# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1021968'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H194 N2 O32 Si16, 2(C H Cl3)'
_chemical_formula_sum            'C128 H196 Cl6 N2 O32 Si16'
_chemical_formula_weight         2937.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.975(4)
_cell_length_b                   21.227(7)
_cell_length_c                   34.042(10)
_cell_angle_alpha                87.099(7)
_cell_angle_beta                 82.157(6)
_cell_angle_gamma                83.536(6)
_cell_volume                     7802(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    196(2)
_cell_measurement_reflns_used    599
_cell_measurement_theta_min      4.463
_cell_measurement_theta_max      29.807

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      196(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38909
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_sigmaI/netI    0.6544
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             27089
_reflns_number_gt                4082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1964P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27089
_refine_ls_number_parameters     1641
_refine_ls_number_restraints     885
_refine_ls_R_factor_all          0.4307
_refine_ls_R_factor_gt           0.1564
_refine_ls_wR_factor_ref         0.4661
_refine_ls_wR_factor_gt          0.3682
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_restrained_S_all      0.779
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl4 Cl 0.1741(8) 1.1217(4) 0.6407(2) 0.196(3) Uiso 1 1 d . . .
Cl5 Cl 0.2519(11) 1.1628(6) 0.7063(3) 0.286(5) Uiso 1 1 d . . .
Cl6 Cl 0.1774(9) 1.0377(4) 0.7083(3) 0.217(4) Uiso 1 1 d . . .
C128 C 0.250(3) 1.0898(13) 0.6816(8) 0.170(10) Uiso 1 1 d . . .
H128 H 0.3368 1.0716 0.6720 0.205 Uiso 1 1 calc R . .
Cl1 Cl 0.5234(8) 0.6330(4) 0.6135(2) 0.212(4) Uiso 1 1 d D . .
Cl2 Cl 0.6203(11) 0.6142(7) 0.6853(3) 0.374(8) Uiso 1 1 d D . .
Cl3 Cl 0.3788(12) 0.6706(8) 0.6844(4) 0.411(9) Uiso 1 1 d D . .
C127 C 0.5288(14) 0.6702(8) 0.6585(4) 0.258(16) Uiso 1 1 d D . .
H127 H 0.5596 0.7130 0.6549 0.309 Uiso 1 1 calc R . .
Si1 Si 0.2878(4) 0.7949(2) 0.19168(13) 0.0554(14) Uani 1 1 d . . .
Si2 Si 0.5568(5) 0.8345(2) 0.17636(16) 0.0668(15) Uani 1 1 d . . .
Si3 Si 0.5803(5) 0.7988(3) 0.09029(16) 0.0840(18) Uani 1 1 d . . .
Si4 Si 0.3086(5) 0.7585(3) 0.10372(15) 0.0734(16) Uani 1 1 d . . .
Si5 Si 0.4145(6) 0.6207(3) 0.12581(17) 0.0806(17) Uani 1 1 d . . .
Si6 Si 0.6842(5) 0.6603(3) 0.11227(18) 0.0882(18) Uani 1 1 d . . .
Si7 Si 0.6619(4) 0.6979(2) 0.19965(15) 0.0626(14) Uani 1 1 d . . .
Si8 Si 0.3912(4) 0.6584(2) 0.21517(13) 0.0554(13) Uani 1 1 d . . .
Si9 Si 0.5674(8) 0.8600(3) 0.76753(17) 0.105(2) Uani 1 1 d . . .
Si10 Si 0.3090(14) 0.8132(9) 0.7945(4) 0.234(8) Uani 1 1 d D . .
Si11 Si 0.3310(12) 0.8365(7) 0.8825(3) 0.216(7) Uani 1 1 d D . .
Si12 Si 0.5839(8) 0.8850(3) 0.85602(19) 0.114(2) Uani 1 1 d . . .
Si13 Si 0.4494(11) 0.6993(4) 0.8934(2) 0.141(3) Uani 1 1 d D . .
Si14 Si 0.4300(12) 0.6771(4) 0.8044(3) 0.152(4) Uani 1 1 d D . .
Si15 Si 0.6912(11) 0.7218(4) 0.7793(2) 0.146(3) Uani 1 1 d D . .
Si16 Si 0.7009(9) 0.7497(5) 0.8693(3) 0.147(3) Uani 1 1 d D . .
O1 O 0.4294(9) 0.8227(4) 0.2985(3) 0.062(2) Uani 1 1 d U . .
O2 O 0.1226(9) 0.9800(4) 0.3220(3) 0.063(2) Uani 1 1 d U . .
O3 O 0.4476(9) 1.0132(4) 0.6248(3) 0.063(2) Uani 1 1 d U . .
O4 O 0.5583(10) 0.8020(5) 0.6237(3) 0.080(2) Uani 1 1 d U . .
O5 O 0.5931(9) 0.7729(4) 0.4299(3) 0.0575(18) Uani 1 1 d U . .
O6 O 0.4540(8) 0.7364(4) 0.4923(3) 0.0530(18) Uani 1 1 d U . .
O7 O 0.1104(8) 1.0309(4) 0.4654(3) 0.0510(18) Uani 1 1 d U . .
O8 O 0.2896(8) 1.0724(4) 0.4945(3) 0.0507(17) Uani 1 1 d U . .
O9 O 0.7051(9) 0.6690(5) 0.1568(3) 0.072(3) Uani 1 1 d . . .
O10 O 0.6346(9) 0.7739(4) 0.1955(3) 0.066(3) Uani 1 1 d . . .
O11 O 0.5852(9) 0.8339(5) 0.1295(3) 0.068(3) Uani 1 1 d . . .
O12 O 0.6655(10) 0.7294(6) 0.0886(3) 0.081(3) Uani 1 1 d . . .
O13 O 0.4382(11) 0.7865(6) 0.0879(3) 0.091(4) Uani 1 1 d . . .
O14 O 0.2583(9) 0.7870(5) 0.1473(3) 0.069(3) Uani 1 1 d . . .
O15 O 0.3878(9) 0.6227(5) 0.1726(4) 0.085(4) Uani 1 1 d . . .
O16 O 0.3073(9) 0.7263(5) 0.2146(3) 0.059(3) Uani 1 1 d . . .
O17 O 0.3311(11) 0.6843(7) 0.1085(3) 0.092(4) Uani 1 1 d . . .
O18 O 0.5325(9) 0.6685(5) 0.2185(3) 0.068(3) Uani 1 1 d . . .
O19 O 0.7311(14) 0.7278(6) 0.8264(6) 0.156(6) Uani 1 1 d . . .
O20 O 0.6490(16) 0.7921(6) 0.7615(3) 0.142(6) Uani 1 1 d . . .
O21 O 0.5940(11) 0.8889(5) 0.8074(4) 0.100(4) Uani 1 1 d . . .
O22 O 0.4272(14) 0.6730(6) 0.8507(5) 0.135(5) Uani 1 1 d . . .
O23 O 0.580(2) 0.7167(8) 0.8916(4) 0.138(6) Uani 1 1 d . . .
O24 O 0.294(2) 0.8334(12) 0.8392(5) 0.31(2) Uani 1 1 d D . .
O25 O 0.4392(15) 0.8765(7) 0.8753(4) 0.126(5) Uani 1 1 d . . .
O26 O 0.375(2) 0.7630(11) 0.9007(5) 0.201(9) Uani 1 1 d . . .
O27 O 0.336(2) 0.7397(10) 0.7948(5) 0.202(9) Uani 1 1 d . . .
O28 O 0.4232(18) 0.8497(7) 0.7725(4) 0.143(6) Uani 1 1 d . . .
O29 O 0.5641(11) 0.6253(6) 0.1122(3) 0.098(4) Uani 1 1 d . . .
O30 O 0.572(2) 0.6862(9) 0.7831(5) 0.155(7) Uani 1 1 d . . .
O31 O 0.6764(14) 0.8272(7) 0.8675(4) 0.124(5) Uani 1 1 d . . .
O32 O 0.4120(10) 0.8299(4) 0.1881(3) 0.063(3) Uani 1 1 d . . .
N1 N 0.2779(11) 0.9005(5) 0.3095(3) 0.0552(17) Uani 1 1 d U . .
N2 N 0.4942(11) 0.9061(6) 0.6282(3) 0.0749(19) Uani 1 1 d DU . .
C1 C 0.2082(14) 0.9443(7) 0.3341(4) 0.0565(18) Uani 1 1 d U . .
C2 C 0.2313(13) 0.9455(6) 0.3765(4) 0.0503(17) Uani 1 1 d U . .
C3 C 0.1604(13) 0.9877(6) 0.4014(4) 0.049(2) Uani 1 1 d U . .
H3 H 0.0930 1.0141 0.3926 0.059 Uiso 1 1 calc R . .
C4 C 0.1877(13) 0.9914(6) 0.4394(4) 0.0478(17) Uani 1 1 d U . .
C5 C 0.2891(13) 0.9548(6) 0.4544(4) 0.0461(17) Uani 1 1 d U . .
C6 C 0.3378(13) 0.9597(6) 0.4920(4) 0.0467(17) Uani 1 1 d U . .
C7 C 0.3283(13) 1.0169(6) 0.5134(4) 0.0484(17) Uani 1 1 d U . .
C8 C 0.3660(13) 1.0153(6) 0.5498(4) 0.051(2) Uani 1 1 d U . .
H8 H 0.3579 1.0546 0.5626 0.061 Uiso 1 1 calc R . .
C9 C 0.4145(14) 0.9633(7) 0.5699(4) 0.0554(18) Uani 1 1 d U . .
C10 C 0.4540(15) 0.9644(7) 0.6075(5) 0.0627(19) Uani 1 1 d U . .
C11 C 0.5118(16) 0.8495(7) 0.6055(5) 0.0723(19) Uani 1 1 d U . .
C12 C 0.4773(14) 0.8473(7) 0.5663(4) 0.0601(18) Uani 1 1 d U . .
C13 C 0.4836(13) 0.7916(6) 0.5478(4) 0.056(2) Uani 1 1 d U . .
H13 H 0.5053 0.7527 0.5614 0.067 Uiso 1 1 calc R . .
C14 C 0.4588(13) 0.7916(6) 0.5100(4) 0.0512(18) Uani 1 1 d U . .
C15 C 0.4306(13) 0.8475(6) 0.4873(4) 0.0501(17) Uani 1 1 d U . .
C16 C 0.4268(13) 0.8525(6) 0.4443(4) 0.0489(17) Uani 1 1 d U . .
C17 C 0.4979(13) 0.8117(6) 0.4184(4) 0.0506(17) Uani 1 1 d U . .
C18 C 0.4816(13) 0.8155(6) 0.3766(4) 0.052(2) Uani 1 1 d U . .
H18 H 0.5336 0.7891 0.3581 0.063 Uiso 1 1 calc R . .
C19 C 0.3886(13) 0.8583(6) 0.3646(4) 0.0522(17) Uani 1 1 d U . .
C20 C 0.3716(14) 0.8592(7) 0.3233(4) 0.0560(18) Uani 1 1 d U . .
C21 C 0.3244(13) 0.9004(6) 0.3890(4) 0.0498(17) Uani 1 1 d U . .
C22 C 0.3505(13) 0.9030(6) 0.4288(4) 0.0477(17) Uani 1 1 d U . .
C23 C 0.3992(13) 0.9033(6) 0.5101(4) 0.0495(17) Uani 1 1 d U . .
C24 C 0.4319(13) 0.9054(6) 0.5488(4) 0.0546(17) Uani 1 1 d U . .
C25 C 0.6369(16) 0.7147(7) 0.4087(5) 0.064(2) Uani 1 1 d U . .
C26 C 0.7522(15) 0.7068(7) 0.3915(4) 0.069(2) Uani 1 1 d U . .
H26 H 0.8020 0.7409 0.3901 0.082 Uiso 1 1 calc R . .
C27 C 0.8005(16) 0.6508(7) 0.3758(5) 0.073(2) Uani 1 1 d U . .
H27 H 0.8859 0.6441 0.3659 0.088 Uiso 1 1 calc R . .
C28 C 0.7278(17) 0.6049(8) 0.3745(5) 0.081(2) Uani 1 1 d U . .
C29 C 0.6077(16) 0.6141(7) 0.3905(5) 0.074(2) Uani 1 1 d U . .
H29 H 0.5557 0.5814 0.3897 0.089 Uiso 1 1 calc R . .
C30 C 0.5609(15) 0.6691(7) 0.4076(4) 0.068(2) Uani 1 1 d U . .
H30 H 0.4764 0.6757 0.4187 0.082 Uiso 1 1 calc R . .
C31 C 0.7832(19) 0.5406(9) 0.3567(6) 0.099(3) Uani 1 1 d U . .
C32 C 0.9135(17) 0.5242(8) 0.3560(5) 0.106(3) Uani 1 1 d U . .
H32A H 0.9567 0.5380 0.3305 0.158 Uiso 1 1 calc R . .
H32B H 0.9308 0.4781 0.3597 0.158 Uiso 1 1 calc R . .
H32C H 0.9422 0.5452 0.3775 0.158 Uiso 1 1 calc R . .
C33 C 0.7290(17) 0.4878(8) 0.3820(5) 0.108(3) Uani 1 1 d U . .
H33A H 0.6744 0.5056 0.4049 0.163 Uiso 1 1 calc R . .
H33B H 0.7958 0.4587 0.3912 0.163 Uiso 1 1 calc R . .
H33C H 0.6813 0.4646 0.3663 0.163 Uiso 1 1 calc R . .
C34 C 0.7498(17) 0.5332(8) 0.3185(5) 0.107(3) Uani 1 1 d U . .
H34A H 0.6601 0.5430 0.3192 0.160 Uiso 1 1 calc R . .
H34B H 0.7741 0.4894 0.3105 0.160 Uiso 1 1 calc R . .
H34C H 0.7921 0.5622 0.2993 0.160 Uiso 1 1 calc R . .
C35 C 0.5217(14) 0.6774(7) 0.5045(4) 0.0540(19) Uani 1 1 d U . .
C36 C 0.6459(14) 0.6765(6) 0.5028(4) 0.056(2) Uani 1 1 d U . .
H36 H 0.6840 0.7139 0.4945 0.067 Uiso 1 1 calc R . .
C37 C 0.7201(14) 0.6205(6) 0.5132(4) 0.058(2) Uani 1 1 d U . .
H37 H 0.8078 0.6187 0.5103 0.070 Uiso 1 1 calc R . .
C38 C 0.6603(15) 0.5695(7) 0.5276(4) 0.060(2) Uani 1 1 d U . .
C39 C 0.5286(14) 0.5728(7) 0.5287(4) 0.058(2) Uani 1 1 d U . .
H39 H 0.4869 0.5366 0.5369 0.070 Uiso 1 1 calc R . .
C40 C 0.4630(14) 0.6284(6) 0.5180(4) 0.056(2) Uani 1 1 d U . .
H40 H 0.3753 0.6315 0.5202 0.067 Uiso 1 1 calc R . .
C41 C 0.7423(15) 0.5080(7) 0.5370(5) 0.065(2) Uani 1 1 d U . .
C42 C 0.8098(13) 0.4769(6) 0.4988(4) 0.066(3) Uani 1 1 d U . .
H42A H 0.7498 0.4724 0.4805 0.100 Uiso 1 1 calc R . .
H42B H 0.8501 0.4349 0.5055 0.100 Uiso 1 1 calc R . .
H42C H 0.8723 0.5036 0.4861 0.100 Uiso 1 1 calc R . .
C43 C 0.6602(13) 0.4579(6) 0.5618(4) 0.066(3) Uani 1 1 d U . .
H43A H 0.6239 0.4754 0.5874 0.098 Uiso 1 1 calc R . .
H43B H 0.7126 0.4184 0.5663 0.098 Uiso 1 1 calc R . .
H43C H 0.5940 0.4493 0.5469 0.098 Uiso 1 1 calc R . .
C44 C 0.8394(14) 0.5266(6) 0.5647(4) 0.069(3) Uani 1 1 d U . .
H44A H 0.7944 0.5460 0.5887 0.103 Uiso 1 1 calc R . .
H44B H 0.8917 0.5568 0.5501 0.103 Uiso 1 1 calc R . .
H44C H 0.8912 0.4883 0.5721 0.103 Uiso 1 1 calc R . .
C45 C 0.0688(15) 1.0894(7) 0.4494(4) 0.061(2) Uani 1 1 d U . .
C46 C 0.1468(16) 1.1229(7) 0.4231(4) 0.068(2) Uani 1 1 d U . .
H46 H 0.2277 1.1040 0.4139 0.081 Uiso 1 1 calc R . .
C47 C 0.1073(16) 1.1861(7) 0.4093(5) 0.077(2) Uani 1 1 d U . .
H47 H 0.1622 1.2103 0.3924 0.093 Uiso 1 1 calc R . .
C48 C -0.0221(18) 1.2121(8) 0.4222(5) 0.089(2) Uani 1 1 d U . .
C49 C -0.0899(17) 1.1773(7) 0.4499(5) 0.080(2) Uani 1 1 d U . .
H49 H -0.1681 1.1972 0.4609 0.096 Uiso 1 1 calc R . .
C50 C -0.0570(15) 1.1149(7) 0.4639(4) 0.069(2) Uani 1 1 d U . .
H50 H -0.1121 1.0916 0.4813 0.083 Uiso 1 1 calc R . .
C51 C -0.0737(13) 1.2768(7) 0.4053(4) 0.113(3) Uani 1 1 d DU . .
C52 C -0.0227(15) 1.2891(8) 0.3627(4) 0.123(3) Uani 1 1 d DU . .
H52A H 0.0627 1.2994 0.3612 0.184 Uiso 1 1 calc R . .
H52B H -0.0733 1.3247 0.3515 0.184 Uiso 1 1 calc R . .
H52C H -0.0242 1.2511 0.3476 0.184 Uiso 1 1 calc R . .
C53 C -0.2144(12) 1.2803(8) 0.4091(5) 0.122(3) Uani 1 1 d DU . .
H53A H -0.2398 1.2781 0.3827 0.183 Uiso 1 1 calc R . .
H53B H -0.2510 1.3203 0.4209 0.183 Uiso 1 1 calc R . .
H53C H -0.2427 1.2446 0.4259 0.183 Uiso 1 1 calc R . .
C54 C -0.0351(15) 1.3215(8) 0.4326(4) 0.120(3) Uani 1 1 d DU . .
H54A H -0.1039 1.3541 0.4400 0.180 Uiso 1 1 calc R . .
H54B H 0.0360 1.3416 0.4192 0.180 Uiso 1 1 calc R . .
H54C H -0.0123 1.2980 0.4565 0.180 Uiso 1 1 calc R . .
C55 C 0.1977(14) 1.1149(6) 0.5189(4) 0.0518(19) Uani 1 1 d U . .
C56 C 0.2032(13) 1.1779(6) 0.5040(4) 0.054(2) Uani 1 1 d U . .
H56 H 0.2625 1.1896 0.4826 0.065 Uiso 1 1 calc R . .
C57 C 0.1106(13) 1.2228(7) 0.5242(4) 0.055(2) Uani 1 1 d U . .
H57 H 0.1102 1.2665 0.5166 0.066 Uiso 1 1 calc R . .
C58 C 0.0223(14) 1.2048(7) 0.5542(4) 0.0553(19) Uani 1 1 d U . .
C59 C 0.0234(13) 1.1426(6) 0.5642(4) 0.051(2) Uani 1 1 d U . .
H59 H -0.0394 1.1295 0.5840 0.062 Uiso 1 1 calc R . .
C60 C 0.1125(13) 1.0963(6) 0.5469(4) 0.050(2) Uani 1 1 d U . .
H60 H 0.1117 1.0528 0.5550 0.060 Uiso 1 1 calc R . .
C61 C -0.0798(14) 1.2548(7) 0.5742(5) 0.062(2) Uani 1 1 d U . .
C62 C -0.1997(14) 1.2473(7) 0.5562(4) 0.071(3) Uani 1 1 d U . .
H62A H -0.1834 1.2511 0.5272 0.106 Uiso 1 1 calc R . .
H62B H -0.2647 1.2805 0.5659 0.106 Uiso 1 1 calc R . .
H62C H -0.2269 1.2055 0.5641 0.106 Uiso 1 1 calc R . .
C63 C -0.0436(13) 1.3222(6) 0.5645(4) 0.060(3) Uani 1 1 d U . .
H63A H -0.0244 1.3403 0.5886 0.090 Uiso 1 1 calc R . .
H63B H -0.1125 1.3487 0.5545 0.090 Uiso 1 1 calc R . .
H63C H 0.0293 1.3207 0.5443 0.090 Uiso 1 1 calc R . .
C64 C -0.0994(13) 1.2437(6) 0.6207(4) 0.063(3) Uani 1 1 d U . .
H64A H -0.1058 1.1986 0.6272 0.095 Uiso 1 1 calc R . .
H64B H -0.1755 1.2687 0.6319 0.095 Uiso 1 1 calc R . .
H64C H -0.0289 1.2569 0.6318 0.095 Uiso 1 1 calc R . .
C65 C 0.2509(13) 0.9011(6) 0.2680(4) 0.053(2) Uani 1 1 d U . .
H65A H 0.3288 0.8921 0.2498 0.063 Uiso 1 1 calc R . .
H65B H 0.2116 0.9435 0.2605 0.063 Uiso 1 1 calc R . .
C66 C 0.1621(13) 0.8497(6) 0.2643(4) 0.052(2) Uani 1 1 d U . .
H66A H 0.1927 0.8094 0.2773 0.063 Uiso 1 1 calc R . .
H66B H 0.0785 0.8636 0.2778 0.063 Uiso 1 1 calc R . .
C67 C 0.1552(13) 0.8390(7) 0.2208(4) 0.054(3) Uani 1 1 d U . .
H67A H 0.1402 0.8811 0.2074 0.065 Uiso 1 1 calc R . .
H67B H 0.0816 0.8165 0.2196 0.065 Uiso 1 1 calc R . .
C68 C 0.5926(19) 0.9109(9) 0.1956(7) 0.141(5) Uani 1 1 d U . .
H68A H 0.5244 0.9443 0.1917 0.170 Uiso 1 1 calc R . .
H68B H 0.5963 0.9053 0.2245 0.170 Uiso 1 1 calc R . .
C69 C 0.718(2) 0.9338(10) 0.1749(8) 0.146(5) Uani 1 1 d U . .
H69 H 0.7141 0.9385 0.1457 0.175 Uiso 1 1 calc R . .
C70 C 0.8275(19) 0.8961(9) 0.1807(7) 0.148(5) Uani 1 1 d U . .
H70A H 0.8818 0.9214 0.1925 0.222 Uiso 1 1 calc R . .
H70B H 0.8694 0.8806 0.1552 0.222 Uiso 1 1 calc R . .
H70C H 0.8080 0.8600 0.1987 0.222 Uiso 1 1 calc R . .
C71 C 0.729(2) 0.9974(9) 0.1899(7) 0.149(5) Uani 1 1 d U . .
H71A H 0.7246 0.9947 0.2188 0.224 Uiso 1 1 calc R . .
H71B H 0.6619 1.0279 0.1822 0.224 Uiso 1 1 calc R . .
H71C H 0.8090 1.0116 0.1784 0.224 Uiso 1 1 calc R . .
C72 C 0.7786(16) 0.6808(11) 0.2336(7) 0.138(5) Uani 1 1 d U . .
H72A H 0.7368 0.6919 0.2604 0.166 Uiso 1 1 calc R . .
H72B H 0.7999 0.6343 0.2343 0.166 Uiso 1 1 calc R . .
C73 C 0.8840(19) 0.7061(12) 0.2289(7) 0.145(5) Uani 1 1 d U . .
