#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:14:39 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108898.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_2108898
loop_
_publ_author_name
'Kleemiss, Florian'
'Puylaert, Pim'
'Duvinage, Daniel'
'Fugel, Malte'
'Sugimoto, Kunihisa'
'Beckmann, Jens'
'Grabowsky, Simon'
_publ_section_title
;
 Ibuprofen and sila-ibuprofen: polarization effects in the crystal and
 enzyme environments
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              892
_journal_page_last               905
_journal_paper_doi               10.1107/S2052520621009379
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H17 O2 Si, C8 H12 N'
_chemical_formula_sum            'C20 H29 N O2 Si'
_chemical_formula_weight         343.544
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.04.27 svn.r7e0b91c7 for OlexSys, GUI svn.r6014)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8160(14)
_cell_length_b                   12.721(3)
_cell_length_c                   23.613(5)
_cell_measurement_reflns_used    16341
_cell_measurement_temperature    25
_cell_measurement_theta_max      12.865
_cell_measurement_theta_min      0.43
_cell_volume                     2047.4(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      25
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type
'SPring8 beamline BL02B1 fitted with a curved image plate'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       fs_process
_diffrn_orient_matrix_UB_11      -0.081752
_diffrn_orient_matrix_UB_12      0.027734
_diffrn_orient_matrix_UB_13      0.031661
_diffrn_orient_matrix_UB_21      0.104075
_diffrn_orient_matrix_UB_22      -0.020522
_diffrn_orient_matrix_UB_23      0.027544
_diffrn_orient_matrix_UB_31      0.062589
_diffrn_orient_matrix_UB_32      0.070351
_diffrn_orient_matrix_UB_33      -0.004446
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3567
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17267
_diffrn_reflns_point_group_measured_fraction_full 0.9911
_diffrn_reflns_point_group_measured_fraction_max 0.9893
_diffrn_reflns_theta_full        12.3580
_diffrn_reflns_theta_max         12.91
_diffrn_reflns_theta_min         0.87
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.035
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_F_000             743.771
_refine_diff_density_max         0.3377
_refine_diff_density_min         -0.2038
_refine_diff_density_rms         0.0623
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.5(17)
_refine_ls_d_res_high            0.7986
_refine_ls_d_res_low             11.8065
_refine_ls_goodness_of_fit_ref   1.0695
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0695
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0739P)²+1.1599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2065
_reflns_Friedel_coverage         0.977
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                2694
_reflns_number_total             4173
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            px5037sup1.cif
_cod_data_source_block           silaamin
_cod_original_cell_volume        2047.4(7)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2108898
_olex2_refinement_description
;
1. Others
 Sof(Si01)=Sof(H01)=Sof(C1a)=Sof(H1aa)=Sof(H1ab)=Sof(H1ac)=Sof(H00f)=Sof(H00g)=
 Sof(Ca)=Sof(Haa)=Sof(Hab)=Sof(Hac)=1-FVAR(1)
 Sof(Si)=Sof(H)=Sof(C)=Sof(Ha)=Sof(Hb)=Sof(Hc)=Sof(C1)=Sof(H1a)=Sof(H1b)=
 Sof(H1c)=Sof(H00d)=Sof(H00e)=FVAR(1)
 Uiso(H00f)=Uiso(H00g)=Uiso(H00d)=Uiso(H00e)=FVAR(2)
 Uiso(H01)=Uiso(H)=Uiso(H1a)=Uiso(H1b)=Uiso(H1c)=Uiso(H1aa)=Uiso(H1ab)=
 Uiso(H1ac)=FVAR(3)
 Uiso(Haa)=Uiso(Hab)=Uiso(Hac)=FVAR(4)
2.a Ternary CH refined with riding coordinates:
 Si01(H01), Si(H), C006(H006), C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00f,H00g), C00E(H00d,H00e)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00o), C00I(H00p), C00J(H00q), C00A(H00r), C00D(H00s), C00K(H00K),
 C00H(H00H), C00F(H00i), C00B(H00j)
2.d Fitted hexagon refined as free rotating group:
 C00L(C00I,C00J,C00A,C007,C00D), C00G(C00K,C00H,C009,C00F,C00B)
2.e Idealised Me refined as rotating group:
 C(Ha,Hb,Hc), C1(H1a,H1b,H1c), C1a(H1aa,H1ab,H1ac), C00C(H00a,H00b,H00c),
 C00M(H00t,H00u,H00v), Ca(Haa,Hab,Hac)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
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_refinement_flags_posn
_atom_site_disorder_group
Si01 Si -0.1625(7) 0.6643(5) 0.5963(4) 0.083(2) Uani 0.521(11) . 2
H01 H -0.2669(7) 0.5686(5) 0.5746(4) 0.24(4) Uiso 0.521(11) R 2
O002 O 0.3932(4) 0.2315(2) 0.56470(9) 0.0688(8) Uani 1.000000 . .
