##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################
data_global
_audit_creation_method 'WinGX routine CIF_UPDATE'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.4
_journal_date_recd_electronic 2009-05-27
_journal_date_accepted 2009-06-08
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2009
_journal_volume 65
_journal_issue 7
_journal_page_first m763
_journal_page_last m763
_journal_paper_category QM
_journal_coeditor_code NG2589
_publ_contact_author_name 'Baranowska, Katarzyna'
_publ_contact_author_address
;
Department of Chemistry
Gda\'nsk University of Technology
Narutowicza 11/12,
PL-80233 Gda\'nsk, Poland
;
_publ_contact_author_email kasiab29@wp.pl
_publ_contact_author_fax '48(58)3472694'
_publ_contact_author_phone '48(58)3472088'
_publ_section_title
;\
Bis(3,5-dimethylpyridine-\kN)bis(tri-tert-butoxysilanethiolato-\
\kS)chromium(II) toluene solvate
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Ciborska, Anna' .
;
Department of Chemistry
Technical University of Gda\'nsk
11/12 G. Narutowicz St.
80233--PL Gda\'nsk, Poland
;
'Baranowska, Katarzyna' .
;
Department of Chemistry
Technical University of Gda\'nsk
11/12 G. Narutowicz St.
80233--PL Gda\'nsk, Poland
;
'Wojnowski, Wies\/law' .
;
Department of Chemistry
Technical University of Gda\'nsk
11/12 G. Narutowicz St.
80233--PL Gda\'nsk, Poland
;
_publ_section_synopsis .
data_I
_audit_creation_method 'WinGX routine CIF_UPDATE'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.3
_chemical_name_systematic
;
Bis(3,5-dimethylpyridine-\kN)bis(tri-tert-butoxysilanethiolato-
\kS)chromium(II) toluene solvate
;
_chemical_formula_moiety 'C38 H72 Cr N2 O6 S2 Si2, C7 H8'
_chemical_formula_sum 'C45 H80 Cr N2 O6 S2 Si2'
_chemical_formula_iupac '[Cr (C12 H27 O3 S Si)2 (C7 H9 N)2], C7 H8'
_chemical_formula_weight 917.41
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_space_group_name_Hall '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 19.6147(4)
_cell_length_b 17.1521(17)
_cell_length_c 17.2221(9)
_cell_angle_alpha 90
_cell_angle_beta 112.047(5)
_cell_angle_gamma 90
_cell_volume 5370.4(6)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 20255
_cell_measurement_theta_min 2.3652
_cell_measurement_theta_max 32.4974
_cell_measurement_temperature 120(2)
_exptl_crystal_description prism
_exptl_crystal_colour blue
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.19
_exptl_crystal_density_diffrn 1.135
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1984
_exptl_absorpt_coefficient_mu 0.377
_exptl_absorpt_correction_type none
_exptl_special_details
;
;
_diffrn_ambient_temperature 120(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_device
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 8.1883
_diffrn_reflns_number 18436
_diffrn_reflns_av_R_equivalents 0.0313
_diffrn_reflns_theta_min 2.7
_diffrn_reflns_theta_max 26
_diffrn_reflns_theta_full 26
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
2\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total 5260
_reflns_number_gt 4788
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0527
_refine_ls_R_factor_gt 0.0478
_refine_ls_wR_factor_gt 0.1434
_refine_ls_wR_factor_ref 0.1475
_refine_ls_goodness_of_fit_ref 1.11
_refine_ls_restrained_S_all 1.11
_refine_ls_number_reflns 5260
_refine_ls_number_parameters 296
_refine_ls_number_restraints 1
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+9.051P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0
_refine_ls_shift/su_mean 0
_refine_diff_density_max 1.142
_refine_diff_density_min -0.776
_refine_ls_extinction_method none
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 0 '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 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'WinGX (Farrugia, 1999)'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0 0.01937(3) 0.25 0.01892(16) Uani d S 1 . .
Si S1 0.10684(3) 0.02265(3) 0.38160(3) 0.01235(16) Uani d . 1 . .
S Si1 0.17518(3) 0.00414(4) 0.31651(4) 0.02545(17) Uani d . 1 . .
