# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_WBPDW
_database_code_depnum_ccdc_archive 'CCDC 1409638'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H8 N2 O10 W2'
_chemical_formula_moiety         'C20 H8 N2 O10 W2'
_chemical_formula_weight         803.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   22.658(2)
_cell_length_b                   14.6316(16)
_cell_length_c                   13.4069(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4444.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17303
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960.00
_exptl_absorpt_coefficient_mu    10.415
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_T_max  0.233

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            136137
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5073
_reflns_number_gt                4767
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0120
_refine_ls_wR_factor_ref         0.0292
_refine_ls_wR_factor_gt          0.0288
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5073
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0143P)²+1.4465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.005
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.58144(2) 0.19426(2) 0.02250(2) 0.00952(3) Uani 1 8 d . . .
W2 W 0.18697(2) 0.66313(2) 0.20316(2) 0.01003(3) Uani 1 8 d . . .
O1 O 0.66940(8) 0.02894(11) 0.01684(13) 0.0239(4) Uani 1 8 d . . .
O2 O 0.68351(7) 0.30517(11) 0.13209(12) 0.0192(3) Uani 1 8 d . . .
O3 O 0.62943(7) 0.26776(11) -0.18590(12) 0.0218(3) Uani 1 8 d . . .
O4 O 0.49207(8) 0.06689(11) -0.09835(12) 0.0257(4) Uani 1 8 d . . .
O5 O 0.52417(7) 0.12185(11) 0.22539(12) 0.0225(3) Uani 1 8 d . . .
O6 O 0.07572(7) 0.77549(12) 0.26804(12) 0.0215(3) Uani 1 8 d . . .
O7 O 0.11617(8) 0.47776(12) 0.23782(14) 0.0300(4) Uani 1 8 d . . .
O8 O 0.13025(8) 0.67246(12) -0.01478(13) 0.0270(4) Uani 1 8 d . . .
O9 O 0.25476(7) 0.85192(10) 0.16145(13) 0.0212(3) Uani 1 8 d . . .
O10 O 0.22115(7) 0.67083(11) 0.43338(12) 0.0228(3) Uani 1 8 d . . .
N1 N 0.51885(8) 0.31466(11) 0.03559(13) 0.0106(3) Uani 1 8 d . . .
N2 N 0.26910(7) 0.58341(11) 0.15895(13) 0.0110(3) Uani 1 8 d . . .
C1 C 0.47464(10) 0.32752(14) -0.03004(16) 0.0146(4) Uani 1 8 d . . .
C2 C 0.42845(9) 0.38654(15) -0.01252(16) 0.0147(4) Uani 1 8 d . . .
C3 C 0.42605(8) 0.43653(13) 0.07617(16) 0.0112(4) Uani 1 8 d . . .
C4 C 0.47435(9) 0.42888(13) 0.14013(15) 0.0133(4) Uani 1 8 d . . .
C5 C 0.51896(9) 0.36832(14) 0.11745(16) 0.0133(4) Uani 1 8 d . . .
C6 C 0.30445(9) 0.54441(14) 0.22766(16) 0.0139(4) Uani 1 8 d . . .
C7 C 0.35574(9) 0.49788(13) 0.20403(15) 0.0134(4) Uani 1 8 d . . .
C8 C 0.37295(9) 0.49004(13) 0.10420(15) 0.0115(4) Uani 1 8 d . . .
C9 C 0.33649(9) 0.53024(13) 0.03287(16) 0.0132(4) Uani 1 8 d . . .
C10 C 0.28571(9) 0.57554(13) 0.06253(16) 0.0128(4) Uani 1 8 d . . .
C11 C 0.63665(9) 0.08926(14) 0.01791(15) 0.0150(4) Uani 1 8 d . . .
C12 C 0.64577(9) 0.26627(14) 0.09461(15) 0.0130(4) Uani 1 8 d . . .
C13 C 0.61227(9) 0.24207(14) -0.11070(16) 0.0136(4) Uani 1 8 d . . .
C14 C 0.52210(10) 0.11473(14) -0.05483(16) 0.0164(4) Uani 1 8 d . . .
C15 C 0.54532(9) 0.14767(13) 0.15361(16) 0.0146(4) Uani 1 8 d . . .
C16 C 0.11686(9) 0.73378(14) 0.24375(16) 0.0151(4) Uani 1 8 d . . .
C17 C 0.14259(10) 0.54326(15) 0.22558(16) 0.0170(4) Uani 1 8 d . . .
C18 C 0.15310(9) 0.66684(14) 0.06129(17) 0.0155(4) Uani 1 8 d . . .
C19 C 0.23177(9) 0.78368(14) 0.17612(16) 0.0138(4) Uani 1 8 d . . .
C20 C 0.21163(9) 0.66672(14) 0.34959(17) 0.0145(4) Uani 1 8 d . . .
H1 H 0.47534 0.29447 -0.09102 0.0176 Uiso 1 8 calc R . .
H2 H 0.39813 0.39328 -0.06089 0.0177 Uiso 1 8 calc R . .
H3 H 0.47648 0.46511 0.19883 0.0159 Uiso 1 8 calc R . .
H4 H 0.55153 0.36411 0.16183 0.0160 Uiso 1 8 calc R . .
H5 H 0.29359 0.5491 0.2959 0.0166 Uiso 1 8 calc R . .
H6 H 0.37911 0.47142 0.25528 0.0160 Uiso 1 8 calc R . .
H7 H 0.34641 0.52658 -0.03586 0.0158 Uiso 1 8 calc R . .
H8 H 0.26144 0.60233 0.0127 0.0154 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 N1 2.2683(17) yes . .
W1 C11 1.982(2) yes . .
W1 C12 2.042(2) yes . .
W1 C13 2.041(2) yes . .
W1 C14 2.058(2) yes . .
W1 C15 2.055(2) yes . .
W2 N2 2.2748(17) yes . .
W2 C16 1.972(2) yes . .
W2 C17 2.044(2) yes . .
W2 C18 2.052(2) yes . .
W2 C19 2.067(2) yes . .
W2 C20 2.042(2) yes . .
O1 C11 1.153(3) yes . .
O2 C12 1.144(3) yes . .
O3 C13 1.144(3) yes . .
O4 C14 1.137(3) yes . .
O5 C15 1.140(3) yes . .
O6 C16 1.161(3) yes . .
O7 C17 1.142(3) yes . .
O8 C18 1.147(3) yes . .
O9 C19 1.143(3) yes . .
O10 C20 1.145(3) yes . .
N1 C1 1.346(3) yes . .
N1 C5 1.349(3) yes . .
N2 C6 1.347(3) yes . .
N2 C10 1.351(3) yes . .
C1 C2 1.377(3) yes . .
C2 C3 1.397(3) yes . .
C3 C4 1.395(3) yes . .
C3 C8 1.484(3) yes . .
C4 C5 1.378(3) yes . .
C6 C7 1.384(3) yes . .
C7 C8 1.399(3) yes . .
C8 C9 1.394(3) yes . .
C9 C10 1.386(3) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C4 H3 0.950 no . .
C5 H4 0.950 no . .
C6 H5 0.950 no . .
C7 H6 0.950 no . .
C9 H7 0.950 no . .
C10 H8 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 W1 C11 177.32(7) yes . . .
N1 W1 C12 90.51(7) yes . . .
N1 W1 C13 90.89(7) yes . . .
N1 W1 C14 93.99(8) yes . . .
N1 W1 C15 86.70(7) yes . . .
C11 W1 C12 87.94(8) yes . . .
C11 W1 C13 91.29(8) yes . . .
C11 W1 C14 87.62(8) yes . . .
C11 W1 C15 91.19(8) yes . . .
C12 W1 C13 89.60(8) yes . . .
C12 W1 C14 175.20(9) yes . . .
C12 W1 C15 92.89(8) yes . . .
C13 W1 C14 88.66(8) yes . . .
C13 W1 C15 176.54(8) yes . . .
C14 W1 C15 89.04(8) yes . . .
N2 W2 C16 178.69(8) yes . . .
N2 W2 C17 90.04(8) yes . . .
N2 W2 C18 94.47(7) yes . . .
N2 W2 C19 89.43(7) yes . . .
N2 W2 C20 92.28(7) yes . . .
C16 W2 C17 90.74(9) yes . . .
C16 W2 C18 86.60(9) yes . . .
C16 W2 C19 89.81(8) yes . . .
C16 W2 C20 86.65(9) yes . . .
C17 W2 C18 88.57(8) yes . . .
C17 W2 C19 178.35(9) yes . . .
C17 W2 C20 90.88(8) yes . . .
C18 W2 C19 89.92(8) yes . . .
C18 W2 C20 173.22(8) yes . . .
C19 W2 C20 90.70(8) yes . . .
W1 N1 C1 121.54(13) yes . . .
W1 N1 C5 120.91(14) yes . . .
C1 N1 C5 116.84(18) yes . . .
W2 N2 C6 121.69(14) yes . . .
W2 N2 C10 121.39(13) yes . . .
C6 N2 C10 116.89(17) yes . . .
N1 C1 C2 122.79(19) yes . . .
C1 C2 C3 120.20(19) yes . . .
C2 C3 C4 116.79(18) yes . . .
C2 C3 C8 121.56(18) yes . . .
C4 C3 C8 121.52(18) yes . . .
C3 C4 C5 119.43(19) yes . . .
N1 C5 C4 123.52(19) yes . . .
N2 C6 C7 123.44(19) yes . . .
C6 C7 C8 119.58(19) yes . . .
C3 C8 C7 120.77(18) yes . . .
C3 C8 C9 121.97(18) yes . . .
C7 C8 C9 117.17(18) yes . . .
C8 C9 C10 119.80(19) yes . . .
N2 C10 C9 123.12(19) yes . . .
W1 C11 O1 178.60(18) yes . . .
W1 C12 O2 177.05(18) yes . . .
W1 C13 O3 179.10(18) yes . . .
W1 C14 O4 175.70(19) yes . . .
W1 C15 O5 178.58(18) yes . . .
W2 C16 O6 179.69(18) yes . . .
W2 C17 O7 177.9(2) yes . . .
W2 C18 O8 174.42(19) yes . . .
W2 C19 O9 177.66(18) yes . . .
W2 C20 O10 174.76(18) yes . . .
N1 C1 H1 118.608 no . . .
C2 C1 H1 118.601 no . . .
C1 C2 H2 119.890 no . . .
C3 C2 H2 119.905 no . . .
C3 C4 H3 120.286 no . . .
C5 C4 H3 120.281 no . . .
N1 C5 H4 118.237 no . . .
C4 C5 H4 118.246 no . . .
N2 C6 H5 118.286 no . . .
C7 C6 H5 118.272 no . . .
C6 C7 H6 120.206 no . . .
C8 C7 H6 120.217 no . . .
C8 C9 H7 120.096 no . . .
C10 C9 H7 120.107 no . . .
N2 C10 H8 118.450 no . . .
C9 C10 H8 118.430 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C12 W1 N1 C1 153.65(13) no . . . .
C12 W1 N1 C5 -36.33(13) no . . . .
C13 W1 N1 C1 64.03(13) no . . . .
C13 W1 N1 C5 -125.94(13) no . . . .
C14 W1 N1 C1 -24.68(13) no . . . .
C14 W1 N1 C5 145.34(12) no . . . .
C15 W1 N1 C1 -113.49(13) no . . . .
C15 W1 N1 C5 56.54(13) no . . . .
C17 W2 N2 C6 -78.35(12) no . . . .
C17 W2 N2 C10 103.84(12) no . . . .
C18 W2 N2 C6 -166.91(12) no . . . .
C18 W2 N2 C10 15.27(12) no . . . .
C19 W2 N2 C6 103.22(12) no . . . .
C19 W2 N2 C10 -74.60(12) no . . . .
C20 W2 N2 C6 12.53(12) no . . . .
C20 W2 N2 C10 -165.28(12) no . . . .
W1 N1 C1 C2 165.01(12) no . . . .
W1 N1 C5 C4 -165.11(12) no . . . .
C1 N1 C5 C4 5.4(3) no . . . .
C5 N1 C1 C2 -5.4(3) no . . . .
W2 N2 C6 C7 -177.89(11) no . . . .
W2 N2 C10 C9 177.73(11) no . . . .
C6 N2 C10 C9 -0.2(3) no . . . .
C10 N2 C6 C7 0.0(3) no . . . .
N1 C1 C2 C3 0.2(3) no . . . .
C1 C2 C3 C4 5.0(3) no . . . .
C1 C2 C3 C8 -170.85(17) no . . . .
C2 C3 C4 C5 -5.1(3) no . . . .
C2 C3 C8 C7 145.09(18) no . . . .
C2 C3 C8 C9 -31.4(3) no . . . .
C4 C3 C8 C7 -30.6(3) no . . . .
C4 C3 C8 C9 152.91(17) no . . . .
C8 C3 C4 C5 170.82(16) no . . . .
C3 C4 C5 N1 -0.1(3) no . . . .
N2 C6 C7 C8 0.2(3) no . . . .
C6 C7 C8 C3 -176.84(16) no . . . .
C6 C7 C8 C9 -0.2(3) no . . . .
C3 C8 C9 C10 176.65(15) no . . . .
C7 C8 C9 C10 0.0(3) no . . . .
C8 C9 C10 N2 0.2(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O8 C16 3.593(3) no . .
O10 C16 3.591(3) no . .
N1 C3 2.810(3) no . .
N2 C8 2.818(3) no . .
C1 C4 2.721(3) no . .
C1 C13 3.529(3) no . .
C1 C14 3.311(3) no . .
C2 C5 2.704(3) no . .
C2 C9 3.022(3) no . .
C4 C7 2.996(3) no . .
C5 C12 3.253(3) no . .
C5 C15 3.319(3) no . .
C6 C9 2.718(3) no . .
C6 C20 3.209(3) no . .
C7 C10 2.722(3) no . .
C10 C18 3.288(3) no . .
O1 O8 3.078(2) no . 6_555
O1 O9 3.421(2) no . 5_665
O1 O10 3.302(2) no . 7_645
O1 C6 3.484(3) no . 7_645
O1 C10 3.227(3) no . 6_555
O1 C17 3.471(3) no . 6_555
O1 C18 3.072(3) no . 6_555
O2 O3 2.932(2) no . 3_555
O2 O7 3.427(2) no . 8_555
O2 O9 3.176(2) no . 7_645
O2 O10 3.050(2) no . 7_645
O2 C9 3.301(3) no . 5_665
O2 C10 3.216(3) no . 5_665
O2 C19 3.224(3) no . 7_645
O2 C20 3.132(3) no . 7_645
O3 O2 2.932(2) no . 3_554
O3 O5 3.116(2) no . 3_554
O3 O9 3.172(2) no . 5_665
O3 N2 3.187(2) no . 5_665
O3 C6 3.180(3) no . 5_665
O3 C7 3.454(3) no . 5_665
O3 C10 3.419(3) no . 5_665
O3 C12 3.007(3) no . 3_554
O3 C15 3.129(3) no . 3_554
O3 C19 3.236(3) no . 5_665
O4 O4 3.304(2) no . 5_655
O4 O5 3.265(2) no . 5_655
O4 O6 3.300(2) no . 4_564
O4 O7 3.439(3) no . 6_555
O4 O8 3.365(3) no . 2_545
O4 C4 3.530(3) no . 3_554
O4 C14 3.374(3) no . 5_655
O4 C15 3.335(3) no . 5_655
O5 O3 3.116(2) no . 3_555
O5 O4 3.265(2) no . 5_655
O5 O6 3.241(2) no . 2_545
O5 C1 3.544(3) no . 3_555
O5 C4 3.350(3) no . 7_645
O5 C7 3.404(3) no . 7_645
O5 C13 3.575(3) no . 3_555
O5 C16 3.599(3) no . 2_545
O6 O4 3.300(2) no . 4_565
O6 O5 3.241(2) no . 2_555
O6 O8 3.253(2) no . 3_565
O6 C1 3.302(3) no . 4_565
O6 C3 3.489(3) no . 2_555
O6 C4 3.044(3) no . 2_555
O6 C5 3.244(3) no . 2_555
O7 O2 3.427(2) no . 8_455
O7 O4 3.439(3) no . 6_455
O7 C5 3.344(3) no . 8_455
O7 C11 3.596(3) no . 6_455
O7 C14 3.520(3) no . 6_455
O8 O1 3.078(2) no . 6_455
O8 O4 3.365(3) no . 2_555
O8 O6 3.253(2) no . 3_564
O8 O10 3.160(2) no . 3_564
O8 C1 3.292(3) no . 2_555
O8 C2 3.403(3) no . 2_555
O8 C14 3.594(3) no . 2_555
O8 C16 3.529(3) no . 3_564
O8 C20 3.499(3) no . 3_564
O9 O1 3.421(2) no . 5_665
O9 O2 3.176(2) no . 7_655
O9 O3 3.172(2) no . 5_665
O9 O10 3.169(2) no . 3_564
O9 N2 3.430(2) no . 2_555
O9 C6 3.243(3) no . 2_555
O9 C7 3.340(3) no . 2_555
O9 C11 3.546(3) no . 5_665
O9 C13 3.381(3) no . 5_665
O10 O1 3.302(2) no . 7_655
O10 O2 3.050(2) no . 7_655
O10 O8 3.160(2) no . 3_565
O10 O9 3.169(2) no . 3_565
O10 C2 3.567(3) no . 4_565
O10 C9 3.484(3) no . 4_565
O10 C11 3.497(3) no . 7_655
O10 C12 3.344(3) no . 7_655
O10 C18 3.311(3) no . 3_565
O10 C19 3.330(3) no . 3_565
N2 O3 3.187(2) no . 5_665
N2 O9 3.430(2) no . 2_545
C1 O5 3.544(3) no . 3_554
C1 O6 3.302(3) no . 4_564
C1 O8 3.292(3) no . 2_545
C2 O8 3.403(3) no . 2_545
C2 O10 3.567(3) no . 4_564
C3 O6 3.489(3) no . 2_545
C4 O4 3.530(3) no . 3_555
C4 O5 3.350(3) no . 7_655
C4 O6 3.044(3) no . 2_545
C5 O6 3.244(3) no . 2_545
C5 O7 3.344(3) no . 8_555
C6 O1 3.484(3) no . 7_655
C6 O3 3.180(3) no . 5_665
C6 O9 3.243(3) no . 2_545
C7 O3 3.454(3) no . 5_665
C7 O5 3.404(3) no . 7_655
C7 O9 3.340(3) no . 2_545
C9 O2 3.301(3) no . 5_665
C9 O10 3.484(3) no . 4_564
C9 C12 3.457(3) no . 5_665
C10 O1 3.227(3) no . 6_455
C10 O2 3.216(3) no . 5_665
C10 O3 3.419(3) no . 5_665
C10 C12 3.494(3) no . 5_665
C10 C13 3.589(3) no . 5_665
C11 O7 3.596(3) no . 6_555
C11 O9 3.546(3) no . 5_665
C11 O10 3.497(3) no . 7_645
C12 O3 3.007(3) no . 3_555
C12 O10 3.344(3) no . 7_645
C12 C9 3.457(3) no . 5_665
C12 C10 3.494(3) no . 5_665
C13 O5 3.575(3) no . 3_554
C13 O9 3.381(3) no . 5_665
C13 C10 3.589(3) no . 5_665
C14 O4 3.374(3) no . 5_655
C14 O7 3.520(3) no . 6_555
C14 O8 3.594(3) no . 2_545
C15 O3 3.129(3) no . 3_555
C15 O4 3.335(3) no . 5_655
C16 O5 3.599(3) no . 2_555
C16 O8 3.529(3) no . 3_565
C17 O1 3.471(3) no . 6_455
C18 O1 3.072(3) no . 6_455
C18 O10 3.311(3) no . 3_564
C19 O2 3.224(3) no . 7_655
C19 O3 3.236(3) no . 5_665
C19 O10 3.330(3) no . 3_564
C20 O2 3.132(3) no . 7_655
C20 O8 3.499(3) no . 3_565
W1 H1 3.2009 no . .
