#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205987
loop_
_publ_author_name
'Hiroshi Nakazawa'
'Masumi Itazaki'
'Mari Owaribe'
_publ_section_title
;
 Carbonyl(η⁵-cyclopentadienyl)(trimethylsilyl
 isocyanide)(triphenylphosphine)iron(II) trifluoromethanesulfonate
 dichloromethane hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1172
_journal_page_last               m1173
_journal_paper_doi               10.1107/S1600536805015308
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C5 H5) (C4 H9 N Si) (C18 H15 P) (C O)] (C F3 S O3), 0.5C H2 Cl2'
_chemical_formula_moiety
'C28 H29 Fe1 N1 O1 P1 Si1 +, C1 F3 S1 O3 -, 0.5C1 H2 Cl2'
_chemical_formula_sum            'C29.5 H30 Cl F3 Fe N O4 P S Si'
_chemical_formula_weight         701.98
_chemical_name_systematic
;
Carbonyl(η⁵-cyclopentadienyl)(trimethylsilyl
isocyanide)(triphenylphosphine)iron(II) trifluoromethanesulfonate
dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.995(4)
_cell_angle_beta                 100.673(4)
_cell_angle_gamma                96.272(4)
_cell_formula_units_Z            2
_cell_length_a                   9.429(2)
_cell_length_b                   13.055(3)
_cell_length_c                   13.510(3)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1611.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9689
_diffrn_measured_fraction_theta_max 0.9689
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15438
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             722.00
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7155
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0697P)²+2.9827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                5918
_reflns_number_total             7155
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is6075.cif
_cod_data_source_block           II
_cod_original_cell_volume        1611.0(6)
_cod_original_formula_sum        'C29.50 H30 Cl F3 Fe N O4 P S Si '
_cod_database_code               2205987
_cod_database_fobs_code          2205987
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Fe1 0.82569(5) 0.35941(3) 0.68265(3) 0.02212(13) Uani d . 1 Fe
Cl1 0.5689(3) 0.0528(2) 0.93044(19) 0.1372(9) Uani d . 1 Cl
S1 0.60972(12) 0.38426(9) 0.23673(8) 0.0453(3) Uani d . 1 S
P1 0.89276(8) 0.21383(6) 0.61480(6) 0.02104(17) Uani d . 1 P
Si1 1.20721(11) 0.35826(8) 0.96967(7) 0.0332(2) Uani d . 1 Si
F1 0.7505(8) 0.2977(4) 0.1119(4) 0.163(3) Uani d . 1 F
F2 0.6535(9) 0.1956(3) 0.1899(5) 0.179(3) Uani d . 1 F
F3 0.8268(7) 0.2816(5) 0.2717(5) 0.169(3) Uani d . 1 F
O1 0.5791(3) 0.2526(2) 0.7474(3) 0.0558(8) Uani d . 1 O
O2 0.5791(6) 0.3623(3) 0.3309(3) 0.0857(14) Uani d . 1 O
O3 0.7124(7) 0.4760(4) 0.2434(5) 0.129(2) Uani d . 1 O
O4 0.4982(6) 0.3854(7) 0.1585(4) 0.149(3) Uani d . 1 O
N1 1.0534(3) 0.3558(2) 0.8687(2) 0.0365(7) Uani d . 1 N
C1 0.8710(5) 0.5221(3) 0.7067(3) 0.0418(9) Uani d . 1 C
H1 0.9185 0.5616 0.7695 0.042 Uiso calc . 1 H
C2 0.7208(5) 0.4934(3) 0.6749(3) 0.0423(9) Uani d . 1 C
H2 0.6484 0.5096 0.7124 0.042 Uiso calc . 1 H
C3 0.6954(4) 0.4352(3) 0.5762(3) 0.0351(8) Uani d . 1 C
