#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336560.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_4336560
loop_
_publ_author_name
'Daniel J. Meininger'
'Jonathan D. Caranto'
'Hadi D. Arman'
'Zachary J. Tonzetich'
_publ_contact_author_address
;
    Department of Chemistry,
    The University of Texas,
    One UTSA Circle,
    San Antonio, Texas 78249-0698,
    U.S.A.
;
_publ_contact_author_email
;
hadi.arman@utsa.edu
;
_publ_section_title
;
 Studies of Iron(III) Porphyrinates Containing Silanethiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12468
_journal_page_last               12476
_journal_paper_doi               10.1021/ic401467k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C65 H73 Fe N4 S Si), C3 H5'
_chemical_formula_sum            'C133 H151 Fe2 N8 S2 Si2'
_chemical_formula_weight         2093.62
_chemical_name_systematic
; 
 ? 
;
_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                110.724(8)
_cell_angle_beta                 102.571(7)
_cell_angle_gamma                95.034(7)
_cell_formula_units_Z            1
_cell_length_a                   13.4086(5)
_cell_length_b                   14.4072(7)
_cell_length_c                   17.3566(12)
_cell_measurement_reflns_used    18835
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     3010.6(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17753
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       plaetlet
_exptl_crystal_F_000             1117
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0561
_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)+(0.0300P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                9592
_reflns_number_total             10578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401467k_si_002_2.cif
_cod_data_source_block           '[Fe(STIPS)(TMP)]'
_cod_original_cell_volume        3010.6(3)
_cod_database_code               4336560
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
Fe1 Fe 0.69888(3) 0.28769(3) 0.20394(2) 0.01316(12) Uani 1 1 d .
S1 S 0.67562(6) 0.43016(6) 0.30435(5) 0.02502(19) Uani 1 1 d .
Si1 Si 0.66910(6) 0.56843(6) 0.28576(5) 0.01974(19) Uani 1 1 d .
N4 N 0.82690(17) 0.31392(18) 0.16000(15) 0.0156(5) Uani 1 1 d .
N3 N 0.79779(17) 0.24071(17) 0.28738(15) 0.0150(5) Uani 1 1 d .
N2 N 0.58114(17) 0.18650(17) 0.20763(15) 0.0144(5) Uani 1 1 d .
N1 N 0.61065(18) 0.26156(18) 0.08150(15) 0.0154(5) Uani 1 1 d .
C5 C 0.4418(2) 0.1870(2) 0.08902(18) 0.0158(6) Uani 1 1 d .
C32 C 0.9043(2) 0.2705(2) 0.31686(18) 0.0168(6) Uani 1 1 d .
C33 C 0.9667(2) 0.3137(2) 0.27962(18) 0.0168(6) Uani 1 1 d .
C46 C 0.8288(2) 0.3328(2) 0.08809(18) 0.0173(6) Uani 1 1 d .
C18 C 0.5822(2) 0.1487(2) 0.27003(18) 0.0160(6) Uani 1 1 d .
C34 C 1.0828(2) 0.3323(2) 0.31398(18) 0.0172(6) Uani 1 1 d .
C19 C 0.6697(2) 0.1544(2) 0.33346(18) 0.0167(6) Uani 1 1 d .
C30 C 0.8605(2) 0.2015(2) 0.40425(19) 0.0206(6) Uani 1 1 d .
H30A H 0.8622 0.1774 0.4476 0.025 Uiso 1 1 calc R
C48 C 0.7621(2) 0.3311(2) -0.05747(19) 0.0192(6) Uani 1 1 d .
C25 C 0.6458(2) 0.1697(2) 0.4765(2) 0.0232(7) Uani 1 1 d .
C4 C 0.6408(2) 0.2879(2) 0.02002(18) 0.0175(6) Uani 1 1 d .
C8 C 0.1618(2) 0.2175(2) 0.0418(2) 0.0250(7) Uani 1 1 d .
H8A H 0.1231 0.2677 0.0598 0.030 Uiso 1 1 calc R
C39 C 1.1372(2) 0.4256(2) 0.37627(19) 0.0204(6) Uani 1 1 d .
C7 C 0.2680(2) 0.2385(2) 0.07760(18) 0.0184(6) Uani 1 1 d .
C1 C 0.5043(2) 0.2301(2) 0.05149(18) 0.0161(6) Uani 1 1 d .
