# 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. 
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data_1-5(CH3CN)-2(H2O)
_database_code_depnum_ccdc_archive 'CCDC 1041817'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_audit_creation_date             2014-11-27
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
(NEt4)[MoOSi(t-Bu)Ph2{S2C6H2[NHCOC(C6H4-t-Bu)3]2}2]-5(CH3CN)-2(H2O)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C174 H222 Mo N10 O7 S4 Si'
_chemical_formula_sum            'C174 H222 Mo N10 O7 S4 Si'
_chemical_formula_weight         2817.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8827(13)
_cell_length_b                   23.9699(18)
_cell_length_c                   20.0864(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.832(7)
_cell_angle_gamma                90
_cell_volume                     8864.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    18773
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            66615
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15579
_reflns_number_gt                6651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          
;
This molecules were highly disordered in the crystal giving the poor quality 
of the reflections in spite of many trials. The broad and split spots of 
diffractions and poor quality of the data were probably caused by the nature 
of this molecule. Several trials using different integration strategies were 
made but some splots could not be separated. Some undesired spolts were 
overlapped with the absent reflections resulting in the misleading extinction. 
Although some strong h 0 l-type reflections with odd l were observed, c-glide 
plane should exist.
Two of the four bulky substituent groups are crystallographically 
identical in P21/c space group. The statistics for the intensity reflections 
indicated this space group is the most reasonable. Therefore, Mo1-O3-Si1 moiety
 and the adjacent phenyl and t-butyl groups were assumed to be present up and 
down of the S4 plane with a half occupancy. The most reasonable model is a bent
 structure with an axial symmetric symmetry. S1 and S2 were separated two 
pairs, (S1, S1B) and (S2, S2B), respectively. The resulting two parts are 
(S1, S2, C11, C12, C13-C16, N1, N2) and (S1B, S2B, C11, C12, C13B-C16B), where 
N1 and N2 are equivalent to the corresponding the other N. To fill the half 
occupancy of tBuPh2SiOMo group, three acetonitrile molecules (N6-C61-C62, 
N7-C71-C72, N8-C81-C82) were found in the differential Fourier map and their 
coordinates were refined. The thermal motions of the solvents were very large 
resulting quite large thermal parameters and displacements. The occupancies 
were refined but enlarged during refinements, therefore, fixed to 0.5. Because 
other disordered molecules could not be found in the differential Fourier map 
and the molecules showed irregular anisotropic displacements, these atoms 
could not be split reasonable positions. The position of each solvent was 
refined as a restrained model using DFIX instruction. The counter cation NEt4+ 
was found near to the inversion center with very short contact (C33...C36, 
C34...C35) thus the occupancy should be 0.5. The site was occupied by an 
acetonitrile molecule (N4-C41-C42) with a half occupancy instead of NEt4+. 
A water molecule was found at disordered positions. These complicated 
disordered and large thermal motions resulted large displacements and 
deformations. The t-butyl groups (C128-C130, C228-C230, C238-C240), were 
disordered and separated to two parts. These complicated disorder and thermal 
motions resulted in quite large displacements and deformation during the 
refinements. DFIX instruction was made for all the acetonitrile molecules and 
disordered t-butyl groups. NEt4+ was restrained by SADI. ISOR and SIMU 
instructions were made to prevent diverging or converging to unusual thermal 
factors. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1770P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15579
_refine_ls_number_parameters     1206
_refine_ls_number_restraints     829
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_ref         0.3094
_refine_ls_wR_factor_gt          0.2439
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mo1 Mo 0.99859(4) 0.45524(4) 0.50035(4) 0.0711(3) Uani 0.5 1 d . . P . .
S1 S 1.0812(7) 0.5106(4) 0.4323(6) 0.080(2) Uani 0.5 1 d . . P A 1
S2 S 0.9108(6) 0.5105(3) 0.4108(6) 0.081(2) Uani 0.5 1 d . . P A 1
S1B S 1.0754(7) 0.4888(5) 0.4347(7) 0.097(3) Uani 0.5 1 d . . P A 2
S2B S 0.9073(6) 0.4861(3) 0.4084(6) 0.082(2) Uani 0.5 1 d . . P A 2
Si1 Si 0.97224(19) 0.31344(16) 0.49013(18) 0.0978(10) Uani 0.5 1 d . . P A 1
O1 O 1.14825(19) 0.53429(18) 0.20632(19) 0.1002(13) Uani 1 1 d . . . . .
O2 O 0.8111(2) 0.4287(2) 0.1784(2) 0.1226(16) Uani 1 1 d . . . . .
O3 O 0.9972(3) 0.3793(3) 0.4999(3) 0.089(2) Uani 0.5 1 d . . P A 1
O4 O 1.056(2) 0.3455(16) 0.279(2) 0.46(2) Uani 0.5 1 d . U P B 1
O4B O 1.0650(11) 0.3483(8) 0.1991(14) 0.285(9) Uani 0.5 1 d . U P C 2
N1 N 1.1360(2) 0.49953(19) 0.3072(2) 0.0854(14) Uani 0.5 1 d . . P A 1
H1 H 1.1614 0.4943 0.3491 0.103 Uiso 0.5 1 calc R U P A 1
N2 N 0.8305(2) 0.49194(19) 0.26241(19) 0.0787(12) Uani 0.5 1 d . . P A 1
H2 H 0.8113 0.5155 0.2870 0.094 Uiso 0.5 1 calc R U P A 1
N1B N 1.1360(2) 0.49953(19) 0.3072(2) 0.0854(14) Uani 0.5 1 d . . P A 2
H1B H 1.1573 0.4830 0.3455 0.103 Uiso 0.5 1 calc R U P A 2
N2B N 0.8305(2) 0.49194(19) 0.26241(19) 0.0787(12) Uani 0.5 1 d . . P A 2
H2B H 0.8090 0.5057 0.2934 0.094 Uiso 0.5 1 calc R U P A 2
N3 N 0.9129(9) 0.4550(10) 0.0061(7) 0.29(2) Uani 0.5 1 d D . P D 1
N4 N 0.8146(16) 0.4547(13) -0.0415(15) 0.260(11) Uani 0.5 1 d D U P E 2
N5 N 0.9150(13) 0.6115(10) 0.0931(11) 0.227(8) Uani 0.5 1 d D U P F 2
N6 N 1.112(3) 0.346(3) 0.390(3) 0.48(3) Uani 0.5 1 d D U P G 2
N7 N 0.825(3) 0.285(3) 0.383(4) 0.61(3) Uani 0.5 1 d D U P H 2
N8 N 0.771(8) 0.287(4) 0.595(5) 0.95(11) Uani 0.5 1 d D U P I 2
C11 C 1.0249(3) 0.4992(2) 0.3500(2) 0.0738(14) Uani 1 1 d . U . . .
C12 C 0.9500(3) 0.4972(2) 0.3397(2) 0.0728(13) Uani 1 1 d . U . . .
C13 C 0.9129(13) 0.4839(8) 0.2765(15) 0.063(5) Uani 0.5 1 d . U P A 1
C14 C 0.9452(9) 0.4760(6) 0.2211(9) 0.076(4) Uani 0.5 1 d . U P A 1
H3 H 0.9164 0.4680 0.1771 0.091 Uiso 0.5 1 calc R U P A 1
C15 C 1.0193(9) 0.4800(5) 0.2316(9) 0.073(4) Uani 0.5 1 d . U P A 1
H4 H 1.0421 0.4768 0.1941 0.087 Uiso 0.5 1 calc R U P A 1
C16 C 1.0621(14) 0.4889(7) 0.2986(13) 0.067(6) Uani 0.5 1 d . U P A 1
C13B C 0.9013(14) 0.5029(9) 0.2716(12) 0.065(6) Uani 0.5 1 d . U P A 2
C14B C 0.9364(9) 0.5087(7) 0.2190(10) 0.098(5) Uani 0.5 1 d . U P A 2
H3B H 0.9080 0.5098 0.1736 0.117 Uiso 0.5 1 calc R U P A 2
C15B C 1.0141(9) 0.5133(7) 0.2291(9) 0.094(5) Uani 0.5 1 d . U P A 2
H4B H 1.0360 0.5192 0.1915 0.112 Uiso 0.5 1 calc R U P A 2
C16B C 1.0535(10) 0.5092(8) 0.2905(11) 0.058(5) Uani 0.5 1 d . U P A 2
C17 C 1.1748(3) 0.5162(2) 0.2635(3) 0.0755(14) Uani 1 1 d . U . . .
C18 C 1.2593(2) 0.50928(19) 0.2868(2) 0.0646(12) Uani 1 1 d . U . . .
C27 C 0.7871(3) 0.4622(2) 0.2114(3) 0.0752(14) Uani 1 1 d . U . . .
C28 C 0.7052(2) 0.4783(2) 0.1972(2) 0.0645(12) Uani 1 1 d . U . . .
C31 C 0.8974(16) 0.3965(11) -0.0082(13) 0.252(15) Uani 0.5 1 d D U P D 1
H5 H 0.9404 0.3779 -0.0188 0.302 Uiso 0.5 1 calc R U P D 1
H6 H 0.8563 0.3926 -0.0482 0.302 Uiso 0.5 1 calc R U P D 1
C32 C 0.8779(13) 0.3690(10) 0.0555(10) 0.243(12) Uani 0.5 1 d D U P D 1
H7 H 0.8673 0.3294 0.0463 0.291 Uiso 0.5 1 calc R U P D 1
H8 H 0.9189 0.3729 0.0948 0.291 Uiso 0.5 1 calc R U P D 1
H9 H 0.8351 0.3875 0.0654 0.291 Uiso 0.5 1 calc R U P D 1
C33 C 0.945(2) 0.4794(12) -0.0482(15) 0.301(18) Uani 0.5 1 d D U P D 1
H10 H 0.9952 0.4650 -0.0423 0.361 Uiso 0.5 1 calc R U P D 1
H11 H 0.9170 0.4658 -0.0928 0.361 Uiso 0.5 1 calc R U P D 1
C34 C 0.9477(14) 0.5401(11) -0.0507(12) 0.216(10) Uani 0.5 1 d D U P D 1
H12 H 0.9699 0.5517 -0.0882 0.260 Uiso 0.5 1 calc R U P D 1
H13 H 0.8983 0.5551 -0.0581 0.260 Uiso 0.5 1 calc R U P D 1
H14 H 0.9768 0.5543 -0.0074 0.260 Uiso 0.5 1 calc R U P D 1
C35 C 0.9649(17) 0.4626(14) 0.0712(15) 0.37(2) Uani 0.5 1 d D U P D 1
H15 H 1.0032 0.4337 0.0768 0.444 Uiso 0.5 1 calc R U P D 1
H16 H 0.9399 0.4590 0.1095 0.444 Uiso 0.5 1 calc R U P D 1
C36 C 0.998(8) 0.520(3) 0.072(6) 0.87(12) Uani 0.5 1 d D U P D 1
H17 H 1.0332 0.5255 0.1150 1.043 Uiso 0.5 1 calc R U P D 1
H18 H 1.0229 0.5227 0.0338 1.043 Uiso 0.5 1 calc R U P D 1
H19 H 0.9598 0.5480 0.0664 1.043 Uiso 0.5 1 calc R U P D 1
C37 C 0.8459(13) 0.4852(18) 0.0078(19) 0.63(8) Uani 0.5 1 d D U P D 1
H20 H 0.8562 0.5252 0.0023 0.756 Uiso 0.5 1 calc R U P D 1
H21 H 0.8379 0.4808 0.0546 0.756 Uiso 0.5 1 calc R U P D 1
C38 C 0.7740(8) 0.4732(8) -0.0404(13) 0.139(7) Uani 0.5 1 d D U P D 1
H22 H 0.7368 0.4982 -0.0301 0.167 Uiso 0.5 1 calc R U P D 1
H23 H 0.7785 0.4792 -0.0875 0.167 Uiso 0.5 1 calc R U P D 1
H24 H 0.7600 0.4344 -0.0347 0.167 Uiso 0.5 1 calc R U P D 1
C41 C 0.8230(18) 0.4918(12) 0.0026(14) 0.192(9) Uani 0.5 1 d D U P E 2
C42 C 0.8576(13) 0.5431(11) 0.0345(11) 0.217(10) Uani 0.5 1 d D U P E 2
H25 H 0.9076 0.5450 0.0283 0.261 Uiso 0.5 1 calc R U P E 2
H26 H 0.8580 0.5428 0.0833 0.261 Uiso 0.5 1 calc R U P E 2
H27 H 0.8303 0.5756 0.0129 0.261 Uiso 0.5 1 calc R U P E 2
C51 C 0.952(3) 0.624(2) 0.1472(19) 0.39(3) Uani 0.5 1 d D U P F 2
C52 C 0.9761(16) 0.6437(14) 0.2206(14) 0.316(16) Uani 0.5 1 d D U P F 2
H28 H 0.9364 0.6390 0.2442 0.380 Uiso 0.5 1 calc R U P F 2
H29 H 0.9895 0.6832 0.2209 0.380 Uiso 0.5 1 calc R U P F 2
H30 H 1.0182 0.6218 0.2438 0.380 Uiso 0.5 1 calc R U P F 2
C61 C 1.107(5) 0.308(3) 0.426(4) 0.45(4) Uani 0.5 1 d D U P G 2
C62 C 1.111(10) 0.277(5) 0.491(6) 1.06(17) Uani 0.5 1 d D U P G 2
H31 H 1.0939 0.2383 0.4796 1.270 Uiso 0.5 1 calc R U P G 2
H32 H 1.1607 0.2761 0.5172 1.270 Uiso 0.5 1 calc R U P G 2
H33 H 1.0793 0.2946 0.5171 1.270 Uiso 0.5 1 calc R U P G 2
C71 C 0.9311(6) 0.2985(6) 0.3994(6) 0.118(4) Uani 0.5 1 d G U P A 1
C72 C 0.9126(8) 0.3412(5) 0.3519(8) 0.220(10) Uani 0.5 1 d G U P A 1
H40 H 0.9224 0.3789 0.3655 0.264 Uiso 0.5 1 calc R U P A 1
C73 C 0.8798(9) 0.3288(7) 0.2845(7) 0.211(9) Uani 0.5 1 d G U P A 1
H41 H 0.8672 0.3580 0.2521 0.253 Uiso 0.5 1 calc R U P A 1
C74 C 0.8655(7) 0.2736(8) 0.2646(6) 0.196(8) Uani 0.5 1 d G U P A 1
H42 H 0.8431 0.2651 0.2185 0.235 Uiso 0.5 1 calc R U P A 1
C75 C 0.8840(9) 0.2309(6) 0.3121(9) 0.237(11) Uani 0.5 1 d G U P A 1
H43 H 0.8743 0.1932 0.2985 0.284 Uiso 0.5 1 calc R U P A 1
C76 C 0.9168(8) 0.2433(6) 0.3795(8) 0.202(8) Uani 0.5 1 d G U P A 1
H44 H 0.9295 0.2142 0.4119 0.243 Uiso 0.5 1 calc R U P A 1
C77 C 0.880(4) 0.309(4) 0.397(7) 0.64(3) Uani 0.5 1 d D U P H 2
C78 C 0.960(4) 0.318(3) 0.401(5) 0.69(3) Uani 0.5 1 d D U P H 2
H34 H 0.9747 0.3535 0.4241 0.822 Uiso 0.5 1 calc R U P H 2
H35 H 0.9877 0.2874 0.4268 0.822 Uiso 0.5 1 calc R U P H 2
H36 H 0.9687 0.3190 0.3548 0.822 Uiso 0.5 1 calc R U P H 2
C81 C 0.8972(7) 0.3068(6) 0.5404(7) 0.143(6) Uani 0.5 1 d G U P A 1
C82 C 0.8363(8) 0.2742(6) 0.5150(7) 0.230(10) Uani 0.5 1 d G U P A 1
H45 H 0.8335 0.2530 0.4745 0.276 Uiso 0.5 1 calc R U P A 1
C83 C 0.7796(7) 0.2726(8) 0.5488(10) 0.221(10) Uani 0.5 1 d G U P A 1
H46 H 0.7380 0.2502 0.5314 0.265 Uiso 0.5 1 calc R U P A 1
C84 C 0.7837(8) 0.3036(9) 0.6080(10) 0.225(12) Uani 0.5 1 d G U P A 1
H47 H 0.7449 0.3025 0.6310 0.270 Uiso 0.5 1 calc R U P A 1
C85 C 0.8445(10) 0.3363(7) 0.6334(7) 0.168(7) Uani 0.5 1 d G U P A 1
H48 H 0.8473 0.3575 0.6738 0.202 Uiso 0.5 1 calc R U P A 1
C86 C 0.9013(8) 0.3379(5) 0.5996(7) 0.180(7) Uani 0.5 1 d G U P A 1
H49 H 0.9428 0.3602 0.6169 0.216 Uiso 0.5 1 calc R U P A 1
C87 C 0.806(2) 0.3244(19) 0.582(2) 0.271(17) Uani 0.5 1 d D U P I 2
C88 C 0.837(2) 0.3571(17) 0.531(3) 0.36(2) Uani 0.5 1 d D U P I 2
H37 H 0.8654 0.3888 0.5540 0.434 Uiso 0.5 1 calc R U P I 2
H38 H 0.8693 0.3328 0.5114 0.434 Uiso 0.5 1 calc R U P I 2
H39 H 0.7979 0.3709 0.4943 0.434 Uiso 0.5 1 calc R U P I 2
C91 C 1.0581(8) 0.2754(6) 0.5243(8) 0.122(4) Uani 0.5 1 d D U P A 1
C92 C 1.0931(11) 0.2953(8) 0.5938(8) 0.186(8) Uani 0.5 1 d D U P A 1
H50 H 1.1006 0.3357 0.5927 0.223 Uiso 0.5 1 calc R U P A 1
H51 H 1.0618 0.2867 0.6253 0.223 Uiso 0.5 1 calc R U P A 1
H52 H 1.1401 0.2766 0.6093 0.223 Uiso 0.5 1 calc R U P A 1
C93 C 1.1110(8) 0.2849(7) 0.4778(9) 0.131(5) Uani 0.5 1 d D U P A 1
H53 H 1.0889 0.2720 0.4316 0.157 Uiso 0.5 1 calc R U P A 1
H54 H 1.1221 0.3247 0.4766 0.157 Uiso 0.5 1 calc R U P A 1
H55 H 1.1559 0.2640 0.4954 0.157 Uiso 0.5 1 calc R U P A 1
C94 C 1.0488(11) 0.2125(7) 0.5312(13) 0.230(10) Uani 0.5 1 d D U P A 1
H56 H 1.0257 0.1968 0.4866 0.277 Uiso 0.5 1 calc R U P A 1
H57 H 1.0964 0.1952 0.5476 0.277 Uiso 0.5 1 calc R U P A 1
H58 H 1.0181 0.2052 0.5637 0.277 Uiso 0.5 1 calc R U P A 1
C111 C 1.2802(2) 0.4804(2) 0.3572(2) 0.0623(11) Uani 1 1 d . U . . .
C112 C 1.2754(2) 0.5088(2) 0.4157(2) 0.0681(13) Uani 1 1 d . U . . .
H59 H 1.2618 0.5470 0.4126 0.082 Uiso 1 1 calc R U . . .
C113 C 1.2899(3) 0.4827(2) 0.4789(2) 0.0735(13) Uani 1 1 d . U . . .
H60 H 1.2861 0.5037 0.5181 0.088 Uiso 1 1 calc R U . . .
C114 C 1.3096(3) 0.4273(2) 0.4867(2) 0.0701(13) Uani 1 1 d . U . . .
C115 C 1.3153(3) 0.3999(2) 0.4278(3) 0.0893(16) Uani 1 1 d . U . . .
H61 H 1.3293 0.3618 0.4305 0.107 Uiso 1 1 calc R U . . .
C116 C 1.3014(3) 0.4261(2) 0.3651(3) 0.0846(15) Uani 1 1 d . U . . .
H62 H 1.3067 0.4055 0.3261 0.102 Uiso 1 1 calc R U . . .
C117 C 1.3244(3) 0.3990(2) 0.5562(2) 0.0802(14) Uani 1 1 d . U . . .
C118 C 1.2584(3) 0.4084(3) 0.5886(3) 0.1042(19) Uani 1 1 d . U . . .
H63 H 1.2491 0.4485 0.5910 0.125 Uiso 1 1 calc R U . . .
H64 H 1.2156 0.3901 0.5606 0.125 Uiso 1 1 calc R U . . .
H65 H 1.2686 0.3925 0.6347 0.125 Uiso 1 1 calc R U . . .
C119 C 1.3902(3) 0.4264(2) 0.6031(3) 0.0866(15) Uani 1 1 d . U . . .
H66 H 1.3819 0.4667 0.6053 0.104 Uiso 1 1 calc R U . . .
H67 H 1.3972 0.4104 0.6491 0.104 Uiso 1 1 calc R U . . .
H68 H 1.4336 0.4197 0.5852 0.104 Uiso 1 1 calc R U . . .
C120 C 1.3375(4) 0.3368(3) 0.5531(3) 0.126(2) Uani 1 1 d . U . . .
H69 H 1.3466 0.3211 0.5993 0.151 Uiso 1 1 calc R U . . .
H70 H 1.2946 0.3189 0.5246 0.151 Uiso 1 1 calc R U . . .
H71 H 1.3797 0.3301 0.5333 0.151 Uiso 1 1 calc R U . . .
C121 C 1.2960(2) 0.5674(2) 0.2901(2) 0.0642(12) Uani 1 1 d . U . . .
C122 C 1.3650(3) 0.5755(2) 0.3316(3) 0.0792(14) Uani 1 1 d . U . . .
H72 H 1.3880 0.5458 0.3596 0.095 Uiso 1 1 calc R U . . .
C123 C 1.4003(3) 0.6261(2) 0.3327(3) 0.0845(15) Uani 1 1 d . U . . .
H73 H 1.4478 0.6297 0.3605 0.101 Uiso 1 1 calc R U . . .
C124 C 1.3697(3) 0.6712(2) 0.2954(3) 0.0755(13) Uani 1 1 d . U . . .
C125 C 1.3016(3) 0.6629(2) 0.2540(3) 0.0884(16) Uani 1 1 d . U . . .
H74 H 1.2782 0.6930 0.2270 0.106 Uiso 1 1 calc R U . . .
C126 C 1.2666(3) 0.6123(2) 0.2507(3) 0.0821(15) Uani 1 1 d . U . . .
H75 H 1.2207 0.6081 0.2202 0.099 Uiso 1 1 calc R U . . .
C127 C 1.4107(3) 0.7275(2) 0.3019(3) 0.0880(16) Uani 1 1 d . U . . .
C128 C 1.4262(4) 0.7456(3) 0.3762(3) 0.120(2) Uani 1 1 d . U . . .
H76 H 1.4548 0.7168 0.4047 0.144 Uiso 1 1 calc R U . . .
H77 H 1.4536 0.7807 0.3815 0.144 Uiso 1 1 calc R U . . .
H78 H 1.3803 0.7511 0.3903 0.144 Uiso 1 1 calc R U . . .
C129 C 1.4820(3) 0.7199(2) 0.2785(3) 0.0969(17) Uani 1 1 d . U . . .
H79 H 1.4714 0.7082 0.2306 0.116 Uiso 1 1 calc R U . . .
H80 H 1.5086 0.7553 0.2834 0.116 Uiso 1 1 calc R U . . .
H81 H 1.5115 0.6913 0.3067 0.116 Uiso 1 1 calc R U . . .
C130 C 1.3663(4) 0.7728(3) 0.2583(4) 0.126(2) Uani 1 1 d . U . . .
H82 H 1.3560 0.7615 0.2102 0.151 Uiso 1 1 calc R U . . .
H83 H 1.3205 0.7782 0.2728 0.151 Uiso 1 1 calc R U . . .
H84 H 1.3938 0.8077 0.2639 0.151 Uiso 1 1 calc R U . . .
C131 C 1.2814(3) 0.4729(2) 0.2321(2) 0.0709(13) Uani 1 1 d . U . . .
C132 C 1.3464(3) 0.4792(2) 0.2121(3) 0.0826(15) Uani 1 1 d . U . . .
H85 H 1.3781 0.5086 0.2313 0.099 Uiso 1 1 calc R U . . .
C133 C 1.3667(4) 0.4441(3) 0.1648(3) 0.0951(18) Uani 1 1 d . U . . .
H86 H 1.4121 0.4502 0.1529 0.114 Uiso 1 1 calc R U . . .
C134 C 1.3246(5) 0.4014(3) 0.1350(3) 0.0970(19) Uani 1 1 d . U . . .
C135 C 1.2570(4) 0.3959(3) 0.1529(3) 0.111(2) Uani 1 1 d . U . . .
H87 H 1.2243 0.3678 0.1315 0.133 Uiso 1 1 calc R U . . .
C136 C 1.2370(4) 0.4304(3) 0.2008(3) 0.0983(18) Uani 1 1 d . U . . .
H88 H 1.1914 0.4248 0.2124 0.118 Uiso 1 1 calc R U . . .
C137 C 1.3471(5) 0.3637(3) 0.0820(3) 0.117(2) Uani 1 1 d D U . . .
C138 C 1.2759(8) 0.3218(5) 0.0499(7) 0.127(7) Uani 0.508(13) 1 d D U P J 1
H89 H 1.2352 0.3443 0.0252 0.153 Uiso 0.508(13) 1 calc R U P J 1
H90 H 1.2900 0.2947 0.0186 0.153 Uiso 0.508(13) 1 calc R U P J 1
H91 H 1.2613 0.3019 0.0873 0.153 Uiso 0.508(13) 1 calc R U P J 1
C139 C 1.4024(9) 0.3258(7) 0.1166(9) 0.109(5) Uani 0.508(13) 1 d D U P J 1
H92 H 1.3866 0.3084 0.1550 0.131 Uiso 0.508(13) 1 calc R U P J 1
H93 H 1.4106 0.2968 0.0847 0.131 Uiso 0.508(13) 1 calc R U P J 1
H94 H 1.4477 0.3463 0.1336 0.131 Uiso 0.508(13) 1 calc R U P J 1
C140 C 1.3550(13) 0.3961(9) 0.0222(9) 0.097(6) Uani 0.508(13) 1 d D U P J 1
H95 H 1.3117 0.4192 0.0065 0.116 Uiso 0.508(13) 1 calc R U P J 1
H96 H 1.3979 0.4202 0.0346 0.116 Uiso 0.508(13) 1 calc R U P J 1
H97 H 1.3608 0.3707 -0.0144 0.116 Uiso 0.508(13) 1 calc R U P J 1
C168 C 1.4389(8) 0.3778(6) 0.0849(8) 0.142(7) Uani 0.492(13) 1 d D U P J 2
H98 H 1.4440 0.4164 0.0708 0.171 Uiso 0.492(13) 1 calc R U P J 2
H99 H 1.4673 0.3724 0.1316 0.171 Uiso 0.492(13) 1 calc R U P J 2
H100 H 1.4566 0.3524 0.0540 0.171 Uiso 0.492(13) 1 calc R U P J 2
C169 C 1.3569(11) 0.3073(6) 0.1042(10) 0.115(6) Uani 0.492(13) 1 d D U P J 2
H101 H 1.3755 0.3063 0.1538 0.138 Uiso 0.492(13) 1 calc R U P J 2
H102 H 1.3102 0.2877 0.0925 0.138 Uiso 0.492(13) 1 calc R U P J 2
H103 H 1.3916 0.2890 0.0817 0.138 Uiso 0.492(13) 1 calc R U P J 2
C170 C 1.3204(14) 0.3821(11) 0.0120(9) 0.107(7) Uani 0.492(13) 1 d D U P J 2
H104 H 1.3188 0.4230 0.0106 0.128 Uiso 0.492(13) 1 calc R U P J 2
H105 H 1.3529 0.3686 -0.0163 0.128 Uiso 0.492(13) 1 calc R U P J 2
H106 H 1.2715 0.3673 -0.0055 0.128 Uiso 0.492(13) 1 calc R U P J 2
C211 C 0.6691(2) 0.45355(19) 0.2527(2) 0.0615(11) Uani 1 1 d . U . . .