H3 0.6030 0.4062 0.5363 0.035 Uiso calc . 1 H
C4 0.8309(4) 0.4288(3) 0.5487(3) 0.0321(7) Uani d . 1 C
H4 0.8462 0.3944 0.4865 0.032 Uiso calc . 1 H
C5 0.9411(4) 0.4817(3) 0.6288(3) 0.0355(8) Uani d . 1 C
H5 1.0431 0.4893 0.6305 0.036 Uiso calc . 1 H
C6 0.6788(4) 0.2923(3) 0.7230(3) 0.0331(7) Uani d . 1 C
C7 0.9629(4) 0.3554(2) 0.7974(2) 0.0285(7) Uani d . 1 C
C8 1.2440(5) 0.4943(3) 1.0290(3) 0.0474(10) Uani d . 1 C
H6 1.3252 0.5023 1.0839 0.047 Uiso calc . 1 H
H7 1.2640 0.5383 0.9804 0.047 Uiso calc . 1 H
H8 1.1609 0.5127 1.0542 0.047 Uiso calc . 1 H
C9 1.1432(6) 0.2646(4) 1.0505(4) 0.0582(12) Uani d . 1 C
H9 1.0613 0.2866 1.0748 0.058 Uiso calc . 1 H
H10 1.1147 0.1978 1.0116 0.058 Uiso calc . 1 H
H11 1.2186 0.2603 1.1063 0.058 Uiso calc . 1 H
C10 1.3512(5) 0.3163(4) 0.9060(3) 0.0529(11) Uani d . 1 C
H12 1.3206 0.2487 0.8700 0.053 Uiso calc . 1 H
H13 1.3707 0.3634 0.8590 0.053 Uiso calc . 1 H
H14 1.4376 0.3158 0.9547 0.053 Uiso calc . 1 H
C11 0.7540(3) 0.1279(2) 0.5217(2) 0.0238(6) Uani d . 1 C
C12 0.6530(4) 0.1703(3) 0.4540(3) 0.0314(7) Uani d . 1 C
H15 0.6529 0.2436 0.4599 0.031 Uiso calc . 1 H
C13 0.5526(4) 0.1066(3) 0.3786(3) 0.0379(8) Uani d . 1 C
H16 0.4850 0.1361 0.3318 0.038 Uiso calc . 1 H
C14 0.5509(4) 0.0000(3) 0.3710(3) 0.0368(8) Uani d . 1 C
H17 0.4828 -0.0437 0.3187 0.037 Uiso calc . 1 H
C15 0.6471(4) -0.0431(3) 0.4388(3) 0.0348(8) Uani d . 1 C
H18 0.6437 -0.1166 0.4345 0.035 Uiso calc . 1 H
C16 0.7490(4) 0.0205(3) 0.5132(3) 0.0303(7) Uani d . 1 C
H19 0.8163 -0.0097 0.5591 0.030 Uiso calc . 1 H
C17 1.0425(3) 0.2403(2) 0.5487(2) 0.0243(6) Uani d . 1 C
C18 1.0354(4) 0.1998(3) 0.4482(3) 0.0284(7) Uani d . 1 C
H20 0.9520 0.1543 0.4124 0.028 Uiso calc . 1 H
C19 1.1496(4) 0.2258(3) 0.4000(3) 0.0372(8) Uani d . 1 C
H21 1.1439 0.1981 0.3312 0.037 Uiso calc . 1 H
C20 1.2719(4) 0.2914(3) 0.4512(3) 0.0377(8) Uani d . 1 C
H22 1.3498 0.3086 0.4178 0.038 Uiso calc . 1 H
C21 1.2801(4) 0.3322(3) 0.5511(3) 0.0357(8) Uani d . 1 C
H23 1.3639 0.3777 0.5864 0.036 Uiso calc . 1 H
C22 1.1663(4) 0.3068(3) 0.5999(3) 0.0313(7) Uani d . 1 C
H24 1.1727 0.3348 0.6685 0.031 Uiso calc . 1 H
C23 0.9582(3) 0.1264(2) 0.7057(2) 0.0253(6) Uani d . 1 C
C24 1.0901(4) 0.0880(3) 0.7068(3) 0.0355(8) Uani d . 1 C
H25 1.1509 0.1103 0.6621 0.036 Uiso calc . 1 H
C25 1.1342(5) 0.0175(3) 0.7728(3) 0.0452(9) Uani d . 1 C
H26 1.2247 -0.0086 0.7728 0.045 Uiso calc . 1 H
C26 1.0486(5) -0.0146(3) 0.8378(3) 0.0453(10) Uani d . 1 C
H27 1.0794 -0.0626 0.8830 0.045 Uiso calc . 1 H
C27 0.9180(5) 0.0225(3) 0.8376(3) 0.0493(10) Uani d . 1 C
H28 0.8576 -0.0009 0.8820 0.049 Uiso calc . 1 H
C28 0.8728(4) 0.0933(3) 0.7727(3) 0.0400(9) Uani d . 1 C
H29 0.7831 0.1198 0.7742 0.040 Uiso calc . 1 H
C29 0.7167(8) 0.2897(4) 0.1978(5) 0.0744(17) Uani d . 1 C
C30 0.4455(14) 0.0630(13) 1.0080(11) 0.099(5) Uani d P 0.50 C
H30 0.4775 0.1219 1.0579 0.099 Uiso calc P 0.50 H
H31 0.3534 0.0701 0.9690 0.099 Uiso calc P 0.50 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.082 0.070
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 Fe1 C7 . . 96.63(16) yes
C6 Fe1 C1 . . 122.10(16) ?