O O1 0.12513(9) 0.02386(9) 0.21779(10) 0.0220(4) Uani d . 1 . .
O O2 0.25116(9) 0.05527(10) 0.35177(10) 0.0244(4) Uani d . 1 . .
O O3 0.20219(9) -0.08576(9) 0.31481(10) 0.0244(4) Uani d . 1 . .
N N1 0 0.14391(15) 0.25 0.0205(6) Uani d S 1 . .
N N2 0 -0.10614(15) 0.25 0.0200(5) Uani d S 1 . .
C C1 0.14053(14) 0.01078(14) 0.14221(14) 0.0240(5) Uani d . 1 . .
C C2 0.11660(17) -0.07146(16) 0.11088(17) 0.0351(6) Uani d . 1 . .
H H2A 0.1434 -0.1091 0.1545 0.053 Uiso calc R 1 . .
H H2B 0.1273 -0.0813 0.0605 0.053 Uiso calc R 1 . .
H H2C 0.0637 -0.0771 0.0974 0.053 Uiso calc R 1 . .
C C3 0.09435(17) 0.07101(17) 0.07930(16) 0.0364(6) Uani d . 1 . .
H H3A 0.0422 0.063 0.0692 0.055 Uiso calc R 1 . .
H H3B 0.102 0.0652 0.0265 0.055 Uiso calc R 1 . .
H H3C 0.1091 0.1235 0.1018 0.055 Uiso calc R 1 . .
C C4 0.22130(16) 0.02209(17) 0.15862(17) 0.0346(6) Uani d . 1 . .
H H4A 0.2354 0.076 0.1763 0.052 Uiso calc R 1 . .
H H4B 0.2301 0.0113 0.1073 0.052 Uiso calc R 1 . .
H H4C 0.2507 -0.0137 0.2029 0.052 Uiso calc R 1 . .
C C5 0.26593(14) 0.13476(14) 0.38092(16) 0.0274(5) Uani d . 1 . .
C C6 0.20424(15) 0.18905(15) 0.32786(19) 0.0364(6) Uani d . 1 . .
H H6A 0.1976 0.184 0.2688 0.055 Uiso calc R 1 . .
H H6B 0.2171 0.243 0.346 0.055 Uiso calc R 1 . .
H H6C 0.1584 0.1749 0.3347 0.055 Uiso calc R 1 . .
C C7 0.33779(15) 0.15658(17) 0.37182(18) 0.0356(6) Uani d . 1 . .
H H7A 0.3762 0.1193 0.403 0.053 Uiso calc R 1 . .
H H7B 0.3525 0.2092 0.3941 0.053 Uiso calc R 1 . .
H H7C 0.331 0.1553 0.3125 0.053 Uiso calc R 1 . .
C C8 0.27486(16) 0.13697(17) 0.47279(17) 0.0369(6) Uani d . 1 . .
H H8A 0.2282 0.1227 0.4776 0.055 Uiso calc R 1 . .
H H8B 0.2889 0.1897 0.495 0.055 Uiso calc R 1 . .
H H8C 0.3132 0.1 0.5048 0.055 Uiso calc R 1 . .
C C9 0.25415(14) -0.13435(15) 0.37758(16) 0.0291(5) Uani d . 1 . .
C C10 0.32921(17) -0.1211(2) 0.3753(2) 0.0541(9) Uani d . 1 . .
H H10A 0.3283 -0.1342 0.3195 0.081 Uiso calc R 1 . .
H H10B 0.3652 -0.1542 0.4173 0.081 Uiso calc R 1 . .
H H10C 0.343 -0.0663 0.3875 0.081 Uiso calc R 1 . .
C C11 0.25326(19) -0.11775(19) 0.46367(18) 0.0451(8) Uani d . 1 . .
H H11A 0.2685 -0.0637 0.4793 0.068 Uiso calc R 1 . .
H H11B 0.2873 -0.1532 0.5047 0.068 Uiso calc R 1 . .
H H11C 0.2034 -0.1256 0.4626 0.068 Uiso calc R 1 . .
C C12 0.2294(2) -0.21788(17) 0.3515(2) 0.0490(8) Uani d . 1 . .
H H12A 0.1813 -0.2267 0.3552 0.073 Uiso calc R 1 . .