H73 H 0.8728 0.7517 0.2198 0.174 Uiso 1 1 calc R . .
C74 C 0.9718(17) 0.6655(11) 0.1978(7) 0.150(5) Uani 1 1 d U . .
H74A H 0.9631 0.6834 0.1711 0.225 Uiso 1 1 calc R . .
H74B H 0.9500 0.6219 0.1999 0.225 Uiso 1 1 calc R . .
H74C H 1.0575 0.6657 0.2029 0.225 Uiso 1 1 calc R . .
C75 C 0.9647(16) 0.6964(11) 0.2645(7) 0.146(5) Uani 1 1 d U . .
H75A H 0.9169 0.7150 0.2884 0.220 Uiso 1 1 calc R . .
H75B H 1.0403 0.7172 0.2575 0.220 Uiso 1 1 calc R . .
H75C H 0.9864 0.6509 0.2696 0.220 Uiso 1 1 calc R . .
C76 C 0.3339(19) 0.6068(9) 0.2543(5) 0.111(4) Uani 1 1 d U . .
H76A H 0.2600 0.5903 0.2467 0.134 Uiso 1 1 calc R . .
H76B H 0.3974 0.5702 0.2563 0.134 Uiso 1 1 calc R . .
C77 C 0.298(2) 0.6340(10) 0.2962(6) 0.114(4) Uani 1 1 d U . .
H77 H 0.2290 0.6687 0.2951 0.136 Uiso 1 1 calc R . .
C78 C 0.2558(18) 0.5836(9) 0.3278(5) 0.117(4) Uani 1 1 d U . .
H78A H 0.1870 0.6027 0.3463 0.175 Uiso 1 1 calc R . .
H78B H 0.3248 0.5676 0.3423 0.175 Uiso 1 1 calc R . .
H78C H 0.2287 0.5484 0.3148 0.175 Uiso 1 1 calc R . .
C79 C 0.3970(18) 0.6586(10) 0.3118(5) 0.115(4) Uani 1 1 d U . .
H79A H 0.4179 0.6973 0.2967 0.173 Uiso 1 1 calc R . .
H79B H 0.4696 0.6269 0.3097 0.173 Uiso 1 1 calc R . .
H79C H 0.3712 0.6684 0.3398 0.173 Uiso 1 1 calc R . .
C80 C 0.3576(17) 0.5462(11) 0.1108(8) 0.228(8) Uani 1 1 d DU . .
H80A H 0.4043 0.5366 0.0844 0.274 Uiso 1 1 calc R . .
H80B H 0.3872 0.5122 0.1293 0.274 Uiso 1 1 calc R . .
C81 C 0.2267(18) 0.5359(8) 0.1078(6) 0.231(8) Uani 1 1 d DU . .
H81 H 0.1848 0.5632 0.0877 0.277 Uiso 1 1 calc R . .
C82 C 0.238(2) 0.4656(9) 0.1025(7) 0.232(8) Uani 1 1 d DU . .
H82A H 0.2679 0.4566 0.0746 0.348 Uiso 1 1 calc R . .
H82B H 0.1575 0.4499 0.1100 0.348 Uiso 1 1 calc R . .
H82C H 0.2975 0.4445 0.1193 0.348 Uiso 1 1 calc R . .
C83 C 0.1683(19) 0.5400(11) 0.1494(7) 0.233(8) Uani 1 1 d DU . .
H83A H 0.0840 0.5612 0.1502 0.349 Uiso 1 1 calc R . .
H83B H 0.2167 0.5644 0.1641 0.349 Uiso 1 1 calc R . .
H83C H 0.1656 0.4972 0.1615 0.349 Uiso 1 1 calc R . .
C84 C 0.827(2) 0.6165(16) 0.0848(7) 0.253(9) Uani 1 1 d DU . .
H84A H 0.9000 0.6383 0.0882 0.304 Uiso 1 1 calc R . .
H84B H 0.8394 0.5730 0.0966 0.304 Uiso 1 1 calc R . .
C85 C 0.820(2) 0.6123(10) 0.0412(6) 0.256(9) Uani 1 1 d DU . .
H85 H 0.7931 0.6522 0.0265 0.308 Uiso 1 1 calc R . .
C86 C 0.9468(17) 0.5801(15) 0.0278(7) 0.258(9) Uani 1 1 d DU . .
H86A H 0.9614 0.5411 0.0440 0.386 Uiso 1 1 calc R . .
H86B H 1.0091 0.6085 0.0308 0.386 Uiso 1 1 calc R . .
H86C H 0.9526 0.5695 -0.0001 0.386 Uiso 1 1 calc R . .
C87 C 0.745(2) 0.5583(15) 0.0417(8) 0.257(9) Uani 1 1 d DU . .
H87A H 0.6942 0.5548 0.0676 0.386 Uiso 1 1 calc R . .
H87B H 0.7995 0.5189 0.0369 0.386 Uiso 1 1 calc R . .
H87C H 0.6906 0.5656 0.0209 0.386 Uiso 1 1 calc R . .
C88 C 0.645(3) 0.8603(18) 0.0505(7) 0.323(12) Uani 1 1 d DU . .
H88A H 0.5939 0.9014 0.0541 0.387 Uiso 1 1 calc R . .
H88B H 0.7304 0.8665 0.0550 0.387 Uiso 1 1 calc R . .
C89 C 0.699(3) 0.8972(18) -0.0141(8) 0.326(12) Uani 1 1 d DU . .
H89A H 0.7068 0.8898 -0.0426 0.489 Uiso 1 1 calc R . .
H89B H 0.7803 0.9026 -0.0068 0.489 Uiso 1 1 calc R . .
H89C H 0.6424 0.9356 -0.0080 0.489 Uiso 1 1 calc R . .
C90 C 0.649(2) 0.8414(11) 0.0090(8) 0.326(12) Uani 1 1 d DU . .
H90 H 0.6894 0.7982 0.0019 0.391 Uiso 1 1 calc R . .
C91 C 0.515(2) 0.8563(18) 0.0039(9) 0.328(12) Uani 1 1 d DU . .
H91A H 0.5072 0.8836 -0.0199 0.492 Uiso 1 1 calc R . .
H91B H 0.4704 0.8782 0.0272 0.492 Uiso 1 1 calc R . .
H91C H 0.4787 0.8167 0.0012 0.492 Uiso 1 1 calc R . .
C92 C 0.204(2) 0.7865(15) 0.0680(6) 0.186(7) Uani 1 1 d U . .
H92A H 0.1895 0.8334 0.0687 0.224 Uiso 1 1 calc R . .
H92B H 0.2453 0.7757 0.0411 0.224 Uiso 1 1 calc R . .
C93 C 0.079(3) 0.7607(16) 0.0740(7) 0.190(7) Uani 1 1 d U . .
H93 H 0.0929 0.7138 0.0789 0.228 Uiso 1 1 calc R . .
C94 C -0.002(2) 0.7744(14) 0.0402(6) 0.192(7) Uani 1 1 d U . .
H94A H -0.0814 0.7971 0.0506 0.288 Uiso 1 1 calc R . .
H94B H -0.0157 0.7343 0.0294 0.288 Uiso 1 1 calc R . .
H94C H 0.0403 0.8005 0.0192 0.288 Uiso 1 1 calc R . .
C95 C -0.007(2) 0.7895(14) 0.1088(7) 0.192(7) Uani 1 1 d U . .
H95A H 0.0294 0.8243 0.1189 0.289 Uiso 1 1 calc R . .
H95B H -0.0210 0.7569 0.1299 0.289 Uiso 1 1 calc R . .
H95C H -0.0867 0.8057 0.0999 0.289 Uiso 1 1 calc R . .
C96 C 0.4886(12) 0.9042(8) 0.6738(3) 0.086(2) Uani 1 1 d DU . .
H96A H 0.4370 0.9415 0.6857 0.103 Uiso 1 1 calc R . .
H96B H 0.4573 0.8648 0.6860 0.103 Uiso 1 1 calc R . .
C97 C 0.6194(12) 0.9058(8) 0.6774(3) 0.093(3) Uani 1 1 d DU . .
H97A H 0.6536 0.9423 0.6622 0.111 Uiso 1 1 calc R . .
H97B H 0.6695 0.8660 0.6688 0.111 Uiso 1 1 calc R . .
C98 C 0.6115(15) 0.9133(8) 0.7225(4) 0.094(3) Uani 1 1 d DU . .
H98A H 0.5558 0.9530 0.7274 0.112 Uiso 1 1 calc R . .
H98B H 0.6948 0.9240 0.7260 0.112 Uiso 1 1 calc R . .
C99 C 0.152(2) 0.839(2) 0.7841(10) 0.466(17) Uani 1 1 d DU . .
H99A H 0.1009 0.8035 0.7920 0.559 Uiso 1 1 calc R . .
H99B H 0.1179 0.8745 0.8015 0.559 Uiso 1 1 calc R . .
C100 C 0.135(3) 0.8594(13) 0.7427(11) 0.466(17) Uani 1 1 d DU . .
H100 H 0.1707 0.8990 0.7319 0.560 Uiso 1 1 calc R . .
C101 C 0.181(3) 0.799(2) 0.7216(12) 0.467(17) Uani 1 1 d DU . .
H10A H 0.2585 0.8052 0.7045 0.700 Uiso 1 1 calc R . .
H10B H 0.1192 0.7890 0.7054 0.700 Uiso 1 1 calc R . .
H10C H 0.1954 0.7648 0.7412 0.700 Uiso 1 1 calc R . .
C102 C -0.002(3) 0.859(2) 0.7436(12) 0.466(17) Uani 1 1 d DU . .
H10D H -0.0270 0.8757 0.7182 0.699 Uiso 1 1 calc R . .
H10E H -0.0461 0.8848 0.7651 0.699 Uiso 1 1 calc R . .
H10F H -0.0234 0.8150 0.7480 0.699 Uiso 1 1 calc R . .
C103 C 0.174(3) 0.878(2) 0.9010(10) 0.393(14) Uani 1 1 d DU . .
H10G H 0.1361 0.8972 0.8780 0.472 Uiso 1 1 calc R . .
H10H H 0.1215 0.8457 0.9137 0.472 Uiso 1 1 calc R . .
C104 C 0.177(3) 0.9279(14) 0.9299(8) 0.393(14) Uani 1 1 d DU . .
H104 H 0.1726 0.9683 0.9135 0.471 Uiso 1 1 calc R . .
C105 C 0.296(2) 0.926(2) 0.9463(12) 0.393(14) Uani 1 1 d DU . .
H10I H 0.3646 0.9151 0.9253 0.590 Uiso 1 1 calc R . .
H10J H 0.2982 0.8930 0.9678 0.590 Uiso 1 1 calc R . .
H10K H 0.3035 0.9669 0.9567 0.590 Uiso 1 1 calc R . .
C106 C 0.064(2) 0.936(2) 0.9600(11) 0.393(14) Uani 1 1 d DU . .
H10L H 0.0388 0.8940 0.9687 0.590 Uiso 1 1 calc R . .
H10M H -0.0028 0.9609 0.9481 0.590 Uiso 1 1 calc R . .
H10N H 0.0829 0.9576 0.9828 0.590 Uiso 1 1 calc R . .
C107 C 0.404(3) 0.6381(12) 0.9339(4) 0.290(11) Uani 1 1 d DU . .
H10O H 0.3297 0.6195 0.9279 0.348 Uiso 1 1 calc R . .
H10P H 0.4717 0.6035 0.9346 0.348 Uiso 1 1 calc R . .
C108 C 0.376(2) 0.6677(10) 0.9732(7) 0.292(11) Uani 1 1 d DU . .
H108 H 0.3184 0.7078 0.9751 0.350 Uiso 1 1 calc R . .
C109 C 0.505(3) 0.6704(16) 0.9832(7) 0.294(11) Uani 1 1 d DU . .
H10Q H 0.5639 0.6443 0.9650 0.440 Uiso 1 1 calc R . .
H10R H 0.5091 0.6543 1.0105 0.440 Uiso 1 1 calc R . .
H10S H 0.5244 0.7145 0.9807 0.440 Uiso 1 1 calc R . .
C110 C 0.339(3) 0.6124(15) 0.9998(5) 0.293(11) Uani 1 1 d DU . .
H11A H 0.4081 0.5786 0.9984 0.439 Uiso 1 1 calc R . .
H11B H 0.2671 0.5964 0.9912 0.439 Uiso 1 1 calc R . .
H11C H 0.3181 0.6261 1.0272 0.439 Uiso 1 1 calc R . .
C111 C 0.796(2) 0.721(2) 0.9105(7) 0.374(14) Uani 1 1 d DU . .
H11D H 0.7598 0.7412 0.9354 0.449 Uiso 1 1 calc R . .
H11E H 0.7945 0.6742 0.9149 0.449 Uiso 1 1 calc R . .
C112 C 0.927(3) 0.7347(12) 0.9004(8) 0.374(14) Uani 1 1 d DU . .
H112 H 0.9288 0.7795 0.9079 0.449 Uiso 1 1 calc R . .
C113 C 1.015(2) 0.695(2) 0.9239(9) 0.373(14) Uani 1 1 d DU . .
H11F H 1.0890 0.6793 0.9062 0.560 Uiso 1 1 calc R . .
H11G H 0.9748 0.6592 0.9369 0.560 Uiso 1 1 calc R . .
H11H H 1.0387 0.7209 0.9442 0.560 Uiso 1 1 calc R . .
C114 C 0.971(3) 0.733(2) 0.8566(8) 0.375(14) Uani 1 1 d DU . .
H11I H 0.9822 0.7762 0.8461 0.563 Uiso 1 1 calc R . .
H11J H 0.9086 0.7161 0.8432 0.563 Uiso 1 1 calc R . .
H11K H 1.0493 0.7061 0.8519 0.563 Uiso 1 1 calc R . .
C115 C 0.6295(19) 0.9620(12) 0.8732(7) 0.207(7) Uani 1 1 d DU . .
H11L H 0.5975 0.9976 0.8562 0.249 Uiso 1 1 calc R . .
H11M H 0.5893 0.9690 0.9007 0.249 Uiso 1 1 calc R . .
C116 C 0.7656(19) 0.9633(9) 0.8720(6) 0.209(7) Uani 1 1 d DU . .
H116 H 0.8118 0.9261 0.8846 0.250 Uiso 1 1 calc R . .
C117 C 0.804(2) 0.9764(12) 0.8292(5) 0.210(7) Uani 1 1 d DU . .
H11N H 0.8735 1.0021 0.8259 0.316 Uiso 1 1 calc R . .
H11O H 0.7342 0.9996 0.8175 0.316 Uiso 1 1 calc R . .
H11P H 0.8286 0.9363 0.8158 0.316 Uiso 1 1 calc R . .
C118 C 0.770(2) 1.0267(11) 0.8886(6) 0.209(7) Uani 1 1 d DU . .
H11Q H 0.6928 1.0388 0.9058 0.314 Uiso 1 1 calc R . .
H11R H 0.7814 1.0585 0.8668 0.314 Uiso 1 1 calc R . .
H11S H 0.8397 1.0246 0.9041 0.314 Uiso 1 1 calc R . .
C119 C 0.399(3) 0.6016(10) 0.7878(8) 0.336(12) Uani 1 1 d DU . .
H11T H 0.3963 0.6067 0.7589 0.403 Uiso 1 1 calc R . .
H11U H 0.4722 0.5710 0.7914 0.403 Uiso 1 1 calc R . .
C120 C 0.288(2) 0.5710(10) 0.8053(7) 0.337(12) Uani 1 1 d DU . .
H120 H 0.2178 0.5959 0.7936 0.404 Uiso 1 1 calc R . .
C121 C 0.286(3) 0.5044(11) 0.7925(8) 0.336(12) Uani 1 1 d DU . .
H12A H 0.2321 0.5047 0.7718 0.504 Uiso 1 1 calc R . .
H12B H 0.2551 0.4780 0.8153 0.504 Uiso 1 1 calc R . .
H12C H 0.3702 0.4872 0.7820 0.504 Uiso 1 1 calc R . .
C122 C 0.256(3) 0.5785(14) 0.8488(7) 0.339(12) Uani 1 1 d DU . .
H12D H 0.2011 0.5481 0.8617 0.509 Uiso 1 1 d R . .
H12E H 0.2300 0.6205 0.8596 0.509 Uiso 1 1 d R . .
H12F H 0.3411 0.5647 0.8535 0.509 Uiso 1 1 d R . .
C123 C 0.832(2) 0.6845(10) 0.7455(8) 0.286(11) Uani 1 1 d DU . .
H12G H 0.8042 0.6687 0.7218 0.343 Uiso 1 1 calc R . .
H12H H 0.8876 0.7176 0.7365 0.343 Uiso 1 1 calc R . .
C124 C 0.904(2) 0.6308(11) 0.7656(5) 0.287(11) Uani 1 1 d DU . .
H124 H 0.9239 0.6379 0.7927 0.345 Uiso 1 1 calc R . .
C125 C 1.0105(17) 0.6156(11) 0.7338(9) 0.289(11) Uani 1 1 d DU . .
H12I H 1.0794 0.5921 0.7456 0.433 Uiso 1 1 calc R . .
H12J H 1.0369 0.6550 0.7210 0.433 Uiso 1 1 calc R . .
H12K H 0.9847 0.5896 0.7140 0.433 Uiso 1 1 calc R . .
C126 C 0.829(2) 0.5778(10) 0.7614(9) 0.288(11) Uani 1 1 d DU . .
H12L H 0.7415 0.5940 0.7635 0.432 Uiso 1 1 calc R . .
H12M H 0.8419 0.5453 0.7823 0.432 Uiso 1 1 calc R . .
H12N H 0.8552 0.5592 0.7354 0.432 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Cl4 C128 1.79(2) . ?
Cl5 C128 1.80(3) . ?
Cl6 C128 1.61(3) . ?
C128 H128 1.0000 . ?
Cl1 C127 1.771(10) . ?
Cl2 C127 1.766(10) . ?
Cl3 C127 1.758(10) . ?
C127 H127 1.0000 . ?
Si1 O14 1.609(10) . ?
Si1 O32 1.611(11) . ?
Si1 O16 1.624(10) . ?
Si1 C67 1.837(13) . ?
Si2 O11 1.582(10) . ?
Si2 O32 1.598(11) . ?
Si2 O10 1.621(10) . ?
Si2 C68 1.880(19) . ?
Si3 O11 1.572(10) . ?
Si3 O13 1.624(12) . ?
Si3 O12 1.653(13) . ?
Si3 C88 1.95(2) . ?
Si4 O17 1.570(14) . ?
Si4 O13 1.616(12) . ?
Si4 O14 1.631(10) . ?
Si4 C92 1.82(2) . ?
Si5 O15 1.580(12) . ?
Si5 O29 1.657(12) . ?
Si5 O17 1.672(14) . ?
Si5 C80 1.883(15) . ?
Si6 O29 1.584(12) . ?
Si6 O9 1.586(11) . ?
Si6 O12 1.644(12) . ?
Si6 C84 1.89(2) . ?
Si7 O9 1.602(11) . ?
Si7 O10 1.610(10) . ?
Si7 O18 1.651(10) . ?
Si7 C72 1.834(18) . ?
Si8 O18 1.608(10) . ?
Si8 O16 1.621(10) . ?
Si8 O15 1.677(12) . ?
Si8 C76 1.775(18) . ?
Si9 O21 1.592(12) . ?
Si9 O28 1.607(19) . ?
Si9 O20 1.616(14) . ?
Si9 C98 1.901(16) . ?
Si10 O27 1.55(2) . ?
Si10 O24 1.585(9) . ?
Si10 O28 1.62(2) . ?
Si10 C99 1.826(10) . ?
Si11 O25 1.522(19) . ?
Si11 O24 1.587(9) . ?
Si11 O26 1.69(2) . ?
Si11 C103 1.88(4) . ?
Si12 O31 1.571(15) . ?
Si12 O21 1.643(12) . ?
Si12 O25 1.659(16) . ?
Si12 C115 1.90(2) . ?
Si13 O23 1.51(2) . ?
Si13 O26 1.52(2) . ?
Si13 O22 1.641(17) . ?
Si13 C107 1.902(10) . ?
Si14 O22 1.568(16) . ?
Si14 O27 1.64(2) . ?
Si14 O30 1.66(2) . ?
Si14 C119 1.807(9) . ?
Si15 O30 1.57(2) . ?
Si15 O20 1.623(14) . ?
Si15 O19 1.73(2) . ?
Si15 C123 1.917(10) . ?
Si16 O19 1.536(19) . ?
Si16 O31 1.636(15) . ?
Si16 O23 1.65(2) . ?
Si16 C111 1.901(10) . ?
O1 C20 1.234(15) . ?
O2 C1 1.241(15) . ?
O3 C10 1.208(15) . ?
O4 C11 1.252(15) . ?
O5 C17 1.345(14) . ?
O5 C25 1.463(16) . ?
O6 C14 1.353(14) . ?
O6 C35 1.455(15) . ?
O7 C4 1.383(15) . ?
O7 C45 1.384(15) . ?
O8 C7 1.368(14) . ?
O8 C55 1.470(15) . ?
N1 C1 1.378(16) . ?
N1 C20 1.391(16) . ?
N1 C65 1.482(15) . ?
N2 C11 1.441(17) . ?
N2 C10 1.447(17) . ?
N2 C96 1.543(9) . ?
C1 C2 1.500(18) . ?
C2 C3 1.366(17) . ?
C2 C21 1.415(17) . ?
C3 C4 1.376(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(17) . ?
C5 C6 1.466(17) . ?
C5 C22 1.480(17) . ?
C6 C7 1.434(16) . ?
C6 C23 1.458(17) . ?
C7 C8 1.355(16) . ?
C8 C9 1.364(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(18) . ?
C9 C24 1.436(17) . ?
C11 C12 1.442(18) . ?
C12 C13 1.358(17) . ?
C12 C24 1.412(17) . ?
C13 C14 1.350(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(17) . ?
C15 C23 1.433(17) . ?
C15 C16 1.467(17) . ?
C16 C17 1.370(17) . ?
C16 C22 1.411(17) . ?
C17 C18 1.452(17) . ?
C18 C19 1.380(17) . ?
C18 H18 0.9500 . ?
C19 C21 1.327(17) . ?
C19 C20 1.443(18) . ?
C21 C22 1.427(17) . ?
C23 C24 1.416(17) . ?
C25 C26 1.32(2) . ?
C25 C30 1.352(19) . ?
C26 C27 1.351(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.33(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(2) . ?
C28 C31 1.55(2) . ?
C29 C30 1.349(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C34 1.42(2) . ?
C31 C32 1.43(2) . ?
C31 C33 1.50(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.315(18) . ?
C35 C36 1.355(18) . ?
C36 C37 1.421(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.434(19) . ?
C38 C41 1.547(18) . ?
C39 C40 1.372(17) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.548(19) . ?
C41 C43 1.604(19) . ?
C41 C44 1.607(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.381(19) . ?
C45 C50 1.45(2) . ?
C46 C47 1.438(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.48(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.36(2) . ?
C48 C51 1.54(2) . ?
C49 C50 1.410(18) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C54 1.492(9) . ?
C51 C52 1.503(9) . ?
C51 C53 1.526(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.319(17) . ?
C55 C56 1.411(17) . ?
C56 C57 1.440(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.345(17) . ?
C58 C61 1.563(19) . ?
C59 C60 1.399(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C63 1.536(18) . ?
C61 C62 1.552(19) . ?
C61 C64 1.578(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.564(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.521(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.58(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.40(2) . ?
C69 C71 1.49(3) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.32(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.55(3) . ?
C73 C75 1.59(3) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.55(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C79 1.43(2) . ?