C212 C 0.7080(3) 0.4303(2) 0.3130(2) 0.0716(13) Uani 1 1 d . U . . .
H107 H 0.7596 0.4291 0.3216 0.086 Uiso 1 1 calc R U . . .
C213 C 0.6722(3) 0.4087(2) 0.3613(2) 0.0776(14) Uani 1 1 d . U . . .
H108 H 0.7004 0.3931 0.4022 0.093 Uiso 1 1 calc R U . . .
C214 C 0.5977(3) 0.4092(2) 0.3520(2) 0.0705(13) Uani 1 1 d . U . . .
C215 C 0.5594(3) 0.4316(2) 0.2915(3) 0.0779(14) Uani 1 1 d . U . . .
H109 H 0.5078 0.4324 0.2830 0.093 Uiso 1 1 calc R U . . .
C216 C 0.5939(3) 0.4532(2) 0.2423(2) 0.0717(13) Uani 1 1 d . U . . .
H110 H 0.5654 0.4678 0.2010 0.086 Uiso 1 1 calc R U . . .
C217 C 0.5575(3) 0.3856(2) 0.4049(3) 0.0814(15) Uani 1 1 d . U . . .
C218 C 0.6091(4) 0.3581(4) 0.4635(3) 0.142(3) Uani 1 1 d . U . . .
H111 H 0.6336 0.3270 0.4463 0.171 Uiso 1 1 calc R U . . .
H112 H 0.6453 0.3853 0.4859 0.171 Uiso 1 1 calc R U . . .
H113 H 0.5820 0.3441 0.4963 0.171 Uiso 1 1 calc R U . . .
C219 C 0.5204(4) 0.4336(3) 0.4331(4) 0.139(3) Uani 1 1 d . U . . .
H114 H 0.4865 0.4521 0.3956 0.167 Uiso 1 1 calc R U . . .
H115 H 0.4938 0.4191 0.4661 0.167 Uiso 1 1 calc R U . . .
H116 H 0.5571 0.4604 0.4557 0.167 Uiso 1 1 calc R U . . .
C220 C 0.5013(4) 0.3427(3) 0.3706(3) 0.123(2) Uani 1 1 d . U . . .
H117 H 0.4673 0.3603 0.3323 0.147 Uiso 1 1 calc R U . . .
H118 H 0.5259 0.3116 0.3537 0.147 Uiso 1 1 calc R U . . .
H119 H 0.4745 0.3289 0.4038 0.147 Uiso 1 1 calc R U . . .
C221 C 0.7017(2) 0.5426(2) 0.1945(2) 0.0632(12) Uani 1 1 d . U . . .
C222 C 0.7446(3) 0.5712(2) 0.1574(2) 0.0768(14) Uani 1 1 d . U . . .
H120 H 0.7725 0.5503 0.1323 0.092 Uiso 1 1 calc R U . . .
C223 C 0.7481(3) 0.6280(2) 0.1560(2) 0.0812(14) Uani 1 1 d . U . . .
H121 H 0.7783 0.6455 0.1300 0.097 Uiso 1 1 calc R U . . .
C224 C 0.7081(3) 0.6613(2) 0.1919(2) 0.0755(13) Uani 1 1 d . U . . .
C225 C 0.6632(3) 0.6323(2) 0.2264(2) 0.0733(13) Uani 1 1 d . U . . .
H122 H 0.6333 0.6530 0.2497 0.088 Uiso 1 1 calc R U . . .
C226 C 0.6604(3) 0.5748(2) 0.2283(2) 0.0712(13) Uani 1 1 d . U . . .
H123 H 0.6295 0.5571 0.2533 0.085 Uiso 1 1 calc R U . . .
C227 C 0.7154(3) 0.7246(2) 0.1940(3) 0.0868(15) Uani 1 1 d D U . . .
C228 C 0.7695(8) 0.7483(5) 0.1530(8) 0.118(5) Uani 0.574(15) 1 d D U P K 1
H124 H 0.8178 0.7324 0.1708 0.141 Uiso 0.574(15) 1 calc R U P K 1
H125 H 0.7530 0.7384 0.1047 0.141 Uiso 0.574(15) 1 calc R U P K 1
H126 H 0.7719 0.7890 0.1577 0.141 Uiso 0.574(15) 1 calc R U P K 1
C229 C 0.6435(7) 0.7515(6) 0.1628(12) 0.148(7) Uani 0.574(15) 1 d D U P K 1
H127 H 0.6489 0.7921 0.1644 0.177 Uiso 0.574(15) 1 calc R U P K 1
H128 H 0.6275 0.7394 0.1152 0.177 Uiso 0.574(15) 1 calc R U P K 1
H129 H 0.6074 0.7403 0.1885 0.177 Uiso 0.574(15) 1 calc R U P K 1
C230 C 0.7494(13) 0.7414(6) 0.2690(6) 0.146(7) Uani 0.574(15) 1 d D U P K 1
H130 H 0.7957 0.7219 0.2845 0.176 Uiso 0.574(15) 1 calc R U P K 1
H131 H 0.7577 0.7818 0.2715 0.176 Uiso 0.574(15) 1 calc R U P K 1
H132 H 0.7162 0.7311 0.2982 0.176 Uiso 0.574(15) 1 calc R U P K 1
C231 C 0.6678(2) 0.4527(2) 0.1276(2) 0.0623(12) Uani 1 1 d . U . . .
C232 C 0.6721(3) 0.3952(2) 0.1179(2) 0.0765(14) Uani 1 1 d . U . . .
H133 H 0.6966 0.3723 0.1544 0.092 Uiso 1 1 calc R U . . .
C233 C 0.6413(3) 0.3715(2) 0.0559(3) 0.0809(14) Uani 1 1 d . U . . .
H134 H 0.6461 0.3324 0.0504 0.097 Uiso 1 1 calc R U . . .
C234 C 0.6033(3) 0.4026(2) 0.0007(2) 0.0702(13) Uani 1 1 d . U . . .
C235 C 0.5966(3) 0.4584(2) 0.0124(2) 0.0780(14) Uani 1 1 d . U . . .
H135 H 0.5693 0.4810 -0.0231 0.094 Uiso 1 1 calc R U . . .
C236 C 0.6285(3) 0.4834(2) 0.0747(2) 0.0699(13) Uani 1 1 d . U . . .
H136 H 0.6229 0.5223 0.0804 0.084 Uiso 1 1 calc R U . . .
C237 C 0.5739(3) 0.3744(2) -0.0688(2) 0.0782(14) Uani 1 1 d D U . . .
C238 C 0.6345(11) 0.3389(10) -0.0881(11) 0.135(8) Uani 0.58(3) 1 d D U P L 1
H137 H 0.6766 0.3626 -0.0889 0.162 Uiso 0.58(3) 1 calc R U P L 1
H138 H 0.6488 0.3092 -0.0543 0.162 Uiso 0.58(3) 1 calc R U P L 1
H139 H 0.6166 0.3223 -0.1333 0.162 Uiso 0.58(3) 1 calc R U P L 1
C239 C 0.5111(11) 0.3362(10) -0.0683(9) 0.118(7) Uani 0.58(3) 1 d D U P L 1
H140 H 0.4946 0.3194 -0.1136 0.141 Uiso 0.58(3) 1 calc R U P L 1
H141 H 0.5265 0.3067 -0.0344 0.141 Uiso 0.58(3) 1 calc R U P L 1
H142 H 0.4713 0.3575 -0.0566 0.141 Uiso 0.58(3) 1 calc R U P L 1
C240 C 0.5482(14) 0.4163(7) -0.1274(7) 0.119(6) Uani 0.58(3) 1 d D U P L 1
H143 H 0.5878 0.4422 -0.1296 0.142 Uiso 0.58(3) 1 calc R U P L 1
H144 H 0.5341 0.3960 -0.1708 0.142 Uiso 0.58(3) 1 calc R U P L 1
H145 H 0.5064 0.4372 -0.1192 0.142 Uiso 0.58(3) 1 calc R U P L 1
C258 C 0.6896(16) 0.7464(7) 0.1215(7) 0.145(10) Uani 0.426(15) 1 d D U P K 2
H146 H 0.6398 0.7336 0.1030 0.174 Uiso 0.426(15) 1 calc R U P K 2
H147 H 0.6907 0.7873 0.1219 0.174 Uiso 0.426(15) 1 calc R U P K 2
H148 H 0.7215 0.7323 0.0930 0.174 Uiso 0.426(15) 1 calc R U P K 2
C259 C 0.6579(11) 0.7503(6) 0.2288(13) 0.117(7) Uani 0.426(15) 1 d D U P K 2
H149 H 0.6092 0.7394 0.2036 0.140 Uiso 0.426(15) 1 calc R U P K 2
H150 H 0.6657 0.7367 0.2759 0.140 Uiso 0.426(15) 1 calc R U P K 2
H151 H 0.6621 0.7910 0.2290 0.140 Uiso 0.426(15) 1 calc R U P K 2
C260 C 0.7907(10) 0.7401(8) 0.2307(16) 0.154(10) Uani 0.426(15) 1 d D U P K 2
H152 H 0.8010 0.7237 0.2765 0.185 Uiso 0.426(15) 1 calc R U P K 2
H153 H 0.8256 0.7258 0.2053 0.185 Uiso 0.426(15) 1 calc R U P K 2
H154 H 0.7948 0.7808 0.2342 0.185 Uiso 0.426(15) 1 calc R U P K 2
C268 C 0.6359(12) 0.3714(16) -0.1057(13) 0.123(10) Uani 0.42(3) 1 d D U P L 2
H155 H 0.6516 0.4092 -0.1139 0.147 Uiso 0.42(3) 1 calc R U P L 2
H156 H 0.6766 0.3509 -0.0775 0.147 Uiso 0.42(3) 1 calc R U P L 2
H157 H 0.6194 0.3521 -0.1494 0.147 Uiso 0.42(3) 1 calc R U P L 2
C269 C 0.5525(19) 0.3148(8) -0.0578(10) 0.115(8) Uani 0.42(3) 1 d D U P L 2
H160 H 0.5945 0.2947 -0.0313 0.138 Uiso 0.42(3) 1 calc R U P L 2
H158 H 0.5133 0.3147 -0.0330 0.138 Uiso 0.42(3) 1 calc R U P L 2
H159 H 0.5357 0.2965 -0.1021 0.138 Uiso 0.42(3) 1 calc R U P L 2
C270 C 0.5117(13) 0.4088(11) -0.1097(12) 0.118(9) Uani 0.42(3) 1 d D U P L 2
H161 H 0.5287 0.4468 -0.1152 0.141 Uiso 0.42(3) 1 calc R U P L 2
H162 H 0.4944 0.3918 -0.1547 0.141 Uiso 0.42(3) 1 calc R U P L 2
H163 H 0.4720 0.4100 -0.0856 0.141 Uiso 0.42(3) 1 calc R U P L 2


_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
Mo1 O3 1.819(7) . ?
Mo1 S1B 2.311(11) . ?
Mo1 S2 2.329(11) 3_766 ?
Mo1 S2B 2.348(12) . ?
Mo1 S1 2.382(11) 3_766 ?
Mo1 S1B 2.502(14) 3_766 ?
Mo1 S2 2.532(12) . ?
Mo1 S1 2.648(9) . ?
Mo1 S2B 2.655(9) 3_766 ?
S1 C11 1.776(13) . ?
S1 Mo1 2.382(11) 3_766 ?
S2 C12 1.778(12) . ?
S2 Mo1 2.329(11) 3_766 ?
S1B C11 1.772(15) . ?
S1B Mo1 2.502(14) 3_766 ?
S2B C12 1.768(13) . ?
S2B Mo1 2.655(9) 3_766 ?
Si1 O3 1.648(8) . ?
Si1 C71 1.851(11) . ?
Si1 C91 1.854(15) . ?
Si1 C81 1.921(11) . ?
O1 C17 1.226(6) . ?
O2 C27 1.193(6) . ?
N1 C17 1.324(6) . ?
N1 C16 1.39(3) . ?
N1 H1 0.8800 . ?
N2 C27 1.362(6) . ?
N2 C13 1.53(2) . ?
N2 H2 0.8800 . ?
N1B C17 1.324(6) . ?
N1B C16B 1.536(19) . ?
N1B H1B 0.8800 . ?
N2B C13B 1.34(3) . ?
N2B C27 1.362(6) . ?
N2B H2B 0.8800 . ?
N3 C31 1.45(2) . ?
N3 C35 1.46(2) . ?
N3 C37 1.47(2) . ?
N3 C33 1.48(2) . ?
N4 C41 1.240(15) . ?
N5 C51 1.190(18) . ?
N6 C61 1.183(19) . ?
N7 C77 1.16(2) . ?
N8 C87 1.19(2) . ?
C11 C12 1.385(7) . ?
C11 C16 1.39(3) . ?
C11 C16B 1.44(2) . ?
C12 C13 1.34(3) . ?
C12 C13B 1.47(2) . ?
C13 C14 1.39(3) . ?
C14 C15 1.37(2) . ?
C14 H3 0.9500 . ?
C15 C16 1.42(3) . ?
C15 H4 0.9500 . ?
C13B C14B 1.37(3) . ?
C14B C15B 1.44(2) . ?
C14B H3B 0.9500 . ?
C15B C16B 1.29(3) . ?
C15B H4B 0.9500 . ?
C17 C18 1.568(7) . ?
C18 C131 1.533(7) . ?
C18 C111 1.543(6) . ?
C18 C121 1.550(6) . ?
C27 C28 1.558(7) . ?
C28 C221 1.544(7) . ?
C28 C231 1.546(6) . ?
C28 C211 1.548(6) . ?
C31 C32 1.554(17) . ?
C31 H5 0.9900 . ?
C31 H6 0.9900 . ?
C32 H7 0.9800 . ?
C32 H8 0.9800 . ?
C32 H9 0.9800 . ?
C33 C34 1.457(18) . ?
C33 H10 0.9900 . ?
C33 H11 0.9900 . ?
C34 H12 0.9800 . ?
C34 H13 0.9800 . ?
C34 H14 0.9800 . ?
C35 C36 1.50(2) . ?
C35 H15 0.9900 . ?
C35 H16 0.9900 . ?
C36 H17 0.9800 . ?
C36 H18 0.9800 . ?
C36 H19 0.9800 . ?
C37 C38 1.510(19) . ?
C37 H20 0.9900 . ?
C37 H21 0.9900 . ?
C38 H22 0.9800 . ?
C38 H23 0.9800 . ?
C38 H24 0.9800 . ?
C41 C42 1.470(17) . ?
C42 H25 0.9800 . ?
C42 H26 0.9800 . ?
C42 H27 0.9800 . ?
C51 C52 1.519(17) . ?
C52 H28 0.9800 . ?
C52 H29 0.9800 . ?
C52 H30 0.9800 . ?
C61 C62 1.48(2) . ?
C62 H31 0.9800 . ?
C62 H32 0.9800 . ?
C62 H33 0.9800 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C72 H40 0.9500 . ?
C73 C74 1.3900 . ?
C73 H41 0.9500 . ?
C74 C75 1.3900 . ?
C74 H42 0.9500 . ?
C75 C76 1.3900 . ?
C75 H43 0.9500 . ?
C76 H44 0.9500 . ?
C77 C78 1.50(2) . ?
C78 H34 0.9800 . ?
C78 H35 0.9800 . ?
C78 H36 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H45 0.9500 . ?
C83 C84 1.3900 . ?
C83 H46 0.9500 . ?
C84 C85 1.3900 . ?
C84 H47 0.9500 . ?
C85 C86 1.3900 . ?
C85 H48 0.9500 . ?
C86 H49 0.9500 . ?
C87 C88 1.514(19) . ?
C88 H37 0.9800 . ?
C88 H38 0.9800 . ?
C88 H39 0.9800 . ?
C91 C92 1.485(14) . ?
C91 C94 1.527(15) . ?
C91 C93 1.528(15) . ?
C92 H50 0.9800 . ?
C92 H51 0.9800 . ?
C92 H52 0.9800 . ?
C93 H53 0.9800 . ?
C93 H54 0.9800 . ?
C93 H55 0.9800 . ?
C94 H56 0.9800 . ?
C94 H57 0.9800 . ?
C94 H58 0.9800 . ?
C111 C116 1.361(7) . ?
C111 C112 1.377(6) . ?
C112 C113 1.387(6) . ?
C112 H59 0.9500 . ?
C113 C114 1.380(7) . ?
C113 H60 0.9500 . ?
C114 C115 1.376(7) . ?
C114 C117 1.521(6) . ?
C115 C116 1.380(7) . ?
C115 H61 0.9500 . ?
C116 H62 0.9500 . ?
C117 C120 1.517(8) . ?
C117 C119 1.531(7) . ?
C117 C118 1.545(7) . ?
C118 H63 0.9800 . ?
C118 H64 0.9800 . ?
C118 H65 0.9800 . ?
C119 H66 0.9800 . ?
C119 H67 0.9800 . ?
C119 H68 0.9800 . ?
C120 H69 0.9800 . ?
C120 H70 0.9800 . ?
C120 H71 0.9800 . ?
C121 C126 1.376(6) . ?
C121 C122 1.397(6) . ?
C122 C123 1.382(7) . ?
C122 H72 0.9500 . ?
C123 C124 1.368(7) . ?
C123 H73 0.9500 . ?
C124 C125 1.382(7) . ?
C124 C127 1.546(7) . ?
C125 C126 1.377(7) . ?
C125 H74 0.9500 . ?
C126 H75 0.9500 . ?
C127 C128 1.520(7) . ?
C127 C130 1.523(8) . ?
C127 C129 1.530(7) . ?
C128 H76 0.9800 . ?
C128 H77 0.9800 . ?
C128 H78 0.9800 . ?
C129 H79 0.9800 . ?
C129 H80 0.9800 . ?
C129 H81 0.9800 . ?
C130 H82 0.9800 . ?
C130 H83 0.9800 . ?
C130 H84 0.9800 . ?
C131 C136 1.378(7) . ?
C131 C132 1.381(7) . ?
C132 C133 1.387(7) . ?
C132 H85 0.9500 . ?
C133 C134 1.351(8) . ?
C133 H86 0.9500 . ?
C134 C135 1.406(9) . ?
C134 C137 1.527(8) . ?
C135 C136 1.384(8) . ?
C135 H87 0.9500 . ?
C136 H88 0.9500 . ?
C137 C169 1.423(14) . ?
C137 C139 1.441(13) . ?
C137 C170 1.453(15) . ?
C137 C140 1.466(15) . ?
C137 C138 1.688(13) . ?
C137 C168 1.754(13) . ?
C138 H89 0.9800 . ?
C138 H90 0.9800 . ?
C138 H91 0.9800 . ?
C139 H92 0.9800 . ?
C139 H93 0.9800 . ?
C139 H94 0.9800 . ?
C140 H95 0.9800 . ?
C140 H96 0.9800 . ?
C140 H97 0.9800 . ?
C168 H98 0.9800 . ?
C168 H99 0.9800 . ?
C168 H100 0.9800 . ?
C169 H101 0.9800 . ?
C169 H102 0.9800 . ?
C169 H103 0.9800 . ?
C170 H104 0.9800 . ?
C170 H105 0.9800 . ?
C170 H106 0.9800 . ?
C211 C212 1.387(6) . ?
C211 C216 1.389(6) . ?
C212 C213 1.400(6) . ?
C212 H107 0.9500 . ?
C213 C214 1.378(7) . ?
C213 H108 0.9500 . ?
C214 C215 1.377(7) . ?
C214 C217 1.544(7) . ?
C215 C216 1.399(6) . ?
C215 H109 0.9500 . ?
C216 H110 0.9500 . ?
C217 C218 1.503(8) . ?
C217 C219 1.519(8) . ?
C217 C220 1.528(7) . ?
C218 H111 0.9800 . ?
C218 H112 0.9800 . ?
C218 H113 0.9800 . ?
C219 H114 0.9800 . ?
C219 H115 0.9800 . ?
C219 H116 0.9800 . ?
C220 H117 0.9800 . ?
C220 H118 0.9800 . ?
C220 H119 0.9800 . ?
C221 C226 1.379(6) . ?
C221 C222 1.396(6) . ?
C222 C223 1.365(7) . ?
C222 H120 0.9500 . ?
C223 C224 1.404(7) . ?
C223 H121 0.9500 . ?
C224 C225 1.394(7) . ?
C224 C227 1.524(7) . ?
C225 C226 1.380(7) . ?
C225 H122 0.9500 . ?
C226 H123 0.9500 . ?
C227 C260 1.496(14) . ?
C227 C229 1.507(12) . ?
C227 C258 1.520(14) . ?
C227 C259 1.544(13) . ?
C227 C230 1.554(11) . ?
C227 C228 1.555(11) . ?
C228 H124 0.9800 . ?
C228 H125 0.9800 . ?
C228 H126 0.9800 . ?
C229 H127 0.9800 . ?
C229 H128 0.9800 . ?
C229 H129 0.9800 . ?
C230 H130 0.9800 . ?
C230 H131 0.9800 . ?
C230 H132 0.9800 . ?
C231 C236 1.367(6) . ?
C231 C232 1.397(6) . ?
C232 C233 1.374(6) . ?
C232 H133 0.9500 . ?
C233 C234 1.396(7) . ?
C233 H134 0.9500 . ?
C234 C235 1.368(7) . ?
C234 C237 1.540(6) . ?
C235 C236 1.397(6) . ?
C235 H135 0.9500 . ?
C236 H136 0.9500 . ?
C237 C239 1.499(11) . ?
C237 C269 1.514(15) . ?
C237 C270 1.518(15) . ?
C237 C268 1.519(15) . ?
C237 C240 1.541(13) . ?
C237 C238 1.543(15) . ?
C238 H137 0.9800 . ?
C238 H138 0.9800 . ?
C238 H139 0.9800 . ?
C239 H140 0.9800 . ?
C239 H141 0.9800 . ?
C239 H142 0.9800 . ?
C240 H143 0.9800 . ?
C240 H144 0.9800 . ?
C240 H145 0.9800 . ?
C258 H146 0.9800 . ?
C258 H147 0.9800 . ?
C258 H148 0.9800 . ?
C259 H149 0.9800 . ?
C259 H150 0.9800 . ?
C259 H151 0.9800 . ?
C260 H152 0.9800 . ?
C260 H153 0.9800 . ?
C260 H154 0.9800 . ?
C268 H155 0.9800 . ?
C268 H156 0.9800 . ?
C268 H157 0.9800 . ?
C269 H160 0.9800 . ?
C269 H158 0.9800 . ?
C269 H159 0.9800 . ?
C270 H161 0.9800 . ?
C270 H162 0.9800 . ?
C270 H163 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
O3 Mo1 S2 111.3(3) . 3_766 ?
S1B Mo1 S2B 83.4(5) . . ?
O3 Mo1 S1 109.6(3) . 3_766 ?
S2 Mo1 S1 83.9(4) 3_766 3_766 ?
S1B Mo1 S1B 127.2(3) . 3_766 ?
S2B Mo1 S1B 81.0(4) . 3_766 ?
O3 Mo1 S2 120.9(3) . . ?
S2 Mo1 S2 127.8(3) 3_766 . ?
S1 Mo1 S2 80.0(4) 3_766 . ?
O3 Mo1 S1 120.6(3) . . ?
S2 Mo1 S1 78.6(4) 3_766 . ?
S1 Mo1 S1 129.8(2) 3_766 . ?
S2 Mo1 S1 74.8(4) . . ?
S1B Mo1 S2B 78.5(4) . 3_766 ?
S2B Mo1 S2B 129.6(2) . 3_766 ?
S1B Mo1 S2B 73.9(4) 3_766 3_766 ?
C11 S1 Mo1 105.0(6) . 3_766 ?
C11 S1 Mo1 95.9(4) . . ?
Mo1 S1 Mo1 50.2(2) 3_766 . ?
C12 S2 Mo1 108.3(5) . 3_766 ?
C12 S2 Mo1 98.8(5) . . ?
Mo1 S2 Mo1 52.2(3) 3_766 . ?
C11 S1B Mo1 109.0(6) . . ?
C11 S1B Mo1 100.5(6) . 3_766 ?
Mo1 S1B Mo1 52.8(3) . 3_766 ?
C12 S2B Mo1 106.2(6) . . ?
C12 S2B Mo1 96.2(4) . 3_766 ?
Mo1 S2B Mo1 50.4(2) . 3_766 ?
O3 Si1 C71 110.5(6) . . ?
O3 Si1 C91 103.0(5) . . ?
C71 Si1 C91 114.2(7) . . ?
O3 Si1 C81 104.0(5) . . ?
C71 Si1 C81 107.7(6) . . ?
C91 Si1 C81 116.8(6) . . ?
Si1 O3 Mo1 164.3(4) . . ?
C17 N1 C16 131.3(10) . . ?
C17 N1 H1 114.3 . . ?
C16 N1 H1 114.3 . . ?
C27 N2 C13 119.3(11) . . ?
C27 N2 H2 120.3 . . ?
C13 N2 H2 120.3 . . ?
C17 N1B C16B 119.6(8) . . ?
C17 N1B H1B 120.2 . . ?
C16B N1B H1B 120.2 . . ?
C13B N2B C27 128.5(11) . . ?
C13B N2B H2B 115.7 . . ?
C27 N2B H2B 115.7 . . ?
C31 N3 C35 111.3(11) . . ?
C31 N3 C37 110.3(11) . . ?
C35 N3 C37 109.2(11) . . ?
C31 N3 C33 109.6(11) . . ?
C35 N3 C33 107.8(11) . . ?
C37 N3 C33 108.6(11) . . ?
C12 C11 C16 123.2(11) . . ?
C12 C11 C16B 116.2(9) . . ?
C12 C11 S1B 116.9(5) . . ?
C16B C11 S1B 126.9(9) . . ?
C12 C11 S1 121.7(5) . . ?
C16 C11 S1 114.9(11) . . ?
C13 C12 C11 116.8(11) . . ?
C11 C12 C13B 122.8(12) . . ?
C11 C12 S2B 121.1(5) . . ?
C13B C12 S2B 116.1(12) . . ?
C13 C12 S2 125.4(12) . . ?
C11 C12 S2 117.8(5) . . ?
C12 C13 C14 123.9(19) . . ?
C12 C13 N2 116.0(19) . . ?
C14 C13 N2 118(2) . . ?
C15 C14 C13 118.7(17) . . ?
C15 C14 H3 120.6 . . ?
C13 C14 H3 120.6 . . ?
C14 C15 C16 120.0(17) . . ?
C14 C15 H4 120.0 . . ?
C16 C15 H4 120.0 . . ?
N1 C16 C11 122.1(18) . . ?
N1 C16 C15 119(2) . . ?
C11 C16 C15 117.0(18) . . ?
N2B C13B C14B 123.6(19) . . ?
N2B C13B C12 120.6(19) . . ?
C14B C13B C12 114.6(19) . . ?
C13B C14B C15B 123.3(18) . . ?
C13B C14B H3B 118.4 . . ?
