# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mo_CHEM0118_a0ma
_database_code_depnum_ccdc_archive 'CCDC 1818549'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H76 O16 Si10'
_chemical_formula_sum            'C64 H76 O16 Si10'
_chemical_formula_weight         1382.14

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.0299(19)
_cell_length_b                   14.344(2)
_cell_length_c                   18.693(3)
_cell_angle_alpha                78.286(4)
_cell_angle_beta                 82.614(4)
_cell_angle_gamma                70.360(4)
_cell_volume                     3461.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9399
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      32.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed X-ray Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon100 CMOS Detector'
_diffrn_measurement_method       'ω & φ scan'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            80362
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12224
_reflns_number_gt                10781
_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       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_cell_refinement       'SAINT v8.34A (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker AXS, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et. al, 2008)'
_computing_publication_material  
'shelXle (Hübschle, Sheldrick and Dittrich, 2011) & publCIF (Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+3.2272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12224
_refine_ls_number_parameters     821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
Si1 Si 0.56518(4) 0.29948(4) 0.18473(3) 0.01227(13) Uani 1 1 d . . . . .
Si2 Si 0.42101(4) 0.48757(4) 0.25225(3) 0.01199(13) Uani 1 1 d . . . . .
Si3 Si 0.41825(4) 0.34309(4) 0.39911(3) 0.01412(13) Uani 1 1 d . . . . .
Si4 Si 0.44591(4) 0.18261(4) 0.29677(3) 0.01268(13) Uani 1 1 d . . . . .
Si5 Si 0.23757(4) 0.21301(4) 0.23009(3) 0.01316(13) Uani 1 1 d . . . . .
Si6 Si 0.11470(4) 0.40450(4) 0.28598(3) 0.01279(13) Uani 1 1 d . . . . .
Si7 Si 0.23269(4) 0.51135(4) 0.16500(3) 0.01174(13) Uani 1 1 d . . . . .
Si8 Si 0.29033(4) 0.33176(4) 0.08005(3) 0.01203(13) Uani 1 1 d . . . . .
Si9 Si 0.51619(4) 0.29318(4) 0.02726(3) 0.01346(13) Uani 1 1 d . . . . .
Si10 Si 0.19262(4) 0.39994(4) 0.43600(3) 0.01573(13) Uani 1 1 d . . . . .
O1 O 0.50962(11) 0.40460(11) 0.21373(8) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.40765(11) 0.44363(11) 0.33848(8) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.44012(11) 0.24816(11) 0.35872(8) 0.0191(3) Uani 1 1 d . . . . .
O4 O 0.51257(11) 0.21570(11) 0.22498(8) 0.0178(3) Uani 1 1 d . . . . .
O5 O 0.33294(11) 0.20302(11) 0.27393(8) 0.0198(3) Uani 1 1 d . . . . .
O6 O 0.25576(11) 0.25294(11) 0.14386(8) 0.0178(3) Uani 1 1 d . . . . .
O7 O 0.28828(11) 0.42917(11) 0.11263(8) 0.0162(3) Uani 1 1 d . . . . .
O8 O 0.14139(10) 0.48097(11) 0.21593(8) 0.0157(3) Uani 1 1 d . . . . .
O9 O 0.13976(11) 0.29485(11) 0.26351(8) 0.0182(3) Uani 1 1 d . . . . .
O10 O 0.31461(11) 0.51304(11) 0.21715(8) 0.0168(3) Uani 1 1 d . . . . .
O11 O 0.40445(10) 0.27966(11) 0.04968(8) 0.0154(3) Uani 1 1 d . . . . .
O12 O 0.55570(11) 0.31727(11) 0.09788(8) 0.0164(3) Uani 1 1 d . . . . .
O13 O 0.31382(11) 0.35796(11) 0.45009(8) 0.0188(3) Uani 1 1 d . . . . .
O14 O 0.18383(11) 0.39600(11) 0.35066(8) 0.0186(3) Uani 1 1 d . . . . .
O15 O 0.81026(13) -0.24254(13) 0.19269(10) 0.0321(4) Uani 1 1 d . . . . .
