573(2) 0.64933(18) 0.0392(7) Uani 1 1 d . . . . .
H11A H 0.4697 0.9930 0.6344 0.047 Uiso 1 1 calc R U . . .
H11B H 0.3319 1.0095 0.6348 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3160(2) 0.8327(2) 0.60265(16) 0.0298(5) Uani 1 1 d . . . . .
H12A H 0.2488 0.8346 0.5458 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3783 0.7933 0.5932 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1875(2) 0.5275(2) 0.82509(14) 0.0219(5) Uani 1 1 d . . . . .
C14 C 0.2460(2) 0.6114(2) 0.90244(14) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.3167 0.6833 0.9124 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1809(2) 0.5693(2) 0.96148(15) 0.0270(5) Uani 1 1 d . . . . .
H15 H 0.2020 0.6065 1.0181 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0782(2) 0.4612(2) 0.92061(15) 0.0273(5) Uani 1 1 d . . . . .
H16 H 0.0184 0.4139 0.9451 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0807(2) 0.4366(2) 0.83696(15) 0.0258(5) Uani 1 1 d . . . . .
H17 H 0.0214 0.3706 0.7954 0.031 Uiso 1 1 calc R U . . .
C18 C -0.0482(2) 0.6911(2) 0.75215(15) 0.0232(5) Uani 1 1 d . . . . .
C19 C 0.0279(2) 0.7657(2) 0.83382(15) 0.0258(5) Uani 1 1 d . . . . .
H19 H 0.0999 0.8364 0.8430 0.031 Uiso 1 1 calc R U . . .
C20 C -0.0222(2) 0.7164(2) 0.89802(16) 0.0293(5) Uani 1 1 d . . . . .
H20 H 0.0082 0.7496 0.9569 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1265(2) 0.6083(2) 0.85878(15) 0.0287(5) Uani 1 1 d . . . . .
H21 H -0.1772 0.5565 0.8870 0.034 Uiso 1 1 calc R U . . .
C22 C -0.1409(2) 0.5919(2) 0.76999(15) 0.0260(5) Uani 1 1 d . . . . .
H22 H -0.2019 0.5259 0.7291 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5236(2) 0.6336(2) 0.84032(17) 0.0316(6) Uani 1 1 d . . . . .
H23A H 0.5241 0.7098 0.8171 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6065 0.6168 0.8455 0.047 Uiso 1 1 calc R U . . .
H23C H 0.5158 0.6379 0.8976 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3928(3) 0.5121(3) 0.65567(16) 0.0330(6) Uani 1 1 d . . . . .
H24A H 0.3307 0.4389 0.6187 0.049 Uiso 1 1 calc R U . . .
H24B H 0.4839 0.5162 0.6614 0.049 Uiso 1 1 calc R U . . .
H24C H 0.3715 0.5814 0.6295 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3960(2) 0.3641(2) 0.80621(15) 0.0265(5) Uani 1 1 d . . . . .
C26 C 0.2686(3) 0.2621(2) 0.75874(18) 0.0352(6) Uani 1 1 d . . . . .
H26A H 0.2787 0.1870 0.7806 0.053 Uiso 1 1 calc R U . . .
H26B H 0.2522 0.2559 0.6964 0.053 Uiso 1 1 calc R U . . .
H26C H 0.1933 0.2781 0.7690 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4225(3) 0.3696(2) 0.90405(17) 0.0375(6) Uani 1 1 d . . . . .
H27A H 0.3502 0.3893 0.9159 0.056 Uiso 1 1 calc R U . . .
H27B H 0.5069 0.4309 0.9354 0.056 Uiso 1 1 calc R U . . .
H27C H 0.4273 0.2920 0.9233 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5123(3) 0.3366(3) 0.7892(2) 0.0402(7) Uani 1 1 d . . . . .
H28A H 0.5220 0.2617 0.8116 0.060 Uiso 1 1 calc R U . . .
H28B H 0.5945 0.4015 0.8185 0.060 Uiso 1 1 calc R U . . .