W1 H4 3.1819 no . .
W2 H5 3.1884 no . .
W2 H8 3.1873 no . .
O2 H4 3.1377 no . .
O4 H1 3.3528 no . .
O8 H8 3.1661 no . .
O10 H5 3.0436 no . .
N1 H2 3.2370 no . .
N1 H3 3.2492 no . .
N2 H6 3.2505 no . .
N2 H7 3.2529 no . .
C1 H4 3.1526 no . .
C2 H3 3.2458 no . .
C2 H7 2.7842 no . .
C3 H1 3.2545 no . .
C3 H4 3.2442 no . .
C3 H6 2.6755 no . .
C3 H7 2.6922 no . .
C4 H2 3.2430 no . .
C4 H6 2.7253 no . .
C5 H1 3.1553 no . .
C6 H8 3.1581 no . .
C7 H3 2.7783 no . .
C7 H7 3.2504 no . .
C8 H2 2.6886 no . .
C8 H3 2.6917 no . .
C8 H5 3.2535 no . .
C8 H8 3.2539 no . .
C9 H2 2.7471 no . .
C9 H6 3.2503 no . .
C10 H5 3.1576 no . .
C12 H4 2.7242 no . .
C13 H1 3.2068 no . .
C14 H1 2.8765 no . .
C15 H4 3.1719 no . .
C17 H5 3.5499 no . .
C18 H8 2.7095 no . .
C19 H8 3.5061 no . .
C20 H5 2.6322 no . .
H1 H2 2.3052 no . .
H2 H7 2.3000 no . .
H3 H4 2.3069 no . .
H3 H6 2.3342 no . .
H5 H6 2.3115 no . .
H7 H8 2.3149 no . .
O1 H5 2.6633 no . 7_645
O1 H6 3.3542 no . 7_645
O1 H8 2.8627 no . 6_555
O2 H7 2.8608 no . 5_665
O2 H8 2.6750 no . 5_665
O3 H4 3.3175 no . 3_554
O3 H5 3.5210 no . 5_665
O4 H3 2.7817 no . 3_554
O4 H6 3.2735 no . 3_554
O5 H1 2.9634 no . 3_555
O5 H3 2.5084 no . 7_645
O5 H6 3.1168 no . 7_645
O6 H1 2.4406 no . 4_565
O6 H2 3.4219 no . 4_565
O6 H3 3.1555 no . 2_555
O6 H4 3.4673 no . 2_555
O6 H6 3.0488 no . 2_555
O7 H2 3.3088 no . 4_565
O7 H3 3.2823 no . 8_455
O7 H4 2.5924 no . 8_455
O7 H7 3.1511 no . 4_565
O8 H1 3.1552 no . 2_555
O8 H2 3.3518 no . 2_555
O9 H5 3.5739 no . 2_555
O10 H2 2.8618 no . 4_565
O10 H7 3.2949 no . 4_565
C5 H7 3.5870 no . 5_665
C11 H5 3.0124 no . 7_645
C11 H6 3.5138 no . 7_645
C12 H7 3.1366 no . 5_665
C12 H8 3.1916 no . 5_665
C15 H3 3.3605 no . 7_645
C15 H6 3.3278 no . 7_645
C16 H1 3.0728 no . 4_565
C16 H2 3.2298 no . 4_565
C16 H6 3.4817 no . 2_555
C17 H2 3.1478 no . 4_565
C17 H7 3.3669 no . 4_565
C20 H2 2.8976 no . 4_565
C20 H7 3.4767 no . 4_565
H1 O5 2.9634 no . 3_554
H1 O6 2.4406 no . 4_564
H1 O8 3.1552 no . 2_545
H1 C16 3.0728 no . 4_564
H2 O6 3.4219 no . 4_564
H2 O7 3.3088 no . 4_564
H2 O8 3.3518 no . 2_545
H2 O10 2.8618 no . 4_564
H2 C16 3.2298 no . 4_564
H2 C17 3.1478 no . 4_564
H2 C20 2.8976 no . 4_564
H3 O4 2.7817 no . 3_555
H3 O5 2.5084 no . 7_655
H3 O6 3.1555 no . 2_545
H3 O7 3.2823 no . 8_555
H3 C15 3.3605 no . 7_655
H4 O3 3.3175 no . 3_555
H4 O6 3.4673 no . 2_545
H4 O7 2.5924 no . 8_555
H4 H7 3.2799 no . 5_665
H5 O1 2.6633 no . 7_655
H5 O3 3.5210 no . 5_665
H5 O9 3.5739 no . 2_545
H5 C11 3.0124 no . 7_655
H6 O1 3.3542 no . 7_655
H6 O4 3.2735 no . 3_555
H6 O5 3.1168 no . 7_655
H6 O6 3.0488 no . 2_545
H6 C11 3.5138 no . 7_655
H6 C15 3.3278 no . 7_655
H6 C16 3.4817 no . 2_545
H7 O2 2.8608 no . 5_665
H7 O7 3.1511 no . 4_564
H7 O10 3.2949 no . 4_564
H7 C5 3.5870 no . 5_665
H7 C12 3.1366 no . 5_665
H7 C17 3.3669 no . 4_564
H7 C20 3.4767 no . 4_564
H7 H4 3.2799 no . 5_665
H8 O1 2.8627 no . 6_455
H8 O2 2.6750 no . 5_665
H8 C12 3.1916 no . 5_665

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_W1PVPY2
_database_code_depnum_ccdc_archive 'CCDC 1409639'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H64 N2 O14 Si2 W2'
_chemical_formula_moiety         'C52 H64 N2 O14 Si2 W2'
_chemical_formula_weight         1364.95
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.7881(14)
_cell_length_b                   28.597(5)
_cell_length_c                   13.292(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.790(5)
_cell_angle_gamma                90.0000
_cell_volume                     2897.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9354
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356.00
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.665

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            53693
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12785
_reflns_number_gt                11530
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0882
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12785
_refine_ls_number_parameters     649
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.007
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6130 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.194(9)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.07372(4) 0.62788(2) 1.22549(2) 0.02719(10) Uani 1 2 d . . .
W2 W -0.09113(4) 0.09736(2) 0.26763(2) 0.02606(10) Uani 1 2 d . . .
Si7 Si 1.2723(3) 0.30014(8) 1.05401(15) 0.0210(5) Uani 1 2 d . . .
Si25 Si -0.3436(3) 0.42109(9) 0.44201(15) 0.0206(5) Uani 1 2 d . . .
O14 O 0.1167(7) 0.3816(2) 0.6677(4) 0.0218(12) Uani 1 2 d . . .
O16 O -0.4139(10) 0.0870(3) 0.3784(7) 0.060(2) Uani 1 2 d . . .
O17 O 0.1523(10) 0.0294(3) 0.4240(6) 0.0531(19) Uani 1 2 d . . .
O20 O 0.8138(7) 0.3444(2) 0.8344(4) 0.0212(12) Uani 1 2 d . . .
O22 O 1.0922(7) 0.2911(2) 0.9643(4) 0.0237(12) Uani 1 2 d . . .
O24 O -0.1642(6) 0.4285(2) 0.5320(4) 0.0206(11) Uani 1 2 d . . .
O27 O 1.0839(13) 0.5722(3) 1.4339(5) 0.070(2) Uani 1 2 d . . .
O29 O 1.0819(14) 0.6854(3) 1.0204(6) 0.073(3) Uani 1 2 d . . .
O32 O 0.2032(12) 0.1142(3) 0.1374(6) 0.065(2) Uani 1 2 d . . .
O33 O -0.3596(13) 0.1591(5) 0.1143(9) 0.118(5) Uani 1 2 d . . .
O35 O 1.2697(9) 0.7098(3) 1.3588(5) 0.0425(17) Uani 1 2 d . . .
O37 O 0.7192(10) 0.6768(3) 1.2597(6) 0.054(2) Uani 1 2 d . . .
O52 O -0.2171(10) 0.0124(3) 0.1232(5) 0.0465(18) Uani 1 2 d . . .
O89 O 1.4519(11) 0.5876(3) 1.2217(9) 0.085(3) Uani 1 2 d . . .
N12 N 0.9246(9) 0.5710(3) 1.1230(5) 0.0249(16) Uani 1 2 d . . .
N13 N 0.0319(9) 0.1553(3) 0.3767(5) 0.0217(14) Uani 1 2 d . . .
C3 C 0.0368(10) 0.4236(3) 0.6926(6) 0.0209(16) Uani 1 2 d . . .
C4 C 0.0658(13) 0.0536(3) 0.3672(7) 0.032(2) Uani 1 2 d . . .
C5 C -0.1726(12) 0.0446(4) 0.1751(6) 0.031(2) Uani 1 2 d . . .
C6 C -0.2952(11) 0.0903(3) 0.3422(7) 0.034(2) Uani 1 2 d . . .
C8 C 1.0796(10) 0.3001(3) 0.8577(5) 0.0226(16) Uani 1 2 d . . .
C9 C 0.1008(13) 0.1085(4) 0.1847(7) 0.041(2) Uani 1 2 d . . .
C10 C 0.6306(11) 0.4688(3) 0.9208(6) 0.0270(19) Uani 1 2 d . . .
C11 C 1.1948(13) 0.6785(4) 1.3090(7) 0.033(2) Uani 1 2 d . . .
C15 C 0.3069(11) 0.2590(3) 0.5824(6) 0.0220(17) Uani 1 2 d . . .
C18 C 0.7528(12) 0.5746(4) 1.0848(7) 0.032(2) Uani 1 2 d . . .
C19 C 0.3947(9) 0.4056(3) 0.7767(5) 0.0188(17) Uani 1 2 d . . .
C21 C 0.5365(11) 0.3214(3) 0.7265(5) 0.0199(16) Uani 1 2 d . . .
C23 C -0.0527(12) 0.1911(3) 0.4085(6) 0.0282(19) Uani 1 2 d . . .
C26 C 1.0015(12) 0.5322(4) 1.0942(7) 0.034(2) Uani 1 2 d . . .
C28 C 1.2647(10) 0.3617(3) 1.1064(5) 0.0216(17) Uani 1 2 d . . .
C30 C 0.2062(11) 0.1533(3) 0.4137(6) 0.0283(19) Uani 1 2 d . . .
C31 C 1.0757(14) 0.5908(4) 1.3555(7) 0.045(2) Uani 1 2 d . . .
C34 C 0.6825(10) 0.4289(3) 0.8879(5) 0.0219(17) Uani 1 2 d . . .
C36 C -0.5448(11) 0.4276(3) 0.5022(6) 0.0278(18) Uani 1 2 d . . .
C38 C 1.4929(15) 0.2465(4) 0.9499(8) 0.049(3) Uani 1 2 d . . .
C39 C -0.2585(17) 0.1394(4) 0.1706(9) 0.055(3) Uani 1 2 d . . .
C40 C 0.6402(10) 0.3524(3) 0.7922(5) 0.0192(16) Uani 1 2 d . . .
C41 C -0.3377(11) 0.3232(3) 0.4731(6) 0.0267(18) Uani 1 2 d . . .
C42 C 0.2526(10) 0.2984(3) 0.6138(5) 0.0197(16) Uani 1 2 d . . .
C43 C -0.5803(13) 0.4780(4) 0.5305(8) 0.039(2) Uani 1 2 d . . .
C44 C -0.1811(13) 0.3514(4) 0.3403(7) 0.036(2) Uani 1 2 d . . .
C46 C -0.3375(11) 0.3596(3) 0.3890(6) 0.0262(19) Uani 1 2 d . . .
C47 C 1.1031(13) 0.3706(4) 1.1576(8) 0.039(2) Uani 1 2 d . . .
C50 C 0.9163(12) 0.4981(4) 1.0291(6) 0.032(2) Uani 1 2 d . . .
C51 C 0.6564(11) 0.5418(3) 1.0212(7) 0.034(2) Uani 1 2 d . . .
C53 C -0.3311(11) 0.4684(3) 0.3443(6) 0.0261(18) Uani 1 2 d . . .
C54 C 1.0754(15) 0.6648(4) 1.0936(8) 0.046(3) Uani 1 2 d . . .
C55 C 0.2953(12) 0.1867(3) 0.4806(6) 0.0291(19) Uani 1 2 d . . .
C56 C 0.3610(10) 0.3312(3) 0.6840(5) 0.0184(16) Uani 1 2 d . . .
C62 C 0.2052(11) 0.2242(3) 0.5123(5) 0.0203(16) Uani 1 2 d . . .
C63 C 0.2905(9) 0.3739(3) 0.7093(5) 0.0173(15) Uani 1 2 d . . .
C64 C 0.0269(11) 0.2261(3) 0.4741(6) 0.0258(18) Uani 1 2 d . . .
C66 C 1.2644(12) 0.2521(3) 1.1507(6) 0.030(2) Uani 1 2 d . . .
C70 C 1.3101(13) 0.6005(4) 1.2219(8) 0.054(3) Uani 1 2 d . . .
C79 C -0.1527(10) 0.4223(3) 0.6382(5) 0.0227(16) Uani 1 2 d . . .
C80 C -0.1492(12) 0.4761(4) 0.3232(6) 0.034(2) Uani 1 2 d . . .
C81 C 1.0905(13) 0.2476(4) 1.1853(7) 0.038(2) Uani 1 2 d . . .
C83 C -0.7127(11) 0.4055(4) 0.4373(7) 0.037(2) Uani 1 2 d . . .
C84 C -0.4662(13) 0.4607(4) 0.2426(7) 0.042(2) Uani 1 2 d . . .
C85 C 1.6406(11) 0.3146(4) 1.0557(7) 0.042(3) Uani 1 2 d . . .
C86 C 1.4170(14) 0.2540(4) 1.2434(7) 0.051(3) Uani 1 2 d . . .
C87 C 0.8416(15) 0.6589(4) 1.2451(7) 0.047(2) Uani 1 2 d . . .
C91 C 0.8887(11) 0.3019(3) 0.8040(6) 0.0233(17) Uani 1 2 d . . .
C92 C 1.2703(11) 0.3985(3) 1.0258(6) 0.0291(19) Uani 1 2 d . . .
C93 C 0.5708(10) 0.3953(3) 0.8179(5) 0.0184(15) Uani 1 2 d . . .
C94 C 0.7363(10) 0.5025(3) 0.9906(6) 0.0238(17) Uani 1 2 d . . .
C95 C 1.4691(10) 0.2959(3) 0.9907(6) 0.0290(19) Uani 1 2 d . . .
H3A H 0.09604 0.45107 0.66983 0.0250 Uiso 1 2 calc R . .
H3B H 0.0456 0.4258 0.76783 0.0250 Uiso 1 2 calc R . .
H8A H 1.14046 0.27508 0.82713 0.0271 Uiso 1 2 calc R . .
H8B H 1.13711 0.33023 0.84866 0.0271 Uiso 1 2 calc R . .
H10 H 0.51081 0.47671 0.89665 0.0324 Uiso 1 2 calc R . .
H15 H 0.42698 0.25169 0.60766 0.0264 Uiso 1 2 calc R . .
H18 H 0.69328 0.60138 1.10259 0.0380 Uiso 1 2 calc R . .
H19 H 0.34523 0.43408 0.79421 0.0226 Uiso 1 2 calc R . .
H21 H 0.58587 0.29275 0.70989 0.0238 Uiso 1 2 calc R . .
H23 H -0.17605 0.19284 0.38451 0.0339 Uiso 1 2 calc R . .
H26 H 1.12332 0.52816 1.12087 0.0405 Uiso 1 2 calc R . .
H28 H 1.3725 0.36583 1.16126 0.0259 Uiso 1 2 calc R . .
H30 H 0.27081 0.12814 0.39324 0.0339 Uiso 1 2 calc R . .
H34 H 0.80236 0.42079 0.91089 0.0263 Uiso 1 2 calc R . .
H36 H -0.51845 0.40974 0.56829 0.0333 Uiso 1 2 calc R . .
H38A H 1.53226 0.22527 1.00792 0.0584 Uiso 1 2 calc R . .
H38B H 1.58065 0.24735 0.90662 0.0584 Uiso 1 2 calc R . .
H38C H 1.38087 0.23543 0.90932 0.0584 Uiso 1 2 calc R . .
H41A H -0.23141 0.32677 0.52653 0.0320 Uiso 1 2 calc R . .
H41B H -0.3405 0.29179 0.44336 0.0320 Uiso 1 2 calc R . .
H41C H -0.44127 0.32774 0.50321 0.0320 Uiso 1 2 calc R . .
H42 H 0.13315 0.30652 0.58918 0.0237 Uiso 1 2 calc R . .
H43A H -0.67292 0.47832 0.57055 0.0468 Uiso 1 2 calc R . .
H43B H -0.61767 0.49637 0.46769 0.0468 Uiso 1 2 calc R . .
H43C H -0.47288 0.49152 0.57157 0.0468 Uiso 1 2 calc R . .