H15O H 0.8410 -0.3042 0.1929 0.039 Uiso 1 1 d . U . . .
O16 O 0.07055(15) 0.18279(16) 0.72515(10) 0.0396(5) Uani 1 1 d . . . . .
H16O H 0.113(3) 0.194(3) 0.755(2) 0.073(12) Uiso 1 1 d . . . . .
C1 C 0.70069(16) 0.25533(16) 0.20421(12) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.75940(18) 0.31889(18) 0.18260(14) 0.0265(5) Uani 1 1 d . . . . .
H2 H 0.7286 0.3861 0.1594 0.032 Uiso 1 1 calc R U . . .
C3 C 0.86205(19) 0.2858(2) 0.19440(16) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.9011 0.3300 0.1789 0.042 Uiso 1 1 calc R U . . .
C4 C 0.90682(19) 0.1894(2) 0.22852(18) 0.0411(7) Uani 1 1 d . . . . .
H4 H 0.9766 0.1674 0.2380 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8523(2) 0.1253(2) 0.2489(2) 0.0549(9) Uani 1 1 d . . . . .
H5 H 0.8845 0.0578 0.2709 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7485(2) 0.1583(2) 0.23753(18) 0.0410(7) Uani 1 1 d . . . . .
H6 H 0.7106 0.1132 0.2530 0.049 Uiso 1 1 calc R U . . .
C7 C 0.45349(16) 0.60445(15) 0.23917(11) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.55355(17) 0.60240(17) 0.23986(13) 0.0223(5) Uani 1 1 d . . . . .
H8 H 0.6055 0.5396 0.2496 0.027 Uiso 1 1 calc R U . . .
C9 C 0.57845(19) 0.69026(19) 0.22661(15) 0.0309(6) Uani 1 1 d . . . . .
H9 H 0.6469 0.6876 0.2277 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5030(2) 0.78228(19) 0.21180(15) 0.0325(6) Uani 1 1 d . . . . .
H10 H 0.5200 0.8426 0.2020 0.039 Uiso 1 1 calc R U . . .
C11 C 0.40351(19) 0.78629(18) 0.21125(14) 0.0290(5) Uani 1 1 d . . . . .
H11 H 0.3518 0.8493 0.2019 0.035 Uiso 1 1 calc R U . . .
C12 C 0.37933(17) 0.69805(16) 0.22436(13) 0.0207(5) Uani 1 1 d . . . . .
H12 H 0.3108 0.7013 0.2232 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52426(16) 0.32135(16) 0.45625(12) 0.0175(4) Uani 1 1 d . . . . .
C14 C 0.62223(18) 0.25971(19) 0.43884(15) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.6342 0.2268 0.3977 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7021(2) 0.2461(2) 0.48084(18) 0.0401(7) Uani 1 1 d . . . . .
H15 H 0.7681 0.2039 0.4685 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6856(2) 0.2938(2) 0.54073(18) 0.0439(7) Uani 1 1 d . . . . .
H16 H 0.7402 0.2841 0.5696 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5899(2) 0.3555(2) 0.55867(16) 0.0437(7) Uani 1 1 d . . . . .
H17 H 0.5786 0.3886 0.5997 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5100(2) 0.36911(19) 0.51649(14) 0.0298(6) Uani 1 1 d . . . . .
H18 H 0.4444 0.4119 0.5290 0.036 Uiso 1 1 calc R U . . .
C19 C 0.50228(16) 0.04845(16) 0.33399(12) 0.0185(5) Uani 1 1 d . . . . .
C20 C 0.4682(2) 0.0082(2) 0.40298(16) 0.0443(8) Uani 1 1 d . . . . .
H20 H 0.4184 0.0512 0.4316 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5061(3) -0.0934(2) 0.43015(17) 0.0532(9) Uani 1 1 d . . . . .
H21 H 0.4817 -0.1198 0.4770 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5790(2) -0.15673(19) 0.38968(15) 0.0360(6) Uani 1 1 d . . . . .
