#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/82/4318289.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_4318289
loop_
_publ_author_name
'Andreas Biller'
'Christian Burschka'
'Martin Penka'
'Reinhold Tacke'
_publ_contact_author
;
        Reinhold Tacke
        Institut für Anorganische Chemie
        Universität Würzburg
        Am Hubland 
        97074 Würzburg
        Bundesrepublik Deutschland
;
_publ_contact_author_email       r.tacke@mail.uni-wuerzburg.de
_publ_contact_author_fax         '049 931 888-4609'
_publ_contact_author_phone       '049 931 888-5250'
_publ_section_title
;
 Dianionic Complexes with Hexacoordinate Silicon(IV) or Germanium(IV) and
 Three Bidentate Ligands of the Hydroximato(2-) Type: Syntheses and
 Structural Characterization in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3901
_journal_page_last               3908
_journal_paper_doi               10.1021/ic0255757
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
'C21 H15 N3 O6 Si(2-); C2 H10 N2(2+); 2 * CH3OH'
_chemical_formula_sum            'C25 H33 N5 O8 Si'
_chemical_formula_weight         559.65
_chemical_melting_point          423
_chemical_name_common
'Ethane-1,2-diammonium mer-Tris[benzohydroximato(2-)]silicate-Dimethanol'
_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                99.348(16)
_cell_angle_beta                 93.218(18)
_cell_angle_gamma                98.806(18)
_cell_formula_units_Z            2
_cell_length_a                   8.6410(15)
_cell_length_b                   11.3339(15)
_cell_length_c                   14.2957(19)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    173(2)
_cell_volume                     1360.5(4)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    Bruker-Shelxtl
_computing_publication_material  Bruker-Shextl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Phi-Scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8913
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             592
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0419
_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)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3711
_reflns_number_total             5126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255757_s2_5.cif
_cod_data_source_block           mer-9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        1360.5(3)
_cod_database_code               4318289
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 2.72828(6) 0.58984(4) 0.31309(4) 0.01896(13) Uani 1 d . . .
O1 O 2.90194(14) 0.54918(10) 0.36030(9) 0.0215(3) Uani 1 d . . .
O2 O 2.77295(14) 0.72435(10) 0.39987(10) 0.0226(3) Uani 1 d . . .
O3 O 2.60205(14) 0.52740(10) 0.39360(9) 0.0210(3) Uani 1 d . . .
O4 O 2.68971(15) 0.44238(10) 0.24175(10) 0.0223(3) Uani 1 d . . .
O5 O 2.56512(14) 0.64080(11) 0.26123(10) 0.0225(3) Uani 1 d . . .
O6 O 2.83484(14) 0.65009(10) 0.22335(9) 0.0210(3) Uani 1 d . . .
N1 N 2.98193(18) 0.63673(13) 0.43828(12) 0.0221(3) Uani 1 d . . .
N2 N 2.55448(17) 0.39869(12) 0.36717(12) 0.0215(3) Uani 1 d . . .
N3 N 2.59676(18) 0.69230(13) 0.17873(12) 0.0234(3) Uani 1 d . . .
C1 C 2.9023(2) 0.72494(15) 0.45432(14) 0.0201(4) Uani 1 d . . .
C2 C 2.6059(2) 0.36448(15) 0.28619(13) 0.0200(4) Uani 1 d . . .
C3 C 2.7435(2) 0.69356(14) 0.16388(14) 0.0202(4) Uani 1 d . . .
C4 C 2.9501(2) 0.82513(15) 0.53502(14) 0.0225(4) Uani 1 d . . .
C5 C 3.0812(2) 0.82705(17) 0.59758(16) 0.0310(5) Uani 1 d . . .
H5 H 3.1400 0.7624 0.5887 0.037 Uiso 1 calc R . .
C6 C 3.1254(3) 0.92231(19) 0.67198(18) 0.0402(6) Uani 1 d . . .
H6 H 3.2160 0.9239 0.7133 0.048 Uiso 1 calc R . .
C7 C 3.0386(3) 1.01592(18) 0.68692(17) 0.0366(5) Uani 1 d . . .
H7 H 3.0692 1.0810 0.7387 0.044 Uiso 1 calc R . .
C8 C 2.9078(2) 1.01443(16) 0.62667(16) 0.0300(5) Uani 1 d . . .
H8 H 2.8481 1.0784 0.6370 0.036 Uiso 1 calc R . .
C9 C 2.8634(2) 0.91935(16) 0.55090(15) 0.0255(4) Uani 1 d . . .
