#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:03:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178678 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/89/4078992.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_4078992
loop_
_publ_author_name
'El Aziz, Youssef'
'Bassindale, Alan R.'
'Taylor, Peter G.'
'Horton, Peter N.'
'Stephenson, Richard A.'
'Hursthouse, Michael B.'
_publ_section_title
;
 Facile Synthesis of Novel Functionalized Silsesquioxane Nanostructures
 Containing an Encapsulated Fluoride Anion
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6032
_journal_paper_doi               10.1021/om300277g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C56 H92 F N O28 Si8'
_chemical_formula_weight         1471.03
_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                105.062(2)
_cell_angle_beta                 106.841(2)
_cell_angle_gamma                101.499(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2479(3)
_cell_length_b                   12.5527(4)
_cell_length_c                   15.9489(5)
_cell_measurement_reflns_used    8226
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1810.55(11)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37088
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                6064
_reflns_number_total             8287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300277g_si_001.cif
_cod_data_source_block           EY231
_cod_original_cell_volume        1810.54(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078992
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5000 0.5000 0.0000 0.0211(4) Uani 1 2 d S . .
C11 C 0.4226(2) 0.78014(18) -0.11915(15) 0.0223(4) Uani 1 1 d . . .
H11A H 0.3191 0.7646 -0.1518 0.027 Uiso 1 1 calc R . .
H11B H 0.4596 0.8569 -0.0698 0.027 Uiso 1 1 calc R . .
C12 C 0.4200(2) 0.7166(2) -0.27507(15) 0.0270(5) Uani 1 1 d . . .
C13 C 0.5127(3) 0.7025(2) -0.33145(16) 0.0341(5) Uani 1 1 d . . .
C14 C 0.4476(3) 0.6342(3) -0.42231(19) 0.0544(8) Uani 1 1 d . . .
H14A H 0.5025 0.6211 -0.4607 0.065 Uiso 1 1 calc R . .
H14B H 0.3471 0.5996 -0.4475 0.065 Uiso 1 1 calc R . .
C15 C 0.6660(3) 0.7591(3) -0.2869(2) 0.0568(9) Uani 1 1 d . . .
H15A H 0.7076 0.7230 -0.2423 0.085 Uiso 1 1 calc R . .
H15B H 0.6835 0.8412 -0.2541 0.085 Uiso 1 1 calc R . .
H15C H 0.7100 0.7510 -0.3343 0.085 Uiso 1 1 calc R . .
C21 C 0.1542(2) 0.62779(18) 0.07820(14) 0.0195(4) Uani 1 1 d . . .
H21A H 0.1947 0.7107 0.1166 0.023 Uiso 1 1 calc R . .
H21B H 0.0747 0.6196 0.0217 0.023 Uiso 1 1 calc R . .
C22 C 0.1663(2) 0.6028(2) 0.22378(15) 0.0264(5) Uani 1 1 d . . .
C23 C 0.1115(3) 0.5211(2) 0.26738(16) 0.0369(6) Uani 1 1 d . . .
C24 C 0.2072(3) 0.5147(3) 0.3446(2) 0.0579(8) Uani 1 1 d . . .
H24A H 0.1768 0.4646 0.3752 0.070 Uiso 1 1 calc R . .
H24B H 0.3041 0.5604 0.3675 0.070 Uiso 1 1 calc R . .
C25 C -0.0395(3) 0.4552(3) 0.2261(2) 0.0591(9) Uani 1 1 d . . .
H25A H -0.0609 0.4065 0.2623 0.089 Uiso 1 1 calc R . .
H25B H -0.0615 0.4064 0.1618 0.089 Uiso 1 1 calc R . .
H25C H -0.0976 0.5085 0.2263 0.089 Uiso 1 1 calc R . .
C31 C 0.0950(2) 0.20431(17) -0.12296(14) 0.0205(4) Uani 1 1 d . . .
H31A H 0.0195 0.2222 -0.1671 0.025 Uiso 1 1 calc R . .
H31B H 0.1116 0.1335 -0.1573 0.025 Uiso 1 1 calc R . .
C32 C -0.0752(2) 0.10676(19) -0.07260(16) 0.0258(5) Uani 1 1 d . . .
C33 C -0.1108(2) 0.0943(2) 0.00919(17) 0.0310(5) Uani 1 1 d . . .
C34 C -0.0240(3) 0.1668(3) 0.09784(19) 0.0551(8) Uani 1 1 d . . .
H34A H -0.0470 0.1584 0.1498 0.066 Uiso 1 1 calc R . .
H34B H 0.0588 0.2251 0.1070 0.066 Uiso 1 1 calc R . .
C35 C -0.2372(3) 0.0044(3) -0.0102(2) 0.0483(7) Uani 1 1 d . . .
H35A H -0.2432 -0.0029 0.0484 0.072 Uiso 1 1 calc R . .
H35B H -0.2337 -0.0688 -0.0491 0.072 Uiso 1 1 calc R . .
H35C H -0.3213 0.0234 -0.0432 0.072 Uiso 1 1 calc R . .