O003 O 0.6830(5) 0.2489(3) 0.60534(11) 0.0845(10) Uani 1.000000 . .
C004 C 0.5049(7) 0.2416(3) 0.60721(13) 0.0629(10) Uani 1.000000 . .
N005 N 0.5030(7) 0.3044(3) 0.46178(13) 0.0629(9) Uani 1.000000 . .
H00l H 0.629(8) 0.283(4) 0.449(2) 0.075(16) Uiso 1.000000 . .
H00m H 0.478(7) 0.267(4) 0.502(3) 0.065(14) Uiso 1.000000 . .
H00n H 0.404(9) 0.280(5) 0.441(3) 0.10(2) Uiso 1.000000 . .
C006 C 0.3957(8) 0.2430(4) 0.66482(14) 0.0790(13) Uani 1.000000 . .
C008 C 0.5205(9) 0.4193(4) 0.46874(17) 0.0858(16) Uani 1.000000 . .
C00C C 0.5294(9) 0.2251(5) 0.71476(15) 0.0911(17) Uani 1.000000 . .
H00a H 0.579(5) 0.1462(11) 0.7146(11) 0.21(4) Uiso 1.000000 GR .
H00b H 0.651(3) 0.276(3) 0.7120(10) 0.21(4) Uiso 1.000000 GR .
H00c H 0.452(2) 0.240(3) 0.75276(17) 0.116(18) Uiso 1.000000 GR .
C00E C -0.0578(9) 0.6338(5) 0.6716(3) 0.1090(19) Uani 1.000000 . .
H00f H 0.0340(9) 0.6990(5) 0.6859(3) 0.113(15) Uiso 0.521(11) R 2
H00g H -0.1783(9) 0.6245(5) 0.7017(3) 0.113(15) Uiso 0.521(11) R 2
H00d H -0.1950(9) 0.6164(5) 0.6936(3) 0.113(15) Uiso 0.479(11) R 1
H00e H 0.0219(9) 0.6909(5) 0.6974(3) 0.113(15) Uiso 0.479(11) R 1
C00G C 0.0640(5) 0.5325(2) 0.66934(12) 0.0829(14) Uani 1.000000 . .
C00K C -0.0309(3) 0.4363(3) 0.66390(13) 0.0833(14) Uani 1.000000 G .
C00H C 0.0775(4) 0.3438(2) 0.66290(11) 0.0760(13) Uani 1.000000 G .
C009 C 0.2807(4) 0.3474(2) 0.66734(11) 0.0716(13) Uani 1.000000 G .
C00F C 0.3756(3) 0.4436(3) 0.67279(12) 0.0791(13) Uani 1.000000 G .
C00B C 0.2672(5) 0.5362(2) 0.67379(11) 0.0799(14) Uani 1.000000 G .
C00L C 0.8139(8) 0.5554(3) 0.3528(2) 0.157(4) Uani 1.000000 . .
C00I C 0.6799(9) 0.5564(3) 0.30840(15) 0.167(4) Uani 1.000000 G .
C00J C 0.4937(8) 0.5141(3) 0.31591(12) 0.129(3) Uani 1.000000 G .
C00A C 0.4415(7) 0.4707(3) 0.36780(14) 0.110(2) Uani 1.000000 G .
C007 C 0.5754(7) 0.4698(3) 0.41219(10) 0.101(2) Uani 1.000000 G .
C00D C 0.7616(7) 0.5121(3) 0.40468(16) 0.130(3) Uani 1.000000 G .
C00M C 0.3297(11) 0.4619(4) 0.4938(2) 0.112(2) Uani 1.000000 . .
H00t H 0.341(2) 0.5445(6) 0.4986(15) 0.112(19) Uiso 1.000000 GR .
H00u H 0.2115(13) 0.444(3) 0.4664(8) 0.14(3) Uiso 1.000000 GR .
H00v H 0.305(3) 0.427(2) 0.5339(7) 0.12(2) Uiso 1.000000 GR .