C77 C78 1.54(2) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.495(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C83 1.476(10) . ?
C81 C82 1.500(10) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.503(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C87 1.487(10) . ?
C85 C86 1.499(7) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C90 1.481(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.503(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.503(10) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.51(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C95 1.52(3) . ?
C93 C94 1.55(3) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.462(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.539(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.486(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.497(10) . ?
C100 C102 1.501(7) . ?
C100 H100 1.0000 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.490(10) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.486(10) . ?
C104 C106 1.491(10) . ?
C104 H104 1.0000 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C107 C108 1.486(10) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 C110 1.503(10) . ?
C108 C109 1.506(10) . ?
C108 H108 1.0000 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.492(10) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.496(10) . ?
C112 C114 1.502(10) . ?
C112 H112 1.0000 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 C116 1.492(10) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 C117 1.482(10) . ?
C116 C118 1.495(10) . ?
C116 H116 1.0000 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C119 C120 1.490(7) . ?
C119 H11T 0.9900 . ?
C119 H11U 0.9900 . ?
C120 C122 1.486(10) . ?
C120 C121 1.502(10) . ?
C120 H120 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9795 . ?
C122 H12E 0.9802 . ?
C122 H12F 0.9799 . ?
C123 C124 1.500(7) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 C126 1.488(10) . ?
C124 C125 1.500(7) . ?
C124 H124 1.0000 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?

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
Cl6 C128 Cl4 113.4(16) . . ?
Cl6 C128 Cl5 113.8(16) . . ?
Cl4 C128 Cl5 98.2(14) . . ?
Cl6 C128 H128 110.3 . . ?
Cl4 C128 H128 110.3 . . ?
Cl5 C128 H128 110.3 . . ?
Cl3 C127 Cl2 104.5(8) . . ?
Cl3 C127 Cl1 105.1(8) . . ?
Cl2 C127 Cl1 104.1(7) . . ?
Cl3 C127 H127 114.0 . . ?
Cl2 C127 H127 114.0 . . ?
Cl1 C127 H127 114.0 . . ?
O14 Si1 O32 107.3(6) . . ?
O14 Si1 O16 110.8(5) . . ?
O32 Si1 O16 110.4(5) . . ?
O14 Si1 C67 110.1(6) . . ?
O32 Si1 C67 112.8(6) . . ?
O16 Si1 C67 105.6(6) . . ?
O11 Si2 O32 107.6(5) . . ?
O11 Si2 O10 109.6(6) . . ?
O32 Si2 O10 109.7(6) . . ?
O11 Si2 C68 111.2(9) . . ?
O32 Si2 C68 107.5(8) . . ?
O10 Si2 C68 111.2(8) . . ?
O11 Si3 O13 108.8(6) . . ?
O11 Si3 O12 112.3(6) . . ?
O13 Si3 O12 108.0(7) . . ?
O11 Si3 C88 100.8(11) . . ?
O13 Si3 C88 114.3(9) . . ?
O12 Si3 C88 112.5(13) . . ?
O17 Si4 O13 109.5(7) . . ?
O17 Si4 O14 108.4(6) . . ?
O13 Si4 O14 107.8(6) . . ?
O17 Si4 C92 114.0(11) . . ?
O13 Si4 C92 106.0(10) . . ?
O14 Si4 C92 110.8(10) . . ?
O15 Si5 O29 108.5(6) . . ?
O15 Si5 O17 106.1(6) . . ?
O29 Si5 O17 110.4(7) . . ?
O15 Si5 C80 107.4(10) . . ?
O29 Si5 C80 114.3(7) . . ?
O17 Si5 C80 109.9(11) . . ?
O29 Si6 O9 109.1(7) . . ?
O29 Si6 O12 108.9(7) . . ?
O9 Si6 O12 110.8(6) . . ?
O29 Si6 C84 112.9(9) . . ?
O9 Si6 C84 109.6(9) . . ?
O12 Si6 C84 105.5(12) . . ?
O9 Si7 O10 110.0(6) . . ?
O9 Si7 O18 107.8(6) . . ?
O10 Si7 O18 108.7(6) . . ?
O9 Si7 C72 113.1(9) . . ?
O10 Si7 C72 106.9(8) . . ?
O18 Si7 C72 110.2(7) . . ?
O18 Si8 O16 110.3(5) . . ?
O18 Si8 O15 108.2(6) . . ?
O16 Si8 O15 108.9(6) . . ?
O18 Si8 C76 110.2(8) . . ?
O16 Si8 C76 112.0(8) . . ?
O15 Si8 C76 107.1(7) . . ?
O21 Si9 O28 107.7(8) . . ?
O21 Si9 O20 108.9(7) . . ?
O28 Si9 O20 109.1(9) . . ?
O21 Si9 C98 111.6(7) . . ?
O28 Si9 C98 111.5(7) . . ?
O20 Si9 C98 108.0(8) . . ?
O27 Si10 O24 106.9(16) . . ?
O27 Si10 O28 113.7(14) . . ?
O24 Si10 O28 104.5(15) . . ?
O27 Si10 C99 111(2) . . ?
O24 Si10 C99 98.6(15) . . ?
O28 Si10 C99 119.7(19) . . ?
O25 Si11 O24 102.2(16) . . ?
O25 Si11 O26 111.4(13) . . ?
O24 Si11 O26 110.7(13) . . ?
O25 Si11 C103 117.6(16) . . ?
O24 Si11 C103 91.4(14) . . ?
O26 Si11 C103 119.7(19) . . ?
O31 Si12 O21 107.1(7) . . ?
O31 Si12 O25 111.9(9) . . ?
O21 Si12 O25 109.4(8) . . ?
O31 Si12 C115 110.6(10) . . ?
O21 Si12 C115 108.4(9) . . ?
O25 Si12 C115 109.3(9) . . ?
O23 Si13 O26 101.3(12) . . ?
O23 Si13 O22 110.6(9) . . ?
O26 Si13 O22 110.0(12) . . ?
O23 Si13 C107 115.0(13) . . ?
O26 Si13 C107 111.4(14) . . ?
O22 Si13 C107 108.3(9) . . ?
O22 Si14 O27 105.9(11) . . ?
O22 Si14 O30 109.5(10) . . ?
O27 Si14 O30 110.0(11) . . ?
O22 Si14 C119 109.2(12) . . ?
O27 Si14 C119 117.7(16) . . ?
O30 Si14 C119 104.5(14) . . ?
O30 Si15 O20 104.8(11) . . ?
O30 Si15 O19 108.2(10) . . ?
O20 Si15 O19 109.5(7) . . ?
O30 Si15 C123 116.0(13) . . ?
O20 Si15 C123 109.1(9) . . ?
O19 Si15 C123 109.1(13) . . ?
O19 Si16 O31 107.5(9) . . ?
O19 Si16 O23 109.6(10) . . ?
O31 Si16 O23 112.2(10) . . ?
O19 Si16 C111 123.7(14) . . ?
O31 Si16 C111 111.0(16) . . ?
O23 Si16 C111 92.0(12) . . ?
C17 O5 C25 119.6(10) . . ?
C14 O6 C35 121.7(10) . . ?
C4 O7 C45 115.6(11) . . ?
C7 O8 C55 114.7(11) . . ?
Si6 O9 Si7 151.4(7) . . ?
Si7 O10 Si2 147.6(7) . . ?
Si3 O11 Si2 148.1(7) . . ?
Si6 O12 Si3 142.7(7) . . ?
Si4 O13 Si3 154.7(8) . . ?
Si1 O14 Si4 146.4(7) . . ?
Si5 O15 Si8 151.0(7) . . ?
Si8 O16 Si1 145.3(7) . . ?
Si4 O17 Si5 148.1(7) . . ?
Si8 O18 Si7 149.5(7) . . ?
Si16 O19 Si15 151.3(10) . . ?
Si9 O20 Si15 149.0(10) . . ?
Si9 O21 Si12 149.1(9) . . ?
Si14 O22 Si13 154.0(10) . . ?
Si13 O23 Si16 152.2(10) . . ?
Si10 O24 Si11 156.8(16) . . ?
Si11 O25 Si12 150.0(10) . . ?
Si13 O26 Si11 147.6(12) . . ?
Si10 O27 Si14 147.3(13) . . ?
Si9 O28 Si10 149.3(10) . . ?
Si6 O29 Si5 150.6(8) . . ?
Si15 O30 Si14 150.2(12) . . ?
Si12 O31 Si16 144.0(9) . . ?
Si2 O32 Si1 154.2(7) . . ?
C1 N1 C20 120.5(12) . . ?
C1 N1 C65 117.1(12) . . ?
C20 N1 C65 122.3(12) . . ?
C11 N2 C10 116.1(11) . . ?
C11 N2 C96 122.6(12) . . ?
C10 N2 C96 119.8(12) . . ?
O2 C1 N1 120.3(13) . . ?
O2 C1 C2 120.2(13) . . ?
N1 C1 C2 119.3(13) . . ?
C3 C2 C21 123.0(13) . . ?
C3 C2 C1 119.7(13) . . ?
C21 C2 C1 117.3(12) . . ?
C2 C3 C4 119.3(13) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 O7 118.9(12) . . ?
C3 C4 C5 123.5(13) . . ?
O7 C4 C5 117.5(12) . . ?
C4 C5 C6 129.1(12) . . ?
C4 C5 C22 115.0(12) . . ?
C6 C5 C22 115.9(12) . . ?
C7 C6 C23 115.9(12) . . ?
C7 C6 C5 124.7(12) . . ?
C23 C6 C5 119.4(11) . . ?
C8 C7 O8 122.3(12) . . ?
C8 C7 C6 120.2(13) . . ?
O8 C7 C6 117.3(12) . . ?
C7 C8 C9 126.8(13) . . ?
C7 C8 H8 116.6 . . ?
C9 C8 H8 116.6 . . ?
C8 C9 C10 124.6(13) . . ?
C8 C9 C24 115.1(13) . . ?
C10 C9 C24 120.1(13) . . ?
O3 C10 C9 121.4(14) . . ?
O3 C10 N2 117.6(14) . . ?
C9 C10 N2 120.8(13) . . ?
O4 C11 N2 113.0(13) . . ?
O4 C11 C12 123.2(14) . . ?
N2 C11 C12 123.7(13) . . ?
C13 C12 C24 121.8(14) . . ?
C13 C12 C11 121.5(14) . . ?
C24 C12 C11 116.7(13) . . ?
C14 C13 C12 119.9(14) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 O6 120.7(13) . . ?
C13 C14 C15 123.4(13) . . ?
O6 C14 C15 115.8(12) . . ?
C14 C15 C23 114.2(13) . . ?
C14 C15 C16 126.6(12) . . ?
C23 C15 C16 119.2(12) . . ?
C17 C16 C22 118.4(13) . . ?
C17 C16 C15 122.9(13) . . ?
C22 C16 C15 118.7(12) . . ?
O5 C17 C16 120.7(13) . . ?
O5 C17 C18 118.6(12) . . ?
C16 C17 C18 120.2(13) . . ?
C19 C18 C17 118.3(13) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C21 C19 C18 121.5(14) . . ?
C21 C19 C20 121.2(14) . . ?
C18 C19 C20 117.0(13) . . ?
O1 C20 N1 115.0(13) . . ?
O1 C20 C19 125.2(13) . . ?
N1 C20 C19 119.7(13) . . ?
C19 C21 C2 121.7(14) . . ?
C19 C21 C22 120.6(13) . . ?
C2 C21 C22 117.6(12) . . ?
C16 C22 C21 118.8(12) . . ?
C16 C22 C5 120.7(12) . . ?
C21 C22 C5 120.2(12) . . ?
C24 C23 C15 121.3(12) . . ?
C24 C23 C6 119.9(12) . . ?
C15 C23 C6 118.7(12) . . ?
C12 C24 C23 116.7(12) . . ?
C12 C24 C9 121.6(13) . . ?
C23 C24 C9 121.7(13) . . ?
C26 C25 C30 120.6(16) . . ?
C26 C25 O5 119.0(15) . . ?
C30 C25 O5 120.4(15) . . ?
C25 C26 C27 120.7(17) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.7(17) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(16) . . ?
C27 C28 C31 119.8(17) . . ?
C29 C28 C31 120.7(18) . . ?
C30 C29 C28 120.7(17) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 118.5(17) . . ?
C29 C30 H30 120.7 . . ?
C25 C30 H30 120.7 . . ?
C34 C31 C32 109.6(17) . . ?
C34 C31 C33 104.7(17) . . ?
C32 C31 C33 102.9(16) . . ?
C34 C31 C28 112.6(16) . . ?
C32 C31 C28 117.0(17) . . ?
C33 C31 C28 109.0(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 122.3(14) . . ?
C40 C35 O6 120.7(14) . . ?
C36 C35 O6 116.9(13) . . ?
C35 C36 C37 121.0(14) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 117.2(14) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
C37 C38 C39 119.5(13) . . ?
C37 C38 C41 116.7(14) . . ?
C39 C38 C41 123.4(14) . . ?
C40 C39 C38 119.9(15) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C35 C40 C39 119.8(15) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C38 C41 C42 111.7(12) . . ?
C38 C41 C43 110.4(13) . . ?
C42 C41 C43 108.8(12) . . ?
C38 C41 C44 107.2(12) . . ?
C42 C41 C44 111.1(13) . . ?
C43 C41 C44 107.6(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 O7 120.8(14) . . ?
C46 C45 C50 122.5(14) . . ?
O7 C45 C50 116.6(14) . . ?
C45 C46 C47 120.9(16) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 117.7(16) . . ?
C46 C47 H47 121.1 . . ?
C48 C47 H47 121.1 . . ?
C49 C48 C47 117.1(15) . . ?
C49 C48 C51 122.7(16) . . ?
C47 C48 C51 120.1(16) . . ?
C48 C49 C50 127.1(17) . . ?
C48 C49 H49 116.4 . . ?
C50 C49 H49 116.4 . . ?
C49 C50 C45 114.1(16) . . ?
C49 C50 H50 122.9 . . ?
C45 C50 H50 122.9 . . ?
C54 C51 C52 112.7(9) . . ?
C54 C51 C53 110.7(9) . . ?
C52 C51 C53 109.3(8) . . ?
C54 C51 C48 101.7(13) . . ?
C52 C51 C48 113.0(13) . . ?
C53 C51 C48 109.2(13) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 124.8(14) . . ?
C60 C55 O8 125.2(13) . . ?
C56 C55 O8 109.4(13) . . ?
C55 C56 C57 113.7(14) . . ?
C55 C56 H56 123.2 . . ?
C57 C56 H56 123.2 . . ?
C58 C57 C56 122.5(14) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C59 C58 C57 117.8(14) . . ?
C59 C58 C61 121.4(15) . . ?
C57 C58 C61 120.7(13) . . ?
C58 C59 C60 123.1(15) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C55 C60 C59 117.9(14) . . ?
C55 C60 H60 121.1 . . ?
C59 C60 H60 121.1 . . ?
C63 C61 C62 109.2(12) . . ?
C63 C61 C58 110.4(13) . . ?
C62 C61 C58 106.5(12) . . ?
C63 C61 C64 108.7(12) . . ?
C62 C61 C64 111.1(13) . . ?
C58 C61 C64 111.0(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 C66 109.2(11) . . ?
N1 C65 H65A 109.9 . . ?
C66 C65 H65A 109.9 . . ?
N1 C65 H65B 109.9 . . ?
C66 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C67 C66 C65 110.2(12) . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 Si1 118.6(9) . . ?
C66 C67 H67A 107.7 . . ?
Si1 C67 H67A 107.7 . . ?
C66 C67 H67B 107.7 . . ?
Si1 C67 H67B 107.7 . . ?
H67A C67 H67B 107.1 . . ?
C69 C68 Si2 113.5(17) . . ?
C69 C68 H68A 108.9 . . ?
Si2 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
Si2 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C70 C69 C71 106.1(19) . . ?
C70 C69 C68 118(2) . . ?
C71 C69 C68 108(2) . . ?
C70 C69 H69 108.2 . . ?
C71 C69 H69 108.2 . . ?
C68 C69 H69 108.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 Si7 123.3(17) . . ?
C73 C72 H72A 106.5 . . ?
Si7 C72 H72A 106.5 . . ?
C73 C72 H72B 106.5 . . ?
Si7 C72 H72B 106.5 . . ?
H72A C72 H72B 106.5 . . ?
C72 C73 C74 106(2) . . ?
C72 C73 C75 117(2) . . ?
C74 C73 C75 98.7(17) . . ?
C72 C73 H73 111.4 . . ?
C74 C73 H73 111.4 . . ?
C75 C73 H73 111.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 Si8 118.0(14) . . ?
C77 C76 H76A 107.8 . . ?
Si8 C76 H76A 107.8 . . ?
C77 C76 H76B 107.8 . . ?
Si8 C76 H76B 107.8 . . ?
H76A C76 H76B 107.1 . . ?
C79 C77 C78 103.7(17) . . ?
C79 C77 C76 114.4(19) . . ?
C78 C77 C76 112.7(17) . . ?
C79 C77 H77 108.6 . . ?
C78 C77 H77 108.6 . . ?
C76 C77 H77 108.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 Si5 126.9(14) . . ?
C81 C80 H80A 105.6 . . ?
Si5 C80 H80A 105.6 . . ?
C81 C80 H80B 105.6 . . ?
Si5 C80 H80B 105.6 . . ?
H80A C80 H80B 106.1 . . ?
C83 C81 C80 102.3(9) . . ?
C83 C81 C82 101.1(9) . . ?
C80 C81 C82 101.3(9) . . ?
C83 C81 H81 116.5 . . ?
C80 C81 H81 116.5 . . ?
C82 C81 H81 116.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 Si6 113.0(17) . . ?
C85 C84 H84A 109.0 . . ?
Si6 C84 H84A 109.0 . . ?
C85 C84 H84B 109.0 . . ?
Si6 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C87 C85 C86 100.6(8) . . ?
C87 C85 C84 100.6(8) . . ?
C86 C85 C84 100.3(6) . . ?
C87 C85 H85 117.4 . . ?
C86 C85 H85 117.4 . . ?
C84 C85 H85 117.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 C88 Si3 114(2) . . ?
C90 C88 H88A 108.7 . . ?
Si3 C88 H88A 108.7 . . ?
C90 C88 H88B 108.7 . . ?
Si3 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 C91 100.2(9) . . ?
C88 C90 C89 101.9(9) . . ?
C91 C90 C89 99.0(9) . . ?
C88 C90 H90 117.5 . . ?
C91 C90 H90 117.5 . . ?
C89 C90 H90 117.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 Si4 116(2) . . ?
C93 C92 H92A 108.3 . . ?
Si4 C92 H92A 108.3 . . ?
C93 C92 H92B 108.3 . . ?
Si4 C92 H92B 108.3 . . ?
H92A C92 H92B 107.4 . . ?
C92 C93 C95 113(2) . . ?
C92 C93 C94 117(2) . . ?
C95 C93 C94 101(2) . . ?
C92 C93 H93 108.6 . . ?
C95 C93 H93 108.6 . . ?
C94 C93 H93 108.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 N2 100.2(7) . . ?
C97 C96 H96A 111.7 . . ?
N2 C96 H96A 111.7 . . ?
C97 C96 H96B 111.7 . . ?
N2 C96 H96B 111.7 . . ?
H96A C96 H96B 109.5 . . ?
C96 C97 C98 100.2(8) . . ?
C96 C97 H97A 111.7 . . ?
C98 C97 H97A 111.7 . . ?
C96 C97 H97B 111.7 . . ?
C98 C97 H97B 111.7 . . ?
H97A C97 H97B 109.5 . . ?
C97 C98 Si9 133.6(11) . . ?
C97 C98 H98A 103.8 . . ?
Si9 C98 H98A 103.8 . . ?
C97 C98 H98B 103.8 . . ?
Si9 C98 H98B 103.8 . . ?
H98A C98 H98B 105.4 . . ?
C100 C99 Si10 118(2) . . ?
C100 C99 H99A 107.9 . . ?
Si10 C99 H99A 107.9 . . ?
C100 C99 H99B 107.9 . . ?
Si10 C99 H99B 107.9 . . ?
H99A C99 H99B 107.2 . . ?
C99 C100 C101 100.5(9) . . ?
C99 C100 C102 101.6(9) . . ?
C101 C100 C102 100.3(8) . . ?
C99 C100 H100 117.1 . . ?
C101 C100 H100 117.1 . . ?
C102 C100 H100 117.1 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 Si11 114.4(16) . . ?
C104 C103 H10G 108.7 . . ?
Si11 C103 H10G 108.7 . . ?
C104 C103 H10H 108.7 . . ?
Si11 C103 H10H 108.7 . . ?
H10G C103 H10H 107.6 . . ?
C105 C104 C103 113.7(11) . . ?
C105 C104 C106 114.8(11) . . ?
C103 C104 C106 114.1(11) . . ?
C105 C104 H104 104.2 . . ?
C103 C104 H104 104.2 . . ?
C106 C104 H104 104.2 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C106 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C108 C107 Si13 110.7(15) . . ?
C108 C107 H10O 109.5 . . ?
Si13 C107 H10O 109.5 . . ?
C108 C107 H10P 109.5 . . ?
Si13 C107 H10P 109.5 . . ?
H10O C107 H10P 108.1 . . ?
C107 C108 C110 101.6(9) . . ?
C107 C108 C109 100.8(9) . . ?
C110 C108 C109 99.7(9) . . ?
C107 C108 H108 117.3 . . ?
C110 C108 H108 117.3 . . ?
C109 C108 H108 117.3 . . ?
C108 C109 H10Q 109.5 . . ?
C108 C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C108 C109 H10S 109.5 . . ?
H10Q C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 Si16 111.3(15) . . ?
C112 C111 H11D 109.4 . . ?
Si16 C111 H11D 109.4 . . ?
C112 C111 H11E 109.4 . . ?
Si16 C111 H11E 109.4 . . ?
H11D C111 H11E 108.0 . . ?
C111 C112 C113 113.4(11) . . ?
C111 C112 C114 112.5(11) . . ?
C113 C112 C114 112.0(11) . . ?
C111 C112 H112 106.1 . . ?
C113 C112 H112 106.1 . . ?
C114 C112 H112 106.1 . . ?
C112 C113 H11F 109.5 . . ?
C112 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C116 C115 Si12 114.1(16) . . ?
C116 C115 H11L 108.7 . . ?
Si12 C115 H11L 108.7 . . ?
C116 C115 H11M 108.7 . . ?
Si12 C115 H11M 108.7 . . ?
H11L C115 H11M 107.6 . . ?
C117 C116 C115 101.3(9) . . ?
C117 C116 C118 101.3(9) . . ?
C115 C116 C118 101.1(9) . . ?
C117 C116 H116 116.8 . . ?
C115 C116 H116 116.8 . . ?
C118 C116 H116 116.8 . . ?
C116 C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C116 C117 H11P 109.5 . . ?
H11N C117 H11P 109.5 . . ?
H11O C117 H11P 109.5 . . ?
C116 C118 H11Q 109.5 . . ?
C116 C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C116 C118 H11S 109.5 . . ?
H11Q C118 H11S 109.5 . . ?
H11R C118 H11S 109.5 . . ?
C120 C119 Si14 121.4(15) . . ?
C120 C119 H11T 107.0 . . ?
Si14 C119 H11T 107.0 . . ?
C120 C119 H11U 107.0 . . ?
Si14 C119 H11U 107.0 . . ?
H11T C119 H11U 106.7 . . ?
C122 C120 C119 113.7(10) . . ?
C122 C120 C121 113.8(11) . . ?
C119 C120 C121 114.3(10) . . ?
C122 C120 H120 104.5 . . ?