C41 C 0.3887(2) 0.36523(19) -0.31020(14) 0.0229(4) Uani 1 1 d . A .
H41A H 0.4617 0.4153 -0.3239 0.028 Uiso 1 1 calc R . .
H41B H 0.3989 0.2864 -0.3269 0.028 Uiso 1 1 calc R . .
O1 O 0.34524(14) 0.65353(12) -0.01233(9) 0.0185(3) Uani 1 1 d . . .
O2 O 0.22211(14) 0.43783(12) -0.01912(9) 0.0189(3) Uani 1 1 d . . .
O3 O 0.30286(14) 0.33887(12) -0.16080(9) 0.0191(3) Uani 1 1 d . A .
O4 O 0.41922(14) 0.55288(11) -0.15708(9) 0.0187(3) Uani 1 1 d . A .
O5 O 0.62099(14) 0.71140(11) 0.00131(9) 0.0186(3) Uani 1 1 d . . .
O6 O 0.41883(14) 0.59173(12) 0.14124(9) 0.0198(3) Uani 1 1 d . . .
O11 O 0.49741(15) 0.77746(13) -0.18481(10) 0.0233(3) Uani 1 1 d . . .
O12 O 0.29135(18) 0.67868(17) -0.30602(12) 0.0416(4) Uani 1 1 d . . .
O21 O 0.10091(15) 0.56192(12) 0.13113(10) 0.0216(3) Uani 1 1 d . . .
O22 O 0.25967(19) 0.69336(15) 0.26597(12) 0.0416(4) Uani 1 1 d . . .
O31 O 0.05079(15) 0.18640(12) -0.04756(10) 0.0238(3) Uani 1 1 d . . .
O32 O -0.15079(18) 0.05318(15) -0.15247(12) 0.0409(4) Uani 1 1 d . . .
O41 O 0.24772(16) 0.36163(14) -0.36750(10) 0.0291(4) Uani 1 1 d . . .
Si1 Si 0.45495(6) 0.66596(5) -0.06736(4) 0.01628(13) Uani 1 1 d . . .
Si2 Si 0.29477(6) 0.57314(5) 0.04431(4) 0.01589(13) Uani 1 1 d . . .
Si3 Si 0.26296(6) 0.32723(5) -0.07134(4) 0.01667(13) Uani 1 1 d . . .
Si4 Si 0.42311(6) 0.42044(5) -0.18324(4) 0.01650(13) Uani 1 1 d . . .
C42 C 0.203(2) 0.313(4) -0.4551(14) 0.035(2) Uani 0.449(12) 1 d PDU A 1
C43 C 0.0584(17) 0.314(2) -0.5073(14) 0.042(3) Uani 0.449(12) 1 d PDU A 1
C44 C 0.0069(13) 0.2698(10) -0.6026(7) 0.045(2) Uani 0.449(12) 1 d PDU A 1
H44A H -0.0903 0.2592 -0.6368 0.054 Uiso 0.449(12) 1 calc PR A 1
H44B H 0.0684 0.2496 -0.6344 0.054 Uiso 0.449(12) 1 calc PR A 1
C45 C -0.0308(9) 0.3464(10) -0.4562(6) 0.062(3) Uani 0.449(12) 1 d PDU A 1
H45A H -0.1270 0.3329 -0.4999 0.092 Uiso 0.449(12) 1 calc PR A 1
H45B H 0.0095 0.4283 -0.4179 0.092 Uiso 0.449(12) 1 calc PR A 1
H45C H -0.0357 0.2996 -0.4161 0.092 Uiso 0.449(12) 1 calc PR A 1
O42 O 0.2910(7) 0.2972(7) -0.4937(4) 0.0328(15) Uani 0.449(12) 1 d PDU A 1
C142 C 0.214(2) 0.308(3) -0.4611(11) 0.035(2) Uani 0.551(12) 1 d PDU A 2
C143 C 0.0701(14) 0.307(2) -0.5181(13) 0.042(2) Uani 0.551(12) 1 d PDU A 2
C144 C 0.0184(8) 0.3957(7) -0.4833(5) 0.063(2) Uani 0.551(12) 1 d PDU A 2
H14C H -0.0692 0.4019 -0.5201 0.076 Uiso 0.551(12) 1 calc PR A 2
H14D H 0.0706 0.4504 -0.4226 0.076 Uiso 0.551(12) 1 calc PR A 2
C145 C 0.0017(11) 0.2162(9) -0.6101(6) 0.054(2) Uani 0.551(12) 1 d PDU A 2
H14E H -0.0808 0.2334 -0.6471 0.080 Uiso 0.551(12) 1 calc PR A 2
H14F H -0.0300 0.1413 -0.6026 0.080 Uiso 0.551(12) 1 calc PR A 2
H14G H 0.0703 0.2132 -0.6419 0.080 Uiso 0.551(12) 1 calc PR A 2
O142 O 0.2784(6) 0.2409(8) -0.4902(3) 0.0467(16) Uani 0.551(12) 1 d PDU A 2
C101 C 0.3554(7) 1.0451(7) 0.4514(7) 0.0275(19) Uiso 0.355(5) 1 d PDU B -1