C47 C 0.7424(2) 0.3197(2) 0.02103(18) 0.0174(6) Uani 1 1 d .
C38 C 1.2451(2) 0.4424(2) 0.3976(2) 0.0256(7) Uani 1 1 d .
H38A H 1.2815 0.5042 0.4390 0.031 Uiso 1 1 calc R
C15 C 0.4794(2) 0.1641(2) 0.15995(18) 0.0155(6) Uani 1 1 d .
C44 C 0.9951(2) 0.3662(2) 0.16291(19) 0.0183(6) Uani 1 1 d .
H44A H 1.0670 0.3855 0.1819 0.022 Uiso 1 1 calc R
C52 C 0.7802(2) 0.2551(3) -0.2003(2) 0.0246(7) Uani 1 1 d .
H52A H 0.7778 0.1974 -0.2475 0.030 Uiso 1 1 calc R
C6 C 0.3265(2) 0.1639(2) 0.04989(18) 0.0169(6) Uani 1 1 d .
C3 C 0.5513(2) 0.2744(2) -0.04833(19) 0.0216(6) Uani 1 1 d .
H3A H 0.5510 0.2869 -0.0974 0.026 Uiso 1 1 calc R
C37 C 1.3004(2) 0.3709(3) 0.3598(2) 0.0277(7) Uani 1 1 d .
C57 C 0.5336(3) 0.5652(3) 0.2228(2) 0.0281(7) Uani 1 1 d .
H57A H 0.4864 0.5228 0.2378 0.034 Uiso 1 1 calc R
C11 C 0.2778(2) 0.0693(2) -0.0129(2) 0.0263(7) Uani 1 1 d .
C35 C 1.1371(2) 0.2566(2) 0.27855(19) 0.0222(6) Uani 1 1 d .
C16 C 0.4161(2) 0.1106(2) 0.19324(19) 0.0185(6) Uani 1 1 d .
H16A H 0.3448 0.0872 0.1722 0.022 Uiso 1 1 calc R
C17 C 0.4792(2) 0.1008(2) 0.26072(19) 0.0199(6) Uani 1 1 d .
H17A H 0.4599 0.0691 0.2948 0.024 Uiso 1 1 calc R
C53 C 0.7584(2) 0.2446(2) -0.12869(19) 0.0207(6) Uani 1 1 d .
C45 C 0.9337(2) 0.3652(2) 0.08980(19) 0.0195(6) Uani 1 1 d .
H45A H 0.9553 0.3822 0.0484 0.023 Uiso 1 1 calc R
C20 C 0.6562(2) 0.1087(2) 0.39667(19) 0.0196(6) Uani 1 1 d .
C31 C 0.9427(2) 0.2462(2) 0.38960(19) 0.0212(6) Uani 1 1 d .
H31A H 1.0117 0.2590 0.4209 0.025 Uiso 1 1 calc R
C12 C 0.3184(2) 0.3419(2) 0.1440(2) 0.0261(7) Uani 1 1 d .
H12A H 0.2662 0.3826 0.1548 0.039 Uiso 1 1 calc R
H12B H 0.3674 0.3731 0.1236 0.039 Uiso 1 1 calc R
H12C H 0.3539 0.3359 0.1960 0.039 Uiso 1 1 calc R
C2 C 0.4677(2) 0.2402(2) -0.02829(19) 0.0201(6) Uani 1 1 d .
H2A H 0.3989 0.2259 -0.0604 0.024 Uiso 1 1 calc R
C43 C 0.9294(2) 0.3321(2) 0.20601(18) 0.0163(6) Uani 1 1 d .
C29 C 0.7697(2) 0.1977(2) 0.34069(18) 0.0167(6) Uani 1 1 d .
C21 C 0.6570(3) 0.0065(3) 0.3767(2) 0.0314(8) Uani 1 1 d .
C58 C 0.5192(3) 0.5121(3) 0.1254(2) 0.0301(7) Uani 1 1 d .
H58A H 0.4497 0.5114 0.0954 0.045 Uiso 1 1 calc R
H58B H 0.5308 0.4441 0.1124 0.045 Uiso 1 1 calc R
H58C H 0.5680 0.5479 0.1081 0.045 Uiso 1 1 calc R
C60 C 0.7680(3) 0.5902(3) 0.2289(2) 0.0295(7) Uani 1 1 d .