H H12B 0.2654 -0.2543 0.3888 0.073 Uiso calc R 1 . .
H H12C 0.2255 -0.2264 0.2937 0.073 Uiso calc R 1 . .
C C13 0.00905(12) 0.18436(13) 0.31980(14) 0.0220(5) Uani d . 1 . .
H H13 0.0157 0.1562 0.3696 0.026 Uiso calc R 1 . .
C C14 0.00919(13) 0.26521(14) 0.32324(15) 0.0234(5) Uani d . 1 . .
C C15 0.02036(16) 0.30602(16) 0.40425(17) 0.0352(6) Uani d . 1 . .
H H15A 0.0273 0.2672 0.4484 0.053 Uiso calc R 1 . .
H H15B -0.0229 0.338 0.3975 0.053 Uiso calc R 1 . .
H H15C 0.064 0.3394 0.4197 0.053 Uiso calc R 1 . .
C C16 0 0.30546(19) 0.25 0.0254(7) Uani d S 1 . .
H H16 0 0.3608 0.25 0.03 Uiso calc SR 1 . .
C C17 0.02288(12) -0.14715(13) 0.32193(14) 0.0217(5) Uani d . 1 . .
H H17 0.0402 -0.1192 0.3733 0.026 Uiso calc R 1 . .
C C18 0.02260(13) -0.22816(14) 0.32521(15) 0.0250(5) Uani d . 1 . .
C C19 0 -0.26836(19) 0.25 0.0270(7) Uani d S 1 . .
H H19 0 -0.3237 0.25 0.032 Uiso calc SR 1 . .
C C20 0.04651(18) -0.26906(16) 0.40847(17) 0.0371(6) Uani d . 1 . .
H H20A 0.0038 -0.2936 0.4149 0.056 Uiso calc R 1 . .
H H20B 0.0683 -0.2311 0.4536 0.056 Uiso calc R 1 . .
H H20C 0.083 -0.3091 0.4112 0.056 Uiso calc R 1 . .
C C21 0.0088(6) 0.5182(7) 0.3429(6) 0.0241(15) Uani d PGD 0.5 A -1
C C22 -0.0610(6) 0.5206(13) 0.2802(6) 0.028(2) Uani d PG 0.5 A -1
H H22 -0.1032 0.5226 0.2946 0.034 Uiso calc PR 0.5 A -1
C C23 -0.0690(8) 0.5202(13) 0.1965(6) 0.029(2) Uani d PG 0.5 A -1
H H23 -0.1167 0.5218 0.1537 0.035 Uiso calc PR 0.5 A -1
C C24 -0.0072(9) 0.5173(8) 0.1755(6) 0.048(4) Uani d PG 0.5 A -1
H H24 -0.0126 0.517 0.1183 0.057 Uiso calc PR 0.5 A -1
C C25 0.0627(8) 0.5149(14) 0.2382(7) 0.036(3) Uani d PG 0.5 A -1
H H25 0.1049 0.513 0.2239 0.044 Uiso calc PR 0.5 A -1
C C26 0.0706(7) 0.5154(13) 0.3219(7) 0.039(3) Uani d PG 0.5 A -1
H H26 0.1184 0.5137 0.3648 0.047 Uiso calc PR 0.5 A -1
C C27 0.0179(4) 0.5168(3) 0.4338(4) 0.0368(13) Uani d PD 0.5 A -1
H H27A 0.0156 0.5702 0.453 0.055 Uiso calc PR 0.5 A -1
H H27B 0.0656 0.4937 0.4674 0.055 Uiso calc PR 0.5 A -1
H H27C -0.0216 0.4857 0.4401 0.055 Uiso calc PR 0.5 A -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr1 0.0213(3) 0.0152(3) 0.0155(3) 0 0.0016(2) 0
S1 0.0139(3) 0.0144(3) 0.0075(3) -0.0006(2) 0.0026(2) -0.00006(19)
Si1 0.0257(3) 0.0285(3) 0.0204(3) 0.0003(2) 0.0066(2) 0.0009(2)
O1 0.0229(9) 0.0295(9) 0.0131(8) 0.0027(6) 0.0061(7) 0.0011(6)