H10A H 0.3542 1.0678 0.3962 0.033 Uiso 0.355(5) 1 calc PR B -1
H10B H 0.3556 1.1133 0.4996 0.033 Uiso 0.355(5) 1 calc PR B -1
C102 C 0.2168(9) 0.9498(12) 0.4240(13) 0.042(3) Uiso 0.355(5) 1 d PDU B -1
H10C H 0.2177 0.8784 0.3798 0.050 Uiso 0.355(5) 1 calc PR B -1
H10D H 0.2092 0.9331 0.4801 0.050 Uiso 0.355(5) 1 calc PR B -1
C103 C 0.0887(8) 0.9864(9) 0.3791(8) 0.039(2) Uiso 0.355(5) 1 d PDU B -1
H10E H 0.0982 1.0648 0.4186 0.047 Uiso 0.355(5) 1 calc PR B -1
H10F H 0.0884 0.9901 0.3178 0.047 Uiso 0.355(5) 1 calc PR B -1
C104 C -0.0499(11) 0.9062(13) 0.3659(11) 0.046(4) Uiso 0.355(5) 1 d PDU B -1
H10G H -0.0661 0.8310 0.3202 0.069 Uiso 0.355(5) 1 calc PR B -1
H10H H -0.1275 0.9383 0.3435 0.069 Uiso 0.355(5) 1 calc PR B -1
H10I H -0.0471 0.8966 0.4254 0.069 Uiso 0.355(5) 1 calc PR B -1
C105 C 0.5051(12) 0.9270(8) 0.4070(6) 0.037(2) Uiso 0.355(5) 1 d PDU B -1
H10J H 0.4230 0.8568 0.3848 0.045 Uiso 0.355(5) 1 calc PR B -1
H10K H 0.5936 0.9056 0.4288 0.045 Uiso 0.355(5) 1 calc PR B -1
C106 C 0.5053(10) 0.9736(7) 0.3220(5) 0.0294(17) Uiso 0.355(5) 1 d PDU B -1
H10L H 0.4065 0.9678 0.2850 0.035 Uiso 0.355(5) 1 calc PR B -1
H10M H 0.5629 1.0558 0.3465 0.035 Uiso 0.355(5) 1 calc PR B -1
C107 C 0.5681(11) 0.9016(8) 0.2600(6) 0.039(2) Uiso 0.355(5) 1 d PDU B -1
H10N H 0.6606 0.8983 0.2995 0.047 Uiso 0.355(5) 1 calc PR B -1
H10O H 0.5029 0.8217 0.2296 0.047 Uiso 0.355(5) 1 calc PR B -1
C108 C 0.5907(15) 0.9491(12) 0.1866(10) 0.055(3) Uiso 0.355(5) 1 d PDU B -1
H10P H 0.5005 0.9562 0.1492 0.082 Uiso 0.355(5) 1 calc PR B -1
H10Q H 0.6243 0.8968 0.1464 0.082 Uiso 0.355(5) 1 calc PR B -1
H10R H 0.6622 1.0253 0.2163 0.082 Uiso 0.355(5) 1 calc PR B -1
C109 C 0.6123(7) 1.1337(6) 0.5219(5) 0.0328(17) Uiso 0.355(5) 1 d PDU B -1
H10S H 0.5847 1.1742 0.4770 0.039 Uiso 0.355(5) 1 calc PR B -1
H10T H 0.6125 1.1812 0.5822 0.039 Uiso 0.355(5) 1 calc PR B -1
C110 C 0.7645(7) 1.1309(7) 0.5350(5) 0.043(2) Uiso 0.355(5) 1 d PDU B -1
H11C H 0.7646 1.0870 0.4737 0.051 Uiso 0.355(5) 1 calc PR B -1
H11D H 0.8241 1.2112 0.5520 0.051 Uiso 0.355(5) 1 calc PR B -1
C111 C 0.8383(9) 1.0810(8) 0.6049(6) 0.047(2) Uiso 0.355(5) 1 d PDU B -1
H11E H 0.8007 0.9957 0.5796 0.056 Uiso 0.355(5) 1 calc PR B -1
H11F H 0.8186 1.1082 0.6628 0.056 Uiso 0.355(5) 1 calc PR B -1
C112 C 1.0010(10) 1.1183(11) 0.6273(8) 0.044(3) Uiso 0.355(5) 1 d PDU B -1
H11G H 1.0211 1.0833 0.5717 0.066 Uiso 0.355(5) 1 calc PR B -1
H11H H 1.0486 1.0925 0.6777 0.066 Uiso 0.355(5) 1 calc PR B -1
H11I H 1.0365 1.2026 0.6466 0.066 Uiso 0.355(5) 1 calc PR B -1
C113 C 0.4862(16) 0.9657(10) 0.5634(7) 0.041(2) Uiso 0.355(5) 1 d PDU B -1
H11J H 0.5697 0.9369 0.5814 0.049 Uiso 0.355(5) 1 calc PR B -1
H11K H 0.3995 0.8984 0.5364 0.049 Uiso 0.355(5) 1 calc PR B -1
C114 C 0.4813(16) 1.0502(10) 0.6535(7) 0.042(3) Uiso 0.355(5) 1 d PDU B -1
H11L H 0.5749 1.1101 0.6879 0.051 Uiso 0.355(5) 1 calc PR B -1