C C -0.265(3) 0.5898(11) 0.5654(6) 0.115(6) Uani 0.479(11) . 1
Ha H -0.184(13) 0.519(5) 0.564(8) 0.4(2) Uiso 0.479(11) GR 1
Hb H -0.400(14) 0.577(12) 0.586(5) 0.21(11) Uiso 0.479(11) GR 1
Hc H -0.29(3) 0.616(7) 0.524(3) 0.36(19) Uiso 0.479(11) GR 1
Ca C -0.3372(18) 0.7707(8) 0.6029(6) 0.114(5) Uani 0.521(11) . 2
Haa H -0.451(7) 0.748(3) 0.631(3) 0.15(3) Uiso 0.521(11) GR 2
Hab H -0.266(3) 0.838(2) 0.619(4) 0.15(3) Uiso 0.521(11) GR 2
Hac H -0.397(10) 0.788(5) 0.5626(9) 0.15(3) Uiso 0.521(11) GR 2
Si Si -0.1174(14) 0.6950(7) 0.6054(4) 0.111(3) Uani 0.479(11) . 1
H H -0.2437(14) 0.7897(7) 0.6157(4) 0.24(4) Uiso 0.479(11) R 1
C1 C 0.088(4) 0.7310(15) 0.5687(9) 0.133(9) Uani 0.479(11) . 1
H1a H 0.179(14) 0.665(4) 0.563(7) 0.24(4) Uiso 0.479(11) GR 1
H1b H 0.046(4) 0.761(14) 0.529(3) 0.24(4) Uiso 0.479(11) GR 1
H1c H 0.164(16) 0.790(11) 0.592(4) 0.24(4) Uiso 0.479(11) GR 1
C1a C 0.038(2) 0.7016(16) 0.5443(7) 0.106(5) Uani 0.521(11) . 2
H1aa H 0.074(17) 0.782(3) 0.549(5) 0.24(4) Uiso 0.521(11) GR 2
H1ab H 0.164(9) 0.655(9) 0.552(5) 0.24(4) Uiso 0.521(11) GR 2
H1ac H -0.012(9) 0.689(12) 0.5024(8) 0.24(4) Uiso 0.521(11) GR 2
H00s H 0.8660(7) 0.5113(3) 0.43926(16) 0.17(3) Uiso 1.000000 R .
H00o H 0.9589(8) 0.5884(3) 0.3469(2) 0.22(4) Uiso 1.000000 R .
H00p H 0.7206(9) 0.5902(3) 0.26796(15) 0.17(3) Uiso 1.000000 R .
H00q H 0.3894(8) 0.5148(3) 0.28132(12) 0.21(4) Uiso 1.000000 R .
H00r H 0.2964(7) 0.4377(3) 0.37365(14) 0.18(4) Uiso 1.000000 R .
H00j H 0.3411(5) 0.6111(2) 0.67803(11) 0.083(14) Uiso 1.000000 R .
H00i H 0.5339(3) 0.4465(3) 0.67625(12) 0.15(2) Uiso 1.000000 R .
H00H H 0.0036(4) 0.2688(2) 0.65865(11) 0.093(15) Uiso 1.000000 R .
H00K H -0.1892(3) 0.4334(3) 0.66044(13) 0.12(2) Uiso 1.000000 R .
H006 H 0.2879(8) 0.1787(4) 0.66425(14) 0.106(18) Uiso 1.000000 R .
H008 H 0.6394(9) 0.4350(4) 0.49900(17) 0.099(17) Uiso 1.000000 R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C -0.00150 0.00030 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Si 0.00680 0.01670 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O -0.00270 0.00130 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N -0.00240 0.00070 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
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
C00E Si01 H01 108.9(3) . . ?
Ca Si01 H01 108.9(5) . . ?
Ca Si01 C00E 108.1(6) . . ?
C1a Si01 H01 108.9(5) . . ?
C1a Si01 C00E 112.0(6) . . ?
C1a Si01 Ca 110.0(8) . . ?
O003 C004 O002 125.3(3) . . ?
C006 C004 O002 114.1(4) . . ?
C006 C004 O003 120.6(3) . . ?
H00m N005 H00l 107(4) . . ?
H00n N005 H00l 114(5) . . ?
H00n N005 H00m 103(5) . . ?
C008 N005 H00l 105(3) . . ?
C008 N005 H00m 111(3) . . ?
C008 N005 H00n 118(4) . . ?
C00C C006 C004 113.2(4) . . ?
C009 C006 C004 106.7(3) . . ?
C009 C006 C00C 114.0(4) . . ?
H006 C006 C004 107.5(3) . . ?
H006 C006 C00C 107.5(3) . . ?
H006 C006 C009 107.5(2) . . ?
C007 C008 N005 109.8(3) . . ?