C15B C14B H3B 118.4 . . ?
C16B C15B C14B 118.8(16) . . ?
C16B C15B H4B 120.6 . . ?
C14B C15B H4B 120.6 . . ?
C15B C16B C11 124.1(16) . . ?
C15B C16B N1B 124.1(17) . . ?
C11 C16B N1B 110.1(13) . . ?
O1 C17 N1B 123.8(5) . . ?
O1 C17 N1 123.8(5) . . ?
O1 C17 C18 119.7(4) . . ?
N1B C17 C18 116.5(5) . . ?
N1 C17 C18 116.5(5) . . ?
C131 C18 C111 110.3(4) . . ?
C131 C18 C121 110.6(4) . . ?
C111 C18 C121 110.1(4) . . ?
C131 C18 C17 105.5(4) . . ?
C111 C18 C17 111.0(4) . . ?
C121 C18 C17 109.4(4) . . ?
O2 C27 N2B 122.1(5) . . ?
O2 C27 N2 122.1(5) . . ?
O2 C27 C28 123.2(5) . . ?
N2B C27 C28 114.6(5) . . ?
N2 C27 C28 114.6(5) . . ?
C221 C28 C231 110.9(4) . . ?
C221 C28 C211 112.6(4) . . ?
C231 C28 C211 108.3(4) . . ?
C221 C28 C27 106.6(4) . . ?
C231 C28 C27 107.7(4) . . ?
C211 C28 C27 110.6(4) . . ?
N3 C31 C32 109(2) . . ?
N3 C31 H5 109.9 . . ?
C32 C31 H5 109.9 . . ?
N3 C31 H6 109.9 . . ?
C32 C31 H6 109.9 . . ?
H5 C31 H6 108.3 . . ?
C31 C32 H7 109.5 . . ?
C31 C32 H8 109.5 . . ?
H7 C32 H8 109.5 . . ?
C31 C32 H9 109.5 . . ?
H7 C32 H9 109.5 . . ?
H8 C32 H9 109.5 . . ?
C34 C33 N3 116(2) . . ?
C34 C33 H10 108.2 . . ?
N3 C33 H10 108.2 . . ?
C34 C33 H11 108.2 . . ?
N3 C33 H11 108.2 . . ?
H10 C33 H11 107.4 . . ?
C33 C34 H12 109.5 . . ?
C33 C34 H13 109.5 . . ?
H12 C34 H13 109.5 . . ?
C33 C34 H14 109.5 . . ?
H12 C34 H14 109.5 . . ?
H13 C34 H14 109.5 . . ?
N3 C35 C36 108(5) . . ?
N3 C35 H15 110.0 . . ?
C36 C35 H15 110.0 . . ?
N3 C35 H16 110.0 . . ?
C36 C35 H16 110.0 . . ?
H15 C35 H16 108.4 . . ?
C35 C36 H17 109.5 . . ?
C35 C36 H18 109.5 . . ?
H17 C36 H18 109.5 . . ?
C35 C36 H19 109.5 . . ?
H17 C36 H19 109.5 . . ?
H18 C36 H19 109.5 . . ?
N3 C37 C38 123(2) . . ?
N3 C37 H20 106.5 . . ?
C38 C37 H20 106.5 . . ?
N3 C37 H21 106.5 . . ?
C38 C37 H21 106.5 . . ?
H20 C37 H21 106.5 . . ?
C37 C38 H22 109.5 . . ?
C37 C38 H23 109.5 . . ?
H22 C38 H23 109.5 . . ?
C37 C38 H24 109.5 . . ?
H22 C38 H24 109.5 . . ?
H23 C38 H24 109.5 . . ?
N4 C41 C42 152(3) . . ?
C41 C42 H25 109.5 . . ?
C41 C42 H26 109.5 . . ?
H25 C42 H26 109.5 . . ?
C41 C42 H27 109.5 . . ?
H25 C42 H27 109.5 . . ?
H26 C42 H27 109.5 . . ?
N5 C51 C52 163(5) . . ?
C51 C52 H28 109.5 . . ?
C51 C52 H29 109.5 . . ?
H28 C52 H29 109.5 . . ?
C51 C52 H30 109.5 . . ?
H28 C52 H30 109.5 . . ?
H29 C52 H30 109.5 . . ?
N6 C61 C62 159(7) . . ?
C61 C62 H31 109.5 . . ?
C61 C62 H32 109.5 . . ?
H31 C62 H32 109.5 . . ?
C61 C62 H33 109.5 . . ?
H31 C62 H33 109.5 . . ?
H32 C62 H33 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 Si1 121.3(10) . . ?
C76 C71 Si1 118.7(10) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H40 120.0 . . ?
C73 C72 H40 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H41 120.0 . . ?
C72 C73 H41 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H42 120.0 . . ?
C75 C74 H42 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H43 120.0 . . ?
C76 C75 H43 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H44 120.0 . . ?
C71 C76 H44 120.0 . . ?
N7 C77 C78 156(7) . . ?
C77 C78 H34 109.5 . . ?
C77 C78 H35 109.5 . . ?
H34 C78 H35 109.5 . . ?
C77 C78 H36 109.5 . . ?
H34 C78 H36 109.5 . . ?
H35 C78 H36 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 Si1 120.0(9) . . ?
C86 C81 Si1 119.9(9) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H45 120.0 . . ?
C83 C82 H45 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H46 120.0 . . ?
C84 C83 H46 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H47 120.0 . . ?
C83 C84 H47 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H48 120.0 . . ?
C86 C85 H48 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H49 120.0 . . ?
C81 C86 H49 120.0 . . ?
N8 C87 C88 150(5) . . ?
C87 C88 H37 109.5 . . ?
C87 C88 H38 109.5 . . ?
H37 C88 H38 109.5 . . ?
C87 C88 H39 109.5 . . ?
H37 C88 H39 109.5 . . ?
H38 C88 H39 109.5 . . ?
C92 C91 C94 105.6(15) . . ?
C92 C91 C93 108.2(13) . . ?
C94 C91 C93 107.8(14) . . ?
C92 C91 Si1 111.1(12) . . ?
C94 C91 Si1 114.2(12) . . ?
C93 C91 Si1 109.7(10) . . ?
C91 C92 H50 109.5 . . ?
C91 C92 H51 109.5 . . ?
H50 C92 H51 109.5 . . ?
C91 C92 H52 109.5 . . ?
H50 C92 H52 109.5 . . ?
H51 C92 H52 109.5 . . ?
C91 C93 H53 109.5 . . ?
C91 C93 H54 109.5 . . ?
H53 C93 H54 109.5 . . ?
C91 C93 H55 109.5 . . ?
H53 C93 H55 109.5 . . ?
H54 C93 H55 109.5 . . ?
C91 C94 H56 109.5 . . ?
C91 C94 H57 109.5 . . ?
H56 C94 H57 109.5 . . ?
C91 C94 H58 109.5 . . ?
H56 C94 H58 109.5 . . ?
H57 C94 H58 109.5 . . ?
C116 C111 C112 116.5(4) . . ?
C116 C111 C18 123.0(4) . . ?
C112 C111 C18 120.5(4) . . ?
C111 C112 C113 121.5(5) . . ?
C111 C112 H59 119.3 . . ?
C113 C112 H59 119.3 . . ?
C114 C113 C112 122.1(5) . . ?
C114 C113 H60 119.0 . . ?
C112 C113 H60 119.0 . . ?
C115 C114 C113 115.6(5) . . ?
C115 C114 C117 122.9(5) . . ?
C113 C114 C117 121.5(5) . . ?
C114 C115 C116 122.2(5) . . ?
C114 C115 H61 118.9 . . ?
C116 C115 H61 118.9 . . ?
C111 C116 C115 122.2(5) . . ?
C111 C116 H62 118.9 . . ?
C115 C116 H62 118.9 . . ?
C120 C117 C114 113.5(4) . . ?
C120 C117 C119 109.2(5) . . ?
C114 C117 C119 109.4(4) . . ?
C120 C117 C118 108.4(5) . . ?
C114 C117 C118 108.8(4) . . ?
C119 C117 C118 107.4(4) . . ?
C117 C118 H63 109.5 . . ?
C117 C118 H64 109.5 . . ?
H63 C118 H64 109.5 . . ?
C117 C118 H65 109.5 . . ?
H63 C118 H65 109.5 . . ?
H64 C118 H65 109.5 . . ?
C117 C119 H66 109.5 . . ?
C117 C119 H67 109.5 . . ?
H66 C119 H67 109.5 . . ?
C117 C119 H68 109.5 . . ?
H66 C119 H68 109.5 . . ?
H67 C119 H68 109.5 . . ?
C117 C120 H69 109.5 . . ?
C117 C120 H70 109.5 . . ?
H69 C120 H70 109.5 . . ?
C117 C120 H71 109.5 . . ?
H69 C120 H71 109.5 . . ?
H70 C120 H71 109.5 . . ?
C126 C121 C122 116.0(5) . . ?
C126 C121 C18 124.0(4) . . ?
C122 C121 C18 119.9(4) . . ?
C123 C122 C121 121.0(5) . . ?
C123 C122 H72 119.5 . . ?
C121 C122 H72 119.5 . . ?
C124 C123 C122 122.8(5) . . ?
C124 C123 H73 118.6 . . ?
C122 C123 H73 118.6 . . ?
C123 C124 C125 116.0(5) . . ?
C123 C124 C127 120.1(5) . . ?
C125 C124 C127 123.9(5) . . ?
C126 C125 C124 121.9(5) . . ?
C126 C125 H74 119.1 . . ?
C124 C125 H74 119.1 . . ?
C121 C126 C125 122.3(5) . . ?
C121 C126 H75 118.9 . . ?
C125 C126 H75 118.9 . . ?
C128 C127 C130 108.8(5) . . ?
C128 C127 C129 110.1(5) . . ?
C130 C127 C129 108.6(5) . . ?
C128 C127 C124 108.4(5) . . ?
C130 C127 C124 111.8(5) . . ?
C129 C127 C124 109.2(4) . . ?
C127 C128 H76 109.5 . . ?
C127 C128 H77 109.5 . . ?
H76 C128 H77 109.5 . . ?
C127 C128 H78 109.5 . . ?
H76 C128 H78 109.5 . . ?
H77 C128 H78 109.5 . . ?
C127 C129 H79 109.5 . . ?
C127 C129 H80 109.5 . . ?
H79 C129 H80 109.5 . . ?
C127 C129 H81 109.5 . . ?
H79 C129 H81 109.5 . . ?
H80 C129 H81 109.5 . . ?
C127 C130 H82 109.5 . . ?
C127 C130 H83 109.5 . . ?
H82 C130 H83 109.5 . . ?
C127 C130 H84 109.5 . . ?
H82 C130 H84 109.5 . . ?
H83 C130 H84 109.5 . . ?
C136 C131 C132 116.0(5) . . ?
C136 C131 C18 120.8(5) . . ?
C132 C131 C18 123.2(5) . . ?
C131 C132 C133 122.1(6) . . ?
C131 C132 H85 118.9 . . ?
C133 C132 H85 118.9 . . ?
C134 C133 C132 122.5(6) . . ?
C134 C133 H86 118.7 . . ?
C132 C133 H86 118.7 . . ?
C133 C134 C135 115.9(5) . . ?
C133 C134 C137 121.9(7) . . ?
C135 C134 C137 122.1(7) . . ?
C136 C135 C134 121.7(6) . . ?
C136 C135 H87 119.2 . . ?
C134 C135 H87 119.2 . . ?
C131 C136 C135 121.7(6) . . ?
C131 C136 H88 119.1 . . ?
C135 C136 H88 119.1 . . ?
C169 C137 C170 125.8(15) . . ?
C139 C137 C140 122.3(14) . . ?
C169 C137 C134 112.4(9) . . ?
C139 C137 C134 108.8(8) . . ?
C170 C137 C134 113.8(13) . . ?
C140 C137 C134 110.6(11) . . ?
C139 C137 C138 103.8(11) . . ?
C140 C137 C138 102.7(10) . . ?
C134 C137 C138 107.3(7) . . ?
C169 C137 C168 96.6(11) . . ?
C170 C137 C168 95.9(12) . . ?
C134 C137 C168 106.8(7) . . ?
C137 C138 H89 109.5 . . ?
C137 C138 H90 109.5 . . ?
H89 C138 H90 109.5 . . ?
C137 C138 H91 109.5 . . ?
H89 C138 H91 109.5 . . ?
H90 C138 H91 109.5 . . ?
C137 C139 H92 109.5 . . ?
C137 C139 H93 109.5 . . ?
H92 C139 H93 109.5 . . ?
C137 C139 H94 109.5 . . ?
H92 C139 H94 109.5 . . ?
H93 C139 H94 109.5 . . ?
C137 C140 H95 109.5 . . ?
C137 C140 H96 109.5 . . ?
H95 C140 H96 109.5 . . ?
C137 C140 H97 109.5 . . ?
H95 C140 H97 109.5 . . ?
H96 C140 H97 109.5 . . ?
C137 C168 H98 109.5 . . ?
C137 C168 H99 109.5 . . ?
H98 C168 H99 109.5 . . ?
C137 C168 H100 109.5 . . ?
H98 C168 H100 109.5 . . ?
H99 C168 H100 109.5 . . ?
C137 C169 H101 109.5 . . ?
C137 C169 H102 109.5 . . ?
H101 C169 H102 109.5 . . ?
C137 C169 H103 109.5 . . ?
H101 C169 H103 109.5 . . ?
H102 C169 H103 109.5 . . ?
C137 C170 H104 109.5 . . ?
C137 C170 H105 109.5 . . ?
H104 C170 H105 109.5 . . ?
C137 C170 H106 109.5 . . ?
H104 C170 H106 109.5 . . ?
H105 C170 H106 109.5 . . ?
C212 C211 C216 117.0(4) . . ?
C212 C211 C28 123.4(4) . . ?
C216 C211 C28 119.5(4) . . ?
C211 C212 C213 120.7(4) . . ?
C211 C212 H107 119.7 . . ?
C213 C212 H107 119.7 . . ?
C214 C213 C212 122.6(4) . . ?
C214 C213 H108 118.7 . . ?
C212 C213 H108 118.7 . . ?
C215 C214 C213 116.4(4) . . ?
C215 C214 C217 120.5(5) . . ?
C213 C214 C217 123.1(5) . . ?
C214 C215 C216 122.1(5) . . ?
C214 C215 H109 119.0 . . ?
C216 C215 H109 119.0 . . ?
C211 C216 C215 121.2(4) . . ?
C211 C216 H110 119.4 . . ?
C215 C216 H110 119.4 . . ?
C218 C217 C219 108.2(5) . . ?
C218 C217 C220 108.8(5) . . ?
C219 C217 C220 110.2(5) . . ?
C218 C217 C214 111.5(5) . . ?
C219 C217 C214 108.4(4) . . ?
C220 C217 C214 109.6(4) . . ?
C217 C218 H111 109.5 . . ?
C217 C218 H112 109.5 . . ?
H111 C218 H112 109.5 . . ?
C217 C218 H113 109.5 . . ?
H111 C218 H113 109.5 . . ?
H112 C218 H113 109.5 . . ?
C217 C219 H114 109.5 . . ?
C217 C219 H115 109.5 . . ?
H114 C219 H115 109.5 . . ?
C217 C219 H116 109.5 . . ?
H114 C219 H116 109.5 . . ?
H115 C219 H116 109.5 . . ?
C217 C220 H117 109.5 . . ?
C217 C220 H118 109.5 . . ?
H117 C220 H118 109.5 . . ?
C217 C220 H119 109.5 . . ?
H117 C220 H119 109.5 . . ?
H118 C220 H119 109.5 . . ?
C226 C221 C222 116.5(5) . . ?
C226 C221 C28 124.5(4) . . ?
C222 C221 C28 118.9(4) . . ?
C223 C222 C221 122.6(5) . . ?
C223 C222 H120 118.7 . . ?
C221 C222 H120 118.7 . . ?
C222 C223 C224 121.4(5) . . ?
C222 C223 H121 119.3 . . ?
C224 C223 H121 119.3 . . ?
C225 C224 C223 115.4(5) . . ?
C225 C224 C227 123.0(5) . . ?
C223 C224 C227 121.6(5) . . ?
C226 C225 C224 122.9(5) . . ?
C226 C225 H122 118.6 . . ?
C224 C225 H122 118.6 . . ?
C221 C226 C225 121.1(5) . . ?
C221 C226 H123 119.4 . . ?
C225 C226 H123 119.4 . . ?
C260 C227 C258 117.0(16) . . ?
C260 C227 C224 109.3(9) . . ?
C229 C227 C224 110.3(7) . . ?
C258 C227 C224 108.0(8) . . ?
C260 C227 C259 111.4(14) . . ?
C258 C227 C259 100.9(13) . . ?
C224 C227 C259 109.9(7) . . ?
C229 C227 C230 115.6(12) . . ?
C224 C227 C230 107.4(6) . . ?
C229 C227 C228 105.2(9) . . ?
C224 C227 C228 114.5(6) . . ?
C230 C227 C228 103.9(9) . . ?
C227 C228 H124 109.5 . . ?
C227 C228 H125 109.5 . . ?
H124 C228 H125 109.5 . . ?
C227 C228 H126 109.5 . . ?
H124 C228 H126 109.5 . . ?
H125 C228 H126 109.5 . . ?
C227 C229 H127 109.5 . . ?
C227 C229 H128 109.5 . . ?
H127 C229 H128 109.5 . . ?
C227 C229 H129 109.5 . . ?
H127 C229 H129 109.5 . . ?
H128 C229 H129 109.5 . . ?
C227 C230 H130 109.5 . . ?
C227 C230 H131 109.5 . . ?
H130 C230 H131 109.5 . . ?
C227 C230 H132 109.5 . . ?
H130 C230 H132 109.5 . . ?
H131 C230 H132 109.5 . . ?
C236 C231 C232 117.5(4) . . ?
C236 C231 C28 123.3(4) . . ?
C232 C231 C28 119.2(4) . . ?
C233 C232 C231 120.5(5) . . ?
C233 C232 H133 119.8 . . ?
C231 C232 H133 119.8 . . ?
C232 C233 C234 122.6(5) . . ?
C232 C233 H134 118.7 . . ?
C234 C233 H134 118.7 . . ?
C235 C234 C233 115.9(4) . . ?
C235 C234 C237 123.8(5) . . ?
C233 C234 C237 120.3(5) . . ?
C234 C235 C236 122.3(5) . . ?
C234 C235 H135 118.8 . . ?
C236 C235 H135 118.8 . . ?
C231 C236 C235 121.1(5) . . ?
C231 C236 H136 119.4 . . ?
C235 C236 H136 119.4 . . ?
C269 C237 C270 113.1(12) . . ?
C269 C237 C268 106.6(14) . . ?
C270 C237 C268 110.4(13) . . ?
C239 C237 C234 112.9(7) . . ?
C269 C237 C234 109.7(8) . . ?
C270 C237 C234 109.4(9) . . ?
C268 C237 C234 107.5(10) . . ?
C239 C237 C240 106.7(9) . . ?
C234 C237 C240 113.3(7) . . ?
C239 C237 C238 107.2(11) . . ?
C234 C237 C238 109.3(9) . . ?
C240 C237 C238 107.0(10) . . ?
C237 C238 H137 109.5 . . ?
C237 C238 H138 109.5 . . ?
H137 C238 H138 109.5 . . ?
C237 C238 H139 109.5 . . ?
H137 C238 H139 109.5 . . ?
H138 C238 H139 109.5 . . ?
C237 C239 H140 109.5 . . ?
C237 C239 H141 109.5 . . ?
H140 C239 H141 109.5 . . ?
C237 C239 H142 109.5 . . ?
H140 C239 H142 109.5 . . ?
H141 C239 H142 109.5 . . ?
C237 C240 H143 109.5 . . ?
C237 C240 H144 109.5 . . ?
H143 C240 H144 109.5 . . ?
C237 C240 H145 109.5 . . ?
H143 C240 H145 109.5 . . ?
H144 C240 H145 109.5 . . ?
C227 C258 H146 109.5 . . ?
C227 C258 H147 109.5 . . ?
H146 C258 H147 109.5 . . ?
C227 C258 H148 109.5 . . ?
H146 C258 H148 109.5 . . ?
H147 C258 H148 109.5 . . ?
C227 C259 H149 109.5 . . ?
C227 C259 H150 109.5 . . ?
H149 C259 H150 109.5 . . ?
C227 C259 H151 109.5 . . ?
H149 C259 H151 109.5 . . ?
H150 C259 H151 109.5 . . ?
C227 C260 H152 109.5 . . ?
C227 C260 H153 109.5 . . ?
H152 C260 H153 109.5 . . ?
C227 C260 H154 109.5 . . ?
H152 C260 H154 109.5 . . ?
H153 C260 H154 109.5 . . ?
C237 C268 H155 109.5 . . ?
C237 C268 H156 109.5 . . ?
H155 C268 H156 109.5 . . ?
C237 C268 H157 109.5 . . ?
H155 C268 H157 109.5 . . ?
H156 C268 H157 109.5 . . ?
C237 C269 H160 109.5 . . ?
C237 C269 H158 109.5 . . ?
H160 C269 H158 109.5 . . ?
C237 C269 H159 109.5 . . ?
H160 C269 H159 109.5 . . ?
H158 C269 H159 109.5 . . ?
C237 C270 H161 109.5 . . ?
C237 C270 H162 109.5 . . ?
H161 C270 H162 109.5 . . ?
C237 C270 H163 109.5 . . ?
H161 C270 H163 109.5 . . ?
H162 C270 H163 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
C71 Si1 O3 Mo1 57.7(18) . . . . ?
C91 Si1 O3 Mo1 -180(100) . . . . ?
C81 Si1 O3 Mo1 -57.6(18) . . . . ?
S2 Mo1 O3 Si1 151.3(17) 3_766 . . . ?
S1 Mo1 O3 Si1 60.3(18) 3_766 . . . ?
S2 Mo1 O3 Si1 -29.7(18) . . . . ?
S1 Mo1 O3 Si1 -119.6(17) . . . . ?
Mo1 S1B C11 C12 12.4(8) . . . . ?
Mo1 S1B C11 C12 -41.7(6) 3_766 . . . ?
Mo1 S1B C11 C16B -167.1(10) . . . . ?
Mo1 S1B C11 C16B 138.8(11) 3_766 . . . ?
Mo1 S1 C11 C12 -15.4(7) 3_766 . . . ?
Mo1 S1 C11 C12 34.9(7) . . . . ?
Mo1 S1 C11 C16 168.7(8) 3_766 . . . ?
Mo1 S1 C11 C16 -141.0(9) . . . . ?
C16 C11 C12 C13 0.7(14) . . . . ?
S1 C11 C12 C13 -174.9(11) . . . . ?
C16B C11 C12 C13B 2.0(14) . . . . ?
S1B C11 C12 C13B -177.6(11) . . . . ?
C16B C11 C12 S2B -179.2(9) . . . . ?
S1B C11 C12 S2B 1.2(8) . . . . ?
C16 C11 C12 S2 179.3(9) . . . . ?
S1 C11 C12 S2 3.7(8) . . . . ?
Mo1 S2B C12 C11 -13.9(6) . . . . ?
Mo1 S2B C12 C11 36.6(6) 3_766 . . . ?
Mo1 S2B C12 C13B 165.0(9) . . . . ?
Mo1 S2B C12 C13B -144.5(10) 3_766 . . . ?
Mo1 S2 C12 C13 -171.0(11) 3_766 . . . ?
Mo1 S2 C12 C13 136.0(11) . . . . ?
Mo1 S2 C12 C11 10.6(7) 3_766 . . . ?
Mo1 S2 C12 C11 -42.4(5) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
S2 C12 C13 C14 177.2(12) . . . . ?
C11 C12 C13 N2 -169.5(10) . . . . ?
S2 C12 C13 N2 12(2) . . . . ?
C27 N2 C13 C12 -156.6(11) . . . . ?
C27 N2 C13 C14 37.4(19) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
N2 C13 C14 C15 167.1(13) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C17 N1 C16 C11 -146.6(10) . . . . ?
C17 N1 C16 C15 18(2) . . . . ?
C12 C11 C16 N1 169.8(9) . . . . ?
S1 C11 C16 N1 -14.3(16) . . . . ?
C12 C11 C16 C15 4.7(18) . . . . ?
S1 C11 C16 C15 -179.4(11) . . . . ?
C14 C15 C16 N1 -172.3(13) . . . . ?
C14 C15 C16 C11 -7(2) . . . . ?
C27 N2B C13B C14B 31(2) . . . . ?
C27 N2B C13B C12 -135.3(13) . . . . ?
C11 C12 C13B N2B 169.3(11) . . . . ?
S2B C12 C13B N2B -9.5(19) . . . . ?
C11 C12 C13B C14B 2(2) . . . . ?
S2B C12 C13B C14B -177.0(13) . . . . ?
N2B C13B C14B C15B -171.7(15) . . . . ?
C12 C13B C14B C15B -5(3) . . . . ?
C13B C14B C15B C16B 3(3) . . . . ?
C14B C15B C16B C11 1(3) . . . . ?
C14B C15B C16B N1B 165.1(15) . . . . ?
C12 C11 C16B C15B -4(2) . . . . ?
S1B C11 C16B C15B 175.8(14) . . . . ?
C12 C11 C16B N1B -169.5(8) . . . . ?
S1B C11 C16B N1B 10.0(18) . . . . ?
C17 N1B C16B C15B 27(2) . . . . ?
C17 N1B C16B C11 -167.6(8) . . . . ?
C16B N1B C17 O1 -7.6(12) . . . . ?
C16B N1B C17 C18 175.2(10) . . . . ?
C16 N1 C17 O1 12.3(14) . . . . ?
C16 N1 C17 C18 -164.9(12) . . . . ?
O1 C17 C18 C131 -54.8(6) . . . . ?
N1B C17 C18 C131 122.5(5) . . . . ?
N1 C17 C18 C131 122.5(5) . . . . ?
O1 C17 C18 C111 -174.2(5) . . . . ?
N1B C17 C18 C111 3.1(6) . . . . ?
N1 C17 C18 C111 3.1(6) . . . . ?
O1 C17 C18 C121 64.2(6) . . . . ?
N1B C17 C18 C121 -118.5(5) . . . . ?
N1 C17 C18 C121 -118.5(5) . . . . ?
C13B N2B C27 O2 22.1(14) . . . . ?
C13B N2B C27 C28 -154.4(12) . . . . ?
C13 N2 C27 O2 2.4(13) . . . . ?
C13 N2 C27 C28 -174.1(11) . . . . ?
O2 C27 C28 C221 -130.0(6) . . . . ?
N2B C27 C28 C221 46.4(5) . . . . ?
N2 C27 C28 C221 46.4(5) . . . . ?
O2 C27 C28 C231 -10.9(7) . . . . ?
N2B C27 C28 C231 165.6(4) . . . . ?
N2 C27 C28 C231 165.6(4) . . . . ?
O2 C27 C28 C211 107.2(6) . . . . ?
N2B C27 C28 C211 -76.3(5) . . . . ?
N2 C27 C28 C211 -76.3(5) . . . . ?
C35 N3 C31 C32 50(3) . . . . ?
C37 N3 C31 C32 -71(3) . . . . ?
C33 N3 C31 C32 169(2) . . . . ?
C31 N3 C33 C34 166(3) . . . . ?
C35 N3 C33 C34 -73(3) . . . . ?
C37 N3 C33 C34 45(3) . . . . ?
C31 N3 C35 C36 160(6) . . . . ?