H11M H 0.4080 1.0892 0.6358 0.051 Uiso 0.355(5) 1 calc PR B -1
C115 C 0.4465(16) 0.9849(11) 0.7157(8) 0.056(3) Uiso 0.355(5) 1 d PDU B -1
H11N H 0.3517 0.9264 0.6816 0.067 Uiso 0.355(5) 1 calc PR B -1
H11O H 0.5181 0.9437 0.7313 0.067 Uiso 0.355(5) 1 calc PR B -1
C116 C 0.4454(13) 1.0635(8) 0.8036(8) 0.033(2) Uiso 0.355(5) 1 d PDU B -1
H11P H 0.5401 1.1199 0.8386 0.049 Uiso 0.355(5) 1 calc PR B -1
H11Q H 0.4212 1.0180 0.8414 0.049 Uiso 0.355(5) 1 calc PR B -1
H11R H 0.3744 1.1042 0.7884 0.049 Uiso 0.355(5) 1 calc PR B -1
N101 N 0.4955(8) 1.0180(7) 0.4881(6) 0.0285(18) Uiso 0.355(5) 1 d PDU B -1
C201 C 0.3608(15) 0.8929(15) 0.4666(12) 0.036(4) Uiso 0.145(5) 1 d PDU B -2
H20A H 0.3376 0.8511 0.5077 0.043 Uiso 0.145(5) 1 calc PR B -2
H20B H 0.3687 0.8361 0.4135 0.043 Uiso 0.145(5) 1 calc PR B -2
C202 C 0.2357(16) 0.939(2) 0.429(2) 0.040(4) Uiso 0.145(5) 1 d PDU B -2
H20C H 0.2395 1.0085 0.4768 0.048 Uiso 0.145(5) 1 calc PR B -2
H20D H 0.2407 0.9589 0.3735 0.048 Uiso 0.145(5) 1 calc PR B -2
C203 C 0.0981(17) 0.8433(16) 0.4022(15) 0.050(5) Uiso 0.145(5) 1 d PDU B -2
H20E H 0.0913 0.7771 0.3496 0.060 Uiso 0.145(5) 1 calc PR B -2
H20F H 0.1012 0.8163 0.4556 0.060 Uiso 0.145(5) 1 calc PR B -2
C204 C -0.032(3) 0.883(3) 0.375(3) 0.047(8) Uiso 0.145(5) 1 d PDU B -2
H20G H -0.0392 0.9328 0.4309 0.071 Uiso 0.145(5) 1 calc PR B -2
H20H H -0.1172 0.8153 0.3439 0.071 Uiso 0.145(5) 1 calc PR B -2
H20I H -0.0244 0.9257 0.3326 0.071 Uiso 0.145(5) 1 calc PR B -2
C205 C 0.506(3) 1.039(2) 0.4469(15) 0.031(4) Uiso 0.145(5) 1 d PDU B -2
H20J H 0.5801 1.1154 0.4761 0.037 Uiso 0.145(5) 1 calc PR B -2
H20K H 0.4125 1.0524 0.4220 0.037 Uiso 0.145(5) 1 calc PR B -2
C206 C 0.538(2) 0.9623(16) 0.3650(12) 0.013(3) Uiso 0.145(5) 1 d PDU B -2
H20L H 0.6325 0.9509 0.3895 0.015 Uiso 0.145(5) 1 calc PR B -2
H20M H 0.4650 0.8856 0.3365 0.015 Uiso 0.145(5) 1 calc PR B -2
C207 C 0.536(3) 1.019(2) 0.2921(14) 0.028(4) Uiso 0.145(5) 1 d PDU B -2
H20N H 0.5906 1.1017 0.3226 0.034 Uiso 0.145(5) 1 calc PR B -2
H20O H 0.4363 1.0131 0.2569 0.034 Uiso 0.145(5) 1 calc PR B -2
C208 C 0.601(3) 0.960(2) 0.2257(16) 0.045(5) Uiso 0.145(5) 1 d PDU B -2
H20P H 0.6795 0.9368 0.2601 0.067 Uiso 0.145(5) 1 calc PR B -2
H20Q H 0.6373 1.0145 0.1974 0.067 Uiso 0.145(5) 1 calc PR B -2
H20R H 0.5278 0.8922 0.1768 0.067 Uiso 0.145(5) 1 calc PR B -2
C209 C 0.6286(19) 0.936(2) 0.549(2) 0.045(5) Uiso 0.145(5) 1 d PDU B -2
H20S H 0.6229 0.8712 0.4961 0.054 Uiso 0.145(5) 1 calc PR B -2
H20T H 0.6223 0.9051 0.5999 0.054 Uiso 0.145(5) 1 calc PR B -2
C210 C 0.7749(19) 1.030(2) 0.584(2) 0.046(5) Uiso 0.145(5) 1 d PDU B -2
H21C H 0.7840 1.0564 0.5322 0.055 Uiso 0.145(5) 1 calc PR B -2
H21D H 0.7770 1.0975 0.6341 0.055 Uiso 0.145(5) 1 calc PR B -2
C211 C 0.901(2) 0.988(2) 0.6211(19) 0.042(5) Uiso 0.145(5) 1 d PDU B -2
H21E H 0.9009 0.9760 0.6801 0.051 Uiso 0.145(5) 1 calc PR B -2
