#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179880 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017697.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_7017697
loop_
_publ_author_name
'Taylor, Peter G.'
'Bassindale, Alan R.'
'El Aziz, Youssef'
'Pourny, Manuel'
'Stevenson, Richard'
'Hursthouse, Michael B.'
'Coles, Simon J.'
_publ_section_title
;
 Further studies of fluoride ion entrapment in octasilsesquioxane cages;
 X-ray crystal structure studies and factors that affect their formation.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2048
_journal_page_last               2059
_journal_paper_doi               10.1039/c1dt11340b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C64 H68 Cl8 F N O12 Si8'
_chemical_formula_sum            'C64 H68 Cl8 F N O12 Si8'
_chemical_formula_weight         1570.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.431(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2513(11)
_cell_length_b                   21.4772(9)
_cell_length_c                   12.7007(5)
_cell_measurement_reflns_used    11587
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     7230.2(5)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39431
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9418
_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    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         12430
_refine_ls_number_restraints     877
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2399
_refine_ls_R_factor_gt           0.1427
_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)+(0.0000P)²+100.9870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2777
_reflns_number_gt                6506
_reflns_number_total             12430
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11340b.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7017697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.0532(3) 0.4971(5) 0.3649(7) 0.031(2) Uani 1 1 d U . .
C12 C 0.0531(4) 0.5495(5) 0.4273(8) 0.045(3) Uani 1 1 d U . .
H12 H 0.0423 0.5881 0.3928 0.054 Uiso 1 1 calc R . .
C13 C 0.0684(4) 0.5474(6) 0.5396(9) 0.053(3) Uani 1 1 d U . .
H13 H 0.0670 0.5840 0.5808 0.063 Uiso 1 1 calc R . .
C14 C 0.0851(4) 0.4935(5) 0.5905(8) 0.042(2) Uani 1 1 d U . .
C15 C 0.0862(4) 0.4389(5) 0.5316(9) 0.052(3) Uani 1 1 d U . .
H15 H 0.0981 0.4010 0.5670 0.062 Uiso 1 1 calc R . .
C16 C 0.0694(4) 0.4415(5) 0.4198(9) 0.047(3) Uani 1 1 d U . .
H16 H 0.0689 0.4042 0.3791 0.056 Uiso 1 1 calc R . .
C21 C 0.1683(3) 0.5049(4) 0.0874(7) 0.034(2) Uani 1 1 d U . .
C22 C 0.1957(4) 0.5593(5) 0.0968(8) 0.039(3) Uani 1 1 d U . .
H22 H 0.1780 0.5969 0.0737 0.046 Uiso 1 1 calc R . .
C23 C 0.2471(4) 0.5629(5) 0.1377(9) 0.047(3) Uani 1 1 d U . .
H23 H 0.2643 0.6017 0.1432 0.057 Uiso 1 1 calc R . .
C24 C 0.2727(4) 0.5085(5) 0.1702(9) 0.052(3) Uani 1 1 d U . .
C25 C 0.2479(4) 0.4513(5) 0.1574(10) 0.052(3) Uani 1 1 d U . .
H25 H 0.2659 0.4135 0.1768 0.063 Uiso 1 1 calc R . .
C26 C 0.1970(4) 0.4514(5) 0.1162(9) 0.045(3) Uani 1 1 d U . .
H26 H 0.1800 0.4124 0.1065 0.054 Uiso 1 1 calc R . .
C31 C -0.0538(4) 0.3252(4) 0.1334(8) 0.034(2) Uani 1 1 d U . .
C32 C -0.0862(5) 0.2840(5) 0.0677(9) 0.061(4) Uani 1 1 d U . .
H32 H -0.0968 0.2930 -0.0074 0.073 Uiso 1 1 calc R . .
C33 C -0.1040(5) 0.2294(5) 0.1073(9) 0.064(4) Uani 1 1 d U . .
H33 H -0.1262 0.2020 0.0601 0.077 Uiso 1 1 calc R . .
C34 C -0.0887(5) 0.2171(4) 0.2142(9) 0.048(3) Uani 1 1 d U . .
C35 C -0.0569(5) 0.2557(5) 0.2837(10) 0.062(4) Uani 1 1 d U . .
H35 H -0.0471 0.2465 0.3588 0.075 Uiso 1 1 calc R . .
C36 C -0.0393(4) 0.3091(5) 0.2421(9) 0.047(3) Uani 1 1 d U . .
H36 H -0.0164 0.3355 0.2899 0.056 Uiso 1 1 calc R . .
C41 C 0.0590(3) 0.3325(4) -0.1441(7) 0.028(2) Uani 1 1 d U . .
C42 C 0.0857(4) 0.2876(4) -0.0768(8) 0.031(2) Uani 1 1 d U . .
H42 H 0.0917 0.2928 -0.0006 0.037 Uiso 1 1 calc R . .
C43 C 0.1040(4) 0.2354(5) -0.1174(8) 0.041(3) Uani 1 1 d U . .
H43 H 0.1215 0.2046 -0.0692 0.049 Uiso 1 1 calc R . .
C44 C 0.0971(4) 0.2274(4) -0.2273(8) 0.038(3) Uani 1 1 d U . .
C45 C 0.0713(5) 0.2706(6) -0.2955(9) 0.068(4) Uani 1 1 d U . .
H45 H 0.0661 0.2655 -0.3716 0.082 Uiso 1 1 calc R . .
C46 C 0.0524(4) 0.3228(5) -0.2534(9) 0.056(3) Uani 1 1 d U . .
H46 H 0.0342 0.3529 -0.3021 0.067 Uiso 1 1 calc R . .
O1 O 0.0825(2) 0.4997(3) 0.1651(4) 0.0288(13) Uani 1 1 d U . .
O2 O 0.0840(2) 0.4400(3) -0.0216(5) 0.0336(16) Uani 1 1 d U . .
O3 O 0.0820(2) 0.5663(3) -0.0162(5) 0.0317(16) Uani 1 1 d U . .
O4 O 0.0023(3) 0.3739(3) -0.0033(5) 0.0327(14) Uani 1 1 d U . .