C37 N3 C35 C36 -78(6) . . . . ?
C33 N3 C35 C36 40(6) . . . . ?
C31 N3 C37 C38 -38(4) . . . . ?
C35 N3 C37 C38 -161(3) . . . . ?
C33 N3 C37 C38 82(4) . . . . ?
O3 Si1 C71 C72 -11.5(9) . . . . ?
C91 Si1 C71 C72 -127.0(9) . . . . ?
C81 Si1 C71 C72 101.4(9) . . . . ?
O3 Si1 C71 C76 170.3(7) . . . . ?
C91 Si1 C71 C76 54.8(10) . . . . ?
C81 Si1 C71 C76 -76.7(9) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
Si1 C71 C72 C73 -178.1(9) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
Si1 C71 C76 C75 178.1(8) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
Si1 C81 C82 C83 -175.4(10) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
Si1 C81 C86 C85 175.4(10) . . . . ?
O3 Si1 C91 C92 52.2(11) . . . . ?
C71 Si1 C91 C92 172.0(10) . . . . ?
C81 Si1 C91 C92 -61.0(13) . . . . ?
O3 Si1 C91 C94 171.5(13) . . . . ?
C71 Si1 C91 C94 -68.7(15) . . . . ?
C81 Si1 C91 C94 58.3(16) . . . . ?
O3 Si1 C91 C93 -67.3(11) . . . . ?
C71 Si1 C91 C93 52.5(12) . . . . ?
C81 Si1 C91 C93 179.5(10) . . . . ?
C131 C18 C111 C116 -12.2(6) . . . . ?
C121 C18 C111 C116 -134.4(5) . . . . ?
C17 C18 C111 C116 104.3(5) . . . . ?
C131 C18 C111 C112 170.4(4) . . . . ?
C121 C18 C111 C112 48.2(6) . . . . ?
C17 C18 C111 C112 -73.1(6) . . . . ?
C116 C111 C112 C113 -1.3(7) . . . . ?
C18 C111 C112 C113 176.2(4) . . . . ?
C111 C112 C113 C114 -0.2(8) . . . . ?
C112 C113 C114 C115 1.2(7) . . . . ?
C112 C113 C114 C117 -179.2(5) . . . . ?
C113 C114 C115 C116 -0.7(8) . . . . ?
C117 C114 C115 C116 179.7(5) . . . . ?
C112 C111 C116 C115 1.8(8) . . . . ?
C18 C111 C116 C115 -175.6(5) . . . . ?
C114 C115 C116 C111 -0.8(9) . . . . ?
C115 C114 C117 C120 -6.5(8) . . . . ?
C113 C114 C117 C120 173.9(5) . . . . ?
C115 C114 C117 C119 115.8(6) . . . . ?
C113 C114 C117 C119 -63.8(6) . . . . ?
C115 C114 C117 C118 -127.1(6) . . . . ?
C113 C114 C117 C118 53.2(6) . . . . ?
C131 C18 C121 C126 88.2(5) . . . . ?
C111 C18 C121 C126 -149.7(4) . . . . ?
C17 C18 C121 C126 -27.6(6) . . . . ?
C131 C18 C121 C122 -87.6(5) . . . . ?
C111 C18 C121 C122 34.4(6) . . . . ?
C17 C18 C121 C122 156.6(4) . . . . ?
C126 C121 C122 C123 0.5(7) . . . . ?
C18 C121 C122 C123 176.7(4) . . . . ?
C121 C122 C123 C124 2.0(8) . . . . ?
C122 C123 C124 C125 -2.4(8) . . . . ?
C122 C123 C124 C127 176.9(5) . . . . ?
C123 C124 C125 C126 0.2(8) . . . . ?
C127 C124 C125 C126 -179.0(5) . . . . ?
C122 C121 C126 C125 -2.7(7) . . . . ?
C18 C121 C126 C125 -178.6(5) . . . . ?
C124 C125 C126 C121 2.4(8) . . . . ?
C123 C124 C127 C128 -58.1(7) . . . . ?
C125 C124 C127 C128 121.2(6) . . . . ?
C123 C124 C127 C130 -177.9(5) . . . . ?
C125 C124 C127 C130 1.3(7) . . . . ?
C123 C124 C127 C129 61.9(6) . . . . ?
C125 C124 C127 C129 -118.9(6) . . . . ?
C111 C18 C131 C136 84.0(6) . . . . ?
C121 C18 C131 C136 -154.0(5) . . . . ?
C17 C18 C131 C136 -35.9(6) . . . . ?
C111 C18 C131 C132 -94.6(6) . . . . ?
C121 C18 C131 C132 27.3(6) . . . . ?
C17 C18 C131 C132 145.5(5) . . . . ?
C136 C131 C132 C133 -1.8(8) . . . . ?
C18 C131 C132 C133 176.9(5) . . . . ?
C131 C132 C133 C134 0.2(9) . . . . ?
C132 C133 C134 C135 2.3(9) . . . . ?
C132 C133 C134 C137 178.9(5) . . . . ?
C133 C134 C135 C136 -3.2(9) . . . . ?
C137 C134 C135 C136 -179.8(6) . . . . ?
C132 C131 C136 C135 0.9(9) . . . . ?
C18 C131 C136 C135 -177.8(5) . . . . ?
C134 C135 C136 C131 1.7(10) . . . . ?
C133 C134 C137 C169 117.0(12) . . . . ?
C135 C134 C137 C169 -66.6(13) . . . . ?
C133 C134 C137 C139 75.7(11) . . . . ?
C135 C134 C137 C139 -108.0(11) . . . . ?
C133 C134 C137 C170 -92.2(13) . . . . ?
C135 C134 C137 C170 84.2(13) . . . . ?
C133 C134 C137 C140 -61.3(13) . . . . ?
C135 C134 C137 C140 115.0(12) . . . . ?
C133 C134 C137 C138 -172.6(7) . . . . ?
C135 C134 C137 C138 3.7(9) . . . . ?
C133 C134 C137 C168 12.3(9) . . . . ?
C135 C134 C137 C168 -171.4(8) . . . . ?
C221 C28 C211 C212 -107.4(5) . . . . ?
C231 C28 C211 C212 129.6(5) . . . . ?
C27 C28 C211 C212 11.8(6) . . . . ?
C221 C28 C211 C216 73.9(5) . . . . ?
C231 C28 C211 C216 -49.1(6) . . . . ?
C27 C28 C211 C216 -166.9(4) . . . . ?
C216 C211 C212 C213 -1.3(7) . . . . ?
C28 C211 C212 C213 179.9(4) . . . . ?
C211 C212 C213 C214 0.0(8) . . . . ?
C212 C213 C214 C215 0.9(8) . . . . ?
C212 C213 C214 C217 -179.9(5) . . . . ?
C213 C214 C215 C216 -0.5(7) . . . . ?
C217 C214 C215 C216 -179.7(5) . . . . ?
C212 C211 C216 C215 1.7(7) . . . . ?
C28 C211 C216 C215 -179.5(4) . . . . ?
C214 C215 C216 C211 -0.8(8) . . . . ?
C215 C214 C217 C218 174.1(5) . . . . ?
C213 C214 C217 C218 -5.0(7) . . . . ?
C215 C214 C217 C219 -66.8(6) . . . . ?
C213 C214 C217 C219 114.1(6) . . . . ?
C215 C214 C217 C220 53.6(7) . . . . ?
C213 C214 C217 C220 -125.6(6) . . . . ?
C231 C28 C221 C226 110.5(5) . . . . ?
C211 C28 C221 C226 -11.0(6) . . . . ?
C27 C28 C221 C226 -132.5(4) . . . . ?
C231 C28 C221 C222 -71.7(5) . . . . ?
C211 C28 C221 C222 166.7(4) . . . . ?
C27 C28 C221 C222 45.3(5) . . . . ?
C226 C221 C222 C223 2.1(7) . . . . ?
C28 C221 C222 C223 -175.8(4) . . . . ?
C221 C222 C223 C224 -0.2(8) . . . . ?
C222 C223 C224 C225 -2.3(7) . . . . ?
C222 C223 C224 C227 176.2(5) . . . . ?
C223 C224 C225 C226 3.0(7) . . . . ?
C227 C224 C225 C226 -175.5(5) . . . . ?
C222 C221 C226 C225 -1.5(7) . . . . ?
C28 C221 C226 C225 176.3(4) . . . . ?
C224 C225 C226 C221 -1.1(7) . . . . ?
C225 C224 C227 C260 113.5(15) . . . . ?
C223 C224 C227 C260 -65.0(16) . . . . ?
C225 C224 C227 C229 -62.7(11) . . . . ?
C223 C224 C227 C229 118.8(11) . . . . ?
C225 C224 C227 C258 -118.3(13) . . . . ?
C223 C224 C227 C258 63.3(13) . . . . ?
C225 C224 C227 C259 -9.1(12) . . . . ?
C223 C224 C227 C259 172.4(11) . . . . ?
C225 C224 C227 C230 64.1(11) . . . . ?
C223 C224 C227 C230 -114.4(10) . . . . ?
C225 C224 C227 C228 178.9(8) . . . . ?
C223 C224 C227 C228 0.4(10) . . . . ?
C221 C28 C231 C236 -8.3(6) . . . . ?
C211 C28 C231 C236 115.7(5) . . . . ?
C27 C28 C231 C236 -124.6(5) . . . . ?
C221 C28 C231 C232 173.3(4) . . . . ?
C211 C28 C231 C232 -62.7(5) . . . . ?
C27 C28 C231 C232 56.9(5) . . . . ?
C236 C231 C232 C233 3.6(7) . . . . ?
C28 C231 C232 C233 -177.9(4) . . . . ?
C231 C232 C233 C234 -1.4(8) . . . . ?
C232 C233 C234 C235 -1.8(7) . . . . ?
C232 C233 C234 C237 176.4(5) . . . . ?
C233 C234 C235 C236 2.8(7) . . . . ?
C237 C234 C235 C236 -175.3(5) . . . . ?
C232 C231 C236 C235 -2.6(7) . . . . ?
C28 C231 C236 C235 179.0(4) . . . . ?
C234 C235 C236 C231 -0.6(8) . . . . ?
C235 C234 C237 C239 -111.1(13) . . . . ?
C233 C234 C237 C239 70.9(14) . . . . ?
C235 C234 C237 C269 -149.2(16) . . . . ?
C233 C234 C237 C269 32.9(16) . . . . ?
C235 C234 C237 C270 -24.6(16) . . . . ?
C233 C234 C237 C270 157.4(15) . . . . ?
C235 C234 C237 C268 95.3(17) . . . . ?
C233 C234 C237 C268 -82.6(17) . . . . ?
C235 C234 C237 C240 10.3(12) . . . . ?
C233 C234 C237 C240 -167.6(11) . . . . ?
C235 C234 C237 C238 129.6(12) . . . . ?
C233 C234 C237 C238 -48.3(13) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.067
# start Validation Reply Form
_vrf_PLAT223_1-5CH3CN-2H2O       
;
PROBLEM: Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...        6.2 Ratio 
RESPONSE: The solvent molecules were highly disordered depending the positions.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    'Air-sensitive, Efflorescent'
####################################################################### 
# 
# 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_3-7/2(CH3CN)-5/2(H2O)
_database_code_depnum_ccdc_archive 'CCDC 1041818'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_audit_creation_date             2014-11-27
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
(NEt4)[WO(OSitBuPh2)[S2C6H2[NHCOC(C6H4tBu)3]2}2]-7/2(CH3CN)-5/2(H2O)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C171 H218.5 N8.5 O8.5 S4 Si W'
_chemical_formula_sum            'C171 H218.50 N8.50 O8.50 S4 Si W'
_chemical_formula_weight         2869.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.246(3)
_cell_length_b                   20.495(4)
_cell_length_c                   26.099(4)
_cell_angle_alpha                93.493(7)
_cell_angle_beta                 104.138(7)
_cell_angle_gamma                90.070(6)
_cell_volume                     9445(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.57

_exptl_crystal_description       platelet
_exptl_crystal_colour            dark-purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            72482
_diffrn_reflns_av_R_equivalents  0.2138
_diffrn_reflns_av_sigmaI/netI    0.4241
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             33198
_reflns_number_gt                8375
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'PATTY (Beurskens, P.T. et al., 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         33198
_refine_ls_number_parameters     1790
_refine_ls_number_restraints     1847
_refine_ls_R_factor_all          0.2707
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.95433(3) 0.66776(3) 0.715142(18) 0.0825(2) Uani 1 1 d U . .
S1 S 1.08967(19) 0.64639(15) 0.76079(10) 0.0841(11) Uani 1 1 d U . .
S2 S 1.01410(19) 0.75458(15) 0.68713(10) 0.0835(11) Uani 1 1 d U . .
S3 S 0.9474(2) 0.72971(15) 0.79863(11) 0.0873(12) Uani 1 1 d U . .
S4 S 0.91525(18) 0.58015(14) 0.75964(10) 0.0813(11) Uani 1 1 d U . .
Si1 Si 0.9793(2) 0.55099(17) 0.62019(13) 0.0921(13) Uani 1 1 d U . .
O1 O 1.3781(6) 0.6596(6) 0.7932(5) 0.202(6) Uani 1 1 d U . .
O2 O 1.2111(5) 0.9198(4) 0.6635(3) 0.104(3) Uani 1 1 d U . .
O3 O 0.9058(8) 0.7548(4) 0.9854(4) 0.199(6) Uani 1 1 d U . .
O4 O 0.7203(4) 0.5050(4) 0.7932(3) 0.113(4) Uani 1 1 d U . .
O5 O 0.8746(4) 0.7026(3) 0.6792(2) 0.083(2) Uani 1 1 d U . .
O6 O 0.9582(4) 0.5945(3) 0.6699(2) 0.088(2) Uani 1 1 d U . .
O7 O 0.5428(11) 0.4568(9) 0.7760(8) 0.161(8) Uani 0.50 1 d PU A 2
O8 O 0.3065(10) 0.1646(8) 0.8562(7) 0.356(9) Uani 1 1 d U . .
O9 O 0.6703(11) 0.0646(9) 0.2020(6) 0.369(9) Uani 1 1 d U . .
N1 N 1.2559(5) 0.6547(4) 0.7951(3) 0.090(3) Uani 1 1 d U . .
H1 H 1.2242 0.6341 0.8094 0.108 Uiso 1 1 calc R . .
N2 N 1.1213(6) 0.8411(5) 0.6533(3) 0.086(3) Uani 1 1 d U . .
H2 H 1.0746 0.8316 0.6356 0.103 Uiso 1 1 calc R . .
N3 N 0.9059(5) 0.7640(4) 0.8996(3) 0.079(3) Uani 1 1 d U . .
H3 H 0.9121 0.7921 0.8768 0.094 Uiso 1 1 calc R . .
N4 N 0.8445(5) 0.5018(4) 0.8276(3) 0.074(3) Uani 1 1 d U . .
H4 H 0.8829 0.4753 0.8358 0.089 Uiso 1 1 calc R . .
N5 N 0.7010(12) 0.7455(10) 0.7544(8) 0.529(10) Uani 1 1 d DU . .
N6 N 0.1341(10) 0.7705(10) 0.8720(7) 0.262(9) Uani 1 1 d DU . .
N7 N 0.3638(18) 0.7448(11) 0.6109(10) 0.418(12) Uani 1 1 d DU . .
N8 N 0.536(2) 0.5344(12) 0.7254(15) 0.284(15) Uani 0.50 1 d PDU B 1
N10 N 0.5934(19) 0.1527(11) 0.7059(10) 0.443(15) Uani 1 1 d DU . .
C11 C 1.1438(7) 0.7078(6) 0.7418(3) 0.080(3) Uani 1 1 d U . .
C12 C 1.1138(7) 0.7544(6) 0.7080(4) 0.078(3) Uani 1 1 d U . .
C13 C 1.1576(8) 0.7940(6) 0.6906(4) 0.079(3) Uani 1 1 d U . .
C14 C 1.2358(7) 0.7985(5) 0.7093(4) 0.090(3) Uani 1 1 d U . .
H5 H 1.2641 0.8323 0.6992 0.108 Uiso 1 1 calc R . .
C15 C 1.2731(8) 0.7495(6) 0.7449(5) 0.101(4) Uani 1 1 d U . .
H6 H 1.3265 0.7479 0.7577 0.121 Uiso 1 1 calc R . .
C16 C 1.2237(8) 0.7054(6) 0.7586(4) 0.082(3) Uani 1 1 d U . .
C17 C 1.3306(9) 0.6363(8) 0.8092(5) 0.099(4) Uani 1 1 d U . .
C18 C 1.3375(7) 0.5717(6) 0.8401(4) 0.083(3) Uani 1 1 d U C .
C27 C 1.1515(8) 0.8983(7) 0.6425(5) 0.080(4) Uani 1 1 d U . .
C28 C 1.0974(8) 0.9348(6) 0.5942(4) 0.087(3) Uani 1 1 d U . .
C31 C 0.9050(6) 0.6781(5) 0.8312(4) 0.069(3) Uani 1 1 d U . .
C32 C 0.8912(6) 0.6138(5) 0.8159(3) 0.063(3) Uani 1 1 d U . .
C33 C 0.8563(6) 0.5719(5) 0.8420(4) 0.062(3) Uani 1 1 d U . .
C34 C 0.8325(7) 0.5957(5) 0.8875(4) 0.083(4) Uani 1 1 d U . .
H7 H 0.8049 0.5679 0.9041 0.100 Uiso 1 1 calc R . .
C35 C 0.8498(6) 0.6591(5) 0.9074(4) 0.073(3) Uani 1 1 d U . .
H8 H 0.8370 0.6745 0.9392 0.087 Uiso 1 1 calc R . .
C36 C 0.8863(7) 0.7010(6) 0.8806(4) 0.071(3) Uani 1 1 d U . .
C37 C 0.9166(10) 0.7864(7) 0.9510(6) 0.118(5) Uani 1 1 d U . .
C38 C 0.9360(9) 0.8640(6) 0.9633(5) 0.103(3) Uani 1 1 d U . .
C47 C 0.7778(8) 0.4777(6) 0.8027(4) 0.070(3) Uani 1 1 d U . .
C48 C 0.7865(7) 0.4008(5) 0.7893(4) 0.075(3) Uani 1 1 d U . .
C51 C 0.6966(15) 0.7956(10) 0.7068(9) 0.543(11) Uani 1 1 d DU . .
H9 H 0.6810 0.7703 0.6723 0.652 Uiso 1 1 calc R . .
H10 H 0.6571 0.8282 0.7084 0.652 Uiso 1 1 calc R . .
C52 C 0.7733(14) 0.8329(12) 0.7096(9) 0.436(12) Uani 1 1 d DU . .
H11 H 0.7663 0.8618 0.6803 0.523 Uiso 1 1 calc R . .
H12 H 0.8125 0.8011 0.7070 0.523 Uiso 1 1 calc R . .
H13 H 0.7886 0.8590 0.7433 0.523 Uiso 1 1 calc R . .
C53 C 0.7449(9) 0.6854(11) 0.7427(8) 0.528(12) Uani 1 1 d DU . .
H14 H 0.7509 0.6566 0.7725 0.634 Uiso 1 1 calc R . .
H15 H 0.7960 0.6996 0.7409 0.634 Uiso 1 1 calc R . .
C54 C 0.7060(14) 0.6441(10) 0.6890(9) 0.440(14) Uani 1 1 d DU . .
H16 H 0.7372 0.6064 0.6844 0.528 Uiso 1 1 calc R . .
H17 H 0.7012 0.6717 0.6591 0.528 Uiso 1 1 calc R . .
H18 H 0.6558 0.6288 0.6907 0.528 Uiso 1 1 calc R . .
C55 C 0.6130(11) 0.7228(12) 0.7475(11) 0.538(11) Uani 1 1 d DU . .
H19 H 0.5825 0.7606 0.7547 0.646 Uiso 1 1 calc R . .
H20 H 0.5912 0.7041 0.7111 0.646 Uiso 1 1 calc R . .
C56 C 0.6137(14) 0.6700(14) 0.7885(11) 0.521(15) Uani 1 1 d DU . .
H21 H 0.5619 0.6546 0.7856 0.625 Uiso 1 1 calc R . .
H22 H 0.6351 0.6892 0.8243 0.625 Uiso 1 1 calc R . .
H23 H 0.6445 0.6331 0.7811 0.625 Uiso 1 1 calc R . .
C57 C 0.7306(15) 0.7814(12) 0.8082(7) 0.549(12) Uani 1 1 d DU . .
H24 H 0.7778 0.8039 0.8064 0.658 Uiso 1 1 calc R . .
H25 H 0.7457 0.7471 0.8336 0.658 Uiso 1 1 calc R . .
C58 C 0.6869(18) 0.8321(15) 0.8352(10) 0.530(16) Uani 1 1 d DU . .
H26 H 0.7179 0.8462 0.8704 0.636 Uiso 1 1 calc R . .
H27 H 0.6396 0.8123 0.8386 0.636 Uiso 1 1 calc R . .
H28 H 0.6755 0.8701 0.8136 0.636 Uiso 1 1 calc R . .
C61 C 0.1992(11) 0.7780(12) 0.8917(9) 0.242(10) Uani 1 1 d DU . .
C62 C 0.2790(10) 0.7919(8) 0.8922(6) 0.217(8) Uani 1 1 d DU . .
H29 H 0.2974 0.7571 0.8713 0.261 Uiso 1 1 calc R . .
H30 H 0.3098 0.7938 0.9287 0.261 Uiso 1 1 calc R . .
H31 H 0.2826 0.8338 0.8768 0.261 Uiso 1 1 calc R . .
C71 C 0.359(2) 0.8010(12) 0.6024(11) 0.389(12) Uani 1 1 d DU . .
C72 C 0.3774(16) 0.8719(11) 0.6197(10) 0.405(13) Uani 1 1 d DU . .
H32 H 0.3526 0.8994 0.5913 0.486 Uiso 1 1 calc R . .
H33 H 0.4323 0.8791 0.6276 0.486 Uiso 1 1 calc R . .
H34 H 0.3594 0.8833 0.6515 0.486 Uiso 1 1 calc R . .
C81 C 0.529(3) 0.4780(13) 0.7161(17) 0.234(16) Uani 0.50 1 d PDU B 1
C82 C 0.5308(14) 0.4119(11) 0.6918(13) 0.250(16) Uani 0.50 1 d PDU B 1
H35 H 0.5199 0.3799 0.7155 0.301 Uiso 0.50 1 calc PR B 1
H36 H 0.5810 0.4038 0.6856 0.301 Uiso 0.50 1 calc PR B 1
H37 H 0.4927 0.4076 0.6579 0.301 Uiso 0.50 1 calc PR B 1
C101 C 0.580(2) 0.1940(13) 0.6752(10) 0.374(15) Uani 1 1 d DU . .
C102 C 0.5490(17) 0.2573(11) 0.6558(9) 0.429(17) Uani 1 1 d DU . .
H38 H 0.5452 0.2577 0.6178 0.514 Uiso 1 1 calc R . .
H39 H 0.5825 0.2931 0.6745 0.514 Uiso 1 1 calc R . .
H40 H 0.4987 0.2629 0.6625 0.514 Uiso 1 1 calc R . .
C111 C 1.2773(7) 0.5666(6) 0.8708(5) 0.079(3) Uani 1 1 d U . .
C112 C 1.2752(7) 0.6075(7) 0.9162(4) 0.112(4) Uani 1 1 d U . .
H41 H 1.3161 0.6375 0.9299 0.134 Uiso 1 1 calc R . .
C113 C 1.2184(9) 0.6064(8) 0.9416(5) 0.123(5) Uani 1 1 d U . .
H42 H 1.2231 0.6341 0.9728 0.147 Uiso 1 1 calc R . .
C114 C 1.1546(8) 0.5678(6) 0.9247(5) 0.090(4) Uani 1 1 d U . .
C115 C 1.1531(7) 0.5286(6) 0.8794(5) 0.107(4) Uani 1 1 d U . .
H43 H 1.1108 0.5005 0.8646 0.128 Uiso 1 1 calc R . .
C116 C 1.2136(8) 0.5299(6) 0.8552(5) 0.091(4) Uani 1 1 d U . .
H44 H 1.2092 0.5017 0.8243 0.110 Uiso 1 1 calc R . .
C117 C 1.0917(8) 0.5724(7) 0.9521(5) 0.102(4) Uani 1 1 d U . .
C118 C 1.0687(8) 0.6453(6) 0.9535(5) 0.145(5) Uani 1 1 d U . .
H45 H 1.0274 0.6505 0.9713 0.175 Uiso 1 1 calc R . .
H46 H 1.0521 0.6592 0.9173 0.175 Uiso 1 1 calc R . .
H47 H 1.1122 0.6722 0.9730 0.175 Uiso 1 1 calc R . .
C119 C 1.0218(7) 0.5276(6) 0.9228(5) 0.120(4) Uani 1 1 d U . .
H48 H 0.9819 0.5320 0.9420 0.144 Uiso 1 1 calc R . .
H49 H 1.0374 0.4819 0.9216 0.144 Uiso 1 1 calc R . .
H50 H 1.0025 0.5410 0.8866 0.144 Uiso 1 1 calc R . .
C120 C 1.1225(6) 0.5538(6) 1.0104(4) 0.121(5) Uani 1 1 d U . .
H51 H 1.0817 0.5566 1.0288 0.145 Uiso 1 1 calc R . .
H52 H 1.1636 0.5841 1.0284 0.145 Uiso 1 1 calc R . .
H53 H 1.1414 0.5091 1.0107 0.145 Uiso 1 1 calc R . .
C121 C 1.4131(7) 0.5746(7) 0.8795(5) 0.085(4) Uani 1 1 d U . .
C122 C 1.4468(11) 0.6303(13) 0.9020(10) 0.110(8) Uani 0.50 1 d PU C 1
H54 H 1.4153 0.6671 0.8946 0.132 Uiso 0.50 1 calc PR C 1
C123 C 1.5143(15) 0.6457(13) 0.9324(9) 0.111(8) Uani 0.50 1 d PU C 1
H55 H 1.5300 0.6892 0.9449 0.134 Uiso 0.50 1 calc PR C 1
C124 C 1.5635(8) 0.5882(7) 0.9454(5) 0.089(4) Uani 1 1 d U . .
C125 C 1.5379(12) 0.5287(14) 0.9236(9) 0.107(8) Uani 0.50 1 d PU C 1
H56 H 1.5660 0.4898 0.9299 0.128 Uiso 0.50 1 calc PR C 1
C126 C 1.4727(12) 0.5307(11) 0.8939(9) 0.099(8) Uani 0.50 1 d PU C 1
H57 H 1.4593 0.4895 0.8752 0.119 Uiso 0.50 1 calc PR C 1
C127 C 1.6424(9) 0.5944(7) 0.9806(6) 0.116(4) Uani 1 1 d U C .
C128 C 1.6820(8) 0.6543(8) 0.9665(6) 0.201(7) Uani 1 1 d U . .
H58 H 1.6523 0.6933 0.9701 0.241 Uiso 1 1 calc R C .
H59 H 1.6868 0.6480 0.9299 0.241 Uiso 1 1 calc R . .
H60 H 1.7324 0.6598 0.9905 0.241 Uiso 1 1 calc R . .
C129 C 1.6429(7) 0.6024(8) 1.0382(5) 0.183(6) Uani 1 1 d U . .
H61 H 1.6114 0.6394 1.0441 0.220 Uiso 1 1 calc R C .
H62 H 1.6948 0.6105 1.0592 0.220 Uiso 1 1 calc R . .
