#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102020.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_2102020
loop_
_publ_author_name
'O'Leary, Brian'
'Spalding, Trevor R.'
'Ferguson, George'
'Glidewell, Christopher'
_publ_section_title
;
 Oligosiloxanediols as building blocks for supramolecular chemistry:
 hydrogen-bonded adducts with amines form supramolecular structures in
 zero, one and two dimensions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              273
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768199013051
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '2(C36 H32 O4 Si3), 3(C5 H5 N)'
_chemical_formula_sum            'C87 H79 N3 O8 Si6'
_chemical_formula_weight         1463.07
_chemical_name_systematic
;
1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol--pyridine (2/3)
;
_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                91.999(11)
_cell_angle_beta                 94.851(13)
_cell_angle_gamma                109.063(7)
_cell_formula_units_Z            1
_cell_length_a                   10.7764(10)
_cell_length_b                   12.8122(12)
_cell_length_c                   15.1733(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      16.70
_cell_measurement_theta_min      9.65
_cell_volume                     1968.6(3)
_computing_cell_refinement
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8519
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .164
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .30
_refine_diff_density_max         .343
_refine_diff_density_min         -.286
_refine_ls_extinction_coef       .0040(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .0821
_refine_ls_R_factor_gt           .0434
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+0.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1178
_reflns_number_gt                5535
_reflns_number_total             8519
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cf0008.cif
_cod_data_source_block           sila2
_cod_database_code               2102020
_cod_database_fobs_code          2102020
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Si1 .02261(5) .19241(4) .07874(3) .03513(14) Uani d . 1 . . Si
Si2 .03287(5) .11951(4) .27774(3) .03263(13) Uani d . 1 . . Si
Si3 .11155(5) .33581(4) .39625(3) .03585(14) Uani d . 1 . . Si
O1 -.06094(13) .07789(12) .02119(9) .0493(4) Uani d . 1 . . O
O2 .04162(13) .17316(11) .18300(8) .0462(3) Uani d . 1 . . O
O3 .10524(13) .21363(11) .35638(8) .0432(3) Uani d . 1 . . O
O4 -.01376(13) .36932(13) .35921(10) .0483(4) Uani d . 1 . . O
C11 .18849(19) .24721(16) .03933(13) .0395(4) Uani d . 1 . . C
C12 .2081(2) .2297(2) -.04874(14) .0538(6) Uani d . 1 . . C
C13 .3291(3) .2757(2) -.07990(17) .0676(7) Uani d . 1 . . C