H44A H -0.07371 0.36057 0.3886 0.0426 Uiso 1 2 calc R . .
H44B H -0.19338 0.37007 0.27749 0.0426 Uiso 1 2 calc R . .
H44C H -0.17458 0.31816 0.32338 0.0426 Uiso 1 2 calc R . .
H46 H -0.44599 0.35493 0.3349 0.0315 Uiso 1 2 calc R . .
H47A H 0.99467 0.36848 1.10522 0.0463 Uiso 1 2 calc R . .
H47B H 1.11233 0.40186 1.18848 0.0463 Uiso 1 2 calc R . .
H47C H 1.10124 0.34707 1.21092 0.0463 Uiso 1 2 calc R . .
H50 H 0.97923 0.47208 1.01075 0.0382 Uiso 1 2 calc R . .
H51 H 0.53381 0.54618 0.99807 0.0408 Uiso 1 2 calc R . .
H53 H -0.36489 0.49829 0.37437 0.0313 Uiso 1 2 calc R . .
H55 H 0.41839 0.18394 0.50485 0.0349 Uiso 1 2 calc R . .
H64 H -0.04086 0.25107 0.49249 0.0310 Uiso 1 2 calc R . .
H66 H 1.27929 0.22221 1.11446 0.0360 Uiso 1 2 calc R . .
H79A H -0.20522 0.39187 0.65099 0.0272 Uiso 1 2 calc R . .
H79B H -0.21857 0.44738 0.66503 0.0272 Uiso 1 2 calc R . .
H80A H -0.15003 0.50364 0.27931 0.0407 Uiso 1 2 calc R . .
H80B H -0.11406 0.44856 0.28838 0.0407 Uiso 1 2 calc R . .
H80C H -0.06574 0.48098 0.3883 0.0407 Uiso 1 2 calc R . .
H81A H 1.0702 0.2758 1.22328 0.0461 Uiso 1 2 calc R . .
H81B H 1.09402 0.22022 1.22993 0.0461 Uiso 1 2 calc R . .
H81C H 0.99521 0.24402 1.12502 0.0461 Uiso 1 2 calc R . .
H83A H -0.75065 0.42371 0.37424 0.0443 Uiso 1 2 calc R . .
H83B H -0.80579 0.40556 0.47704 0.0443 Uiso 1 2 calc R . .
H83C H -0.68809 0.37328 0.41961 0.0443 Uiso 1 2 calc R . .
H84A H -0.43326 0.43301 0.20749 0.0507 Uiso 1 2 calc R . .
H84B H -0.46749 0.48818 0.19822 0.0507 Uiso 1 2 calc R . .
H84C H -0.58304 0.45618 0.25762 0.0507 Uiso 1 2 calc R . .
H85A H 1.73003 0.31613 1.01351 0.0503 Uiso 1 2 calc R . .
H85B H 1.68051 0.2937 1.11417 0.0503 Uiso 1 2 calc R . .
H85C H 1.62098 0.34597 1.08085 0.0503 Uiso 1 2 calc R . .
H86A H 1.41773 0.22545 1.28427 0.0615 Uiso 1 2 calc R . .
H86B H 1.40326 0.28126 1.28577 0.0615 Uiso 1 2 calc R . .
H86C H 1.52776 0.25651 1.21967 0.0615 Uiso 1 2 calc R . .
H91A H 0.8788 0.30143 0.72857 0.0279 Uiso 1 2 calc R . .
H91B H 0.8253 0.27446 0.82361 0.0279 Uiso 1 2 calc R . .
H92A H 1.16893 0.39467 0.96909 0.0349 Uiso 1 2 calc R . .
H92B H 1.37861 0.39507 0.99976 0.0349 Uiso 1 2 calc R . .
H92C H 1.26698 0.42959 1.05624 0.0349 Uiso 1 2 calc R . .
H95 H 1.44177 0.31655 0.92874 0.0348 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 N12 2.282(7) yes . .
W1 C11 1.946(10) yes . .
W1 C31 2.025(10) yes . .
W1 C54 2.050(10) yes . .
W1 C70 2.010(11) yes . .
W1 C87 2.078(12) yes . .
W2 N13 2.279(7) yes . .
W2 C4 2.038(9) yes . .
W2 C5 1.968(9) yes . .
W2 C6 2.048(10) yes . .
W2 C9 2.056(11) yes . .
W2 C39 2.029(11) yes . .
Si7 O22 1.665(5) yes . .
Si7 C28 1.898(8) yes . .
Si7 C66 1.890(9) yes . .
Si7 C95 1.897(9) yes . .
Si25 O24 1.656(5) yes . .
Si25 C36 1.909(9) yes . .
Si25 C46 1.899(9) yes . .
Si25 C53 1.892(9) yes . .
O14 C3 1.422(10) yes . .
O14 C63 1.371(9) yes . .
O16 C6 1.130(13) yes . .
O17 C4 1.138(11) yes . .
O20 C40 1.372(9) yes . .
O20 C91 1.442(10) yes . .
O22 C8 1.423(9) yes . .
O24 C79 1.408(8) yes . .
O27 C31 1.160(12) yes . .
O29 C54 1.146(13) yes . .
O32 C9 1.122(14) yes . .
O33 C39 1.122(16) yes . .
O35 C11 1.194(12) yes . .
O37 C87 1.132(15) yes . .
O52 C5 1.160(12) yes . .
O89 C70 1.165(14) yes . .
N12 C18 1.334(11) yes . .
N12 C26 1.351(13) yes . .
N13 C23 1.334(12) yes . .
N13 C30 1.347(10) yes . .
C3 C79 1.505(10) yes . .
C8 C91 1.513(10) yes . .
C10 C34 1.314(13) yes . .
C10 C94 1.468(11) yes . .
C15 C42 1.302(12) yes . .
C15 C62 1.477(11) yes . .
C18 C51 1.378(13) yes . .
C19 C63 1.410(10) yes . .
C19 C93 1.400(10) yes . .
C21 C40 1.384(10) yes . .
C21 C56 1.396(10) yes . .
C23 C64 1.386(12) yes . .
C26 C50 1.381(13) yes . .
C28 C47 1.569(14) yes . .
C28 C92 1.508(12) yes . .
C30 C55 1.390(12) yes . .
C34 C93 1.487(10) yes . .
C36 C43 1.528(14) yes . .
C36 C83 1.547(11) yes . .
C38 C95 1.538(15) yes . .
C40 C93 1.411(11) yes . .
C41 C46 1.527(12) yes . .
C42 C56 1.463(10) yes . .
C44 C46 1.510(14) yes . .
C50 C94 1.396(11) yes . .
C51 C94 1.386(13) yes . .
C53 C80 1.516(13) yes . .
C53 C84 1.550(11) yes . .
C55 C62 1.393(12) yes . .
C56 C63 1.407(11) yes . .
C62 C64 1.379(11) yes . .
C66 C81 1.523(14) yes . .
C66 C86 1.528(12) yes . .
C85 C95 1.531(11) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N12 W1 C11 177.5(3) yes . . .
N12 W1 C31 92.9(3) yes . . .
N12 W1 C54 87.0(3) yes . . .
N12 W1 C70 93.7(4) yes . . .
N12 W1 C87 91.7(3) yes . . .
C11 W1 C31 89.1(4) yes . . .
C11 W1 C54 91.0(4) yes . . .
C11 W1 C70 88.0(4) yes . . .
C11 W1 C87 86.8(4) yes . . .
C31 W1 C54 179.0(5) yes . . .
C31 W1 C70 88.2(5) yes . . .
C31 W1 C87 88.4(4) yes . . .
C54 W1 C70 90.8(5) yes . . .
C54 W1 C87 92.6(4) yes . . .
C70 W1 C87 173.7(4) yes . . .
N13 W2 C4 85.1(3) yes . . .
N13 W2 C5 174.0(3) yes . . .
N13 W2 C6 91.8(3) yes . . .
N13 W2 C9 88.3(3) yes . . .
N13 W2 C39 96.1(4) yes . . .
C4 W2 C5 90.5(4) yes . . .
C4 W2 C6 92.7(4) yes . . .
C4 W2 C9 92.2(4) yes . . .
C4 W2 C39 177.0(5) yes . . .
C5 W2 C6 92.5(4) yes . . .
C5 W2 C9 87.8(4) yes . . .
C5 W2 C39 88.5(4) yes . . .
C6 W2 C9 175.1(4) yes . . .
C6 W2 C39 84.6(5) yes . . .
C9 W2 C39 90.6(5) yes . . .
O22 Si7 C28 108.8(3) yes . . .
O22 Si7 C66 103.6(3) yes . . .
O22 Si7 C95 108.1(3) yes . . .
C28 Si7 C66 114.6(4) yes . . .
C28 Si7 C95 108.1(4) yes . . .
C66 Si7 C95 113.4(4) yes . . .
O24 Si25 C36 109.2(3) yes . . .
O24 Si25 C46 107.7(3) yes . . .
O24 Si25 C53 104.5(3) yes . . .
C36 Si25 C46 109.3(4) yes . . .
C36 Si25 C53 112.3(4) yes . . .
C46 Si25 C53 113.5(4) yes . . .
C3 O14 C63 119.0(6) yes . . .
C40 O20 C91 116.6(6) yes . . .
Si7 O22 C8 124.2(5) yes . . .
Si25 O24 C79 125.4(5) yes . . .
W1 N12 C18 121.4(6) yes . . .
W1 N12 C26 123.6(5) yes . . .
C18 N12 C26 115.1(8) yes . . .
W2 N13 C23 126.1(5) yes . . .
W2 N13 C30 117.7(6) yes . . .
C23 N13 C30 116.2(7) yes . . .
O14 C3 C79 107.5(6) yes . . .
W2 C4 O17 179.0(9) yes . . .
W2 C5 O52 177.6(8) yes . . .
W2 C6 O16 176.2(7) yes . . .
O22 C8 C91 109.7(6) yes . . .
W2 C9 O32 178.4(8) yes . . .
C34 C10 C94 127.5(8) yes . . .
W1 C11 O35 178.9(9) yes . . .
C42 C15 C62 128.1(7) yes . . .
N12 C18 C51 124.0(9) yes . . .
C63 C19 C93 120.3(7) yes . . .
C40 C21 C56 121.6(8) yes . . .
N13 C23 C64 124.6(8) yes . . .
N12 C26 C50 125.0(8) yes . . .
Si7 C28 C47 113.4(6) yes . . .
Si7 C28 C92 112.2(5) yes . . .
C47 C28 C92 109.6(7) yes . . .
N13 C30 C55 122.7(9) yes . . .
W1 C31 O27 174.9(9) yes . . .
C10 C34 C93 126.0(7) yes . . .
Si25 C36 C43 113.6(7) yes . . .
Si25 C36 C83 113.5(6) yes . . .
C43 C36 C83 110.3(7) yes . . .
W2 C39 O33 173.9(11) yes . . .
O20 C40 C21 123.4(7) yes . . .
O20 C40 C93 116.1(6) yes . . .
C21 C40 C93 120.5(7) yes . . .
C15 C42 C56 125.2(7) yes . . .
Si25 C46 C41 110.8(6) yes . . .
Si25 C46 C44 112.7(6) yes . . .
C41 C46 C44 109.2(7) yes . . .
C26 C50 C94 119.0(9) yes . . .
C18 C51 C94 120.8(8) yes . . .
Si25 C53 C80 114.3(6) yes . . .
Si25 C53 C84 112.1(6) yes . . .
C80 C53 C84 110.6(7) yes . . .
W1 C54 O29 177.9(10) yes . . .
C30 C55 C62 120.4(8) yes . . .
C21 C56 C42 121.3(7) yes . . .
C21 C56 C63 118.4(7) yes . . .
C42 C56 C63 120.4(6) yes . . .
C15 C62 C55 118.1(7) yes . . .
C15 C62 C64 125.2(8) yes . . .
C55 C62 C64 116.7(7) yes . . .
O14 C63 C19 123.1(7) yes . . .
O14 C63 C56 116.4(6) yes . . .
C19 C63 C56 120.5(6) yes . . .
C23 C64 C62 119.4(8) yes . . .
Si7 C66 C81 114.9(6) yes . . .
Si7 C66 C86 113.3(7) yes . . .
C81 C66 C86 110.6(8) yes . . .
W1 C70 O89 175.4(10) yes . . .
O24 C79 C3 109.5(6) yes . . .
W1 C87 O37 176.9(8) yes . . .
O20 C91 C8 108.2(6) yes . . .
C19 C93 C34 120.7(7) yes . . .
C19 C93 C40 118.7(7) yes . . .
C34 C93 C40 120.6(6) yes . . .
C10 C94 C50 124.4(8) yes . . .
C10 C94 C51 119.4(7) yes . . .
C50 C94 C51 116.2(8) yes . . .
Si7 C95 C38 112.4(7) yes . . .
Si7 C95 C85 114.7(6) yes . . .
C38 C95 C85 111.4(8) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dchloromethane/hexane'
####################################################################### 
# 
# 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_trimercomplexes
_database_code_depnum_ccdc_archive 'CCDC 1409640'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C224 H344 N4 O44 Si12 W4'
_chemical_formula_moiety         'C224 H344 N4 O44 Si12 W4'
_chemical_formula_weight         4869.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.2723(10)
_cell_length_b                   17.9800(13)
_cell_length_c                   23.720(2)
_cell_angle_alpha                79.707(5)
_cell_angle_beta                 83.506(6)
_cell_angle_gamma                74.287(5)
_cell_volume                     6154.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13875
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532.00
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.942

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            112852
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             28253
_reflns_number_gt                17166
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2643
_refine_ls_wR_factor_gt          0.2453
_refine_ls_number_restraints     1730
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         28253
_refine_ls_number_parameters     1679
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1355P)²+18.4120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.025
_refine_diff_density_max         5.61
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.11677(2) -0.31859(2) 0.10067(2) 0.05752(14) Uani 1 1 d D . . . .
W2 W -0.11641(2) 0.34937(2) 0.38748(2) 0.06177(15) Uani 1 1 d . . . . .
Si3 Si -0.33041(17) 0.11538(15) 0.21683(11) 0.0533(6) Uani 1 1 d . . . . .
Si4 Si 0.3591(2) 0.48113(18) 0.37325(14) 0.0716(8) Uani 1 1 d . . . . .
O1 O 1.0799(6) -0.4598(5) 0.0492(4) 0.088(2) Uani 1 1 d . . . . .
O2 O 1.1650(7) -0.2450(5) -0.0270(4) 0.093(2) Uani 1 1 d . . . . .
O3 O 1.1504(9) -0.1746(7) 0.1507(5) 0.142(5) Uani 1 1 d . . . . .
O4 O 1.0873(6) -0.4083(6) 0.2270(4) 0.101(3) Uani 1 1 d . . . . .
O5 O 1.3213(5) -0.4129(5) 0.1058(4) 0.091(2) Uani 1 1 d . . . . .
O6 O 0.5120(6) -0.2624(4) 0.0645(5) 0.109(3) Uani 1 1 d . . . . .
O8 O 0.3544(4) 0.0533(3) 0.0621(3) 0.0533(14) Uani 1 1 d . . . . .
O9 O 0.2985(5) 0.1896(4) 0.1231(3) 0.0635(17) Uani 1 1 d . . . . .
O10 O -0.1191(4) 0.0704(3) 0.0836(2) 0.0486(13) Uani 1 1 d . . . . .
O11 O -0.2268(4) 0.0795(4) 0.1896(3) 0.0568(15) Uani 1 1 d . . . . .
O12 O -0.0745(7) 0.4481(7) 0.4743(5) 0.124(4) Uani 1 1 d . . . . .
O13 O -0.0723(7) 0.4715(6) 0.2813(5) 0.120(4) Uani 1 1 d . . . . .
O14 O -0.1381(7) 0.2431(7) 0.2989(5) 0.126(4) Uani 1 1 d . . . . .
O15 O -0.2080(6) 0.2492(5) 0.4885(5) 0.114(3) Uani 1 1 d . . . . .
O16 O -0.3204(5) 0.4471(6) 0.3854(4) 0.110(3) Uani 1 1 d . . . . .
O17 O 0.4825(4) 0.2577(4) 0.4640(3) 0.0716(19) Uani 1 1 d . . . . .
O18 O 0.4393(6) 0.4082(5) 0.4027(4) 0.099(3) Uani 1 1 d . . . . .
O19 O 0.6380(4) -0.0502(4) 0.4367(3) 0.0550(15) Uani 1 1 d . . . . .
O20 O 0.7122(6) -0.1657(4) 0.3641(3) 0.084(2) Uani 1 1 d . . . . .
O21 O 1.1064(4) -0.1038(4) 0.4311(3) 0.0641(17) Uani 1 1 d . . . . .
N1 N 0.9681(5) -0.2543(5) 0.0975(4) 0.0610(19) Uani 1 1 d . . . . .
N2 N 0.0304(5) 0.2770(4) 0.3957(4) 0.0565(18) Uani 1 1 d . . . . .
C1 C 1.0909(6) -0.4080(5) 0.0674(4) 0.060(2) Uani 1 1 d D . . . .
C2 C 1.1461(7) -0.2683(6) 0.0191(4) 0.062(2) Uani 1 1 d D . . . .
C3 C 1.1403(8) -0.2289(7) 0.1332(6) 0.085(3) Uani 1 1 d D . . . .
C4 C 1.0965(7) -0.3733(7) 0.1832(4) 0.073(3) Uani 1 1 d D U . . .
C5 C 1.2477(6) -0.3773(7) 0.1033(5) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.9017(7) -0.2928(6) 0.1114(6) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.9197 -0.3475 0.1243 0.097 Uiso 1 1 calc R U . . .
C7 C 0.8120(7) -0.2586(7) 0.1081(6) 0.087(4) Uani 1 1 d . . . . .
H7 H 0.7690 -0.2890 0.1192 0.104 Uiso 1 1 calc R U . . .
C8 C 0.7819(6) -0.1784(6) 0.0885(4) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.8484(6) -0.1359(6) 0.0755(5) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.8318 -0.0809 0.0636 0.084 Uiso 1 1 calc R U . . .
C10 C 0.9381(7) -0.1763(6) 0.0804(5) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.9826 -0.1472 0.0710 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6834(6) -0.1376(6) 0.0797(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.6663 -0.0823 0.0700 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6212(6) -0.1755(6) 0.0850(4) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.6390 -0.2306 0.0966 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5255(5) -0.1392(5) 0.0743(4) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.4674(6) -0.1843(5) 0.0657(5) 0.065(3) Uani 1 1 d . . . . .