H22 H 0.6056 -0.2263 0.4088 0.043 Uiso 1 1 calc R U . . .
C23 C 0.61302(18) -0.11839(17) 0.32147(14) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.6629 -0.1617 0.2931 0.032 Uiso 1 1 calc R U . . .
C24 C 0.57466(17) -0.01673(16) 0.29399(13) 0.0209(5) Uani 1 1 d . . . . .
H24 H 0.5985 0.0088 0.2467 0.025 Uiso 1 1 calc R U . . .
C25 C 0.20874(16) 0.09386(16) 0.24137(12) 0.0188(5) Uani 1 1 d . . . . .
C26 C 0.2116(2) 0.0325(2) 0.30912(15) 0.0372(6) Uani 1 1 d . . . . .
H26 H 0.2372 0.0471 0.3487 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1775(3) -0.0504(2) 0.32013(17) 0.0498(9) Uani 1 1 d . . . . .
H27 H 0.1792 -0.0912 0.3671 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1416(2) -0.0733(2) 0.26304(17) 0.0398(7) Uani 1 1 d . . . . .
H28 H 0.1175 -0.1293 0.2707 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1405(2) -0.0153(2) 0.19532(16) 0.0334(6) Uani 1 1 d . . . . .
H29 H 0.1171 -0.0318 0.1556 0.040 Uiso 1 1 calc R U . . .
C30 C 0.17379(18) 0.06795(18) 0.18455(14) 0.0263(5) Uani 1 1 d . . . . .
H30 H 0.1725 0.1079 0.1372 0.032 Uiso 1 1 calc R U . . .
C31 C -0.02280(16) 0.45125(16) 0.31248(11) 0.0163(4) Uani 1 1 d . . . . .
C32 C -0.07278(16) 0.55205(17) 0.31660(12) 0.0212(5) Uani 1 1 d . . . . .
H32 H -0.0360 0.5986 0.3053 0.025 Uiso 1 1 calc R U . . .
C33 C -0.17612(17) 0.58567(19) 0.33713(13) 0.0267(5) Uani 1 1 d . . . . .
H33 H -0.2092 0.6547 0.3398 0.032 Uiso 1 1 calc R U . . .
C34 C -0.23007(17) 0.5193(2) 0.35350(13) 0.0284(6) Uani 1 1 d . . . . .
H34 H -0.3004 0.5425 0.3676 0.034 Uiso 1 1 calc R U . . .
C35 C -0.18275(18) 0.4189(2) 0.34960(14) 0.0302(6) Uani 1 1 d . . . . .
H35 H -0.2204 0.3731 0.3606 0.036 Uiso 1 1 calc R U . . .
C36 C -0.07939(17) 0.38532(18) 0.32946(13) 0.0230(5) Uani 1 1 d . . . . .
H36 H -0.0468 0.3161 0.3273 0.028 Uiso 1 1 calc R U . . .
C37 C 0.17597(15) 0.63687(16) 0.11080(12) 0.0155(4) Uani 1 1 d . . . . .
C38 C 0.10254(17) 0.71066(16) 0.14497(13) 0.0209(5) Uani 1 1 d . . . . .
H38 H 0.0856 0.6961 0.1960 0.025 Uiso 1 1 calc R U . . .
C39 C 0.05428(18) 0.80413(17) 0.10593(14) 0.0269(5) Uani 1 1 d . . . . .
H39 H 0.0047 0.8533 0.1300 0.032 Uiso 1 1 calc R U . . .
C40 C 0.07830(18) 0.82593(18) 0.03167(15) 0.0289(6) Uani 1 1 d . . . . .
H40 H 0.0440 0.8896 0.0046 0.035 Uiso 1 1 calc R U . . .
C41 C 0.15182(18) 0.75563(18) -0.00321(14) 0.0269(5) Uani 1 1 d . . . . .
H41 H 0.1693 0.7715 -0.0540 0.032 Uiso 1 1 calc R U . . .
C42 C 0.20027(16) 0.66155(17) 0.03591(12) 0.0199(5) Uani 1 1 d . . . . .