C7 Fe1 C1 . . 88.42(15) ?
C6 Fe1 C5 . . 157.19(15) ?
C7 Fe1 C5 . . 96.32(15) ?
C1 Fe1 C5 . . 39.77(16) ?
C6 Fe1 C2 . . 91.31(16) ?
C7 Fe1 C2 . . 117.13(16) ?
C1 Fe1 C2 . . 38.88(17) ?
C5 Fe1 C2 . . 66.05(15) ?
C6 Fe1 C4 . . 130.07(16) ?
C7 Fe1 C4 . . 133.19(15) ?
C1 Fe1 C4 . . 65.86(15) ?
C5 Fe1 C4 . . 39.17(14) ?
C2 Fe1 C4 . . 65.78(14) ?
C6 Fe1 C3 . . 95.39(16) ?
C7 Fe1 C3 . . 154.07(15) ?
C1 Fe1 C3 . . 65.76(15) ?
C5 Fe1 C3 . . 65.73(14) ?
C2 Fe1 C3 . . 39.61(16) ?
C4 Fe1 C3 . . 38.81(14) ?
C6 Fe1 P1 . . 93.12(11) yes
C7 Fe1 P1 . . 88.48(10) yes
C1 Fe1 P1 . . 144.77(12) ?
C5 Fe1 P1 . . 105.92(11) ?
C2 Fe1 P1 . . 153.31(12) ?
C4 Fe1 P1 . . 91.65(10) ?
C3 Fe1 P1 . . 113.72(11) ?
C30 Cl1 C30 . 2_657 71.1(8) ?
O4 S1 O2 . . 119.1(3) ?
O4 S1 O3 . . 108.6(5) ?
O2 S1 O3 . . 113.9(3) ?
O4 S1 C29 . . 107.2(4) ?
O2 S1 C29 . . 107.0(2) ?
O3 S1 C29 . . 98.9(3) ?
C11 P1 C17 . . 104.53(14) ?
C11 P1 C23 . . 102.51(14) ?
C17 P1 C23 . . 104.49(14) ?
C11 P1 Fe1 . . 116.77(10) ?
C17 P1 Fe1 . . 112.00(10) ?
C23 P1 Fe1 . . 115.16(10) ?
N1 Si1 C10 . . 104.60(18) ?
N1 Si1 C8 . . 104.24(17) ?
C10 Si1 C8 . . 114.0(2) ?
N1 Si1 C9 . . 104.0(2) ?
C10 Si1 C9 . . 113.6(2) ?
C8 Si1 C9 . . 114.7(2) ?
C7 N1 Si1 . . 173.6(3) yes
C2 C1 C5 . . 108.3(3) ?
C2 C1 Fe1 . . 70.7(2) ?
C5 C1 Fe1 . . 70.26(19) ?
C2 C1 H1 . . 125.9 ?
C5 C1 H1 . . 125.7 ?
Fe1 C1 H1 . . 124.7 ?
C1 C2 C3 . . 107.9(3) ?
C1 C2 Fe1 . . 70.4(2) ?
C3 C2 Fe1 . . 70.57(19) ?
C1 C2 H2 . . 126.0 ?
C3 C2 H2 . . 126.1 ?
Fe1 C2 H2 . . 124.6 ?
C4 C3 C2 . . 107.8(3) ?
C4 C3 Fe1 . . 70.58(19) ?
C2 C3 Fe1 . . 69.8(2) ?
C4 C3 H3 . . 126.2 ?
C2 C3 H3 . . 126.0 ?
Fe1 C3 H3 . . 125.2 ?
C3 C4 C5 . . 108.6(3) ?
C3 C4 Fe1 . . 70.6(2) ?
C5 C4 Fe1 . . 70.0(2) ?
C3 C4 H4 . . 125.7 ?