C00M C008 N005 109.0(5) . . ?
C00M C008 C007 113.5(4) . . ?
H008 C008 N005 108.1(3) . . ?
H008 C008 C007 108.1(3) . . ?
H008 C008 C00M 108.1(3) . . ?
H00a C00C C006 109.5 . . ?
H00b C00C C006 109.5 . . ?
H00b C00C H00a 109.5 . . ?
H00c C00C C006 109.5 . . ?
H00c C00C H00a 109.5 . . ?
H00c C00C H00b 109.5 . . ?
H00f C00E Si01 109.8(3) . . ?
H00g C00E Si01 109.8(2) . . ?
H00g C00E H00f 108.2 . . ?
H00d C00E Si01 99.2(2) . . ?
H00d C00E H00f 119.9 . . ?
H00d C00E H00g 12.9 . . ?
H00e C00E Si01 123.8(3) . . ?
H00e C00E H00f 15.9 . . ?
H00e C00E H00g 94.8 . . ?
H00e C00E H00d 107.3 . . ?
C00G C00E Si01 109.4(4) . . ?
C00G C00E H00f 109.8(3) . . ?
C00G C00E H00g 109.8(3) . . ?
C00G C00E H00d 108.0(3) . . ?
C00G C00E H00e 108.0(3) . . ?
Si C00E Si01 15.9(3) . . ?
Si C00E H00f 93.9(3) . . ?
Si C00E H00g 116.4(4) . . ?
Si C00E H00d 108.0(4) . . ?
Si C00E H00e 108.0(3) . . ?
Si C00E C00G 117.2(5) . . ?
C00K C00G C00E 119.4 . . ?
C00B C00G C00E 120.6 . . ?
C00B C00G C00K 120.0 . . ?
C00H C00K C00G 120.0 . . ?
H00K C00K C00G 120.00(10) . . ?
H00K C00K C00H 120.00(10) . . ?
C009 C00H C00K 120.0 . . ?
H00H C00H C00K 120.00(10) . . ?
H00H C00H C009 120.00(10) . . ?
C00H C009 C006 118.3(3) . . ?
C00F C009 C006 121.7(3) . . ?
C00F C009 C00H 120.0 . . ?
C00B C00F C009 120.0 . . ?
H00i C00F C009 120.00(10) . . ?
H00i C00F C00B 120.00(10) . . ?
C00F C00B C00G 120.0 . . ?
H00j C00B C00G 120.00(10) . . ?
H00j C00B C00F 120.00(10) . . ?
C00D C00L C00I 120.0 . . ?
H00o C00L C00I 120.0 . . ?
H00o C00L C00D 120.0 . . ?
C00J C00I C00L 120.0 . . ?
H00p C00I C00L 120.00(14) . . ?
H00p C00I C00J 120.00(14) . . ?
C00A C00J C00I 120.0 . . ?
H00q C00J C00I 120.00(14) . . ?
H00q C00J C00A 120.00(14) . . ?
C007 C00A C00J 120.0 . . ?
H00r C00A C00J 120.00(14) . . ?
H00r C00A C007 120.00(14) . . ?
C00A C007 C008 120.1(4) . . ?
C00D C007 C008 119.9(4) . . ?
C00D C007 C00A 120.0 . . ?
C007 C00D C00L 120.0 . . ?
H00s C00D C00L 120.00(14) . . ?
H00s C00D C007 120.00(14) . . ?
H00t C00M C008 109.5 . . ?
H00u C00M C008 109.5 . . ?
H00u C00M H00t 109.5 . . ?
H00v C00M C008 109.5 . . ?
H00v C00M H00t 109.5 . . ?
H00v C00M H00u 109.5 . . ?
Hb C Ha 109.5 . . ?
Hc C Ha 109.5 . . ?
Hc C Hb 109.5 . . ?
Si C Ha 109.5 . . ?
Si C Hb 109.5 . . ?
Si C Hc 109.5 . . ?
Haa Ca Si01 109.5 . . ?
Hab Ca Si01 109.5 . . ?
Hab Ca Haa 109.5 . . ?
Hac Ca Si01 109.5 . . ?
Hac Ca Haa 109.5 . . ?
Hac Ca Hab 109.5 . . ?
C Si C00E 104.2(7) . . ?
H Si C00E 109.7(3) . . ?
H Si C 109.7(6) . . ?
C1 Si C00E 112.0(10) . . ?
C1 Si C 111.5(10) . . ?
C1 Si H 109.7(8) . . ?
H1a C1 Si 109.5 . . ?