H42 H 0.2506 0.6133 0.0115 0.024 Uiso 1 1 calc R U . . .
C43 C 0.20228(16) 0.37043(16) 0.00627(12) 0.0163(4) Uani 1 1 d . . . . .
C44 C 0.22675(17) 0.41707(17) -0.06380(13) 0.0222(5) Uani 1 1 d . . . . .
H44 H 0.2912 0.4267 -0.0740 0.027 Uiso 1 1 calc R U . . .
C45 C 0.15952(18) 0.44948(17) -0.11852(13) 0.0255(5) Uani 1 1 d . . . . .
H45 H 0.1778 0.4810 -0.1656 0.031 Uiso 1 1 calc R U . . .
C46 C 0.06513(18) 0.43568(18) -0.10437(14) 0.0280(5) Uani 1 1 d . . . . .
H46 H 0.0185 0.4580 -0.1417 0.034 Uiso 1 1 calc R U . . .
C47 C 0.03908(17) 0.38944(19) -0.03602(14) 0.0284(5) Uani 1 1 d . . . . .
H47 H -0.0254 0.3797 -0.0265 0.034 Uiso 1 1 calc R U . . .
C48 C 0.10679(16) 0.35707(17) 0.01893(13) 0.0226(5) Uani 1 1 d . . . . .
H48 H 0.0880 0.3254 0.0658 0.027 Uiso 1 1 calc R U . . .
C49 C 0.50539(17) 0.39976(17) -0.04849(12) 0.0213(5) Uani 1 1 d . . . . .
H49A H 0.4540 0.4600 -0.0344 0.032 Uiso 1 1 calc R U . . .
H49B H 0.4855 0.3844 -0.0920 0.032 Uiso 1 1 calc R U . . .
H49C H 0.5709 0.4117 -0.0595 0.032 Uiso 1 1 calc R U . . .
C50 C 0.60322(16) 0.17389(16) 0.00177(12) 0.0190(5) Uani 1 1 d . . . . .
H50A H 0.5724 0.1552 -0.0357 0.023 Uiso 1 1 calc R U . . .
H50B H 0.6673 0.1848 -0.0207 0.023 Uiso 1 1 calc R U . . .
C51 C 0.62780(17) 0.08649(17) 0.06589(13) 0.0226(5) Uani 1 1 d . . . . .
H51A H 0.5631 0.0777 0.0889 0.027 Uiso 1 1 calc R U . . .
H51B H 0.6591 0.1058 0.1027 0.027 Uiso 1 1 calc R U . . .
C52 C 0.69852(17) -0.01643(17) 0.04884(13) 0.0225(5) Uani 1 1 d . . . . .
C53 C 0.72139(18) -0.08620(17) 0.12320(14) 0.0266(5) Uani 1 1 d . . . . .
H53A H 0.7569 -0.0580 0.1514 0.032 Uiso 1 1 calc R U . . .
H53B H 0.6562 -0.0861 0.1507 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7846(2) -0.19350(18) 0.11936(14) 0.0293(6) Uani 1 1 d . . . . .
H54A H 0.7458 -0.2275 0.0993 0.035 Uiso 1 1 calc R U . . .
H54B H 0.8470 -0.1957 0.0873 0.035 Uiso 1 1 calc R U . . .
C55 C 0.79781(18) -0.00521(19) 0.00979(15) 0.0315(6) Uani 1 1 d . . . . .
H55A H 0.7835 0.0416 -0.0366 0.047 Uiso 1 1 calc R U . . .
H55B H 0.8430 -0.0708 0.0000 0.047 Uiso 1 1 calc R U . . .
H55C H 0.8306 0.0208 0.0409 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6476(2) -0.05762(19) 0.00090(15) 0.0327(6) Uani 1 1 d . . . . .
H56A H 0.6285 -0.0088 -0.0440 0.049 Uiso 1 1 calc R U . . .
H56B H 0.5868 -0.0696 0.0276 0.049 Uiso 1 1 calc R U . . .