C5 C4 H4 . . 125.7 ?
Fe1 C4 H4 . . 125.2 ?
C4 C5 C1 . . 107.3(3) ?
C4 C5 Fe1 . . 70.81(19) ?
C1 C5 Fe1 . . 70.0(2) ?
C4 C5 H5 . . 126.4 ?
C1 C5 H5 . . 126.3 ?
Fe1 C5 H5 . . 124.6 ?
O1 C6 Fe1 . . 176.4(3) ?
N1 C7 Fe1 . . 177.3(3) yes
Si1 C8 H6 . . 109.5 ?
Si1 C8 H7 . . 109.7 ?
H6 C8 H7 . . 109.6 ?
Si1 C8 H8 . . 109.4 ?
H6 C8 H8 . . 109.1 ?
H7 C8 H8 . . 109.4 ?
Si1 C9 H9 . . 109.6 ?
Si1 C9 H10 . . 109.5 ?
H9 C9 H10 . . 108.8 ?
Si1 C9 H11 . . 109.9 ?
H9 C9 H11 . . 109.5 ?
H10 C9 H11 . . 109.4 ?
Si1 C10 H12 . . 109.9 ?
Si1 C10 H13 . . 109.5 ?
H12 C10 H13 . . 108.9 ?
Si1 C10 H14 . . 109.9 ?
H12 C10 H14 . . 109.6 ?
H13 C10 H14 . . 109.0 ?
C16 C11 C12 . . 118.5(3) ?
C16 C11 P1 . . 121.8(3) ?
C12 C11 P1 . . 119.7(2) ?
C13 C12 C11 . . 120.6(3) ?
C13 C12 H15 . . 119.7 ?
C11 C12 H15 . . 119.7 ?
C14 C13 C12 . . 119.9(3) ?
C14 C13 H16 . . 120.0 ?
C12 C13 H16 . . 120.2 ?
C15 C14 C13 . . 120.3(3) ?
C15 C14 H17 . . 119.8 ?
C13 C14 H17 . . 119.9 ?
C14 C15 C16 . . 119.9(3) ?
C14 C15 H18 . . 120.1 ?
C16 C15 H18 . . 120.0 ?
C15 C16 C11 . . 120.9(3) ?
C15 C16 H19 . . 119.6 ?
C11 C16 H19 . . 119.6 ?
C18 C17 C22 . . 118.9(3) ?
C18 C17 P1 . . 122.5(2) ?
C22 C17 P1 . . 118.6(2) ?
C19 C18 C17 . . 120.3(3) ?
C19 C18 H20 . . 119.9 ?
C17 C18 H20 . . 119.9 ?
C20 C19 C18 . . 120.5(3) ?
C20 C19 H21 . . 119.7 ?
C18 C19 H21 . . 119.8 ?
C19 C20 C21 . . 119.7(3) ?
C19 C20 H22 . . 120.1 ?
C21 C20 H22 . . 120.2 ?
C20 C21 C22 . . 120.1(3) ?
C20 C21 H23 . . 119.9 ?
C22 C21 H23 . . 120.0 ?
C21 C22 C17 . . 120.5(3) ?
C21 C22 H24 . . 119.7 ?
C17 C22 H24 . . 119.8 ?
C24 C23 C28 . . 118.3(3) ?
C24 C23 P1 . . 121.5(3) ?
C28 C23 P1 . . 120.2(3) ?
C23 C24 C25 . . 120.6(3) ?
C23 C24 H25 . . 119.7 ?
C25 C24 H25 . . 119.7 ?
C26 C25 C24 . . 120.4(4) ?
C26 C25 H26 . . 119.6 ?
C24 C25 H26 . . 119.9 ?
C25 C26 C27 . . 119.7(3) ?
C25 C26 H27 . . 120.1 ?
C27 C26 H27 . . 120.2 ?
C26 C27 C28 . . 120.6(4) ?
C26 C27 H28 . . 119.7 ?
C28 C27 H28 . . 119.7 ?
C27 C28 C23 . . 120.4(3) ?
C27 C28 H29 . . 120.0 ?
C23 C28 H29 . . 119.6 ?
F1 C29 F2 . . 104.6(6) ?
F1 C29 F3 . . 114.9(6) ?
F2 C29 F3 . . 96.9(6) ?
F1 C29 S1 . . 114.6(4) ?
F2 C29 S1 . . 113.3(5) ?