C119 C120 H120 104.5 . . ?
C121 C120 H120 104.5 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 113.8 . . ?
C120 C122 H12E 120.6 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 92.3 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C124 C123 Si15 113.1(15) . . ?
C124 C123 H12G 109.0 . . ?
Si15 C123 H12G 109.0 . . ?
C124 C123 H12H 109.0 . . ?
Si15 C123 H12H 109.0 . . ?
H12G C123 H12H 107.8 . . ?
C126 C124 C125 100.2(8) . . ?
C126 C124 C123 100.9(8) . . ?
C125 C124 C123 100.6(6) . . ?
C126 C124 H124 117.4 . . ?
C125 C124 H124 117.4 . . ?
C123 C124 H124 117.4 . . ?
C124 C125 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
C124 C126 H12M 109.5 . . ?
H12L C126 H12M 109.5 . . ?
C124 C126 H12N 109.5 . . ?
H12L C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1021969'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C132 H190 Cl9 N2 O32 Si16, 3(C H Cl3)'
_chemical_formula_sum            'C135 H193 Cl9 N2 O32 Si16'
_chemical_formula_weight         3124.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.310(8)
_cell_length_b                   15.323(9)
_cell_length_c                   37.78(2)
_cell_angle_alpha                100.751(10)
_cell_angle_beta                 95.049(11)
_cell_angle_gamma                102.622(10)
_cell_volume                     8420(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    1275
_cell_measurement_theta_min      4.361
_cell_measurement_theta_max      35.598

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3300
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41600
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_sigmaI/netI    0.6221
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             29191
_reflns_number_gt                5051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29191
_refine_ls_number_parameters     1516
_refine_ls_number_restraints     837
_refine_ls_R_factor_all          0.4064
_refine_ls_R_factor_gt           0.1858
_refine_ls_wR_factor_ref         0.5002
_refine_ls_wR_factor_gt          0.4245
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.8325(3) 0.1045(4) 0.31717(12) 0.0590(16) Uani 1 1 d . . .
Si2 Si 0.6183(3) 0.5039(4) -0.24677(13) 0.0606(16) Uani 1 1 d . . .
Si3 Si 0.4466(3) 0.5067(4) -0.29385(12) 0.0482(14) Uani 1 1 d D . .
Si4 Si 0.7182(4) 0.6875(4) -0.26056(19) 0.0771(18) Uani 1 1 d D . .
Si5 Si 0.7200(4) -0.0743(4) 0.33444(13) 0.0721(18) Uani 1 1 d D . .
Si6 Si 0.9162(4) 0.2231(5) 0.43475(14) 0.080(2) Uani 1 1 d D . .
Si7 Si 0.7597(4) 0.2231(4) 0.37868(13) 0.083(2) Uani 1 1 d D . .
Si8 Si 0.8031(5) 0.0450(6) 0.45265(15) 0.102(3) Uani 1 1 d D . .
Si9 Si 0.9925(4) 0.1073(5) 0.37366(18) 0.088(2) Uani 1 1 d . . .
Cl7 Cl 0.4166(3) 0.0079(3) -0.12636(14) 0.0889(17) Uani 1 1 d D . .
Si16 Si 0.6484(4) 0.0429(5) 0.39610(15) 0.097(3) Uani 1 1 d D . .
Si10 Si 0.7848(4) 0.5951(7) -0.3266(2) 0.109(3) Uani 1 1 d D . .
Si12 Si 0.5456(4) 0.6919(4) -0.3112(2) 0.109(3) Uani 1 1 d D . .
Si14 Si 0.8773(5) -0.0738(5) 0.39164(19) 0.099(2) Uani 1 1 d D . .
Si13 Si 0.6110(5) 0.5828(5) -0.3783(2) 0.108(2) Uiso 1 1 d D . .
Cl8 Cl 0.4135(4) 0.0996(5) -0.18503(13) 0.125(3) Uani 1 1 d D . .
Si11 Si 0.6893(4) 0.4058(5) -0.3144(2) 0.103(3) Uani 1 1 d D . .
Si15 Si 0.5163(5) 0.4034(6) -0.36094(18) 0.119(3) Uani 1 1 d D . .
Cl9 Cl 0.3621(4) 0.1733(4) -0.11808(16) 0.124(2) Uani 1 1 d D . .
O6 O 0.6817(7) 0.6037(8) -0.2434(3) 0.063(3) Uani 1 1 d . . .
Cl5 Cl 0.8068(4) 0.2063(5) -0.14589(16) 0.140(3) Uani 1 1 d D . .
O31 O 0.7560(6) 0.0384(7) 0.0042(2) 0.0394(9) Uani 1 1 d U . .
O32 O 0.6094(6) 0.0698(7) -0.0244(2) 0.0409(9) Uani 1 1 d U . .
O25 O 0.8382(7) 0.3457(7) 0.1945(3) 0.055(3) Uani 1 1 d U . .
O29 O 0.9005(6) 0.5142(7) 0.0470(2) 0.0413(9) Uani 1 1 d U . .
C16 C 0.7765(9) 0.2640(11) 0.0645(4) 0.0398(7) Uani 1 1 d U . .
N2 N 0.8262(7) 0.1964(9) 0.1675(3) 0.0410(9) Uani 1 1 d U . .
O2 O 0.4702(7) 0.6097(7) -0.3012(3) 0.057(3) Uani 1 1 d . . .
O28 O 0.5935(6) 0.2412(7) -0.1264(3) 0.047(3) Uani 1 1 d U . .
Cl4 Cl 0.7417(5) 0.1664(7) -0.22077(16) 0.179(4) Uani 1 1 d D . .
C21 C 0.7963(9) 0.2370(11) 0.0983(4) 0.0400(8) Uani 1 1 d U . .
N1 N 0.6805(8) 0.3857(8) -0.1032(3) 0.0419(9) Uani 1 1 d U . .
C23 C 0.7409(9) 0.3085(10) -0.0053(4) 0.0401(7) Uani 1 1 d U . .
O27 O 0.7640(6) 0.5278(7) -0.0798(3) 0.046(3) Uani 1 1 d U . .
O10 O 0.6361(9) 0.7107(10) -0.2833(4) 0.098(4) Uani 1 1 d U . .
O22 O 0.7681(7) 0.0010(7) 0.3137(2) 0.054(3) Uani 1 1 d . . .
O26 O 0.8221(6) 0.0483(7) 0.1399(2) 0.040(2) Uani 1 1 d U . .
C28 C 0.6550(9) 0.1546(10) -0.0298(4) 0.0403(8) Uani 1 1 d U . .
O5 O 0.5156(7) 0.5025(8) -0.2587(3) 0.056(3) Uani 1 1 d . . .
C30 C 0.5855(10) -0.0073(11) -0.0534(4) 0.0417(10) Uani 1 1 d U . .
C31 C 0.7464(9) 0.1913(10) 0.0331(4) 0.0395(7) Uani 1 1 d U . .
C32 C 0.7877(9) 0.3546(11) 0.0628(4) 0.0404(7) Uani 1 1 d U . .
C33 C 0.7130(9) 0.2124(10) -0.0003(4) 0.0400(7) Uani 1 1 d U . .
C34 C 0.7205(9) 0.3324(10) -0.0374(4) 0.0403(8) Uani 1 1 d U . .
C35 C 0.7890(9) 0.3762(10) 0.0264(4) 0.0402(7) Uani 1 1 d U . .
O17 O 0.8427(7) 0.2476(9) 0.4105(3) 0.075(4) Uani 1 1 d . . .
C38 C 0.7981(9) 0.1486(11) 0.1000(4) 0.0399(8) Uani 1 1 d U . .
O23 O 0.6582(8) -0.0321(8) 0.3611(3) 0.075(4) Uani 1 1 d . . .
O19 O 0.7920(10) -0.1065(10) 0.3599(3) 0.112(5) Uani 1 1 d . . .
C42 C 0.6254(9) -0.2362(10) -0.0004(4) 0.0405(11) Uani 1 1 d U . .
C43 C 0.7605(9) 0.1016(10) 0.0356(4) 0.0394(8) Uani 1 1 d U . .
O4 O 0.4649(8) 0.4365(9) -0.3286(3) 0.089(4) Uani 1 1 d . . .
C45 C 0.7579(9) 0.4227(10) -0.0411(4) 0.0407(8) Uani 1 1 d U . .
O21 O 0.9322(8) 0.1110(9) 0.3376(3) 0.082(4) Uani 1 1 d U . .
C47 C 0.6327(9) 0.1798(10) -0.0609(4) 0.0403(8) Uani 1 1 d U . .
H47 H 0.5957 0.1347 -0.0803 0.048 Uiso 1 1 calc R . .
C48 C 0.8113(9) 0.3127(11) 0.1305(4) 0.0406(8) Uani 1 1 d U . .
C49 C 0.8320(10) 0.4593(10) 0.0205(4) 0.0408(8) Uani 1 1 d U . .
C50 C 0.8296(9) 0.2822(11) 0.1652(4) 0.0409(9) Uani 1 1 d U . .
O18 O 0.7902(8) 0.1735(8) 0.3413(3) 0.075(4) Uani 1 1 d . . .
C52 C 0.7357(10) 0.4527(12) -0.0769(4) 0.0413(9) Uani 1 1 d U . .
C53 C 0.8139(9) 0.1255(11) 0.1363(4) 0.0404(9) Uani 1 1 d U . .
O16 O 0.8739(10) 0.1474(9) 0.4549(3) 0.116(6) Uani 1 1 d . . .
C55 C 0.6404(10) 0.2932(11) -0.1014(4) 0.0412(9) Uani 1 1 d U . .
O30 O 0.7800(6) 0.5034(7) 0.0911(2) 0.0429(9) Uani 1 1 d U . .
C57 C 0.6395(10) -0.0192(10) -0.0804(4) 0.0423(11) Uani 1 1 d U . .
H57 H 0.6943 0.0246 -0.0801 0.051 Uiso 1 1 calc R . .
Cl2 Cl 0.9564(12) 0.7148(11) -0.0320(3) 0.373(9) Uiso 1 1 d D . .
O14 O 0.8486(9) -0.0268(10) 0.4318(4) 0.088(4) Uani 1 1 d . . .
C60 C 0.7380(9) -0.1224(10) -0.0169(4) 0.0400(11) Uani 1 1 d U . .
H60 H 0.7874 -0.1066 -0.0299 0.048 Uiso 1 1 calc R . .
C61 C 0.6617(9) 0.2716(10) -0.0663(4) 0.0406(8) Uani 1 1 d U . .
C62 C 0.7828(9) 0.0822(11) 0.0694(4) 0.0395(8) Uani 1 1 d U . .
H62 H 0.7872 0.0222 0.0710 0.047 Uiso 1 1 calc R . .
O9 O 0.7595(8) 0.4924(11) -0.3265(4) 0.110(6) Uani 1 1 d . . .
O3 O 0.5522(9) 0.4838(13) -0.3798(3) 0.096(5) Uani 1 1 d . . .
O11 O 0.6537(7) 0.4367(8) -0.2763(3) 0.065(3) Uani 1 1 d . . .
C66 C 0.8072(9) 0.3949(11) 0.1282(4) 0.0410(8) Uani 1 1 d U . .
H66 H 0.8139 0.4410 0.1495 0.049 Uiso 1 1 calc R . .
O12 O 0.6003(9) 0.3674(10) -0.3434(4) 0.120(6) Uani 1 1 d . . .
O15 O 0.9741(9) 0.1828(7) 0.4105(4) 0.090(5) Uani 1 1 d . . .
C69 C 0.7935(9) 0.4144(11) 0.0953(4) 0.0414(8) Uani 1 1 d U . .
C70 C 0.8184(9) 0.4859(10) -0.0141(4) 0.0407(8) Uani 1 1 d U . .
H70 H 0.8493 0.5436 -0.0180 0.049 Uiso 1 1 calc R . .
C71 C 0.5086(10) -0.0694(10) -0.0518(4) 0.0422(11) Uani 1 1 d U . .
H71 H 0.4714 -0.0575 -0.0335 0.051 Uiso 1 1 calc R . .
C72 C 0.6463(9) -0.0760(10) 0.0243(4) 0.0398(11) Uani 1 1 d U . .
H72 H 0.6281 -0.0294 0.0401 0.048 Uiso 1 1 calc R . .
O24 O 0.6750(8) 0.1522(10) 0.3880(3) 0.108(6) Uani 1 1 d . . .
C74 C 0.6116(10) -0.0977(10) -0.1083(4) 0.0431(11) Uani 1 1 d U . .
H74 H 0.6458 -0.1042 -0.1280 0.052 Uiso 1 1 calc R . .
C75 C 0.5790(5) 0.4315(7) -0.1477(2) 0.0442(11) Uani 1 1 d GU . .
H75 H 0.5329 0.4251 -0.1324 0.053 Uiso 1 1 calc R . .
C86 C 0.6622(6) 0.4152(7) -0.1371(2) 0.0436(10) Uani 1 1 d GU . .
C180 C 0.7296(5) 0.4245(7) -0.1594(2) 0.0445(11) Uani 1 1 d GU . .
H180 H 0.7864 0.4133 -0.1522 0.053 Uiso 1 1 calc R . .
C133 C 0.7138(5) 0.4501(7) -0.1924(2) 0.0450(12) Uani 1 1 d GU . .
H133 H 0.7598 0.4565 -0.2076 0.054 Uiso 1 1 calc R . .
C96 C 0.6306(6) 0.4664(7) -0.2030(2) 0.0448(12) Uani 1 1 d GU . .
C95 C 0.5632(5) 0.4571(7) -0.1806(2) 0.0446(12) Uani 1 1 d GU . .
H95 H 0.5063 0.4683 -0.1878 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.9570(10) 0.7840(8) -0.0950(3) 0.300(6) Uiso 1 1 d D . .
O20 O 0.9577(9) 0.0025(10) 0.3799(4) 0.104(5) Uani 1 1 d . . .
O13 O 0.7124(10) 0.0341(10) 0.4294(3) 0.109(6) Uani 1 1 d . . .
Cl6 Cl 0.6683(6) 0.0505(6) -0.1759(3) 0.217(4) Uani 1 1 d D . .
C81 C 0.9234(10) 0.6100(11) 0.0480(4) 0.0417(10) Uani 1 1 d U . .
O7 O 0.7772(10) 0.6598(11) -0.2878(5) 0.111(5) Uani 1 1 d . . .
C83 C 0.5787(10) -0.3349(10) -0.0029(4) 0.0411(12) Uani 1 1 d U . .
C84 C 1.0429(10) 0.7446(10) 0.0579(4) 0.0421(11) Uani 1 1 d U . .
H84 H 1.1058 0.7720 0.0606 0.051 Uiso 1 1 calc R . .
C85 C 0.8350(6) 0.1262(7) 0.27010(19) 0.0439(12) Uani 1 1 d GU . .
C128 C 0.7529(5) 0.1123(6) 0.2485(2) 0.0438(12) Uani 1 1 d GU . .
H128 H 0.6981 0.0872 0.2569 0.053 Uiso 1 1 calc R . .
C105 C 0.7508(5) 0.1351(7) 0.2145(2) 0.0432(11) Uani 1 1 d GU . .
H105 H 0.6947 0.1257 0.1997 0.052 Uiso 1 1 calc R . .
C92 C 0.8309(6) 0.1719(7) 0.20224(19) 0.0425(10) Uani 1 1 d GU . .
C110 C 0.9130(5) 0.1858(6) 0.2239(2) 0.0433(11) Uani 1 1 d GU . .
H110 H 0.9678 0.2109 0.2155 0.052 Uiso 1 1 calc R . .
C125 C 0.9151(5) 0.1629(7) 0.2578(2) 0.0438(12) Uani 1 1 d GU . .
H125 H 0.9712 0.1724 0.2726 0.053 Uiso 1 1 calc R . .
C87 C 0.4855(10) -0.1512(11) -0.0778(4) 0.0430(11) Uani 1 1 d U . .
H87 H 0.4357 -0.1977 -0.0752 0.052 Uiso 1 1 calc R . .
C88 C 0.9851(10) 0.8008(11) 0.0595(4) 0.0424(11) Uani 1 1 d U . .
C89 C 1.0165(10) 0.6510(10) 0.0526(4) 0.0420(11) Uani 1 1 d U . .
H89 H 1.0598 0.6150 0.0521 0.050 Uiso 1 1 calc R . .
C91 C 0.8621(10) 0.7308(11) 0.1747(4) 0.0458(12) Uani 1 1 d U . .
Cl3 Cl 0.9776(9) 0.6060(8) -0.0957(3) 0.285(6) Uiso 1 1 d D . .
C94 C 0.7121(10) -0.0531(10) 0.0059(4) 0.0397(10) Uani 1 1 d U . .
C97 C 0.8621(10) 0.6647(10) 0.0480(4) 0.0421(11) Uani 1 1 d U . .
H97 H 0.7993 0.6364 0.0436 0.050 Uiso 1 1 calc R . .
O8 O 0.7158(11) 0.6001(11) -0.3610(4) 0.123(5) Uiso 1 1 d . . .
C99 C 0.8084(10) 0.5790(11) 0.1207(4) 0.0441(10) Uani 1 1 d U . .
C101 C 0.8889(9) 0.7577(10) 0.0541(4) 0.0423(11) Uani 1 1 d U . .
H101 H 0.8456 0.7938 0.0548 0.051 Uiso 1 1 calc R . .
C102 C 0.5840(10) -0.3575(11) 0.0360(4) 0.056(4) Uani 1 1 d U . .
H10A H 0.6472 -0.3505 0.0456 0.084 Uiso 1 1 calc R . .
H10B H 0.5503 -0.4207 0.0345 0.084 Uiso 1 1 calc R . .
H10C H 0.5577 -0.3155 0.0522 0.084 Uiso 1 1 calc R . .
C103 C 0.9027(10) 0.6106(10) 0.1333(4) 0.0447(11) Uani 1 1 d U . .
H103 H 0.9445 0.5793 0.1229 0.054 Uiso 1 1 calc R . .
C104 C 0.8943(10) 0.8153(11) 0.2054(4) 0.0468(13) Uani 1 1 d U . .
C107 C 0.6131(10) -0.4012(10) -0.0273(4) 0.058(4) Uani 1 1 d U . .
H10D H 0.5932 -0.4004 -0.0525 0.086 Uiso 1 1 calc R . .
H10E H 0.5900 -0.4625 -0.0228 0.086 Uiso 1 1 calc R . .
H10F H 0.6793 -0.3853 -0.0228 0.086 Uiso 1 1 calc R . .
C108 C 0.6946(9) -0.2130(10) -0.0212(4) 0.0404(11) Uani 1 1 d U . .
H108 H 0.7113 -0.2588 -0.0380 0.048 Uiso 1 1 calc R . .
C109 C 0.7762(10) 0.6982(10) 0.1619(4) 0.0453(12) Uani 1 1 d U . .
H109 H 0.7338 0.7302 0.1714 0.054 Uiso 1 1 calc R . .
C111 C 0.6011(9) -0.1678(10) 0.0215(4) 0.0401(11) Uani 1 1 d U . .
H111 H 0.5529 -0.1820 0.0353 0.048 Uiso 1 1 calc R . .
C112 C 0.9169(10) 0.6851(9) -0.0787(4) 0.097(7) Uiso 1 1 d D . .
H112 H 0.8499 0.6610 -0.0843 0.116 Uiso 1 1 calc R . .
C114 C 1.1134(10) 0.9422(11) 0.0746(4) 0.061(4) Uani 1 1 d U . .
H11A H 1.1366 0.9258 0.0968 0.092 Uiso 1 1 calc R . .
H11B H 1.1267 1.0090 0.0779 0.092 Uiso 1 1 calc R . .
H11C H 1.1423 0.9170 0.0542 0.092 Uiso 1 1 calc R . .
C115 C 0.9312(10) 0.6850(10) 0.1599(4) 0.0452(12) Uani 1 1 d U . .
H115 H 0.9934 0.7079 0.1691 0.054 Uiso 1 1 calc R . .
C116 C 0.7450(10) 0.6195(10) 0.1354(4) 0.0448(11) Uani 1 1 d U . .
H116 H 0.6823 0.5946 0.1276 0.054 Uiso 1 1 calc R . .
C117 C 1.0094(10) 0.9024(11) 0.0662(4) 0.0430(13) Uani 1 1 d U . .
C118 C 0.7252(16) 0.3298(10) 0.3738(5) 0.135(6) Uani 1 1 d DU . .
H11D H 0.7558 0.3536 0.3543 0.162 Uiso 1 1 calc R . .
H11E H 0.6595 0.3136 0.3655 0.162 Uiso 1 1 calc R . .
C119 C 0.4793(9) -0.3491(11) -0.0151(4) 0.057(4) Uani 1 1 d U . .
H11F H 0.4548 -0.3061 0.0014 0.085 Uiso 1 1 calc R . .
H11G H 0.4479 -0.4119 -0.0149 0.085 Uiso 1 1 calc R . .
H11H H 0.4705 -0.3384 -0.0398 0.085 Uiso 1 1 calc R . .
C120 C 0.3568(9) 0.0711(7) -0.1492(3) 0.079(6) Uani 1 1 d D . .
H120 H 0.2928 0.0364 -0.1580 0.095 Uiso 1 1 calc R . .
C123 C 0.6587(9) -0.1838(9) 0.3015(4) 0.089(4) Uani 1 1 d DU . .
H12A H 0.7031 -0.2110 0.2886 0.107 Uiso 1 1 calc R . .
H12B H 0.6283 -0.2280 0.3153 0.107 Uiso 1 1 calc R . .
C127 C 0.5334(10) -0.1680(11) -0.1082(4) 0.0440(11) Uani 1 1 d U . .
C129 C 0.8677(13) 0.0543(14) 0.5271(4) 0.166(6) Uani 1 1 d DU . .
H129 H 0.9133 0.1132 0.5290 0.199 Uiso 1 1 calc R . .
C131 C 0.5878(10) -0.1682(10) 0.2733(4) 0.089(4) Uani 1 1 d DU . .
H131 H 0.6057 -0.1133 0.2625 0.107 Uiso 1 1 calc R . .
C139 C 0.7817(13) 0.034(2) 0.4999(3) 0.166(6) Uani 1 1 d DU . .
H13A H 0.7444 0.0767 0.5088 0.199 Uiso 1 1 calc R . .
H13B H 0.7465 -0.0288 0.4991 0.199 Uiso 1 1 calc R . .
C150 C 0.3278(9) 0.4682(19) -0.2872(8) 0.155(7) Uiso 1 1 d DU . .
H15A H 0.2879 0.4679 -0.3093 0.185 Uiso 1 1 calc R . .
H15B H 0.3164 0.4051 -0.2830 0.185 Uiso 1 1 calc R . .
C170 C 0.9023(9) 0.6305(15) -0.3380(6) 0.166(7) Uiso 1 1 d DU . .
H17A H 0.9053 0.6768 -0.3533 0.199 Uiso 1 1 calc R . .
H17B H 0.9454 0.6574 -0.3155 0.199 Uiso 1 1 calc R . .
O1 O 0.5806(10) 0.6557(11) -0.3564(4) 0.120(5) Uiso 1 1 d . . .
C184 C 0.4583(11) -0.3376(10) -0.1263(5) 0.072(4) Uiso 1 1 d DU . .
H18A H 0.5057 -0.3526 -0.1110 0.108 Uiso 1 1 calc R . .
H18B H 0.4347 -0.3881 -0.1473 0.108 Uiso 1 1 calc R . .
H18C H 0.4093 -0.3280 -0.1121 0.108 Uiso 1 1 calc R . .
C189 C 0.976(2) 0.3251(16) 0.4698(8) 0.274(11) Uiso 1 1 d DU . .