O5 O 0.0010(2) 0.4344(3) 0.1826(5) 0.0324(16) Uani 1 1 d U . .
O6 O -0.0006(2) 0.5604(3) 0.1867(5) 0.0317(16) Uani 1 1 d U . .
F1 F 0.0000 0.5000 0.0000 0.0381(18) Uani 1 2 d S . .
Si1 Si 0.03263(10) 0.49779(12) 0.21489(19) 0.0301(6) Uani 1 1 d U . .
Si2 Si 0.09863(10) 0.50250(12) 0.04968(19) 0.0295(6) Uani 1 1 d U . .
Si3 Si -0.03121(11) 0.39674(11) 0.0797(2) 0.0310(7) Uani 1 1 d U . .
Si4 Si 0.03461(11) 0.40136(12) -0.0855(2) 0.0312(7) Uani 1 1 d U . .
Cl17 Cl 0.10552(12) 0.49147(17) 0.7313(2) 0.0646(9) Uani 1 1 d . . .
Cl27 Cl 0.33678(13) 0.51174(18) 0.2290(4) 0.0949(14) Uani 1 1 d . . .
Cl37 Cl -0.11291(13) 0.15052(13) 0.2644(2) 0.0620(9) Uani 1 1 d . . .
Cl47 Cl 0.12101(13) 0.16085(13) -0.2766(2) 0.0576(9) Uani 1 1 d . . .
C51 C 0.4552(5) -0.1275(6) 0.7116(9) 0.052(3) Uani 1 1 d U . .
C52 C 0.4203(5) -0.1114(6) 0.6189(11) 0.073(4) Uani 1 1 d U . .
H52 H 0.4030 -0.0729 0.6159 0.087 Uiso 1 1 calc R . .
C53 C 0.4099(6) -0.1506(7) 0.5297(12) 0.085(4) Uani 1 1 d U . .
H53 H 0.3858 -0.1384 0.4664 0.102 Uiso 1 1 calc R . .
C54 C 0.4340(6) -0.2062(6) 0.5318(12) 0.071(4) Uani 1 1 d U . .
C55 C 0.4681(6) -0.2248(6) 0.6256(12) 0.075(4) Uani 1 1 d U . .
H55 H 0.4849 -0.2637 0.6289 0.090 Uiso 1 1 calc R . .
C56 C 0.4771(5) -0.1852(5) 0.7138(11) 0.067(4) Uani 1 1 d U . .
H56 H 0.4995 -0.1986 0.7789 0.080 Uiso 1 1 calc R . .
C61 C 0.6349(5) -0.1129(5) 0.9607(11) 0.056(3) Uani 1 1 d U . .
C62 C 0.6332(5) -0.1500(6) 0.8706(11) 0.067(4) Uani 1 1 d U . .
H62 H 0.6028 -0.1532 0.8160 0.080 Uiso 1 1 calc R . .
C63 C 0.6757(6) -0.1825(8) 0.8599(14) 0.096(5) Uani 1 1 d U . .
H63 H 0.6747 -0.2079 0.7982 0.115 Uiso 1 1 calc R . .
C64 C 0.7187(6) -0.1776(8) 0.9381(17) 0.104(6) Uani 1 1 d U . .
C65 C 0.7220(6) -0.1422(8) 1.0249(17) 0.112(6) Uani 1 1 d U . .
H65 H 0.7527 -0.1396 1.0788 0.135 Uiso 1 1 calc R . .
C66 C 0.6802(5) -0.1093(7) 1.0353(14) 0.082(4) Uani 1 1 d U . .
H66 H 0.6827 -0.0830 1.0965 0.098 Uiso 1 1 calc R . .
C71 C 0.6226(5) 0.1283(6) 0.9496(12) 0.061(3) Uani 1 1 d U . .
C72 C 0.6640(5) 0.1421(6) 1.0341(14) 0.081(4) Uani 1 1 d U . .
H72 H 0.6668 0.1219 1.1018 0.098 Uiso 1 1 calc R . .
C73 C 0.7021(5) 0.1850(6) 1.0234(16) 0.089(5) Uani 1 1 d U . .
H73 H 0.7291 0.1953 1.0828 0.107 Uiso 1 1 calc R . .
C74 C 0.6980(6) 0.2108(7) 0.9229(18) 0.094(5) Uani 1 1 d U . .
C75 C 0.6582(6) 0.2000(6) 0.8392(15) 0.087(5) Uani 1 1 d U . .
H75 H 0.6558 0.2206 0.7720 0.105 Uiso 1 1 calc R . .
C76 C 0.6209(5) 0.1587(6) 0.8523(13) 0.071(4) Uani 1 1 d U . .
H76 H 0.5933 0.1510 0.7927 0.085 Uiso 1 1 calc R . .
C81 C 0.4408(5) 0.1177(5) 0.7056(11) 0.059(3) Uani 1 1 d U . .
C82 C 0.4702(6) 0.1371(9) 0.6445(13) 0.127(7) Uani 1 1 d U . .
H82 H 0.5046 0.1249 0.6628 0.152 Uiso 1 1 calc R . .
C83 C 0.4532(7) 0.1757(10) 0.5516(13) 0.128(7) Uani 1 1 d U . .
H83 H 0.4760 0.1892 0.5099 0.154 Uiso 1 1 calc R . .
C84 C 0.4050(7) 0.1922(7) 0.5246(12) 0.080(4) Uani 1 1 d U . .
C85 C 0.3744(8) 0.1731(8) 0.5873(17) 0.130(6) Uani 1 1 d U . .
H85 H 0.3399 0.1850 0.5697 0.155 Uiso 1 1 calc R . .
C86 C 0.3927(7) 0.1362(8) 0.6771(16) 0.123(6) Uani 1 1 d U . .
H86 H 0.3702 0.1235 0.7201 0.148 Uiso 1 1 calc R . .
O7 O 0.5319(3) -0.0898(3) 0.8829(6) 0.053(2) Uani 1 1 d U . .
O8 O 0.5940(2) 0.0059(3) 0.9628(6) 0.0508(19) Uani 1 1 d U . .