H28C H 0.4944 0.3290 0.7266 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0091(3) 0.9761(2) 0.68456(19) 0.0386(6) Uani 1 1 d . . . . .
H29A H 0.0042 0.9780 0.7428 0.058 Uiso 1 1 calc R U . . .
H29B H -0.0261 1.0373 0.6542 0.058 Uiso 1 1 calc R U . . .
H29C H 0.1019 0.9918 0.6893 0.058 Uiso 1 1 calc R U . . .
C30 C -0.0733(3) 0.8278(3) 0.51373(17) 0.0340(6) Uani 1 1 d . . . . .
H30A H 0.0169 0.8277 0.5203 0.051 Uiso 1 1 calc R U . . .
H30B H -0.0890 0.8997 0.4889 0.051 Uiso 1 1 calc R U . . .
H30C H -0.1380 0.7571 0.4751 0.051 Uiso 1 1 calc R U . . .
C31 C -0.2733(2) 0.8061(2) 0.60521(16) 0.0273(5) Uani 1 1 d . . . . .
C32 C -0.2917(3) 0.8297(3) 0.69133(18) 0.0398(7) Uani 1 1 d . . . . .
H32A H -0.3865 0.8144 0.6810 0.060 Uiso 1 1 calc R U . . .
H32B H -0.2435 0.9129 0.7160 0.060 Uiso 1 1 calc R U . . .
H32C H -0.2567 0.7769 0.7320 0.060 Uiso 1 1 calc R U . . .
C33 C -0.3248(3) 0.8923(3) 0.5435(2) 0.0400(7) Uani 1 1 d . . . . .
H33A H -0.4165 0.8849 0.5383 0.060 Uiso 1 1 calc R U . . .
H33B H -0.3225 0.8726 0.4862 0.060 Uiso 1 1 calc R U . . .
H33C H -0.2684 0.9742 0.5665 0.060 Uiso 1 1 calc R U . . .
C34 C -0.3561(2) 0.6783(2) 0.56446(18) 0.0344(6) Uani 1 1 d . . . . .
H34A H -0.3252 0.6223 0.6036 0.052 Uiso 1 1 calc R U . . .
H34B H -0.3462 0.6631 0.5089 0.052 Uiso 1 1 calc R U . . .
H34C H -0.4499 0.6678 0.5549 0.052 Uiso 1 1 calc R U . . .
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'
Si Si 0.0817 0.0704 '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'
Y Y -2.7962 3.5667 '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
C2S C1S C6S 120.0 . .
C2S C1S H1S 120.0 . .
C6S C1S H1S 120.0 . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C1S C2S H2S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S C7S 120.7(4) . .
C5S C4S C7S 119.0(4) . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C4S C7S H7S1 109.5 . .
C4S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
C4S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
C9S C8S C13S 120.0 . .
C9S C8S C14S 119.9(6) . .
C13S C8S C14S 120.1(6) . .
C8S C9S C10S 120.0 . .
C8S C9S H9S 120.0 . .
C10S C9S H9S 120.0 . .
C11S C10S C9S 120.0 . .
C11S C10S H10S 120.0 . .
C9S C10S H10S 120.0 . .
C10S C11S C12S 120.0 . .
C10S C11S H11S 120.0 . .
C12S C11S H11S 120.0 . .
C13S C12S C11S 120.0 . .
C13S C12S H12S 120.0 . .
C11S C12S H12S 120.0 . .
C12S C13S C8S 120.0 . .
C12S C13S H13S 120.0 . .
C8S C13S H13S 120.0 . .
C8S C14S H14A 109.5 . .
C8S C14S H14B 109.5 . .
H14A C14S H14B 109.5 . .
C8S C14S H14C 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
N2 Y1 N1 128.15(7) . .
N2 Y1 O1 88.22(6) . .
N1 Y1 O1 88.60(6) . .
N2 Y1 C2 123.17(12) . .
N1 Y1 C2 103.92(11) . .
O1 Y1 C2 117.15(11) . .
N2 Y1 C1 100.59(11) . .
N1 Y1 C1 126.32(11) . .
O1 Y1 C1 117.12(12) . .