H56C H 0.6949 -0.1209 -0.0116 0.049 Uiso 1 1 calc R U . . .
C57 C 0.14007(19) 0.53166(18) 0.44951(14) 0.0277(5) Uani 1 1 d . . . . .
H57A H 0.1805 0.5707 0.4191 0.042 Uiso 1 1 calc R U . . .
H57B H 0.1420 0.5350 0.5011 0.042 Uiso 1 1 calc R U . . .
H57C H 0.0697 0.5594 0.4355 0.042 Uiso 1 1 calc R U . . .
C58 C 0.12609(17) 0.31714(17) 0.49443(12) 0.0223(5) Uani 1 1 d . . . . .
H58A H 0.1191 0.3297 0.5453 0.027 Uiso 1 1 calc R U . . .
H58B H 0.0569 0.3361 0.4777 0.027 Uiso 1 1 calc R U . . .
C59 C 0.17791(19) 0.20447(18) 0.49487(13) 0.0266(5) Uani 1 1 d . . . . .
H59A H 0.2400 0.1825 0.5220 0.032 Uiso 1 1 calc R U . . .
H59B H 0.1993 0.1940 0.4437 0.032 Uiso 1 1 calc R U . . .
C60 C 0.1126(2) 0.13580(19) 0.52922(13) 0.0301(6) Uani 1 1 d . . . . .
C61 C 0.06229(19) 0.15872(19) 0.60434(13) 0.0277(5) Uani 1 1 d . . . . .
H61A H 0.0123 0.2271 0.5970 0.033 Uiso 1 1 calc R U . . .
H61B H 0.0242 0.1111 0.6240 0.033 Uiso 1 1 calc R U . . .
C62 C 0.13108(19) 0.15333(19) 0.66112(13) 0.0286(5) Uani 1 1 d . . . . .
H62A H 0.1780 0.0840 0.6730 0.034 Uiso 1 1 calc R U . . .
H62B H 0.1719 0.1986 0.6423 0.034 Uiso 1 1 calc R U . . .
C63 C 0.0288(2) 0.1507(2) 0.47898(16) 0.0441(7) Uani 1 1 d . . . . .
H63A H 0.0593 0.1370 0.4305 0.066 Uiso 1 1 calc R U . . .
H63B H -0.0168 0.2201 0.4746 0.066 Uiso 1 1 calc R U . . .
H63C H -0.0096 0.1046 0.4997 0.066 Uiso 1 1 calc R U . . .
C64 C 0.1821(3) 0.0267(2) 0.53653(16) 0.0439(7) Uani 1 1 d . . . . .
H64A H 0.2385 0.0174 0.5660 0.066 Uiso 1 1 calc R U . . .
H64B H 0.2088 0.0109 0.4878 0.066 Uiso 1 1 calc R U . . .
H64C H 0.1436 -0.0181 0.5604 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O12 1.6071(15) . ?
Si1 O1 1.6150(14) . ?
Si1 O4 1.6253(15) . ?
Si1 C1 1.850(2) . ?
Si2 O10 1.6063(15) . ?
Si2 O1 1.6135(14) . ?
Si2 O2 1.6185(15) . ?
Si2 C7 1.843(2) . ?
Si3 O3 1.6111(15) . ?
Si3 O13 1.6166(15) . ?
Si3 O2 1.6193(16) . ?
Si3 C13 1.847(2) . ?
Si4 O5 1.6098(15) . ?
Si4 O3 1.6119(15) . ?
Si4 O4 1.6179(15) . ?
Si4 C19 1.841(2) . ?
Si5 O5 1.6087(15) . ?
Si5 O6 1.6151(15) . ?
Si5 O9 1.6266(15) . ?
Si5 C25 1.851(2) . ?
Si6 O14 1.6062(15) . ?
Si6 O8 1.6200(15) . ?
Si6 O9 1.6224(15) . ?
Si6 C31 1.854(2) . ?
Si7 O10 1.6089(15) . ?
Si7 O7 1.6156(15) . ?
Si7 O8 1.6219(15) . ?