C15 C 0.3766(6) -0.1510(5) 0.0564(5) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.3391 -0.1833 0.0511 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3387(5) -0.0712(5) 0.0547(4) 0.0460(18) Uani 1 1 d . . . . .
C17 C 0.3959(5) -0.0243(5) 0.0638(4) 0.0456(18) Uani 1 1 d . . . . .
C18 C 0.4878(5) -0.0589(5) 0.0735(3) 0.0478(19) Uani 1 1 d . . . . .
H18 H 0.5253 -0.0272 0.0798 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4694(10) -0.3120(6) 0.0598(6) 0.091(4) Uani 1 1 d . . . . .
H19A H 0.4373 -0.2949 0.0239 0.110 Uiso 1 1 calc R U . . .
H19B H 0.4227 -0.3131 0.0922 0.110 Uiso 1 1 calc R U . . .
C20 C 0.5290(9) -0.3932(7) 0.0591(6) 0.088(3) Uani 1 1 d . . . . .
H20A H 0.4927 -0.4274 0.0507 0.105 Uiso 1 1 calc R U . A 1
H20B H 0.5786 -0.3924 0.0284 0.105 Uiso 1 1 calc R U . A 1
C30 C 0.4104(6) 0.1022(5) 0.0723(4) 0.057(2) Uani 1 1 d . . . . .
H30A H 0.4612 0.1008 0.0423 0.068 Uiso 1 1 calc R U . . .
H30B H 0.4368 0.0825 0.1101 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3534(8) 0.1840(6) 0.0714(5) 0.067(3) Uani 1 1 d . . . . .
H31A H 0.3931 0.2203 0.0668 0.080 Uiso 1 1 calc R U . . .
H31B H 0.3144 0.1988 0.0385 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2425(5) -0.0356(5) 0.0448(4) 0.0476(19) Uani 1 1 d . . . . .
H41 H 0.2137 0.0107 0.0606 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1916(5) -0.0634(4) 0.0151(4) 0.0456(18) Uani 1 1 d . . . . .
H42 H 0.2218 -0.1072 -0.0033 0.055 Uiso 1 1 calc R U . . .
C43 C 0.0935(5) -0.0319(4) 0.0087(4) 0.0443(19) Uani 1 1 d . . . . .
C44 C -0.0573(5) 0.0365(4) 0.0432(4) 0.0436(18) Uani 1 1 d . . . . .
C45 C 0.0366(5) 0.0049(4) 0.0497(4) 0.0440(18) Uani 1 1 d . . . . .
H45 H 0.0611 0.0092 0.0837 0.053 Uiso 1 1 calc R U . . .
C46 C -0.0843(6) 0.0773(6) 0.1350(4) 0.056(2) Uani 1 1 d . . . . .
H46A H -0.0351 0.1046 0.1260 0.067 Uiso 1 1 calc R U . . .
H46B H -0.0593 0.0249 0.1569 0.067 Uiso 1 1 calc R U . . .
C47 C -0.1624(6) 0.1235(6) 0.1698(4) 0.058(2) Uani 1 1 d . . . . .
H47A H -0.1390 0.1367 0.2030 0.070 Uiso 1 1 calc R U . . .
H47B H -0.1921 0.1729 0.1458 0.070 Uiso 1 1 calc R U . . .
C48 C -0.3146(11) 0.1639(9) 0.2796(6) 0.100(4) Uani 1 1 d . . . . .
H48 H -0.2749 0.1987 0.2610 0.120 Uiso 1 1 calc R U . . .
C49 C -0.2526(10) 0.1058(9) 0.3225(5) 0.099(4) Uani 1 1 d . . . . .
H49A H -0.2025 0.0723 0.3018 0.118 Uiso 1 1 calc R U . . .
H49B H -0.2277 0.1343 0.3456 0.118 Uiso 1 1 calc R U . . .
H49C H -0.2878 0.0734 0.3478 0.118 Uiso 1 1 calc R U . . .
C50 C -0.3899(13) 0.2166(11) 0.3010(7) 0.133(6) Uani 1 1 d . . . . .
H50A H -0.4235 0.2502 0.2691 0.160 Uiso 1 1 calc R U . . .
H50B H -0.4297 0.1878 0.3257 0.160 Uiso 1 1 calc R U . . .
H50C H -0.3696 0.2488 0.3235 0.160 Uiso 1 1 calc R U . . .
C51 C -0.3961(7) 0.1912(6) 0.1604(5) 0.068(3) Uani 1 1 d . . . . .
H51 H -0.3753 0.2397 0.1589 0.082 Uiso 1 1 calc R U . . .
C52 C -0.4985(8) 0.2133(7) 0.1737(6) 0.097(4) Uani 1 1 d . . . . .
H52A H -0.5121 0.2277 0.2123 0.116 Uiso 1 1 calc R U . . .
H52B H -0.5267 0.2579 0.1455 0.116 Uiso 1 1 calc R U . . .
H52C H -0.5229 0.1688 0.1719 0.116 Uiso 1 1 calc R U . . .
C53 C -0.3766(7) 0.1699(7) 0.1025(4) 0.076(3) Uani 1 1 d . . . . .
H53A H -0.3105 0.1555 0.0935 0.092 Uiso 1 1 calc R U . . .
H53B H -0.4012 0.1254 0.1008 0.092 Uiso 1 1 calc R U . . .
H53C H -0.4050 0.2145 0.0745 0.092 Uiso 1 1 calc R U . . .
C54 C -0.3752(7) 0.0265(6) 0.2407(5) 0.071(3) Uani 1 1 d . . . . .
H54 H -0.3340 -0.0085 0.2698 0.086 Uiso 1 1 calc R U . . .
C55 C -0.4694(9) 0.0411(10) 0.2688(6) 0.117(5) Uani 1 1 d . . . . .
H55A H -0.4738 0.0715 0.2998 0.140 Uiso 1 1 calc R U . . .
H55B H -0.5131 0.0702 0.2403 0.140 Uiso 1 1 calc R U . . .
H55C H -0.4832 -0.0090 0.2846 0.140 Uiso 1 1 calc R U . . .
C56 C -0.3740(15) -0.0200(10) 0.1941(7) 0.143(7) Uani 1 1 d . . . . .
H56A H -0.3131 -0.0311 0.1742 0.171 Uiso 1 1 calc R U . . .
H56B H -0.3890 -0.0693 0.2109 0.171 Uiso 1 1 calc R U . . .
H56C H -0.4189 0.0100 0.1667 0.171 Uiso 1 1 calc R U . . .
C57 C -0.0907(8) 0.4126(7) 0.4447(6) 0.075(3) Uani 1 1 d . . . . .
C58 C -0.0851(8) 0.4283(7) 0.3187(6) 0.082(3) Uani 1 1 d . . . . .
C59 C -0.1292(7) 0.2813(7) 0.3312(6) 0.088(4) Uani 1 1 d . . . . .
C60 C -0.1716(6) 0.2807(7) 0.4521(6) 0.086(4) Uani 1 1 d . . . . .
C61 C -0.2459(7) 0.4127(7) 0.3844(5) 0.076(3) Uani 1 1 d . . . . .
C62 C 0.0996(6) 0.3114(6) 0.3826(5) 0.062(2) Uani 1 1 d . . . . .
H62 H 0.0858 0.3653 0.3668 0.074 Uiso 1 1 calc R U . . .
C63 C 0.1887(6) 0.2731(6) 0.3910(4) 0.062(2) Uani 1 1 d . . . . .
H63 H 0.2348 0.3004 0.3808 0.075 Uiso 1 1 calc R U . . .
C64 C 0.2124(5) 0.1924(5) 0.4149(4) 0.051(2) Uani 1 1 d . . . . .
C65 C 0.1416(5) 0.1567(5) 0.4258(4) 0.054(2) Uani 1 1 d . . . . .
H65 H 0.1532 0.1025 0.4404 0.065 Uiso 1 1 calc R U . . .
C66 C 0.0531(6) 0.2003(5) 0.4154(5) 0.061(2) Uani 1 1 d . . . . .
H66 H 0.0058 0.1740 0.4229 0.073 Uiso 1 1 calc R U . . .
C67 C 0.3071(5) 0.1486(5) 0.4265(4) 0.053(2) Uani 1 1 d . . . . .
H67 H 0.3204 0.0932 0.4343 0.063 Uiso 1 1 calc R U . . .
C68 C 0.3744(5) 0.1819(6) 0.4267(4) 0.053(2) Uani 1 1 d . . . . .
H68 H 0.3602 0.2373 0.4181 0.064 Uiso 1 1 calc R U . . .
C69 C 0.4680(5) 0.1414(5) 0.4387(4) 0.049(2) Uani 1 1 d . . . . .
C70 C 0.5255(6) 0.1819(6) 0.4570(4) 0.059(2) Uani 1 1 d . . . . .
C71 C 0.6144(5) 0.1453(6) 0.4666(4) 0.056(2) Uani 1 1 d . . . . .
H71 H 0.6513 0.1741 0.4780 0.067 Uiso 1 1 calc R U . . .
C72 C 0.6530(5) 0.0681(5) 0.4605(4) 0.051(2) Uani 1 1 d . . . . .
C73 C 0.5958(5) 0.0259(5) 0.4429(4) 0.0477(19) Uani 1 1 d . . . . .
C74 C 0.5060(5) 0.0632(5) 0.4325(4) 0.0488(19) Uani 1 1 d . . . . .
H74 H 0.4690 0.0347 0.4207 0.059 Uiso 1 1 calc R U . . .
C75 C 0.5377(7) 0.3087(6) 0.4609(5) 0.073(3) Uani 1 1 d . . . . .
H75A H 0.5813 0.3042 0.4266 0.087 Uiso 1 1 calc R U . . .
H75B H 0.5728 0.2962 0.4955 0.087 Uiso 1 1 calc R U . . .
C76 C 0.4767(8) 0.3893(7) 0.4569(5) 0.085(3) Uani 1 1 d . . . . .
H76A H 0.4275 0.3917 0.4880 0.101 Uiso 1 1 calc R U . . .
H76B H 0.5118 0.4269 0.4607 0.101 Uiso 1 1 calc R U . . .
C77 C 0.3895(9) 0.4743(9) 0.2959(6) 0.103(4) Uani 1 1 d . . . . .
H77 H 0.4539 0.4782 0.2871 0.124 Uiso 1 1 calc R U . . .
C78 C 0.3836(13) 0.3928(13) 0.2804(8) 0.164(9) Uani 1 1 d . . . . .
H78A H 0.4218 0.3496 0.3052 0.196 Uiso 1 1 calc R U . . .
H78B H 0.3202 0.3892 0.2863 0.196 Uiso 1 1 calc R U . . .
H78C H 0.4050 0.3898 0.2401 0.196 Uiso 1 1 calc R U . . .
C79 C 0.3276(15) 0.5413(13) 0.2553(8) 0.175(10) Uani 1 1 d . . . . .
H79A H 0.3298 0.5921 0.2638 0.210 Uiso 1 1 calc R U . . .
H79B H 0.3494 0.5371 0.2152 0.210 Uiso 1 1 calc R U . . .
H79C H 0.2646 0.5366 0.2615 0.210 Uiso 1 1 calc R U . . .
C80 C 0.2416(11) 0.4617(10) 0.3949(8) 0.119(5) Uani 1 1 d . . . . .
H80 H 0.2337 0.4266 0.3686 0.142 Uiso 1 1 calc R U . . .
C81 C 0.2323(13) 0.4192(11) 0.4543(8) 0.138(6) Uani 1 1 d . . . . .
H81A H 0.2809 0.3706 0.4592 0.165 Uiso 1 1 calc R U . . .
H81B H 0.2371 0.4522 0.4820 0.165 Uiso 1 1 calc R U . . .
H81C H 0.1729 0.4070 0.4609 0.165 Uiso 1 1 calc R U . . .
C82 C 0.1673(9) 0.5428(12) 0.3794(9) 0.148(7) Uani 1 1 d . . . . .
H82A H 0.1796 0.5656 0.3396 0.177 Uiso 1 1 calc R U . . .
H82B H 0.1064 0.5336 0.3840 0.177 Uiso 1 1 calc R U . . .
H82C H 0.1705 0.5788 0.4052 0.177 Uiso 1 1 calc R U . . .
C83 C 0.3689(9) 0.5752(9) 0.3909(7) 0.111(5) Uani 1 1 d . . . . .
H83 H 0.3264 0.6186 0.3671 0.133 Uiso 1 1 calc R U . . .
C84 C 0.3363(13) 0.5812(11) 0.4596(8) 0.146(8) Uani 1 1 d . . . . .
H84A H 0.2749 0.5732 0.4679 0.175 Uiso 1 1 calc R U . . .
H84B H 0.3788 0.5409 0.4839 0.175 Uiso 1 1 calc R U . . .
H84C H 0.3360 0.6329 0.4675 0.175 Uiso 1 1 calc R U . . .
C85 C 0.4646(12) 0.5876(12) 0.3778(11) 0.169(9) Uani 1 1 d . . . . .
H85A H 0.4837 0.5841 0.3373 0.203 Uiso 1 1 calc R U . . .
H85B H 0.4644 0.6394 0.3856 0.203 Uiso 1 1 calc R U . . .
H85C H 0.5073 0.5473 0.4020 0.203 Uiso 1 1 calc R U . . .
C86 C 0.5846(6) -0.0920(6) 0.4146(4) 0.057(2) Uani 1 1 d . . . . .
H86A H 0.5629 -0.0639 0.3769 0.069 Uiso 1 1 calc R U . . .
H86B H 0.5309 -0.0963 0.4413 0.069 Uiso 1 1 calc R U . . .
C87 C 0.6435(6) -0.1714(6) 0.4083(5) 0.065(2) Uani 1 1 d . . . . .
H87A H 0.6716 -0.1965 0.4449 0.079 Uiso 1 1 calc R U . . .
H87B H 0.6060 -0.2043 0.3992 0.079 Uiso 1 1 calc R U . . .
C97 C 0.7499(5) 0.0289(5) 0.4678(4) 0.051(2) Uani 1 1 d . . . . .
H97 H 0.7753 -0.0197 0.4544 0.061 Uiso 1 1 calc R U . . .
C98 C 0.8045(5) 0.0601(5) 0.4932(4) 0.053(2) Uani 1 1 d . . . . .
H98 H 0.7766 0.1054 0.5104 0.064 Uiso 1 1 calc R U . . .
C99 C 0.9045(5) 0.0279(5) 0.4960(4) 0.049(2) Uani 1 1 d . . . . .
C100 C 1.0511(5) -0.0531(5) 0.4654(4) 0.053(2) Uani 1 1 d . . . . .
C101 C 0.9558(6) -0.0262(6) 0.4626(4) 0.058(2) Uani 1 1 d . . . . .
H101 H 0.9264 -0.0456 0.4373 0.070 Uiso 1 1 calc R U . . .
C102 C 1.0662(8) -0.1470(7) 0.4010(6) 0.088(4) Uani 1 1 d . . . . .
H10A H 1.0209 -0.1110 0.3753 0.105 Uiso 1 1 calc R U . . .
H10B H 1.0351 -0.1815 0.4284 0.105 Uiso 1 1 calc R U . . .
C103 C 1.1437(8) -0.1955(7) 0.3660(6) 0.092(4) Uani 1 1 d D . . . .