O2 0.0225(8) 0.0255(9) 0.0236(8) -0.0022(7) 0.0068(7) -0.0024(7)
O3 0.0275(9) 0.0237(8) 0.0200(8) 0.0046(7) 0.0067(7) 0.0016(6)
N1 0.0193(13) 0.0177(12) 0.0214(14) 0 0.0041(11) 0
N2 0.0192(13) 0.0183(13) 0.0207(13) 0 0.0055(11) 0
C1 0.0275(13) 0.0318(13) 0.0137(11) 0.0027(10) 0.0088(10) 0.0008(9)
C2 0.0471(16) 0.0386(14) 0.0239(13) -0.0075(12) 0.0181(12) -0.0066(11)
C3 0.0457(16) 0.0467(16) 0.0183(12) 0.0147(13) 0.0136(11) 0.0066(11)
C4 0.0306(14) 0.0506(17) 0.0263(13) -0.0019(12) 0.0150(11) 0.0005(11)
C5 0.0252(12) 0.0269(12) 0.0288(13) -0.0064(10) 0.0087(10) -0.0043(10)
C6 0.0303(14) 0.0275(13) 0.0488(17) -0.0019(11) 0.0118(13) 0.0023(12)
C7 0.0284(14) 0.0377(15) 0.0408(16) -0.0096(11) 0.0130(12) -0.0052(12)
C8 0.0353(15) 0.0412(15) 0.0335(15) -0.0105(12) 0.0121(12) -0.0136(12)
C9 0.0285(13) 0.0301(13) 0.0300(13) 0.0100(10) 0.0125(11) 0.0108(10)
C10 0.0298(16) 0.072(2) 0.060(2) 0.0130(15) 0.0159(15) 0.0320(18)
C11 0.0519(18) 0.0530(18) 0.0287(15) 0.0221(15) 0.0133(13) 0.0149(13)
C12 0.059(2) 0.0293(15) 0.063(2) 0.0131(14) 0.0279(17) 0.0060(14)
C13 0.0190(11) 0.0231(11) 0.0215(11) -0.0005(9) 0.0048(9) 0.0004(9)
C14 0.0196(11) 0.0231(11) 0.0267(12) -0.0001(9) 0.0076(9) -0.0039(9)
C15 0.0408(15) 0.0310(13) 0.0333(14) 0.0023(11) 0.0135(12) -0.0091(11)
C16 0.0237(17) 0.0175(15) 0.0328(19) 0 0.0082(14) 0
C17 0.0206(11) 0.0227(11) 0.0199(11) -0.0007(9) 0.0054(9) 0.0005(9)
C18 0.0240(12) 0.0216(11) 0.0275(13) 0.0002(9) 0.0073(10) 0.0048(9)
C19 0.0297(18) 0.0162(15) 0.0338(19) 0 0.0105(15) 0
C20 0.0503(17) 0.0275(13) 0.0287(14) -0.0016(12) 0.0094(12) 0.0078(11)
C21 0.020(4) 0.014(3) 0.034(4) -0.001(2) 0.006(3) -0.003(3)
C22 0.031(5) 0.018(4) 0.034(4) 0.001(3) 0.011(4) -0.008(4)
C23 0.025(4) 0.022(4) 0.032(5) -0.002(3) 0.001(3) -0.006(4)
C24 0.090(10) 0.026(5) 0.038(6) 0.000(5) 0.036(6) 0.003(4)
C25 0.039(5) 0.027(5) 0.050(7) 0.003(4) 0.026(4) 0.012(6)
C26 0.045(6) 0.027(6) 0.047(6) -0.001(4) 0.018(6) 0.003(6)
C27 0.045(3) 0.024(3) 0.038(3) 0.000(2) 0.012(3) 0.000(2)
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
Cr1 N1 . 2.136(3) yes
Cr1 N2 . 2.153(3) yes
Cr1 S1 2 2.4426(6) ?
Cr1 S1 . 2.4426(6) yes
S1 Si1 . 2.0694(8) yes
Si1 O3 . 1.6342(17) yes
Si1 O2 . 1.6370(17) yes
Si1 O1 . 1.6480(17) yes
O1 C1 . 1.460(3) ?
O2 C5 . 1.444(3) ?
O3 C9 . 1.441(3) ?