Si7 C37 1.845(2) . ?
Si8 O11 1.6058(14) . ?
Si8 O6 1.6152(15) . ?
Si8 O7 1.6243(15) . ?
Si8 C43 1.845(2) . ?
Si9 O12 1.6344(15) . ?
Si9 O11 1.6351(14) . ?
Si9 C49 1.840(2) . ?
Si9 C50 1.850(2) . ?
Si10 O14 1.6294(15) . ?
Si10 O13 1.6388(15) . ?
Si10 C57 1.840(2) . ?
Si10 C58 1.852(2) . ?
O15 C54 1.438(3) . ?
O15 H15O 0.8433 . ?
O16 C62 1.427(3) . ?
O16 H16O 0.94(4) . ?
C1 C6 1.380(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.393(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 C30 1.387(3) . ?
C26 C27 1.393(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.400(3) . ?
C37 C38 1.401(3) . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.400(3) . ?
C43 C44 1.401(3) . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.527(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.546(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C56 1.525(3) . ?
C52 C55 1.530(3) . ?
C52 C53 1.540(3) . ?
C53 C54 1.507(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.532(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.556(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C64 1.530(4) . ?
C60 C63 1.530(4) . ?
C60 C61 1.535(3) . ?
C61 C62 1.498(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O12 Si1 O1 108.92(8) . . ?
O12 Si1 O4 109.30(8) . . ?
O1 Si1 O4 110.44(8) . . ?
O12 Si1 C1 109.45(9) . . ?
O1 Si1 C1 108.99(9) . . ?
O4 Si1 C1 109.73(9) . . ?
O10 Si2 O1 111.03(8) . . ?
O10 Si2 O2 108.03(8) . . ?
O1 Si2 O2 109.10(8) . . ?
O10 Si2 C7 108.22(9) . . ?
O1 Si2 C7 109.69(9) . . ?
O2 Si2 C7 110.77(9) . . ?
O3 Si3 O13 109.82(8) . . ?
O3 Si3 O2 109.59(8) . . ?
O13 Si3 O2 108.95(8) . . ?
O3 Si3 C13 109.39(9) . . ?
O13 Si3 C13 109.58(9) . . ?
O2 Si3 C13 109.49(9) . . ?
O5 Si4 O3 108.97(8) . . ?
O5 Si4 O4 108.59(8) . . ?
O3 Si4 O4 110.01(8) . . ?
O5 Si4 C19 109.47(9) . . ?
O3 Si4 C19 109.18(9) . . ?
O4 Si4 C19 110.59(9) . . ?
O5 Si5 O6 110.85(8) . . ?
O5 Si5 O9 106.85(8) . . ?
O6 Si5 O9 108.99(8) . . ?
O5 Si5 C25 113.12(9) . . ?
O6 Si5 C25 108.97(9) . . ?
O9 Si5 C25 107.93(9) . . ?
O14 Si6 O8 108.25(8) . . ?
O14 Si6 O9 109.64(8) . . ?
O8 Si6 O9 109.25(8) . . ?
O14 Si6 C31 112.55(9) . . ?
O8 Si6 C31 109.08(9) . . ?
O9 Si6 C31 108.03(9) . . ?
O10 Si7 O7 108.40(8) . . ?
O10 Si7 O8 108.65(8) . . ?
O7 Si7 O8 110.29(8) . . ?
O10 Si7 C37 111.08(9) . . ?
O7 Si7 C37 111.26(9) . . ?
O8 Si7 C37 107.13(9) . . ?
O11 Si8 O6 109.49(8) . . ?
O11 Si8 O7 107.93(8) . . ?
O6 Si8 O7 110.06(8) . . ?
O11 Si8 C43 110.74(9) . . ?
O6 Si8 C43 108.52(9) . . ?
O7 Si8 C43 110.09(9) . . ?
O12 Si9 O11 108.77(8) . . ?
O12 Si9 C49 108.90(9) . . ?
O11 Si9 C49 109.11(9) . . ?
O12 Si9 C50 110.11(9) . . ?