H21F H 0.8877 0.9124 0.5759 0.051 Uiso 0.145(5) 1 calc PR B -2
C212 C 1.043(2) 1.068(2) 0.639(2) 0.044(7) Uiso 0.145(5) 1 d PDU B -2
H21G H 1.0706 1.0443 0.5843 0.065 Uiso 0.145(5) 1 calc PR B -2
H21H H 1.1149 1.0651 0.6935 0.065 Uiso 0.145(5) 1 calc PR B -2
H21I H 1.0371 1.1472 0.6498 0.065 Uiso 0.145(5) 1 calc PR B -2
C213 C 0.478(3) 1.059(2) 0.6002(15) 0.036(4) Uiso 0.145(5) 1 d PDU B -2
H21J H 0.4072 1.0952 0.5725 0.043 Uiso 0.145(5) 1 calc PR B -2
H21K H 0.5680 1.1214 0.6375 0.043 Uiso 0.145(5) 1 calc PR B -2
C214 C 0.426(3) 1.0138(18) 0.6698(14) 0.056(4) Uiso 0.145(5) 1 d PDU B -2
H21L H 0.3215 0.9768 0.6415 0.068 Uiso 0.145(5) 1 calc PR B -2
H21M H 0.4717 0.9544 0.6827 0.068 Uiso 0.145(5) 1 calc PR B -2
C215 C 0.461(4) 1.109(2) 0.7601(15) 0.059(6) Uiso 0.145(5) 1 d PDU B -2
H21N H 0.5570 1.1626 0.7775 0.071 Uiso 0.145(5) 1 calc PR B -2
H21O H 0.3911 1.1537 0.7514 0.071 Uiso 0.145(5) 1 calc PR B -2
C216 C 0.457(4) 1.063(3) 0.8373(18) 0.057(7) Uiso 0.145(5) 1 d PDU B -2
H21P H 0.4237 0.9784 0.8124 0.085 Uiso 0.145(5) 1 calc PR B -2
H21Q H 0.3910 1.0914 0.8650 0.085 Uiso 0.145(5) 1 calc PR B -2
H21R H 0.5526 1.0891 0.8849 0.085 Uiso 0.145(5) 1 calc PR B -2
N201 N 0.5040(17) 0.9820(17) 0.5200(13) 0.034(4) Uiso 0.145(5) 1 d PDU B -2
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'
F F 0.0171 0.0103 '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
O11 C11 Si1 107.17(13) . .
O11 C11 H11A 110.3 . .
Si1 C11 H11A 110.3 . .
O11 C11 H11B 110.3 . .
Si1 C11 H11B 110.3 . .
H11A C11 H11B 108.5 . .
O12 C12 O11 123.8(2) . .
O12 C12 C13 124.6(2) . .
O11 C12 C13 111.54(19) . .
C14 C13 C15 123.8(3) . .
C14 C13 C12 116.9(2) . .
C15 C13 C12 119.2(2) . .
C13 C14 H14A 120.0 . .
C13 C14 H14B 120.0 . .
H14A C14 H14B 120.0 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O21 C21 Si2 109.58(13) . .
O21 C21 H21A 109.8 . .
Si2 C21 H21A 109.8 . .
O21 C21 H21B 109.8 . .
Si2 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
O22 C22 O21 124.0(2) . .
O22 C22 C23 124.6(2) . .
O21 C22 C23 111.35(19) . .
C24 C23 C25 124.7(3) . .
C24 C23 C22 117.0(2) . .
C25 C23 C22 118.3(2) . .
C23 C24 H24A 120.0 . .
C23 C24 H24B 120.0 . .
H24A C24 H24B 120.0 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O31 C31 Si3 108.15(13) . .
O31 C31 H31A 110.1 . .
Si3 C31 H31A 110.1 . .
O31 C31 H31B 110.1 . .
Si3 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
O32 C32 O31 123.3(2) . .
O32 C32 C33 124.4(2) . .
O31 C32 C33 112.37(19) . .
C34 C33 C35 123.3(2) . .
C34 C33 C32 120.3(2) . .
C35 C33 C32 116.4(2) . .
C33 C34 H34A 120.0 . .
C33 C34 H34B 120.0 . .
H34A C34 H34B 120.0 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O41 C41 Si4 113.03(13) . .
O41 C41 H41A 109.0 . .
Si4 C41 H41A 109.0 . .
O41 C41 H41B 109.0 . .
Si4 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
Si1 O1 Si2 138.78(9) . .
Si2 O2 Si3 140.72(9) . .