H60A H 0.7460 0.5367 0.1716 0.035 Uiso 1 1 calc R
C49 C 0.7867(2) 0.4272(2) -0.0593(2) 0.0223(6) Uani 1 1 d .
C50 C 0.8081(2) 0.4336(3) -0.1319(2) 0.0252(7) Uani 1 1 d .
H50A H 0.8252 0.4970 -0.1329 0.030 Uiso 1 1 calc R
C36 C 1.2448(2) 0.2773(3) 0.3020(2) 0.0275(7) Uani 1 1 d .
H36A H 1.2808 0.2269 0.2782 0.033 Uiso 1 1 calc R
C24 C 0.6381(3) 0.1266(3) 0.5357(2) 0.0315(8) Uani 1 1 d .
H24A H 0.6312 0.1671 0.5888 0.038 Uiso 1 1 calc R
C51 C 0.8051(2) 0.3489(3) -0.2034(2) 0.0260(7) Uani 1 1 d .
C42 C 1.0817(3) 0.5075(2) 0.4189(2) 0.0279(7) Uani 1 1 d .
H42A H 1.0080 0.4838 0.3976 0.042 Uiso 1 1 calc R
H42B H 1.0995 0.5658 0.4068 0.042 Uiso 1 1 calc R
H42C H 1.1021 0.5249 0.4796 0.042 Uiso 1 1 calc R
C10 C 0.1707(3) 0.0514(3) -0.0464(2) 0.0351(8) Uani 1 1 d .
H10A H 0.1380 -0.0115 -0.0881 0.042 Uiso 1 1 calc R
C55 C 0.7311(3) 0.1401(2) -0.1298(2) 0.0260(7) Uani 1 1 d .
H55A H 0.7323 0.0907 -0.1838 0.039 Uiso 1 1 calc R
H55B H 0.6629 0.1312 -0.1216 0.039 Uiso 1 1 calc R
H55C H 0.7807 0.1319 -0.0846 0.039 Uiso 1 1 calc R
C63 C 0.6924(3) 0.6703(3) 0.3959(2) 0.0305(7) Uani 1 1 d .
H63A H 0.6826 0.7333 0.3881 0.037 Uiso 1 1 calc R
C9 C 0.1112(2) 0.1245(3) -0.0196(2) 0.0325(8) Uani 1 1 d .
C54 C 0.7893(3) 0.5221(2) 0.0151(2) 0.0300(7) Uani 1 1 d .
H54A H 0.8075 0.5797 0.0020 0.045 Uiso 1 1 calc R
H54B H 0.8400 0.5252 0.0648 0.045 Uiso 1 1 calc R
H54C H 0.7221 0.5221 0.0260 0.045 Uiso 1 1 calc R
C59 C 0.4975(3) 0.6673(3) 0.2443(2) 0.0340(8) Uani 1 1 d .
H59A H 0.4283 0.6584 0.2097 0.051 Uiso 1 1 calc R
H59B H 0.5434 0.7131 0.2332 0.051 Uiso 1 1 calc R
H59C H 0.4983 0.6945 0.3036 0.051 Uiso 1 1 calc R
C61 C 0.7674(3) 0.6905(3) 0.2158(3) 0.0401(9) Uani 1 1 d .
H61A H 0.8186 0.6985 0.1866 0.060 Uiso 1 1 calc R
H61B H 0.7832 0.7455 0.2704 0.060 Uiso 1 1 calc R
H61C H 0.7000 0.6899 0.1823 0.060 Uiso 1 1 calc R
C40 C 1.0807(3) 0.1549(2) 0.2130(2) 0.0306(8) Uani 1 1 d .
H40A H 1.1302 0.1131 0.1959 0.046 Uiso 1 1 calc R
H40B H 1.0390 0.1630 0.1641 0.046 Uiso 1 1 calc R
H40C H 1.0367 0.1236 0.2372 0.046 Uiso 1 1 calc R
C22 C 0.6492(3) -0.0330(3) 0.4385(3) 0.0404(9) Uani 1 1 d .
H22A H 0.6499 -0.1013 0.4255 0.048 Uiso 1 1 calc R
C64 C 0.6117(3) 0.6483(3) 0.4402(2) 0.0369(8) Uani 1 1 d .