C14 .4339(3) .3402(2) -.0240(2) .0745(8) Uani d . 1 . . C
C15 .4199(2) .3593(2) .0630(2) .0726(8) Uani d . 1 . . C
C16 .2973(2) .31309(19) .09495(16) .0552(6) Uani d . 1 . . C
C21 -.06858(18) .29232(17) .06399(13) .0407(4) Uani d . 1 . . C
C22 -.0907(2) .3281(2) -.01984(15) .0575(6) Uani d . 1 . . C
C23 -.1562(3) .4040(2) -.0324(2) .0746(8) Uani d . 1 . . C
C24 -.2016(3) .4450(2) .0381(2) .0748(8) Uani d . 1 . . C
C25 -.1817(2) .4117(2) .1205(2) .0716(8) Uani d . 1 . . C
C26 -.1150(2) .3367(2) .13396(15) .0546(6) Uani d . 1 . . C
C31 .11714(18) .01450(15) .28134(12) .0368(4) Uani d . 1 . . C
C32 .1654(2) -.0222(2) .20868(15) .0583(6) Uani d . 1 . . C
C33 .2199(3) -.1059(2) .21429(19) .0725(8) Uani d . 1 . . C
C34 .2272(2) -.1551(2) .2920(2) .0681(7) Uani d . 1 . . C
C35 .1820(3) -.1203(2) .36493(18) .0669(7) Uani d . 1 . . C
C36 .1277(2) -.03702(19) .35971(15) .0539(6) Uani d . 1 . . C
C41 -.14281(18) .05439(15) .29744(13) .0376(4) Uani d . 1 . . C
C42 -.2404(2) .00355(19) .22878(15) .0527(6) Uani d . 1 . . C
C43 -.3691(2) -.0495(2) .24485(19) .0697(7) Uani d . 1 . . C
C44 -.4035(2) -.0540(2) .3303(2) .0742(8) Uani d . 1 . . C
C45 -.3098(2) -.0052(2) .39944(18) .0649(7) Uani d . 1 . . C
C46 -.1815(2) .04832(18) .38326(14) .0492(5) Uani d . 1 . . C
C51 .25739(19) .44002(16) .35667(13) .0405(4) Uani d . 1 . . C
C52 .2462(2) .5100(2) .29102(16) .0590(6) Uani d . 1 . . C
C53 .3555(3) .5823(2) .25863(18) .0747(8) Uani d . 1 . . C
C54 .4790(3) .5866(3) .29122(19) .0815(9) Uani d . 1 . . C
C55 .4935(3) .5208(3) .3563(2) .0897(10) Uani d . 1 . . C
C56 .3844(2) .4486(2) .38911(18) .0711(8) Uani d . 1 . . C
C61 .12489(18) .32885(15) .51849(12) .0374(4) Uani d . 1 . . C
C62 .0915(2) .40361(19) .57214(14) .0534(6) Uani d . 1 . . C
C63 .0987(3) .4004(2) .66322(15) .0625(7) Uani d . 1 . . C
C64 .1389(2) .3212(2) .70321(15) .0609(6) Uani d . 1 . . C
C65 .1735(2) .24595(19) .65260(15) .0560(6) Uani d . 1 . . C
C66 .1662(2) .24943(17) .56169(14) .0468(5) Uani d . 1 . . C
N71 -.2711(2) .28949(19) .39229(19) .0741(6) Uani d . 1 . . N
C72 -.3176(3) .2957(2) .4693(2) .0823(8) Uani d . 1 . . C
C73 -.4493(4) .2525(3) .4809(3) .1019(11) Uani d . 1 . . C
C74 -.5356(4) .2009(3) .4102(4) .1111(13) Uani d . 1 . . C
C75 -.4904(3) .1931(3) .3316(3) .1031(11) Uani d . 1 . . C
C76 -.3584(3) .2379(3) .3250(2) .0862(9) Uani d . 1 . . C
N81 -.3582(3) .0318(2) -.00099(19) .0942(9) Uani d P .50 . . N
C81 -.3582(3) .0318(2) -.00099(19) .0942(9) Uani d P .50 . . C
C82 -.4419(5) -.0687(3) -.0302(2) .1026(12) Uani d . 1 . . C
C83 -.5773(5) -.1005(3) -.0301(2) .1144(15) Uani d . 1 . . C
H1 -.0145 .0387 .0173 .074 Uiso calc PR .50 A 1 H
H2 -.1398 .0700 .0182 .074 Uiso calc PR .50 A 2 H
H4 -.0808 .3275 .3770 .072 Uiso calc R 1 . . H