Si4 O3 Si3 138.85(9) . .
Si4 O4 Si1 140.81(9) . .
Si1 O5 Si3 140.91(9) . 2_665
Si2 O6 Si4 142.31(9) . 2_665
C12 O11 C11 117.02(16) . .
C22 O21 C21 117.27(16) . .
C32 O31 C31 116.34(16) . .
C42 O41 C142 6.2(9) . .
C42 O41 C41 119.8(6) . .
C142 O41 C41 113.7(4) . .
O5 Si1 O4 113.27(7) . .
O5 Si1 O1 112.86(7) . .
O4 Si1 O1 113.75(7) . .
O5 Si1 C11 106.74(9) . .
O4 Si1 C11 103.69(8) . .
O1 Si1 C11 105.51(8) . .
O6 Si2 O2 112.23(7) . .
O6 Si2 O1 113.15(8) . .
O2 Si2 O1 113.19(7) . .
O6 Si2 C21 105.45(8) . .
O2 Si2 C21 107.52(8) . .
O1 Si2 C21 104.51(8) . .
O2 Si3 O5 113.73(7) . 2_665
O2 Si3 O3 113.36(7) . .
O5 Si3 O3 113.09(7) 2_665 .
O2 Si3 C31 105.59(8) . .
O5 Si3 C31 105.98(8) 2_665 .
O3 Si3 C31 103.98(8) . .
O4 Si4 O6 113.37(7) . 2_665
O4 Si4 O3 112.24(7) . .
O6 Si4 O3 113.38(8) 2_665 .
O4 Si4 C41 107.45(9) . .
O6 Si4 C41 100.50(8) 2_665 .
O3 Si4 C41 108.99(9) . .
O42 C42 O41 119.4(16) . .
O42 C42 C43 121.9(17) . .
O41 C42 C43 115.7(12) . .
C44 C43 C45 121.9(11) . .
C44 C43 C42 118.8(15) . .
C45 C43 C42 118.6(14) . .
C43 C44 H44A 120.0 . .
C43 C44 H44B 120.0 . .
H44A C44 H44B 120.0 . .
O142 C142 O41 121.4(13) . .
O142 C142 C143 122.9(14) . .
O41 C142 C143 112.6(9) . .
C144 C143 C145 126.2(9) . .
C144 C143 C142 117.4(13) . .
C145 C143 C142 116.2(12) . .
C143 C144 H14C 120.0 . .
C143 C144 H14D 120.0 . .
H14C C144 H14D 120.0 . .
C143 C145 H14E 109.5 . .
C143 C145 H14F 109.5 . .
H14E C145 H14F 109.5 . .
C143 C145 H14G 109.5 . .
H14E C145 H14G 109.5 . .
H14F C145 H14G 109.5 . .
N101 C101 C102 117.5(7) . .
N101 C101 H10A 107.9 . .
C102 C101 H10A 107.9 . .
N101 C101 H10B 107.9 . .
C102 C101 H10B 107.9 . .
H10A C101 H10B 107.2 . .
C103 C102 C101 110.5(9) . .
C103 C102 H10C 109.5 . .
C101 C102 H10C 109.5 . .
C103 C102 H10D 109.5 . .
C101 C102 H10D 109.5 . .
H10C C102 H10D 108.1 . .
C104 C103 C102 112.9(8) . .
C104 C103 H10E 109.0 . .
C102 C103 H10E 109.0 . .
C104 C103 H10F 109.0 . .
C102 C103 H10F 109.0 . .
H10E C103 H10F 107.8 . .
N101 C105 C106 111.7(7) . .
N101 C105 H10J 109.3 . .
C106 C105 H10J 109.3 . .
N101 C105 H10K 109.3 . .
C106 C105 H10K 109.3 . .
H10J C105 H10K 108.0 . .
C107 C106 C105 109.5(6) . .
C107 C106 H10L 109.8 . .
C105 C106 H10L 109.8 . .
C107 C106 H10M 109.8 . .
C105 C106 H10M 109.8 . .
H10L C106 H10M 108.2 . .
C108 C107 C106 113.0(8) . .
C108 C107 H10N 109.0 . .
C106 C107 H10N 109.0 . .
C108 C107 H10O 109.0 . .
C106 C107 H10O 109.0 . .
H10N C107 H10O 107.8 . .
C110 C109 N101 117.9(6) . .
C110 C109 H10S 107.8 . .
N101 C109 H10S 107.8 . .
C110 C109 H10T 107.8 . .
N101 C109 H10T 107.8 . .
H10S C109 H10T 107.2 . .
C111 C110 C109 119.5(6) . .
C111 C110 H11C 107.4 . .
C109 C110 H11C 107.4 . .
C111 C110 H11D 107.4 . .
C109 C110 H11D 107.4 . .
H11C C110 H11D 107.0 . .
C110 C111 C112 110.4(8) . .
C110 C111 H11E 109.6 . .
C112 C111 H11E 109.6 . .
C110 C111 H11F 109.6 . .
C112 C111 H11F 109.6 . .
H11E C111 H11F 108.1 . .