H64A H 0.6249 0.7008 0.4958 0.055 Uiso 1 1 calc R
H64B H 0.6161 0.5847 0.4458 0.055 Uiso 1 1 calc R
H64C H 0.5435 0.6455 0.4067 0.055 Uiso 1 1 calc R
C62 C 0.8776(3) 0.5815(3) 0.2681(3) 0.0362(8) Uani 1 1 d .
H62A H 0.9225 0.5934 0.2351 0.054 Uiso 1 1 calc R
H62B H 0.8781 0.5150 0.2683 0.054 Uiso 1 1 calc R
H62C H 0.9017 0.6304 0.3257 0.054 Uiso 1 1 calc R
C28 C 0.6446(3) 0.2800(3) 0.4986(2) 0.0342(8) Uani 1 1 d .
H28A H 0.6375 0.3101 0.5556 0.051 Uiso 1 1 calc R
H28B H 0.5871 0.2884 0.4591 0.051 Uiso 1 1 calc R
H28C H 0.7083 0.3122 0.4951 0.051 Uiso 1 1 calc R
C41 C 1.4175(3) 0.3937(3) 0.3784(2) 0.0390(9) Uani 1 1 d .
H41A H 1.4431 0.4615 0.4195 0.058 Uiso 1 1 calc R
H41B H 1.4363 0.3867 0.3266 0.058 Uiso 1 1 calc R
H41C H 1.4473 0.3474 0.4010 0.058 Uiso 1 1 calc R
C56 C 0.8285(3) 0.3595(3) -0.2810(2) 0.0362(9) Uani 1 1 d .
H56A H 0.8227 0.2938 -0.3240 0.054 Uiso 1 1 calc R
H56B H 0.8978 0.3963 -0.2658 0.054 Uiso 1 1 calc R
H56C H 0.7799 0.3952 -0.3029 0.054 Uiso 1 1 calc R
C14 C 0.3396(3) -0.0125(3) -0.0442(3) 0.0425(10) Uani 1 1 d .
H14A H 0.2935 -0.0718 -0.0870 0.064 Uiso 1 1 calc R
H14B H 0.3748 -0.0282 0.0028 0.064 Uiso 1 1 calc R
H14C H 0.3898 0.0105 -0.0684 0.064 Uiso 1 1 calc R
C23 C 0.6404(3) 0.0265(3) 0.5182(2) 0.0360(9) Uani 1 1 d .
C27 C 0.6331(4) -0.0180(4) 0.5840(3) 0.0564(13) Uani 1 1 d .
H27A H 0.6363 -0.0885 0.5609 0.085 Uiso 1 1 calc R
H27B H 0.5686 -0.0098 0.5987 0.085 Uiso 1 1 calc R
H27C H 0.6898 0.0160 0.6342 0.085 Uiso 1 1 calc R
C65 C 0.8017(3) 0.6893(3) 0.4549(2) 0.0416(9) Uani 1 1 d .
H65A H 0.8068 0.7419 0.5091 0.062 Uiso 1 1 calc R
H65B H 0.8520 0.7094 0.4294 0.062 Uiso 1 1 calc R
H65C H 0.8148 0.6286 0.4631 0.062 Uiso 1 1 calc R
C13 C -0.0049(3) 0.1046(3) -0.0552(3) 0.0533(12) Uani 1 1 d .
H13A H -0.0318 0.1642 -0.0291 0.080 Uiso 1 1 calc R
H13B H -0.0355 0.0501 -0.0434 0.080 Uiso 1 1 calc R
H13C H -0.0216 0.0869 -0.1159 0.080 Uiso 1 1 calc R
C26 C 0.6655(4) -0.0601(3) 0.2904(3) 0.0516(11) Uani 1 1 d .
H26A H 0.6693 -0.0208 0.2562 0.077 Uiso 1 1 calc R
H26B H 0.6055 -0.1130 0.2628 0.077 Uiso 1 1 calc R
H26C H 0.7270 -0.0892 0.2969 0.077 Uiso 1 1 calc R
C67 C 1.0319(9) -0.0782(10) 0.3100(9) 0.080(3) Uani 0.50 1 d P
H67A H 1.0883 -0.0525 0.2930 0.120 Uiso 0.50 1 calc PR
H67B H 0.9679 -0.0663 0.2807 0.120 Uiso 0.50 1 calc PR
H67C H 1.0285 -0.1494 0.2957 0.120 Uiso 0.50 1 calc PR
C66 C 0.9967(9) -0.0208(10) 0.4584(8) 0.079(4) Uani 0.50 1 d P
H66A H 0.9305 -0.0593 0.4313 0.095 Uiso 0.50 1 calc PR
C68 C 1.0477(11) -0.0300(19) 0.3969(14) 0.152(9) Uani 0.50 1 d P
H68A H 1.1142 0.0086 0.4214 0.182 Uiso 0.50 1 calc PR
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'
Si Si 0.0817 0.0704 '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
N1 Fe1 N2 86.35(9) .