O11 Si9 C50 107.81(9) . . ?
C49 Si9 C50 112.09(10) . . ?
O14 Si10 O13 106.62(8) . . ?
O14 Si10 C57 108.48(10) . . ?
O13 Si10 C57 109.28(10) . . ?
O14 Si10 C58 108.28(10) . . ?
O13 Si10 C58 110.52(9) . . ?
C57 Si10 C58 113.41(11) . . ?
Si2 O1 Si1 157.34(11) . . ?
Si2 O2 Si3 145.27(10) . . ?
Si3 O3 Si4 161.05(11) . . ?
Si4 O4 Si1 144.78(10) . . ?
Si5 O5 Si4 163.57(11) . . ?
Si5 O6 Si8 148.99(10) . . ?
Si7 O7 Si8 148.89(10) . . ?
Si6 O8 Si7 144.61(10) . . ?
Si6 O9 Si5 136.82(10) . . ?
Si2 O10 Si7 160.25(10) . . ?
Si8 O11 Si9 145.13(10) . . ?
Si1 O12 Si9 150.25(10) . . ?
Si3 O13 Si10 135.72(10) . . ?
Si6 O14 Si10 149.17(10) . . ?
C54 O15 H15O 109.4 . . ?
C62 O16 H16O 107(2) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 Si1 122.01(18) . . ?
C2 C1 Si1 120.48(17) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 C8 117.7(2) . . ?
C12 C7 Si2 120.87(16) . . ?
C8 C7 Si2 121.30(16) . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 Si3 120.87(17) . . ?
C14 C13 Si3 121.24(17) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C24 C19 C20 117.8(2) . . ?
C24 C19 Si4 122.05(17) . . ?
C20 C19 Si4 120.09(17) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.4(2) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C30 117.6(2) . . ?
C26 C25 Si5 120.76(18) . . ?
C30 C25 Si5 121.38(18) . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.5(2) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C36 117.87(19) . . ?
C32 C31 Si6 121.73(17) . . ?
C36 C31 Si6 120.40(16) . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.5(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 121.3(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C37 C38 117.8(2) . . ?
C42 C37 Si7 123.10(16) . . ?
C38 C37 Si7 119.09(16) . . ?
C39 C38 C37 121.2(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.0(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.9(2) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C48 C43 C44 117.4(2) . . ?
C48 C43 Si8 121.06(17) . . ?
C44 C43 Si8 121.53(16) . . ?
C45 C44 C43 121.7(2) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.0(2) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
Si9 C49 H49A 109.5 . . ?
Si9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 Si9 114.10(15) . . ?
C51 C50 H50A 108.7 . . ?
Si9 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
Si9 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 C52 117.28(18) . . ?
C50 C51 H51A 108.0 . . ?
C52 C51 H51A 108.0 . . ?
C50 C51 H51B 108.0 . . ?
C52 C51 H51B 108.0 . . ?
H51A C51 H51B 107.2 . . ?
C56 C52 C55 109.7(2) . . ?
C56 C52 C53 111.4(2) . . ?
C55 C52 C53 109.0(2) . . ?
C56 C52 C51 110.6(2) . . ?
C55 C52 C51 109.71(19) . . ?
C53 C52 C51 106.40(18) . . ?
C54 C53 C52 115.4(2) . . ?
C54 C53 H53A 108.4 . . ?
C52 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
O15 C54 C53 107.24(19) . . ?
O15 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O15 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si10 C57 H57A 109.5 . . ?
Si10 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si10 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Si10 115.18(16) . . ?
C59 C58 H58A 108.5 . . ?
Si10 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
Si10 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 C60 115.7(2) . . ?
C58 C59 H59A 108.3 . . ?
C60 C59 H59A 108.3 . . ?
C58 C59 H59B 108.3 . . ?
C60 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C64 C60 C63 108.8(2) . . ?
C64 C60 C61 110.1(2) . . ?
C63 C60 C61 108.1(2) . . ?
C64 C60 C59 107.8(2) . . ?
C63 C60 C59 110.0(2) . . ?