H63 H 1.6228 0.5624 1.0489 0.220 Uiso 1 1 calc R . .
C130 C 1.6903(8) 0.5396(8) 0.9741(6) 0.212(7) Uani 1 1 d U . .
H64 H 1.6914 0.5331 0.9367 0.254 Uiso 1 1 calc R C .
H65 H 1.6702 0.5000 0.9853 0.254 Uiso 1 1 calc R . .
H66 H 1.7417 0.5487 0.9957 0.254 Uiso 1 1 calc R . .
C131 C 1.3328(7) 0.5090(6) 0.8021(5) 0.089(4) Uani 1 1 d U . .
C132 C 1.3224(8) 0.5149(7) 0.7488(5) 0.137(5) Uani 1 1 d U C .
H71 H 1.3159 0.5571 0.7353 0.164 Uiso 1 1 calc R . .
C133 C 1.3211(10) 0.4619(8) 0.7154(5) 0.160(6) Uani 1 1 d U . .
H72 H 1.3154 0.4677 0.6788 0.192 Uiso 1 1 calc R C .
C134 C 1.3277(9) 0.4024(8) 0.7320(7) 0.133(5) Uani 1 1 d DU C .
C135 C 1.3379(9) 0.3966(7) 0.7824(6) 0.148(6) Uani 1 1 d U . .
H73 H 1.3455 0.3544 0.7957 0.177 Uiso 1 1 calc R C .
C136 C 1.3381(7) 0.4501(6) 0.8171(5) 0.126(5) Uani 1 1 d U C .
H74 H 1.3422 0.4432 0.8533 0.151 Uiso 1 1 calc R . .
C137 C 1.3253(10) 0.3399(9) 0.6953(7) 0.177(6) Uani 1 1 d DU . .
C138 C 1.3347(11) 0.3534(8) 0.6411(6) 0.245(8) Uani 1 1 d U C .
H75 H 1.2989 0.3869 0.6260 0.294 Uiso 1 1 calc R . .
H76 H 1.3247 0.3131 0.6181 0.294 Uiso 1 1 calc R . .
H77 H 1.3864 0.3689 0.6440 0.294 Uiso 1 1 calc R . .
C139 C 1.2474(10) 0.3117(8) 0.6831(7) 0.249(8) Uani 1 1 d DU C .
H78 H 1.2347 0.3012 0.7160 0.299 Uiso 1 1 calc R . .
H79 H 1.2446 0.2718 0.6600 0.299 Uiso 1 1 calc R . .
H80 H 1.2116 0.3435 0.6651 0.299 Uiso 1 1 calc R . .
C140 C 1.3808(11) 0.2904(8) 0.7133(6) 0.253(9) Uani 1 1 d DU C .
H81 H 1.3794 0.2796 0.7491 0.304 Uiso 1 1 calc R . .
H82 H 1.4313 0.3071 0.7136 0.304 Uiso 1 1 calc R . .
H83 H 1.3692 0.2511 0.6893 0.304 Uiso 1 1 calc R . .
C142 C 1.4657(15) 0.5842(13) 0.8650(9) 0.095(7) Uani 0.50 1 d PU C 2
H67 H 1.4551 0.5888 0.8279 0.114 Uiso 0.50 1 calc PR C 2
C143 C 1.5494(14) 0.5913(14) 0.8919(9) 0.105(7) Uani 0.50 1 d PU C 2
H68 H 1.5876 0.5972 0.8734 0.127 Uiso 0.50 1 calc PR C 2
C145 C 1.5055(11) 0.5665(11) 0.9631(8) 0.082(6) Uani 0.50 1 d PU C 2
H69 H 1.5137 0.5549 0.9987 0.098 Uiso 0.50 1 calc PR C 2
C146 C 1.4403(11) 0.5614(13) 0.9328(10) 0.105(7) Uani 0.50 1 d PU C 2
H70 H 1.4028 0.5459 0.9489 0.126 Uiso 0.50 1 calc PR C 2
C211 C 1.0252(8) 0.8957(6) 0.5711(5) 0.088(3) Uani 1 1 d U . .
C212 C 1.0048(7) 0.8634(6) 0.5156(5) 0.107(4) Uani 1 1 d U . .
H84 H 1.0384 0.8682 0.4934 0.129 Uiso 1 1 calc R . .
C213 C 0.9424(10) 0.8290(8) 0.4973(6) 0.127(5) Uani 1 1 d U . .
H85 H 0.9342 0.8120 0.4616 0.152 Uiso 1 1 calc R . .
C214 C 0.8880(10) 0.8143(7) 0.5220(6) 0.111(4) Uani 1 1 d U . .
C215 C 0.9002(8) 0.8438(7) 0.5752(5) 0.117(4) Uani 1 1 d U . .
H86 H 0.8638 0.8387 0.5952 0.140 Uiso 1 1 calc R . .
C216 C 0.9648(8) 0.8787(5) 0.5960(5) 0.090(4) Uani 1 1 d U . .
H87 H 0.9718 0.8945 0.6319 0.108 Uiso 1 1 calc R . .
C217 C 0.8178(10) 0.7745(7) 0.5032(6) 0.119(4) Uani 1 1 d U . .
C218 C 0.8441(8) 0.7093(6) 0.4843(5) 0.150(6) Uani 1 1 d U . .
H88 H 0.8004 0.6797 0.4711 0.180 Uiso 1 1 calc R . .
H89 H 0.8795 0.6901 0.5139 0.180 Uiso 1 1 calc R . .
H90 H 0.8693 0.7158 0.4559 0.180 Uiso 1 1 calc R . .
C219 C 0.7678(8) 0.7638(7) 0.5403(6) 0.158(5) Uani 1 1 d U . .
H91 H 0.7241 0.7364 0.5219 0.189 Uiso 1 1 calc R . .
H92 H 0.7502 0.8061 0.5518 0.189 Uiso 1 1 calc R . .
H93 H 0.7964 0.7421 0.5712 0.189 Uiso 1 1 calc R . .
C220 C 0.7660(7) 0.8088(6) 0.4560(4) 0.143(5) Uani 1 1 d U . .
H94 H 0.7191 0.7833 0.4426 0.172 Uiso 1 1 calc R . .
H95 H 0.7924 0.8118 0.4277 0.172 Uiso 1 1 calc R . .
H96 H 0.7542 0.8528 0.4682 0.172 Uiso 1 1 calc R . .
C221 C 1.0724(8) 1.0008(6) 0.6173(4) 0.084(4) Uani 1 1 d U . .
C222 C 1.0082(7) 1.0275(5) 0.5937(4) 0.089(4) Uani 1 1 d U . .
H97 H 0.9754 1.0040 0.5645 0.107 Uiso 1 1 calc R . .
C223 C 0.9868(8) 1.0890(5) 0.6103(4) 0.102(5) Uani 1 1 d U . .
H98 H 0.9391 1.1055 0.5931 0.123 Uiso 1 1 calc R . .
C224 C 1.0327(8) 1.1257(6) 0.6503(5) 0.092(4) Uani 1 1 d U . .
C225 C 1.1039(8) 1.0983(6) 0.6741(4) 0.099(4) Uani 1 1 d U . .
H99 H 1.1389 1.1221 0.7020 0.119 Uiso 1 1 calc R . .
C226 C 1.1214(8) 1.0363(6) 0.6559(5) 0.106(5) Uani 1 1 d U . .
H100 H 1.1694 1.0186 0.6711 0.128 Uiso 1 1 calc R . .
C227 C 1.0107(9) 1.1959(7) 0.6662(5) 0.128(5) Uani 1 1 d DU . .
C228 C 0.9694(11) 1.1877(7) 0.7077(6) 0.234(7) Uani 1 1 d DU . .
H101 H 0.9272 1.1567 0.6942 0.281 Uiso 1 1 calc R . .
H102 H 0.9499 1.2300 0.7173 0.281 Uiso 1 1 calc R . .
H103 H 1.0038 1.1711 0.7389 0.281 Uiso 1 1 calc R . .
C229 C 0.9513(9) 1.2261(6) 0.6236(5) 0.202(7) Uani 1 1 d U . .
H104 H 0.9067 1.1972 0.6131 0.242 Uiso 1 1 calc R . .
H105 H 0.9718 1.2323 0.5928 0.242 Uiso 1 1 calc R . .
H106 H 0.9370 1.2686 0.6373 0.242 Uiso 1 1 calc R . .
C230 C 1.0734(10) 1.2400(7) 0.6809(7) 0.220(7) Uani 1 1 d U . .
H107 H 1.0972 1.2425 0.6512 0.264 Uiso 1 1 calc R . .
H108 H 1.1102 1.2245 0.7115 0.264 Uiso 1 1 calc R . .
H109 H 1.0562 1.2834 0.6901 0.264 Uiso 1 1 calc R . .
C231 C 1.1447(8) 0.9432(6) 0.5561(4) 0.088(3) Uani 1 1 d U . .
C232 C 1.1427(8) 0.9986(6) 0.5310(5) 0.103(4) Uani 1 1 d U . .
H110 H 1.1108 1.0327 0.5383 0.124 Uiso 1 1 calc R . .
C233 C 1.1868(8) 1.0078(6) 0.4939(4) 0.103(4) Uani 1 1 d U . .
H111 H 1.1908 1.0497 0.4811 0.123 Uiso 1 1 calc R . .
C234 C 1.2224(10) 0.9569(8) 0.4772(7) 0.152(5) Uani 1 1 d U . .
C235 C 1.2208(10) 0.8994(7) 0.5023(5) 0.142(6) Uani 1 1 d U . .
H112 H 1.2458 0.8627 0.4909 0.170 Uiso 1 1 calc R . .
C236 C 1.1865(7) 0.8918(6) 0.5413(5) 0.125(5) Uani 1 1 d U . .
H113 H 1.1905 0.8521 0.5587 0.150 Uiso 1 1 calc R . .
C237 C 1.2722(11) 0.9676(9) 0.4402(7) 0.215(7) Uani 1 1 d DU . .
C238 C 1.3556(10) 0.9499(10) 0.4551(8) 0.330(9) Uani 1 1 d DU . .
H114 H 1.3619 0.9103 0.4748 0.396 Uiso 1 1 calc R . .
H115 H 1.3849 0.9860 0.4771 0.396 Uiso 1 1 calc R . .
H116 H 1.3736 0.9421 0.4228 0.396 Uiso 1 1 calc R . .
C239 C 1.2684(11) 1.0253(8) 0.4134(7) 0.268(7) Uani 1 1 d DU . .
H117 H 1.3038 1.0230 0.3906 0.322 Uiso 1 1 calc R . .
H118 H 1.2819 1.0628 0.4392 0.322 Uiso 1 1 calc R . .
H119 H 1.2170 1.0303 0.3918 0.322 Uiso 1 1 calc R . .
C240 C 1.2504(11) 0.9132(8) 0.3923(7) 0.295(8) Uani 1 1 d DU . .
H120 H 1.2542 0.8697 0.4064 0.355 Uiso 1 1 calc R . .
H121 H 1.2851 0.9167 0.3693 0.355 Uiso 1 1 calc R . .
H122 H 1.1985 0.9198 0.3720 0.355 Uiso 1 1 calc R . .
C311 C 0.9664(9) 0.8940(6) 0.9190(5) 0.096(4) Uani 1 1 d U . .
C312 C 1.0411(9) 0.9125(6) 0.9247(5) 0.109(4) Uani 1 1 d U . .
H123 H 1.0764 0.9067 0.9574 0.131 Uiso 1 1 calc R . .
C313 C 1.0654(9) 0.9385(6) 0.8849(5) 0.119(4) Uani 1 1 d U . .
H124 H 1.1163 0.9537 0.8915 0.143 Uiso 1 1 calc R . .
C314 C 1.0180(10) 0.9434(7) 0.8354(6) 0.103(4) Uani 1 1 d U . .
C315 C 0.9438(10) 0.9260(7) 0.8272(5) 0.118(5) Uani 1 1 d U . .
H125 H 0.9098 0.9313 0.7938 0.142 Uiso 1 1 calc R . .
C316 C 0.9184(8) 0.9007(5) 0.8677(5) 0.110(4) Uani 1 1 d U . .
H126 H 0.8669 0.8872 0.8610 0.131 Uiso 1 1 calc R . .
C317 C 1.0525(10) 0.9724(7) 0.7909(6) 0.129(5) Uani 1 1 d U . .
C318 C 1.1068(9) 0.9272(7) 0.7776(5) 0.168(6) Uani 1 1 d U . .
H127 H 1.0821 0.8846 0.7657 0.201 Uiso 1 1 calc R . .
H128 H 1.1484 0.9224 0.8089 0.201 Uiso 1 1 calc R . .
H129 H 1.1266 0.9440 0.7492 0.201 Uiso 1 1 calc R . .
C319 C 0.9857(8) 0.9822(6) 0.7423(5) 0.160(6) Uani 1 1 d U . .
H130 H 0.9505 1.0136 0.7524 0.193 Uiso 1 1 calc R . .
H131 H 0.9594 0.9403 0.7302 0.193 Uiso 1 1 calc R . .
H132 H 1.0052 0.9989 0.7138 0.193 Uiso 1 1 calc R . .
C320 C 1.0863(8) 1.0409(6) 0.8102(5) 0.143(5) Uani 1 1 d U . .
H133 H 1.0472 1.0692 0.8187 0.171 Uiso 1 1 calc R . .
H134 H 1.1057 1.0595 0.7822 0.171 Uiso 1 1 calc R . .
H135 H 1.1278 1.0377 0.8419 0.171 Uiso 1 1 calc R . .
C321 C 1.0004(8) 0.8652(6) 1.0143(5) 0.091(4) Uani 1 1 d U . .
C322 C 1.0612(8) 0.8204(6) 1.0219(5) 0.117(5) Uani 1 1 d U . .
H136 H 1.0613 0.7865 0.9954 0.141 Uiso 1 1 calc R . .
C323 C 1.1171(8) 0.8248(6) 1.0647(5) 0.106(5) Uani 1 1 d U . .
H137 H 1.1594 0.7974 1.0660 0.128 Uiso 1 1 calc R . .
C324 C 1.1175(8) 0.8673(6) 1.1077(5) 0.096(4) Uani 1 1 d U . .
C325 C 1.0553(7) 0.9104(5) 1.1010(5) 0.092(4) Uani 1 1 d U . .
H138 H 1.0539 0.9417 1.1291 0.110 Uiso 1 1 calc R . .
C326 C 0.9998(8) 0.9095(6) 1.0581(4) 0.103(5) Uani 1 1 d U . .
H139 H 0.9590 0.9386 1.0563 0.124 Uiso 1 1 calc R . .
C327 C 1.1830(9) 0.8723(7) 1.1574(6) 0.118(5) Uani 1 1 d U . .
C328 C 1.2488(8) 0.8313(7) 1.1505(5) 0.177(6) Uani 1 1 d U . .
H140 H 1.2699 0.8485 1.1228 0.212 Uiso 1 1 calc R . .
H141 H 1.2315 0.7860 1.1402 0.212 Uiso 1 1 calc R . .
H142 H 1.2877 0.8327 1.1839 0.212 Uiso 1 1 calc R . .
C329 C 1.2088(8) 0.9406(6) 1.1746(6) 0.176(6) Uani 1 1 d U . .
H143 H 1.2270 0.9600 1.1466 0.212 Uiso 1 1 calc R . .
H144 H 1.2498 0.9408 1.2069 0.212 Uiso 1 1 calc R . .
H145 H 1.1665 0.9660 1.1818 0.212 Uiso 1 1 calc R . .
C330 C 1.1549(9) 0.8426(7) 1.1995(5) 0.167(6) Uani 1 1 d U . .
H146 H 1.1382 0.7975 1.1880 0.200 Uiso 1 1 calc R . .
H147 H 1.1123 0.8678 1.2063 0.200 Uiso 1 1 calc R . .
H148 H 1.1955 0.8430 1.2319 0.200 Uiso 1 1 calc R . .
C331 C 0.8688(10) 0.9006(8) 0.9717(5) 0.107(4) Uani 1 1 d U . .
C332 C 0.8200(10) 0.8734(8) 0.9898(6) 0.143(6) Uani 1 1 d U . .
H149 H 0.8256 0.8289 0.9981 0.171 Uiso 1 1 calc R . .
C333 C 0.7564(11) 0.9084(9) 0.9981(6) 0.182(6) Uani 1 1 d U . .
H150 H 0.7195 0.8851 1.0102 0.219 Uiso 1 1 calc R . .
C334 C 0.7436(12) 0.9769(11) 0.9897(8) 0.177(7) Uani 1 1 d DU . .
C335 C 0.7989(10) 1.0026(7) 0.9724(6) 0.139(5) Uani 1 1 d U . .
H151 H 0.7969 1.0479 0.9663 0.167 Uiso 1 1 calc R . .
C336 C 0.8615(8) 0.9665(6) 0.9624(4) 0.118(4) Uani 1 1 d U . .
H152 H 0.8986 0.9879 0.9492 0.141 Uiso 1 1 calc R . .
C337 C 0.6719(12) 1.0163(13) 0.9966(9) 0.229(8) Uani 1 1 d DU . .
C338 C 0.6002(13) 0.9854(12) 0.9698(11) 0.367(11) Uani 1 1 d DU . .
H153 H 0.5946 0.9844 0.9314 0.441 Uiso 1 1 calc R . .
H154 H 0.5589 1.0103 0.9790 0.441 Uiso 1 1 calc R . .
H155 H 0.5987 0.9407 0.9807 0.441 Uiso 1 1 calc R . .
C339 C 0.6717(14) 1.0149(12) 1.0508(9) 0.345(10) Uani 1 1 d U . .
H156 H 0.7186 1.0350 1.0727 0.414 Uiso 1 1 calc R . .
H157 H 0.6679 0.9695 1.0598 0.414 Uiso 1 1 calc R . .
H158 H 0.6283 1.0393 1.0574 0.414 Uiso 1 1 calc R . .
C340 C 0.6726(13) 1.0854(11) 0.9806(8) 0.305(9) Uani 1 1 d U . .
H159 H 0.6726 1.0851 0.9430 0.366 Uiso 1 1 calc R . .
H160 H 0.7181 1.1084 1.0019 0.366 Uiso 1 1 calc R . .
H161 H 0.6276 1.1078 0.9864 0.366 Uiso 1 1 calc R . .
C411 C 0.7640(6) 0.3840(5) 0.7316(4) 0.078(4) Uani 1 1 d U . .
C412 C 0.7341(7) 0.4281(6) 0.6929(5) 0.103(5) Uani 1 1 d U . .
H162 H 0.7250 0.4717 0.7040 0.124 Uiso 1 1 calc R . .
C413 C 0.7176(8) 0.4105(6) 0.6395(5) 0.116(5) Uani 1 1 d U . .
H163 H 0.6972 0.4427 0.6156 0.139 Uiso 1 1 calc R . .
C414 C 0.7287(7) 0.3497(6) 0.6190(5) 0.088(4) Uani 1 1 d U . .
C415 C 0.7555(6) 0.3073(6) 0.6562(4) 0.086(4) Uani 1 1 d U . .
H164 H 0.7616 0.2632 0.6447 0.103 Uiso 1 1 calc R . .
C416 C 0.7744(6) 0.3232(5) 0.7090(4) 0.088(4) Uani 1 1 d U . .
H165 H 0.7963 0.2904 0.7319 0.106 Uiso 1 1 calc R . .
C417 C 0.7126(8) 0.3305(7) 0.5625(5) 0.137(5) Uani 1 1 d DU . .
C418 C 0.6891(10) 0.3799(6) 0.5285(5) 0.228(7) Uani 1 1 d DU . .
H166 H 0.6789 0.3618 0.4918 0.274 Uiso 1 1 calc R . .
H167 H 0.7288 0.4137 0.5345 0.274 Uiso 1 1 calc R . .
H168 H 0.6429 0.3991 0.5353 0.274 Uiso 1 1 calc R . .
C419 C 0.6484(8) 0.2782(7) 0.5463(5) 0.210(7) Uani 1 1 d DU . .
H169 H 0.6606 0.2415 0.5691 0.253 Uiso 1 1 calc R . .
H170 H 0.6432 0.2626 0.5093 0.253 Uiso 1 1 calc R . .
H171 H 0.6008 0.2975 0.5502 0.253 Uiso 1 1 calc R . .
C420 C 0.7735(8) 0.2949(8) 0.5474(5) 0.227(8) Uani 1 1 d DU . .
H172 H 0.7892 0.2596 0.5712 0.273 Uiso 1 1 calc R . .
H173 H 0.8165 0.3247 0.5499 0.273 Uiso 1 1 calc R . .
H174 H 0.7560 0.2763 0.5109 0.273 Uiso 1 1 calc R . .
C421 C 0.8638(7) 0.3725(5) 0.8115(4) 0.069(3) Uani 1 1 d U . .
C422 C 0.9193(6) 0.3867(5) 0.7869(4) 0.076(3) Uani 1 1 d U . .
H175 H 0.9084 0.4111 0.7562 0.091 Uiso 1 1 calc R . .
C423 C 0.9915(7) 0.3649(5) 0.8074(4) 0.083(3) Uani 1 1 d U . .
H176 H 1.0293 0.3752 0.7896 0.099 Uiso 1 1 calc R . .
C424 C 1.0134(7) 0.3290(6) 0.8524(4) 0.082(4) Uani 1 1 d U . .
C425 C 0.9581(7) 0.3187(6) 0.8764(5) 0.091(4) Uani 1 1 d U . .
H177 H 0.9708 0.2984 0.9092 0.109 Uiso 1 1 calc R . .
C426 C 0.8834(6) 0.3358(5) 0.8568(4) 0.081(3) Uani 1 1 d U . .
H178 H 0.8456 0.3229 0.8737 0.097 Uiso 1 1 calc R . .
C427 C 1.0959(7) 0.3076(6) 0.8754(5) 0.088(4) Uani 1 1 d U . .
C428 C 1.1493(6) 0.3265(6) 0.8410(4) 0.108(4) Uani 1 1 d U . .
H179 H 1.1309 0.3063 0.8051 0.129 Uiso 1 1 calc R . .
H180 H 1.2002 0.3111 0.8564 0.129 Uiso 1 1 calc R . .
H181 H 1.1506 0.3742 0.8396 0.129 Uiso 1 1 calc R . .
C429 C 1.1284(6) 0.3405(5) 0.9284(4) 0.112(4) Uani 1 1 d U . .
H182 H 1.0970 0.3303 0.9525 0.135 Uiso 1 1 calc R . .
H183 H 1.1298 0.3879 0.9254 0.135 Uiso 1 1 calc R . .
H184 H 1.1798 0.3250 0.9423 0.135 Uiso 1 1 calc R . .
C430 C 1.0951(7) 0.2321(5) 0.8780(4) 0.112(4) Uani 1 1 d U . .
H185 H 1.0733 0.2117 0.8426 0.135 Uiso 1 1 calc R . .
H186 H 1.0645 0.2200 0.9022 0.135 Uiso 1 1 calc R . .
H187 H 1.1469 0.2170 0.8909 0.135 Uiso 1 1 calc R . .
C431 C 0.7280(7) 0.3687(6) 0.8163(4) 0.076(3) Uani 1 1 d U . .
C432 C 0.7254(7) 0.3920(6) 0.8699(4) 0.099(4) Uani 1 1 d U . .
H188 H 0.7583 0.4265 0.8879 0.118 Uiso 1 1 calc R . .
C433 C 0.6743(9) 0.3634(7) 0.8950(5) 0.108(4) Uani 1 1 d U . .
H189 H 0.6758 0.3778 0.9306 0.129 Uiso 1 1 calc R . .
C434 C 0.6231(9) 0.3164(7) 0.8710(6) 0.107(4) Uani 1 1 d U . .
C435 C 0.6214(8) 0.2936(7) 0.8185(5) 0.105(4) Uani 1 1 d U . .
H190 H 0.5866 0.2603 0.8005 0.126 Uiso 1 1 calc R . .
C436 C 0.6712(7) 0.3208(6) 0.7946(5) 0.095(4) Uani 1 1 d U . .
H191 H 0.6675 0.3057 0.7589 0.114 Uiso 1 1 calc R . .
C437 C 0.5700(8) 0.2861(7) 0.8969(5) 0.120(5) Uani 1 1 d DU . .
C438 C 0.5907(11) 0.2961(9) 0.9536(6) 0.288(9) Uani 1 1 d DU . .
H192 H 0.6418 0.2799 0.9674 0.346 Uiso 1 1 calc R . .
H193 H 0.5549 0.2724 0.9685 0.346 Uiso 1 1 calc R . .
H194 H 0.5894 0.3429 0.9637 0.346 Uiso 1 1 calc R . .
C439 C 0.4941(9) 0.3104(8) 0.8795(7) 0.268(9) Uani 1 1 d DU . .
H195 H 0.4773 0.3043 0.8408 0.322 Uiso 1 1 calc R . .
H196 H 0.4937 0.3571 0.8902 0.322 Uiso 1 1 calc R . .
H197 H 0.4599 0.2864 0.8956 0.322 Uiso 1 1 calc R . .
C440 C 0.5570(10) 0.2125(6) 0.8905(6) 0.252(8) Uani 1 1 d DU . .
H198 H 0.5415 0.1988 0.8527 0.302 Uiso 1 1 calc R . .
H199 H 0.5172 0.2007 0.9077 0.302 Uiso 1 1 calc R . .
H200 H 0.6039 0.1907 0.9068 0.302 Uiso 1 1 calc R . .
C511 C 0.8937(8) 0.5460(6) 0.5668(4) 0.100(4) Uani 1 1 d U . .
C512 C 0.8868(8) 0.5198(6) 0.5153(5) 0.115(5) Uani 1 1 d U . .
H201 H 0.9311 0.5045 0.5057 0.139 Uiso 1 1 calc R . .
C513 C 0.8191(10) 0.5150(7) 0.4776(5) 0.125(5) Uani 1 1 d U . .
H202 H 0.8166 0.4953 0.4433 0.150 Uiso 1 1 calc R . .
C514 C 0.7582(9) 0.5382(7) 0.4900(6) 0.132(6) Uani 1 1 d U . .
H203 H 0.7117 0.5340 0.4638 0.158 Uiso 1 1 calc R . .
C515 C 0.7576(9) 0.5683(7) 0.5388(6) 0.142(6) Uani 1 1 d U . .
H204 H 0.7139 0.5887 0.5456 0.170 Uiso 1 1 calc R . .
C516 C 0.8250(8) 0.5668(6) 0.5768(5) 0.110(5) Uani 1 1 d U . .
H205 H 0.8249 0.5807 0.6122 0.132 Uiso 1 1 calc R . .
C521 C 1.0560(6) 0.5982(4) 0.6014(4) 0.105(3) Uani 1 1 d GU . .
C522 C 1.1296(7) 0.5996(4) 0.6328(3) 0.131(5) Uani 1 1 d GU . .
H206 H 1.1428 0.5727 0.6619 0.158 Uiso 1 1 calc R . .
C523 C 1.1837(4) 0.6404(5) 0.6215(4) 0.136(5) Uani 1 1 d GU . .
H207 H 1.2340 0.6413 0.6430 0.163 Uiso 1 1 calc R . .
C524 C 1.1644(6) 0.6798(4) 0.5789(4) 0.137(5) Uani 1 1 d GU . .
H208 H 1.2014 0.7076 0.5712 0.165 Uiso 1 1 calc R . .
C525 C 1.0908(7) 0.6784(4) 0.5475(3) 0.151(6) Uani 1 1 d GU . .