N1 C13 . 1.341(3) ?
N1 C13 2 1.341(3) ?
N2 C17 2 1.347(3) ?
N2 C17 . 1.347(3) ?
C1 C4 . 1.514(4) ?
C1 C2 . 1.520(4) ?
C1 C3 . 1.525(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C7 . 1.522(4) ?
C5 C8 . 1.526(4) ?
C5 C6 . 1.528(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.505(4) ?
C9 C11 . 1.516(4) ?
C9 C12 . 1.525(4) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.95 ?
C14 C16 . 1.389(3) ?
C14 C15 . 1.502(3) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C14 2 1.389(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.391(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.385(3) ?
C18 C20 . 1.504(3) ?
C19 C18 2 1.385(3) ?
C19 H19 . 0.95 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.39 ?
C21 C26 . 1.39 ?
C21 C27 . 1.508(9) ?
C22 C23 . 1.39 ?
C22 H22 . 0.95 ?
C23 C24 . 1.39 ?
C23 H23 . 0.95 ?
C24 C25 . 1.39 ?
C24 H24 . 0.95 ?
C25 C26 . 1.39 ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
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
N1 Cr1 N2 . . 180 ?
N1 Cr1 S1 . 2 88.677(16) ?
N2 Cr1 S1 . 2 91.323(16) ?
N1 Cr1 S1 . . 88.677(16) ?
N2 Cr1 S1 . . 91.323(16) ?
S1 Cr1 S1 2 . 177.35(3) ?
Si1 S1 Cr1 . . 89.91(3) ?
O3 Si1 O2 . . 104.84(9) ?
O3 Si1 O1 . . 104.28(9) ?
O2 Si1 O1 . . 112.30(9) ?
O3 Si1 S1 . . 115.77(7) ?
O2 Si1 S1 . . 113.67(7) ?
O1 Si1 S1 . . 105.74(7) ?
C1 O1 Si1 . . 130.23(15) ?
C5 O2 Si1 . . 132.12(15) ?
C9 O3 Si1 . . 132.47(16) ?
C13 N1 C13 . 2 117.7(3) ?
C13 N1 Cr1 . . 121.16(14) ?
C13 N1 Cr1 2 . 121.16(14) ?
C17 N2 C17 2 . 117.0(3) ?
C17 N2 Cr1 2 . 121.49(14) ?
C17 N2 Cr1 . . 121.49(14) ?
O1 C1 C4 . . 111.5(2) ?
O1 C1 C2 . . 108.63(19) ?
C4 C1 C2 . . 110.3(2) ?
O1 C1 C3 . . 105.24(19) ?
C4 C1 C3 . . 110.3(2) ?
C2 C1 C3 . . 110.8(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O2 C5 C7 . . 105.6(2) ?
O2 C5 C8 . . 108.3(2) ?
C7 C5 C8 . . 110.5(2) ?
O2 C5 C6 . . 110.9(2) ?
C7 C5 C6 . . 110.2(2) ?
C8 C5 C6 . . 111.2(2) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 C10 . . 108.4(2) ?
O3 C9 C11 . . 111.1(2) ?
C10 C9 C11 . . 111.6(3) ?
O3 C9 C12 . . 105.4(2) ?
C10 C9 C12 . . 109.9(3) ?
C11 C9 C12 . . 110.2(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N1 C13 C14 . . 123.6(2) ?
N1 C13 H13 . . 118.2 ?
C14 C13 H13 . . 118.2 ?
C13 C14 C16 . . 117.4(2) ?
C13 C14 C15 . . 120.2(2) ?
C16 C14 C15 . . 122.4(2) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 C14 2 . 120.4(3) ?
C14 C16 H16 2 . 119.8 ?
C14 C16 H16 . . 119.8 ?
N2 C17 C18 . . 123.7(2) ?
N2 C17 H17 . . 118.2 ?
C18 C17 H17 . . 118.2 ?
C19 C18 C17 . . 117.6(2) ?
C19 C18 C20 . . 122.3(2) ?
C17 C18 C20 . . 120.0(2) ?
C18 C19 C18 . 2 120.3(3) ?
C18 C19 H19 . . 119.9 ?
C18 C19 H19 2 . 119.9 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C26 . . 120 ?