O9 O 0.5236(3) 0.0900(3) 0.8713(6) 0.051(2) Uani 1 1 d U . .
O10 O 0.4623(3) -0.0045(3) 0.7829(6) 0.0533(19) Uani 1 1 d U . .
O11 O 0.5718(3) -0.0814(3) 1.0961(6) 0.049(2) Uani 1 1 d U . .
O12 O 0.5635(3) 0.0915(3) 1.0886(6) 0.0464(19) Uani 1 1 d U . .
F2 F 0.5000 0.0000 1.0000 0.057(2) Uani 1 2 d S . .
Si5 Si 0.47239(13) -0.07448(15) 0.8302(3) 0.0522(9) Uani 1 1 d U . .
Si6 Si 0.57841(12) -0.06664(15) 0.9760(3) 0.0505(9) Uani 1 1 d U . .
Si7 Si 0.57219(12) 0.07530(14) 0.9702(3) 0.0498(9) Uani 1 1 d U . .
Si8 Si 0.46569(13) 0.06783(15) 0.8236(3) 0.0512(9) Uani 1 1 d U . .
Cl57 Cl 0.42427(18) -0.25238(18) 0.4173(3) 0.1030(15) Uani 1 1 d . . .
Cl67 Cl 0.7710(2) -0.2192(4) 0.9191(7) 0.215(4) Uani 1 1 d . . .
Cl77 Cl 0.74463(19) 0.2635(2) 0.9080(6) 0.165(3) Uani 1 1 d . . .
Cl87 Cl 0.3843(2) 0.2412(2) 0.4123(4) 0.1264(19) Uani 1 1 d . . .
C101 C 0.3299(8) 0.5334(12) 0.843(2) 0.089(8) Uani 0.472(8) 1 d PDU A 1
H10A H 0.3401 0.5749 0.8216 0.107 Uiso 0.472(8) 1 calc PR A 1
H10B H 0.3289 0.5355 0.9203 0.107 Uiso 0.472(8) 1 calc PR A 1
C102 C 0.3697(7) 0.4859(15) 0.830(2) 0.105(9) Uani 0.472(8) 1 d PDU A 1
H10C H 0.3685 0.4550 0.8873 0.126 Uiso 0.472(8) 1 calc PR A 1
H10D H 0.3539 0.4649 0.7613 0.126 Uiso 0.472(8) 1 calc PR A 1
C103 C 0.4219(8) 0.4867(17) 0.828(2) 0.107(10) Uani 0.472(8) 1 d PDU A 1
H10E H 0.4347 0.4435 0.8386 0.129 Uiso 0.472(8) 1 calc PR A 1
H10F H 0.4247 0.5003 0.7555 0.129 Uiso 0.472(8) 1 calc PR A 1
C104 C 0.4525(5) 0.5235(13) 0.903(2) 0.22(2) Uani 0.472(8) 1 d PDU A 1
H10G H 0.4612 0.5018 0.9728 0.328 Uiso 0.472(8) 1 calc PR A 1
H10H H 0.4350 0.5624 0.9111 0.328 Uiso 0.472(8) 1 calc PR A 1
H10I H 0.4834 0.5327 0.8790 0.328 Uiso 0.472(8) 1 calc PR A 1
C105 C 0.2593(12) 0.4527(11) 0.7899(19) 0.075(8) Uani 0.472(8) 1 d PDU A 1
H10J H 0.2774 0.4238 0.7512 0.090 Uiso 0.472(8) 1 calc PR A 1
H10K H 0.2228 0.4494 0.7561 0.090 Uiso 0.472(8) 1 calc PR A 1
C106 C 0.2684(10) 0.4325(12) 0.9081(18) 0.081(8) Uani 0.472(8) 1 d PDU A 1
H10L H 0.2492 0.4600 0.9466 0.097 Uiso 0.472(8) 1 calc PR A 1
H10M H 0.3047 0.4368 0.9431 0.097 Uiso 0.472(8) 1 calc PR A 1
C107 C 0.2515(11) 0.3626(14) 0.917(3) 0.094(9) Uani 0.472(8) 1 d PDU A 1
H10N H 0.2689 0.3349 0.8755 0.113 Uiso 0.472(8) 1 calc PR A 1
H10O H 0.2602 0.3490 0.9941 0.113 Uiso 0.472(8) 1 calc PR A 1
C108 C 0.1976(12) 0.3596(17) 0.875(3) 0.085(12) Uani 0.472(8) 1 d PDU A 1
H10P H 0.1811 0.3921 0.9088 0.128 Uiso 0.472(8) 1 calc PR A 1
H10Q H 0.1851 0.3187 0.8908 0.128 Uiso 0.472(8) 1 calc PR A 1
H10R H 0.1898 0.3661 0.7964 0.128 Uiso 0.472(8) 1 calc PR A 1
C109 C 0.2761(9) 0.5264(13) 0.6530(15) 0.076(7) Uani 0.472(8) 1 d PDU A 1
H10S H 0.2851 0.5700 0.6401 0.092 Uiso 0.472(8) 1 calc PR A 1
H10T H 0.3026 0.4992 0.6360 0.092 Uiso 0.472(8) 1 calc PR A 1
C110 C 0.2277(10) 0.5115(17) 0.5775(18) 0.083(8) Uani 0.472(8) 1 d PDU A 1
H11A H 0.1999 0.5359 0.5955 0.100 Uiso 0.472(8) 1 calc PR A 1
H11B H 0.2199 0.4667 0.5809 0.100 Uiso 0.472(8) 1 calc PR A 1
C111 C 0.2349(10) 0.5301(16) 0.4569(17) 0.076(8) Uani 0.472(8) 1 d PDU A 1
H11C H 0.2450 0.5744 0.4567 0.091 Uiso 0.472(8) 1 calc PR A 1
H11D H 0.2623 0.5045 0.4398 0.091 Uiso 0.472(8) 1 calc PR A 1
C112 C 0.1910(14) 0.521(2) 0.378(2) 0.106(14) Uani 0.472(8) 1 d PDU A 1
H11E H 0.1714 0.4871 0.4003 0.158 Uiso 0.472(8) 1 calc PR A 1
H11F H 0.1995 0.5097 0.3095 0.158 Uiso 0.472(8) 1 calc PR A 1
H11G H 0.1709 0.5592 0.3682 0.158 Uiso 0.472(8) 1 calc PR A 1
C113 C 0.2392(8) 0.5644(9) 0.809(2) 0.045(6) Uani 0.472(8) 1 d PDU A 1