H10C H 1.2009 -0.2094 0.3858 0.110 Uiso 1 1 calc R U . B 1
H10D H 1.1292 -0.2444 0.3613 0.110 Uiso 1 1 calc R U . B 1
C24 C 0.7638(13) -0.5047(11) 0.0829(11) 0.110(5) Uani 0.632(13) 1 d D U P C 1
H24 H 0.7543 -0.5090 0.0427 0.132 Uiso 0.632(13) 1 calc R U P C 1
C25 C 0.783(2) -0.4274(15) 0.0786(17) 0.156(10) Uani 0.632(13) 1 d D U P C 1
H25A H 0.7290 -0.3860 0.0665 0.234 Uiso 0.632(13) 1 calc R U P C 1
H25B H 0.7986 -0.4209 0.1161 0.234 Uiso 0.632(13) 1 calc R U P C 1
H25C H 0.8343 -0.4240 0.0502 0.234 Uiso 0.632(13) 1 calc R U P C 1
C26 C 0.8395(17) -0.5733(15) 0.1007(12) 0.123(8) Uani 0.632(13) 1 d D U P C 1
H26A H 0.8201 -0.6213 0.1023 0.185 Uiso 0.632(13) 1 calc R U P C 1
H26B H 0.8922 -0.5736 0.0729 0.185 Uiso 0.632(13) 1 calc R U P C 1
H26C H 0.8565 -0.5705 0.1388 0.185 Uiso 0.632(13) 1 calc R U P C 1
Si1 Si 0.6483(9) -0.5019(9) 0.1240(6) 0.086(3) Uani 0.632(13) 1 d D U P C 1
O7 O 0.5651(12) -0.4219(8) 0.1105(6) 0.092(4) Uani 0.632(13) 1 d . U P C 1
C27 C 0.6363(16) -0.5895(12) 0.0916(9) 0.106(5) Uani 0.632(13) 1 d D U P C 1
H27 H 0.6755 -0.6388 0.1117 0.127 Uiso 0.632(13) 1 calc R U P C 1
C28 C 0.5316(17) -0.5926(15) 0.1019(11) 0.111(6) Uani 0.632(13) 1 d D U P C 1
H28A H 0.5141 -0.5986 0.1431 0.167 Uiso 0.632(13) 1 calc R U P C 1
H28B H 0.4929 -0.5441 0.0826 0.167 Uiso 0.632(13) 1 calc R U P C 1
H28C H 0.5239 -0.6372 0.0862 0.167 Uiso 0.632(13) 1 calc R U P C 1
C29 C 0.668(2) -0.5797(17) 0.0251(10) 0.132(8) Uani 0.632(13) 1 d D U P C 1
H29A H 0.7316 -0.5780 0.0201 0.199 Uiso 0.632(13) 1 calc R U P C 1
H29B H 0.6607 -0.6242 0.0090 0.199 Uiso 0.632(13) 1 calc R U P C 1
H29C H 0.6297 -0.5311 0.0054 0.199 Uiso 0.632(13) 1 calc R U P C 1
C21 C 0.6362(19) -0.5285(11) 0.2049(8) 0.107(6) Uani 0.632(13) 1 d D U P C 1
H21 H 0.5717 -0.5310 0.2154 0.128 Uiso 0.632(13) 1 calc R U P C 1
C22 C 0.654(3) -0.4685(16) 0.2381(13) 0.154(10) Uani 0.632(13) 1 d D U P C 1
H22A H 0.6163 -0.4164 0.2240 0.231 Uiso 0.632(13) 1 calc R U P C 1
H22B H 0.6383 -0.4825 0.2791 0.231 Uiso 0.632(13) 1 calc R U P C 1
H22C H 0.7185 -0.4685 0.2322 0.231 Uiso 0.632(13) 1 calc R U P C 1
C23 C 0.697(2) -0.6082(14) 0.2294(11) 0.140(10) Uani 0.632(13) 1 d D U P C 1
H23A H 0.6887 -0.6488 0.2096 0.211 Uiso 0.632(13) 1 calc R U P C 1
H23B H 0.7614 -0.6063 0.2237 0.211 Uiso 0.632(13) 1 calc R U P C 1
H23C H 0.6812 -0.6203 0.2706 0.211 Uiso 0.632(13) 1 calc R U P C 1
C21A C 0.603(3) -0.496(2) 0.2012(12) 0.107(7) Uani 0.368(13) 1 d D U P C 2
H21A H 0.5384 -0.4972 0.2003 0.129 Uiso 0.368(13) 1 calc R U P C 2
C22A C 0.612(3) -0.424(3) 0.225(2) 0.122(10) Uani 0.368(13) 1 d D U P C 2
H22D H 0.5777 -0.3763 0.2028 0.184 Uiso 0.368(13) 1 calc R U P C 2
H22E H 0.5879 -0.4270 0.2655 0.184 Uiso 0.368(13) 1 calc R U P C 2
H22F H 0.6765 -0.4239 0.2231 0.184 Uiso 0.368(13) 1 calc R U P C 2
C23A C 0.659(4) -0.568(3) 0.239(2) 0.140(12) Uani 0.368(13) 1 d D U P C 2
H23D H 0.6558 -0.6159 0.2254 0.211 Uiso 0.368(13) 1 calc R U P C 2
H23E H 0.7229 -0.5661 0.2365 0.211 Uiso 0.368(13) 1 calc R U P C 2
H23F H 0.6342 -0.5692 0.2789 0.211 Uiso 0.368(13) 1 calc R U P C 2
C27A C 0.609(2) -0.577(2) 0.1171(16) 0.106(6) Uani 0.368(13) 1 d D U P C 2
H27A H 0.6465 -0.6257 0.1396 0.127 Uiso 0.368(13) 1 calc R U P C 2
C28A C 0.508(2) -0.575(3) 0.146(2) 0.125(10) Uani 0.368(13) 1 d D U P C 2
H28D H 0.5021 -0.5597 0.1843 0.187 Uiso 0.368(13) 1 calc R U P C 2
H28E H 0.4628 -0.5371 0.1221 0.187 Uiso 0.368(13) 1 calc R U P C 2
H28F H 0.4967 -0.6270 0.1499 0.187 Uiso 0.368(13) 1 calc R U P C 2
C29A C 0.614(3) -0.603(3) 0.0548(18) 0.117(9) Uani 0.368(13) 1 d D U P C 2
H29D H 0.6752 -0.6050 0.0359 0.175 Uiso 0.368(13) 1 calc R U P C 2
H29E H 0.6025 -0.6548 0.0593 0.175 Uiso 0.368(13) 1 calc R U P C 2
H29F H 0.5686 -0.5648 0.0314 0.175 Uiso 0.368(13) 1 calc R U P C 2
O7A O 0.6221(17) -0.4144(14) 0.0877(13) 0.105(7) Uani 0.368(13) 1 d . U P C 2
Si1A Si 0.6682(13) -0.4986(16) 0.1273(11) 0.085(4) Uani 0.368(13) 1 d D U P C 2
C24A C 0.7964(16) -0.5024(19) 0.1253(16) 0.105(7) Uani 0.368(13) 1 d D U P C 2
H24A H 0.7995 -0.4696 0.1545 0.126 Uiso 0.368(13) 1 calc R U P C 2
C25A C 0.847(2) -0.582(2) 0.149(2) 0.129(14) Uani 0.368(13) 1 d D U P C 2
H25D H 0.8153 -0.6006 0.1851 0.193 Uiso 0.368(13) 1 calc R U P C 2
H25E H 0.8519 -0.6180 0.1217 0.193 Uiso 0.368(13) 1 calc R U P C 2
H25F H 0.9088 -0.5817 0.1572 0.193 Uiso 0.368(13) 1 calc R U P C 2
C26A C 0.832(3) -0.463(2) 0.0714(16) 0.099(9) Uani 0.368(13) 1 d D U P C 2
H26D H 0.7909 -0.4111 0.0612 0.148 Uiso 0.368(13) 1 calc R U P C 2
H26E H 0.8927 -0.4578 0.0763 0.148 Uiso 0.368(13) 1 calc R U P C 2
H26F H 0.8358 -0.4941 0.0407 0.148 Uiso 0.368(13) 1 calc R U P C 2
Si2 Si 0.2135(6) 0.2579(4) 0.1384(4) 0.0402(14) Uani 0.645(17) 1 d D U P D 1
C38 C 0.1382(12) 0.2694(9) 0.0782(8) 0.074(4) Uani 0.645(17) 1 d D U P D 1
H38 H 0.1757 0.2722 0.0409 0.089 Uiso 0.645(17) 1 calc R U P D 1
C39 C 0.0549(13) 0.3396(11) 0.0747(11) 0.101(7) Uani 0.645(17) 1 d D U P D 1
H39A H 0.0747 0.3879 0.0702 0.151 Uiso 0.645(17) 1 calc R U P D 1
H39B H 0.0211 0.3405 0.0418 0.151 Uiso 0.645(17) 1 calc R U P D 1
H39C H 0.0153 0.3354 0.1101 0.151 Uiso 0.645(17) 1 calc R U P D 1
C40 C 0.096(2) 0.1972(15) 0.0854(17) 0.116(10) Uani 0.645(17) 1 d D U P D 1
H40A H 0.1457 0.1489 0.0880 0.173 Uiso 0.645(17) 1 calc R U P D 1
H40B H 0.0560 0.1962 0.1205 0.173 Uiso 0.645(17) 1 calc R U P D 1
H40C H 0.0617 0.2013 0.0522 0.173 Uiso 0.645(17) 1 calc R U P D 1
C35 C 0.1737(9) 0.2148(9) 0.2127(6) 0.054(4) Uani 0.645(17) 1 d D U P D 1
H35 H 0.1670 0.1625 0.2081 0.064 Uiso 0.645(17) 1 calc R U P D 1
C36 C 0.2514(12) 0.1960(13) 0.2548(8) 0.060(4) Uani 0.645(17) 1 d D U P D 1
H36A H 0.3091 0.1695 0.2361 0.089 Uiso 0.645(17) 1 calc R U P D 1
H36B H 0.2572 0.2448 0.2651 0.089 Uiso 0.645(17) 1 calc R U P D 1
H36C H 0.2364 0.1620 0.2896 0.089 Uiso 0.645(17) 1 calc R U P D 1
C37 C 0.0789(13) 0.2571(14) 0.2383(9) 0.093(7) Uani 0.645(17) 1 d D U P D 1
H37A H 0.0336 0.2671 0.2098 0.140 Uiso 0.645(17) 1 calc R U P D 1
H37B H 0.0612 0.2240 0.2728 0.140 Uiso 0.645(17) 1 calc R U P D 1
H37C H 0.0820 0.3068 0.2483 0.140 Uiso 0.645(17) 1 calc R U P D 1
C32 C 0.2525(11) 0.3488(7) 0.1417(6) 0.056(3) Uani 0.645(17) 1 d D U P D 1
H32 H 0.3087 0.3297 0.1636 0.067 Uiso 0.645(17) 1 calc R U P D 1
C33 C 0.2839(17) 0.3859(12) 0.0813(8) 0.066(5) Uani 0.645(17) 1 d D U P D 1
H33A H 0.3257 0.3452 0.0617 0.099 Uiso 0.645(17) 1 calc R U P D 1
H33B H 0.2307 0.4106 0.0588 0.099 Uiso 0.645(17) 1 calc R U P D 1
H33C H 0.3152 0.4255 0.0852 0.099 Uiso 0.645(17) 1 calc R U P D 1
C34 C 0.1866(13) 0.4089(9) 0.1755(8) 0.076(5) Uani 0.645(17) 1 d D U P D 1
H34A H 0.1690 0.3824 0.2132 0.113 Uiso 0.645(17) 1 calc R U P D 1
H34B H 0.2166 0.4487 0.1806 0.113 Uiso 0.645(17) 1 calc R U P D 1
H34C H 0.1321 0.4338 0.1542 0.113 Uiso 0.645(17) 1 calc R U P D 1
C32A C 0.214(2) 0.3633(17) 0.140(2) 0.091(7) Uani 0.355(17) 1 d D U P D 2
H32A H 0.2472 0.3481 0.1762 0.109 Uiso 0.355(17) 1 calc R U P D 2
C33A C 0.288(4) 0.396(3) 0.101(2) 0.109(14) Uani 0.355(17) 1 d D U P D 2
H33D H 0.3394 0.3524 0.0920 0.164 Uiso 0.355(17) 1 calc R U P D 2
H33E H 0.2617 0.4251 0.0649 0.164 Uiso 0.355(17) 1 calc R U P D 2
H33F H 0.3089 0.4307 0.1203 0.164 Uiso 0.355(17) 1 calc R U P D 2
C34A C 0.121(3) 0.407(3) 0.166(2) 0.132(14) Uani 0.355(17) 1 d D U P D 2
H34D H 0.0907 0.3690 0.1889 0.198 Uiso 0.355(17) 1 calc R U P D 2
H34E H 0.1300 0.4427 0.1900 0.198 Uiso 0.355(17) 1 calc R U P D 2
H34F H 0.0828 0.4370 0.1346 0.198 Uiso 0.355(17) 1 calc R U P D 2
C35A C 0.150(2) 0.210(2) 0.2051(14) 0.087(7) Uani 0.355(17) 1 d D U P D 2
H35A H 0.1344 0.1606 0.2009 0.105 Uiso 0.355(17) 1 calc R U P D 2
C36A C 0.219(2) 0.202(3) 0.2505(19) 0.079(9) Uani 0.355(17) 1 d D U P D 2
H36D H 0.2711 0.1566 0.2462 0.118 Uiso 0.355(17) 1 calc R U P D 2
H36E H 0.2410 0.2494 0.2448 0.118 Uiso 0.355(17) 1 calc R U P D 2
H36F H 0.1893 0.1945 0.2891 0.118 Uiso 0.355(17) 1 calc R U P D 2
C37A C 0.069(3) 0.282(3) 0.213(2) 0.125(12) Uani 0.355(17) 1 d D U P D 2
H37D H 0.0243 0.2876 0.1844 0.188 Uiso 0.355(17) 1 calc R U P D 2
H37E H 0.0391 0.2742 0.2515 0.188 Uiso 0.355(17) 1 calc R U P D 2
H37F H 0.0908 0.3291 0.2073 0.188 Uiso 0.355(17) 1 calc R U P D 2
C39A C 0.1091(18) 0.3221(19) 0.0346(13) 0.079(7) Uani 0.355(17) 1 d D U P D 2
H39D H 0.0976 0.3768 0.0401 0.119 Uiso 0.355(17) 1 calc R U P D 2
H39E H 0.1717 0.3042 0.0183 0.119 Uiso 0.355(17) 1 calc R U P D 2
H39F H 0.0662 0.3179 0.0083 0.119 Uiso 0.355(17) 1 calc R U P D 2
C40A C 0.119(3) 0.192(2) 0.069(3) 0.072(8) Uani 0.355(17) 1 d D U P D 2
H40D H 0.1151 0.1496 0.1000 0.108 Uiso 0.355(17) 1 calc R U P D 2
H40E H 0.0757 0.1958 0.0403 0.108 Uiso 0.355(17) 1 calc R U P D 2
H40F H 0.1812 0.1821 0.0502 0.108 Uiso 0.355(17) 1 calc R U P D 2
C38A C 0.096(2) 0.2710(17) 0.0930(13) 0.086(6) Uani 0.355(17) 1 d D U P D 2
H38A H 0.0344 0.2857 0.1129 0.104 Uiso 0.355(17) 1 calc R U P D 2
Si2A Si 0.1928(15) 0.2655(13) 0.1375(11) 0.075(4) Uani 0.355(17) 1 d D U P D 2
Si6 Si 1.2348(4) -0.1031(3) 0.3001(2) 0.0456(13) Uani 0.538(9) 1 d D U P E 1
O22 O 1.1536(9) -0.1495(10) 0.3117(5) 0.066(4) Uani 0.538(9) 1 d D U P E 1
C110 C 1.3062(13) -0.1442(11) 0.2389(9) 0.062(4) Uani 0.538(9) 1 d . U P E 1
H110 H 1.2673 -0.1307 0.2055 0.074 Uiso 0.538(9) 1 calc R U P E 1
C111 C 1.345(3) -0.2191(19) 0.245(2) 0.093(8) Uani 0.538(9) 1 d . U P E 1
H11A H 1.2978 -0.2481 0.2556 0.140 Uiso 0.538(9) 1 calc R U P E 1
H11B H 1.3764 -0.2323 0.2080 0.140 Uiso 0.538(9) 1 calc R U P E 1
H11C H 1.3884 -0.2333 0.2743 0.140 Uiso 0.538(9) 1 calc R U P E 1
C112 C 1.3923(14) -0.1032(14) 0.2203(8) 0.076(5) Uani 0.538(9) 1 d . U P E 1
H11D H 1.3691 -0.0461 0.2152 0.114 Uiso 0.538(9) 1 calc R U P E 1
H11E H 1.4354 -0.1200 0.2506 0.114 Uiso 0.538(9) 1 calc R U P E 1
H11F H 1.4234 -0.1191 0.1843 0.114 Uiso 0.538(9) 1 calc R U P E 1
C107 C 1.3007(10) -0.1050(9) 0.3640(6) 0.045(3) Uani 0.538(9) 1 d D U P E 1
H107 H 1.2542 -0.1044 0.3973 0.054 Uiso 0.538(9) 1 calc R U P E 1
C108 C 1.370(2) -0.1788(15) 0.3786(18) 0.054(5) Uani 0.538(9) 1 d D U P E 1
H10E H 1.3447 -0.2229 0.3775 0.081 Uiso 0.538(9) 1 calc R U P E 1
H10F H 1.4231 -0.1806 0.3508 0.081 Uiso 0.538(9) 1 calc R U P E 1
H10G H 1.3892 -0.1818 0.4172 0.081 Uiso 0.538(9) 1 calc R U P E 1
C109 C 1.3333(12) -0.0392(10) 0.3648(6) 0.046(3) Uani 0.538(9) 1 d . U P E 1
H10H H 1.2850 0.0085 0.3549 0.069 Uiso 0.538(9) 1 calc R U P E 1
H10I H 1.3519 -0.0407 0.4033 0.069 Uiso 0.538(9) 1 calc R U P E 1
H10J H 1.3857 -0.0395 0.3369 0.069 Uiso 0.538(9) 1 calc R U P E 1
C104 C 1.1657(11) -0.0009(9) 0.2738(7) 0.056(3) Uani 0.538(9) 1 d . U P E 1
H104 H 1.2093 0.0329 0.2636 0.067 Uiso 0.538(9) 1 calc R U P E 1
C105 C 1.1200(15) 0.0023(10) 0.2201(8) 0.063(5) Uani 0.538(9) 1 d . U P E 1
H10K H 1.1657 -0.0201 0.1911 0.094 Uiso 0.538(9) 1 calc R U P E 1
H10L H 1.0740 -0.0278 0.2290 0.094 Uiso 0.538(9) 1 calc R U P E 1
H10M H 1.0906 0.0568 0.2052 0.094 Uiso 0.538(9) 1 calc R U P E 1
C106 C 1.0962(12) 0.0338(10) 0.3203(8) 0.063(4) Uani 0.538(9) 1 d . U P E 1
H10N H 1.1275 0.0311 0.3548 0.095 Uiso 0.538(9) 1 calc R U P E 1
H10O H 1.0666 0.0885 0.3061 0.095 Uiso 0.538(9) 1 calc R U P E 1
H10P H 1.0501 0.0039 0.3298 0.095 Uiso 0.538(9) 1 calc R U P E 1
Si6A Si 1.2748(6) -0.1257(5) 0.2812(4) 0.071(2) Uani 0.462(9) 1 d D U P E 2
O22A O 1.1805(12) -0.1466(13) 0.3180(6) 0.072(4) Uani 0.462(9) 1 d D U P E 2
C10B C 1.343(4) -0.239(2) 0.252(3) 0.092(7) Uani 0.462(9) 1 d . U P E 2
H10Q H 1.3539 -0.2786 0.2877 0.111 Uiso 0.462(9) 1 calc R U P E 2
C11B C 1.296(3) -0.260(2) 0.2243(17) 0.127(10) Uani 0.462(9) 1 d . U P E 2
H11G H 1.2413 -0.2675 0.2477 0.191 Uiso 0.462(9) 1 calc R U P E 2
H11H H 1.2789 -0.2203 0.1906 0.191 Uiso 0.462(9) 1 calc R U P E 2
H11I H 1.3304 -0.3095 0.2118 0.191 Uiso 0.462(9) 1 calc R U P E 2
C12B C 1.439(2) -0.2199(18) 0.2307(15) 0.106(8) Uani 0.462(9) 1 d . U P E 2
H12A H 1.4630 -0.2038 0.2620 0.160 Uiso 0.462(9) 1 calc R U P E 2
H12B H 1.4824 -0.2666 0.2191 0.160 Uiso 0.462(9) 1 calc R U P E 2
H12C H 1.4309 -0.1775 0.1979 0.160 Uiso 0.462(9) 1 calc R U P E 2
C7B C 1.3507(16) -0.1116(15) 0.3353(10) 0.073(5) Uani 0.462(9) 1 d D U P E 2
H7B H 1.4054 -0.1017 0.3108 0.088 Uiso 0.462(9) 1 calc R U P E 2
C8B C 1.390(3) -0.179(2) 0.378(3) 0.085(11) Uani 0.462(9) 1 d D U P E 2
H8B1 H 1.4190 -0.2241 0.3583 0.127 Uiso 0.462(9) 1 calc R U P E 2
H8B2 H 1.4352 -0.1665 0.3980 0.127 Uiso 0.462(9) 1 calc R U P E 2
H8B3 H 1.3412 -0.1917 0.4055 0.127 Uiso 0.462(9) 1 calc R U P E 2
C9B C 1.291(2) -0.016(2) 0.3511(17) 0.109(8) Uani 0.462(9) 1 d . U P E 2
H9B1 H 1.2715 0.0182 0.3154 0.163 Uiso 0.462(9) 1 calc R U P E 2
H9B2 H 1.2368 -0.0203 0.3770 0.163 Uiso 0.462(9) 1 calc R U P E 2
H9B3 H 1.3308 0.0049 0.3695 0.163 Uiso 0.462(9) 1 calc R U P E 2