N1 Fe1 N3 150.09(9) .
N2 Fe1 N3 85.99(9) .
N1 Fe1 N4 85.71(9) .
N2 Fe1 N4 149.38(9) .
N3 Fe1 N4 86.33(9) .
N1 Fe1 S1 112.72(7) .
N2 Fe1 S1 98.37(7) .
N3 Fe1 S1 96.99(7) .
N4 Fe1 S1 111.97(7) .
Si1 S1 Fe1 123.00(4) .
C60 Si1 C63 112.71(16) .
C60 Si1 C57 110.69(16) .
C63 Si1 C57 107.23(15) .
C60 Si1 S1 110.45(11) .
C63 Si1 S1 106.01(12) .
C57 Si1 S1 109.59(11) .
C46 N4 C43 105.8(2) .
C46 N4 Fe1 128.20(18) .
C43 N4 Fe1 125.24(19) .
C29 N3 C32 105.6(2) .
C29 N3 Fe1 126.41(19) .
C32 N3 Fe1 125.91(18) .
C18 N2 C15 105.9(2) .
C18 N2 Fe1 126.83(18) .
C15 N2 Fe1 125.64(18) .
C4 N1 C1 105.8(2) .
C4 N1 Fe1 127.83(19) .
C1 N1 Fe1 125.49(19) .
C15 C5 C1 124.2(3) .
C15 C5 C6 118.1(2) .
C1 C5 C6 117.7(2) .
N3 C32 C33 125.5(3) .
N3 C32 C31 110.1(2) .
C33 C32 C31 124.3(3) .
C32 C33 C43 124.1(3) .
C32 C33 C34 119.2(3) .
C43 C33 C34 116.4(2) .
N4 C46 C47 125.7(3) .
N4 C46 C45 110.1(2) .
C47 C46 C45 124.1(3) .
N2 C18 C19 125.8(2) .
N2 C18 C17 110.0(2) .
C19 C18 C17 124.2(3) .
C35 C34 C39 120.0(3) .
C35 C34 C33 118.6(3) .
C39 C34 C33 121.3(3) .
C29 C19 C18 124.2(3) .
C29 C19 C20 117.3(3) .
C18 C19 C20 118.5(2) .
C31 C30 C29 107.4(3) .
C31 C30 H30A 126.3 .
C29 C30 H30A 126.3 .
C53 C48 C49 119.8(3) .
C53 C48 C47 119.1(3) .
C49 C48 C47 121.0(3) .
C24 C25 C20 118.8(3) .
C24 C25 C28 120.5(3) .
C20 C25 C28 120.7(3) .
N1 C4 C47 126.1(3) .
N1 C4 C3 109.6(2) .
C47 C4 C3 124.2(3) .
C9 C8 C7 122.1(3) .
C9 C8 H8A 118.9 .
C7 C8 H8A 118.9 .
C38 C39 C34 118.4(3) .
C38 C39 C42 119.9(3) .
C34 C39 C42 121.7(3) .
C8 C7 C6 119.1(3) .
C8 C7 C12 119.5(3) .
C6 C7 C12 121.4(3) .
N1 C1 C5 125.7(3) .
N1 C1 C2 109.9(2) .
C5 C1 C2 124.2(3) .
C4 C47 C46 123.6(3) .
C4 C47 C48 118.6(3) .
C46 C47 C48 117.5(2) .
C37 C38 C39 122.6(3) .
C37 C38 H38A 118.7 .
C39 C38 H38A 118.7 .
N2 C15 C5 126.1(3) .
N2 C15 C16 109.9(2) .
C5 C15 C16 124.0(3) .
C45 C44 C43 107.5(2) .
C45 C44 H44A 126.3 .
C43 C44 H44A 126.3 .
C51 C52 C53 121.9(3) .
C51 C52 H52A 119.0 .
C53 C52 H52A 119.0 .