H11H H 0.2050 0.5551 0.7644 0.054 Uiso 0.472(8) 1 calc PR A 1
H11I H 0.2388 0.5562 0.8852 0.054 Uiso 0.472(8) 1 calc PR A 1
C114 C 0.2494(8) 0.6330(11) 0.797(2) 0.074(7) Uani 0.472(8) 1 d PDU A 1
H11J H 0.2590 0.6417 0.7282 0.089 Uiso 0.472(8) 1 calc PR A 1
H11K H 0.2766 0.6479 0.8581 0.089 Uiso 0.472(8) 1 calc PR A 1
C115 C 0.1981(10) 0.6640(14) 0.800(3) 0.096(9) Uani 0.472(8) 1 d PDU A 1
H11L H 0.1814 0.6405 0.8487 0.116 Uiso 0.472(8) 1 calc PR A 1
H11M H 0.2038 0.7072 0.8271 0.116 Uiso 0.472(8) 1 calc PR A 1
C116 C 0.1662(10) 0.6643(16) 0.691(2) 0.113(13) Uani 0.472(8) 1 d PDU A 1
H11N H 0.1428 0.6290 0.6821 0.170 Uiso 0.472(8) 1 calc PR A 1
H11O H 0.1873 0.6608 0.6382 0.170 Uiso 0.472(8) 1 calc PR A 1
H11P H 0.1470 0.7033 0.6786 0.170 Uiso 0.472(8) 1 calc PR A 1
N1 N 0.2766(7) 0.5189(10) 0.7759(14) 0.072(7) Uani 0.472(8) 1 d PDU A 1
C201 C 0.3234(9) 0.4850(13) 0.7588(17) 0.092(7) Uani 0.528(8) 1 d PDU A 2
H20A H 0.3227 0.4449 0.7203 0.111 Uiso 0.528(8) 1 calc PR A 2
H20B H 0.3352 0.5171 0.7144 0.111 Uiso 0.528(8) 1 calc PR A 2
C202 C 0.3623(8) 0.4798(15) 0.865(2) 0.128(10) Uani 0.528(8) 1 d PDU A 2
H20C H 0.3463 0.5047 0.9135 0.154 Uiso 0.528(8) 1 calc PR A 2
H20D H 0.3577 0.4361 0.8852 0.154 Uiso 0.528(8) 1 calc PR A 2
C203 C 0.4142(8) 0.4890(15) 0.913(2) 0.113(9) Uani 0.528(8) 1 d PDU A 2
H20E H 0.4200 0.5342 0.9070 0.135 Uiso 0.528(8) 1 calc PR A 2
H20F H 0.4177 0.4809 0.9915 0.135 Uiso 0.528(8) 1 calc PR A 2
C204 C 0.4550(9) 0.4606(11) 0.888(2) 0.136(13) Uani 0.528(8) 1 d PDU A 2
H20G H 0.4840 0.4629 0.9499 0.205 Uiso 0.528(8) 1 calc PR A 2
H20H H 0.4632 0.4817 0.8256 0.205 Uiso 0.528(8) 1 calc PR A 2
H20I H 0.4469 0.4168 0.8696 0.205 Uiso 0.528(8) 1 calc PR A 2
C205 C 0.2450(11) 0.4565(10) 0.829(2) 0.078(8) Uani 0.528(8) 1 d PDU A 2
H20J H 0.2096 0.4696 0.8228 0.093 Uiso 0.528(8) 1 calc PR A 2
H20K H 0.2629 0.4599 0.9061 0.093 Uiso 0.528(8) 1 calc PR A 2
C206 C 0.2455(12) 0.3888(10) 0.794(2) 0.089(7) Uani 0.528(8) 1 d PDU A 2
H20L H 0.2809 0.3751 0.8019 0.107 Uiso 0.528(8) 1 calc PR A 2
H20M H 0.2280 0.3851 0.7170 0.107 Uiso 0.528(8) 1 calc PR A 2
C207 C 0.2191(17) 0.3448(14) 0.864(4) 0.095(11) Uani 0.528(8) 1 d PDU A 2
H20N H 0.2345 0.3508 0.9415 0.115 Uiso 0.528(8) 1 calc PR A 2
H20O H 0.1828 0.3555 0.8506 0.115 Uiso 0.528(8) 1 calc PR A 2
C208 C 0.2246(13) 0.2813(13) 0.834(3) 0.138(14) Uani 0.528(8) 1 d PDU A 2
H20P H 0.2049 0.2740 0.7602 0.207 Uiso 0.528(8) 1 calc PR A 2
H20Q H 0.2123 0.2538 0.8842 0.207 Uiso 0.528(8) 1 calc PR A 2
H20R H 0.2602 0.2724 0.8382 0.207 Uiso 0.528(8) 1 calc PR A 2
C209 C 0.2358(9) 0.4999(12) 0.6451(15) 0.082(7) Uani 0.528(8) 1 d PDU A 2
H20S H 0.2381 0.4578 0.6146 0.098 Uiso 0.528(8) 1 calc PR A 2
H20T H 0.2003 0.5064 0.6488 0.098 Uiso 0.528(8) 1 calc PR A 2
C210 C 0.2484(12) 0.5461(15) 0.569(2) 0.112(8) Uani 0.528(8) 1 d PDU A 2
H21A H 0.2793 0.5328 0.5473 0.134 Uiso 0.528(8) 1 calc PR A 2
H21B H 0.2552 0.5869 0.6063 0.134 Uiso 0.528(8) 1 calc PR A 2
C211 C 0.2020(13) 0.5532(14) 0.462(2) 0.109(10) Uani 0.528(8) 1 d PDU A 2
H21C H 0.1708 0.5648 0.4847 0.131 Uiso 0.528(8) 1 calc PR A 2
H21D H 0.2099 0.5869 0.4156 0.131 Uiso 0.528(8) 1 calc PR A 2
C212 C 0.1941(14) 0.4980(18) 0.404(2) 0.114(14) Uani 0.528(8) 1 d PDU A 2
H21E H 0.2184 0.4949 0.3578 0.171 Uiso 0.528(8) 1 calc PR A 2
H21F H 0.1597 0.4975 0.3580 0.171 Uiso 0.528(8) 1 calc PR A 2
H21G H 0.1985 0.4626 0.4537 0.171 Uiso 0.528(8) 1 calc PR A 2
C213 C 0.2688(8) 0.5666(9) 0.812(2) 0.073(7) Uani 0.528(8) 1 d PDU A 2
H21H H 0.2865 0.5649 0.8896 0.088 Uiso 0.528(8) 1 calc PR A 2