F3 C29 S1 . . 111.0(5) ?
Cl1 C30 Cl1 . 2_657 108.9(8) ?
Cl1 C30 H30 . . 109.6 ?
Cl1 C30 H30 2_657 . 109.5 ?
Cl1 C30 H31 . . 109.8 ?
Cl1 C30 H31 2_657 . 109.5 ?
H30 C30 H31 . . 109.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C6 . 1.760(4) yes
Fe1 C7 . 1.836(3) yes
Fe1 C1 . 2.099(4) yes
Fe1 C5 . 2.102(3) yes
Fe1 C2 . 2.103(3) yes
Fe1 C4 . 2.113(3) yes
Fe1 C3 . 2.113(3) yes
Fe1 P1 . 2.2283(9) yes
Cl1 C30 . 1.710(15) no
Cl1 C30 2_657 1.805(18) no
S1 O4 . 1.348(4) no
S1 O2 . 1.406(4) no
S1 O3 . 1.439(5) no
S1 C29 . 1.775(5) no
P1 C11 . 1.823(3) no
P1 C17 . 1.826(3) no
P1 C23 . 1.832(3) no
Si1 N1 . 1.792(3) yes
Si1 C10 . 1.838(4) no
Si1 C8 . 1.839(4) no
Si1 C9 . 1.848(5) no
F1 C29 . 1.270(7) no
F2 C29 . 1.291(8) no
F3 C29 . 1.322(9) no
O1 C6 . 1.142(4) yes
N1 C7 . 1.162(4) yes
C1 C2 . 1.398(6) no
C1 C5 . 1.429(6) no
C1 H1 . 0.951 no
C2 C3 . 1.429(6) no
C2 H2 . 0.952 no
C3 C4 . 1.404(5) no
C3 H3 . 0.951 no
C4 C5 . 1.413(5) no
C4 H4 . 0.953 no
C5 H5 . 0.952 no
C8 H6 . 0.951 no
C8 H7 . 0.947 no
C8 H8 . 0.953 no
C9 H9 . 0.953 no
C9 H10 . 0.954 no
C9 H11 . 0.946 no
C10 H12 . 0.950 no
C10 H13 . 0.957 no
C10 H14 . 0.949 no
C11 C16 . 1.390(5) no
C11 C12 . 1.396(5) no
C12 C13 . 1.386(5) no
C12 H15 . 0.951 no
C13 C14 . 1.382(5) no
C13 H16 . 0.953 no
C14 C15 . 1.375(6) no
C14 H17 . 0.951 no
C15 C16 . 1.385(5) no
C15 H18 . 0.952 no
C16 H19 . 0.950 no
C17 C18 . 1.392(4) no
C17 C22 . 1.396(5) no
C18 C19 . 1.387(5) no
C18 H20 . 0.950 no
C19 C20 . 1.381(6) no
C19 H21 . 0.950 no
C20 C21 . 1.384(6) no
C20 H22 . 0.949 no
C21 C22 . 1.388(5) no
C21 H23 . 0.950 no
C22 H24 . 0.949 no
C23 C24 . 1.389(5) no
C23 C28 . 1.389(5) no
C24 C25 . 1.390(5) no
C24 H25 . 0.953 no
C25 C26 . 1.366(6) no
C25 H26 . 0.953 no
C26 C27 . 1.372(6) no
C26 H27 . 0.949 no
C27 C28 . 1.385(5) no
C27 H28 . 0.952 no
C28 H29 . 0.951 no
C30 Cl1 2_657 1.805(18) no
C30 H30 . 0.950 no
C30 H31 . 0.948 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Si1 O4 3.342(4) 1_656
F1 C8 3.477(6) 2_766
F2 C30 3.077(14) 1_554
F3 C5 3.565(6) 2_766
F3 C1 3.566(7) 2_766
O1 C10 3.410(6) 1_455
O1 C14 3.497(4) 2_656
O2 C2 3.559(6) 2_666
O3 C22 3.312(5) 2_766