N2 Y1 C3A 107.69(16) . .
N1 Y1 C3A 101.14(16) . .
O1 Y1 C3A 148.76(16) . .
C2 Y1 C3A 31.77(19) . .
N2 Y1 C3 98.47(15) . .
N1 Y1 C3 111.18(15) . .
O1 Y1 C3 147.09(17) . .
C1 Y1 C3 30.00(19) . .
N2 Y1 C18 27.94(6) . .
N1 Y1 C18 102.47(7) . .
O1 Y1 C18 99.10(6) . .
C2 Y1 C18 135.08(12) . .
C1 Y1 C18 117.04(11) . .
C3A Y1 C18 107.45(16) . .
C3 Y1 C18 101.71(16) . .
N2 Y1 C13 102.91(6) . .
N1 Y1 C13 27.62(6) . .
O1 Y1 C13 99.60(6) . .
C2 Y1 C13 119.50(11) . .
C1 Y1 C13 136.64(12) . .
C3A Y1 C13 102.60(15) . .
C3 Y1 C13 110.04(16) . .
C18 Y1 C13 75.77(6) . .
N2 Y1 C4 117.37(17) . .
N1 Y1 C4 82.82(17) . .
O1 Y1 C4 152.68(16) . .
C1 Y1 C4 52.2(2) . .
C3 Y1 C4 28.37(18) . .
C18 Y1 C4 108.06(17) . .
C13 Y1 C4 84.57(17) . .
N2 Y1 Fe1 65.89(5) . .
N1 Y1 Fe1 65.37(5) . .
O1 Y1 Fe1 105.69(4) . .
C2 Y1 Fe1 135.81(10) . .
C1 Y1 Fe1 134.88(11) . .
C3A Y1 Fe1 105.34(15) . .
C3 Y1 Fe1 106.45(16) . .
C18 Y1 Fe1 38.12(4) . .
C13 Y1 Fe1 37.97(4) . .
C4 Y1 Fe1 94.22(16) . .
C16 Fe1 C15 40.86(10) . .
C16 Fe1 C21 101.58(10) . .
C15 Fe1 C21 115.54(10) . .
C16 Fe1 C20 116.71(10) . .
C15 Fe1 C20 101.07(10) . .
C21 Fe1 C20 40.90(10) . .
C16 Fe1 C14 68.35(10) . .
C15 Fe1 C14 40.60(9) . .
C21 Fe1 C14 152.90(10) . .
C20 Fe1 C14 119.53(10) . .
C16 Fe1 C19 154.29(10) . .
C15 Fe1 C19 120.45(10) . .
C21 Fe1 C19 68.38(10) . .
C20 Fe1 C19 40.46(10) . .
C14 Fe1 C19 109.37(10) . .
C16 Fe1 C17 40.42(9) . .
C15 Fe1 C17 68.21(10) . .
C21 Fe1 C17 121.35(10) . .
C20 Fe1 C17 154.66(10) . .
C14 Fe1 C17 67.95(10) . .
C19 Fe1 C17 164.50(10) . .
C16 Fe1 C22 120.44(10) . .
C15 Fe1 C22 153.24(10) . .
C21 Fe1 C22 40.55(9) . .
C20 Fe1 C22 68.24(10) . .
C14 Fe1 C22 165.77(9) . .
C19 Fe1 C22 67.99(10) . .
C17 Fe1 C22 110.60(10) . .
C16 Fe1 C13 67.89(9) . .
C15 Fe1 C13 68.01(9) . .
C21 Fe1 C13 160.39(10) . .
C20 Fe1 C13 158.44(10) . .
C14 Fe1 C13 40.35(9) . .
C19 Fe1 C13 128.02(10) . .
C17 Fe1 C13 40.17(9) . .
C22 Fe1 C13 129.49(9) . .
C16 Fe1 C18 159.13(10) . .
C15 Fe1 C18 159.75(10) . .
C21 Fe1 C18 67.98(9) . .
C20 Fe1 C18 67.94(9) . .
C14 Fe1 C18 128.91(9) . .