H21I H 0.2879 0.5952 0.7754 0.088 Uiso 0.528(8) 1 calc PR A 2
C214 C 0.2163(10) 0.5931(12) 0.803(3) 0.106(9) Uani 0.528(8) 1 d PDU A 2
H21J H 0.1965 0.5674 0.8429 0.127 Uiso 0.528(8) 1 calc PR A 2
H21K H 0.1976 0.5969 0.7265 0.127 Uiso 0.528(8) 1 calc PR A 2
C215 C 0.2287(13) 0.6580(11) 0.857(2) 0.116(10) Uani 0.528(8) 1 d PDU A 2
H21L H 0.2238 0.6568 0.9313 0.139 Uiso 0.528(8) 1 calc PR A 2
H21M H 0.2645 0.6681 0.8605 0.139 Uiso 0.528(8) 1 calc PR A 2
C216 C 0.1975(16) 0.7050(14) 0.797(3) 0.166(17) Uani 0.528(8) 1 d PDU A 2
H21N H 0.2164 0.7279 0.7526 0.250 Uiso 0.528(8) 1 calc PR A 2
H21O H 0.1868 0.7338 0.8472 0.250 Uiso 0.528(8) 1 calc PR A 2
H21P H 0.1677 0.6858 0.7500 0.250 Uiso 0.528(8) 1 calc PR A 2
N2 N 0.2694(7) 0.5011(9) 0.7631(13) 0.069(6) Uani 0.528(8) 1 d PDU A 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'
Cl Cl 0.1484 0.1585 '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
C12 C11 C16 116.9(8) . .
C12 C11 Si1 122.9(8) . .
C16 C11 Si1 120.2(7) . .
C11 C12 C13 121.5(10) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 120.4(10) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.6(9) . .
C13 C14 Cl17 120.2(9) . .
C15 C14 Cl17 119.1(8) . .
C16 C15 C14 118.2(9) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C11 122.2(10) . .
C15 C16 H16 118.9 . .
C11 C16 H16 118.9 . .
C22 C21 C26 114.8(9) . .
C22 C21 Si2 123.3(7) . .
C26 C21 Si2 121.7(7) . .
C21 C22 C23 124.3(9) . .
C21 C22 H22 117.9 . .
C23 C22 H22 117.9 . .
C24 C23 C22 117.7(10) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C23 C24 C25 121.2(10) . .
C23 C24 Cl27 119.0(9) . .
C25 C24 Cl27 119.9(9) . .
C26 C25 C24 117.8(10) . .
C26 C25 H25 121.1 . .
C24 C25 H25 121.1 . .
C25 C26 C21 124.1(10) . .
C25 C26 H26 118.0 . .
C21 C26 H26 118.0 . .
C32 C31 C36 115.8(9) . .
C32 C31 Si3 122.1(8) . .
C36 C31 Si3 122.1(8) . .
C31 C32 C33 122.9(10) . .
C31 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C34 C33 C32 118.1(11) . .
C34 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
C33 C34 C35 122.1(10) . .
C33 C34 Cl37 118.1(9) . .
C35 C34 Cl37 119.7(8) . .
C34 C35 C36 118.6(10) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C31 C36 C35 122.5(10) . .
C31 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
C46 C41 C42 116.5(8) . .
C46 C41 Si4 123.6(7) . .
C42 C41 Si4 119.9(7) . .
C43 C42 C41 121.6(9) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 C43 C44 120.4(9) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C45 C44 C43 119.6(9) . .
C45 C44 Cl47 121.0(8) . .
C43 C44 Cl47 119.5(8) . .
C44 C45 C46 119.4(10) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C41 C46 C45 122.5(10) . .
C41 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
Si1 O1 Si2 140.9(4) . .
Si2 O2 Si4 140.4(4) . .
Si2 O3 Si3 140.4(4) . 3_565
Si3 O4 Si4 141.1(4) . .
Si1 O5 Si3 141.9(4) . .
Si1 O6 Si4 141.7(4) . 3_565
O5 Si1 O6 114.1(3) . .
O5 Si1 O1 111.6(3) . .
O6 Si1 O1 111.6(3) . .
O5 Si1 C11 105.6(4) . .
O6 Si1 C11 104.8(4) . .
O1 Si1 C11 108.6(4) . .
O3 Si2 O2 114.3(3) . .
O3 Si2 O1 113.4(3) . .
O2 Si2 O1 113.0(3) . .
O3 Si2 C21 105.0(4) . .
O2 Si2 C21 105.9(4) . .
O1 Si2 C21 104.1(4) . .
O5 Si3 O4 113.4(4) . .
O5 Si3 O3 113.3(3) . 3_565
O4 Si3 O3 111.4(4) . 3_565
O5 Si3 C31 106.5(4) . .
O4 Si3 C31 105.9(4) . .
O3 Si3 C31 105.6(4) 3_565 .
O6 Si4 O4 113.4(4) 3_565 .
O6 Si4 O2 113.0(3) 3_565 .
O4 Si4 O2 111.9(4) . .
O6 Si4 C41 106.2(4) 3_565 .
O4 Si4 C41 105.5(4) . .
O2 Si4 C41 106.0(4) . .
C52 C51 C56 117.1(12) . .
C52 C51 Si5 122.4(10) . .