O3 C5 3.358(7) 2_766
O3 C21 3.524(6) 2_766
O3 C10 3.583(7) 2_766
O3 N1 3.587(7) 2_766
O4 C8 3.247(8) 1_454
O4 C10 3.421(6) 1_454
O4 C9 3.518(7) 1_454
C2 C20 3.435(5) 2_766
C13 C15 3.482(5) 2_656
C14 C16 3.475(5) 2_656
C14 C15 3.480(5) 2_656
C15 C24 3.498(5) 2_756
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 Fe1 P1 C11 . . 54.77(17)
C7 Fe1 P1 C11 . . 151.32(15)
C1 Fe1 P1 C11 . . -123.6(2)
C5 Fe1 P1 C11 . . -112.54(16)
C2 Fe1 P1 C11 . . -44.4(3)
C4 Fe1 P1 C11 . . -75.51(15)
C3 Fe1 P1 C11 . . -42.52(16)
C6 Fe1 P1 C17 . . 175.23(16)
C7 Fe1 P1 C17 . . -88.21(15)
C1 Fe1 P1 C17 . . -3.1(2)
C5 Fe1 P1 C17 . . 7.92(16)
C2 Fe1 P1 C17 . . 76.1(3)
C4 Fe1 P1 C17 . . 44.96(15)
C3 Fe1 P1 C17 . . 77.95(16)
C6 Fe1 P1 C23 . . -65.56(17)
C7 Fe1 P1 C23 . . 30.99(16)
C1 Fe1 P1 C23 . . 116.1(2)
C5 Fe1 P1 C23 . . 127.13(16)
C2 Fe1 P1 C23 . . -164.7(3)
C4 Fe1 P1 C23 . . 164.16(15)
C3 Fe1 P1 C23 . . -162.85(16)
C6 Fe1 C1 C2 . . -42.7(3)
C7 Fe1 C1 C2 . . -139.5(2)
C5 Fe1 C1 C2 . . 118.6(3)
C4 Fe1 C1 C2 . . 80.8(2)
C3 Fe1 C1 C2 . . 38.0(2)
P1 Fe1 C1 C2 . . 135.3(2)
C6 Fe1 C1 C5 . . -161.3(2)
C7 Fe1 C1 C5 . . 101.8(2)
C2 Fe1 C1 C5 . . -118.6(3)
C4 Fe1 C1 C5 . . -37.9(2)
C3 Fe1 C1 C5 . . -80.6(2)
P1 Fe1 C1 C5 . . 16.7(3)
C5 C1 C2 C3 . . -0.4(4)
Fe1 C1 C2 C3 . . -60.9(3)
C5 C1 C2 Fe1 . . 60.5(3)
C6 Fe1 C2 C1 . . 144.9(3)
C7 Fe1 C2 C1 . . 46.8(3)
C5 Fe1 C2 C1 . . -37.9(2)
C4 Fe1 C2 C1 . . -81.0(3)
C3 Fe1 C2 C1 . . -118.2(3)
P1 Fe1 C2 C1 . . -115.5(3)
C6 Fe1 C2 C3 . . -96.9(2)
C7 Fe1 C2 C3 . . 165.0(2)
C1 Fe1 C2 C3 . . 118.2(3)
C5 Fe1 C2 C3 . . 80.3(2)
C4 Fe1 C2 C3 . . 37.2(2)
P1 Fe1 C2 C3 . . 2.7(4)
C1 C2 C3 C4 . . 0.1(4)
Fe1 C2 C3 C4 . . -60.6(2)
C1 C2 C3 Fe1 . . 60.8(3)
C6 Fe1 C3 C4 . . -156.1(2)
C7 Fe1 C3 C4 . . 86.6(4)
C1 Fe1 C3 C4 . . 81.0(2)
C5 Fe1 C3 C4 . . 37.2(2)
C2 Fe1 C3 C4 . . 118.4(3)
P1 Fe1 C3 C4 . . -60.3(2)
C6 Fe1 C3 C2 . . 85.5(2)
C7 Fe1 C3 C2 . . -31.8(4)
C1 Fe1 C3 C2 . . -37.4(2)
C5 Fe1 C3 C2 . . -81.2(2)
C4 Fe1 C3 C2 . . -118.4(3)
P1 Fe1 C3 C2 . . -178.7(2)
C2 C3 C4 C5 . . 0.2(4)
Fe1 C3 C4 C5 . . -60.0(2)
C2 C3 C4 Fe1 . . 60.2(2)
C6 Fe1 C4 C3 . . 31.8(3)
C7 Fe1 C4 C3 . . -143.2(2)
C1 Fe1 C4 C3 . . -80.7(2)