H9 H 2.7731 0.9186 0.5096 0.031 Uiso 1 calc R . .
C10 C 2.5708(2) 0.23522(15) 0.24040(14) 0.0221(4) Uani 1 d . . .
C11 C 2.4718(2) 0.15093(16) 0.28113(15) 0.0268(4) Uani 1 d . . .
H11 H 2.4258 0.1768 0.3381 0.032 Uiso 1 calc R . .
C12 C 2.4410(2) 0.03019(17) 0.23842(16) 0.0310(5) Uani 1 d . . .
H12 H 2.3741 -0.0265 0.2664 0.037 Uiso 1 calc R . .
C13 C 2.5064(2) -0.00835(16) 0.15575(16) 0.0312(5) Uani 1 d . . .
H13 H 2.4854 -0.0915 0.1270 0.037 Uiso 1 calc R . .
C14 C 2.6032(2) 0.07422(17) 0.11441(16) 0.0303(4) Uani 1 d . . .
H14 H 2.6480 0.0478 0.0571 0.036 Uiso 1 calc R . .
C15 C 2.6346(2) 0.19588(16) 0.15682(14) 0.0252(4) Uani 1 d . . .
H15 H 2.7005 0.2523 0.1280 0.030 Uiso 1 calc R . .
C16 C 2.8119(2) 0.74506(15) 0.08470(14) 0.0223(4) Uani 1 d . . .
C17 C 2.9744(2) 0.76609(17) 0.08208(16) 0.0285(4) Uani 1 d . . .
H17 H 3.0396 0.7467 0.1312 0.034 Uiso 1 calc R . .
C18 C 3.0418(3) 0.8149(2) 0.00861(18) 0.0371(5) Uani 1 d . . .
H18 H 3.1529 0.8288 0.0077 0.045 Uiso 1 calc R . .
C19 C 2.9486(3) 0.8438(2) -0.06386(18) 0.0371(5) Uani 1 d . . .
H19 H 2.9952 0.8774 -0.1143 0.044 Uiso 1 calc R . .
C20 C 2.7868(3) 0.82309(18) -0.06171(17) 0.0340(5) Uani 1 d . . .
H20 H 2.7221 0.8427 -0.1110 0.041 Uiso 1 calc R . .
C21 C 2.7187(2) 0.77409(16) 0.01163(15) 0.0280(4) Uani 1 d . . .
H21 H 2.6075 0.7601 0.0123 0.034 Uiso 1 calc R . .
N4 N 2.2712(2) 0.51786(14) 0.43655(13) 0.0247(3) Uani 1 d . . .
H4A H 2.365(3) 0.551(2) 0.4236(19) 0.037 Uiso 1 d . . .
H4B H 2.286(3) 0.485(2) 0.493(2) 0.037 Uiso 1 d . . .
H4C H 2.212(3) 0.574(2) 0.4507(19) 0.037 Uiso 1 d . . .
C22 C 2.1953(2) 0.42265(15) 0.35560(15) 0.0254(4) Uani 1 d . . .
H22A H 2.0811 0.4047 0.3625 0.030 Uiso 1 calc R . .
H22B H 2.2392 0.3473 0.3575 0.030 Uiso 1 calc R . .
C23 C 2.2205(2) 0.46208(16) 0.26077(15) 0.0265(4) Uani 1 d . . .
H23A H 2.3344 0.4746 0.2524 0.032 Uiso 1 calc R . .
H23B H 2.1683 0.3964 0.2093 0.032 Uiso 1 calc R . .
N5 N 2.1584(2) 0.57592(14) 0.25136(14) 0.0247(3) Uani 1 d . . .
H5A H 2.213(3) 0.644(2) 0.2954(19) 0.037 Uiso 1 d . . .
H5B H 2.184(3) 0.604(2) 0.194(2) 0.037 Uiso 1 d . . .
H5C H 2.061(3) 0.571(2) 0.2614(19) 0.037 Uiso 1 d . . .
O7 O 2.37085(17) 0.75939(13) 0.36065(12) 0.0346(4) Uani 1 d . . .
H7A H 2.446(4) 0.736(2) 0.330(2) 0.052 Uiso 1 d . . .
C24 C 2.4293(3) 0.8366(2) 0.44644(18) 0.0440(6) Uani 1 d . . .
H24A H 2.5003 0.9068 0.4330 0.066 Uiso 1 calc R . .
H24B H 2.4867 0.7927 0.4866 0.066 Uiso 1 calc R . .