H209 H 1.0776 0.7053 0.5184 0.181 Uiso 1 1 calc R . .
C526 C 1.0366(4) 0.6376(5) 0.5588(4) 0.134(5) Uani 1 1 d GU . .
H210 H 0.9864 0.6366 0.5374 0.161 Uiso 1 1 calc R . .
C531 C 1.0050(8) 0.4660(6) 0.6441(4) 0.098(4) Uani 1 1 d U . .
C532 C 0.9318(7) 0.4315(6) 0.6510(5) 0.115(4) Uani 1 1 d U . .
H211 H 0.8929 0.4306 0.6176 0.138 Uiso 1 1 calc R . .
H212 H 0.9132 0.4556 0.6788 0.138 Uiso 1 1 calc R . .
H213 H 0.9434 0.3867 0.6611 0.138 Uiso 1 1 calc R . .
C533 C 1.0307(8) 0.4223(5) 0.6018(4) 0.151(6) Uani 1 1 d U . .
H214 H 0.9917 0.4214 0.5684 0.181 Uiso 1 1 calc R . .
H215 H 1.0388 0.3779 0.6137 0.181 Uiso 1 1 calc R . .
H216 H 1.0781 0.4399 0.5964 0.181 Uiso 1 1 calc R . .
C534 C 1.0660(7) 0.4675(5) 0.6963(4) 0.123(5) Uani 1 1 d U . .
H217 H 1.0496 0.4953 0.7232 0.148 Uiso 1 1 calc R . .
H218 H 1.1133 0.4851 0.6909 0.148 Uiso 1 1 calc R . .
H219 H 1.0740 0.4230 0.7082 0.148 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O5 1.711(6) . ?
W1 O6 1.866(5) . ?
W1 S2 2.331(4) . ?
W1 S4 2.395(3) . ?
W1 S3 2.485(3) . ?
W1 S1 2.518(3) . ?
S1 C11 1.765(14) . ?
S2 C12 1.768(13) . ?
S3 C31 1.693(12) . ?
S4 C32 1.737(9) . ?
Si1 O6 1.651(6) . ?
Si1 C511 1.820(12) . ?
Si1 C521 1.877(8) . ?
Si1 C531 1.906(12) . ?
O1 C17 1.163(16) . ?
O2 C27 1.163(14) . ?
O3 C37 1.192(15) . ?
O4 C47 1.170(11) . ?
N1 C17 1.382(14) . ?
N1 C16 1.478(12) . ?
N1 H1 0.8800 . ?
N2 C27 1.369(15) . ?
N2 C13 1.456(12) . ?
N2 H2 0.8800 . ?
N3 C37 1.358(13) . ?
N3 C36 1.369(12) . ?
N3 H3 0.8800 . ?
N4 C47 1.312(13) . ?
N4 C33 1.465(12) . ?
N4 H4 0.8800 . ?
N5 C57 1.519(17) . ?
N5 C53 1.526(17) . ?
N5 C55 1.635(17) . ?
N5 C51 1.646(17) . ?
N6 C61 1.179(10) . ?
N7 C71 1.187(10) . ?
N8 C81 1.167(10) . ?
N10 C101 1.185(10) . ?
C11 C12 1.364(13) . ?
C11 C16 1.418(15) . ?
C12 C13 1.314(16) . ?
C13 C14 1.391(15) . ?
C14 C15 1.463(13) . ?
C14 H5 0.9500 . ?
C15 C16 1.398(16) . ?
C15 H6 0.9500 . ?
C17 C18 1.580(17) . ?
C18 C121 1.504(14) . ?
C18 C111 1.516(16) . ?
C18 C131 1.565(14) . ?
C27 C28 1.620(15) . ?
C28 C231 1.484(16) . ?
C28 C211 1.515(17) . ?
C28 C221 1.563(13) . ?
C31 C32 1.359(13) . ?
C31 C36 1.463(13) . ?
C32 C33 1.375(14) . ?
C33 C34 1.420(12) . ?
C34 C35 1.378(12) . ?
C34 H7 0.9500 . ?
C35 C36 1.405(14) . ?
C35 H8 0.9500 . ?
C37 C38 1.625(17) . ?
C38 C331 1.492(16) . ?
C38 C321 1.545(15) . ?
C38 C311 1.557(17) . ?
C47 C48 1.608(14) . ?
C48 C411 1.479(12) . ?
C48 C421 1.519(13) . ?
C48 C431 1.579(16) . ?
C51 C52 1.577(18) . ?
C51 H9 0.9900 . ?
C51 H10 0.9900 . ?
C52 H11 0.9800 . ?
C52 H12 0.9800 . ?
C52 H13 0.9800 . ?
C53 C54 1.597(16) . ?
C53 H14 0.9900 . ?
C53 H15 0.9900 . ?
C54 H16 0.9800 . ?
C54 H17 0.9800 . ?
C54 H18 0.9800 . ?
C55 C56 1.564(18) . ?
C55 H19 0.9900 . ?
C55 H20 0.9900 . ?
C56 H21 0.9800 . ?
C56 H22 0.9800 . ?
C56 H23 0.9800 . ?
C57 C58 1.549(17) . ?
C57 H24 0.9900 . ?
C57 H25 0.9900 . ?
C58 H26 0.9800 . ?
C58 H27 0.9800 . ?
C58 H28 0.9800 . ?
C61 C62 1.481(10) . ?
C62 H29 0.9800 . ?
C62 H30 0.9800 . ?
C62 H31 0.9800 . ?
C71 C72 1.508(10) . ?
C72 H32 0.9800 . ?
C72 H33 0.9800 . ?
C72 H34 0.9800 . ?
C81 C82 1.465(10) . ?
C82 H35 0.9800 . ?
C82 H36 0.9800 . ?
C82 H37 0.9800 . ?
C101 C102 1.485(10) . ?
C102 H38 0.9800 . ?
C102 H39 0.9800 . ?
C102 H40 0.9800 . ?
C111 C116 1.345(16) . ?
C111 C112 1.419(13) . ?
C112 C113 1.360(16) . ?
C112 H41 0.9500 . ?
C113 C114 1.371(17) . ?
C113 H42 0.9500 . ?
C114 C115 1.383(14) . ?
C114 C117 1.492(17) . ?
C115 C116 1.400(15) . ?
C115 H43 0.9500 . ?
C116 H44 0.9500 . ?
C117 C118 1.552(14) . ?
C117 C120 1.560(13) . ?
C117 C119 1.579(16) . ?
C118 H45 0.9800 . ?
C118 H46 0.9800 . ?
C118 H47 0.9800 . ?
C119 H48 0.9800 . ?
C119 H49 0.9800 . ?
C119 H50 0.9800 . ?
C120 H51 0.9800 . ?
C120 H52 0.9800 . ?
C120 H53 0.9800 . ?
C121 C142 1.14(3) . ?
C121 C122 1.33(3) . ?
C121 C146 1.40(2) . ?
C121 C126 1.41(2) . ?
C122 C123 1.32(3) . ?
C122 H54 0.9500 . ?
C123 C124 1.49(2) . ?
C123 H55 0.9500 . ?
C124 C145 1.34(3) . ?
C124 C125 1.35(3) . ?
C124 C143 1.36(2) . ?
C124 C127 1.508(16) . ?
C125 C126 1.25(2) . ?
C125 H56 0.9500 . ?
C126 H57 0.9500 . ?
C127 C130 1.450(14) . ?
C127 C129 1.499(15) . ?
C127 C128 1.533(19) . ?
C128 H58 0.9800 . ?
C128 H59 0.9800 . ?
C128 H60 0.9800 . ?
C129 H61 0.9800 . ?
C129 H62 0.9800 . ?
C129 H63 0.9800 . ?
C130 H64 0.9800 . ?
C130 H65 0.9800 . ?
C130 H66 0.9800 . ?
C131 C136 1.288(15) . ?
C131 C132 1.370(14) . ?
C132 C133 1.349(14) . ?
C132 H71 0.9500 . ?
C133 C134 1.314(19) . ?
C133 H72 0.9500 . ?
C134 C135 1.296(17) . ?
C134 C137 1.546(14) . ?
C135 C136 1.379(13) . ?
C135 H73 0.9500 . ?
C136 H74 0.9500 . ?
C137 C140 1.451(14) . ?
C137 C139 1.487(16) . ?
C137 C138 1.51(2) . ?
C138 H75 0.9800 . ?
C138 H76 0.9800 . ?
C138 H77 0.9800 . ?
C139 H78 0.9800 . ?
C139 H79 0.9800 . ?
C139 H80 0.9800 . ?
C140 H81 0.9800 . ?
C140 H82 0.9800 . ?
C140 H83 0.9800 . ?
C142 C143 1.52(3) . ?
C142 C146 2.01(3) . ?
C142 H67 0.9500 . ?
C143 H68 0.9500 . ?
C145 C146 1.26(2) . ?
C145 H69 0.9500 . ?
C146 H70 0.9500 . ?
C211 C216 1.461(16) . ?
C211 C212 1.514(14) . ?
C212 C213 1.309(18) . ?
C212 H84 0.9500 . ?
C213 C214 1.35(2) . ?
C213 H85 0.9500 . ?
C214 C215 1.447(16) . ?
C214 C217 1.48(2) . ?
C215 C216 1.354(16) . ?
C215 H86 0.9500 . ?
C216 H87 0.9500 . ?
C217 C219 1.507(18) . ?
C217 C218 1.514(14) . ?
C217 C220 1.564(15) . ?
C218 H88 0.9800 . ?
C218 H89 0.9800 . ?
C218 H90 0.9800 . ?
C219 H91 0.9800 . ?
C219 H92 0.9800 . ?
C219 H93 0.9800 . ?
C220 H94 0.9800 . ?
C220 H95 0.9800 . ?
C220 H96 0.9800 . ?
C221 C222 1.319(13) . ?
C221 C226 1.347(14) . ?
C222 C223 1.394(11) . ?
C222 H97 0.9500 . ?
C223 C224 1.354(14) . ?
C223 H98 0.9500 . ?
C224 C225 1.428(14) . ?
C224 C227 1.553(15) . ?
C225 C226 1.395(12) . ?
C225 H99 0.9500 . ?
C226 H100 0.9500 . ?
C227 C230 1.42(2) . ?
C227 C228 1.478(15) . ?
C227 C229 1.514(16) . ?
C228 H101 0.9800 . ?
C228 H102 0.9800 . ?
C228 H103 0.9800 . ?
C229 H104 0.9800 . ?
C229 H105 0.9800 . ?
C229 H106 0.9800 . ?
C230 H107 0.9800 . ?
C230 H108 0.9800 . ?
C230 H109 0.9800 . ?
C231 C232 1.341(15) . ?
C231 C236 1.392(12) . ?
C232 C233 1.423(16) . ?
C232 H110 0.9500 . ?
C233 C234 1.336(14) . ?
C233 H111 0.9500 . ?
C234 C235 1.387(19) . ?
C234 C237 1.50(2) . ?
C235 C236 1.336(17) . ?
C235 H112 0.9500 . ?
C236 H113 0.9500 . ?
C237 C239 1.404(16) . ?
C237 C238 1.526(16) . ?
C237 C240 1.596(15) . ?
C238 H114 0.9800 . ?
C238 H115 0.9800 . ?
C238 H116 0.9800 . ?
C239 H117 0.9800 . ?
C239 H118 0.9800 . ?
C239 H119 0.9800 . ?
C240 H120 0.9800 . ?
C240 H121 0.9800 . ?
C240 H122 0.9800 . ?
C311 C312 1.384(18) . ?
C311 C316 1.424(15) . ?
C312 C313 1.361(16) . ?
C312 H123 0.9500 . ?
C313 C314 1.378(15) . ?
C313 H124 0.9500 . ?
C314 C315 1.360(18) . ?
C314 C317 1.593(19) . ?
C315 C316 1.381(15) . ?
C315 H125 0.9500 . ?
C316 H126 0.9500 . ?
C317 C318 1.446(14) . ?
C317 C320 1.539(17) . ?
C317 C319 1.552(16) . ?
C318 H127 0.9800 . ?
C318 H128 0.9800 . ?
C318 H129 0.9800 . ?
C319 H130 0.9800 . ?
C319 H131 0.9800 . ?
C319 H132 0.9800 . ?
C320 H133 0.9800 . ?
C320 H134 0.9800 . ?
C320 H135 0.9800 . ?
C321 C326 1.416(12) . ?
C321 C322 1.425(13) . ?
C322 C323 1.315(14) . ?
C322 H136 0.9500 . ?
C323 C324 1.377(13) . ?
C323 H137 0.9500 . ?
C324 C325 1.423(13) . ?
C324 C327 1.533(16) . ?
C325 C326 1.313(13) . ?
C325 H138 0.9500 . ?
C326 H139 0.9500 . ?
C327 C330 1.481(18) . ?
C327 C329 1.484(17) . ?
C327 C328 1.506(14) . ?
C328 H140 0.9800 . ?
C328 H141 0.9800 . ?
C328 H142 0.9800 . ?
C329 H143 0.9800 . ?
C329 H144 0.9800 . ?
C329 H145 0.9800 . ?
C330 H146 0.9800 . ?
C330 H147 0.9800 . ?
C330 H148 0.9800 . ?
C331 C332 1.25(2) . ?
C331 C336 1.387(16) . ?
C332 C333 1.419(17) . ?
C332 H149 0.9500 . ?
C333 C334 1.44(2) . ?
C333 H150 0.9500 . ?
C334 C335 1.32(2) . ?
C334 C337 1.580(16) . ?
C335 C336 1.431(15) . ?
C335 H151 0.9500 . ?
C336 H152 0.9500 . ?
C337 C339 1.42(2) . ?
C337 C338 1.449(17) . ?
C337 C340 1.50(3) . ?
C338 H153 0.9800 . ?
C338 H154 0.9800 . ?
C338 H155 0.9800 . ?
C339 H156 0.9800 . ?
C339 H157 0.9800 . ?
C339 H158 0.9800 . ?
C340 H159 0.9800 . ?
C340 H160 0.9800 . ?
C340 H161 0.9800 . ?
C411 C416 1.379(11) . ?
C411 C412 1.407(13) . ?
C412 C413 1.376(12) . ?
C412 H162 0.9500 . ?
C413 C414 1.361(12) . ?
C413 H163 0.9500 . ?
C414 C415 1.345(12) . ?
C414 C417 1.460(14) . ?
C415 C416 1.355(10) . ?
C415 H164 0.9500 . ?
C416 H165 0.9500 . ?
C417 C418 1.386(13) . ?
C417 C420 1.451(13) . ?
C417 C419 1.549(14) . ?
C418 H166 0.9800 . ?
C418 H167 0.9800 . ?
C418 H168 0.9800 . ?
C419 H169 0.9800 . ?
C419 H170 0.9800 . ?
C419 H171 0.9800 . ?
C420 H172 0.9800 . ?
C420 H173 0.9800 . ?
C420 H174 0.9800 . ?
C421 C422 1.364(14) . ?
C421 C426 1.411(13) . ?
C422 C423 1.382(12) . ?
C422 H175 0.9500 . ?
C423 C424 1.399(13) . ?
C423 H176 0.9500 . ?
C424 C425 1.335(15) . ?
C424 C427 1.552(14) . ?
C425 C426 1.389(13) . ?
C425 H177 0.9500 . ?
C426 H178 0.9500 . ?
C427 C429 1.485(12) . ?
C427 C428 1.539(15) . ?
C427 C430 1.553(14) . ?
C428 H179 0.9800 . ?
C428 H180 0.9800 . ?
C428 H181 0.9800 . ?
C429 H182 0.9800 . ?
C429 H183 0.9800 . ?
C429 H184 0.9800 . ?
C430 H185 0.9800 . ?
C430 H186 0.9800 . ?
C430 H187 0.9800 . ?
C431 C436 1.414(15) . ?
C431 C432 1.463(13) . ?
C432 C433 1.410(17) . ?
C432 H188 0.9500 . ?
C433 C434 1.353(17) . ?
C433 H189 0.9500 . ?
C434 C435 1.413(15) . ?
C434 C437 1.468(19) . ?
C435 C436 1.356(16) . ?
C435 H190 0.9500 . ?
C436 H191 0.9500 . ?
C437 C438 1.437(13) . ?
C437 C439 1.448(13) . ?
C437 C440 1.518(14) . ?
C438 H192 0.9800 . ?
C438 H193 0.9800 . ?
C438 H194 0.9800 . ?
C439 H195 0.9800 . ?
C439 H196 0.9800 . ?
C439 H197 0.9800 . ?
C440 H198 0.9800 . ?
C440 H199 0.9800 . ?
C440 H200 0.9800 . ?
C511 C512 1.390(13) . ?
C511 C516 1.403(15) . ?
C512 C513 1.378(15) . ?
C512 H201 0.9500 . ?
C513 C514 1.312(16) . ?
C513 H202 0.9500 . ?
C514 C515 1.384(15) . ?
C514 H203 0.9500 . ?
C515 C516 1.381(15) . ?
C515 H204 0.9500 . ?
C516 H205 0.9500 . ?
C521 C522 1.3900 . ?
C521 C526 1.3900 . ?
C522 C523 1.3900 . ?
C522 H206 0.9500 . ?
C523 C524 1.3900 . ?
C523 H207 0.9500 . ?
C524 C525 1.3900 . ?
C524 H208 0.9500 . ?
C525 C526 1.3900 . ?
C525 H209 0.9500 . ?
C526 H210 0.9500 . ?
C531 C534 1.532(13) . ?
C531 C533 1.541(12) . ?
C531 C532 1.565(17) . ?
C532 H211 0.9800 . ?
C532 H212 0.9800 . ?
C532 H213 0.9800 . ?
C533 H214 0.9800 . ?
C533 H215 0.9800 . ?
C533 H216 0.9800 . ?
C534 H217 0.9800 . ?
C534 H218 0.9800 . ?
C534 H219 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
O5 W1 O6 99.1(3) . . ?
O5 W1 S2 82.9(3) . . ?
O6 W1 S2 107.9(3) . . ?
O5 W1 S4 107.6(3) . . ?
O6 W1 S4 76.8(2) . . ?
S2 W1 S4 167.97(10) . . ?
O5 W1 S3 93.09(18) . . ?
O6 W1 S3 157.2(2) . . ?
S2 W1 S3 92.54(11) . . ?
S4 W1 S3 81.24(10) . . ?
O5 W1 S1 162.8(3) . . ?
O6 W1 S1 87.6(2) . . ?
S2 W1 S1 80.06(11) . . ?
S4 W1 S1 89.22(11) . . ?
S3 W1 S1 86.24(10) . . ?
C11 S1 W1 105.7(4) . . ?
C12 S2 W1 114.3(5) . . ?
C31 S3 W1 105.5(3) . . ?
C32 S4 W1 107.8(4) . . ?
O6 Si1 C511 106.4(5) . . ?
O6 Si1 C521 105.9(4) . . ?
C511 Si1 C521 111.1(6) . . ?
O6 Si1 C531 106.8(4) . . ?
C511 Si1 C531 109.8(6) . . ?
C521 Si1 C531 116.1(6) . . ?
Si1 O6 W1 157.7(5) . . ?
C17 N1 C16 126.6(12) . . ?
C17 N1 H1 116.7 . . ?
C16 N1 H1 116.7 . . ?
C27 N2 C13 127.5(12) . . ?
C27 N2 H2 116.3 . . ?
C13 N2 H2 116.3 . . ?
C37 N3 C36 125.0(11) . . ?
C37 N3 H3 117.5 . . ?
C36 N3 H3 117.5 . . ?
C47 N4 C33 121.4(9) . . ?
C47 N4 H4 119.3 . . ?
C33 N4 H4 119.3 . . ?
C57 N5 C53 116.0(14) . . ?
C57 N5 C55 109.7(10) . . ?
C53 N5 C55 107.8(10) . . ?
C57 N5 C51 110.4(10) . . ?
C53 N5 C51 108.4(10) . . ?
C55 N5 C51 103.8(12) . . ?
C12 C11 C16 117.3(14) . . ?
C12 C11 S1 123.9(11) . . ?
C16 C11 S1 118.6(10) . . ?
C13 C12 C11 121.0(13) . . ?
C13 C12 S2 123.2(10) . . ?
C11 C12 S2 115.8(12) . . ?
C12 C13 C14 124.4(12) . . ?
C12 C13 N2 117.7(13) . . ?
C14 C13 N2 117.6(14) . . ?
C13 C14 C15 118.0(13) . . ?
C13 C14 H5 121.0 . . ?
C15 C14 H5 121.0 . . ?
C16 C15 C14 114.4(12) . . ?
C16 C15 H6 122.8 . . ?
C14 C15 H6 122.8 . . ?
C15 C16 C11 124.3(12) . . ?
C15 C16 N1 118.5(12) . . ?
C11 C16 N1 117.1(13) . . ?
O1 C17 N1 123.5(15) . . ?
O1 C17 C18 125.8(14) . . ?
N1 C17 C18 109.7(14) . . ?
C121 C18 C111 107.6(10) . . ?
C121 C18 C131 109.1(9) . . ?
C111 C18 C131 108.7(12) . . ?
C121 C18 C17 107.2(12) . . ?
C111 C18 C17 112.3(10) . . ?
C131 C18 C17 111.9(10) . . ?
O2 C27 N2 125.6(14) . . ?
O2 C27 C28 120.6(15) . . ?
N2 C27 C28 113.7(13) . . ?
C231 C28 C211 113.8(11) . . ?
C231 C28 C221 113.5(11) . . ?
C211 C28 C221 105.6(10) . . ?
C231 C28 C27 104.8(10) . . ?
C211 C28 C27 111.0(12) . . ?
C221 C28 C27 108.1(9) . . ?
C32 C31 C36 116.5(12) . . ?
C32 C31 S3 123.4(9) . . ?
C36 C31 S3 119.9(9) . . ?
C31 C32 C33 123.6(10) . . ?
C31 C32 S4 120.7(10) . . ?
C33 C32 S4 115.7(8) . . ?
C32 C33 C34 119.6(10) . . ?
C32 C33 N4 124.2(10) . . ?
C34 C33 N4 116.1(11) . . ?
C35 C34 C33 119.7(12) . . ?
C35 C34 H7 120.1 . . ?
C33 C34 H7 120.1 . . ?
C34 C35 C36 119.7(10) . . ?
C34 C35 H8 120.2 . . ?
C36 C35 H8 120.2 . . ?
N3 C36 C35 121.6(10) . . ?
N3 C36 C31 117.9(12) . . ?
C35 C36 C31 120.5(11) . . ?
O3 C37 N3 124.6(14) . . ?
O3 C37 C38 119.2(12) . . ?
N3 C37 C38 115.8(12) . . ?
C331 C38 C321 111.8(10) . . ?
C331 C38 C311 110.2(11) . . ?
C321 C38 C311 108.7(13) . . ?
C331 C38 C37 111.1(14) . . ?
C321 C38 C37 102.5(10) . . ?
C311 C38 C37 112.3(10) . . ?
O4 C47 N4 127.6(12) . . ?
O4 C47 C48 124.1(12) . . ?
N4 C47 C48 108.2(10) . . ?
C411 C48 C421 108.5(9) . . ?
C411 C48 C431 109.1(10) . . ?
C421 C48 C431 108.4(10) . . ?
C411 C48 C47 111.6(9) . . ?
C421 C48 C47 116.2(10) . . ?
C431 C48 C47 102.6(9) . . ?
C52 C51 N5 114.1(13) . . ?
C52 C51 H9 108.7 . . ?
N5 C51 H9 108.7 . . ?
C52 C51 H10 108.7 . . ?
N5 C51 H10 108.7 . . ?
H9 C51 H10 107.6 . . ?
C51 C52 H11 109.5 . . ?
C51 C52 H12 109.5 . . ?
H11 C52 H12 109.5 . . ?
C51 C52 H13 109.5 . . ?
H11 C52 H13 109.5 . . ?
H12 C52 H13 109.5 . . ?
N5 C53 C54 114.3(11) . . ?
N5 C53 H14 108.7 . . ?
C54 C53 H14 108.7 . . ?
N5 C53 H15 108.7 . . ?
C54 C53 H15 108.7 . . ?
H14 C53 H15 107.6 . . ?
C53 C54 H16 109.5 . . ?
C53 C54 H17 109.5 . . ?
H16 C54 H17 109.5 . . ?
C53 C54 H18 109.5 . . ?
H16 C54 H18 109.5 . . ?
H17 C54 H18 109.5 . . ?
C56 C55 N5 106.6(12) . . ?
C56 C55 H19 110.4 . . ?
N5 C55 H19 110.4 . . ?
C56 C55 H20 110.4 . . ?
N5 C55 H20 110.4 . . ?
H19 C55 H20 108.6 . . ?
C55 C56 H21 109.5 . . ?
C55 C56 H22 109.5 . . ?
H21 C56 H22 109.5 . . ?
C55 C56 H23 109.5 . . ?
H21 C56 H23 109.5 . . ?
H22 C56 H23 109.5 . . ?
N5 C57 C58 126.0(18) . . ?
N5 C57 H24 105.8 . . ?
C58 C57 H24 105.8 . . ?
N5 C57 H25 105.8 . . ?
C58 C57 H25 105.8 . . ?
H24 C57 H25 106.2 . . ?
C57 C58 H26 109.5 . . ?
C57 C58 H27 109.5 . . ?
H26 C58 H27 109.5 . . ?
C57 C58 H28 109.5 . . ?
H26 C58 H28 109.5 . . ?
H27 C58 H28 109.5 . . ?
N6 C61 C62 155(3) . . ?
C61 C62 H29 109.5 . . ?
C61 C62 H30 109.5 . . ?
H29 C62 H30 109.5 . . ?
C61 C62 H31 109.5 . . ?
H29 C62 H31 109.5 . . ?
H30 C62 H31 109.5 . . ?
N7 C71 C72 151(3) . . ?
C71 C72 H32 109.5 . . ?
C71 C72 H33 109.5 . . ?
H32 C72 H33 109.5 . . ?
C71 C72 H34 109.5 . . ?
H32 C72 H34 109.5 . . ?
H33 C72 H34 109.5 . . ?
N8 C81 C82 163(4) . . ?
C81 C82 H35 109.5 . . ?
C81 C82 H36 109.5 . . ?
H35 C82 H36 109.5 . . ?
C81 C82 H37 109.5 . . ?
H35 C82 H37 109.5 . . ?
H36 C82 H37 109.5 . . ?
N10 C101 C102 155(3) . . ?
C101 C102 H38 109.5 . . ?
C101 C102 H39 109.5 . . ?
H38 C102 H39 109.5 . . ?
C101 C102 H40 109.5 . . ?
H38 C102 H40 109.5 . . ?
H39 C102 H40 109.5 . . ?
C116 C111 C112 110.3(12) . . ?
C116 C111 C18 125.3(12) . . ?
C112 C111 C18 123.8(13) . . ?
C113 C112 C111 124.0(14) . . ?
C113 C112 H41 118.0 . . ?
C111 C112 H41 118.0 . . ?
C112 C113 C114 123.9(14) . . ?
C112 C113 H42 118.0 . . ?
C114 C113 H42 118.0 . . ?
C113 C114 C115 113.9(15) . . ?
C113 C114 C117 121.2(14) . . ?
C115 C114 C117 124.7(15) . . ?
C114 C115 C116 120.5(14) . . ?
C114 C115 H43 119.8 . . ?
C116 C115 H43 119.8 . . ?
C111 C116 C115 127.3(12) . . ?
C111 C116 H44 116.3 . . ?
C115 C116 H44 116.3 . . ?
C114 C117 C118 106.9(13) . . ?