C56 C51 Si5 120.6(10) . .
C51 C52 C53 121.2(13) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C54 C53 C52 120.7(15) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C54 C55 119.5(13) . .
C53 C54 Cl57 120.6(13) . .
C55 C54 Cl57 119.8(11) . .
C54 C55 C56 118.5(13) . .
C54 C55 H55 120.8 . .
C56 C55 H55 120.8 . .
C51 C56 C55 122.9(14) . .
C51 C56 H56 118.6 . .
C55 C56 H56 118.6 . .
C66 C61 C62 117.1(12) . .
C66 C61 Si6 121.7(10) . .
C62 C61 Si6 121.2(10) . .
C61 C62 C63 120.1(14) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 119.4(15) . .
C64 C63 H63 120.3 . .
C62 C63 H63 120.3 . .
C65 C64 C63 122.3(16) . .
C65 C64 Cl67 120.6(16) . .
C63 C64 Cl67 117.0(15) . .
C64 C65 C66 118.6(17) . .
C64 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
C65 C66 C61 122.5(15) . .
C65 C66 H66 118.8 . .
C61 C66 H66 118.8 . .
C76 C71 C72 116.0(12) . .
C76 C71 Si7 122.9(11) . .
C72 C71 Si7 121.1(11) . .
C71 C72 C73 122.8(15) . .
C71 C72 H72 118.6 . .
C73 C72 H72 118.6 . .
C74 C73 C72 116.7(16) . .
C74 C73 H73 121.7 . .
C72 C73 H73 121.7 . .
C75 C74 C73 122.7(15) . .
C75 C74 Cl77 119.8(16) . .
C73 C74 Cl77 117.3(15) . .
C74 C75 C76 119.5(16) . .
C74 C75 H75 120.3 . .
C76 C75 H75 120.3 . .
C75 C76 C71 122.2(15) . .
C75 C76 H76 118.9 . .
C71 C76 H76 118.9 . .
C82 C81 C86 116.2(15) . .
C82 C81 Si8 120.6(12) . .
C86 C81 Si8 123.1(11) . .
C81 C82 C83 123.4(16) . .
C81 C82 H82 118.3 . .
C83 C82 H82 118.3 . .
C84 C83 C82 118.7(16) . .
C84 C83 H83 120.7 . .
C82 C83 H83 120.7 . .
C83 C84 C85 118.6(16) . .
C83 C84 Cl87 118.9(14) . .
C85 C84 Cl87 122.5(14) . .
C84 C85 C86 120.6(18) . .
C84 C85 H85 119.7 . .
C86 C85 H85 119.7 . .
C81 C86 C85 122.5(18) . .
C81 C86 H86 118.8 . .
C85 C86 H86 118.8 . .
Si6 O7 Si5 141.2(5) . .
Si7 O8 Si6 140.1(4) . .
Si8 O9 Si7 140.8(5) . .
Si5 O10 Si8 140.7(5) . .
Si6 O11 Si8 141.6(5) . 3_657
Si7 O12 Si5 141.8(5) . 3_657
O10 Si5 O12 111.7(4) . 3_657
O10 Si5 O7 113.9(4) . .
O12 Si5 O7 112.5(4) 3_657 .
O10 Si5 C51 106.1(5) . .
O12 Si5 C51 107.6(5) 3_657 .
O7 Si5 C51 104.3(5) . .
O7 Si6 O11 113.3(4) . .
O7 Si6 O8 113.6(4) . .
O11 Si6 O8 111.9(4) . .
O7 Si6 C61 106.7(5) . .
O11 Si6 C61 105.6(5) . .
O8 Si6 C61 104.8(4) . .
O12 Si7 O8 112.8(4) . .
O12 Si7 O9 114.1(4) . .
O8 Si7 O9 112.2(4) . .
O12 Si7 C71 105.9(5) . .
O8 Si7 C71 105.4(5) . .
O9 Si7 C71 105.6(5) . .
O9 Si8 O11 114.2(4) . 3_657
O9 Si8 O10 112.0(4) . .
O11 Si8 O10 111.7(4) 3_657 .
O9 Si8 C81 106.0(5) . .
O11 Si8 C81 103.9(5) 3_657 .
O10 Si8 C81 108.2(5) . .
C102 C101 N1 114.2(18) . .
C102 C101 H10A 108.7 . .
N1 C101 H10A 108.7 . .
C102 C101 H10B 108.7 . .
N1 C101 H10B 108.7 . .
H10A C101 H10B 107.6 . .
C103 C102 C101 137(2) . .
C103 C102 H10C 102.9 . .
C101 C102 H10C 102.9 . .
C103 C102 H10D 102.9 . .
C101 C102 H10D 102.9 . .
H10C C102 H10D 105.1 . .
C104 C103 C102 117(2) . .
C104 C103 H10E 108.1 . .
C102 C103 H10E 108.1 . .
C104 C103 H10F 108.1 . .
C102 C103 H10F 108.1 . .
H10E C103 H10F 107.3 . .
C103 C104 H10G 109.5 . .
C103 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C103 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
N1 C105 C106 113.4(18) . .
N1 C105 H10J 108.9 . .
C106 C105 H10J 108.9 . .
N1 C105 H10K 108.9 . .
C106 C105 H10K 108.9 . .
H10J C105 H10K 107.7 . .
C105 C106 C107 111(2) . .
C105 C106 H10L 109.4 . .
C107 C106 H10L 109.4 . .
C105 C106 H10M 109.4 . .
C107 C106 H10M 109.4 . .
H10L C106 H10M 108.0 . .
C108 C107 C106 108(2) . .
C108 C107 H10N 110.2 . .
C106 C107 H10N 110.2 . .
C108 C107 H10O 110.2 . .
C106 C107 H10O 110.2 . .
H10N C107 H10O 108.5 . .
C107 C108 H10P 109.5 . .
C107 C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
C107 C108 H10R 109.5 . .
H10P C108 H10R 109.5 . .
H10Q C108 H10R 109.5 . .
C110 C109 N1 115.1(17) . .
C110 C109 H10S 108.5 . .