H24C H 2.3417 0.8642 0.4796 0.066 Uiso 1 calc R . .
O8 O 2.29541(17) 0.65258(13) 0.09409(11) 0.0310(3) Uani 1 d . . .
H8A H 2.388(4) 0.672(2) 0.115(2) 0.047 Uiso 1 d . . .
C25 C 2.2824(3) 0.5585(2) 0.0145(2) 0.0505(7) Uani 1 d . . .
H25A H 2.3493 0.5854 -0.0336 0.076 Uiso 1 calc R . .
H25B H 2.1729 0.5378 -0.0123 0.076 Uiso 1 calc R . .
H25C H 2.3160 0.4869 0.0345 0.076 Uiso 1 calc R . .
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'
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
_geom_angle_publ_flag
O1 Si O5 174.76(6) . . y
O1 Si O2 86.39(6) . . y
O5 Si O2 91.94(6) . . y
O1 Si O4 87.31(6) . . y
O5 Si O4 94.92(7) . . y
O2 Si O4 170.63(7) . . y
O1 Si O3 96.19(6) . . y
O5 Si O3 88.69(6) . . y
O2 Si O3 87.60(6) . . y
O4 Si O3 86.19(6) . . y
O1 Si O6 89.79(6) . . y
O5 Si O6 85.42(6) . . y
O2 Si O6 95.54(6) . . y
O4 Si O6 91.37(6) . . y
O3 Si O6 173.41(7) . . y
N1 O1 Si 113.49(10) . . ?
C1 O2 Si 111.34(11) . . ?
N2 O3 Si 112.75(10) . . ?
C2 O4 Si 110.76(12) . . ?
N3 O5 Si 114.06(10) . . ?
C3 O6 Si 112.23(11) . . ?
C1 N1 O1 108.45(14) . . ?
C2 N2 O3 108.32(14) . . ?
C3 N3 O5 109.08(15) . . ?
N1 C1 O2 120.28(16) . . ?
N1 C1 C4 120.97(16) . . ?
O2 C1 C4 118.72(16) . . ?
N2 C2 O4 121.47(15) . . ?
N2 C2 C10 119.99(16) . . ?
O4 C2 C10 118.53(17) . . ?
N3 C3 O6 119.06(18) . . ?
N3 C3 C16 121.49(17) . . ?
O6 C3 C16 119.42(16) . . ?
C9 C4 C5 118.79(18) . . ?
C9 C4 C1 120.14(17) . . ?
C5 C4 C1 121.06(18) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.94(19) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.97(19) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.57(19) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 118.95(16) . . ?
C15 C10 C2 120.50(16) . . ?
C11 C10 C2 120.55(18) . . ?
C12 C11 C10 120.13(19) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.49(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.89(18) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.51(17) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C21 118.69(19) . . ?
C17 C16 C3 119.38(18) . . ?
C21 C16 C3 121.93(17) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 120.52(19) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C22 N4 H4A 110.8(16) . . ?
C22 N4 H4B 111.7(14) . . ?
H4A N4 H4B 107(2) . . ?
C22 N4 H4C 111.1(16) . . ?
H4A N4 H4C 111(2) . . ?
H4B N4 H4C 106(2) . . ?
N4 C22 C23 111.73(15) . . ?
N4 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 C22 113.23(16) . . ?
N5 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
N5 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 N5 H5A 112.1(15) . . ?
C23 N5 H5B 112.2(15) . . ?
H5A N5 H5B 98(2) . . ?
C23 N5 H5C 112.4(16) . . ?
H5A N5 H5C 107(2) . . ?
H5B N5 H5C 114(2) . . ?
C24 O7 H7A 110.7(19) . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O8 H8A 109(2) . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si O1 1.7660(14) . y
Si O5 1.7726(14) . y
Si O2 1.7788(13) . y
Si O4 1.7838(13) . y
Si O3 1.7846(14) . y
Si O6 1.7845(14) . y
O1 N1 1.4315(19) . ?
O2 C1 1.324(2) . ?
O3 N2 1.4352(17) . ?
O4 C2 1.321(2) . ?
O5 N3 1.420(2) . ?
O6 C3 1.329(2) . ?
N1 C1 1.296(2) . ?
N2 C2 1.285(2) . ?
N3 C3 1.296(2) . ?
C1 C4 1.473(3) . ?
C2 C10 1.482(2) . ?
C3 C16 1.468(3) . ?
C4 C9 1.392(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.381(3) . ?
C10 C11 1.404(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N4 C22 1.492(3) . ?
N4 H4A 0.88(3) . ?