N101 C113 C114 115.2(8) . .
N101 C113 H11J 108.5 . .
C114 C113 H11J 108.5 . .
N101 C113 H11K 108.5 . .
C114 C113 H11K 108.5 . .
H11J C113 H11K 107.5 . .
C115 C114 C113 110.7(8) . .
C115 C114 H11L 109.5 . .
C113 C114 H11L 109.5 . .
C115 C114 H11M 109.5 . .
C113 C114 H11M 109.5 . .
H11L C114 H11M 108.1 . .
C116 C115 C114 112.0(9) . .
C116 C115 H11N 109.2 . .
C114 C115 H11N 109.2 . .
C116 C115 H11O 109.2 . .
C114 C115 H11O 109.2 . .
H11N C115 H11O 107.9 . .
C113 N101 C101 107.3(8) . .
C113 N101 C105 108.9(6) . .
C101 N101 C105 107.1(7) . .
C113 N101 C109 115.2(8) . .
C101 N101 C109 105.0(6) . .
C105 N101 C109 112.9(7) . .
N201 C201 C202 116.1(14) . .
N201 C201 H20A 108.3 . .
C202 C201 H20A 108.3 . .
N201 C201 H20B 108.3 . .
C202 C201 H20B 108.3 . .
H20A C201 H20B 107.4 . .
C203 C202 C201 107.5(15) . .
C203 C202 H20C 110.2 . .
C201 C202 H20C 110.2 . .
C203 C202 H20D 110.2 . .
C201 C202 H20D 110.2 . .
H20C C202 H20D 108.5 . .
C204 C203 C202 112.5(19) . .
C204 C203 H20E 109.1 . .
C202 C203 H20E 109.1 . .
C204 C203 H20F 109.1 . .
C202 C203 H20F 109.1 . .
H20E C203 H20F 107.8 . .
C203 C204 H20G 109.5 . .
C203 C204 H20H 109.5 . .
H20G C204 H20H 109.5 . .
C203 C204 H20I 109.5 . .
H20G C204 H20I 109.5 . .
H20H C204 H20I 109.5 . .
N201 C205 C206 111.1(14) . .
N201 C205 H20J 109.4 . .
C206 C205 H20J 109.4 . .
N201 C205 H20K 109.4 . .
C206 C205 H20K 109.4 . .
H20J C205 H20K 108.0 . .
C207 C206 C205 110.5(13) . .
C207 C206 H20L 109.6 . .
C205 C206 H20L 109.6 . .
C207 C206 H20M 109.6 . .
C205 C206 H20M 109.6 . .
H20L C206 H20M 108.1 . .
C206 C207 C208 110.3(15) . .
C206 C207 H20N 109.6 . .
C208 C207 H20N 109.6 . .
C206 C207 H20O 109.6 . .
C208 C207 H20O 109.6 . .
H20N C207 H20O 108.1 . .
C207 C208 H20P 109.5 . .
C207 C208 H20Q 109.5 . .
H20P C208 H20Q 109.5 . .
C207 C208 H20R 109.5 . .
H20P C208 H20R 109.5 . .
H20Q C208 H20R 109.5 . .
N201 C209 C210 112.2(15) . .
N201 C209 H20S 109.2 . .
C210 C209 H20S 109.2 . .
N201 C209 H20T 109.2 . .
C210 C209 H20T 109.2 . .
H20S C209 H20T 107.9 . .
C211 C210 C209 113.0(16) . .
C211 C210 H21C 109.0 . .
C209 C210 H21C 109.0 . .
C211 C210 H21D 109.0 . .
C209 C210 H21D 109.0 . .
H21C C210 H21D 107.8 . .
C212 C211 C210 114.7(18) . .
C212 C211 H21E 108.6 . .
C210 C211 H21E 108.6 . .
C212 C211 H21F 108.6 . .
C210 C211 H21F 108.6 . .
H21E C211 H21F 107.6 . .
C211 C212 H21G 109.5 . .
C211 C212 H21H 109.5 . .
H21G C212 H21H 109.5 . .
C211 C212 H21I 109.5 . .
H21G C212 H21I 109.5 . .
H21H C212 H21I 109.5 . .
N201 C213 C214 123.4(17) . .
N201 C213 H21J 106.5 . .
C214 C213 H21J 106.5 . .
N201 C213 H21K 106.5 . .
C214 C213 H21K 106.5 . .
H21J C213 H21K 106.5 . .
C215 C214 C213 112.1(17) . .
C215 C214 H21L 109.2 . .
C213 C214 H21L 109.2 . .
C215 C214 H21M 109.2 . .
C213 C214 H21M 109.2 . .
H21L C214 H21M 107.9 . .
C216 C215 C214 111.8(19) . .
C216 C215 H21N 109.3 . .
C214 C215 H21N 109.3 . .
C216 C215 H21O 109.3 . .
C214 C215 H21O 109.3 . .
H21N C215 H21O 107.9 . .
C215 C216 H21P 109.5 . .
C215 C216 H21Q 109.5 . .
H21P C216 H21Q 109.5 . .
C215 C216 H21R 109.5 . .