H18D H 1.0170 0.3675 0.4585 0.329 Uiso 1 1 calc R . .
H18E H 0.9308 0.3573 0.4799 0.329 Uiso 1 1 calc R . .
C188 C 0.9755(11) 0.9416(12) 0.1015(4) 0.068(4) Uani 1 1 d U . .
H18F H 0.9896 0.9089 0.1204 0.101 Uiso 1 1 calc R . .
H18G H 0.9100 0.9342 0.0971 0.101 Uiso 1 1 calc R . .
H18H H 1.0052 1.0068 0.1096 0.101 Uiso 1 1 calc R . .
C182 C 0.4979(9) -0.2497(10) -0.1394(4) 0.0456(13) Uani 1 1 d DU . .
C193 C 0.307(2) 0.533(2) -0.2542(8) 0.155(7) Uiso 1 1 d U . .
H193 H 0.3631 0.5630 -0.2371 0.186 Uiso 1 1 calc R . .
C183 C 0.5647(11) -0.2636(13) -0.1663(4) 0.080(4) Uiso 1 1 d DU . .
H18I H 0.5926 -0.2048 -0.1719 0.119 Uiso 1 1 calc R . .
H18J H 0.5329 -0.3062 -0.1886 0.119 Uiso 1 1 calc R . .
H18K H 0.6117 -0.2889 -0.1555 0.119 Uiso 1 1 calc R . .
C186 C 0.9976(11) 0.8523(12) 0.2124(5) 0.079(5) Uani 1 1 d U . .
H18L H 1.0192 0.8566 0.2380 0.118 Uiso 1 1 calc R . .
H18M H 1.0134 0.9131 0.2066 0.118 Uiso 1 1 calc R . .
H18N H 1.0259 0.8107 0.1969 0.118 Uiso 1 1 calc R . .
C187 C 0.9676(12) 0.9398(12) 0.0379(5) 0.074(4) Uani 1 1 d U . .
H18O H 0.9873 0.9179 0.0145 0.112 Uiso 1 1 calc R . .
H18P H 0.9859 1.0068 0.0442 0.112 Uiso 1 1 calc R . .
H18Q H 0.9017 0.9197 0.0359 0.112 Uiso 1 1 calc R . .
C191 C 0.4219(14) 0.326(2) -0.3941(8) 0.305(13) Uiso 1 1 d DU . .
H19A H 0.3695 0.3135 -0.3806 0.366 Uiso 1 1 calc R . .
H19B H 0.4060 0.3616 -0.4120 0.366 Uiso 1 1 calc R . .
C185 C 0.8431(12) 0.8903(12) 0.1957(5) 0.082(5) Uani 1 1 d U . .
H18R H 0.8544 0.9011 0.1716 0.124 Uiso 1 1 calc R . .
H18S H 0.8655 0.9476 0.2138 0.124 Uiso 1 1 calc R . .
H18T H 0.7780 0.8681 0.1958 0.124 Uiso 1 1 calc R . .
C194 C 1.0257(11) 0.5817(17) -0.3622(6) 0.161(8) Uiso 1 1 d DU . .
H19C H 1.0359 0.6464 -0.3635 0.241 Uiso 1 1 calc R . .
H19D H 1.0412 0.5471 -0.3844 0.241 Uiso 1 1 calc R . .
H19E H 1.0638 0.5757 -0.3410 0.241 Uiso 1 1 calc R . .
C181 C 0.7106(8) 0.1635(9) -0.1779(3) 0.116(8) Uiso 1 1 d D . .
H181 H 0.6646 0.1999 -0.1728 0.139 Uiso 1 1 calc R . .
C200 C 0.5448(13) 0.8677(15) -0.2784(6) 0.178(7) Uiso 1 1 d DU . .
H200 H 0.6107 0.8856 -0.2690 0.213 Uiso 1 1 calc R . .
C196 C 0.3549(19) 0.222(2) -0.4487(7) 0.288(14) Uiso 1 1 d DU . .
H19F H 0.3651 0.1781 -0.4694 0.432 Uiso 1 1 calc R . .
H19G H 0.3582 0.2813 -0.4555 0.432 Uiso 1 1 calc R . .
H19H H 0.2951 0.1997 -0.4419 0.432 Uiso 1 1 calc R . .
C207 C 0.911(2) -0.1801(13) 0.3969(6) 0.207(8) Uani 1 1 d DU . .
H20A H 0.9480 -0.1680 0.4210 0.249 Uiso 1 1 calc R . .
H20B H 0.8558 -0.2274 0.3971 0.249 Uiso 1 1 calc R . .
C203 C 0.497(2) 0.9435(11) -0.2848(6) 0.183(9) Uiso 1 1 d DU . .
H20C H 0.4325 0.9164 -0.2927 0.275 Uiso 1 1 calc R . .
H20D H 0.5235 0.9730 -0.3035 0.275 Uiso 1 1 calc R . .
H20E H 0.5048 0.9891 -0.2621 0.275 Uiso 1 1 calc R . .
C209 C 1.1098(13) 0.1247(18) 0.3663(5) 0.146(6) Uani 1 1 d DU . .
H20F H 1.1266 0.1819 0.3573 0.175 Uiso 1 1 calc R . .
H20G H 1.1469 0.1343 0.3902 0.175 Uiso 1 1 calc R . .
C211 C 0.5301(9) 0.032(2) 0.4052(7) 0.220(9) Uiso 1 1 d DU . .
H21A H 0.4946 0.0221 0.3809 0.264 Uiso 1 1 calc R . .
H21B H 0.5136 -0.0262 0.4133 0.264 Uiso 1 1 calc R . .
C214 C 1.1004(13) 0.0362(17) 0.3073(5) 0.141(7) Uani 1 1 d DU . .
H21C H 1.0376 0.0010 0.3040 0.212 Uiso 1 1 calc R . .
H21D H 1.1362 0.0002 0.2932 0.212 Uiso 1 1 calc R . .
H21E H 1.1030 0.0933 0.2988 0.212 Uiso 1 1 calc R . .
C212 C 0.4880(16) 0.0992(16) 0.4305(7) 0.221(9) Uiso 1 1 d DU . .
H212 H 0.4685 0.1495 0.4209 0.265 Uiso 1 1 calc R . .
C208 C 0.984(2) -0.3010(17) 0.3843(7) 0.211(9) Uani 1 1 d DU . .
H20H H 1.0496 -0.2923 0.3903 0.316 Uiso 1 1 calc R . .
H20I H 0.9597 -0.3586 0.3666 0.316 Uiso 1 1 calc R . .
H20J H 0.9555 -0.3030 0.4064 0.316 Uiso 1 1 calc R . .
C197 C 0.236(2) 0.461(2) -0.2347(8) 0.193(9) Uiso 1 1 d U . .
H19I H 0.2246 0.4951 -0.2116 0.289 Uiso 1 1 calc R . .
H19J H 0.2642 0.4120 -0.2302 0.289 Uiso 1 1 calc R . .
H19K H 0.1793 0.4353 -0.2510 0.289 Uiso 1 1 calc R . .
C201 C 0.478(2) 0.8180(17) -0.2559(6) 0.199(10) Uiso 1 1 d DU . .
H20K H 0.4574 0.8633 -0.2389 0.298 Uiso 1 1 calc R . .
H20L H 0.5086 0.7821 -0.2423 0.298 Uiso 1 1 calc R . .
H20M H 0.4260 0.7771 -0.2723 0.298 Uiso 1 1 calc R . .
C206 C 0.7939(17) 0.837(2) -0.1982(9) 0.293(12) Uiso 1 1 d DU . .
H206 H 0.7369 0.8549 -0.1924 0.352 Uiso 1 1 calc R . .
C205 C 0.801(2) 0.7937(17) -0.2379(7) 0.293(12) Uiso 1 1 d DU . .
H20N H 0.8617 0.7817 -0.2385 0.352 Uiso 1 1 calc R . .
H20O H 0.7970 0.8400 -0.2527 0.352 Uiso 1 1 calc R . .
C213 C 1.2407(10) 0.0910(19) 0.3443(6) 0.158(7) Uani 1 1 d DU . .
H21F H 1.2539 0.1268 0.3256 0.237 Uiso 1 1 calc R . .
H21G H 1.2680 0.0384 0.3400 0.237 Uiso 1 1 calc R . .
H21H H 1.2656 0.1294 0.3683 0.237 Uiso 1 1 calc R . .
C210 C 1.1337(18) 0.056(2) 0.3424(7) 0.146(6) Uani 1 1 d U . .
H210 H 1.1206 -0.0019 0.3519 0.175 Uiso 1 1 calc R . .
C204 C 0.2685(19) 0.606(2) -0.2693(8) 0.167(9) Uiso 1 1 d U . .
H20P H 0.3035 0.6250 -0.2882 0.250 Uiso 1 1 calc R . .
H20Q H 0.2727 0.6586 -0.2496 0.250 Uiso 1 1 calc R . .
H20R H 0.2051 0.5797 -0.2797 0.250 Uiso 1 1 calc R . .
C198 C 0.8816(15) 0.542(2) -0.3973(5) 0.194(9) Uiso 1 1 d DU . .
H19L H 0.8342 0.5757 -0.3956 0.291 Uiso 1 1 calc R . .
H19M H 0.8550 0.4782 -0.4099 0.291 Uiso 1 1 calc R . .
H19N H 0.9274 0.5701 -0.4110 0.291 Uiso 1 1 calc R . .
C202 C 0.5128(19) 0.7996(11) -0.3157(5) 0.178(7) Uiso 1 1 d DU . .
H20S H 0.5420 0.8251 -0.3351 0.214 Uiso 1 1 calc R . .
H20T H 0.4465 0.7879 -0.3219 0.214 Uiso 1 1 calc R . .
C4 C 0.7006(17) 0.4770(10) 0.3930(6) 0.141(7) Uani 1 1 d DU . .
H4A H 0.7103 0.4753 0.3676 0.212 Uiso 1 1 calc R . .
H4B H 0.7276 0.5386 0.4076 0.212 Uiso 1 1 calc R . .
H4C H 0.6356 0.4612 0.3945 0.212 Uiso 1 1 calc R . .
C6 C 0.8292(15) 0.0346(18) 0.5618(3) 0.152(7) Uani 1 1 d DU . .
H6A H 0.7786 0.0636 0.5654 0.228 Uiso 1 1 calc R . .
H6B H 0.8764 0.0594 0.5827 0.228 Uiso 1 1 calc R . .
H6C H 0.8079 -0.0316 0.5594 0.228 Uiso 1 1 calc R . .
C12 C 0.7450(12) 0.4077(12) 0.4077(5) 0.136(6) Uani 1 1 d DU . .
H12 H 0.8089 0.4301 0.4199 0.163 Uiso 1 1 calc R . .
C22 C 0.6732(17) 0.3693(14) 0.4304(5) 0.152(7) Uani 1 1 d DU . .
H22A H 0.6217 0.3272 0.4142 0.227 Uiso 1 1 calc R . .
H22B H 0.6530 0.4198 0.4446 0.227 Uiso 1 1 calc R . .
H22C H 0.6993 0.3366 0.4469 0.227 Uiso 1 1 calc R . .
C1 C 0.598(4) 0.634(4) -0.4184(9) 0.59(2) Uiso 1 1 d DU . .
H1A H 0.5318 0.6290 -0.4222 0.709 Uiso 1 1 calc R . .
H1B H 0.6250 0.6998 -0.4083 0.709 Uiso 1 1 calc R . .
C46 C 0.9259(13) 0.5440(13) -0.3589(6) 0.166(7) Uiso 1 1 d DU . .
H46 H 0.9100 0.4870 -0.3491 0.199 Uiso 1 1 calc R . .
C2 C 0.9651(16) -0.2206(14) 0.3680(6) 0.207(8) Uani 1 1 d DU . .
H2 H 1.0169 -0.1782 0.3609 0.249 Uiso 1 1 calc R . .
C3 C 0.8971(17) -0.0365(19) 0.5150(6) 0.192(8) Uani 1 1 d DU . .
H3A H 0.8748 -0.0791 0.5304 0.288 Uiso 1 1 calc R . .
H3B H 0.9632 -0.0238 0.5174 0.288 Uiso 1 1 calc R . .
H3C H 0.8720 -0.0638 0.4895 0.288 Uiso 1 1 calc R . .
C219 C 0.8652(12) 0.7982(12) 0.2390(5) 0.076(5) Uani 1 1 d U . .
H21I H 0.8162 0.7426 0.2341 0.114 Uiso 1 1 calc R . .
H21J H 0.8435 0.8502 0.2511 0.114 Uiso 1 1 calc R . .
H21K H 0.9159 0.7901 0.2547 0.114 Uiso 1 1 calc R . .
C220 C 0.4125(11) -0.2352(13) -0.1613(5) 0.086(4) Uiso 1 1 d DU . .
H22D H 0.3698 -0.2205 -0.1445 0.129 Uiso 1 1 calc R . .
H22E H 0.3835 -0.2914 -0.1793 0.129 Uiso 1 1 calc R . .
H22F H 0.4305 -0.1848 -0.1737 0.129 Uiso 1 1 calc R . .
C8 C 0.5593(11) -0.2611(11) 0.2471(3) 0.096(5) Uani 1 1 d DU . .
H8A H 0.5911 -0.2590 0.2258 0.144 Uiso 1 1 calc R . .
H8B H 0.4940 -0.2760 0.2394 0.144 Uiso 1 1 calc R . .
H8C H 0.5745 -0.3080 0.2593 0.144 Uiso 1 1 calc R . .
C11 C 0.5065(10) -0.1728(14) 0.2947(4) 0.111(6) Uani 1 1 d DU . .
H11I H 0.5079 -0.2160 0.3108 0.166 Uiso 1 1 calc R . .
H11J H 0.4503 -0.1933 0.2776 0.166 Uiso 1 1 calc R . .
H11K H 0.5094 -0.1120 0.3093 0.166 Uiso 1 1 calc R . .
C5 C 1.077(2) 0.398(2) 0.5228(7) 0.285(13) Uiso 1 1 d DU . .
H5A H 1.1073 0.4333 0.5064 0.428 Uiso 1 1 calc R . .
H5B H 1.1223 0.3945 0.5424 0.428 Uiso 1 1 calc R . .
H5C H 1.0320 0.4272 0.5333 0.428 Uiso 1 1 calc R . .
C7 C 0.5595(18) 0.125(2) 0.4644(7) 0.227(11) Uiso 1 1 d DU . .
H7A H 0.5663 0.0689 0.4723 0.341 Uiso 1 1 calc R . .
H7B H 0.5401 0.1648 0.4840 0.341 Uiso 1 1 calc R . .
H7C H 0.6174 0.1565 0.4585 0.341 Uiso 1 1 calc R . .
C64 C 1.110(2) 0.279(3) 0.4809(10) 0.295(14) Uiso 1 1 d DU . .
H64A H 1.1338 0.2327 0.4907 0.443 Uiso 1 1 calc R . .
H64B H 1.1572 0.3349 0.4842 0.443 Uiso 1 1 calc R . .
H64C H 1.0877 0.2553 0.4549 0.443 Uiso 1 1 calc R . .
C9 C 1.030(2) 0.2993(18) 0.5012(8) 0.275(11) Uiso 1 1 d DU . .
H9 H 0.9988 0.2536 0.5145 0.330 Uiso 1 1 calc R . .
C10 C 0.4158(15) 0.027(2) 0.4429(8) 0.244(11) Uiso 1 1 d DU . .
H10G H 0.4454 -0.0010 0.4603 0.367 Uiso 1 1 calc R . .
H10H H 0.3844 -0.0204 0.4218 0.367 Uiso 1 1 calc R . .
H10I H 0.3720 0.0568 0.4545 0.367 Uiso 1 1 calc R . .
C24 C 0.884(3) 0.9122(17) -0.1905(8) 0.301(14) Uiso 1 1 d DU . .
H24A H 0.9330 0.8850 -0.1989 0.451 Uiso 1 1 calc R . .
H24B H 0.8982 0.9381 -0.1644 0.451 Uiso 1 1 calc R . .
H24C H 0.8780 0.9607 -0.2035 0.451 Uiso 1 1 calc R . .
C13 C 0.826(3) 0.766(2) -0.1790(9) 0.286(14) Uiso 1 1 d DU . .
H13C H 0.7967 0.7624 -0.1572 0.428 Uiso 1 1 calc R . .
H13D H 0.8918 0.7854 -0.1722 0.428 Uiso 1 1 calc R . .
H13E H 0.8103 0.7061 -0.1956 0.428 Uiso 1 1 calc R . .
C221 C 0.738(2) 0.3105(16) -0.3050(8) 0.275(12) Uiso 1 1 d DU . .
H22G H 0.7901 0.3371 -0.2856 0.330 Uiso 1 1 calc R . .
H22H H 0.6922 0.2699 -0.2946 0.330 Uiso 1 1 calc R . .
C222 C 0.770(2) 0.249(2) -0.3360(7) 0.275(12) Uiso 1 1 d DU . .
H222 H 0.7958 0.2771 -0.3560 0.330 Uiso 1 1 calc R . .
C224 C 0.686(2) 0.169(2) -0.3456(9) 0.282(13) Uiso 1 1 d DU . .
H22I H 0.6739 0.1458 -0.3720 0.422 Uiso 1 1 calc R . .
H22J H 0.6336 0.1893 -0.3371 0.422 Uiso 1 1 calc R . .
H22K H 0.6962 0.1193 -0.3338 0.422 Uiso 1 1 calc R . .
C223 C 0.8309(19) 0.207(2) -0.3124(10) 0.277(13) Uiso 1 1 d DU . .
H22L H 0.8507 0.2476 -0.2884 0.416 Uiso 1 1 calc R . .
H22M H 0.8838 0.1987 -0.3243 0.416 Uiso 1 1 calc R . .
H22N H 0.7962 0.1472 -0.3095 0.416 Uiso 1 1 calc R . .
C14 C 0.886(2) -0.274(2) 0.3384(6) 0.217(9) Uani 1 1 d DU . .
H14A H 0.8330 -0.2962 0.3499 0.325 Uiso 1 1 calc R . .
H14B H 0.9031 -0.3256 0.3237 0.325 Uiso 1 1 calc R . .
H14C H 0.8716 -0.2330 0.3228 0.325 Uiso 1 1 calc R . .
C19 C 0.428(2) 0.2335(18) -0.4160(8) 0.305(13) Uiso 1 1 d DU . .
H19 H 0.4264 0.1816 -0.4033 0.366 Uiso 1 1 calc R . .
C15 C 0.709(4) 0.699(4) -0.451(2) 0.60(3) Uiso 1 1 d DU . .
H15C H 0.7037 0.7422 -0.4664 0.900 Uiso 1 1 calc R . .
H15D H 0.7604 0.6720 -0.4563 0.900 Uiso 1 1 calc R . .
H15E H 0.7199 0.7310 -0.4252 0.900 Uiso 1 1 calc R . .
C17 C 0.621(3) 0.622(4) -0.4576(7) 0.59(2) Uiso 1 1 d DU . .
H17 H 0.5738 0.6199 -0.4779 0.709 Uiso 1 1 calc R . .
C18 C 0.5133(18) 0.266(3) -0.4342(10) 0.320(15) Uiso 1 1 d DU . .
H18U H 0.5608 0.3077 -0.4158 0.480 Uiso 1 1 calc R . .
H18V H 0.4977 0.2983 -0.4530 0.480 Uiso 1 1 calc R . .
H18W H 0.5350 0.2131 -0.4451 0.480 Uiso 1 1 calc R . .
C1A C 0.664(6) 0.539(3) -0.4585(9) 0.59(3) Uiso 1 1 d DU . .
H1AA H 0.6511 0.5126 -0.4372 0.880 Uiso 1 1 calc R . .
H1AB H 0.7292 0.5588 -0.4582 0.880 Uiso 1 1 calc R . .
H1AC H 0.6377 0.4926 -0.4807 0.880 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Si1 O18 1.553(13) . ?
Si1 O21 1.623(13) . ?
Si1 O22 1.650(11) . ?
Si1 C85 1.871(8) . ?
Si2 O11 1.586(13) . ?
Si2 O5 1.592(10) . ?
Si2 O6 1.597(11) . ?
Si2 C96 1.858(8) . ?
Si3 O4 1.622(13) . ?
Si3 O2 1.622(12) . ?
Si3 O5 1.642(10) . ?
Si3 C150 1.840(10) . ?
Si4 O7 1.490(19) . ?
Si4 O6 1.564(11) . ?
Si4 O10 1.601(15) . ?
Si4 C205 1.835(10) . ?
Si5 O23 1.589(13) . ?
Si5 O22 1.599(11) . ?
Si5 O19 1.617(14) . ?
Si5 C123 1.890(9) . ?
Si6 O15 1.477(14) . ?
Si6 O17 1.542(13) . ?
Si6 O16 1.558(13) . ?
Si6 C189 1.849(10) . ?
Si7 O17 1.599(12) . ?
Si7 O24 1.611(12) . ?
Si7 O18 1.631(13) . ?
Si7 C118 1.860(9) . ?
Si8 O13 1.535(16) . ?
Si8 O14 1.556(16) . ?
Si8 O16 1.684(13) . ?
Si8 C139 1.874(9) . ?
Si9 O21 1.592(13) . ?
Si9 O20 1.646(16) . ?
Si9 O15 1.720(15) . ?
Si9 C209 1.812(19) . ?
Cl7 C120 1.756(9) . ?
Si16 O13 1.571(16) . ?
Si16 O23 1.623(13) . ?
Si16 O24 1.724(16) . ?
Si16 C211 1.851(10) . ?
Si10 O9 1.537(17) . ?
Si10 O8 1.626(17) . ?
Si10 O7 1.638(18) . ?
Si10 C170 1.874(9) . ?
Si12 O10 1.601(15) . ?
Si12 O2 1.637(12) . ?
Si12 O1 1.859(17) . ?
Si12 C202 1.860(10) . ?
Si14 O19 1.615(13) . ?
Si14 O20 1.654(16) . ?
Si14 O14 1.692(16) . ?
Si14 C207 1.854(7) . ?
Si13 O1 1.450(16) . ?
Si13 O3 1.573(18) . ?
Si13 O8 1.624(16) . ?
Si13 C1 1.846(10) . ?
Cl8 C120 1.744(9) . ?
Si11 O12 1.597(15) . ?
Si11 O11 1.612(13) . ?
Si11 O9 1.676(17) . ?
Si11 C221 1.855(10) . ?
Si15 O3 1.560(17) . ?
Si15 O4 1.575(14) . ?
Si15 O12 1.640(15) . ?
Si15 C191 1.856(10) . ?
Cl9 C120 1.755(9) . ?
Cl5 C181 1.740(9) . ?
O31 C43 1.370(15) . ?
O31 C94 1.432(16) . ?
O32 C28 1.394(16) . ?
O32 C30 1.409(16) . ?
O25 C50 1.307(16) . ?
O29 C49 1.388(15) . ?
O29 C81 1.424(17) . ?
C16 C32 1.376(19) . ?
C16 C31 1.431(18) . ?
C16 C21 1.440(19) . ?
N2 C50 1.323(17) . ?
N2 C53 1.412(17) . ?
N2 C92 1.433(13) . ?
O28 C55 1.179(15) . ?
Cl4 C181 1.734(9) . ?
C21 C38 1.374(19) . ?
C21 C48 1.480(19) . ?
N1 C52 1.359(17) . ?
N1 C55 1.434(18) . ?
N1 C86 1.458(13) . ?
C23 C34 1.360(19) . ?
C23 C35 1.448(19) . ?
C23 C33 1.494(19) . ?
O27 C52 1.165(16) . ?