C7 C6 C11 120.1(3) .
C7 C6 C5 118.9(3) .
C11 C6 C5 121.0(3) .
C2 C3 C4 107.4(3) .
C2 C3 H3A 126.3 .
C4 C3 H3A 126.3 .
C38 C37 C36 117.7(3) .
C38 C37 C41 121.7(3) .
C36 C37 C41 120.5(3) .
C59 C57 C58 111.1(3) .
C59 C57 Si1 115.4(2) .
C58 C57 Si1 111.5(2) .
C59 C57 H57A 106.1 .
C58 C57 H57A 106.1 .
Si1 C57 H57A 106.1 .
C10 C11 C6 118.7(3) .
C10 C11 C14 120.2(3) .
C6 C11 C14 121.1(3) .
C36 C35 C34 119.2(3) .
C36 C35 C40 119.6(3) .
C34 C35 C40 121.2(3) .
C17 C16 C15 107.1(2) .
C17 C16 H16A 126.4 .
C15 C16 H16A 126.4 .
C16 C17 C18 107.0(3) .
C16 C17 H17A 126.5 .
C18 C17 H17A 126.5 .
C52 C53 C48 119.2(3) .
C52 C53 C55 119.2(3) .
C48 C53 C55 121.5(3) .
C44 C45 C46 107.0(3) .
C44 C45 H45A 126.5 .
C46 C45 H45A 126.5 .
C21 C20 C25 120.2(3) .
C21 C20 C19 120.0(3) .
C25 C20 C19 119.8(3) .
C30 C31 C32 107.2(3) .
C30 C31 H31A 126.4 .
C32 C31 H31A 126.4 .
C7 C12 H12A 109.5 .
C7 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C7 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C3 C2 C1 107.2(3) .
C3 C2 H2A 126.4 .
C1 C2 H2A 126.4 .
N4 C43 C33 126.6(3) .
N4 C43 C44 109.6(2) .
C33 C43 C44 123.6(3) .
N3 C29 C19 125.7(3) .
N3 C29 C30 109.7(2) .
C19 C29 C30 124.6(3) .
C20 C21 C22 118.6(3) .
C20 C21 C26 120.6(3) .
C22 C21 C26 120.8(3) .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C62 C60 C61 110.5(3) .
C62 C60 Si1 115.2(3) .
C61 C60 Si1 112.1(2) .
C62 C60 H60A 106.1 .
C61 C60 H60A 106.1 .
Si1 C60 H60A 106.1 .
C50 C49 C48 118.7(3) .
C50 C49 C54 119.7(3) .
C48 C49 C54 121.6(3) .
C49 C50 C51 122.6(3) .
C49 C50 H50A 118.7 .
C51 C50 H50A 118.7 .
C37 C36 C35 121.9(3) .
C37 C36 H36A 119.0 .
C35 C36 H36A 119.0 .
C23 C24 C25 122.1(3) .
C23 C24 H24A 118.9 .
C25 C24 H24A 118.9 .
C52 C51 C50 117.7(3) .
C52 C51 C56 121.6(3) .
C50 C51 C56 120.7(3) .
C39 C42 H42A 109.5 .
C39 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C39 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C9 C10 C11 122.0(3) .
C9 C10 H10A 119.0 .
C11 C10 H10A 119.0 .
C53 C55 H55A 109.5 .
C53 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C53 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C64 C63 C65 109.6(3) .
C64 C63 Si1 110.8(2) .
C65 C63 Si1 115.0(3) .
C64 C63 H63A 107.0 .
C65 C63 H63A 107.0 .
Si1 C63 H63A 107.0 .
C8 C9 C10 117.9(3) .
C8 C9 C13 120.1(3) .
C10 C9 C13 121.9(3) .
C49 C54 H54A 109.5 .
C49 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C49 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C57 C59 H59A 109.5 .
C57 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C57 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C60 C61 H61A 109.5 .
C60 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C60 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C35 C40 H40A 109.5 .
C35 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C35 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C23 C22 C21 122.0(3) .
C23 C22 H22A 119.0 .
C21 C22 H22A 119.0 .
C63 C64 H64A 109.5 .
C63 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C63 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C60 C62 H62A 109.5 .
C60 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C60 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 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 .
C37 C41 H41A 109.5 .
C37 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C37 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C51 C56 H56A 109.5 .
C51 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C51 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C24 C23 C22 118.2(3) .