C5 Fe1 C4 C3 . . -119.2(3)
C2 Fe1 C4 C3 . . -38.0(2)
P1 Fe1 C4 C3 . . 127.3(2)
C6 Fe1 C4 C5 . . 151.0(2)
C7 Fe1 C4 C5 . . -24.1(3)
C1 Fe1 C4 C5 . . 38.4(2)
C2 Fe1 C4 C5 . . 81.2(2)
C3 Fe1 C4 C5 . . 119.2(3)
P1 Fe1 C4 C5 . . -113.5(2)
C3 C4 C5 C1 . . -0.4(4)
Fe1 C4 C5 C1 . . -60.8(2)
C3 C4 C5 Fe1 . . 60.3(2)
C2 C1 C5 C4 . . 0.5(4)
Fe1 C1 C5 C4 . . 61.3(2)
C2 C1 C5 Fe1 . . -60.8(3)
C6 Fe1 C5 C4 . . -73.2(5)
C7 Fe1 C5 C4 . . 162.6(2)
C1 Fe1 C5 C4 . . -117.6(3)
C2 Fe1 C5 C4 . . -80.5(2)
C3 Fe1 C5 C4 . . -36.9(2)
P1 Fe1 C5 C4 . . 72.4(2)
C6 Fe1 C5 C1 . . 44.4(5)
C7 Fe1 C5 C1 . . -79.8(2)
C2 Fe1 C5 C1 . . 37.1(2)
C4 Fe1 C5 C1 . . 117.6(3)
C3 Fe1 C5 C1 . . 80.7(2)
P1 Fe1 C5 C1 . . -170.1(2)
C17 P1 C11 C16 . . 89.9(3)
C23 P1 C11 C16 . . -18.9(3)
Fe1 P1 C11 C16 . . -145.7(2)
C17 P1 C11 C12 . . -87.4(3)
C23 P1 C11 C12 . . 163.8(3)
Fe1 P1 C11 C12 . . 37.0(3)
C16 C11 C12 C13 . . -1.5(5)
P1 C11 C12 C13 . . 175.9(3)
C11 C12 C13 C14 . . 0.8(6)
C12 C13 C14 C15 . . 0.9(6)
C13 C14 C15 C16 . . -1.9(5)
C14 C15 C16 C11 . . 1.2(5)
C12 C11 C16 C15 . . 0.5(5)
P1 C11 C16 C15 . . -176.8(3)
C11 P1 C17 C18 . . 1.2(3)
C23 P1 C17 C18 . . 108.5(3)
Fe1 P1 C17 C18 . . -126.2(2)
C11 P1 C17 C22 . . 178.6(3)
C23 P1 C17 C22 . . -74.1(3)
Fe1 P1 C17 C22 . . 51.3(3)
C22 C17 C18 C19 . . -0.2(5)
P1 C17 C18 C19 . . 177.3(3)
C17 C18 C19 C20 . . 0.3(5)
C18 C19 C20 C21 . . -0.4(5)
C19 C20 C21 C22 . . 0.3(5)
C20 C21 C22 C17 . . -0.1(5)
C18 C17 C22 C21 . . 0.1(5)
P1 C17 C22 C21 . . -177.5(3)
C11 P1 C23 C24 . . 103.4(3)
C17 P1 C23 C24 . . -5.4(3)
Fe1 P1 C23 C24 . . -128.7(3)
C11 P1 C23 C28 . . -73.8(3)
C17 P1 C23 C28 . . 177.4(3)
Fe1 P1 C23 C28 . . 54.1(3)
C28 C23 C24 C25 . . 0.7(6)
P1 C23 C24 C25 . . -176.6(3)
C23 C24 C25 C26 . . -0.3(7)
C24 C25 C26 C27 . . 0.4(7)
C25 C26 C27 C28 . . -0.7(7)
C26 C27 C28 C23 . . 1.1(7)
C24 C23 C28 C27 . . -1.0(6)
P1 C23 C28 C27 . . 176.3(3)
O4 S1 C29 F1 . . 49.6(7)
O2 S1 C29 F1 . . 178.4(6)
O3 S1 C29 F1 . . -63.2(7)
O4 S1 C29 F2 . . -70.4(7)
O2 S1 C29 F2 . . 58.4(6)
O3 S1 C29 F2 . . 176.8(6)
O4 S1 C29 F3 . . -178.2(6)
O2 S1 C29 F3 . . -49.4(6)
O3 S1 C29 F3 . . 69.0(6)
C30 Cl1 C30 Cl1 2_657 2_657 0.0