H21P C216 H21R 109.5 . .
H21Q C216 H21R 109.5 . .
C201 N201 C209 115.8(15) . .
C201 N201 C213 102.3(15) . .
C209 N201 C213 114.2(17) . .
C201 N201 C205 97.5(15) . .
C209 N201 C205 114.6(16) . .
C213 N201 C205 110.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O11 1.464(2) .
C11 Si1 1.869(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O12 1.207(3) .
C12 O11 1.346(3) .
C12 C13 1.491(3) .
C13 C14 1.359(4) .
C13 C15 1.457(4) .
C14 H14A 0.9500 .
C14 H14B 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 O21 1.464(2) .
C21 Si2 1.8681(19) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O22 1.207(3) .
C22 O21 1.338(3) .
C22 C23 1.489(3) .
C23 C24 1.366(4) .
C23 C25 1.459(4) .
C24 H24A 0.9500 .
C24 H24B 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 O31 1.455(2) .
C31 Si3 1.866(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O32 1.204(3) .
C32 O31 1.343(3) .
C32 C33 1.489(3) .
C33 C34 1.378(4) .
C33 C35 1.433(3) .
C34 H34A 0.9500 .
C34 H34B 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 O41 1.454(2) .
C41 Si4 1.861(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O1 Si1 1.6222(14) .
O1 Si2 1.6244(14) .
O2 Si2 1.6214(14) .
O2 Si3 1.6215(14) .
O3 Si4 1.6242(15) .
O3 Si3 1.6269(15) .
O4 Si4 1.6170(14) .
O4 Si1 1.6218(14) .
O5 Si1 1.6214(14) .
O5 Si3 1.6243(14) 2_665
O6 Si2 1.6174(14) .
O6 Si4 1.6183(14) 2_665
O41 C42 1.27(2) .
O41 C142 1.374(15) .
Si3 O5 1.6243(14) 2_665
Si4 O6 1.6183(14) 2_665
C42 O42 1.246(17) .
C42 C43 1.483(11) .
C43 C44 1.37(2) .
C43 C45 1.44(2) .
C44 H44A 0.9500 .
C44 H44B 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C142 O142 1.247(16) .
C142 C143 1.487(9) .
C143 C144 1.386(19) .
C143 C145 1.468(19) .
C144 H14C 0.9500 .
C144 H14D 0.9500 .
C145 H14E 0.9800 .
C145 H14F 0.9800 .
C145 H14G 0.9800 .
C101 N101 1.526(7) .
C101 C102 1.527(10) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.521(10) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.490(11) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 N101 1.529(8) .
C105 C106 1.610(10) .
C105 H10J 0.9900 .
C105 H10K 0.9900 .
C106 C107 1.531(9) .
C106 H10L 0.9900 .
C106 H10M 0.9900 .
C107 C108 1.498(10) .
C107 H10N 0.9900 .
C107 H10O 0.9900 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C108 H10R 0.9800 .
C109 C110 1.522(9) .
C109 N101 1.535(8) .
C109 H10S 0.9900 .
C109 H10T 0.9900 .
C110 C111 1.507(9) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C111 C112 1.543(11) .
C111 H11E 0.9900 .
C111 H11F 0.9900 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 N101 1.528(8) .
C113 C114 1.569(10) .
C113 H11J 0.9900 .
C113 H11K 0.9900 .
C114 C115 1.514(10) .
C114 H11L 0.9900 .
C114 H11M 0.9900 .
C115 C116 1.494(11) .
C115 H11N 0.9900 .
C115 H11O 0.9900 .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C116 H11R 0.9800 .
C201 N201 1.502(13) .
C201 C202 1.537(15) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C203 1.522(15) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.500(15) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9800 .
C204 H20H 0.9800 .
C204 H20I 0.9800 .
C205 N201 1.524(13) .
C205 C206 1.569(14) .
C205 H20J 0.9900 .
C205 H20K 0.9900 .
C206 C207 1.508(14) .
C206 H20L 0.9900 .
C206 H20M 0.9900 .
C207 C208 1.517(14) .
C207 H20N 0.9900 .
C207 H20O 0.9900 .
C208 H20P 0.9800 .
C208 H20Q 0.9800 .
C208 H20R 0.9800 .
C209 N201 1.508(13) .
C209 C210 1.558(15) .
C209 H20S 0.9900 .
C209 H20T 0.9900 .
C210 C211 1.509(14) .
C210 H21C 0.9900 .
C210 H21D 0.9900 .
C211 C212 1.500(15) .
C211 H21E 0.9900 .
C211 H21F 0.9900 .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C212 H21I 0.9800 .
C213 N201 1.516(13) .
C213 C214 1.540(15) .
C213 H21J 0.9900 .
C213 H21K 0.9900 .
C214 C215 1.507(15) .
C214 H21L 0.9900 .
C214 H21M 0.9900 .
C215 C216 1.499(15) .
C215 H21N 0.9900 .
C215 H21O 0.9900 .
C216 H21P 0.9800 .
C216 H21Q 0.9800 .
C216 H21R 0.9800 .