C114 C117 C120 108.6(10) . . ?
C118 C117 C120 107.6(10) . . ?
C114 C117 C119 112.0(12) . . ?
C118 C117 C119 110.5(10) . . ?
C120 C117 C119 111.0(13) . . ?
C117 C118 H45 109.5 . . ?
C117 C118 H46 109.5 . . ?
H45 C118 H46 109.5 . . ?
C117 C118 H47 109.5 . . ?
H45 C118 H47 109.5 . . ?
H46 C118 H47 109.5 . . ?
C117 C119 H48 109.5 . . ?
C117 C119 H49 109.5 . . ?
H48 C119 H49 109.5 . . ?
C117 C119 H50 109.5 . . ?
H48 C119 H50 109.5 . . ?
H49 C119 H50 109.5 . . ?
C117 C120 H51 109.5 . . ?
C117 C120 H52 109.5 . . ?
H51 C120 H52 109.5 . . ?
C117 C120 H53 109.5 . . ?
H51 C120 H53 109.5 . . ?
H52 C120 H53 109.5 . . ?
C142 C121 C122 70(2) . . ?
C142 C121 C146 104.7(16) . . ?
C122 C121 C146 76.0(16) . . ?
C142 C121 C126 63.5(15) . . ?
C122 C121 C126 100.6(15) . . ?
C146 C121 C126 60.4(12) . . ?
C142 C121 C18 118.8(16) . . ?
C122 C121 C18 123.1(15) . . ?
C146 C121 C18 136.1(16) . . ?
C126 C121 C18 134.8(13) . . ?
C123 C122 C121 134(2) . . ?
C123 C122 H54 112.9 . . ?
C121 C122 H54 112.9 . . ?
C122 C123 C124 113(2) . . ?
C122 C123 H55 123.3 . . ?
C124 C123 H55 123.3 . . ?
C145 C124 C125 67.3(17) . . ?
C145 C124 C143 115.1(18) . . ?
C125 C124 C143 72.8(16) . . ?
C145 C124 C123 83.0(16) . . ?
C125 C124 C123 119.1(17) . . ?
C143 C124 C123 74.2(14) . . ?
C145 C124 C127 121.6(14) . . ?
C125 C124 C127 118.5(14) . . ?
C143 C124 C127 122.0(18) . . ?
C123 C124 C127 122.3(15) . . ?
C126 C125 C124 112(2) . . ?
C126 C125 H56 123.9 . . ?
C124 C125 H56 123.9 . . ?
C125 C126 C121 140(2) . . ?
C125 C126 H57 110.0 . . ?
C121 C126 H57 110.0 . . ?
C130 C127 C129 107.4(12) . . ?
C130 C127 C124 114.0(12) . . ?
C129 C127 C124 112.4(13) . . ?
C130 C127 C128 105.3(15) . . ?
C129 C127 C128 108.2(12) . . ?
C124 C127 C128 109.1(12) . . ?
C127 C128 H58 109.5 . . ?
C127 C128 H59 109.5 . . ?
H58 C128 H59 109.5 . . ?
C127 C128 H60 109.5 . . ?
H58 C128 H60 109.5 . . ?
H59 C128 H60 109.5 . . ?
C127 C129 H61 109.5 . . ?
C127 C129 H62 109.5 . . ?
H61 C129 H62 109.5 . . ?
C127 C129 H63 109.5 . . ?
H61 C129 H63 109.5 . . ?
H62 C129 H63 109.5 . . ?
C127 C130 H64 109.5 . . ?
C127 C130 H65 109.5 . . ?
H64 C130 H65 109.5 . . ?
C127 C130 H66 109.5 . . ?
H64 C130 H66 109.5 . . ?
H65 C130 H66 109.5 . . ?
C136 C131 C132 115.6(12) . . ?
C136 C131 C18 124.7(12) . . ?
C132 C131 C18 119.7(12) . . ?
C133 C132 C131 121.0(15) . . ?
C133 C132 H71 119.5 . . ?
C131 C132 H71 119.5 . . ?
C134 C133 C132 121.8(16) . . ?
C134 C133 H72 119.1 . . ?
C132 C133 H72 119.1 . . ?
C135 C134 C133 117.4(14) . . ?
C135 C134 C137 118.6(17) . . ?
C133 C134 C137 124.0(18) . . ?
C134 C135 C136 121.6(15) . . ?
C134 C135 H73 119.2 . . ?
C136 C135 H73 119.2 . . ?
C131 C136 C135 122.4(14) . . ?
C131 C136 H74 118.8 . . ?
C135 C136 H74 118.8 . . ?
C140 C137 C139 110.7(18) . . ?
C140 C137 C138 104.2(15) . . ?
C139 C137 C138 102.2(14) . . ?
C140 C137 C134 117.2(13) . . ?
C139 C137 C134 108.0(14) . . ?
C138 C137 C134 113.4(17) . . ?
C137 C138 H75 109.5 . . ?
C137 C138 H76 109.5 . . ?
H75 C138 H76 109.5 . . ?
C137 C138 H77 109.5 . . ?
H75 C138 H77 109.5 . . ?
H76 C138 H77 109.5 . . ?
C137 C139 H78 109.5 . . ?
C137 C139 H79 109.5 . . ?
H78 C139 H79 109.5 . . ?
C137 C139 H80 109.5 . . ?
H78 C139 H80 109.5 . . ?
H79 C139 H80 109.5 . . ?
C137 C140 H81 109.5 . . ?
C137 C140 H82 109.5 . . ?
H81 C140 H82 109.5 . . ?
C137 C140 H83 109.5 . . ?
H81 C140 H83 109.5 . . ?
H82 C140 H83 109.5 . . ?
C121 C142 C143 134(2) . . ?
C121 C142 C146 42.3(11) . . ?
C143 C142 C146 92.1(15) . . ?
C121 C142 H67 112.9 . . ?
C143 C142 H67 112.9 . . ?
C146 C142 H67 154.6 . . ?
C124 C143 C142 112(2) . . ?
C124 C143 H68 123.8 . . ?
C142 C143 H68 123.8 . . ?
C146 C145 C124 120(2) . . ?
C146 C145 H69 119.8 . . ?
C124 C145 H69 119.8 . . ?
C145 C146 C121 131(3) . . ?
C145 C146 C142 99(2) . . ?
C121 C146 C142 33.0(10) . . ?
C145 C146 H70 114.3 . . ?
C121 C146 H70 114.3 . . ?
C142 C146 H70 146.6 . . ?
C216 C211 C212 106.8(13) . . ?
C216 C211 C28 129.3(12) . . ?
C212 C211 C28 123.8(13) . . ?
C213 C212 C211 122.2(16) . . ?
C213 C212 H84 118.9 . . ?
C211 C212 H84 118.9 . . ?
C212 C213 C214 129.1(18) . . ?
C212 C213 H85 115.5 . . ?
C214 C213 H85 115.5 . . ?
C213 C214 C215 114.0(18) . . ?
C213 C214 C217 130.8(17) . . ?
C215 C214 C217 115.2(17) . . ?
C216 C215 C214 118.7(17) . . ?
C216 C215 H86 120.7 . . ?
C214 C215 H86 120.7 . . ?
C215 C216 C211 129.2(14) . . ?
C215 C216 H87 115.4 . . ?
C211 C216 H87 115.4 . . ?
C214 C217 C219 119.8(15) . . ?
C214 C217 C218 104.4(13) . . ?
C219 C217 C218 109.9(14) . . ?
C214 C217 C220 107.6(14) . . ?
C219 C217 C220 104.5(13) . . ?
C218 C217 C220 110.7(11) . . ?
C217 C218 H88 109.5 . . ?
C217 C218 H89 109.5 . . ?
H88 C218 H89 109.5 . . ?
C217 C218 H90 109.5 . . ?
H88 C218 H90 109.5 . . ?
H89 C218 H90 109.5 . . ?
C217 C219 H91 109.5 . . ?
C217 C219 H92 109.5 . . ?
H91 C219 H92 109.5 . . ?
C217 C219 H93 109.5 . . ?
H91 C219 H93 109.5 . . ?
H92 C219 H93 109.5 . . ?
C217 C220 H94 109.5 . . ?
C217 C220 H95 109.5 . . ?
H94 C220 H95 109.5 . . ?
C217 C220 H96 109.5 . . ?
H94 C220 H96 109.5 . . ?
H95 C220 H96 109.5 . . ?
C222 C221 C226 118.8(12) . . ?
C222 C221 C28 120.3(12) . . ?
C226 C221 C28 120.0(12) . . ?
C221 C222 C223 122.1(12) . . ?
C221 C222 H97 118.9 . . ?
C223 C222 H97 118.9 . . ?
C224 C223 C222 121.4(11) . . ?
C224 C223 H98 119.3 . . ?
C222 C223 H98 119.3 . . ?
C223 C224 C225 116.4(11) . . ?
C223 C224 C227 121.1(12) . . ?
C225 C224 C227 122.3(13) . . ?
C226 C225 C224 119.2(12) . . ?
C226 C225 H99 120.4 . . ?
C224 C225 H99 120.4 . . ?
C221 C226 C225 121.8(12) . . ?
C221 C226 H100 119.1 . . ?
C225 C226 H100 119.1 . . ?
C230 C227 C228 115.0(14) . . ?
C230 C227 C229 107.5(15) . . ?
C228 C227 C229 101.9(13) . . ?
C230 C227 C224 113.0(13) . . ?
C228 C227 C224 105.3(13) . . ?
C229 C227 C224 113.8(11) . . ?
C227 C228 H101 109.5 . . ?
C227 C228 H102 109.5 . . ?
H101 C228 H102 109.5 . . ?
C227 C228 H103 109.5 . . ?
H101 C228 H103 109.5 . . ?
H102 C228 H103 109.5 . . ?
C227 C229 H104 109.5 . . ?
C227 C229 H105 109.5 . . ?
H104 C229 H105 109.5 . . ?
C227 C229 H106 109.5 . . ?
H104 C229 H106 109.5 . . ?
H105 C229 H106 109.5 . . ?
C227 C230 H107 109.5 . . ?
C227 C230 H108 109.5 . . ?
H107 C230 H108 109.5 . . ?
C227 C230 H109 109.5 . . ?
H107 C230 H109 109.5 . . ?
H108 C230 H109 109.5 . . ?
C232 C231 C236 117.7(13) . . ?
C232 C231 C28 120.8(12) . . ?
C236 C231 C28 121.1(12) . . ?
C231 C232 C233 122.1(12) . . ?
C231 C232 H110 119.0 . . ?
C233 C232 H110 119.0 . . ?
C234 C233 C232 119.4(14) . . ?
C234 C233 H111 120.3 . . ?
C232 C233 H111 120.3 . . ?
C233 C234 C235 116.6(17) . . ?
C233 C234 C237 119.2(17) . . ?
C235 C234 C237 123.3(16) . . ?
C236 C235 C234 124.7(14) . . ?
C236 C235 H112 117.6 . . ?
C234 C235 H112 117.6 . . ?
C235 C236 C231 118.8(13) . . ?
C235 C236 H113 120.6 . . ?
C231 C236 H113 120.6 . . ?
C239 C237 C234 121.0(17) . . ?
C239 C237 C238 105.8(16) . . ?
C234 C237 C238 120.9(17) . . ?
C239 C237 C240 101.9(13) . . ?
C234 C237 C240 107.9(18) . . ?
C238 C237 C240 94.3(10) . . ?
C237 C238 H114 109.5 . . ?
C237 C238 H115 109.5 . . ?
H114 C238 H115 109.5 . . ?
C237 C238 H116 109.5 . . ?
H114 C238 H116 109.5 . . ?
H115 C238 H116 109.5 . . ?
C237 C239 H117 109.5 . . ?
C237 C239 H118 109.5 . . ?
H117 C239 H118 109.5 . . ?
C237 C239 H119 109.5 . . ?
H117 C239 H119 109.5 . . ?
H118 C239 H119 109.5 . . ?
C237 C240 H120 109.5 . . ?
C237 C240 H121 109.5 . . ?
H120 C240 H121 109.5 . . ?
C237 C240 H122 109.5 . . ?
H120 C240 H122 109.5 . . ?
H121 C240 H122 109.5 . . ?
C312 C311 C316 115.0(15) . . ?
C312 C311 C38 123.9(14) . . ?
C316 C311 C38 121.0(15) . . ?
C313 C312 C311 122.1(16) . . ?
C313 C312 H123 119.0 . . ?
C311 C312 H123 119.0 . . ?
C312 C313 C314 121.5(18) . . ?
C312 C313 H124 119.3 . . ?
C314 C313 H124 119.3 . . ?
C315 C314 C313 119.2(18) . . ?
C315 C314 C317 123.0(15) . . ?
C313 C314 C317 117.7(17) . . ?
C314 C315 C316 119.5(17) . . ?
C314 C315 H125 120.2 . . ?
C316 C315 H125 120.2 . . ?
C315 C316 C311 122.5(16) . . ?
C315 C316 H126 118.8 . . ?
C311 C316 H126 118.8 . . ?
C318 C317 C320 113.1(16) . . ?
C318 C317 C319 111.4(12) . . ?
C320 C317 C319 106.1(12) . . ?
C318 C317 C314 109.2(12) . . ?
C320 C317 C314 109.5(12) . . ?
C319 C317 C314 107.3(15) . . ?
C317 C318 H127 109.5 . . ?
C317 C318 H128 109.5 . . ?
H127 C318 H128 109.5 . . ?
C317 C318 H129 109.5 . . ?
H127 C318 H129 109.5 . . ?
H128 C318 H129 109.5 . . ?
C317 C319 H130 109.5 . . ?
C317 C319 H131 109.5 . . ?
H130 C319 H131 109.5 . . ?
C317 C319 H132 109.5 . . ?
H130 C319 H132 109.5 . . ?
H131 C319 H132 109.5 . . ?
C317 C320 H133 109.5 . . ?
C317 C320 H134 109.5 . . ?
H133 C320 H134 109.5 . . ?
C317 C320 H135 109.5 . . ?
H133 C320 H135 109.5 . . ?
H134 C320 H135 109.5 . . ?
C326 C321 C322 115.7(12) . . ?
C326 C321 C38 121.1(11) . . ?
C322 C321 C38 123.1(10) . . ?
C323 C322 C321 121.5(12) . . ?
C323 C322 H136 119.2 . . ?
C321 C322 H136 119.2 . . ?
C322 C323 C324 123.2(13) . . ?
C322 C323 H137 118.4 . . ?
C324 C323 H137 118.4 . . ?
C323 C324 C325 115.0(12) . . ?
C323 C324 C327 122.9(12) . . ?
C325 C324 C327 121.9(11) . . ?
C326 C325 C324 123.7(11) . . ?
C326 C325 H138 118.2 . . ?
C324 C325 H138 118.2 . . ?
C325 C326 C321 120.5(11) . . ?
C325 C326 H139 119.8 . . ?
C321 C326 H139 119.8 . . ?
C330 C327 C329 109.8(13) . . ?
C330 C327 C328 105.6(12) . . ?
C329 C327 C328 110.1(15) . . ?
C330 C327 C324 106.2(15) . . ?
C329 C327 C324 113.1(12) . . ?
C328 C327 C324 111.7(11) . . ?
C327 C328 H140 109.5 . . ?
C327 C328 H141 109.5 . . ?
H140 C328 H141 109.5 . . ?
C327 C328 H142 109.5 . . ?
H140 C328 H142 109.5 . . ?
H141 C328 H142 109.5 . . ?
C327 C329 H143 109.5 . . ?
C327 C329 H144 109.5 . . ?
H143 C329 H144 109.5 . . ?
C327 C329 H145 109.5 . . ?
H143 C329 H145 109.5 . . ?
H144 C329 H145 109.5 . . ?
C327 C330 H146 109.5 . . ?
C327 C330 H147 109.5 . . ?
H146 C330 H147 109.5 . . ?
C327 C330 H148 109.5 . . ?
H146 C330 H148 109.5 . . ?
H147 C330 H148 109.5 . . ?
C332 C331 C336 118.7(17) . . ?
C332 C331 C38 120.6(17) . . ?
C336 C331 C38 120.6(16) . . ?
C331 C332 C333 120.6(19) . . ?
C331 C332 H149 119.7 . . ?
C333 C332 H149 119.7 . . ?
C332 C333 C334 125(2) . . ?
C332 C333 H150 117.5 . . ?
C334 C333 H150 117.5 . . ?
C335 C334 C333 110.7(18) . . ?
C335 C334 C337 123(2) . . ?
C333 C334 C337 126(2) . . ?
C334 C335 C336 124.0(18) . . ?
C334 C335 H151 118.0 . . ?
C336 C335 H151 118.0 . . ?
C331 C336 C335 121.0(16) . . ?
C331 C336 H152 119.5 . . ?
C335 C336 H152 119.5 . . ?
C339 C337 C338 103(2) . . ?
C339 C337 C340 111(2) . . ?
C338 C337 C340 109(2) . . ?
C339 C337 C334 106.2(19) . . ?
C338 C337 C334 114(2) . . ?
C340 C337 C334 113(2) . . ?
C337 C338 H153 109.5 . . ?
C337 C338 H154 109.5 . . ?
H153 C338 H154 109.5 . . ?
C337 C338 H155 109.5 . . ?
H153 C338 H155 109.5 . . ?
H154 C338 H155 109.5 . . ?
C337 C339 H156 109.5 . . ?
C337 C339 H157 109.5 . . ?
H156 C339 H157 109.5 . . ?
C337 C339 H158 109.5 . . ?
H156 C339 H158 109.5 . . ?
H157 C339 H158 109.5 . . ?
C337 C340 H159 109.5 . . ?
C337 C340 H160 109.5 . . ?
H159 C340 H160 109.5 . . ?
C337 C340 H161 109.5 . . ?
H159 C340 H161 109.5 . . ?
H160 C340 H161 109.5 . . ?
C416 C411 C412 111.5(10) . . ?
C416 C411 C48 123.4(10) . . ?
C412 C411 C48 125.0(10) . . ?
C413 C412 C411 122.5(11) . . ?
C413 C412 H162 118.8 . . ?
C411 C412 H162 118.8 . . ?
C414 C413 C412 124.0(12) . . ?
C414 C413 H163 118.0 . . ?
C412 C413 H163 118.0 . . ?
C415 C414 C413 113.3(12) . . ?
C415 C414 C417 122.0(11) . . ?
C413 C414 C417 124.6(12) . . ?
C414 C415 C416 124.4(11) . . ?
C414 C415 H164 117.8 . . ?
C416 C415 H164 117.8 . . ?
C415 C416 C411 124.2(11) . . ?
C415 C416 H165 117.9 . . ?
C411 C416 H165 117.9 . . ?
C418 C417 C420 109.9(13) . . ?
C418 C417 C414 116.0(12) . . ?
C420 C417 C414 113.4(11) . . ?
C418 C417 C419 104.4(10) . . ?
C420 C417 C419 100.1(9) . . ?
C414 C417 C419 111.5(14) . . ?
C417 C418 H166 109.5 . . ?
C417 C418 H167 109.5 . . ?
H166 C418 H167 109.5 . . ?
C417 C418 H168 109.5 . . ?
H166 C418 H168 109.5 . . ?
H167 C418 H168 109.5 . . ?
C417 C419 H169 109.5 . . ?
C417 C419 H170 109.5 . . ?
H169 C419 H170 109.5 . . ?
C417 C419 H171 109.5 . . ?
H169 C419 H171 109.5 . . ?
H170 C419 H171 109.5 . . ?
C417 C420 H172 109.5 . . ?
C417 C420 H173 109.5 . . ?
H172 C420 H173 109.5 . . ?
C417 C420 H174 109.5 . . ?
H172 C420 H174 109.5 . . ?
H173 C420 H174 109.5 . . ?
C422 C421 C426 118.0(11) . . ?
C422 C421 C48 116.7(11) . . ?
C426 C421 C48 125.2(12) . . ?
C421 C422 C423 118.8(11) . . ?
C421 C422 H175 120.6 . . ?
C423 C422 H175 120.6 . . ?
C422 C423 C424 125.1(12) . . ?
C422 C423 H176 117.4 . . ?
C424 C423 H176 117.4 . . ?
C425 C424 C423 114.0(11) . . ?
C425 C424 C427 122.3(12) . . ?
C423 C424 C427 123.5(13) . . ?
C424 C425 C426 124.3(12) . . ?
C424 C425 H177 117.9 . . ?
C426 C425 H177 117.9 . . ?
C425 C426 C421 119.6(12) . . ?
C425 C426 H178 120.2 . . ?
C421 C426 H178 120.2 . . ?
C429 C427 C428 105.2(12) . . ?
C429 C427 C424 111.4(9) . . ?
C428 C427 C424 112.3(10) . . ?
C429 C427 C430 111.2(10) . . ?
C428 C427 C430 109.1(10) . . ?
C424 C427 C430 107.7(12) . . ?
C427 C428 H179 109.5 . . ?
C427 C428 H180 109.5 . . ?
H179 C428 H180 109.5 . . ?
C427 C428 H181 109.5 . . ?
H179 C428 H181 109.5 . . ?
H180 C428 H181 109.5 . . ?
C427 C429 H182 109.5 . . ?
C427 C429 H183 109.5 . . ?
H182 C429 H183 109.5 . . ?
C427 C429 H184 109.5 . . ?
H182 C429 H184 109.5 . . ?
H183 C429 H184 109.5 . . ?
C427 C430 H185 109.5 . . ?
C427 C430 H186 109.5 . . ?
H185 C430 H186 109.5 . . ?
C427 C430 H187 109.5 . . ?
H185 C430 H187 109.5 . . ?
H186 C430 H187 109.5 . . ?
C436 C431 C432 111.6(13) . . ?
C436 C431 C48 128.9(11) . . ?
C432 C431 C48 119.3(12) . . ?
C433 C432 C431 120.2(13) . . ?
C433 C432 H188 119.9 . . ?
C431 C432 H188 119.9 . . ?
C434 C433 C432 123.2(14) . . ?
C434 C433 H189 118.4 . . ?
C432 C433 H189 118.4 . . ?
C433 C434 C435 118.9(17) . . ?
C433 C434 C437 123.5(16) . . ?
C435 C434 C437 117.6(15) . . ?
C436 C435 C434 117.7(15) . . ?
C436 C435 H190 121.1 . . ?
C434 C435 H190 121.1 . . ?
C435 C436 C431 128.2(13) . . ?
C435 C436 H191 115.9 . . ?
C431 C436 H191 115.9 . . ?
C438 C437 C439 106.5(11) . . ?
C438 C437 C434 113.7(15) . . ?
C439 C437 C434 112.3(14) . . ?
C438 C437 C440 100.8(11) . . ?
C439 C437 C440 102.3(11) . . ?
C434 C437 C440 119.7(12) . . ?
C437 C438 H192 109.5 . . ?
C437 C438 H193 109.5 . . ?
H192 C438 H193 109.5 . . ?
C437 C438 H194 109.5 . . ?
H192 C438 H194 109.5 . . ?
H193 C438 H194 109.5 . . ?
C437 C439 H195 109.5 . . ?
C437 C439 H196 109.5 . . ?
H195 C439 H196 109.5 . . ?
C437 C439 H197 109.5 . . ?
H195 C439 H197 109.5 . . ?
H196 C439 H197 109.5 . . ?
C437 C440 H198 109.5 . . ?
C437 C440 H199 109.5 . . ?
H198 C440 H199 109.5 . . ?
C437 C440 H200 109.5 . . ?
H198 C440 H200 109.5 . . ?
H199 C440 H200 109.5 . . ?
C512 C511 C516 113.7(12) . . ?
C512 C511 Si1 126.7(11) . . ?
C516 C511 Si1 119.5(9) . . ?
C513 C512 C511 123.3(13) . . ?
C513 C512 H201 118.3 . . ?
C511 C512 H201 118.3 . . ?
C514 C513 C512 118.8(14) . . ?
C514 C513 H202 120.6 . . ?
C512 C513 H202 120.6 . . ?
C513 C514 C515 124.0(16) . . ?
C513 C514 H203 118.0 . . ?
C515 C514 H203 118.0 . . ?
C516 C515 C514 115.2(14) . . ?
C516 C515 H204 122.4 . . ?
C514 C515 H204 122.4 . . ?
C515 C516 C511 124.4(12) . . ?
C515 C516 H205 117.8 . . ?
C511 C516 H205 117.8 . . ?
C522 C521 C526 120.0 . . ?
C522 C521 Si1 120.8(8) . . ?
C526 C521 Si1 118.8(8) . . ?
C521 C522 C523 120.0 . . ?
C521 C522 H206 120.0 . . ?
C523 C522 H206 120.0 . . ?
C522 C523 C524 120.0 . . ?
C522 C523 H207 120.0 . . ?
C524 C523 H207 120.0 . . ?
C525 C524 C523 120.0 . . ?
C525 C524 H208 120.0 . . ?
C523 C524 H208 120.0 . . ?
C524 C525 C526 120.0 . . ?
C524 C525 H209 120.0 . . ?
C526 C525 H209 120.0 . . ?
C525 C526 C521 120.0 . . ?
C525 C526 H210 120.0 . . ?
C521 C526 H210 120.0 . . ?
C534 C531 C533 109.5(10) . . ?
C534 C531 C532 109.6(11) . . ?
C533 C531 C532 104.7(11) . . ?
C534 C531 Si1 113.0(8) . . ?
C533 C531 Si1 111.2(9) . . ?
C532 C531 Si1 108.4(8) . . ?
C531 C532 H211 109.5 . . ?
C531 C532 H212 109.5 . . ?
H211 C532 H212 109.5 . . ?
C531 C532 H213 109.5 . . ?
H211 C532 H213 109.5 . . ?
H212 C532 H213 109.5 . . ?
C531 C533 H214 109.5 . . ?
C531 C533 H215 109.5 . . ?
H214 C533 H215 109.5 . . ?
C531 C533 H216 109.5 . . ?
H214 C533 H216 109.5 . . ?
H215 C533 H216 109.5 . . ?
C531 C534 H217 109.5 . . ?
C531 C534 H218 109.5 . . ?
H217 C534 H218 109.5 . . ?
C531 C534 H219 109.5 . . ?
H217 C534 H219 109.5 . . ?
H218 C534 H219 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
O5 W1 S1 C11 -6.6(7) . . . . ?
O6 W1 S1 C11 107.1(4) . . . . ?
S2 W1 S1 C11 -1.6(3) . . . . ?
S4 W1 S1 C11 -176.1(3) . . . . ?
S3 W1 S1 C11 -94.8(3) . . . . ?
O5 W1 S2 C12 -177.7(4) . . . . ?
O6 W1 S2 C12 -80.4(4) . . . . ?
S4 W1 S2 C12 31.0(6) . . . . ?
S3 W1 S2 C12 89.5(4) . . . . ?
S1 W1 S2 C12 3.7(4) . . . . ?
O5 W1 S3 C31 97.4(4) . . . . ?
O6 W1 S3 C31 -25.2(7) . . . . ?
S2 W1 S3 C31 -179.6(4) . . . . ?
S4 W1 S3 C31 -10.0(3) . . . . ?
S1 W1 S3 C31 -99.8(4) . . . . ?
O5 W1 S4 C32 -80.9(4) . . . . ?
O6 W1 S4 C32 -176.5(4) . . . . ?
S2 W1 S4 C32 69.0(6) . . . . ?
S3 W1 S4 C32 9.5(4) . . . . ?
S1 W1 S4 C32 95.8(4) . . . . ?
C511 Si1 O6 W1 -101.1(12) . . . . ?