H12 .1375 .1856 -.0876 .065 Uiso calc R 1 . . H
H13 .3394 .2628 -.1391 .081 Uiso calc R 1 . . H
H14 .5155 .3714 -.0452 .089 Uiso calc R 1 . . H
H15 .4918 .4031 .1010 .087 Uiso calc R 1 . . H
H16 .2883 .3265 .1543 .066 Uiso calc R 1 . . H
H22 -.0610 .3004 -.0683 .069 Uiso calc R 1 . . H
H23 -.1694 .4272 -.0888 .090 Uiso calc R 1 . . H
H24 -.2461 .4956 .0295 .090 Uiso calc R 1 . . H
H25 -.2130 .4393 .1683 .086 Uiso calc R 1 . . H
H26 -.1010 .3156 .1910 .066 Uiso calc R 1 . . H
H32 .1609 .0101 .1551 .070 Uiso calc R 1 . . H
H33 .2518 -.1289 .1647 .087 Uiso calc R 1 . . H
H34 .2629 -.2121 .2952 .082 Uiso calc R 1 . . H
H35 .1879 -.1529 .4182 .080 Uiso calc R 1 . . H
H36 .0971 -.0144 .4100 .065 Uiso calc R 1 . . H
H42 -.2182 .0054 .1708 .063 Uiso calc R 1 . . H
H43 -.4328 -.0824 .1979 .084 Uiso calc R 1 . . H
H44 -.4904 -.0901 .3410 .089 Uiso calc R 1 . . H
H45 -.3328 -.0083 .4572 .078 Uiso calc R 1 . . H
H46 -.1188 .0814 .4307 .059 Uiso calc R 1 . . H
H52 .1626 .5081 .2682 .071 Uiso calc R 1 . . H
H53 .3449 .6282 .2145 .090 Uiso calc R 1 . . H
H54 .5528 .6345 .2689 .098 Uiso calc R 1 . . H
H55 .5777 .5241 .3791 .108 Uiso calc R 1 . . H
H56 .3966 .4047 .4343 .085 Uiso calc R 1 . . H
H62 .0634 .4576 .5458 .064 Uiso calc R 1 . . H
H63 .0763 .4520 .6973 .075 Uiso calc R 1 . . H
H64 .1429 .3183 .7645 .073 Uiso calc R 1 . . H
H65 .2018 .1926 .6797 .067 Uiso calc R 1 . . H
H66 .1894 .1977 .5282 .056 Uiso calc R 1 . . H
H72 -.2584 .3309 .5180 .099 Uiso calc R 1 . . H
H73 -.4785 .2586 .5361 .122 Uiso calc R 1 . . H
H74 -.6253 .1713 .4162 .133 Uiso calc R 1 . . H
H75 -.5481 .1576 .2823 .124 Uiso calc R 1 . . H
H76 -.3281 .2319 .2701 .103 Uiso calc R 1 . . H
H81 -.2671 .0527 -.0016 .113 Uiso calc PR .50 . . H
H82 -.4064 -.1203 -.0520 .123 Uiso calc R 1 . . H
H83 -.6276 -.1719 -.0520 .137 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 1 2
-5 3 1
-4 4 -3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Si1 O1 . 111.66(8) no
O2 Si1 C11 . 108.06(8) no
O1 Si1 C11 . 108.93(8) no
O2 Si1 C21 . 108.90(8) no
O1 Si1 C21 . 108.41(8) no
C11 Si1 C21 . 110.89(9) no
O2 Si2 O3 . 110.39(8) no
O2 Si2 C31 . 110.36(8) no
O3 Si2 C31 . 107.60(8) no
O2 Si2 C41 . 109.77(8) no
O3 Si2 C41 . 108.93(8) no
C31 Si2 C41 . 109.76(8) no
O4 Si3 O3 . 112.66(8) no
O4 Si3 C61 . 112.55(8) no
O3 Si3 C61 . 105.34(8) no
O4 Si3 C51 . 105.53(9) no
O3 Si3 C51 . 107.75(8) no
C61 Si3 C51 . 113.05(9) no
Si2 O2 Si1 . 163.80(10) y
Si2 O3 Si3 . 142.50(10) y
C16 C11 C12 . 116.94(19) no
C16 C11 Si1 . 121.60(16) no
C12 C11 Si1 . 121.35(16) no
C13 C12 C11 . 121.8(2) no
C14 C13 C12 . 120.0(2) no
C13 C14 C15 . 120.5(2) no
C14 C15 C16 . 119.8(2) no
C11 C16 C15 . 121.0(2) no
C26 C21 C22 . 116.8(2) no
C26 C21 Si1 . 123.01(16) no
C22 C21 Si1 . 120.15(17) no