C4B C 1.251(2) -0.0367(18) 0.2228(13) 0.096(6) Uani 0.462(9) 1 d . U P E 2
H4B H 1.2336 0.0001 0.2515 0.116 Uiso 0.462(9) 1 calc R U P E 2
C6B C 1.172(2) -0.007(2) 0.1984(18) 0.122(11) Uani 0.462(9) 1 d . U P E 2
H6B1 H 1.1265 -0.0335 0.2189 0.182 Uiso 0.462(9) 1 calc R U P E 2
H6B2 H 1.1510 0.0490 0.2003 0.182 Uiso 0.462(9) 1 calc R U P E 2
H6B3 H 1.1801 -0.0153 0.1582 0.182 Uiso 0.462(9) 1 calc R U P E 2
C5B C 1.324(2) -0.0041(18) 0.1975(13) 0.098(8) Uani 0.462(9) 1 d . U P E 2
H5B1 H 1.3788 -0.0297 0.2184 0.147 Uiso 0.462(9) 1 calc R U P E 2
H5B2 H 1.3365 -0.0122 0.1573 0.147 Uiso 0.462(9) 1 calc R U P E 2
H5B3 H 1.3074 0.0520 0.1994 0.147 Uiso 0.462(9) 1 calc R U P E 2
Si5 Si 0.7844(6) -0.2392(5) 0.3401(4) 0.0575(17) Uani 0.656(11) 1 d D U P F 1
C88 C 0.7324(15) -0.3043(11) 0.3086(8) 0.096(5) Uani 0.656(11) 1 d D U P F 1
H88 H 0.7834 -0.3412 0.2895 0.116 Uiso 0.656(11) 1 calc R U P F 1
C89 C 0.678(2) -0.246(2) 0.2599(14) 0.146(10) Uani 0.656(11) 1 d D U P F 1
H89A H 0.7186 -0.2194 0.2342 0.219 Uiso 0.656(11) 1 calc R U P F 1
H89B H 0.6507 -0.2743 0.2380 0.219 Uiso 0.656(11) 1 calc R U P F 1
H89C H 0.6289 -0.2066 0.2770 0.219 Uiso 0.656(11) 1 calc R U P F 1
C90 C 0.6852(18) -0.3551(13) 0.3564(10) 0.118(7) Uani 0.656(11) 1 d D U P F 1
H90A H 0.7303 -0.3879 0.3828 0.178 Uiso 0.656(11) 1 calc R U P F 1
H90B H 0.6369 -0.3208 0.3777 0.178 Uiso 0.656(11) 1 calc R U P F 1
H90C H 0.6587 -0.3885 0.3387 0.178 Uiso 0.656(11) 1 calc R U P F 1
C94 C 0.8475(11) -0.2982(9) 0.4037(7) 0.076(4) Uani 0.656(11) 1 d D U P F 1
H94 H 0.8000 -0.3172 0.4304 0.091 Uiso 0.656(11) 1 calc R U P F 1
C95 C 0.8809(15) -0.2476(14) 0.4368(10) 0.103(6) Uani 0.656(11) 1 d D U P F 1
H95A H 0.8315 -0.2013 0.4429 0.155 Uiso 0.656(11) 1 calc R U P F 1
H95B H 0.9000 -0.2776 0.4741 0.155 Uiso 0.656(11) 1 calc R U P F 1
H95C H 0.9327 -0.2312 0.4150 0.155 Uiso 0.656(11) 1 calc R U P F 1
C96 C 0.9178(15) -0.3722(12) 0.3914(10) 0.112(7) Uani 0.656(11) 1 d D U P F 1
H96A H 0.8907 -0.4012 0.3699 0.169 Uiso 0.656(11) 1 calc R U P F 1
H96B H 0.9703 -0.3585 0.3686 0.169 Uiso 0.656(11) 1 calc R U P F 1
H96C H 0.9377 -0.4048 0.4277 0.169 Uiso 0.656(11) 1 calc R U P F 1
C91 C 0.8492(13) -0.1865(10) 0.2823(7) 0.086(4) Uani 0.656(11) 1 d D U P F 1
H91 H 0.8037 -0.1619 0.2529 0.103 Uiso 0.656(11) 1 calc R U P F 1
C92 C 0.9225(18) -0.2390(18) 0.2511(12) 0.128(8) Uani 0.656(11) 1 d D U P F 1
H92A H 0.8999 -0.2817 0.2427 0.192 Uiso 0.656(11) 1 calc R U P F 1
H92B H 0.9414 -0.2095 0.2151 0.192 Uiso 0.656(11) 1 calc R U P F 1
H92C H 0.9747 -0.2607 0.2749 0.192 Uiso 0.656(11) 1 calc R U P F 1
C93 C 0.873(2) -0.1184(13) 0.2983(10) 0.083(6) Uani 0.656(11) 1 d D U P F 1
H93A H 0.8201 -0.0875 0.3187 0.125 Uiso 0.656(11) 1 calc R U P F 1
H93B H 0.9240 -0.1370 0.3233 0.125 Uiso 0.656(11) 1 calc R U P F 1
H93C H 0.8907 -0.0858 0.2635 0.125 Uiso 0.656(11) 1 calc R U P F 1
Si5A Si 0.8053(15) -0.2354(15) 0.3410(11) 0.086(5) Uani 0.344(11) 1 d D U P F 2
C88A C 0.7523(19) -0.258(2) 0.2802(16) 0.094(6) Uani 0.344(11) 1 d D U P F 2
H88A H 0.7689 -0.2230 0.2451 0.113 Uiso 0.344(11) 1 calc R U P F 2
C89A C 0.652(2) -0.260(3) 0.274(2) 0.080(9) Uani 0.344(11) 1 d D U P F 2
H89D H 0.6098 -0.2100 0.2810 0.120 Uiso 0.344(11) 1 calc R U P F 2
H89E H 0.6459 -0.2686 0.2350 0.120 Uiso 0.344(11) 1 calc R U P F 2
H89F H 0.6364 -0.3025 0.3019 0.120 Uiso 0.344(11) 1 calc R U P F 2
C90A C 0.789(3) -0.343(2) 0.266(2) 0.119(11) Uani 0.344(11) 1 d D U P F 2
H90D H 0.8557 -0.3590 0.2669 0.178 Uiso 0.344(11) 1 calc R U P F 2
H90E H 0.7627 -0.3789 0.2947 0.178 Uiso 0.344(11) 1 calc R U P F 2
H90F H 0.7722 -0.3450 0.2278 0.178 Uiso 0.344(11) 1 calc R U P F 2
C94A C 0.839(3) -0.3275(19) 0.3933(14) 0.104(7) Uani 0.344(11) 1 d D U P F 2
H94A H 0.7867 -0.3496 0.4099 0.125 Uiso 0.344(11) 1 calc R U P F 2
C95A C 0.888(3) -0.306(3) 0.4383(18) 0.114(10) Uani 0.344(11) 1 d D U P F 2
H95D H 0.8424 -0.2802 0.4662 0.172 Uiso 0.344(11) 1 calc R U P F 2
H95E H 0.9276 -0.3531 0.4581 0.172 Uiso 0.344(11) 1 calc R U P F 2
H95F H 0.9242 -0.2699 0.4195 0.172 Uiso 0.344(11) 1 calc R U P F 2
C96A C 0.895(3) -0.368(3) 0.3451(19) 0.118(8) Uani 0.344(11) 1 d D U P F 2
H96D H 0.8538 -0.3780 0.3200 0.176 Uiso 0.344(11) 1 calc R U P F 2
H96E H 0.9317 -0.3346 0.3227 0.176 Uiso 0.344(11) 1 calc R U P F 2
H96F H 0.9351 -0.4179 0.3614 0.176 Uiso 0.344(11) 1 calc R U P F 2
C91A C 0.9005(16) -0.1908(15) 0.3096(12) 0.068(5) Uani 0.344(11) 1 d D U P F 2
H91A H 0.9335 -0.1867 0.3426 0.082 Uiso 0.344(11) 1 calc R U P F 2
C92A C 0.966(3) -0.247(3) 0.2758(18) 0.097(10) Uani 0.344(11) 1 d D U P F 2
H92D H 0.9827 -0.2980 0.2997 0.146 Uiso 0.344(11) 1 calc R U P F 2
H92E H 0.9367 -0.2508 0.2420 0.146 Uiso 0.344(11) 1 calc R U P F 2
H92F H 1.0202 -0.2277 0.2634 0.146 Uiso 0.344(11) 1 calc R U P F 2
C93A C 0.869(4) -0.1102(19) 0.278(2) 0.084(10) Uani 0.344(11) 1 d D U P F 2
H93D H 0.8269 -0.0773 0.3032 0.125 Uiso 0.344(11) 1 calc R U P F 2
H93E H 0.9221 -0.0886 0.2656 0.125 Uiso 0.344(11) 1 calc R U P F 2
H93F H 0.8386 -0.1117 0.2442 0.125 Uiso 0.344(11) 1 calc R U P F 2


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
W1 C5 1.995(9) . ?
W1 C3 2.037(10) . ?
W1 C2 2.040(9) . ?
W1 C1 2.058(9) . ?
W1 C4 2.059(11) . ?
W1 N1 2.255(7) . ?
W2 C61 1.999(10) . ?
W2 C59 2.022(13) . ?
W2 C60 2.045(11) . ?
W2 C57 2.051(12) . ?
W2 C58 2.066(12) . ?
W2 N2 2.278(7) . ?
Si3 O11 1.643(7) . ?
Si3 C54 1.876(10) . ?
Si3 C51 1.889(10) . ?
Si3 C48 1.923(12) . ?
Si4 O18 1.644(8) . ?
Si4 C77 1.859(14) . ?
Si4 C83 1.861(17) . ?
Si4 C80 1.916(17) . ?
O1 C1 1.150(11) . ?
O2 C2 1.132(11) . ?
O3 C3 1.179(13) . ?
O4 C4 1.129(12) . ?
O5 C5 1.135(11) . ?
O6 C19 1.264(14) . ?
O6 C14 1.389(11) . ?
O8 C17 1.362(10) . ?
O8 C30 1.447(10) . ?
O9 C31 1.408(12) . ?
O9 Si2 1.586(11) . ?
O9 Si2A 1.85(2) . ?
O10 C44 1.368(10) . ?
O10 C46 1.423(9) . ?
O11 C47 1.413(11) . ?
O12 C57 1.114(13) . ?
O13 C58 1.107(13) . ?
O14 C59 1.158(15) . ?
O15 C60 1.122(13) . ?
O16 C61 1.139(12) . ?
O17 C70 1.373(12) . ?
O17 C75 1.393(12) . ?
O18 C76 1.415(13) . ?
O19 C73 1.371(10) . ?
O19 C86 1.441(10) . ?
O20 C87 1.409(11) . ?
O20 Si5 1.620(12) . ?
O20 Si5A 1.73(3) . ?
O21 C100 1.376(11) . ?
O21 C102 1.431(12) . ?
N1 C10 1.353(13) . ?
N1 C6 1.356(13) . ?
N2 C66 1.336(12) . ?
N2 C62 1.345(11) . ?
C6 C7 1.346(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(13) . ?
C8 C11 1.504(12) . ?
C9 C10 1.372(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.295(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.462(11) . ?
C12 H12 0.9500 . ?
C13 C18 1.398(12) . ?
C13 C14 1.407(12) . ?
C14 C15 1.380(12) . ?
C15 C16 1.389(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.423(11) . ?
C16 C41 1.462(10) . ?
C17 C18 1.400(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.498(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O7 1.354(18) . ?
C20 O7A 1.57(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C31 1.490(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C41 C42 1.347(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.466(10) . ?
C42 H42 0.9500 . ?
C43 C45 1.367(12) . ?
C43 C44 1.429(11) 2 ?
C44 C45 1.407(10) . ?
C44 C43 1.429(11) 2 ?
C45 H45 0.9500 . ?
C46 C47 1.509(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.39(2) . ?
C48 C49 1.525(19) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.468(14) . ?
C51 C52 1.517(15) . ?
C51 H51 1.0000 . ?
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 C55 1.491(17) . ?
C54 C56 1.496(18) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C62 C63 1.366(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.423(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(12) . ?
C64 C67 1.477(10) . ?
C65 C66 1.391(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.323(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.452(10) . ?
C68 H68 0.9500 . ?
C69 C74 1.396(12) . ?
C69 C70 1.427(12) . ?
C70 C71 1.365(12) . ?
C71 C72 1.379(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.438(11) . ?
C72 C97 1.472(10) . ?
C73 C74 1.382(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.489(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C79 1.564(19) . ?
C77 C78 1.60(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 1.49(2) . ?
C80 C82 1.60(2) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.53(2) . ?
C83 C84 1.66(2) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.489(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C97 C98 1.364(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.484(10) . ?
C98 H98 0.9500 . ?
C99 C101 1.382(13) . ?
C99 C100 1.401(12) 2_756 ?
C100 C99 1.400(12) 2_756 ?
C100 C101 1.409(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.525(17) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 O22 1.419(17) . ?
C103 O22A 1.467(17) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C24 C26 1.48(2) . ?
C24 C25 1.48(2) . ?
C24 Si1 1.909(16) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Si1 O7 1.650(19) . ?
Si1 C21 1.895(15) . ?
Si1 C27 1.929(16) . ?
C27 C29 1.59(2) . ?
C27 C28 1.60(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 C23 1.54(2) . ?
C21 C22 1.54(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A C23A 1.54(2) . ?
C21A C22A 1.55(2) . ?
C21A Si1A 1.916(18) . ?
C21A H21A 1.0000 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C27A C29A 1.61(2) . ?
C27A C28A 1.61(2) . ?
C27A Si1A 1.938(18) . ?
C27A H27A 1.0000 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
O7A Si1A 1.65(3) . ?
Si1A C24A 1.935(18) . ?
C24A C26A 1.47(2) . ?
C24A C25A 1.48(2) . ?
C24A H24A 1.0000 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
Si2 C38 1.883(12) . ?
Si2 C35 1.898(11) . ?
Si2 C32 1.902(11) . ?
C38 C39 1.528(17) . ?
C38 C40 1.571(18) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 C37 1.553(15) . ?
C35 C36 1.565(15) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 C34 1.535(15) . ?
C32 C33 1.552(15) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32A C34A 1.548(19) . ?
C32A C33A 1.548(19) . ?
C32A Si2A 1.886(16) . ?
C32A H32A 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C36A 1.553(19) . ?
C35A C37A 1.559(19) . ?
C35A Si2A 1.882(16) . ?
C35A H35A 1.0000 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C39A C38A 1.54(2) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A C38A 1.56(2) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C38A Si2A 1.877(16) . ?
C38A H38A 1.0000 . ?
Si6 O22 1.646(12) . ?
Si6 C110 1.85(2) . ?
Si6 C104 1.889(16) . ?
Si6 C107 1.903(13) . ?
C110 C111 1.30(4) . ?
C110 C112 1.66(3) . ?
C110 H110 1.0000 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C107 C109 1.41(2) . ?
C107 C108 1.47(2) . ?
C107 H107 1.0000 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C104 C105 1.51(2) . ?
C104 C106 1.54(2) . ?
C104 H104 1.0000 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
Si6A O22A 1.695(13) . ?
Si6A C4B 1.90(3) . ?
Si6A C7B 1.916(16) . ?
Si6A C10B 2.21(5) . ?
C10B C11B 1.20(6) . ?
C10B C12B 1.60(6) . ?
C10B H10Q 1.0000 . ?
C11B H11G 0.9800 . ?
C11B H11H 0.9800 . ?
C11B H11I 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C7B C8B 1.47(2) . ?
C7B C9B 1.79(4) . ?
C7B H7B 1.0000 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C4B C6B 1.33(4) . ?
C4B C5B 1.42(4) . ?
C4B H4B 1.0000 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
Si5 C91 1.869(13) . ?
Si5 C88 1.871(14) . ?
Si5 C94 1.880(13) . ?
C88 C90 1.56(2) . ?
C88 C89 1.57(2) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 C95 1.517(17) . ?
C94 C96 1.517(16) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C91 C92 1.476(18) . ?
C91 C93 1.488(19) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
Si5A C91A 1.868(16) . ?
Si5A C94A 1.870(17) . ?
Si5A C88A 1.884(17) . ?
Si5A C96A 2.40(5) . ?
C88A C90A 1.57(2) . ?
C88A C89A 1.57(2) . ?
C88A H88A 1.0000 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C94A C96A 1.520(19) . ?
C94A C95A 1.525(19) . ?
C94A H94A 1.0000 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C91A C92A 1.48(2) . ?
C91A C93A 1.49(2) . ?
C91A H91A 1.0000 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 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
C5 W1 C3 91.6(5) . . ?
C5 W1 C2 88.3(4) . . ?
C3 W1 C2 90.9(5) . . ?
C5 W1 C1 89.3(4) . . ?
C3 W1 C1 179.0(4) . . ?
C2 W1 C1 88.9(4) . . ?
C5 W1 C4 87.8(4) . . ?
C3 W1 C4 89.1(5) . . ?
C2 W1 C4 176.1(4) . . ?
C1 W1 C4 91.1(4) . . ?
C5 W1 N1 178.9(4) . . ?
C3 W1 N1 89.4(4) . . ?
C2 W1 N1 92.0(4) . . ?
C1 W1 N1 89.7(3) . . ?
C4 W1 N1 91.9(4) . . ?
C61 W2 C59 93.8(5) . . ?
C61 W2 C60 82.4(4) . . ?
C59 W2 C60 89.6(6) . . ?
C61 W2 C57 91.6(5) . . ?
C59 W2 C57 174.5(4) . . ?
C60 W2 C57 91.3(6) . . ?
C61 W2 C58 87.4(5) . . ?
C59 W2 C58 88.7(5) . . ?
C60 W2 C58 169.5(4) . . ?