N4 H4B 0.95(3) . ?
N4 H4C 0.88(3) . ?
C22 C23 1.512(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.493(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N5 H5A 0.96(2) . ?
N5 H5B 0.96(3) . ?
N5 H5C 0.86(3) . ?
O7 C24 1.404(3) . ?
O7 H7A 0.86(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O8 C25 1.414(3) . ?
O8 H8A 0.82(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Si O1 N1 72.3(8) . . . . ?
O2 Si O1 N1 0.72(11) . . . . ?
O4 Si O1 N1 -172.34(11) . . . . ?
O3 Si O1 N1 -86.47(11) . . . . ?
O6 Si O1 N1 96.29(11) . . . . ?
O1 Si O2 C1 -1.71(12) . . . . ?
O5 Si O2 C1 -176.74(12) . . . . ?
O4 Si O2 C1 46.2(4) . . . . ?
O3 Si O2 C1 94.65(12) . . . . ?
O6 Si O2 C1 -91.16(12) . . . . ?
O1 Si O3 N2 -80.30(11) . . . . ?
O5 Si O3 N2 101.59(11) . . . . ?
O2 Si O3 N2 -166.41(11) . . . . ?
O4 Si O3 N2 6.57(11) . . . . ?
O6 Si O3 N2 75.0(5) . . . . ?
O1 Si O4 C2 90.51(12) . . . . ?
O5 Si O4 C2 -94.24(12) . . . . ?
O2 Si O4 C2 42.7(4) . . . . ?
O3 Si O4 C2 -5.88(12) . . . . ?
O6 Si O4 C2 -179.76(12) . . . . ?
O1 Si O5 N3 27.4(8) . . . . ?
O2 Si O5 N3 98.74(11) . . . . ?
O4 Si O5 N3 -87.65(11) . . . . ?
O3 Si O5 N3 -173.71(10) . . . . ?
O6 Si O5 N3 3.33(10) . . . . ?
O1 Si O6 C3 178.85(11) . . . . ?
O5 Si O6 C3 -3.28(11) . . . . ?
O2 Si O6 C3 -94.79(12) . . . . ?
O4 Si O6 C3 91.54(12) . . . . ?
O3 Si O6 C3 23.4(6) . . . . ?
Si O1 N1 C1 0.45(17) . . . . ?
Si O3 N2 C2 -5.75(17) . . . . ?
Si O5 N3 C3 -2.65(16) . . . . ?
O1 N1 C1 O2 -2.0(2) . . . . ?
O1 N1 C1 C4 175.79(15) . . . . ?
Si O2 C1 N1 2.6(2) . . . . ?
Si O2 C1 C4 -175.22(13) . . . . ?
O3 N2 C2 O4 1.0(2) . . . . ?
O3 N2 C2 C10 -178.66(14) . . . . ?
Si O4 C2 N2 4.2(2) . . . . ?
Si O4 C2 C10 -176.18(12) . . . . ?
O5 N3 C3 O6 -0.1(2) . . . . ?
O5 N3 C3 C16 -178.24(14) . . . . ?
Si O6 C3 N3 2.68(19) . . . . ?
Si O6 C3 C16 -179.10(12) . . . . ?
N1 C1 C4 C9 179.75(17) . . . . ?
O2 C1 C4 C9 -2.4(3) . . . . ?
N1 C1 C4 C5 -1.0(3) . . . . ?
O2 C1 C4 C5 176.77(17) . . . . ?
C9 C4 C5 C6 -1.6(3) . . . . ?
C1 C4 C5 C6 179.1(2) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C5 C4 C9 C8 1.0(3) . . . . ?
C1 C4 C9 C8 -179.81(18) . . . . ?
N2 C2 C10 C15 -175.36(18) . . . . ?
O4 C2 C10 C15 5.0(3) . . . . ?
N2 C2 C10 C11 4.8(3) . . . . ?
O4 C2 C10 C11 -174.85(17) . . . . ?
C15 C10 C11 C12 0.9(3) . . . . ?
C2 C10 C11 C12 -179.30(18) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C2 C10 C15 C14 179.22(18) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
N3 C3 C16 C17 167.56(17) . . . . ?
O6 C3 C16 C17 -10.6(2) . . . . ?
N3 C3 C16 C21 -12.3(3) . . . . ?
O6 C3 C16 C21 169.56(16) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C3 C16 C17 C18 -179.74(18) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C3 C16 C21 C20 179.65(17) . . . . ?
N4 C22 C23 N5 -58.7(2) . . . . ?