C19 Fe1 C18 40.40(9) . .
C17 Fe1 C18 128.62(9) . .
C22 Fe1 C18 40.15(9) . .
C13 Fe1 C18 115.98(9) . .
C16 Fe1 Y1 118.48(7) . .
C15 Fe1 Y1 125.29(7) . .
C21 Fe1 Y1 118.71(7) . .
C20 Fe1 Y1 124.34(7) . .
C14 Fe1 Y1 87.44(6) . .
C19 Fe1 Y1 86.41(7) . .
C17 Fe1 Y1 78.28(7) . .
C22 Fe1 Y1 78.49(7) . .
C13 Fe1 Y1 58.62(6) . .
C18 Fe1 Y1 58.04(6) . .
N1 Si1 C24 106.72(11) . .
N1 Si1 C23 113.38(11) . .
C24 Si1 C23 107.86(13) . .
N1 Si1 C25 113.63(10) . .
C24 Si1 C25 107.83(12) . .
C23 Si1 C25 107.16(11) . .
N2 Si2 C30 107.72(11) . .
N2 Si2 C29 113.06(11) . .
C30 Si2 C29 106.96(14) . .
N2 Si2 C31 112.82(10) . .
C30 Si2 C31 108.15(11) . .
C29 Si2 C31 107.87(12) . .
C13 N1 Si1 118.62(15) . .
C13 N1 Y1 104.81(13) . .
Si1 N1 Y1 135.45(10) . .
C18 N2 Si2 117.38(16) . .
C18 N2 Y1 104.40(14) . .
Si2 N2 Y1 137.42(10) . .
C12 O1 C9 109.13(18) . .
C12 O1 Y1 137.72(14) . .
C9 O1 Y1 113.04(13) . .
C3 C1 Y1 119.3(4) . 2_566
C3 C1 Y1 80.5(3) . .
Y1 C1 Y1 145.94(19) 2_566 .
C3 C1 H1 123.9 . .
Y1 C1 H1 99.7 2_566 .
Y1 C1 H1 88.9 . .
C1 C3 C4 124.0(6) . .
C1 C3 C8 124.1(6) . .
C4 C3 C8 111.8(7) . .
C1 C3 Y1 69.5(3) . .
C4 C3 Y1 85.5(4) . .
C8 C3 Y1 114.0(4) . .
C5 C4 C3 124.2(8) . .
C5 C4 Y1 128.6(6) . .
C3 C4 Y1 66.1(4) . .
C5 C4 H4 117.9 . .
C3 C4 H4 117.9 . .
Y1 C4 H4 76.4 . .
C6 C5 C4 120.7(9) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 118.2(8) . .
C5 C6 H6 120.9 . .
C7 C6 H6 120.9 . .
C8 C7 C6 121.7(8) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C3 123.0(7) . .
C7 C8 H8 118.5 . .
C3 C8 H8 118.5 . .
C3A C2 Y1 79.3(4) . .
C3A C2 Y1 119.3(4) . 2_566
Y1 C2 Y1 146.48(18) . 2_566
C8A C3A C4A 117.0(7) . .
C8A C3A C2 123.7(6) . .
C4A C3A C2 119.3(6) . .
C8A C3A Y1 91.3(5) . .
C4A C3A Y1 110.7(5) . .
C2 C3A Y1 69.0(3) . .
C5A C4A C3A 120.9(7) . .
C5A C4A H4A 119.6 . .
C3A C4A H4A 119.6 . .
C4A C5A C6A 120.9(8) . .
C4A C5A H5A 119.5 . .
C6A C5A H5A 119.5 . .
C7A C6A C5A 119.4(7) . .
C7A C6A H6A 120.3 . .
C5A C6A H6A 120.3 . .
C6A C7A C8A 119.2(8) . .
C6A C7A H7A 120.4 . .
C8A C7A H7A 120.4 . .
C3A C8A C7A 122.3(7) . .
C3A C8A H8A 118.8 . .
C7A C8A H8A 118.8 . .
O1 C9 C10 105.91(19) . .