C57 W2 C58 91.4(5) . . ?
C61 W2 N2 177.2(4) . . ?
C59 W2 N2 88.2(4) . . ?
C60 W2 N2 95.7(3) . . ?
C57 W2 N2 86.4(4) . . ?
C58 W2 N2 94.6(4) . . ?
O11 Si3 C54 103.4(4) . . ?
O11 Si3 C51 109.0(4) . . ?
C54 Si3 C51 115.2(5) . . ?
O11 Si3 C48 105.3(5) . . ?
C54 Si3 C48 113.2(6) . . ?
C51 Si3 C48 110.1(6) . . ?
O18 Si4 C77 100.5(5) . . ?
O18 Si4 C83 110.1(5) . . ?
C77 Si4 C83 111.5(8) . . ?
O18 Si4 C80 110.3(7) . . ?
C77 Si4 C80 109.9(7) . . ?
C83 Si4 C80 113.7(7) . . ?
C19 O6 C14 121.6(9) . . ?
C17 O8 C30 116.5(6) . . ?
C31 O9 Si2 129.0(7) . . ?
C31 O9 Si2A 128.0(10) . . ?
C44 O10 C46 116.9(6) . . ?
C47 O11 Si3 124.8(6) . . ?
C70 O17 C75 116.8(8) . . ?
C76 O18 Si4 133.7(8) . . ?
C73 O19 C86 116.3(6) . . ?
C87 O20 Si5 125.1(7) . . ?
C87 O20 Si5A 131.4(10) . . ?
C100 O21 C102 119.3(7) . . ?
C10 N1 C6 115.1(8) . . ?
C10 N1 W1 123.7(6) . . ?
C6 N1 W1 121.2(6) . . ?
C66 N2 C62 116.3(7) . . ?
C66 N2 W2 123.3(6) . . ?
C62 N2 W2 120.3(6) . . ?
O1 C1 W1 177.2(8) . . ?
O2 C2 W1 175.7(9) . . ?
O3 C3 W1 176.8(13) . . ?
O4 C4 W1 175.1(11) . . ?
O5 C5 W1 177.6(10) . . ?
C7 C6 N1 124.3(10) . . ?
C7 C6 H6 117.9 . . ?
N1 C6 H6 117.9 . . ?
C6 C7 C8 120.2(10) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 117.2(8) . . ?
C7 C8 C11 122.9(9) . . ?
C9 C8 C11 119.8(9) . . ?
C10 C9 C8 118.0(9) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N1 C10 C9 125.1(9) . . ?
N1 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
C12 C11 C8 122.0(9) . . ?
C12 C11 H11 119.0 . . ?
C8 C11 H11 119.0 . . ?
C11 C12 C13 124.2(9) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C18 C13 C14 117.6(7) . . ?
C18 C13 C12 121.6(8) . . ?
C14 C13 C12 120.8(8) . . ?
C15 C14 O6 125.2(9) . . ?
C15 C14 C13 121.5(8) . . ?
O6 C14 C13 113.2(8) . . ?
C14 C15 C16 121.4(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 118.3(7) . . ?
C15 C16 C41 121.6(7) . . ?
C17 C16 C41 120.2(7) . . ?
O8 C17 C18 124.9(7) . . ?
O8 C17 C16 115.3(6) . . ?
C18 C17 C16 119.8(7) . . ?
C13 C18 C17 121.5(7) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O6 C19 C20 114.0(12) . . ?
O6 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
O6 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
O7 C20 C19 110.1(12) . . ?
C19 C20 O7A 117.2(14) . . ?
O7 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
O7 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O8 C30 C31 109.2(7) . . ?
O8 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
O8 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
O9 C31 C30 109.4(8) . . ?
O9 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
O9 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C42 C41 C16 125.1(7) . . ?
C42 C41 H41 117.5 . . ?
C16 C41 H41 117.5 . . ?
C41 C42 C43 125.6(7) . . ?
C41 C42 H42 117.2 . . ?
C43 C42 H42 117.2 . . ?
C45 C43 C44 119.1(7) . 2 ?
C45 C43 C42 121.9(7) . . ?
C44 C43 C42 118.9(8) 2 . ?
O10 C44 C45 125.3(7) . . ?
O10 C44 C43 115.9(6) . 2 ?
C45 C44 C43 118.8(7) . 2 ?
C43 C45 C44 122.0(7) . . ?
C43 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
O10 C46 C47 107.3(7) . . ?
O10 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
O10 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O11 C47 C46 110.2(8) . . ?
O11 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
O11 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C50 C48 C49 118.0(13) . . ?
C50 C48 Si3 117.8(11) . . ?
C49 C48 Si3 111.1(9) . . ?
C50 C48 H48 102.2 . . ?
C49 C48 H48 102.2 . . ?
Si3 C48 H48 102.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 109.0(9) . . ?
C53 C51 Si3 113.4(7) . . ?
C52 C51 Si3 114.4(8) . . ?
C53 C51 H51 106.5 . . ?
C52 C51 H51 106.5 . . ?
Si3 C51 H51 106.5 . . ?
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 . . ?
C55 C54 C56 106.3(11) . . ?
C55 C54 Si3 115.6(9) . . ?
C56 C54 Si3 114.5(9) . . ?
C55 C54 H54 106.6 . . ?
C56 C54 H54 106.6 . . ?
Si3 C54 H54 106.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O12 C57 W2 177.3(12) . . ?
O13 C58 W2 176.8(12) . . ?
O14 C59 W2 178.8(11) . . ?
O15 C60 W2 173.5(10) . . ?
O16 C61 W2 176.6(10) . . ?
N2 C62 C63 123.6(9) . . ?
N2 C62 H62 118.2 . . ?
C63 C62 H62 118.2 . . ?
C62 C63 C64 120.1(9) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 115.9(7) . . ?
C65 C64 C67 121.6(8) . . ?
C63 C64 C67 122.5(8) . . ?
C64 C65 C66 119.9(8) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
N2 C66 C65 124.0(8) . . ?
N2 C66 H66 118.0 . . ?
C65 C66 H66 118.0 . . ?
C68 C67 C64 124.0(9) . . ?
C68 C67 H67 118.0 . . ?
C64 C67 H67 118.0 . . ?
C67 C68 C69 126.0(9) . . ?
C67 C68 H68 117.0 . . ?
C69 C68 H68 117.0 . . ?
C74 C69 C70 117.3(7) . . ?
C74 C69 C68 122.7(7) . . ?
C70 C69 C68 120.0(8) . . ?
C71 C70 O17 125.6(8) . . ?
C71 C70 C69 120.6(9) . . ?
O17 C70 C69 113.9(7) . . ?
C70 C71 C72 122.8(8) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C71 C72 C73 117.5(7) . . ?
C71 C72 C97 123.5(8) . . ?
C73 C72 C97 118.9(8) . . ?
O19 C73 C74 125.1(7) . . ?
O19 C73 C72 115.1(7) . . ?
C74 C73 C72 119.8(8) . . ?
C73 C74 C69 122.0(7) . . ?
C73 C74 H74 119.0 . . ?
C69 C74 H74 119.0 . . ?
O17 C75 C76 107.2(9) . . ?
O17 C75 H75A 110.3 . . ?
C76 C75 H75A 110.3 . . ?
O17 C75 H75B 110.3 . . ?
C76 C75 H75B 110.3 . . ?
H75A C75 H75B 108.5 . . ?
O18 C76 C75 107.6(10) . . ?
O18 C76 H76A 110.2 . . ?
C75 C76 H76A 110.2 . . ?
O18 C76 H76B 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C79 C77 C78 107.5(14) . . ?
C79 C77 Si4 112.9(11) . . ?
C78 C77 Si4 112.1(12) . . ?
C79 C77 H77 108.0 . . ?
C78 C77 H77 108.0 . . ?
Si4 C77 H77 108.0 . . ?
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 C82 116.1(15) . . ?
C81 C80 Si4 114.3(12) . . ?
C82 C80 Si4 107.1(12) . . ?
C81 C80 H80 106.2 . . ?
C82 C80 H80 106.2 . . ?
Si4 C80 H80 106.2 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C84 109.6(15) . . ?
C85 C83 Si4 113.5(12) . . ?
C84 C83 Si4 110.2(12) . . ?
C85 C83 H83 107.8 . . ?
C84 C83 H83 107.8 . . ?
Si4 C83 H83 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O19 C86 C87 108.1(7) . . ?
O19 C86 H86A 110.1 . . ?
C87 C86 H86A 110.1 . . ?
O19 C86 H86B 110.1 . . ?
C87 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
O20 C87 C86 109.9(8) . . ?
O20 C87 H87A 109.7 . . ?
C86 C87 H87A 109.7 . . ?
O20 C87 H87B 109.7 . . ?
C86 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
C98 C97 C72 122.1(9) . . ?
C98 C97 H97 119.0 . . ?
C72 C97 H97 119.0 . . ?
C97 C98 C99 124.4(9) . . ?
C97 C98 H98 117.8 . . ?
C99 C98 H98 117.8 . . ?
C101 C99 C100 118.4(7) . 2_756 ?
C101 C99 C98 123.2(8) . . ?
C100 C99 C98 118.4(8) 2_756 . ?
O21 C100 C99 115.8(7) . 2_756 ?
O21 C100 C101 123.7(8) . . ?
C99 C100 C101 120.5(9) 2_756 . ?
C99 C101 C100 121.1(8) . . ?
C99 C101 H101 119.4 . . ?
C100 C101 H101 119.4 . . ?
O21 C102 C103 106.8(8) . . ?
O21 C102 H10A 110.4 . . ?
C103 C102 H10A 110.4 . . ?
O21 C102 H10B 110.4 . . ?
C103 C102 H10B 110.4 . . ?
H10A C102 H10B 108.6 . . ?
O22 C103 C102 107.4(12) . . ?
O22A C103 C102 111.9(13) . . ?
O22 C103 H10C 110.2 . . ?
C102 C103 H10C 110.2 . . ?
O22 C103 H10D 110.2 . . ?
C102 C103 H10D 110.2 . . ?
H10C C103 H10D 108.5 . . ?
C26 C24 C25 116(2) . . ?
C26 C24 Si1 116.3(16) . . ?
C25 C24 Si1 108.9(18) . . ?
C26 C24 H24 104.8 . . ?
C25 C24 H24 104.8 . . ?
Si1 C24 H24 104.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 Si1 C21 103.4(10) . . ?
O7 Si1 C24 117.8(11) . . ?
C21 Si1 C24 122.3(14) . . ?
O7 Si1 C27 114.2(11) . . ?
C21 Si1 C27 107.2(11) . . ?
C24 Si1 C27 91.5(12) . . ?
C20 O7 Si1 125.4(12) . . ?
C29 C27 C28 111(2) . . ?
C29 C27 Si1 110.0(16) . . ?
C28 C27 Si1 108.0(14) . . ?
C29 C27 H27 109.3 . . ?
C28 C27 H27 109.2 . . ?
Si1 C27 H27 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C21 C22 106(2) . . ?
C23 C21 Si1 114.9(15) . . ?
C22 C21 Si1 114.3(18) . . ?
C23 C21 H21 107.0 . . ?
C22 C21 H21 107.0 . . ?
Si1 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23A C21A C22A 106(3) . . ?
C23A C21A Si1A 104(3) . . ?
C22A C21A Si1A 109(3) . . ?
C23A C21A H21A 112.6 . . ?
C22A C21A H21A 112.6 . . ?
Si1A C21A H21A 112.6 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C29A C27A C28A 107(3) . . ?
C29A C27A Si1A 120(3) . . ?
C28A C27A Si1A 120(3) . . ?
C29A C27A H27A 102.1 . . ?
C28A C27A H27A 102.1 . . ?
Si1A C27A H27A 102.1 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C20 O7A Si1A 126(2) . . ?
O7A Si1A C21A 105.8(19) . . ?
O7A Si1A C24A 105.0(17) . . ?
C21A Si1A C24A 116(2) . . ?
O7A Si1A C27A 110.0(19) . . ?
C21A Si1A C27A 87.2(19) . . ?
C24A Si1A C27A 130(2) . . ?
C26A C24A C25A 119(3) . . ?
C26A C24A Si1A 114(3) . . ?
C25A C24A Si1A 109(2) . . ?
C26A C24A H24A 104.1 . . ?
C25A C24A H24A 104.1 . . ?
Si1A C24A H24A 104.1 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O9 Si2 C38 102.3(7) . . ?
O9 Si2 C35 101.6(6) . . ?
C38 Si2 C35 117.3(9) . . ?
O9 Si2 C32 109.8(6) . . ?
C38 Si2 C32 114.0(8) . . ?
C35 Si2 C32 110.5(8) . . ?
C39 C38 C40 103.8(19) . . ?
C39 C38 Si2 116.2(13) . . ?
C40 C38 Si2 109.9(16) . . ?
C39 C38 H38 108.9 . . ?
C40 C38 H38 108.9 . . ?
Si2 C38 H38 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C35 C36 113.7(14) . . ?
C37 C35 Si2 117.6(11) . . ?
C36 C35 Si2 110.3(10) . . ?
C37 C35 H35 104.6 . . ?
C36 C35 H35 104.6 . . ?
Si2 C35 H35 104.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C32 C33 112.9(14) . . ?
C34 C32 Si2 115.4(10) . . ?
C33 C32 Si2 111.5(10) . . ?
C34 C32 H32 105.3 . . ?
C33 C32 H32 105.3 . . ?
Si2 C32 H32 105.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34A C32A C33A 130(4) . . ?
C34A C32A Si2A 101(2) . . ?
C33A C32A Si2A 124(3) . . ?
C34A C32A H32A 97.7 . . ?
C33A C32A H32A 97.7 . . ?
Si2A C32A H32A 97.7 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36A C35A C37A 109(3) . . ?
C36A C35A Si2A 106(3) . . ?
C37A C35A Si2A 90(3) . . ?
C36A C35A H35A 116.3 . . ?
C37A C35A H35A 116.3 . . ?
Si2A C35A H35A 116.3 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.4 . . ?
C35A C37A H37E 109.4 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C38A C40A 96(3) . . ?
C39A C38A Si2A 108(2) . . ?
C40A C38A Si2A 107(3) . . ?
C39A C38A H38A 114.8 . . ?
C40A C38A H38A 114.8 . . ?
Si2A C38A H38A 114.8 . . ?
O9 Si2A C38A 114.6(16) . . ?
O9 Si2A C35A 97.2(14) . . ?
C38A Si2A C35A 96.9(17) . . ?
O9 Si2A C32A 113.0(14) . . ?
C38A Si2A C32A 114.1(19) . . ?
C35A Si2A C32A 119(2) . . ?
O22 Si6 C110 103.6(9) . . ?
O22 Si6 C104 100.0(8) . . ?
C110 Si6 C104 109.2(8) . . ?
O22 Si6 C107 117.1(7) . . ?
C110 Si6 C107 114.5(8) . . ?
C104 Si6 C107 111.3(7) . . ?
C103 O22 Si6 118.8(9) . . ?
C111 C110 C112 104(2) . . ?
C111 C110 Si6 119(3) . . ?
C112 C110 Si6 110.6(13) . . ?
C111 C110 H110 107.5 . . ?
C112 C110 H110 107.5 . . ?
Si6 C110 H110 107.5 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C107 C108 112.2(17) . . ?
C109 C107 Si6 117.0(11) . . ?
C108 C107 Si6 113.8(18) . . ?
C109 C107 H107 104.0 . . ?
C108 C107 H107 104.0 . . ?
Si6 C107 H107 104.0 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
H10H C109 H10J 109.5 . . ?
H10I C109 H10J 109.5 . . ?
C105 C104 C106 111.0(15) . . ?
C105 C104 Si6 111.6(12) . . ?
C106 C104 Si6 112.4(12) . . ?
C105 C104 H104 107.2 . . ?
C106 C104 H104 107.2 . . ?
Si6 C104 H104 107.2 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C104 C106 H10P 109.5 . . ?
H10N C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
O22A Si6A C4B 114.7(12) . . ?
O22A Si6A C7B 108.0(11) . . ?
C4B Si6A C7B 110.0(13) . . ?
O22A Si6A C10B 100.8(16) . . ?
C4B Si6A C10B 116.1(18) . . ?
C7B Si6A C10B 106.4(17) . . ?
C103 O22A Si6A 146.9(14) . . ?
C11B C10B C12B 126(5) . . ?
C11B C10B Si6A 113(4) . . ?
C12B C10B Si6A 97(2) . . ?
C11B C10B H10Q 106.3 . . ?
C12B C10B H10Q 106.3 . . ?
Si6A C10B H10Q 106.3 . . ?
C10B C11B H11G 109.5 . . ?
C10B C11B H11H 109.5 . . ?
H11G C11B H11H 109.5 . . ?
C10B C11B H11I 109.5 . . ?
H11G C11B H11I 109.5 . . ?
H11H C11B H11I 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C8B C7B C9B 125(3) . . ?
C8B C7B Si6A 118(3) . . ?
C9B C7B Si6A 100.9(16) . . ?
C8B C7B H7B 103.2 . . ?
C9B C7B H7B 103.2 . . ?
Si6A C7B H7B 103.2 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C6B C4B C5B 116(3) . . ?
C6B C4B Si6A 124(3) . . ?
C5B C4B Si6A 119(2) . . ?
C6B C4B H4B 92.3 . . ?
C5B C4B H4B 92.3 . . ?
Si6A C4B H4B 92.3 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O20 Si5 C91 100.2(7) . . ?
O20 Si5 C88 115.1(9) . . ?
C91 Si5 C88 109.9(10) . . ?
O20 Si5 C94 105.6(7) . . ?
C91 Si5 C94 117.4(10) . . ?
C88 Si5 C94 108.5(9) . . ?
C90 C88 C89 121(2) . . ?
C90 C88 Si5 111.3(13) . . ?
C89 C88 Si5 102.0(16) . . ?
C90 C88 H88 107.1 . . ?
C89 C88 H88 107.1 . . ?
Si5 C88 H88 107.1 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C94 C96 114.9(16) . . ?
C95 C94 Si5 112.1(12) . . ?
C96 C94 Si5 114.8(13) . . ?
C95 C94 H94 104.5 . . ?
C96 C94 H94 104.5 . . ?
Si5 C94 H94 104.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C91 C93 116(2) . . ?
C92 C91 Si5 113.7(17) . . ?
C93 C91 Si5 115.0(14) . . ?
C92 C91 H91 103.3 . . ?