C23 C22 C21 . 121.3(2) no
C24 C23 C22 . 120.2(2) no
C25 C24 C23 . 119.9(2) no
C24 C25 C26 . 120.4(3) no
C25 C26 C21 . 121.4(2) no
C32 C31 C36 . 116.35(19) no
C32 C31 Si2 . 124.17(16) no
C36 C31 Si2 . 119.38(15) no
C33 C32 C31 . 121.4(2) no
C34 C33 C32 . 120.5(2) no
C35 C34 C33 . 119.7(2) no
C34 C35 C36 . 120.1(2) no
C35 C36 C31 . 122.0(2) no
C42 C41 C46 . 116.81(19) no
C42 C41 Si2 . 122.00(15) no
C46 C41 Si2 . 121.07(15) no
C43 C42 C41 . 121.4(2) no
C44 C43 C42 . 120.2(2) no
C45 C44 C43 . 119.9(2) no
C44 C45 C46 . 119.9(2) no
C45 C46 C41 . 121.8(2) no
C56 C51 C52 . 116.1(2) no
C56 C51 Si3 . 121.23(17) no
C52 C51 Si3 . 122.59(16) no
C53 C52 C51 . 121.9(2) no
C54 C53 C52 . 120.1(2) no
C55 C54 C53 . 119.6(2) no
C54 C55 C56 . 120.5(3) no
C55 C56 C51 . 121.8(2) no
C62 C61 C66 . 116.40(18) no
C62 C61 Si3 . 120.40(15) no
C66 C61 Si3 . 123.20(15) no
C63 C62 C61 . 122.2(2) no
C64 C63 C62 . 119.9(2) no
C63 C64 C65 . 119.8(2) no
C64 C65 C66 . 120.1(2) no
C65 C66 C61 . 121.6(2) no
C72 N71 C76 . 116.5(3) no
N71 C72 C73 . 123.0(3) no
C74 C73 C72 . 118.7(3) no
C75 C74 C73 . 119.3(3) no
C74 C75 C76 . 118.9(4) no
N71 C76 C75 . 123.7(3) no
C82 C83 C81 2_455 123.4(3) no
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
Si1 O2 . 1.616(2) y
Si1 O1 . 1.625(2) y
Si1 C11 . 1.854(2) no
Si1 C21 . 1.860(2) no
Si2 O2 . 1.612(2) y
Si2 O3 . 1.617(2) y
Si2 C31 . 1.853(2) no
Si2 C41 . 1.8577(19) no
Si3 O4 . 1.610(2) y
Si3 O3 . 1.637(2) y
Si3 C61 . 1.8557(19) no
Si3 C51 . 1.860(2) no
C11 C16 . 1.392(3) no
C11 C12 . 1.393(3) no
C12 C13 . 1.376(3) no
C13 C14 . 1.363(4) no
C14 C15 . 1.364(4) no
C15 C16 . 1.395(3) no
C21 C26 . 1.391(3) no
C21 C22 . 1.395(3) no
C22 C23 . 1.386(4) no
C23 C24 . 1.369(4) no
C24 C25 . 1.359(4) no
C25 C26 . 1.385(3) no
C31 C32 . 1.388(3) no
C31 C36 . 1.394(3) no
C32 C33 . 1.382(3) no
C33 C34 . 1.365(4) no
C34 C35 . 1.363(4) no
C35 C36 . 1.376(3) no
C41 C42 . 1.391(3) no
C41 C46 . 1.398(3) no
C42 C43 . 1.378(3) no
C43 C44 . 1.376(4) no
C44 C45 . 1.370(4) no
C45 C46 . 1.375(3) no
C51 C56 . 1.382(3) no
C51 C52 . 1.387(3) no
C52 C53 . 1.380(3) no
C53 C54 . 1.363(4) no
C54 C55 . 1.352(4) no
C55 C56 . 1.381(3) no
C61 C62 . 1.389(3) no
C61 C66 . 1.399(3) no
C62 C63 . 1.380(3) no
C63 C64 . 1.368(3) no
C64 C65 . 1.374(3) no
C65 C66 . 1.378(3) no
N71 C72 . 1.319(4) no
N71 C76 . 1.323(4) no
C72 C73 . 1.374(4) no
C73 C74 . 1.353(5) no
C74 C75 . 1.339(5) no
C75 C76 . 1.363(4) no
N81 C83 2_455 1.382(5) no
C82 C83 . 1.381(5) no
C83 C81 2_455 1.382(5) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 N71 . .82 1.98 2.722(3) 150 yes
C81 H81 O1 . .93 2.13 3.048(4) 167 yes
O1 H1 O1 2 .82 2.01 2.809(2) 164 yes
O1 H2 N81 . .82 2.23 3.048(4) 173 yes
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_publ_flag
O3 Si2 O2 Si1 -172.2(3) y