O1 C9 H9A 110.6 . .
C10 C9 H9A 110.6 . .
O1 C9 H9B 110.6 . .
C10 C9 H9B 110.6 . .
H9A C9 H9B 108.7 . .
C9 C10 C11 103.0(2) . .
C9 C10 H10A 111.2 . .
C11 C10 H10A 111.2 . .
C9 C10 H10B 111.2 . .
C11 C10 H10B 111.2 . .
H10A C10 H10B 109.1 . .
C10 C11 C12 103.4(2) . .
C10 C11 H11A 111.1 . .
C12 C11 H11A 111.1 . .
C10 C11 H11B 111.1 . .
C12 C11 H11B 111.1 . .
H11A C11 H11B 109.1 . .
O1 C12 C11 104.7(2) . .
O1 C12 H12A 110.8 . .
C11 C12 H12A 110.8 . .
O1 C12 H12B 110.8 . .
C11 C12 H12B 110.8 . .
H12A C12 H12B 108.9 . .
N1 C13 C17 126.1(2) . .
N1 C13 C14 127.6(2) . .
C17 C13 C14 106.2(2) . .
N1 C13 Fe1 130.32(15) . .
C17 C13 Fe1 67.84(13) . .
C14 C13 Fe1 67.45(12) . .
N1 C13 Y1 47.57(10) . .
C17 C13 Y1 106.39(14) . .
C14 C13 Y1 122.72(15) . .
Fe1 C13 Y1 83.41(7) . .
C15 C14 C13 108.8(2) . .
C15 C14 Fe1 69.24(13) . .
C13 C14 Fe1 72.20(13) . .
C15 C14 H14 125.6 . .
C13 C14 H14 125.6 . .
Fe1 C14 H14 124.6 . .
C14 C15 C16 107.8(2) . .
C14 C15 Fe1 70.16(13) . .
C16 C15 Fe1 69.56(13) . .
C14 C15 H15 126.1 . .
C16 C15 H15 126.1 . .
Fe1 C15 H15 125.8 . .
C17 C16 C15 108.1(2) . .
C17 C16 Fe1 70.57(14) . .
C15 C16 Fe1 69.58(14) . .
C17 C16 H16 126.0 . .
C15 C16 H16 126.0 . .
Fe1 C16 H16 125.5 . .
C16 C17 C13 109.0(2) . .
C16 C17 Fe1 69.01(14) . .
C13 C17 Fe1 72.00(14) . .
C16 C17 H17 125.5 . .
C13 C17 H17 125.5 . .
Fe1 C17 H17 125.1 . .
N2 C18 C22 126.5(2) . .
N2 C18 C19 127.4(2) . .
C22 C18 C19 106.1(2) . .
N2 C18 Fe1 130.98(16) . .
C22 C18 Fe1 67.68(13) . .
C19 C18 Fe1 67.37(13) . .
N2 C18 Y1 47.66(10) . .
C22 C18 Y1 107.70(15) . .
C19 C18 Y1 121.80(15) . .
Fe1 C18 Y1 83.84(7) . .
C20 C19 C18 108.9(2) . .
C20 C19 Fe1 69.26(14) . .
C18 C19 Fe1 72.23(14) . .
C20 C19 H19 125.6 . .
C18 C19 H19 125.6 . .
Fe1 C19 H19 124.5 . .
C19 C20 C21 108.1(2) . .
C19 C20 Fe1 70.28(14) . .
C21 C20 Fe1 69.48(14) . .
C19 C20 H20 126.0 . .
C21 C20 H20 126.0 . .
Fe1 C20 H20 125.9 . .
C22 C21 C20 107.8(2) . .
C22 C21 Fe1 70.49(13) . .
C20 C21 Fe1 69.61(14) . .
C22 C21 H21 126.1 . .
C20 C21 H21 126.1 . .
Fe1 C21 H21 125.4 . .
C21 C22 C18 109.0(2) . .
C21 C22 Fe1 68.96(13) . .
C18 C22 Fe1 72.17(13) . .
C21 C22 H22 125.5 . .