C22 C21 C27 . . 120.3(4) ?
C26 C21 C27 . . 119.7(4) ?
C21 C22 C23 . . 120 ?
C21 C22 H22 . . 120 ?
C23 C22 H22 . . 120 ?
C24 C23 C22 . . 120 ?
C24 C23 H23 . . 120 ?
C22 C23 H23 . . 120 ?
C23 C24 C25 . . 120 ?
C23 C24 H24 . . 120 ?
C25 C24 H24 . . 120 ?
C26 C25 C24 . . 120 ?
C26 C25 H25 . . 120 ?
C24 C25 H25 . . 120 ?
C25 C26 C21 . . 120 ?
C25 C26 H26 . . 120 ?
C21 C26 H26 . . 120 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Cr1 S1 Si1 . . . . -98.83(2) ?
N2 Cr1 S1 Si1 . . . . 81.17(2) ?
Cr1 S1 Si1 O3 . . . . -98.51(7) ?
Cr1 S1 Si1 O2 . . . . 140.02(7) ?
Cr1 S1 Si1 O1 . . . . 16.37(7) ?
O3 Si1 O1 C1 . . . . -47.8(2) ?
O2 Si1 O1 C1 . . . . 65.2(2) ?
S1 Si1 O1 C1 . . . . -170.29(18) ?
O3 Si1 O2 C5 . . . . -167.93(19) ?
O1 Si1 O2 C5 . . . . 79.5(2) ?
S1 Si1 O2 C5 . . . . -40.5(2) ?
O2 Si1 O3 C9 . . . . 52.9(2) ?
O1 Si1 O3 C9 . . . . 171.1(2) ?
S1 Si1 O3 C9 . . . . -73.2(2) ?
S1 Cr1 N1 C13 2 . . . 135.55(11) ?
S1 Cr1 N1 C13 . . . . -44.45(11) ?
S1 Cr1 N1 C13 2 . . 2 -44.45(11) ?
S1 Cr1 N1 C13 . . . 2 135.55(11) ?
S1 Cr1 N2 C17 2 . . 2 31.46(11) ?
S1 Cr1 N2 C17 . . . 2 -148.54(11) ?
S1 Cr1 N2 C17 2 . . . -148.54(11) ?
S1 Cr1 N2 C17 . . . . 31.46(11) ?
Si1 O1 C1 C4 . . . . -35.4(3) ?
Si1 O1 C1 C2 . . . . 86.4(3) ?
Si1 O1 C1 C3 . . . . -154.96(19) ?
Si1 O2 C5 C7 . . . . -158.01(18) ?
Si1 O2 C5 C8 . . . . 83.6(3) ?
Si1 O2 C5 C6 . . . . -38.7(3) ?
Si1 O3 C9 C10 . . . . -87.7(3) ?
Si1 O3 C9 C11 . . . . 35.3(3) ?
Si1 O3 C9 C12 . . . . 154.7(2) ?
C13 N1 C13 C14 2 . . . 0.29(17) ?
Cr1 N1 C13 C14 . . . . -179.71(17) ?
N1 C13 C14 C16 . . . . -0.6(3) ?
N1 C13 C14 C15 . . . . -179.5(2) ?
C13 C14 C16 C14 . . . 2 0.26(15) ?
C15 C14 C16 C14 . . . 2 179.1(3) ?
C17 N2 C17 C18 2 . . . -1.29(17) ?
Cr1 N2 C17 C18 . . . . 178.71(17) ?
N2 C17 C18 C19 . . . . 2.5(3) ?
N2 C17 C18 C20 . . . . -177.7(2) ?
C17 C18 C19 C18 . . . 2 -1.16(15) ?
C20 C18 C19 C18 . . . 2 179.0(3) ?
C26 C21 C22 C23 . . . . 0 ?
C27 C21 C22 C23 . . . . -178.6(12) ?
C21 C22 C23 C24 . . . . 0 ?
C22 C23 C24 C25 . . . . 0 ?
C23 C24 C25 C26 . . . . 0 ?
C24 C25 C26 C21 . . . . 0 ?
C22 C21 C26 C25 . . . . 0 ?
C27 C21 C26 C25 . . . . 178.6(12) ?