O26 C53 1.248(16) . ?
C28 C47 1.343(19) . ?
C28 C33 1.389(18) . ?
C30 C71 1.356(18) . ?
C30 C57 1.379(17) . ?
C31 C33 1.437(19) . ?
C31 C43 1.457(19) . ?
C32 C69 1.372(18) . ?
C32 C35 1.474(19) . ?
C34 C61 1.399(18) . ?
C34 C45 1.416(19) . ?
C35 C49 1.367(19) . ?
C38 C62 1.354(17) . ?
C38 C53 1.49(2) . ?
C42 C111 1.350(18) . ?
C42 C108 1.396(17) . ?
C42 C83 1.51(2) . ?
C43 C62 1.395(18) . ?
C45 C70 1.381(18) . ?
C45 C52 1.54(2) . ?
C47 C61 1.438(19) . ?
C48 C66 1.293(19) . ?
C48 C50 1.49(2) . ?
C49 C70 1.453(19) . ?
C55 C61 1.451(19) . ?
O30 C99 1.413(16) . ?
O30 C69 1.458(17) . ?
C57 C74 1.402(18) . ?
Cl2 C112 1.753(9) . ?
C60 C108 1.374(18) . ?
C60 C94 1.388(18) . ?
C66 C69 1.339(19) . ?
C71 C87 1.396(18) . ?
C72 C94 1.295(17) . ?
C72 C111 1.405(19) . ?
C74 C127 1.426(19) . ?
C75 C86 1.3900 . ?
C75 C95 1.3900 . ?
C86 C180 1.3900 . ?
C180 C133 1.3900 . ?
C133 C96 1.3900 . ?
C96 C95 1.3900 . ?
Cl1 C112 1.749(9) . ?
Cl6 C181 1.729(9) . ?
C81 C97 1.389(19) . ?
C81 C89 1.407(18) . ?
C83 C107 1.458(18) . ?
C83 C119 1.507(19) . ?
C83 C102 1.57(2) . ?
C84 C88 1.360(19) . ?
C84 C89 1.374(19) . ?
C85 C128 1.3900 . ?
C85 C125 1.3900 . ?
C128 C105 1.3900 . ?
C105 C92 1.3900 . ?
C92 C110 1.3900 . ?
C110 C125 1.3900 . ?
C87 C127 1.429(18) . ?
C88 C101 1.456(18) . ?
C88 C117 1.49(2) . ?
C91 C109 1.312(18) . ?
C91 C115 1.485(19) . ?
C91 C104 1.53(2) . ?
Cl3 C112 1.749(9) . ?
C97 C101 1.363(19) . ?
C99 C116 1.364(18) . ?
C99 C103 1.426(18) . ?
C103 C115 1.334(18) . ?
C104 C219 1.43(2) . ?
C104 C186 1.54(2) . ?
C104 C185 1.60(2) . ?
C109 C116 1.379(18) . ?
C114 C117 1.556(19) . ?
C117 C187 1.47(2) . ?
C117 C188 1.539(19) . ?
C118 C12 1.536(10) . ?
C123 C131 1.541(6) . ?
C127 C182 1.513(19) . ?
C129 C139 1.531(10) . ?
C129 C6 1.538(10) . ?
C129 C3 1.556(10) . ?
C131 C8 1.525(9) . ?
C131 C11 1.538(15) . ?
C150 C193 1.55(3) . ?
C170 C46 1.542(10) . ?
C184 C182 1.541(9) . ?
C189 C9 1.554(10) . ?
C182 C183 1.523(9) . ?
C182 C220 1.565(9) . ?
C193 C204 1.54(3) . ?
C193 C197 1.68(4) . ?
C191 C19 1.529(10) . ?
C194 C46 1.537(10) . ?
C200 C203 1.544(10) . ?
C200 C201 1.551(10) . ?
C200 C202 1.555(10) . ?
C196 C19 1.552(10) . ?
C207 C2 1.544(7) . ?
C209 C210 1.39(3) . ?
C211 C212 1.553(10) . ?
C214 C210 1.33(3) . ?
C212 C7 1.540(10) . ?
C212 C10 1.556(10) . ?
C208 C2 1.547(7) . ?
C206 C205 1.543(7) . ?
C206 C13 1.553(10) . ?
C206 C24 1.558(10) . ?
C213 C210 1.60(3) . ?
C198 C46 1.540(10) . ?
C4 C12 1.538(10) . ?
C12 C22 1.536(10) . ?
C1 C17 1.544(10) . ?
C2 C14 1.539(10) . ?
C5 C9 1.555(10) . ?
C64 C9 1.548(10) . ?
C221 C222 1.548(10) . ?
C222 C224 1.547(10) . ?
C222 C223 1.556(10) . ?
C19 C18 1.552(10) . ?
C15 C17 1.550(10) . ?
C17 C1A 1.547(10) . ?

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
O18 Si1 O21 107.6(6) . . ?
O18 Si1 O22 107.9(6) . . ?
O21 Si1 O22 109.6(7) . . ?
O18 Si1 C85 111.5(6) . . ?
O21 Si1 C85 112.8(6) . . ?
O22 Si1 C85 107.3(5) . . ?
O11 Si2 O5 110.9(6) . . ?
O11 Si2 O6 106.6(6) . . ?
O5 Si2 O6 110.7(7) . . ?
O11 Si2 C96 107.9(6) . . ?
O5 Si2 C96 110.4(5) . . ?
O6 Si2 C96 110.2(5) . . ?
O4 Si3 O2 109.2(6) . . ?
O4 Si3 O5 107.1(6) . . ?
O2 Si3 O5 108.8(6) . . ?
O4 Si3 C150 107.7(10) . . ?
O2 Si3 C150 112.4(10) . . ?
O5 Si3 C150 111.4(10) . . ?
O7 Si4 O6 108.1(8) . . ?
O7 Si4 O10 105.4(8) . . ?
O6 Si4 O10 109.6(7) . . ?
O7 Si4 C205 94.4(14) . . ?
O6 Si4 C205 126.5(11) . . ?
O10 Si4 C205 110.0(14) . . ?
O23 Si5 O22 109.8(7) . . ?
O23 Si5 O19 105.6(7) . . ?
O22 Si5 O19 112.2(7) . . ?
O23 Si5 C123 113.9(7) . . ?
O22 Si5 C123 111.5(7) . . ?
O19 Si5 C123 103.6(7) . . ?
O15 Si6 O17 107.2(7) . . ?
O15 Si6 O16 106.2(10) . . ?
O17 Si6 O16 111.1(8) . . ?
O15 Si6 C189 115.2(13) . . ?
O17 Si6 C189 109.7(11) . . ?
O16 Si6 C189 107.4(14) . . ?
O17 Si7 O24 110.6(7) . . ?
O17 Si7 O18 108.7(7) . . ?
O24 Si7 O18 107.6(7) . . ?
O17 Si7 C118 108.9(9) . . ?
O24 Si7 C118 108.9(10) . . ?
O18 Si7 C118 112.0(7) . . ?
O13 Si8 O14 105.8(8) . . ?
O13 Si8 O16 112.1(9) . . ?
O14 Si8 O16 105.5(9) . . ?
O13 Si8 C139 108.7(8) . . ?
O14 Si8 C139 116.3(10) . . ?
O16 Si8 C139 108.5(10) . . ?
O21 Si9 O20 105.3(7) . . ?
O21 Si9 O15 110.8(7) . . ?
O20 Si9 O15 108.7(8) . . ?
O21 Si9 C209 109.6(9) . . ?
O20 Si9 C209 108.2(11) . . ?
O15 Si9 C209 113.8(8) . . ?
O13 Si16 O23 107.8(8) . . ?
O13 Si16 O24 111.1(7) . . ?
O23 Si16 O24 111.3(6) . . ?
O13 Si16 C211 112.7(11) . . ?
O23 Si16 C211 112.9(9) . . ?
O24 Si16 C211 101.0(13) . . ?
O9 Si10 O8 101.5(10) . . ?
O9 Si10 O7 113.0(9) . . ?
O8 Si10 O7 115.3(9) . . ?
O9 Si10 C170 110.9(10) . . ?
O8 Si10 C170 107.1(11) . . ?
O7 Si10 C170 108.7(9) . . ?
O10 Si12 O2 108.4(8) . . ?
O10 Si12 O1 104.0(7) . . ?
O2 Si12 O1 111.4(7) . . ?
O10 Si12 C202 112.0(10) . . ?
O2 Si12 C202 118.3(10) . . ?
O1 Si12 C202 101.7(9) . . ?
O19 Si14 O20 109.6(8) . . ?
O19 Si14 O14 111.9(8) . . ?
O20 Si14 O14 108.9(7) . . ?
O19 Si14 C207 105.0(11) . . ?
O20 Si14 C207 113.6(13) . . ?
O14 Si14 C207 107.9(9) . . ?
O1 Si13 O3 114.6(9) . . ?
O1 Si13 O8 103.3(9) . . ?
O3 Si13 O8 114.3(9) . . ?
O1 Si13 C1 90.1(14) . . ?
O3 Si13 C1 118(2) . . ?
O8 Si13 C1 113(2) . . ?
O12 Si11 O11 105.0(7) . . ?
O12 Si11 O9 110.7(10) . . ?
O11 Si11 O9 112.7(7) . . ?
O12 Si11 C221 110.4(12) . . ?
O11 Si11 C221 100.6(12) . . ?
O9 Si11 C221 116.6(14) . . ?
O3 Si15 O4 110.2(9) . . ?
O3 Si15 O12 110.7(9) . . ?
O4 Si15 O12 106.9(8) . . ?
O3 Si15 C191 104.6(16) . . ?
O4 Si15 C191 101.5(10) . . ?
O12 Si15 C191 122.4(15) . . ?
Si4 O6 Si2 150.2(7) . . ?
C43 O31 C94 113.9(10) . . ?
C28 O32 C30 120.7(11) . . ?
C49 O29 C81 117.9(11) . . ?
C32 C16 C31 122.4(14) . . ?
C32 C16 C21 121.5(14) . . ?
C31 C16 C21 116.0(14) . . ?
C50 N2 C53 122.2(13) . . ?
C50 N2 C92 120.2(12) . . ?
C53 N2 C92 117.5(12) . . ?
Si3 O2 Si12 147.0(7) . . ?
C38 C21 C16 122.6(14) . . ?
C38 C21 C48 124.0(14) . . ?
C16 C21 C48 113.4(14) . . ?
C52 N1 C55 128.3(13) . . ?
C52 N1 C86 113.3(12) . . ?
C55 N1 C86 118.4(11) . . ?
C34 C23 C35 121.3(14) . . ?
C34 C23 C33 122.3(14) . . ?
C35 C23 C33 116.3(13) . . ?
Si12 O10 Si4 157.8(10) . . ?
Si5 O22 Si1 147.0(7) . . ?
C47 C28 C33 123.9(15) . . ?
C47 C28 O32 118.9(13) . . ?
C33 C28 O32 116.7(13) . . ?
Si2 O5 Si3 141.7(7) . . ?
C71 C30 C57 123.3(15) . . ?
C71 C30 O32 115.3(13) . . ?
C57 C30 O32 121.4(13) . . ?
C16 C31 C33 118.7(14) . . ?
C16 C31 C43 117.9(13) . . ?
C33 C31 C43 123.0(14) . . ?
C69 C32 C16 115.8(14) . . ?
C69 C32 C35 127.3(15) . . ?
C16 C32 C35 116.9(14) . . ?
C28 C33 C31 128.7(15) . . ?
C28 C33 C23 112.8(13) . . ?
C31 C33 C23 118.5(13) . . ?
C23 C34 C61 122.2(15) . . ?
C23 C34 C45 118.8(14) . . ?
C61 C34 C45 119.0(14) . . ?
C49 C35 C23 116.7(13) . . ?
C49 C35 C32 123.3(14) . . ?
C23 C35 C32 119.9(14) . . ?
Si6 O17 Si7 153.2(10) . . ?
C62 C38 C21 121.0(14) . . ?
C62 C38 C53 120.0(15) . . ?
C21 C38 C53 118.9(14) . . ?
Si5 O23 Si16 149.6(7) . . ?
Si14 O19 Si5 145.8(11) . . ?
C111 C42 C108 118.2(14) . . ?
C111 C42 C83 121.2(13) . . ?
C108 C42 C83 120.6(13) . . ?
O31 C43 C62 120.6(14) . . ?
O31 C43 C31 119.0(12) . . ?
C62 C43 C31 120.2(14) . . ?
Si15 O4 Si3 156.3(9) . . ?
C70 C45 C34 122.4(14) . . ?
C70 C45 C52 117.2(14) . . ?
C34 C45 C52 120.4(14) . . ?
Si9 O21 Si1 147.9(8) . . ?
C28 C47 C61 123.4(15) . . ?
C66 C48 C21 122.7(14) . . ?
C66 C48 C50 125.2(15) . . ?
C21 C48 C50 112.2(14) . . ?
C35 C49 O29 117.8(13) . . ?
C35 C49 C70 122.6(14) . . ?
O29 C49 C70 118.9(13) . . ?
O25 C50 N2 120.7(13) . . ?
O25 C50 C48 114.2(14) . . ?
N2 C50 C48 124.6(15) . . ?
Si1 O18 Si7 156.3(9) . . ?
O27 C52 N1 125.0(15) . . ?
O27 C52 C45 120.7(14) . . ?
N1 C52 C45 114.3(14) . . ?
O26 C53 N2 119.4(13) . . ?
O26 C53 C38 122.6(14) . . ?
N2 C53 C38 117.9(14) . . ?
Si6 O16 Si8 148.3(8) . . ?
O28 C55 N1 121.8(14) . . ?
O28 C55 C61 124.4(15) . . ?
N1 C55 C61 113.8(14) . . ?
C99 O30 C69 119.4(11) . . ?
C30 C57 C74 118.2(14) . . ?
Si8 O14 Si14 147.2(9) . . ?
C108 C60 C94 122.2(14) . . ?
C34 C61 C47 114.7(14) . . ?
C34 C61 C55 124.0(14) . . ?
C47 C61 C55 120.7(14) . . ?
C38 C62 C43 120.3(15) . . ?
Si10 O9 Si11 147.6(9) . . ?
Si15 O3 Si13 150.8(9) . . ?
Si2 O11 Si11 154.9(9) . . ?
C48 C66 C69 119.4(16) . . ?
Si11 O12 Si15 139.3(9) . . ?
Si6 O15 Si9 153.5(8) . . ?
C66 C69 C32 125.1(16) . . ?
C66 C69 O30 121.7(14) . . ?
C32 C69 O30 113.2(13) . . ?
C45 C70 C49 116.2(14) . . ?
C30 C71 C87 118.1(14) . . ?
C94 C72 C111 122.0(15) . . ?
Si7 O24 Si16 139.2(11) . . ?
C57 C74 C127 122.3(14) . . ?
C86 C75 C95 120.0 . . ?
C180 C86 C75 120.0 . . ?
C180 C86 N1 118.4(8) . . ?
C75 C86 N1 121.6(7) . . ?
C133 C180 C86 120.0 . . ?
C180 C133 C96 120.0 . . ?
C95 C96 C133 120.0 . . ?
C95 C96 Si2 123.7(6) . . ?
C133 C96 Si2 116.3(6) . . ?
C96 C95 C75 120.0 . . ?
Si9 O20 Si14 147.6(10) . . ?
Si8 O13 Si16 155.9(9) . . ?
C97 C81 C89 119.3(15) . . ?
C97 C81 O29 125.0(13) . . ?
C89 C81 O29 115.5(13) . . ?
Si4 O7 Si10 147.5(10) . . ?
C107 C83 C119 108.6(12) . . ?
C107 C83 C42 115.1(12) . . ?
C119 C83 C42 109.2(13) . . ?
C107 C83 C102 108.9(14) . . ?
C119 C83 C102 104.8(12) . . ?
C42 C83 C102 109.8(12) . . ?
C88 C84 C89 124.4(15) . . ?
C128 C85 C125 120.0 . . ?
C128 C85 Si1 117.8(5) . . ?
C125 C85 Si1 121.9(5) . . ?
C85 C128 C105 120.0 . . ?
C92 C105 C128 120.0 . . ?
C110 C92 C105 120.0 . . ?
C110 C92 N2 121.4(7) . . ?
C105 C92 N2 118.5(7) . . ?
C92 C110 C125 120.0 . . ?
C110 C125 C85 120.0 . . ?
C71 C87 C127 123.0(14) . . ?
C84 C88 C101 117.2(14) . . ?
C84 C88 C117 127.0(14) . . ?
C101 C88 C117 115.8(14) . . ?
C84 C89 C81 118.1(15) . . ?
C109 C91 C115 120.6(14) . . ?
C109 C91 C104 121.6(14) . . ?
C115 C91 C104 117.8(13) . . ?
C72 C94 C60 118.0(15) . . ?
C72 C94 O31 125.9(14) . . ?
C60 C94 O31 115.8(12) . . ?
C101 C97 C81 122.3(14) . . ?
Si13 O8 Si10 146.0(11) . . ?
C116 C99 O30 118.8(13) . . ?
C116 C99 C103 123.2(14) . . ?
O30 C99 C103 117.9(13) . . ?
C97 C101 C88 118.7(15) . . ?
C115 C103 C99 118.7(15) . . ?
C219 C104 C91 111.7(14) . . ?
C219 C104 C186 107.5(14) . . ?
C91 C104 C186 113.8(13) . . ?
C219 C104 C185 104.3(14) . . ?
C91 C104 C185 106.8(13) . . ?
C186 C104 C185 112.2(14) . . ?
C60 C108 C42 118.6(14) . . ?
C91 C109 C116 122.7(15) . . ?
C42 C111 C72 120.9(14) . . ?
Cl3 C112 Cl1 106.9(7) . . ?
Cl3 C112 Cl2 103.5(7) . . ?
Cl1 C112 Cl2 105.0(7) . . ?
C103 C115 C91 117.7(14) . . ?
C99 C116 C109 116.9(15) . . ?
C187 C117 C88 114.0(14) . . ?
C187 C117 C188 105.4(13) . . ?
C88 C117 C188 109.5(12) . . ?
C187 C117 C114 112.2(14) . . ?
C88 C117 C114 111.9(13) . . ?
C188 C117 C114 103.1(12) . . ?
C12 C118 Si7 117.1(12) . . ?
Cl8 C120 Cl9 107.5(6) . . ?
Cl8 C120 Cl7 108.5(6) . . ?
Cl9 C120 Cl7 106.3(6) . . ?
C131 C123 Si5 112.4(9) . . ?
C74 C127 C87 114.7(14) . . ?
C74 C127 C182 123.1(13) . . ?
C87 C127 C182 122.0(13) . . ?
C139 C129 C6 101.9(8) . . ?
C139 C129 C3 98.9(8) . . ?
C6 C129 C3 98.6(8) . . ?
C8 C131 C11 100.5(9) . . ?
C8 C131 C123 102.2(7) . . ?
C11 C131 C123 100.6(9) . . ?
C129 C139 Si8 114.1(11) . . ?
C193 C150 Si3 110.0(17) . . ?
C46 C170 Si10 107.3(12) . . ?
Si13 O1 Si12 142.5(12) . . ?
C9 C189 Si6 112(2) . . ?
C127 C182 C183 114.0(12) . . ?
C127 C182 C184 112.3(12) . . ?
C183 C182 C184 112.5(13) . . ?
C127 C182 C220 108.6(12) . . ?
C183 C182 C220 106.9(12) . . ?
C184 C182 C220 101.6(13) . . ?
C204 C193 C150 107(2) . . ?
C204 C193 C197 117(2) . . ?
C150 C193 C197 103(2) . . ?
C19 C191 Si15 123(2) . . ?
Cl6 C181 Cl4 108.3(7) . . ?
Cl6 C181 Cl5 107.6(7) . . ?
Cl4 C181 Cl5 108.6(7) . . ?
C203 C200 C201 99.3(8) . . ?
C203 C200 C202 99.6(8) . . ?
C201 C200 C202 98.2(8) . . ?
C2 C207 Si14 117.3(15) . . ?
C210 C209 Si9 117.4(18) . . ?
C212 C211 Si16 130.0(15) . . ?
C7 C212 C211 99.5(8) . . ?
C7 C212 C10 98.9(8) . . ?
C211 C212 C10 98.3(8) . . ?
C205 C206 C13 98.9(8) . . ?
C205 C206 C24 98.2(8) . . ?
C13 C206 C24 98.3(8) . . ?
C206 C205 Si4 119(2) . . ?
C214 C210 C209 120(2) . . ?
C214 C210 C213 106(2) . . ?
C209 C210 C213 103.7(19) . . ?
C200 C202 Si12 106.9(13) . . ?
C22 C12 C118 100.8(8) . . ?
C22 C12 C4 100.2(8) . . ?
C118 C12 C4 100.2(8) . . ?
C17 C1 Si13 138.7(9) . . ?
C194 C46 C198 100.4(8) . . ?
C194 C46 C170 100.9(8) . . ?
C198 C46 C170 99.4(8) . . ?
C14 C2 C207 99.2(8) . . ?
C14 C2 C208 99.3(8) . . ?
C207 C2 C208 99.6(7) . . ?
C64 C9 C189 98.1(8) . . ?
C64 C9 C5 98.5(8) . . ?
C189 C9 C5 98.3(8) . . ?
C222 C221 Si11 120(2) . . ?
C224 C222 C221 98.6(8) . . ?
C224 C222 C223 98.4(8) . . ?
C221 C222 C223 98.4(8) . . ?
C191 C19 C18 99.1(9) . . ?
C191 C19 C196 99.5(9) . . ?
C18 C19 C196 98.7(8) . . ?
C1 C17 C1A 99.2(9) . . ?
C1 C17 C15 98.4(9) . . ?
C1A C17 C15 98.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.133

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lxy-01-abs
_database_code_depnum_ccdc_archive 'CCDC 1022045'
_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H146 N2 O28 Si16'
_chemical_formula_sum            'C86 H146 N2 O28 Si16'
_chemical_formula_weight         2105.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3824(2)
_cell_length_b                   21.8344(4)
_cell_length_c                   23.7734(5)
_cell_angle_alpha                86.5313(16)
_cell_angle_beta                 81.6042(18)
_cell_angle_gamma                83.2088(17)
_cell_volume                     5798.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28096
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      70.65

_exptl_crystal_description       needle-like
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60760
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         70.65
_reflns_number_total             21454
_reflns_number_gt                13017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1280P)²+81.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21454
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     608
_refine_ls_R_factor_all          0.3009
_refine_ls_R_factor_gt           0.2148
_refine_ls_wR_factor_ref         0.5282
_refine_ls_wR_factor_gt          0.5006
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.390
_refine_ls_shift/su_max          6.113
_refine_ls_shift/su_mean         0.166

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
Si2 Si 0.3100(3) 0.16878(15) 0.73856(15) 0.1287(3) Uani 1 1 d U . .
Si4 Si 0.0594(2) 0.15585(11) 0.80472(11) 0.1070(4) Uani 1 1 d U . .
Si6 Si 1.77329(14) 0.29515(8) 0.07018(8) 0.0637(3) Uani 1 1 d U . .
Si8 Si 0.1553(3) 0.21943(12) 0.58036(11) 0.1200(4) Uani 1 1 d U . .
Si9 Si -0.04436(17) 0.27608(11) 0.74385(10) 0.0920(3) Uani 1 1 d U . .
Si12 Si 1.82249(13) 0.38919(8) 0.15736(7) 0.0577(3) Uani 1 1 d U . .
Si14 Si 2.18594(15) 0.29749(9) 0.15526(8) 0.0669(3) Uani 1 1 d U . .