C18 C22 H22 125.5 . .
Fe1 C22 H22 125.0 . .
Si1 C23 H23A 109.5 . .
Si1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si1 C24 H24A 109.5 . .
Si1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C27 108.7(2) . .
C26 C25 C28 108.4(2) . .
C27 C25 C28 108.7(2) . .
C26 C25 Si1 110.23(16) . .
C27 C25 Si1 110.89(17) . .
C28 C25 Si1 109.87(18) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 C31 C32 109.0(2) . .
C34 C31 C33 108.5(2) . .
C32 C31 C33 108.6(2) . .
C34 C31 Si2 109.08(17) . .
C32 C31 Si2 111.30(17) . .
C33 C31 Si2 110.31(18) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S H1S 0.9500 .
C2S C3S 1.3900 .
C2S H2S 0.9500 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S C7S 1.486(7) .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
C8S C9S 1.3900 .
C8S C13S 1.3900 .
C8S C14S 1.450(11) .
C9S C10S 1.3900 .
C9S H9S 0.9500 .
C10S C11S 1.3900 .
C10S H10S 0.9500 .
C11S C12S 1.3900 .
C11S H11S 0.9500 .
C12S C13S 1.3900 .
C12S H12S 0.9500 .
C13S H13S 0.9500 .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
Y1 N2 2.2250(19) .
Y1 N1 2.2419(19) .
Y1 O1 2.3612(16) .
Y1 C2 2.581(4) .
Y1 C1 2.603(4) .
Y1 C3A 2.717(8) .
Y1 C3 2.741(7) .
Y1 C18 2.916(2) .
Y1 C13 2.936(2) .
Y1 C4 2.988(7) .
Y1 Fe1 3.4168(5) .
Fe1 C16 2.040(2) .
Fe1 C15 2.040(2) .
Fe1 C21 2.041(2) .
Fe1 C20 2.043(2) .
Fe1 C14 2.053(2) .
Fe1 C19 2.056(2) .
Fe1 C17 2.061(2) .
Fe1 C22 2.062(2) .
Fe1 C13 2.116(2) .
Fe1 C18 2.122(2) .
Si1 N1 1.718(2) .
Si1 C24 1.864(3) .
Si1 C23 1.880(3) .
Si1 C25 1.908(3) .
Si2 N2 1.717(2) .
Si2 C30 1.870(3) .
Si2 C29 1.871(3) .
Si2 C31 1.904(3) .
N1 C13 1.408(3) .
N2 C18 1.410(3) .
O1 C12 1.457(3) .
O1 C9 1.467(3) .
C1 C3 1.390(9) .
C1 Y1 2.585(4) 2_566
C1 H1 1.0373 .
C3 C4 1.424(9) .
C3 C8 1.456(8) .
C4 C5 1.406(11) .
C4 H4 0.9500 .
C5 C6 1.361(10) .
C5 H5 0.9500 .
C6 C7 1.403(9) .
C6 H6 0.9500 .
C7 C8 1.374(9) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C2 C3A 1.456(9) .
C2 Y1 2.599(4) 2_566
C3A C8A 1.381(9) .
C3A C4A 1.418(8) .
C4A C5A 1.385(9) .
C4A H4A 0.9500 .
C5A C6A 1.392(9) .
C5A H5A 0.9500 .
C6A C7A 1.384(8) .
C6A H6A 0.9500 .
C7A C8A 1.415(9) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C9 C10 1.489(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.506(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.512(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C17 1.435(3) .
C13 C14 1.439(3) .
C14 C15 1.420(3) .
C14 H14 0.9500 .
C15 C16 1.424(4) .
C15 H15 0.9500 .
C16 C17 1.417(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C22 1.437(3) .
C18 C19 1.444(3) .
C19 C20 1.418(3) .
C19 H19 0.9500 .
C20 C21 1.427(4) .
C20 H20 0.9500 .
C21 C22 1.422(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.534(3) .
C25 C27 1.536(4) .
C25 C28 1.537(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C34 1.531(4) .
C31 C32 1.535(3) .
C31 C33 1.536(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