C31 Si2 O2 Si1 69.0(4) no
C41 Si2 O2 Si1 -52.1(4) no
O1 Si1 O2 Si2 -6.6(4) y
C11 Si1 O2 Si2 -126.4(3) no
C21 Si1 O2 Si2 113.1(4) no
O2 Si2 O3 Si3 51.0(2) y
C31 Si2 O3 Si3 171.53(14) no
C41 Si2 O3 Si3 -69.55(16) no
O4 Si3 O3 Si2 16.7(2) y
C61 Si3 O3 Si2 139.70(15) no
C51 Si3 O3 Si2 -99.35(16) no
O2 Si1 C11 C16 -31.1(2) no
O1 Si1 C11 C16 -152.56(17) no
C21 Si1 C11 C16 88.21(19) no
O2 Si1 C11 C12 152.77(17) no
O1 Si1 C11 C12 31.3(2) no
C21 Si1 C11 C12 -87.94(19) no
C16 C11 C12 C13 -.4(3) no
Si1 C11 C12 C13 175.91(19) no
C11 C12 C13 C14 .2(4) no
C12 C13 C14 C15 .2(4) no
C13 C14 C15 C16 -.4(4) no
C12 C11 C16 C15 .3(3) no
Si1 C11 C16 C15 -176.07(19) no
C14 C15 C16 C11 .1(4) no
O2 Si1 C21 C26 -2.4(2) no
O1 Si1 C21 C26 119.25(18) no
C11 Si1 C21 C26 -121.21(18) no
O2 Si1 C21 C22 176.13(16) no
O1 Si1 C21 C22 -62.18(19) no
C11 Si1 C21 C22 57.35(19) no
C26 C21 C22 C23 -.1(3) no
Si1 C21 C22 C23 -178.79(18) no
C21 C22 C23 C24 -.5(4) no
C22 C23 C24 C25 .4(4) no
C23 C24 C25 C26 .3(4) no
C24 C25 C26 C21 -1.0(4) no
C22 C21 C26 C25 .9(3) no
Si1 C21 C26 C25 179.47(18) no
O2 Si2 C31 C32 -7.7(2) no
O3 Si2 C31 C32 -128.22(18) no
C41 Si2 C31 C32 113.39(19) no
O2 Si2 C31 C36 176.14(16) no
O3 Si2 C31 C36 55.63(18) no
C41 Si2 C31 C36 -62.76(18) no
C36 C31 C32 C33 .4(3) no
Si2 C31 C32 C33 -175.84(19) no
C31 C32 C33 C34 .2(4) no
C32 C33 C34 C35 -.9(4) no
C33 C34 C35 C36 .9(4) no
C34 C35 C36 C31 -.2(4) no
C32 C31 C36 C35 -.5(3) no
Si2 C31 C36 C35 176.00(19) no
O2 Si2 C41 C42 34.10(19) no
O3 Si2 C41 C42 155.08(17) no
C31 Si2 C41 C42 -87.36(18) no
O2 Si2 C41 C46 -149.95(16) no
O3 Si2 C41 C46 -28.97(18) no
C31 Si2 C41 C46 88.60(18) no
C46 C41 C42 C43 .4(3) no
Si2 C41 C42 C43 176.54(19) no
C41 C42 C43 C44 -.6(4) no
C42 C43 C44 C45 .2(4) no
C43 C44 C45 C46 .2(4) no
C44 C45 C46 C41 -.3(4) no
C42 C41 C46 C45 .0(3) no
Si2 C41 C46 C45 -176.14(18) no
O4 Si3 C51 C56 168.4(2) no
O3 Si3 C51 C56 -71.1(2) no
C61 Si3 C51 C56 44.9(2) no
O4 Si3 C51 C52 -14.4(2) no
O3 Si3 C51 C52 106.22(19) no
C61 Si3 C51 C52 -137.79(18) no
C56 C51 C52 C53 1.3(4) no
Si3 C51 C52 C53 -176.1(2) no
C51 C52 C53 C54 -.1(4) no
C52 C53 C54 C55 -1.0(5) no
C53 C54 C55 C56 .7(5) no
C54 C55 C56 C51 .7(5) no
C52 C51 C56 C55 -1.6(4) no
Si3 C51 C56 C55 175.8(2) no
O4 Si3 C61 C62 -36.68(19) no
O3 Si3 C61 C62 -159.81(17) no
C51 Si3 C61 C62 82.78(19) no
O4 Si3 C61 C66 142.42(16) no
O3 Si3 C61 C66 19.29(18) no
C51 Si3 C61 C66 -98.12(18) no
C66 C61 C62 C63 .1(3) no
Si3 C61 C62 C63 179.27(19) no
C61 C62 C63 C64 -.4(4) no
C62 C63 C64 C65 .8(4) no
C63 C64 C65 C66 -.7(4) no
C64 C65 C66 C61 .4(3) no
C62 C61 C66 C65 -.1(3) no
Si3 C61 C66 C65 -179.23(17) no
C76 N71 C72 C73 -.6(4) no
N71 C72 C73 C74 .2(5) no
C72 C73 C74 C75 .3(6) no
C73 C74 C75 C76 -.3(6) no
C72 N71 C76 C75 .5(5) no
C74 C75 C76 N71 -.1(6) no