Si16 Si 1.93811(17) 0.28082(10) 0.22742(8) 0.0783(3) Uani 1 1 d U . .
Si17 Si 2.06572(12) 0.40684(7) 0.08637(6) 0.0464(3) Uani 1 1 d U . .
Si19 Si 0.2601(3) 0.09581(14) 0.63994(17) 0.1362(4) Uani 1 1 d U . .
Si22 Si 1.89143(17) 0.18845(9) 0.14048(10) 0.0798(3) Uani 1 1 d U . .
Si23 Si 2.01701(14) 0.31467(7) -0.00105(7) 0.0544(3) Uani 1 1 d U . .
Si26 Si -0.0974(3) 0.20257(14) 0.64645(14) 0.1206(3) Uani 1 1 d U . .
Si28 Si 0.20734(17) 0.28966(11) 0.67949(9) 0.0897(3) Uani 1 1 d U . .
O30 O 1.2760(4) 0.4773(3) 0.19831(18) 0.0907(17) Uani 1 1 d U . .
Si32 Si 2.14025(18) 0.20688(9) 0.06831(10) 0.0798(3) Uani 1 1 d U . .
Si34 Si 0.0035(2) 0.08093(10) 0.70760(14) 0.1109(4) Uani 1 1 d U . .
O35 O 2.0753(4) 0.2868(2) 0.20454(19) 0.0784(10) Uani 1 1 d U . .
O38 O 0.0198(5) 0.1130(2) 0.7685(2) 0.0962(8) Uani 1 1 d U . .
O39 O 1.7998(4) 0.22956(19) 0.1044(2) 0.0711(6) Uani 1 1 d U . .
O42 O 0.2006(6) 0.1539(3) 0.7855(3) 0.1353(13) Uani 1 1 d U . .
O43 O 2.2013(4) 0.2416(2) 0.1129(2) 0.0830(6) Uani 1 1 d U . .
O45 O 1.9395(3) 0.41926(19) 0.12627(18) 0.0687(8) Uani 1 1 d U . .
N47 N 0.5769(4) 0.4097(3) 0.5950(2) 0.0664(12) Uani 1 1 d U . .
N50 N 1.3936(4) 0.4650(2) 0.26852(19) 0.0552(9) Uani 1 1 d U . .
O51 O 0.0766(4) 0.3028(3) 0.7143(2) 0.1054(11) Uani 1 1 d U . .
O1 O 1.8593(4) 0.3429(2) 0.20950(19) 0.0797(6) Uani 1 1 d U . .
O4 O 1.8805(3) 0.30193(17) 0.01806(17) 0.0601(8) Uani 1 1 d U . .
C5 C 1.2841(5) 0.4675(3) 0.2479(2) 0.0587(12) Uani 1 1 d U . .
O7 O 1.7734(3) 0.34980(19) 0.11255(18) 0.0655(6) Uani 1 1 d U . .
O3 O 1.5096(3) 0.4511(3) 0.33803(19) 0.0839(15) Uani 1 1 d U . .
O11 O 0.2262(7) 0.1551(3) 0.5943(3) 0.1329(10) Uani 1 1 d U . .
O5 O 0.6926(4) 0.4004(3) 0.66512(18) 0.0918(17) Uani 1 1 d U . .
O16 O 0.0047(6) 0.2136(3) 0.5985(2) 0.1190(12) Uani 1 1 d U . .
O10 O 0.4623(4) 0.4230(3) 0.5247(2) 0.109(2) Uani 1 1 d U . .
O19 O 2.0436(3) 0.37340(17) 0.03043(16) 0.0581(6) Uani 1 1 d U . .
O22 O -0.0087(5) 0.2206(3) 0.7882(3) 0.1401(9) Uani 1 1 d U . .
O23 O 2.1018(4) 0.2574(2) 0.01842(19) 0.0705(6) Uani 1 1 d U . .
O25 O 1.8979(4) 0.2248(2) 0.1981(2) 0.0866(7) Uani 1 1 d U . .
O2 O 2.1529(3) 0.36023(17) 0.12036(18) 0.0606(6) Uani 1 1 d U . .
C4 C 0.4675(5) 0.4088(3) 0.6372(3) 0.0727(7) Uani 1 1 d U . .
H4A H 0.4872 0.4161 0.6744 0.087 Uiso 1 1 calc R . .
H4B H 0.4093 0.4424 0.6274 0.087 Uiso 1 1 calc R . .
C2 C 1.1044(4) 0.4268(3) 0.4474(2) 0.0476(11) Uani 1 1 d U . .
C8 C 0.6864(5) 0.4054(3) 0.6147(2) 0.0616(13) Uani 1 1 d U . .
O6 O 0.2798(5) 0.2359(3) 0.7110(3) 0.1099(9) Uani 1 1 d U . .
O12 O -0.0939(5) 0.2479(2) 0.6961(3) 0.1182(7) Uani 1 1 d U . .
C14 C 0.7581(5) 0.4398(4) 0.3986(3) 0.079(2) Uani 1 1 d U . .
H14 H 0.7482 0.4467 0.3605 0.095 Uiso 1 1 calc R . .
C15 C 1.3041(4) 0.4416(3) 0.3666(2) 0.0499(11) Uani 1 1 d U . .
O18 O -0.0754(6) 0.1301(3) 0.6690(3) 0.1302(8) Uani 1 1 d U . .
O8 O 0.1970(5) 0.2685(3) 0.6170(2) 0.1105(8) Uani 1 1 d U . .
C23 C 1.4108(4) 0.4526(3) 0.3239(2) 0.0567(12) Uani 1 1 d U . .
C25 C 1.4972(5) 0.4822(3) 0.2280(3) 0.0616(8) Uani 1 1 d U . .
H25A H 1.5368 0.5115 0.2455 0.074 Uiso 1 1 calc R . .
H25B H 1.4683 0.5028 0.1946 0.074 Uiso 1 1 calc R . .
O27 O 2.0215(4) 0.1820(2) 0.1034(2) 0.0830(9) Uani 1 1 d U . .
C30 C 0.8697(4) 0.4354(3) 0.4139(2) 0.0512(12) Uani 1 1 d U . .
C31 C 1.0893(4) 0.4373(2) 0.3900(2) 0.0417(10) Uani 1 1 d U . .
O33 O 0.3181(7) 0.1213(3) 0.6948(4) 0.1491(7) Uani 1 1 d U . .
C36 C 0.9763(4) 0.4417(3) 0.3711(2) 0.0509(12) Uani 1 1 d U . .
C38 C 1.1919(4) 0.4456(2) 0.3482(2) 0.0439(10) Uani 1 1 d U . .
C39 C 0.9990(4) 0.4183(2) 0.4907(2) 0.0450(10) Uani 1 1 d U . .
C42 C 0.5605(5) 0.4188(3) 0.5384(3) 0.0690(16) Uani 1 1 d U . .
C43 C 1.1786(5) 0.4568(3) 0.2912(2) 0.0567(13) Uani 1 1 d U . .
C46 C 0.6696(4) 0.4232(3) 0.4952(2) 0.0604(14) Uani 1 1 d U . .
C47 C 1.2169(4) 0.4233(3) 0.4631(2) 0.0644(16) Uani 1 1 d U . .
H47 H 1.2271 0.4160 0.5011 0.077 Uiso 1 1 calc R . .
O50 O 0.1332(7) 0.0694(3) 0.6667(3) 0.1416(11) Uani 1 1 d U . .
C51 C 0.6572(5) 0.4340(4) 0.4403(3) 0.085(2) Uani 1 1 d U . .
H51 H 0.5814 0.4377 0.4294 0.102 Uiso 1 1 calc R . .
C54 C 1.6258(7) 0.3023(4) 0.0443(4) 0.1130(3) Uani 1 1 d U . .
H54A H 1.5657 0.3031 0.0778 0.136 Uiso 1 1 calc R . .
H54B H 1.6159 0.3426 0.0250 0.136 Uiso 1 1 calc R . .
C55 C 2.0409(7) 0.3311(4) -0.0786(3) 0.0974(3) Uani 1 1 d U . .
H55A H 2.0294 0.2943 -0.0971 0.117 Uiso 1 1 calc R . .
H55B H 1.9796 0.3633 -0.0878 0.117 Uiso 1 1 calc R . .
C57 C -0.1477(7) 0.3358(4) 0.7788(4) 0.1148(3) Uani 1 1 d U . .
H57A H -0.1019 0.3598 0.7988 0.138 Uiso 1 1 calc R . .
H57B H -0.1785 0.3630 0.7493 0.138 Uiso 1 1 calc R . .
C60 C 2.3214(4) 0.30092(19) 0.1896(2) 0.1427(3) Uani 1 1 d DU . .
H60A H 2.3743 0.3252 0.1642 0.171 Uiso 1 1 calc R . .
H60B H 2.2967 0.3238 0.2238 0.171 Uiso 1 1 calc R . .
C61 C 1.3164(4) 0.4307(3) 0.4217(3) 0.0708(18) Uani 1 1 d U . .
H61 H 1.3921 0.4280 0.4327 0.085 Uiso 1 1 calc R . .
C64 C 1.7054(5) 0.4513(3) 0.1826(3) 0.0680(12) Uani 1 1 d U . .
H64A H 1.7351 0.4742 0.2102 0.082 Uiso 1 1 calc R . .
H64B H 1.6908 0.4795 0.1506 0.082 Uiso 1 1 calc R . .
C66 C 0.8854(4) 0.4244(2) 0.4719(2) 0.0439(10) Uani 1 1 d U . .
C67 C 0.4126(5) 0.3502(3) 0.6406(3) 0.0789(10) Uani 1 1 d U . .
H67A H 0.4618 0.3179 0.6589 0.095 Uiso 1 1 calc R . .
H67B H 0.4075 0.3378 0.6026 0.095 Uiso 1 1 calc R . .
C69 C 1.5865(5) 0.4289(3) 0.2097(3) 0.0673(13) Uani 1 1 d U . .
H69A H 1.5558 0.4058 0.1825 0.081 Uiso 1 1 calc R . .
H69B H 1.5995 0.4014 0.2425 0.081 Uiso 1 1 calc R . .
C73 C 0.7945(4) 0.4083(3) 0.5711(2) 0.0557(12) Uani 1 1 d U . .
C76 C 0.7822(4) 0.4175(3) 0.5135(2) 0.0474(11) Uani 1 1 d U . .
C77 C 1.0070(5) 0.4080(3) 0.5478(2) 0.0642(15) Uani 1 1 d U . .
H77 H 1.0817 0.4046 0.5598 0.077 Uiso 1 1 calc R . .
C80 C 0.2872(5) 0.3588(4) 0.6749(3) 0.0950(11) Uani 1 1 d U . .
H80A H 0.2403 0.3928 0.6574 0.114 Uiso 1 1 calc R . .
H80B H 0.2938 0.3700 0.7130 0.114 Uiso 1 1 calc R . .
C6 C 2.1303(5) 0.4821(3) 0.0673(3) 0.0772(3) Uani 1 1 d U . .
H6A H 2.0714 0.5109 0.0511 0.093 Uiso 1 1 calc R . .
H6B H 2.1458 0.4992 0.1019 0.093 Uiso 1 1 calc R . .
C17 C 2.2416(10) 0.1435(5) 0.0345(5) 0.1434(3) Uani 1 1 d U . .
H17A H 2.1982 0.1248 0.0091 0.172 Uiso 1 1 calc R . .
H17B H 2.3066 0.1617 0.0109 0.172 Uiso 1 1 calc R . .
C1 C 0.9684(5) 0.4520(4) 0.3140(2) 0.0738(18) Uani 1 1 d U . .
H1 H 0.8941 0.4535 0.3018 0.089 Uiso 1 1 calc R . .
C3 C 0.9047(5) 0.4025(3) 0.5885(2) 0.0660(16) Uani 1 1 d U . .
H3 H 0.9124 0.3949 0.6268 0.079 Uiso 1 1 calc R . .
C7 C 1.0690(5) 0.4603(4) 0.2736(2) 0.076(2) Uani 1 1 d U . .
H7 H 1.0610 0.4680 0.2354 0.091 Uiso 1 1 calc R . .
C10 C 2.2457(5) 0.4766(3) 0.0253(3) 0.0797(3) Uani 1 1 d U . .
H10 H 2.2293 0.4543 -0.0067 0.096 Uiso 1 1 calc R . .
C11 C 2.1633(7) 0.3511(4) -0.1042(3) 0.0986(3) Uani 1 1 d U . .
H11 H 2.1907 0.3763 -0.0770 0.118 Uiso 1 1 calc R . .
C9 C 1.9217(3) 0.2695(4) 0.3078(2) 0.1925(3) Uani 1 1 d DU . .
H9A H 1.9951 0.2471 0.3177 0.231 Uiso 1 1 calc R . .
H9B H 1.9141 0.3099 0.3237 0.231 Uiso 1 1 calc R . .
C12 C -0.2540(5) 0.3189(3) 0.8206(3) 0.1154(3) Uani 1 1 d DU . .
H12 H -0.2248 0.2888 0.8490 0.139 Uiso 1 1 calc R . .
C18 C 1.4769(8) 0.2778(6) -0.0130(5) 0.166(3) Uani 1 1 d U . .
H18A H 1.4157 0.2582 0.0112 0.249 Uiso 1 1 calc R . .
H18B H 1.4809 0.2652 -0.0513 0.249 Uiso 1 1 calc R . .
H18C H 1.4584 0.3218 -0.0120 0.249 Uiso 1 1 calc R . .
C21 C 1.5956(7) 0.2592(4) 0.0077(4) 0.1151(3) Uani 1 1 d U . .
H21 H 1.6523 0.2651 -0.0269 0.138 Uiso 1 1 calc R . .
C24 C 1.8469(3) 0.1077(3) 0.1516(3) 0.2182(3) Uani 1 1 d DU . .
H24A H 1.8730 0.0866 0.1164 0.262 Uiso 1 1 calc R . .
H24B H 1.8909 0.0864 0.1803 0.262 Uiso 1 1 calc R . .
C26 C -0.2485(4) 0.22308(18) 0.61570(19) 0.2664(3) Uani 1 1 d DU . .
H26A H -0.3066 0.2414 0.6457 0.320 Uiso 1 1 calc R . .
H26B H -0.2362 0.2549 0.5858 0.320 Uiso 1 1 calc R . .
C13 C 2.1562(12) 0.3887(5) -0.1595(4) 0.170(3) Uani 1 1 d U . .
H13A H 2.1081 0.3701 -0.1822 0.255 Uiso 1 1 calc R . .
H13B H 2.2352 0.3900 -0.1800 0.255 Uiso 1 1 calc R . .
H13C H 2.1210 0.4300 -0.1515 0.255 Uiso 1 1 calc R . .
C33 C 2.2513(8) 0.2953(7) -0.1149(5) 0.189(3) Uani 1 1 d U . .
H33A H 2.2404 0.2659 -0.0834 0.283 Uiso 1 1 calc R . .
H33B H 2.3309 0.3070 -0.1192 0.283 Uiso 1 1 calc R . .
H33C H 2.2391 0.2771 -0.1491 0.283 Uiso 1 1 calc R . .
C35 C 0.4550(5) 0.1667(2) 0.7685(2) 0.2037(3) Uani 1 1 d DU . .
H35A H 0.5168 0.1785 0.7386 0.244 Uiso 1 1 calc R . .
H35B H 0.4456 0.1964 0.7980 0.244 Uiso 1 1 calc R . .
C37 C 0.1720(4) 0.2443(5) 0.5046(2) 0.3221(5) Uiso 1 1 d DU . .
H37A H 0.0949 0.2440 0.4918 0.387 Uiso 1 1 calc R . .
H37B H 0.1892 0.2870 0.5020 0.387 Uiso 1 1 calc R . .
C40 C 2.4719(3) 0.2664(3) 0.2467(2) 0.2296(9) Uani 1 1 d DU . .
H40A H 2.5408 0.2817 0.2247 0.344 Uiso 1 1 calc R . .
H40B H 2.4969 0.2339 0.2728 0.344 Uiso 1 1 calc R . .
H40C H 2.4250 0.2993 0.2676 0.344 Uiso 1 1 calc R . .
C16 C -0.0603(5) 0.0041(2) 0.71620(18) 0.2662(5) Uiso 1 1 d DU . .
H16A H 0.0054 -0.0281 0.7191 0.319 Uiso 1 1 calc R . .
H16B H -0.1128 0.0033 0.7522 0.319 Uiso 1 1 calc R . .
C19 C 2.2731(8) 0.5364(4) 0.0026(5) 0.194(2) Uani 1 1 d U . .
H19A H 2.2002 0.5624 -0.0011 0.290 Uiso 1 1 calc R . .
H19B H 2.3206 0.5325 -0.0341 0.290 Uiso 1 1 calc R . .
H19C H 2.3168 0.5544 0.0278 0.290 Uiso 1 1 calc R . .
C1A C 2.3452(8) 0.4436(5) 0.0447(5) 0.1890(15) Uani 1 1 d U . .
H1AA H 2.3426 0.4497 0.0846 0.283 Uiso 1 1 calc R . .
H1AB H 2.4165 0.4579 0.0241 0.283 Uiso 1 1 calc R . .
H1AC H 2.3452 0.4005 0.0390 0.283 Uiso 1 1 calc R . .
C1B C 0.4936(4) 0.1018(3) 0.7934(2) 0.2070(3) Uani 1 1 d DU . .
H1B H 0.4768 0.0656 0.7748 0.248 Uiso 1 1 calc R . .
C1C C 1.8166(4) 0.2353(3) 0.33738(19) 0.1942(3) Uani 1 1 d DU . .
H1C H 1.8106 0.1937 0.3257 0.233 Uiso 1 1 calc R . .
C1D C 2.3060(4) 0.2110(2) 0.2500(2) 0.2276(11) Uani 1 1 d DU . .
H1DA H 2.2647 0.2413 0.2756 0.341 Uiso 1 1 calc R . .
H1DB H 2.3474 0.1786 0.2711 0.341 Uiso 1 1 calc R . .
H1DC H 2.2495 0.1940 0.2308 0.341 Uiso 1 1 calc R . .
C1E C 2.3957(4) 0.2411(2) 0.2063(2) 0.1443(3) Uani 1 1 d DU . .
H1E H 2.4382 0.2158 0.1754 0.173 Uiso 1 1 calc R . .
C1G C 1.8302(6) 0.2438(5) 0.40026(15) 0.264(5) Uani 1 1 d DU . .
H1GA H 1.9002 0.2187 0.4097 0.396 Uiso 1 1 calc R . .
H1GB H 1.7610 0.2317 0.4246 0.396 Uiso 1 1 calc R . .
H1GC H 1.8376 0.2864 0.4055 0.396 Uiso 1 1 calc R . .
C1H C 2.2942(10) 0.0944(5) 0.0693(2) 0.1464(3) Uani 1 1 d DU . .
H1H H 2.3587 0.1162 0.0788 0.176 Uiso 1 1 d R . .
C1J C -0.1307(5) -0.0132(2) 0.6694(2) 0.2664(6) Uiso 1 1 d DU . .
H1J H -0.2000 0.0148 0.6604 0.320 Uiso 1 1 calc R . .
C1K C -0.3336(6) 0.2874(4) 0.7869(4) 0.2361(8) Uani 1 1 d DU . .
H1KA H -0.4075 0.3132 0.7853 0.354 Uiso 1 1 calc R . .
H1KB H -0.3496 0.2484 0.8054 0.354 Uiso 1 1 calc R . .
H1KC H -0.2934 0.2810 0.7490 0.354 Uiso 1 1 calc R . .
C1L C 2.2495(12) 0.0746(5) 0.1307(3) 0.208(3) Uani 1 1 d DU . .
H1LA H 2.2036 0.1090 0.1497 0.311 Uiso 1 1 calc R . .
H1LB H 2.3165 0.0604 0.1502 0.311 Uiso 1 1 calc R . .
H1LC H 2.2002 0.0417 0.1309 0.311 Uiso 1 1 calc R . .
C22 C -0.3229(11) 0.3706(6) 0.8502(7) 0.2418(15) Uani 1 1 d U . .
H22A H -0.2712 0.4012 0.8543 0.363 Uiso 1 1 calc R . .
H22B H -0.3582 0.3564 0.8871 0.363 Uiso 1 1 calc R . .
H22C H -0.3847 0.3882 0.8287 0.363 Uiso 1 1 calc R . .
C1M C 1.7122(4) 0.2853(4) 0.3310(3) 0.272(2) Uani 1 1 d DU . .
H1MA H 1.7193 0.3200 0.3527 0.408 Uiso 1 1 calc R . .
H1MB H 1.6381 0.2689 0.3445 0.408 Uiso 1 1 calc R . .
H1MC H 1.7139 0.2983 0.2916 0.408 Uiso 1 1 calc R . .
C1N C -0.3058(4) 0.1716(2) 0.5913(2) 0.2677(3) Uani 1 1 d DU . .
H1N H -0.3425 0.1408 0.6177 0.321 Uiso 1 1 calc R . .
C1Q C 2.3710(17) 0.0443(7) 0.0377(8) 0.3142(14) Uani 1 1 d U . .
H1QA H 2.3256 0.0265 0.0132 0.471 Uiso 1 1 calc R . .
H1QB H 2.3991 0.0131 0.0643 0.471 Uiso 1 1 calc R . .
H1QC H 2.4380 0.0610 0.0153 0.471 Uiso 1 1 calc R . .
C1R C -0.3847(4) 0.2120(3) 0.5524(2) 0.2790(11) Uani 1 1 d DU . .
H1RA H -0.4471 0.2365 0.5754 0.419 Uiso 1 1 calc R . .
H1RB H -0.4195 0.1859 0.5298 0.419 Uiso 1 1 calc R . .
H1RC H -0.3366 0.2387 0.5278 0.419 Uiso 1 1 calc R . .
C1S C 1.6137(15) 0.1996(6) 0.0182(7) 0.272(5) Uani 1 1 d U . .
H1SA H 1.6871 0.1833 -0.0038 0.407 Uiso 1 1 calc R . .
H1SB H 1.5487 0.1803 0.0081 0.407 Uiso 1 1 calc R . .
H1SC H 1.6188 0.1915 0.0580 0.407 Uiso 1 1 calc R . .
C1O C 0.4386(5) 0.1112(4) 0.85646(17) 0.257(3) Uani 1 1 d DU . .
H1OA H 0.4776 0.1418 0.8718 0.386 Uiso 1 1 calc R . .
H1OB H 0.4495 0.0729 0.8781 0.386 Uiso 1 1 calc R . .
H1OC H 0.3548 0.1248 0.8584 0.386 Uiso 1 1 calc R . .
C1U C 0.6246(3) 0.1096(4) 0.7989(3) 0.238(4) Uani 1 1 d DU . .
H1UA H 0.6512 0.1421 0.7728 0.357 Uiso 1 1 calc R . .
H1UB H 0.6740 0.0717 0.7901 0.357 Uiso 1 1 calc R . .
H1UC H 0.6298 0.1198 0.8370 0.357 Uiso 1 1 calc R . .
C1V C -0.1492(6) -0.08030(19) 0.6914(3) 0.384(15) Uiso 1 1 d DU . .
H1VA H -0.0728 -0.1040 0.6924 0.577 Uiso 1 1 calc R . .
H1VB H -0.1928 -0.0987 0.6665 0.577 Uiso 1 1 calc R . .
H1VC H -0.1934 -0.0797 0.7291 0.577 Uiso 1 1 calc R . .
C58 C -0.2011(4) 0.1492(3) 0.5455(2) 0.282(2) Uani 1 1 d DU . .
H58A H -0.1816 0.1831 0.5195 0.424 Uiso 1 1 calc R . .