C24 C23 C27 120.9(4) .
C22 C23 C27 120.8(4) .
C23 C27 H27A 109.5 .
C23 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C23 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C63 C65 H65A 109.5 .
C63 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
C63 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C9 C13 H13A 109.5 .
C9 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C9 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C21 C26 H26A 109.5 .
C21 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C21 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C68 C67 H67A 109.5 .
C68 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C68 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C66 C66 C68 145.5(19) 2_756
C66 C66 H66A 107.3 2_756
C68 C66 H66A 107.3 .
C66 C68 C67 140.1(17) .
C66 C68 H68A 110.0 .
C67 C68 H68A 110.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.078(2) .
Fe1 N2 2.080(2) .
Fe1 N3 2.081(2) .
Fe1 N4 2.081(2) .
Fe1 S1 2.2726(9) .
S1 Si1 2.1339(11) .
Si1 C60 1.883(4) .
Si1 C63 1.892(3) .
Si1 C57 1.893(3) .
N4 C46 1.373(4) .
N4 C43 1.381(4) .
N3 C29 1.378(4) .
N3 C32 1.380(4) .
N2 C18 1.372(4) .
N2 C15 1.375(4) .
N1 C4 1.377(4) .
N1 C1 1.381(4) .
C5 C15 1.388(4) .
C5 C1 1.394(4) .
C5 C6 1.501(4) .
C32 C33 1.391(4) .
C32 C31 1.429(4) .
C33 C43 1.392(4) .
C33 C34 1.503(4) .
C46 C47 1.396(4) .
C46 C45 1.433(4) .
C18 C19 1.397(4) .
C18 C17 1.436(4) .
C34 C35 1.399(4) .
C34 C39 1.402(4) .
C19 C29 1.389(4) .
C19 C20 1.499(4) .
C30 C31 1.345(4) .
C30 C29 1.436(4) .
C30 H30A 0.9300 .
C48 C53 1.398(4) .
C48 C49 1.408(4) .
C48 C47 1.504(4) .
C25 C24 1.392(4) .
C25 C20 1.399(4) .
C25 C28 1.499(5) .
C4 C47 1.393(4) .
C4 C3 1.436(4) .
C8 C9 1.382(5) .
C8 C7 1.383(4) .
C8 H8A 0.9300 .
C39 C38 1.389(4) .
C39 C42 1.506(4) .
C7 C6 1.396(4) .
C7 C12 1.508(4) .
C1 C2 1.428(4) .
C38 C37 1.382(5) .
C38 H38A 0.9300 .
C15 C16 1.436(4) .
C44 C45 1.348(4) .
C44 C43 1.431(4) .
C44 H44A 0.9300 .
C52 C51 1.386(5) .
C52 C53 1.391(4) .
C52 H52A 0.9300 .
C6 C11 1.398(4) .
C3 C2 1.347(4) .
C3 H3A 0.9300 .
C37 C36 1.386(5) .
C37 C41 1.513(4) .
C57 C59 1.533(5) .
C57 C58 1.548(5) .
C57 H57A 0.9800 .
C11 C10 1.390(5) .
C11 C14 1.512(5) .
C35 C36 1.387(4) .
C35 C40 1.505(4) .
C16 C17 1.347(4) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C53 C55 1.511(4) .
C45 H45A 0.9300 .
C20 C21 1.390(4) .
C31 H31A 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C2 H2A 0.9300 .
C21 C22 1.397(5) .
C21 C26 1.502(5) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C60 C62 1.516(5) .
C60 C61 1.541(5) .
C60 H60A 0.9800 .
C49 C50 1.383(4) .
C49 C54 1.504(5) .
C50 C51 1.388(5) .
C50 H50A 0.9300 .
C36 H36A 0.9300 .
C24 C23 1.370(5) .
C24 H24A 0.9300 .
C51 C56 1.503(4) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C10 C9 1.387(5) .
C10 H10A 0.9300 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C63 C64 1.528(5) .
C63 C65 1.532(5) .
C63 H63A 0.9800 .
C9 C13 1.506(5) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C22 C23 1.382(6) .
C22 H22A 0.9300 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C23 C27 1.511(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C67 C68 1.38(2) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C66 C66 1.33(3) 2_756
C66 C68 1.36(2) .
C66 H66A 0.9300 .
C68 H68A 0.9300 .