C93 C91 H91 103.3 . . ?
Si5 C91 H91 103.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O20 Si5A C91A 111.1(15) . . ?
O20 Si5A C94A 115.1(17) . . ?
C91A Si5A C94A 115(2) . . ?
O20 Si5A C88A 97.8(15) . . ?
C91A Si5A C88A 108.0(18) . . ?
C94A Si5A C88A 108(2) . . ?
O20 Si5A C96A 151.3(17) . . ?
C91A Si5A C96A 95.2(17) . . ?
C94A Si5A C96A 39.3(11) . . ?
C88A Si5A C96A 84.1(18) . . ?
C90A C88A C89A 91(3) . . ?
C90A C88A Si5A 116(3) . . ?
C89A C88A Si5A 131(3) . . ?
C90A C88A H88A 105.7 . . ?
C89A C88A H88A 105.7 . . ?
Si5A C88A H88A 105.7 . . ?
C88A C89A H89D 109.5 . . ?
C88A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C88A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C88A C90A H90D 109.5 . . ?
C88A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C88A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C96A C94A C95A 120(3) . . ?
C96A C94A Si5A 89(3) . . ?
C95A C94A Si5A 105(3) . . ?
C96A C94A H94A 113.4 . . ?
C95A C94A H94A 113.4 . . ?
Si5A C94A H94A 113.4 . . ?
C94A C95A H95D 109.5 . . ?
C94A C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C94A C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C94A C96A Si5A 51.2(16) . . ?
C94A C96A H96D 109.5 . . ?
Si5A C96A H96D 90.0 . . ?
C94A C96A H96E 109.5 . . ?
Si5A C96A H96E 72.8 . . ?
H96D C96A H96E 109.5 . . ?
C94A C96A H96F 109.4 . . ?
Si5A C96A H96F 157.4 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C92A C91A C93A 115(4) . . ?
C92A C91A Si5A 108(3) . . ?
C93A C91A Si5A 114(3) . . ?
C92A C91A H91A 106.7 . . ?
C93A C91A H91A 106.7 . . ?
Si5A C91A H91A 106.7 . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C91A C93A H93D 109.5 . . ?
C91A C93A H93E 109.5 . . ?
H93D C93A H93E 109.5 . . ?
C91A C93A H93F 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C54 Si3 O11 C47 -174.8(7) . . . . ?
C51 Si3 O11 C47 62.3(7) . . . . ?
C48 Si3 O11 C47 -55.8(8) . . . . ?
C77 Si4 O18 C76 159.4(13) . . . . ?
C83 Si4 O18 C76 41.7(15) . . . . ?
C80 Si4 O18 C76 -84.6(14) . . . . ?
C10 N1 C6 C7 1.1(18) . . . . ?
W1 N1 C6 C7 -177.1(11) . . . . ?
N1 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -3.0(18) . . . . ?
C6 C7 C8 C11 175.4(11) . . . . ?
C7 C8 C9 C10 2.8(16) . . . . ?
C11 C8 C9 C10 -175.7(10) . . . . ?
C6 N1 C10 C9 -1.3(17) . . . . ?
W1 N1 C10 C9 176.9(9) . . . . ?
C8 C9 C10 N1 -0.7(18) . . . . ?
C7 C8 C11 C12 -6.2(16) . . . . ?
C9 C8 C11 C12 172.2(10) . . . . ?
C8 C11 C12 C13 -177.0(9) . . . . ?
C11 C12 C13 C18 -18.9(15) . . . . ?
C11 C12 C13 C14 162.7(10) . . . . ?
C19 O6 C14 C15 -7(2) . . . . ?
C19 O6 C14 C13 176.7(12) . . . . ?
C18 C13 C14 C15 0.5(15) . . . . ?
C12 C13 C14 C15 178.9(10) . . . . ?
C18 C13 C14 O6 177.1(9) . . . . ?
C12 C13 C14 O6 -4.4(15) . . . . ?
O6 C14 C15 C16 -175.7(11) . . . . ?
C13 C14 C15 C16 0.5(17) . . . . ?
C14 C15 C16 C17 -1.0(15) . . . . ?
C14 C15 C16 C41 179.9(10) . . . . ?
C30 O8 C17 C18 -1.0(12) . . . . ?
C30 O8 C17 C16 178.8(8) . . . . ?
C15 C16 C17 O8 -179.3(8) . . . . ?
C41 C16 C17 O8 -0.3(12) . . . . ?
C15 C16 C17 C18 0.6(13) . . . . ?
C41 C16 C17 C18 179.6(8) . . . . ?
C14 C13 C18 C17 -1.0(13) . . . . ?
C12 C13 C18 C17 -179.4(8) . . . . ?
O8 C17 C18 C13 -179.7(8) . . . . ?
C16 C17 C18 C13 0.5(13) . . . . ?
C14 O6 C19 C20 179.8(11) . . . . ?
O6 C19 C20 O7 66.0(18) . . . . ?
O6 C19 C20 O7A 24(2) . . . . ?
C17 O8 C30 C31 -177.7(8) . . . . ?
Si2 O9 C31 C30 -166.7(7) . . . . ?
Si2A O9 C31 C30 -160.1(10) . . . . ?
O8 C30 C31 O9 76.0(10) . . . . ?
C15 C16 C41 C42 -28.0(14) . . . . ?
C17 C16 C41 C42 153.0(9) . . . . ?
C16 C41 C42 C43 174.9(8) . . . . ?
C41 C42 C43 C45 -28.9(13) . . . . ?
C41 C42 C43 C44 148.1(8) . . . 2 ?
C46 O10 C44 C45 3.1(11) . . . . ?
C46 O10 C44 C43 -178.6(7) . . . 2 ?
C44 C43 C45 C44 1.8(13) 2 . . . ?
C42 C43 C45 C44 178.7(7) . . . . ?
O10 C44 C45 C43 176.5(7) . . . . ?
C43 C44 C45 C43 -1.8(13) 2 . . . ?
C44 O10 C46 C47 174.2(7) . . . . ?
Si3 O11 C47 C46 -166.4(6) . . . . ?
O10 C46 C47 O11 68.2(9) . . . . ?
O11 Si3 C51 C53 38.7(9) . . . . ?
C54 Si3 C51 C53 -76.9(9) . . . . ?
C48 Si3 C51 C53 153.7(9) . . . . ?
O11 Si3 C51 C52 164.5(8) . . . . ?
C54 Si3 C51 C52 48.9(10) . . . . ?
C48 Si3 C51 C52 -80.5(10) . . . . ?
O11 Si3 C54 C55 178.8(8) . . . . ?
C51 Si3 C54 C55 -62.4(10) . . . . ?
C48 Si3 C54 C55 65.5(10) . . . . ?
O11 Si3 C54 C56 -57.1(11) . . . . ?
C51 Si3 C54 C56 61.6(12) . . . . ?
C48 Si3 C54 C56 -170.5(11) . . . . ?
C66 N2 C62 C63 -3.0(15) . . . . ?
W2 N2 C62 C63 174.4(8) . . . . ?
N2 C62 C63 C64 -0.2(16) . . . . ?
C62 C63 C64 C65 2.9(14) . . . . ?
C62 C63 C64 C67 -178.1(9) . . . . ?
C63 C64 C65 C66 -2.3(13) . . . . ?
C67 C64 C65 C66 178.6(9) . . . . ?
C62 N2 C66 C65 3.6(15) . . . . ?
W2 N2 C66 C65 -173.7(7) . . . . ?
C64 C65 C66 N2 -0.9(16) . . . . ?
C65 C64 C67 C68 -167.4(9) . . . . ?
C63 C64 C67 C68 13.6(14) . . . . ?
C64 C67 C68 C69 179.0(8) . . . . ?
C67 C68 C69 C74 22.5(15) . . . . ?
C67 C68 C69 C70 -158.2(10) . . . . ?
C75 O17 C70 C71 23.6(15) . . . . ?
C75 O17 C70 C69 -157.2(9) . . . . ?
C74 C69 C70 C71 1.4(14) . . . . ?
C68 C69 C70 C71 -177.8(9) . . . . ?
C74 C69 C70 O17 -177.9(8) . . . . ?
C68 C69 C70 O17 2.8(13) . . . . ?
O17 C70 C71 C72 177.9(9) . . . . ?
C69 C70 C71 C72 -1.3(15) . . . . ?
C70 C71 C72 C73 0.3(14) . . . . ?
C70 C71 C72 C97 176.7(9) . . . . ?
C86 O19 C73 C74 3.5(12) . . . . ?
C86 O19 C73 C72 -175.0(8) . . . . ?
C71 C72 C73 O19 179.1(8) . . . . ?
C97 C72 C73 O19 2.5(12) . . . . ?
C71 C72 C73 C74 0.5(13) . . . . ?
C97 C72 C73 C74 -176.1(8) . . . . ?
O19 C73 C74 C69 -178.7(8) . . . . ?
C72 C73 C74 C69 -0.3(13) . . . . ?
C70 C69 C74 C73 -0.6(13) . . . . ?
C68 C69 C74 C73 178.6(8) . . . . ?
C70 O17 C75 C76 168.1(9) . . . . ?
Si4 O18 C76 C75 171.2(9) . . . . ?
O17 C75 C76 O18 -68.7(13) . . . . ?
O18 Si4 C77 C79 -176.3(14) . . . . ?
C83 Si4 C77 C79 -59.6(15) . . . . ?
C80 Si4 C77 C79 67.4(16) . . . . ?
O18 Si4 C77 C78 62.0(11) . . . . ?
C83 Si4 C77 C78 178.7(10) . . . . ?
C80 Si4 C77 C78 -54.3(12) . . . . ?
O18 Si4 C83 C85 51.3(14) . . . . ?
C77 Si4 C83 C85 -59.4(13) . . . . ?
C80 Si4 C83 C85 175.6(13) . . . . ?
O18 Si4 C83 C84 -72.1(10) . . . . ?
C77 Si4 C83 C84 177.2(9) . . . . ?
C80 Si4 C83 C84 52.3(11) . . . . ?
C73 O19 C86 C87 177.2(7) . . . . ?
Si5 O20 C87 C86 -174.2(8) . . . . ?
Si5A O20 C87 C86 173.8(12) . . . . ?
O19 C86 C87 O20 -68.5(11) . . . . ?
C71 C72 C97 C98 14.7(14) . . . . ?
C73 C72 C97 C98 -168.9(8) . . . . ?
C72 C97 C98 C99 -172.9(8) . . . . ?
C97 C98 C99 C101 14.7(13) . . . . ?
C97 C98 C99 C100 -164.8(8) . . . 2_756 ?
C102 O21 C100 C99 164.8(9) . . . 2_756 ?
C102 O21 C100 C101 -15.9(13) . . . . ?
C100 C99 C101 C100 -2.7(14) 2_756 . . . ?
C98 C99 C101 C100 177.9(8) . . . . ?
O21 C100 C101 C99 -176.6(8) . . . . ?
C99 C100 C101 C99 2.7(14) 2_756 . . . ?
C100 O21 C102 C103 178.5(9) . . . . ?
O21 C102 C103 O22 -89.8(12) . . . . ?
O21 C102 C103 O22A -70.4(14) . . . . ?
C19 C20 O7 Si1 -168.2(13) . . . . ?
C21 Si1 O7 C20 -160.0(18) . . . . ?
C24 Si1 O7 C20 62(2) . . . . ?
C27 Si1 O7 C20 -44(2) . . . . ?
O7 Si1 C21 C23 172(2) . . . . ?
C24 Si1 C21 C23 -52(3) . . . . ?
C27 Si1 C21 C23 51(3) . . . . ?
O7 Si1 C21 C22 -65(2) . . . . ?
C24 Si1 C21 C22 71(2) . . . . ?
C27 Si1 C21 C22 174(2) . . . . ?
C19 C20 O7A Si1A 140(2) . . . . ?
C20 O7A Si1A C21A -78(3) . . . . ?
C20 O7A Si1A C24A 159(3) . . . . ?
C20 O7A Si1A C27A 15(3) . . . . ?
C31 O9 Si2 C38 53.3(11) . . . . ?
C31 O9 Si2 C35 174.9(9) . . . . ?
C31 O9 Si2 C32 -68.1(10) . . . . ?
O9 Si2 C38 C39 -171.4(15) . . . . ?
C35 Si2 C38 C39 78.5(18) . . . . ?
C32 Si2 C38 C39 -52.9(19) . . . . ?
O9 Si2 C38 C40 71(2) . . . . ?
C35 Si2 C38 C40 -39(2) . . . . ?
C32 Si2 C38 C40 -170.4(18) . . . . ?
O9 Si2 C35 C37 -167.7(15) . . . . ?
C38 Si2 C35 C37 -57.2(17) . . . . ?
C32 Si2 C35 C37 75.7(16) . . . . ?
O9 Si2 C35 C36 59.7(12) . . . . ?
C38 Si2 C35 C36 170.2(11) . . . . ?
C32 Si2 C35 C36 -56.9(13) . . . . ?
C31 O9 Si2A C38A 61.9(19) . . . . ?
C31 O9 Si2A C35A 162.9(15) . . . . ?
C31 O9 Si2A C32A -71(2) . . . . ?
C39A C38A Si2A O9 -84(2) . . . . ?
C40A C38A Si2A O9 18(3) . . . . ?
C39A C38A Si2A C35A 175(2) . . . . ?
C40A C38A Si2A C35A -83(3) . . . . ?
C39A C38A Si2A C32A 48(3) . . . . ?
C40A C38A Si2A C32A 150(3) . . . . ?
C36A C35A Si2A O9 67(3) . . . . ?
C37A C35A Si2A O9 176(3) . . . . ?
C36A C35A Si2A C38A -177(2) . . . . ?
C37A C35A Si2A C38A -68(3) . . . . ?
C36A C35A Si2A C32A -54(3) . . . . ?
C37A C35A Si2A C32A 55(3) . . . . ?
C34A C32A Si2A O9 -168(3) . . . . ?
C33A C32A Si2A O9 36(5) . . . . ?
C34A C32A Si2A C38A 59(4) . . . . ?
C33A C32A Si2A C38A -97(5) . . . . ?
C34A C32A Si2A C35A -55(4) . . . . ?
C33A C32A Si2A C35A 150(4) . . . . ?
C102 C103 O22 Si6 99.5(13) . . . . ?
C110 Si6 O22 C103 119.8(14) . . . . ?
C104 Si6 O22 C103 -127.5(14) . . . . ?
C107 Si6 O22 C103 -7.2(18) . . . . ?
O22 Si6 C110 C111 -60(3) . . . . ?
C104 Si6 C110 C111 -166(3) . . . . ?
C107 Si6 C110 C111 69(3) . . . . ?
O22 Si6 C110 C112 179.4(12) . . . . ?
C104 Si6 C110 C112 73.6(14) . . . . ?
C107 Si6 C110 C112 -52.0(15) . . . . ?
O22 Si6 C104 C105 -60.6(15) . . . . ?
C110 Si6 C104 C105 47.7(16) . . . . ?
C107 Si6 C104 C105 175.0(13) . . . . ?
O22 Si6 C104 C106 64.9(13) . . . . ?
C110 Si6 C104 C106 173.2(12) . . . . ?
C107 Si6 C104 C106 -59.5(14) . . . . ?
C102 C103 O22A Si6A 134(3) . . . . ?
C4B Si6A O22A C103 -174(3) . . . . ?
C7B Si6A O22A C103 -51(3) . . . . ?
C10B Si6A O22A C103 60(3) . . . . ?
C87 O20 Si5 C91 178.5(11) . . . . ?
C87 O20 Si5 C88 60.7(13) . . . . ?
C87 O20 Si5 C94 -59.1(12) . . . . ?
O20 Si5 C88 C90 -73.0(17) . . . . ?
C91 Si5 C88 C90 174.8(15) . . . . ?
C94 Si5 C88 C90 45.2(19) . . . . ?
O20 Si5 C88 C89 58(2) . . . . ?
C91 Si5 C88 C89 -54(2) . . . . ?
C94 Si5 C88 C89 176.1(19) . . . . ?
O20 Si5 C94 C95 -48.1(16) . . . . ?
C91 Si5 C94 C95 62.6(17) . . . . ?
C88 Si5 C94 C95 -172.1(15) . . . . ?
O20 Si5 C94 C96 178.3(15) . . . . ?
C91 Si5 C94 C96 -71.0(18) . . . . ?
C88 Si5 C94 C96 54.3(19) . . . . ?
O20 Si5 C91 C92 -179.9(17) . . . . ?
C88 Si5 C91 C92 -58(2) . . . . ?
C94 Si5 C91 C92 66(2) . . . . ?
O20 Si5 C91 C93 43.0(19) . . . . ?
C88 Si5 C91 C93 164.7(18) . . . . ?
C94 Si5 C91 C93 -71(2) . . . . ?
C87 O20 Si5A C91A -150.8(14) . . . . ?
C87 O20 Si5A C94A -18(2) . . . . ?
C87 O20 Si5A C88A 96.4(18) . . . . ?
C87 O20 Si5A C96A 4(4) . . . . ?
O20 Si5A C88A C90A -150(3) . . . . ?
C91A Si5A C88A C90A 95(3) . . . . ?
C94A Si5A C88A C90A -31(4) . . . . ?
C96A Si5A C88A C90A 1(3) . . . . ?
O20 Si5A C88A C89A -34(4) . . . . ?
C91A Si5A C88A C89A -150(4) . . . . ?
C94A Si5A C88A C89A 85(4) . . . . ?
C96A Si5A C88A C89A 117(4) . . . . ?
O20 Si5A C94A C96A 163(2) . . . . ?
C91A Si5A C94A C96A -66(3) . . . . ?
C88A Si5A C94A C96A 55(3) . . . . ?
O20 Si5A C94A C95A -76(3) . . . . ?
C91A Si5A C94A C95A 55(3) . . . . ?
C88A Si5A C94A C95A 176(2) . . . . ?
C96A Si5A C94A C95A 121(3) . . . . ?
C95A C94A C96A Si5A -107(4) . . . . ?
O20 Si5A C91A C92A -164(2) . . . . ?
C94A Si5A C91A C92A 64(3) . . . . ?
C88A Si5A C91A C92A -57(3) . . . . ?
C96A Si5A C91A C92A 28(3) . . . . ?
O20 Si5A C91A C93A -35(4) . . . . ?
C94A Si5A C91A C93A -168(3) . . . . ?
C88A Si5A C91A C93A 71(4) . . . . ?
C96A Si5A C91A C93A 156(3) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