H58B H -0.2239 0.1170 0.5251 0.424 Uiso 1 1 calc R . .
H58C H -0.1327 0.1338 0.5636 0.424 Uiso 1 1 calc R . .
C62 C -0.0249(6) -0.0278(4) 0.62185(18) 0.354(13) Uiso 1 1 d DU . .
H62A H -0.0516 -0.0193 0.5854 0.531 Uiso 1 1 calc R . .
H62B H 0.0055 -0.0706 0.6254 0.531 Uiso 1 1 calc R . .
H62C H 0.0371 -0.0026 0.6252 0.531 Uiso 1 1 calc R . .
C1I C 0.0382(3) 0.12921(19) 0.8848(6) 0.2801(5) Uiso 1 1 d DU . .
H1IB H 0.1160 0.1130 0.8947 0.336 Uiso 1 1 calc R . .
H1IA H 0.0113 0.1655 0.9068 0.336 Uiso 1 1 calc R . .
C1X C -0.1662(3) 0.1200(4) 0.8914(3) 0.49(2) Uiso 1 1 d DU . .
H1XA H -0.2378 0.1085 0.9141 0.732 Uiso 1 1 calc R . .
H1XB H -0.1726 0.1174 0.8519 0.732 Uiso 1 1 calc R . .
H1XC H -0.1555 0.1615 0.8989 0.732 Uiso 1 1 calc R . .
C20 C -0.0584(7) 0.0955(6) 0.96843(18) 0.292(10) Uiso 1 1 d DU . .
H20A H -0.0876 0.1385 0.9710 0.437 Uiso 1 1 calc R . .
H20B H 0.0212 0.0889 0.9781 0.437 Uiso 1 1 calc R . .
H20C H -0.1096 0.0715 0.9943 0.437 Uiso 1 1 calc R . .
C27 C -0.0573(4) 0.07561(19) 0.9067(2) 0.2945(6) Uiso 1 1 d DU . .
H27 H -0.0417 0.0325 0.8957 0.353 Uiso 1 1 calc R . .
C1F C 1.7130(5) 0.1003(2) 0.1697(2) 0.2263(2) Uani 1 1 d DU . .
H1F H 1.6540 0.1235 0.1480 0.272 Uiso 1 1 calc R . .
C1P C 0.3482(5) 0.03605(18) 0.5958(3) 0.233(8) Uiso 1 1 d DU . .
H1PA H 0.3055 0.0299 0.5645 0.279 Uiso 1 1 calc R . .
H1PB H 0.4232 0.0511 0.5796 0.279 Uiso 1 1 calc R . .
C1T C 0.5044(3) -0.0200(3) 0.6379(3) 0.51(2) Uiso 1 1 d DU . .
H1TA H 0.5514 -0.0086 0.6027 0.763 Uiso 1 1 calc R . .
H1TB H 0.5399 -0.0585 0.6529 0.763 Uiso 1 1 calc R . .
H1TC H 0.5015 0.0114 0.6647 0.763 Uiso 1 1 calc R . .
C41 C 0.2664(4) 0.2084(3) 0.4617(2) 0.3222(6) Uiso 1 1 d DU . .
H41 H 0.2682 0.1634 0.4613 0.387 Uiso 1 1 calc R . .
C1W C 0.2456(6) 0.2480(5) 0.40700(16) 0.408(16) Uiso 1 1 d DU . .
H1WA H 0.1859 0.2319 0.3892 0.612 Uiso 1 1 calc R . .
H1WB H 0.3189 0.2467 0.3812 0.612 Uiso 1 1 calc R . .
H1WC H 0.2190 0.2899 0.4167 0.612 Uiso 1 1 calc R . .
C48 C 1.7205(6) 0.02923(15) 0.1741(3) 0.360(4) Uani 1 1 d DU . .
H48A H 1.7976 0.0125 0.1833 0.540 Uiso 1 1 calc R . .
H48B H 1.7091 0.0143 0.1383 0.540 Uiso 1 1 calc R . .
H48C H 1.6595 0.0167 0.2033 0.540 Uiso 1 1 calc R . .
C49 C 0.4075(8) -0.0678(2) 0.5745(2) 0.377(15) Uiso 1 1 d DU . .
H49A H 0.3832 -0.0449 0.5416 0.566 Uiso 1 1 calc R . .
H49B H 0.3666 -0.1042 0.5813 0.566 Uiso 1 1 calc R . .
H49C H 0.4922 -0.0796 0.5681 0.566 Uiso 1 1 calc R . .
C85 C 0.3784(3) 0.2360(5) 0.4748(3) 0.52(2) Uiso 1 1 d DU . .
H85A H 0.3798 0.2770 0.4577 0.773 Uiso 1 1 calc R . .
H85B H 0.4491 0.2106 0.4595 0.773 Uiso 1 1 calc R . .
H85C H 0.3757 0.2377 0.5152 0.773 Uiso 1 1 calc R . .
C1Y C 1.7059(7) 0.1118(3) 0.23407(17) 0.302(3) Uani 1 1 d DU . .
H1YA H 1.7297 0.0738 0.2540 0.454 Uiso 1 1 calc R . .
H1YB H 1.6254 0.1267 0.2491 0.454 Uiso 1 1 calc R . .
H1YC H 1.7582 0.1418 0.2389 0.454 Uiso 1 1 calc R . .
C97 C 0.3761(5) -0.0272(2) 0.6269(2) 0.384(16) Uiso 1 1 d DU . .
H97 H 0.3183 -0.0403 0.6588 0.460 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Si2 O33 1.498(9) . ?
Si2 O6 1.589(7) . ?
Si2 O42 1.595(7) . ?
Si2 C35 1.885(7) . ?
Si4 O38 1.459(6) . ?
Si4 O22 1.586(7) . ?
Si4 O42 1.602(7) . ?
Si4 C1I 1.947(13) . ?
Si6 O7 1.608(5) . ?
Si6 O39 1.622(4) . ?
Si6 O4 1.620(4) . ?
Si6 C54 1.857(8) . ?
Si8 O11 1.577(7) . ?
Si8 O8 1.576(7) . ?
Si8 O16 1.723(8) . ?
Si8 C37 1.839(6) . ?
Si9 O12 1.529(7) . ?
Si9 O51 1.610(5) . ?
Si9 O22 1.612(7) . ?
Si9 C57 1.805(9) . ?
Si12 O7 1.608(5) . ?
Si12 O45 1.616(4) . ?
Si12 O1 1.622(5) . ?
Si12 C64 1.847(6) . ?
Si14 O2 1.593(4) . ?
Si14 O43 1.607(5) . ?
Si14 O35 1.618(4) . ?
Si14 C60 1.857(5) . ?
Si16 O25 1.587(6) . ?
Si16 O35 1.595(5) . ?
Si16 O1 1.606(5) . ?
Si16 C9 1.897(5) . ?
Si17 O2 1.603(4) . ?
Si17 O45 1.606(4) . ?
Si17 O19 1.620(4) . ?
Si17 C6 1.883(6) . ?
Si19 O50 1.646(8) . ?
Si19 O11 1.685(8) . ?
Si19 O33 1.695(10) . ?
Si19 C1P 1.833(6) . ?
Si22 O27 1.604(5) . ?
Si22 O39 1.605(5) . ?
Si22 O25 1.640(6) . ?
Si22 C24 1.884(6) . ?
Si23 O23 1.576(4) . ?
Si23 O19 1.603(4) . ?
Si23 O4 1.606(4) . ?
Si23 C55 1.843(7) . ?
Si26 O16 1.534(7) . ?
Si26 O12 1.593(7) . ?
Si26 O18 1.643(7) . ?
Si26 C26 1.959(6) . ?
Si28 O6 1.570(6) . ?
Si28 O51 1.596(5) . ?
Si28 O8 1.607(6) . ?
Si28 C80 1.842(8) . ?
O30 C5 1.200(7) . ?
Si32 O27 1.615(5) . ?
Si32 O43 1.617(6) . ?
Si32 O23 1.641(5) . ?
Si32 C17 1.838(11) . ?
Si34 O18 1.642(7) . ?
Si34 O50 1.646(8) . ?
Si34 O38 1.690(6) . ?
Si34 C16 1.894(6) . ?
N47 C8 1.385(7) . ?
N47 C42 1.384(8) . ?
N47 C4 1.482(7) . ?
N50 C23 1.365(7) . ?
N50 C5 1.398(7) . ?
N50 C25 1.479(7) . ?
C5 C43 1.495(7) . ?
O3 C23 1.217(7) . ?
O5 C8 1.210(7) . ?
O10 C42 1.201(7) . ?
C4 C67 1.482(10) . ?
C2 C47 1.377(7) . ?
C2 C31 1.401(7) . ?
C2 C39 1.484(6) . ?
C8 C73 1.493(7) . ?
C14 C30 1.363(7) . ?
C14 C51 1.416(8) . ?
C15 C61 1.343(8) . ?
C15 C38 1.400(7) . ?
C15 C23 1.496(7) . ?
C25 C69 1.494(8) . ?
C30 C66 1.418(7) . ?
C30 C36 1.480(6) . ?
C31 C36 1.415(7) . ?
C31 C38 1.439(6) . ?
C36 C1 1.376(8) . ?
C38 C43 1.390(8) . ?
C39 C77 1.376(8) . ?
C39 C66 1.418(7) . ?
C42 C46 1.501(7) . ?
C43 C7 1.365(8) . ?
C46 C51 1.336(9) . ?
C46 C76 1.402(7) . ?
C47 C61 1.405(7) . ?
C54 C21 1.422(14) . ?
C55 C11 1.538(11) . ?
C57 C12 1.516(10) . ?
C60 C1E 1.534(6) . ?
C64 C69 1.534(8) . ?
C66 C76 1.436(6) . ?
C67 C80 1.534(8) . ?
C73 C3 1.368(8) . ?
C73 C76 1.397(8) . ?
C77 C3 1.414(7) . ?
C6 C10 1.527(9) . ?
C17 C1H 1.442(14) . ?
C1 C7 1.404(8) . ?
C10 C1A 1.390(12) . ?
C10 C19 1.434(11) . ?
C11 C33 1.493(14) . ?
C11 C13 1.515(13) . ?
C9 C1C 1.544(7) . ?
C12 C22 1.452(15) . ?
C12 C1K 1.536(9) . ?
C18 C21 1.508(13) . ?
C21 C1S 1.307(16) . ?
C24 C1F 1.547(6) . ?
C26 C1N 1.547(5) . ?
C35 C1B 1.543(6) . ?
C37 C41 1.546(7) . ?
C40 C1E 1.548(7) . ?
C16 C1J 1.551(7) . ?
C1B C1U 1.545(6) . ?
C1B C1O 1.553(6) . ?
C1C C1M 1.534(7) . ?
C1C C1G 1.549(6) . ?
C1D C1E 1.523(6) . ?
C1H C1Q 1.485(18) . ?
C1H C1L 1.528(8) . ?
C1J C62 1.544(6) . ?
C1J C1V 1.554(6) . ?
C1N C58 1.545(6) . ?
C1N C1R 1.548(6) . ?
C1I C27 1.698(5) . ?
C1X C27 1.553(6) . ?
C20 C27 1.554(7) . ?
C1F C48 1.543(5) . ?
C1F C1Y 1.555(6) . ?
C1P C97 1.549(6) . ?
C1T C97 1.548(6) . ?
C41 C1W 1.550(7) . ?
C41 C85 1.551(8) . ?
C49 C97 1.547(7) . ?

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
O33 Si2 O6 110.1(4) . . ?
O33 Si2 O42 105.4(4) . . ?
O6 Si2 O42 108.6(3) . . ?
O33 Si2 C35 111.3(4) . . ?
O6 Si2 C35 108.3(3) . . ?
O42 Si2 C35 113.2(4) . . ?
O38 Si4 O22 103.8(4) . . ?
O38 Si4 O42 105.1(4) . . ?
O22 Si4 O42 111.5(3) . . ?
O38 Si4 C1I 112.8(3) . . ?
O22 Si4 C1I 116.9(3) . . ?
O42 Si4 C1I 106.2(3) . . ?
O7 Si6 O39 108.6(2) . . ?
O7 Si6 O4 107.9(2) . . ?
O39 Si6 O4 108.8(2) . . ?
O7 Si6 C54 108.6(3) . . ?
O39 Si6 C54 111.5(3) . . ?
O4 Si6 C54 111.3(3) . . ?
O11 Si8 O8 107.3(4) . . ?
O11 Si8 O16 108.5(4) . . ?
O8 Si8 O16 110.8(3) . . ?
O11 Si8 C37 115.0(4) . . ?
O8 Si8 C37 110.8(4) . . ?
O16 Si8 C37 104.5(3) . . ?
O12 Si9 O51 105.6(3) . . ?
O12 Si9 O22 107.4(4) . . ?
O51 Si9 O22 108.0(3) . . ?
O12 Si9 C57 113.0(4) . . ?
O51 Si9 C57 111.2(4) . . ?
O22 Si9 C57 111.4(4) . . ?
O7 Si12 O45 109.1(2) . . ?
O7 Si12 O1 108.5(3) . . ?
O45 Si12 O1 109.1(2) . . ?
O7 Si12 C64 109.2(3) . . ?
O45 Si12 C64 109.4(2) . . ?
O1 Si12 C64 111.5(3) . . ?
O2 Si14 O43 108.4(3) . . ?
O2 Si14 O35 108.4(2) . . ?
O43 Si14 O35 107.8(3) . . ?
O2 Si14 C60 111.3(2) . . ?
O43 Si14 C60 112.4(2) . . ?
O35 Si14 C60 108.4(3) . . ?
O25 Si16 O35 108.9(3) . . ?
O25 Si16 O1 108.3(3) . . ?
O35 Si16 O1 108.9(2) . . ?
O25 Si16 C9 112.3(3) . . ?
O35 Si16 C9 108.1(2) . . ?
O1 Si16 C9 110.4(3) . . ?
O2 Si17 O45 108.3(2) . . ?
O2 Si17 O19 108.3(2) . . ?
O45 Si17 O19 107.9(2) . . ?
O2 Si17 C6 110.9(3) . . ?
O45 Si17 C6 109.6(3) . . ?
O19 Si17 C6 111.8(3) . . ?
O50 Si19 O11 106.6(4) . . ?
O50 Si19 O33 107.1(4) . . ?
O11 Si19 O33 110.2(4) . . ?
O50 Si19 C1P 107.5(3) . . ?
O11 Si19 C1P 105.4(4) . . ?
O33 Si19 C1P 119.3(4) . . ?
O27 Si22 O39 108.9(3) . . ?
O27 Si22 O25 108.6(3) . . ?
O39 Si22 O25 108.0(3) . . ?
O27 Si22 C24 105.8(2) . . ?
O39 Si22 C24 109.1(3) . . ?
O25 Si22 C24 116.3(3) . . ?
O23 Si23 O19 107.5(2) . . ?
O23 Si23 O4 109.0(2) . . ?
O19 Si23 O4 109.5(2) . . ?
O23 Si23 C55 112.9(3) . . ?
O19 Si23 C55 109.0(3) . . ?
O4 Si23 C55 108.9(3) . . ?
O16 Si26 O12 108.6(4) . . ?
O16 Si26 O18 107.2(4) . . ?
O12 Si26 O18 111.0(4) . . ?
O16 Si26 C26 107.9(3) . . ?
O12 Si26 C26 108.7(3) . . ?
O18 Si26 C26 113.3(3) . . ?
O6 Si28 O51 109.1(3) . . ?
O6 Si28 O8 108.5(3) . . ?
O51 Si28 O8 109.4(3) . . ?
O6 Si28 C80 108.6(3) . . ?
O51 Si28 C80 110.6(3) . . ?
O8 Si28 C80 110.6(3) . . ?
O27 Si32 O43 106.7(3) . . ?
O27 Si32 O23 109.2(3) . . ?
O43 Si32 O23 108.6(3) . . ?
O27 Si32 C17 111.2(4) . . ?
O43 Si32 C17 112.5(4) . . ?
O23 Si32 C17 108.5(4) . . ?
O18 Si34 O50 103.0(4) . . ?
O18 Si34 O38 110.2(3) . . ?
O50 Si34 O38 110.4(4) . . ?
O18 Si34 C16 110.2(3) . . ?
O50 Si34 C16 106.3(3) . . ?
O38 Si34 C16 115.9(3) . . ?
Si16 O35 Si14 153.7(3) . . ?
Si4 O38 Si34 157.7(4) . . ?
Si22 O39 Si6 145.0(3) . . ?
Si2 O42 Si4 149.5(5) . . ?
Si14 O43 Si32 146.0(3) . . ?
Si17 O45 Si12 145.6(3) . . ?
C8 N47 C42 124.8(4) . . ?
C8 N47 C4 118.5(5) . . ?
C42 N47 C4 116.6(5) . . ?
C23 N50 C5 125.3(4) . . ?
C23 N50 C25 117.2(4) . . ?
C5 N50 C25 117.3(5) . . ?
Si28 O51 Si9 148.1(4) . . ?
Si16 O1 Si12 146.0(3) . . ?
Si23 O4 Si6 146.9(3) . . ?
O30 C5 N50 121.8(5) . . ?
O30 C5 C43 122.2(5) . . ?
N50 C5 C43 116.0(5) . . ?
Si6 O7 Si12 157.7(3) . . ?
Si8 O11 Si19 151.3(5) . . ?
Si26 O16 Si8 146.6(4) . . ?
Si23 O19 Si17 152.1(3) . . ?
Si4 O22 Si9 153.4(5) . . ?
Si23 O23 Si32 149.8(3) . . ?
Si16 O25 Si22 149.7(3) . . ?
Si14 O2 Si17 153.2(3) . . ?
C67 C4 N47 114.0(5) . . ?
C47 C2 C31 119.9(4) . . ?
C47 C2 C39 120.5(5) . . ?
C31 C2 C39 119.5(4) . . ?
O5 C8 N47 120.8(5) . . ?
O5 C8 C73 122.2(5) . . ?
N47 C8 C73 117.1(5) . . ?
Si28 O6 Si2 157.7(5) . . ?
Si9 O12 Si26 157.8(4) . . ?
C30 C14 C51 120.4(6) . . ?
C61 C15 C38 121.2(4) . . ?
C61 C15 C23 119.9(5) . . ?
C38 C15 C23 118.9(5) . . ?
Si34 O18 Si26 144.5(5) . . ?
Si8 O8 Si28 147.0(4) . . ?
O3 C23 N50 120.8(5) . . ?
O3 C23 C15 121.2(5) . . ?
N50 C23 C15 117.9(5) . . ?
N50 C25 C69 114.1(5) . . ?
Si22 O27 Si32 155.4(3) . . ?
C14 C30 C66 119.9(4) . . ?
C14 C30 C36 121.3(5) . . ?
C66 C30 C36 118.7(4) . . ?
C2 C31 C36 122.8(4) . . ?
C2 C31 C38 119.3(4) . . ?
C36 C31 C38 117.9(4) . . ?
Si2 O33 Si19 147.7(5) . . ?
C1 C36 C31 119.5(4) . . ?
C1 C36 C30 122.1(5) . . ?
C31 C36 C30 118.4(5) . . ?
C43 C38 C15 121.4(4) . . ?
C43 C38 C31 120.2(5) . . ?
C15 C38 C31 118.4(5) . . ?
C77 C39 C66 119.6(4) . . ?
C77 C39 C2 122.7(5) . . ?
C66 C39 C2 117.6(4) . . ?
O10 C42 N47 120.9(5) . . ?
O10 C42 C46 121.6(6) . . ?
N47 C42 C46 117.5(5) . . ?
C7 C43 C38 121.1(5) . . ?
C7 C43 C5 118.4(5) . . ?
C38 C43 C5 120.4(5) . . ?
C51 C46 C76 121.4(5) . . ?
C51 C46 C42 119.4(5) . . ?
C76 C46 C42 119.2(5) . . ?
C2 C47 C61 120.1(5) . . ?
Si34 O50 Si19 148.0(4) . . ?
C46 C51 C14 120.8(5) . . ?
C21 C54 Si6 122.4(6) . . ?
C11 C55 Si23 116.7(6) . . ?
C12 C57 Si9 120.2(6) . . ?
C1E C60 Si14 120.1(3) . . ?
C15 C61 C47 121.1(5) . . ?
C69 C64 Si12 114.5(4) . . ?
C30 C66 C39 122.9(4) . . ?
C30 C66 C76 118.8(4) . . ?
C39 C66 C76 118.2(4) . . ?
C4 C67 C80 109.7(6) . . ?
C25 C69 C64 110.7(5) . . ?
C3 C73 C76 120.9(5) . . ?
C3 C73 C8 119.0(5) . . ?
C76 C73 C8 120.1(5) . . ?
C73 C76 C46 121.3(4) . . ?
C73 C76 C66 120.1(5) . . ?
C46 C76 C66 118.6(5) . . ?
C39 C77 C3 121.8(5) . . ?
C67 C80 Si28 113.6(5) . . ?
C10 C6 Si17 114.1(5) . . ?
C1H C17 Si32 119.8(8) . . ?
C36 C1 C7 122.1(5) . . ?
C73 C3 C77 119.3(5) . . ?
C43 C7 C1 119.1(5) . . ?
C1A C10 C19 110.4(7) . . ?
C1A C10 C6 116.6(7) . . ?
C19 C10 C6 110.5(6) . . ?
C33 C11 C13 109.2(8) . . ?
C33 C11 C55 109.5(8) . . ?
C13 C11 C55 111.5(8) . . ?
C1C C9 Si16 117.5(4) . . ?
C22 C12 C57 114.6(8) . . ?
C22 C12 C1K 110.2(8) . . ?
C57 C12 C1K 107.0(6) . . ?
C1S C21 C54 121.9(11) . . ?
C1S C21 C18 111.8(11) . . ?
C54 C21 C18 113.2(8) . . ?
C1F C24 Si22 117.8(3) . . ?
C1N C26 Si26 119.4(3) . . ?
C1B C35 Si2 111.3(4) . . ?
C41 C37 Si8 119.6(5) . . ?
C1J C16 Si34 118.0(3) . . ?
C35 C1B C1U 99.2(5) . . ?
C35 C1B C1O 98.6(4) . . ?
C1U C1B C1O 98.4(5) . . ?
C1M C1C C9 99.9(4) . . ?
C1M C1C C1G 99.2(5) . . ?
C9 C1C C1G 99.2(5) . . ?
C1D C1E C60 101.6(3) . . ?
C1D C1E C40 99.8(4) . . ?
C60 C1E C40 100.2(4) . . ?
C17 C1H C1Q 115.4(9) . . ?
C17 C1H C1L 127.9(9) . . ?
C1Q C1H C1L 112.8(10) . . ?
C62 C1J C16 99.0(4) . . ?
C62 C1J C1V 98.7(4) . . ?
C16 C1J C1V 98.2(4) . . ?
C58 C1N C26 99.0(4) . . ?
C58 C1N C1R 98.9(4) . . ?
C26 C1N C1R 99.1(4) . . ?
C27 C1I Si4 118.3(6) . . ?
C1X C27 C20 98.3(5) . . ?
C1X C27 C1I 92.0(4) . . ?
C20 C27 C1I 87.6(6) . . ?
C48 C1F C24 99.3(4) . . ?
C48 C1F C1Y 98.2(4) . . ?
C24 C1F C1Y 98.2(5) . . ?
C97 C1P Si19 115.5(4) . . ?
C37 C41 C1W 98.7(5) . . ?
C37 C41 C85 98.3(5) . . ?
C1W C41 C85 98.5(5) . . ?
C49 C97 C1P 98.9(4) . . ?
C49 C97 C1T 98.8(5) . . ?
C1P C97 C1T 98.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        70.65
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.128