C521 Si1 O6 W1 17.3(12) . . . . ?
C531 Si1 O6 W1 141.7(11) . . . . ?
O5 W1 O6 Si1 86.3(11) . . . . ?
S2 W1 O6 Si1 1.0(11) . . . . ?
S4 W1 O6 Si1 -167.5(11) . . . . ?
S3 W1 O6 Si1 -152.0(7) . . . . ?
S1 W1 O6 Si1 -77.8(11) . . . . ?
W1 S1 C11 C12 -1.5(10) . . . . ?
W1 S1 C11 C16 -175.4(7) . . . . ?
C16 C11 C12 C13 2.0(17) . . . . ?
S1 C11 C12 C13 -172.0(9) . . . . ?
C16 C11 C12 S2 178.8(8) . . . . ?
S1 C11 C12 S2 4.8(13) . . . . ?
W1 S2 C12 C13 170.8(9) . . . . ?
W1 S2 C12 C11 -5.9(10) . . . . ?
C11 C12 C13 C14 -9(2) . . . . ?
S2 C12 C13 C14 174.8(8) . . . . ?
C11 C12 C13 N2 178.0(9) . . . . ?
S2 C12 C13 N2 1.5(16) . . . . ?
C27 N2 C13 C12 158.2(12) . . . . ?
C27 N2 C13 C14 -15.5(16) . . . . ?
C12 C13 C14 C15 9.5(18) . . . . ?
N2 C13 C14 C15 -177.2(9) . . . . ?
C13 C14 C15 C16 -3.7(16) . . . . ?
C14 C15 C16 C11 -2.4(18) . . . . ?
C14 C15 C16 N1 -179.0(8) . . . . ?
C12 C11 C16 C15 3.5(18) . . . . ?
S1 C11 C16 C15 177.8(9) . . . . ?
C12 C11 C16 N1 -179.9(9) . . . . ?
S1 C11 C16 N1 -5.6(13) . . . . ?
C17 N1 C16 C15 -15.0(17) . . . . ?
C17 N1 C16 C11 168.2(11) . . . . ?
C16 N1 C17 O1 0(3) . . . . ?
C16 N1 C17 C18 -169.1(9) . . . . ?
O1 C17 C18 C121 43(2) . . . . ?
N1 C17 C18 C121 -148.0(10) . . . . ?
O1 C17 C18 C111 161.1(18) . . . . ?
N1 C17 C18 C111 -30.1(15) . . . . ?
O1 C17 C18 C131 -76(2) . . . . ?
N1 C17 C18 C131 92.4(13) . . . . ?
C13 N2 C27 O2 -3(2) . . . . ?
C13 N2 C27 C28 174.2(9) . . . . ?
O2 C27 C28 C231 53.2(17) . . . . ?
N2 C27 C28 C231 -124.4(12) . . . . ?
O2 C27 C28 C211 176.5(13) . . . . ?
N2 C27 C28 C211 -1.1(15) . . . . ?
O2 C27 C28 C221 -68.1(17) . . . . ?
N2 C27 C28 C221 114.3(12) . . . . ?
W1 S3 C31 C32 9.6(9) . . . . ?
W1 S3 C31 C36 -175.1(7) . . . . ?
C36 C31 C32 C33 5.0(15) . . . . ?
S3 C31 C32 C33 -179.5(8) . . . . ?
C36 C31 C32 S4 -176.9(7) . . . . ?
S3 C31 C32 S4 -1.5(12) . . . . ?
W1 S4 C32 C31 -7.9(9) . . . . ?
W1 S4 C32 C33 170.2(7) . . . . ?
C31 C32 C33 C34 0.0(16) . . . . ?
S4 C32 C33 C34 -178.1(7) . . . . ?
C31 C32 C33 N4 -176.8(9) . . . . ?
S4 C32 C33 N4 5.1(14) . . . . ?
C47 N4 C33 C32 -104.4(14) . . . . ?
C47 N4 C33 C34 78.6(13) . . . . ?
C32 C33 C34 C35 -4.9(16) . . . . ?
N4 C33 C34 C35 172.2(9) . . . . ?
C33 C34 C35 C36 4.2(16) . . . . ?
C37 N3 C36 C35 22.9(18) . . . . ?
C37 N3 C36 C31 -156.7(12) . . . . ?
C34 C35 C36 N3 -178.5(9) . . . . ?
C34 C35 C36 C31 1.1(17) . . . . ?
C32 C31 C36 N3 174.0(9) . . . . ?
S3 C31 C36 N3 -1.6(13) . . . . ?
C32 C31 C36 C35 -5.6(15) . . . . ?
S3 C31 C36 C35 178.8(8) . . . . ?
C36 N3 C37 O3 -5(3) . . . . ?
C36 N3 C37 C38 -177.3(11) . . . . ?
O3 C37 C38 C331 -69(2) . . . . ?
N3 C37 C38 C331 103.8(14) . . . . ?
O3 C37 C38 C321 50(2) . . . . ?
N3 C37 C38 C321 -136.6(13) . . . . ?
O3 C37 C38 C311 166.7(17) . . . . ?
N3 C37 C38 C311 -20(2) . . . . ?
C33 N4 C47 O4 -7(2) . . . . ?
C33 N4 C47 C48 175.7(9) . . . . ?
O4 C47 C48 C411 63.1(16) . . . . ?
N4 C47 C48 C411 -119.8(11) . . . . ?
O4 C47 C48 C421 -171.7(12) . . . . ?
N4 C47 C48 C421 5.4(14) . . . . ?
O4 C47 C48 C431 -53.6(14) . . . . ?
N4 C47 C48 C431 123.5(10) . . . . ?
C57 N5 C51 C52 54(2) . . . . ?
C53 N5 C51 C52 -74(2) . . . . ?
C55 N5 C51 C52 171.6(18) . . . . ?
C57 N5 C53 C54 172.7(17) . . . . ?
C55 N5 C53 C54 49(2) . . . . ?
C51 N5 C53 C54 -62.5(19) . . . . ?
C57 N5 C55 C56 -67(2) . . . . ?
C53 N5 C55 C56 60(2) . . . . ?
C51 N5 C55 C56 175.1(18) . . . . ?
C53 N5 C57 C58 -164(2) . . . . ?
C55 N5 C57 C58 -41(3) . . . . ?
C51 N5 C57 C58 72(3) . . . . ?
C121 C18 C111 C116 -141.6(12) . . . . ?
C131 C18 C111 C116 -23.6(16) . . . . ?
C17 C18 C111 C116 100.7(15) . . . . ?
C121 C18 C111 C112 48.2(15) . . . . ?
C131 C18 C111 C112 166.2(10) . . . . ?
C17 C18 C111 C112 -69.5(15) . . . . ?
C116 C111 C112 C113 3(2) . . . . ?
C18 C111 C112 C113 174.8(13) . . . . ?
C111 C112 C113 C114 -3(2) . . . . ?
C112 C113 C114 C115 1(2) . . . . ?
C112 C113 C114 C117 -175.5(13) . . . . ?
C113 C114 C115 C116 0.8(19) . . . . ?
C117 C114 C115 C116 176.9(12) . . . . ?
C112 C111 C116 C115 -1.8(19) . . . . ?
C18 C111 C116 C115 -173.1(12) . . . . ?
C114 C115 C116 C111 0(2) . . . . ?
C113 C114 C117 C118 54.1(16) . . . . ?
C115 C114 C117 C118 -121.8(14) . . . . ?
C113 C114 C117 C120 -61.8(17) . . . . ?
C115 C114 C117 C120 122.3(14) . . . . ?
C113 C114 C117 C119 175.2(12) . . . . ?
C115 C114 C117 C119 -0.7(18) . . . . ?
C111 C18 C121 C142 -173(2) . . . . ?
C131 C18 C121 C142 69(2) . . . . ?
C17 C18 C121 C142 -52(2) . . . . ?
C111 C18 C121 C122 -90(2) . . . . ?
C131 C18 C121 C122 152.2(17) . . . . ?
C17 C18 C121 C122 31(2) . . . . ?
C111 C18 C121 C146 15(3) . . . . ?
C131 C18 C121 C146 -103(2) . . . . ?
C17 C18 C121 C146 136(2) . . . . ?
C111 C18 C121 C126 107(2) . . . . ?
C131 C18 C121 C126 -11(3) . . . . ?
C17 C18 C121 C126 -132(2) . . . . ?
C142 C121 C122 C123 -60(3) . . . . ?
C146 C121 C122 C123 52(3) . . . . ?
C126 C121 C122 C123 -4(4) . . . . ?
C18 C121 C122 C123 -172(3) . . . . ?
C121 C122 C123 C124 -1(4) . . . . ?
C122 C123 C124 C145 -55(2) . . . . ?
C122 C123 C124 C125 4(3) . . . . ?
C122 C123 C124 C143 63(2) . . . . ?
C122 C123 C124 C127 -178.6(19) . . . . ?
C145 C124 C125 C126 67(3) . . . . ?
C143 C124 C125 C126 -60(3) . . . . ?
C123 C124 C125 C126 0(4) . . . . ?
C127 C124 C125 C126 -178(2) . . . . ?
C124 C125 C126 C121 -8(6) . . . . ?
C142 C121 C126 C125 71(4) . . . . ?
C122 C121 C126 C125 10(5) . . . . ?
C146 C121 C126 C125 -57(4) . . . . ?
C18 C121 C126 C125 176(3) . . . . ?
C145 C124 C127 C130 98(2) . . . . ?
C125 C124 C127 C130 18(3) . . . . ?
C143 C124 C127 C130 -68(2) . . . . ?
C123 C124 C127 C130 -159.3(17) . . . . ?
C145 C124 C127 C129 -25(2) . . . . ?
C125 C124 C127 C129 -104(2) . . . . ?
C143 C124 C127 C129 169.0(18) . . . . ?
C123 C124 C127 C129 78(2) . . . . ?
C145 C124 C127 C128 -144.7(17) . . . . ?
C125 C124 C127 C128 136(2) . . . . ?
C143 C124 C127 C128 49(2) . . . . ?
C123 C124 C127 C128 -42(2) . . . . ?
C121 C18 C131 C136 60.4(19) . . . . ?
C111 C18 C131 C136 -56.6(17) . . . . ?
C17 C18 C131 C136 178.8(14) . . . . ?
C121 C18 C131 C132 -119.7(14) . . . . ?
C111 C18 C131 C132 123.3(13) . . . . ?
C17 C18 C131 C132 -1.3(18) . . . . ?
C136 C131 C132 C133 -3(2) . . . . ?
C18 C131 C132 C133 177.3(14) . . . . ?
C131 C132 C133 C134 2(3) . . . . ?
C132 C133 C134 C135 -2(3) . . . . ?
C132 C133 C134 C137 178.9(15) . . . . ?
C133 C134 C135 C136 3(3) . . . . ?
C137 C134 C135 C136 -177.7(14) . . . . ?
C132 C131 C136 C135 4(2) . . . . ?
C18 C131 C136 C135 -176.2(13) . . . . ?
C134 C135 C136 C131 -4(3) . . . . ?
C135 C134 C137 C140 -43(3) . . . . ?
C133 C134 C137 C140 136(2) . . . . ?
C135 C134 C137 C139 83(2) . . . . ?
C133 C134 C137 C139 -98(2) . . . . ?
C135 C134 C137 C138 -164.2(17) . . . . ?
C133 C134 C137 C138 15(3) . . . . ?
C122 C121 C142 C143 62(4) . . . . ?
C146 C121 C142 C143 -7(4) . . . . ?
C126 C121 C142 C143 -52(3) . . . . ?
C18 C121 C142 C143 179(3) . . . . ?
C122 C121 C142 C146 68.6(17) . . . . ?
C126 C121 C142 C146 -45.4(19) . . . . ?
C18 C121 C142 C146 -174(3) . . . . ?
C145 C124 C143 C142 13(3) . . . . ?
C125 C124 C143 C142 67(2) . . . . ?
C123 C124 C143 C142 -61(2) . . . . ?
C127 C124 C143 C142 -179.7(17) . . . . ?
C121 C142 C143 C124 -3(5) . . . . ?
C146 C142 C143 C124 -8(2) . . . . ?
C125 C124 C145 C146 -69(3) . . . . ?
C143 C124 C145 C146 -12(3) . . . . ?
C123 C124 C145 C146 57(3) . . . . ?
C127 C124 C145 C146 -180(2) . . . . ?
C124 C145 C146 C121 0(5) . . . . ?
C124 C145 C146 C142 5(3) . . . . ?
C142 C121 C146 C145 9(4) . . . . ?
C122 C121 C146 C145 -55(3) . . . . ?
C126 C121 C146 C145 56(3) . . . . ?
C18 C121 C146 C145 -178(2) . . . . ?
C122 C121 C146 C142 -64(2) . . . . ?
C126 C121 C146 C142 47(2) . . . . ?
C18 C121 C146 C142 172(3) . . . . ?
C121 C142 C146 C145 -173(3) . . . . ?
C143 C142 C146 C145 2(3) . . . . ?
C143 C142 C146 C121 175(3) . . . . ?
C231 C28 C211 C216 -178.7(10) . . . . ?
C221 C28 C211 C216 -53.5(15) . . . . ?
C27 C28 C211 C216 63.4(15) . . . . ?
C231 C28 C211 C212 4.5(16) . . . . ?
C221 C28 C211 C212 129.6(10) . . . . ?
C27 C28 C211 C212 -113.4(12) . . . . ?
C216 C211 C212 C213 1.4(17) . . . . ?
C28 C211 C212 C213 178.8(13) . . . . ?
C211 C212 C213 C214 -2(3) . . . . ?
C212 C213 C214 C215 3(3) . . . . ?
C212 C213 C214 C217 -178.3(14) . . . . ?
C213 C214 C215 C216 -4(2) . . . . ?
C217 C214 C215 C216 177.3(12) . . . . ?
C214 C215 C216 C211 4(2) . . . . ?
C212 C211 C216 C215 -2.7(17) . . . . ?
C28 C211 C216 C215 -180.0(12) . . . . ?
C213 C214 C217 C219 177.8(16) . . . . ?
C215 C214 C217 C219 -4(2) . . . . ?
C213 C214 C217 C218 54(2) . . . . ?
C215 C214 C217 C218 -127.1(12) . . . . ?
C213 C214 C217 C220 -63(2) . . . . ?
C215 C214 C217 C220 115.3(14) . . . . ?
C231 C28 C221 C222 90.9(16) . . . . ?
C211 C28 C221 C222 -34.5(16) . . . . ?
C27 C28 C221 C222 -153.3(12) . . . . ?
C231 C28 C221 C226 -77.9(15) . . . . ?
C211 C28 C221 C226 156.7(12) . . . . ?
C27 C28 C221 C226 37.8(17) . . . . ?
C226 C221 C222 C223 -5(2) . . . . ?
C28 C221 C222 C223 -174.3(11) . . . . ?
C221 C222 C223 C224 3(2) . . . . ?
C222 C223 C224 C225 1(2) . . . . ?
C222 C223 C224 C227 176.2(12) . . . . ?
C223 C224 C225 C226 -1.1(19) . . . . ?
C227 C224 C225 C226 -176.6(12) . . . . ?
C222 C221 C226 C225 5(2) . . . . ?
C28 C221 C226 C225 173.8(11) . . . . ?
C224 C225 C226 C221 -2(2) . . . . ?
C223 C224 C227 C230 -142.5(16) . . . . ?
C225 C224 C227 C230 33(2) . . . . ?
C223 C224 C227 C228 91.3(16) . . . . ?
C225 C224 C227 C228 -93.4(17) . . . . ?
C223 C224 C227 C229 -19(2) . . . . ?
C225 C224 C227 C229 155.8(14) . . . . ?
C211 C28 C231 C232 99.0(15) . . . . ?
C221 C28 C231 C232 -21.9(18) . . . . ?
C27 C28 C231 C232 -139.6(13) . . . . ?
C211 C28 C231 C236 -74.5(14) . . . . ?
C221 C28 C231 C236 164.7(11) . . . . ?
C27 C28 C231 C236 47.0(16) . . . . ?
C236 C231 C232 C233 -6(2) . . . . ?
C28 C231 C232 C233 -179.4(12) . . . . ?
C231 C232 C233 C234 10(2) . . . . ?
C232 C233 C234 C235 -7(2) . . . . ?
C232 C233 C234 C237 -176.8(15) . . . . ?
C233 C234 C235 C236 0(3) . . . . ?
C237 C234 C235 C236 169.1(16) . . . . ?
C234 C235 C236 C231 5(3) . . . . ?
C232 C231 C236 C235 -2(2) . . . . ?
C28 C231 C236 C235 172.0(14) . . . . ?
C233 C234 C237 C239 -15(3) . . . . ?
C235 C234 C237 C239 176.2(16) . . . . ?
C233 C234 C237 C238 121.8(17) . . . . ?
C235 C234 C237 C238 -47(3) . . . . ?
C233 C234 C237 C240 -131.6(16) . . . . ?
C235 C234 C237 C240 60(2) . . . . ?
C331 C38 C311 C312 128.3(13) . . . . ?
C321 C38 C311 C312 5.5(15) . . . . ?
C37 C38 C311 C312 -107.2(15) . . . . ?
C331 C38 C311 C316 -55.6(14) . . . . ?
C321 C38 C311 C316 -178.5(9) . . . . ?
C37 C38 C311 C316 68.8(15) . . . . ?
C316 C311 C312 C313 3.7(18) . . . . ?
C38 C311 C312 C313 179.9(10) . . . . ?
C311 C312 C313 C314 -5(2) . . . . ?
C312 C313 C314 C315 5(2) . . . . ?
C312 C313 C314 C317 -178.0(11) . . . . ?
C313 C314 C315 C316 -3(2) . . . . ?
C317 C314 C315 C316 179.4(10) . . . . ?
C314 C315 C316 C311 2.4(19) . . . . ?
C312 C311 C316 C315 -2.4(17) . . . . ?
C38 C311 C316 C315 -178.8(10) . . . . ?
C315 C314 C317 C318 -115.4(16) . . . . ?
C313 C314 C317 C318 67.4(17) . . . . ?
C315 C314 C317 C320 120.2(16) . . . . ?
C313 C314 C317 C320 -57.0(16) . . . . ?
C315 C314 C317 C319 5.5(19) . . . . ?
C313 C314 C317 C319 -171.7(11) . . . . ?
C331 C38 C321 C326 -14.3(19) . . . . ?
C311 C38 C321 C326 107.5(13) . . . . ?
C37 C38 C321 C326 -133.4(12) . . . . ?
C331 C38 C321 C322 162.1(13) . . . . ?
C311 C38 C321 C322 -76.0(14) . . . . ?
C37 C38 C321 C322 43.0(17) . . . . ?
C326 C321 C322 C323 -7(2) . . . . ?
C38 C321 C322 C323 176.4(14) . . . . ?
C321 C322 C323 C324 8(2) . . . . ?
C322 C323 C324 C325 -5(2) . . . . ?
C322 C323 C324 C327 -179.9(15) . . . . ?
C323 C324 C325 C326 2(2) . . . . ?
C327 C324 C325 C326 177.1(15) . . . . ?
C324 C325 C326 C321 -2(2) . . . . ?
C322 C321 C326 C325 4(2) . . . . ?
C38 C321 C326 C325 -179.2(14) . . . . ?
C323 C324 C327 C330 -108.2(15) . . . . ?
C325 C324 C327 C330 77.2(16) . . . . ?
C323 C324 C327 C329 131.3(15) . . . . ?
C325 C324 C327 C329 -43(2) . . . . ?
C323 C324 C327 C328 6(2) . . . . ?
C325 C324 C327 C328 -168.2(13) . . . . ?
C321 C38 C331 C332 -84.9(19) . . . . ?
C311 C38 C331 C332 154.1(16) . . . . ?
C37 C38 C331 C332 29(2) . . . . ?
C321 C38 C331 C336 91.3(15) . . . . ?
C311 C38 C331 C336 -29.7(17) . . . . ?
C37 C38 C331 C336 -154.8(12) . . . . ?
C336 C331 C332 C333 3(3) . . . . ?
C38 C331 C332 C333 179.5(13) . . . . ?
C331 C332 C333 C334 -3(3) . . . . ?
C332 C333 C334 C335 1(3) . . . . ?
C332 C333 C334 C337 177.6(17) . . . . ?
C333 C334 C335 C336 2(3) . . . . ?
C337 C334 C335 C336 -175.5(14) . . . . ?
C332 C331 C336 C335 -1(2) . . . . ?
C38 C331 C336 C335 -177.4(11) . . . . ?
C334 C335 C336 C331 -2(2) . . . . ?
C335 C334 C337 C339 -121(3) . . . . ?
C333 C334 C337 C339 63(3) . . . . ?
C335 C334 C337 C338 126(3) . . . . ?
C333 C334 C337 C338 -50(3) . . . . ?
C335 C334 C337 C340 1(3) . . . . ?
C333 C334 C337 C340 -175(2) . . . . ?
C421 C48 C411 C416 42.8(16) . . . . ?
C431 C48 C411 C416 -75.3(13) . . . . ?
C47 C48 C411 C416 172.1(11) . . . . ?
C421 C48 C411 C412 -133.1(13) . . . . ?
C431 C48 C411 C412 108.9(14) . . . . ?
C47 C48 C411 C412 -3.8(18) . . . . ?
C416 C411 C412 C413 0(2) . . . . ?
C48 C411 C412 C413 176.8(13) . . . . ?
C411 C412 C413 C414 0(2) . . . . ?
C412 C413 C414 C415 2(2) . . . . ?
C412 C413 C414 C417 -178.9(14) . . . . ?
C413 C414 C415 C416 -4(2) . . . . ?
C417 C414 C415 C416 177.0(12) . . . . ?
C414 C415 C416 C411 4(2) . . . . ?
C412 C411 C416 C415 -2.4(18) . . . . ?
C48 C411 C416 C415 -178.8(12) . . . . ?
C415 C414 C417 C418 -176.7(14) . . . . ?
C413 C414 C417 C418 4(2) . . . . ?
C415 C414 C417 C420 -48(2) . . . . ?
C413 C414 C417 C420 132.8(15) . . . . ?
C415 C414 C417 C419 64.0(17) . . . . ?
C413 C414 C417 C419 -115.1(16) . . . . ?
C411 C48 C421 C422 51.5(14) . . . . ?
C431 C48 C421 C422 169.9(10) . . . . ?
C47 C48 C421 C422 -75.2(13) . . . . ?
C411 C48 C421 C426 -131.8(12) . . . . ?
C431 C48 C421 C426 -13.4(15) . . . . ?
C47 C48 C421 C426 101.4(14) . . . . ?
C426 C421 C422 C423 -0.3(16) . . . . ?
C48 C421 C422 C423 176.6(9) . . . . ?
C421 C422 C423 C424 -0.2(17) . . . . ?
C422 C423 C424 C425 -2.5(18) . . . . ?
C422 C423 C424 C427 -177.7(10) . . . . ?
C423 C424 C425 C426 6(2) . . . . ?
C427 C424 C425 C426 -178.6(11) . . . . ?
C424 C425 C426 C421 -7.0(19) . . . . ?
C422 C421 C426 C425 3.7(16) . . . . ?
C48 C421 C426 C425 -173.0(10) . . . . ?
C425 C424 C427 C429 -60.8(18) . . . . ?
C423 C424 C427 C429 114.0(13) . . . . ?
C425 C424 C427 C428 -178.5(12) . . . . ?
C423 C424 C427 C428 -3.8(17) . . . . ?
C425 C424 C427 C430 61.4(15) . . . . ?
C423 C424 C427 C430 -123.9(12) . . . . ?
C411 C48 C431 C436 12.2(15) . . . . ?
C421 C48 C431 C436 -105.9(13) . . . . ?
C47 C48 C431 C436 130.7(12) . . . . ?
C411 C48 C431 C432 -163.5(9) . . . . ?
C421 C48 C431 C432 78.4(11) . . . . ?
C47 C48 C431 C432 -45.0(12) . . . . ?
C436 C431 C432 C433 4.5(16) . . . . ?
C48 C431 C432 C433 -179.1(10) . . . . ?
C431 C432 C433 C434 -3(2) . . . . ?
C432 C433 C434 C435 1(2) . . . . ?
C432 C433 C434 C437 179.7(12) . . . . ?
C433 C434 C435 C436 -1(2) . . . . ?
C437 C434 C435 C436 -179.0(12) . . . . ?
C434 C435 C436 C431 2(2) . . . . ?
C432 C431 C436 C435 -4.2(19) . . . . ?
C48 C431 C436 C435 179.9(12) . . . . ?
C433 C434 C437 C438 -17(2) . . . . ?
C435 C434 C437 C438 161.2(12) . . . . ?
C433 C434 C437 C439 103.8(16) . . . . ?
C435 C434 C437 C439 -77.8(15) . . . . ?
C433 C434 C437 C440 -136.2(14) . . . . ?
C435 C434 C437 C440 42.2(19) . . . . ?
O6 Si1 C511 C512 172.9(12) . . . . ?
C521 Si1 C511 C512 58.0(13) . . . . ?
C531 Si1 C511 C512 -71.8(14) . . . . ?
O6 Si1 C511 C516 -10.7(13) . . . . ?
C521 Si1 C511 C516 -125.6(11) . . . . ?
C531 Si1 C511 C516 104.6(12) . . . . ?
C516 C511 C512 C513 0(2) . . . . ?
Si1 C511 C512 C513 176.9(12) . . . . ?
C511 C512 C513 C514 2(3) . . . . ?
C512 C513 C514 C515 1(3) . . . . ?
C513 C514 C515 C516 -7(3) . . . . ?
C514 C515 C516 C511 10(2) . . . . ?
C512 C511 C516 C515 -7(2) . . . . ?
Si1 C511 C516 C515 176.5(12) . . . . ?
O6 Si1 C521 C522 74.8(5) . . . . ?
C511 Si1 C521 C522 -170.0(5) . . . . ?
C531 Si1 C521 C522 -43.6(6) . . . . ?
O6 Si1 C521 C526 -98.3(5) . . . . ?
C511 Si1 C521 C526 16.9(6) . . . . ?
C531 Si1 C521 C526 143.4(5) . . . . ?
C526 C521 C522 C523 0.0 . . . . ?
Si1 C521 C522 C523 -173.0(5) . . . . ?
C521 C522 C523 C524 0.0 . . . . ?
C522 C523 C524 C525 0.0 . . . . ?
C523 C524 C525 C526 0.0 . . . . ?
C524 C525 C526 C521 0.0 . . . . ?
C522 C521 C526 C525 0.0 . . . . ?
Si1 C521 C526 C525 173.1(5) . . . . ?
O6 Si1 C531 C534 -52.7(11) . . . . ?
C511 Si1 C531 C534 -167.8(9) . . . . ?
C521 Si1 C531 C534 65.2(10) . . . . ?
O6 Si1 C531 C533 -176.4(9) . . . . ?
C511 Si1 C531 C533 68.6(12) . . . . ?
C521 Si1 C531 C533 -58.5(11) . . . . ?
O6 Si1 C531 C532 69.0(9) . . . . ?
C511 Si1 C531 C532 -46.0(10) . . . . ?
C521 Si1 C531 C532 -173.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.087


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.050 0.392 1924 367 ' '
2 0.240 0.778 0.008 7 1 ' '
3 0.760 0.222 0.992 7 1 ' '
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT026_3-7_2CH3CN-5_2H2O   
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         25 %     
RESPONSE: The spots were very broad and weak resulting in less intense 
reflections.
;
# end Validation Reply Form

#===END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    'Air-sensitive, Efflorescent'