N1 C109 H10S 108.5 . .
C110 C109 H10T 108.5 . .
N1 C109 H10T 108.5 . .
H10S C109 H10T 107.5 . .
C109 C110 C111 105.7(17) . .
C109 C110 H11A 110.6 . .
C111 C110 H11A 110.6 . .
C109 C110 H11B 110.6 . .
C111 C110 H11B 110.6 . .
H11A C110 H11B 108.7 . .
C112 C111 C110 112(2) . .
C112 C111 H11C 109.3 . .
C110 C111 H11C 109.3 . .
C112 C111 H11D 109.3 . .
C110 C111 H11D 109.3 . .
H11C C111 H11D 107.9 . .
C111 C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C114 C113 N1 116.5(16) . .
C114 C113 H11H 108.2 . .
N1 C113 H11H 108.2 . .
C114 C113 H11I 108.2 . .
N1 C113 H11I 108.2 . .
H11H C113 H11I 107.3 . .
C113 C114 C115 103.2(19) . .
C113 C114 H11J 111.1 . .
C115 C114 H11J 111.1 . .
C113 C114 H11K 111.1 . .
C115 C114 H11K 111.1 . .
H11J C114 H11K 109.1 . .
C116 C115 C114 109(2) . .
C116 C115 H11L 109.9 . .
C114 C115 H11L 109.9 . .
C116 C115 H11M 109.9 . .
C114 C115 H11M 109.9 . .
H11L C115 H11M 108.3 . .
C115 C116 H11N 109.5 . .
C115 C116 H11O 109.5 . .
H11N C116 H11O 109.5 . .
C115 C116 H11P 109.5 . .
H11N C116 H11P 109.5 . .
H11O C116 H11P 109.5 . .
C105 N1 C113 108.6(17) . .
C105 N1 C101 113.8(18) . .
C113 N1 C101 108.7(16) . .
C105 N1 C109 106.4(16) . .
C113 N1 C109 110.6(17) . .
C101 N1 C109 108.7(16) . .
C202 C201 N2 117.9(17) . .
C202 C201 H20A 107.8 . .
N2 C201 H20A 107.8 . .
C202 C201 H20B 107.8 . .
N2 C201 H20B 107.8 . .
H20A C201 H20B 107.2 . .
C203 C202 C201 143(3) . .
C203 C202 H20C 101.2 . .
C201 C202 H20C 101.2 . .
C203 C202 H20D 101.2 . .
C201 C202 H20D 101.2 . .
H20C C202 H20D 104.5 . .
C204 C203 C202 128(2) . .
C204 C203 H20E 105.3 . .
C202 C203 H20E 105.3 . .
C204 C203 H20F 105.3 . .
C202 C203 H20F 105.3 . .
H20E C203 H20F 106.0 . .
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 . .
N2 C205 C206 114.1(19) . .
N2 C205 H20J 108.7 . .
C206 C205 H20J 108.7 . .
N2 C205 H20K 108.7 . .
C206 C205 H20K 108.7 . .
H20J C205 H20K 107.6 . .
C205 C206 C207 112(2) . .
C205 C206 H20L 109.2 . .
C207 C206 H20L 109.2 . .
C205 C206 H20M 109.2 . .
C207 C206 H20M 109.2 . .
H20L C206 H20M 107.9 . .
C208 C207 C206 110(3) . .
C208 C207 H20N 109.7 . .
C206 C207 H20N 109.7 . .
C208 C207 H20O 109.7 . .
C206 C207 H20O 109.7 . .
H20N C207 H20O 108.2 . .
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 . .
C210 C209 N2 116.0(16) . .
C210 C209 H20S 108.3 . .
N2 C209 H20S 108.3 . .
C210 C209 H20T 108.3 . .
N2 C209 H20T 108.3 . .
H20S C209 H20T 107.4 . .
C209 C210 C211 110.6(19) . .
C209 C210 H21A 109.5 . .
C211 C210 H21A 109.5 . .
C209 C210 H21B 109.5 . .
C211 C210 H21B 109.5 . .
H21A C210 H21B 108.1 . .
C212 C211 C210 111(2) . .
C212 C211 H21C 109.4 . .
C210 C211 H21C 109.4 . .
C212 C211 H21D 109.4 . .
C210 C211 H21D 109.4 . .
H21C C211 H21D 108.0 . .
C211 C212 H21E 109.5 . .
C211 C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C211 C212 H21G 109.5 . .
H21E C212 H21G 109.5 . .
H21F C212 H21G 109.5 . .
C214 C213 N2 114.2(16) . .
C214 C213 H21H 108.7 . .
N2 C213 H21H 108.7 . .
C214 C213 H21I 108.7 . .
N2 C213 H21I 108.7 . .
H21H C213 H21I 107.6 . .
C213 C214 C215 101.4(18) . .
C213 C214 H21J 111.5 . .
C215 C214 H21J 111.5 . .
C213 C214 H21K 111.5 . .
C215 C214 H21K 111.5 . .
H21J C214 H21K 109.3 . .
C216 C215 C214 111(2) . .
C216 C215 H21L 109.4 . .
C214 C215 H21L 109.4 . .
C216 C215 H21M 109.4 . .
C214 C215 H21M 109.4 . .
H21L C215 H21M 108.0 . .
C215 C216 H21N 109.5 . .
C215 C216 H21O 109.5 . .
H21N C216 H21O 109.5 . .
C215 C216 H21P 109.5 . .
H21N C216 H21P 109.5 . .
H21O C216 H21P 109.5 . .
C201 N2 C205 115.2(17) . .
C201 N2 C213 108.8(16) . .
C205 N2 C213 107.7(16) . .
C201 N2 C209 108.5(15) . .
C205 N2 C209 106.4(16) . .
C213 N2 C209 110.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.378(13) .
C11 C16 1.402(13) .
C11 Si1 1.857(9) .
C12 C13 1.391(14) .
C12 H12 0.9500 .
C13 C14 1.352(14) .
C13 H13 0.9500 .
C14 C15 1.395(15) .
C14 Cl17 1.745(10) .
C15 C16 1.387(14) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.378(13) .