H1b C1 Si 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 Si 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H1aa C1a Si01 109.5 . . ?
H1ab C1a Si01 109.5 . . ?
H1ab C1a H1aa 109.5 . . ?
H1ac C1a Si01 109.5 . . ?
H1ac C1a H1aa 109.5 . . ?
H1ac C1a H1ab 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
Si01 H01 1.5000 . ?
Si01 C00E 1.955(10) . ?
Si01 Ca 1.810(11) . ?
Si01 C1a 1.900(18) . ?
O002 C004 1.266(5) . ?
O003 C004 1.219(5) . ?
C004 C006 1.551(5) . ?
N005 H00l 0.95(6) . ?
N005 H00m 1.09(6) . ?
N005 H00n 0.89(6) . ?
N005 C008 1.475(6) . ?
C006 C00C 1.508(6) . ?
C006 C009 1.543(6) . ?
C006 H006 1.0990 . ?
C008 C007 1.528(5) . ?
C008 C00M 1.528(8) . ?
C008 H008 1.0990 . ?
C00C H00a 1.0590 . ?
C00C H00b 1.0590 . ?
C00C H00c 1.0590 . ?
C00E H00f 1.0920 . ?
C00E H00g 1.0920 . ?
C00E H00d 1.0920 . ?
C00E H00e 1.0920 . ?
C00E C00G 1.534(7) . ?
C00E Si 1.794(13) . ?
C00G C00K 1.3900 . ?
C00G C00B 1.3900 . ?
C00K C00H 1.3900 . ?
C00K H00K 1.0830 . ?
C00H C009 1.3900 . ?
C00H H00H 1.0830 . ?
C009 C00F 1.3900 . ?
C00F C00B 1.3900 . ?
C00F H00i 1.0830 . ?
C00B H00j 1.0830 . ?
C00L C00I 1.3900 . ?
C00L C00D 1.3900 . ?
C00L H00o 1.0830 . ?
C00I C00J 1.3900 . ?
C00I H00p 1.0830 . ?
C00J C00A 1.3900 . ?
C00J H00q 1.0830 . ?
C00A C007 1.3900 . ?
C00A H00r 1.0830 . ?
C007 C00D 1.3900 . ?
C00D H00s 1.0830 . ?
C00M H00t 1.0590 . ?
C00M H00u 1.0590 . ?
C00M H00v 1.0590 . ?
C Ha 1.0590 . ?
C Hb 1.0590 . ?
C Hc 1.0590 . ?
C Si 1.924(12) . ?
Ca Haa 1.0590 . ?
Ca Hab 1.0590 . ?
Ca Hac 1.0590 . ?
Si H 1.5000 . ?
Si C1 1.71(3) . ?
C1 H1a 1.0590 . ?
C1 H1b 1.0590 . ?
C1 H1c 1.0590 . ?
C1a H1aa 1.0590 . ?
C1a H1ab 1.0590 . ?
C1a H1ac 1.0590 . ?
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
Si01 C00E C00G C00K -72.8(4) . . . . ?
Si01 C00E C00G C00B 108.4(3) . . . . ?
O002 C004 C006 C00C 164.2(4) . . . . ?
O002 C004 C006 C009 -69.6(4) . . . . ?
O003 C004 C006 C00C -15.2(5) . . . . ?
O003 C004 C006 C009 110.9(5) . . . . ?
C004 C006 C009 C00H 109.1(3) . . . . ?
C004 C006 C009 C00F -69.7(3) . . . . ?
N005 C008 C007 C00A 68.5(5) . . . . ?
N005 C008 C007 C00D -109.7(4) . . . . ?
C006 C009 C00H C00K -178.77(15) . . . . ?
C006 C009 C00F C00B 178.73(16) . . . . ?
C008 C007 C00A C00J -178.2(2) . . . . ?
C008 C007 C00D C00L 178.2(2) . . . . ?
C00E C00G C00K C00H -178.7(3) . . . . ?
C00E C00G C00B C00F 178.7(3) . . . . ?
C00G C00K C00H C009 0.0(2) . . . . ?
C00G C00B C00F C009 0.0(2) . . . . ?
C00K C00H C009 C00F -0.0(2) . . . . ?
C00H C009 C00F C00B -0.0(2) . . . . ?
C00L C00I C00J C00A 0.0(3) . . . . ?
C00L C00D C007 C00A 0.0(3) . . . . ?
C00I C00J C00A C007 -0.0(3) . . . . ?
C00J C00A C007 C00D 0.0(3) . . . . ?

_cod_database_fobs_code 2108898