C21 C26 1.390(13) .
C21 Si2 1.849(9) .
C22 C23 1.378(14) .
C22 H22 0.9500 .
C23 C24 1.375(14) .
C23 H23 0.9500 .
C24 C25 1.392(15) .
C24 Cl27 1.735(11) .
C25 C26 1.366(14) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.383(14) .
C31 C36 1.388(13) .
C31 Si3 1.844(10) .
C32 C33 1.406(14) .
C32 H32 0.9500 .
C33 C34 1.351(14) .
C33 H33 0.9500 .
C34 C35 1.366(15) .
C34 Cl37 1.755(10) .
C35 C36 1.395(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.375(13) .
C41 C42 1.380(12) .
C41 Si4 1.847(9) .
C42 C43 1.374(13) .
C42 H42 0.9500 .
C43 C44 1.375(13) .
C43 H43 0.9500 .
C44 C45 1.351(14) .
C44 Cl47 1.747(9) .
C45 C46 1.390(14) .
C45 H45 0.9500 .
C46 H46 0.9500 .
O1 Si1 1.626(6) .
O1 Si2 1.627(6) .
O2 Si2 1.617(7) .
O2 Si4 1.627(7) .
O3 Si2 1.615(6) .
O3 Si3 1.637(7) 3_565
O4 Si3 1.622(7) .
O4 Si4 1.625(7) .
O5 Si1 1.613(7) .
O5 Si3 1.612(7) .
O6 Si1 1.613(6) .
O6 Si4 1.623(6) 3_565
Si3 O3 1.637(7) 3_565
Si4 O6 1.623(6) 3_565
C51 C52 1.374(17) .
C51 C56 1.375(16) .
C51 Si5 1.859(12) .
C52 C53 1.386(17) .
C52 H52 0.9500 .
C53 C54 1.360(19) .
C53 H53 0.9500 .
C54 C55 1.388(19) .
C54 Cl57 1.729(13) .
C55 C56 1.382(16) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C66 1.373(17) .
C61 C62 1.386(17) .
C61 Si6 1.880(12) .
C62 C63 1.386(18) .
C62 H62 0.9500 .
C63 C64 1.35(2) .
C63 H63 0.9500 .
C64 C65 1.32(2) .
C64 Cl67 1.745(15) .
C65 C66 1.375(19) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.389(18) .
C71 C72 1.398(18) .
C71 Si7 1.849(12) .
C72 C73 1.416(17) .
C72 H72 0.9500 .
C73 C74 1.37(2) .
C73 H73 0.9500 .
C74 C75 1.35(2) .
C74 Cl77 1.745(14) .
C75 C76 1.387(18) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C81 C82 1.306(19) .
C81 C86 1.336(19) .
C81 Si8 1.839(13) .
C82 C83 1.43(2) .
C82 H82 0.9500 .
C83 C84 1.33(2) .
C83 H83 0.9500 .
C84 C85 1.35(2) .
C84 Cl87 1.757(15) .
C85 C86 1.38(2) .
C85 H85 0.9500 .
C86 H86 0.9500 .
O7 Si6 1.599(8) .
O7 Si5 1.637(8) .
O8 Si7 1.616(8) .
O8 Si6 1.632(7) .
O9 Si8 1.626(8) .
O9 Si7 1.629(8) .
O10 Si5 1.617(8) .
O10 Si8 1.634(8) .
O11 Si6 1.609(8) .
O11 Si8 1.628(8) 3_657
O12 Si7 1.614(8) .
O12 Si5 1.619(8) 3_657
Si5 O12 1.619(8) 3_657
Si8 O11 1.628(8) 3_657
C101 C102 1.53(2) .
C101 N1 1.53(2) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.426(16) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.36(2) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 N1 1.52(2) .
C105 C106 1.53(2) .
C105 H10J 0.9900 .
C105 H10K 0.9900 .
C106 C107 1.58(3) .
C106 H10L 0.9900 .
C106 H10M 0.9900 .
C107 C108 1.45(4) .
C107 H10N 0.9900 .
C107 H10O 0.9900 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C108 H10R 0.9800 .
C109 C110 1.48(2) .
C109 N1 1.57(2) .
C109 H10S 0.9900 .
C109 H10T 0.9900 .
C110 C111 1.64(3) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.386(18) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C113 C114 1.51(2) .
C113 N1 1.54(2) .
C113 H11H 0.9900 .
C113 H11I 0.9900 .
C114 C115 1.55(3) .
C114 H11J 0.9900 .
C114 H11K 0.9900 .
C115 C116 1.45(2) .
C115 H11L 0.9900 .
C115 H11M 0.9900 .
C116 H11N 0.9800 .
C116 H11O 0.9800 .
C116 H11P 0.9800 .
C201 C202 1.51(2) .
C201 N2 1.52(2) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C203 1.418(16) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.371(17) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9800 .
C204 H20H 0.9800 .
C204 H20I 0.9800 .
C205 N2 1.52(2) .
C205 C206 1.52(2) .
C205 H20J 0.9900 .
C205 H20K 0.9900 .
C206 C207 1.57(3) .
C206 H20L 0.9900 .
C206 H20M 0.9900 .
C207 C208 1.43(4) .
C207 H20N 0.9900 .
C207 H20O 0.9900 .
C208 H20P 0.9800 .
C208 H20Q 0.9800 .
C208 H20R 0.9800 .
C209 C210 1.48(2) .
C209 N2 1.56(2) .
C209 H20S 0.9900 .
C209 H20T 0.9900 .
C210 C211 1.64(3) .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C212 1.39(2) .
C211 H21C 0.9900 .
C211 H21D 0.9900 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C212 H21G 0.9800 .
C213 C214 1.52(2) .
C213 N2 1.54(2) .
C213 H21H 0.9900 .
C213 H21I 0.9900 .
C214 C215 1.55(2) .
C214 H21J 0.9900 .
C214 H21K 0.9900 .
C215 C216 1.420(18) .
C215 H21L 0.9900 .
C215 H21M 0.9900 .
C216 H21N 0.9800 .
C216 H21O 0.9800 .
C216 H21P 0.9800 .