C61 C60 C59 112.0(2) . . ?
C62 C61 C60 116.8(2) . . ?
C62 C61 H61A 108.1 . . ?
C60 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C60 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
O16 C62 C61 108.6(2) . . ?
O16 C62 H62A 110.0 . . ?
C61 C62 H62A 110.0 . . ?
O16 C62 H62B 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
O10 Si2 O1 Si1 -53.8(3) . . . . ?
O2 Si2 O1 Si1 65.2(3) . . . . ?
C7 Si2 O1 Si1 -173.3(3) . . . . ?
O12 Si1 O1 Si2 101.7(3) . . . . ?
O4 Si1 O1 Si2 -18.3(3) . . . . ?
C1 Si1 O1 Si2 -138.9(3) . . . . ?
O10 Si2 O2 Si3 91.75(18) . . . . ?
O1 Si2 O2 Si3 -29.1(2) . . . . ?
C7 Si2 O2 Si3 -149.89(17) . . . . ?
O3 Si3 O2 Si2 -9.3(2) . . . . ?
O13 Si3 O2 Si2 -129.45(17) . . . . ?
C13 Si3 O2 Si2 110.72(18) . . . . ?
O13 Si3 O3 Si4 98.8(3) . . . . ?
O2 Si3 O3 Si4 -20.8(4) . . . . ?
C13 Si3 O3 Si4 -140.9(3) . . . . ?
O5 Si4 O3 Si3 -60.3(3) . . . . ?
O4 Si4 O3 Si3 58.6(3) . . . . ?
C19 Si4 O3 Si3 -179.9(3) . . . . ?
O5 Si4 O4 Si1 107.04(18) . . . . ?
O3 Si4 O4 Si1 -12.1(2) . . . . ?
C19 Si4 O4 Si1 -132.82(18) . . . . ?
O12 Si1 O4 Si4 -143.23(17) . . . . ?
O1 Si1 O4 Si4 -23.4(2) . . . . ?
C1 Si1 O4 Si4 96.75(19) . . . . ?
O6 Si5 O5 Si4 -37.2(4) . . . . ?
O9 Si5 O5 Si4 -155.9(4) . . . . ?
C25 Si5 O5 Si4 85.5(4) . . . . ?
O3 Si4 O5 Si5 156.7(4) . . . . ?
O4 Si4 O5 Si5 36.9(4) . . . . ?
C19 Si4 O5 Si5 -83.9(4) . . . . ?
O5 Si5 O6 Si8 -46.8(2) . . . . ?
O9 Si5 O6 Si8 70.5(2) . . . . ?
C25 Si5 O6 Si8 -171.96(19) . . . . ?
O11 Si8 O6 Si5 100.3(2) . . . . ?
O7 Si8 O6 Si5 -18.1(2) . . . . ?
C43 Si8 O6 Si5 -138.67(19) . . . . ?
O10 Si7 O7 Si8 128.29(19) . . . . ?
O8 Si7 O7 Si8 9.5(2) . . . . ?
C37 Si7 O7 Si8 -109.3(2) . . . . ?
O11 Si8 O7 Si7 -159.87(18) . . . . ?
O6 Si8 O7 Si7 -40.4(2) . . . . ?
C43 Si8 O7 Si7 79.2(2) . . . . ?
O14 Si6 O8 Si7 45.53(19) . . . . ?
O9 Si6 O8 Si7 -73.81(18) . . . . ?
C31 Si6 O8 Si7 168.30(16) . . . . ?
O10 Si7 O8 Si6 -45.16(19) . . . . ?
O7 Si7 O8 Si6 73.53(18) . . . . ?
C37 Si7 O8 Si6 -165.24(16) . . . . ?
O14 Si6 O9 Si5 -62.30(16) . . . . ?
O8 Si6 O9 Si5 56.17(17) . . . . ?
C31 Si6 O9 Si5 174.71(14) . . . . ?
O5 Si5 O9 Si6 45.00(17) . . . . ?
O6 Si5 O9 Si6 -74.83(16) . . . . ?
C25 Si5 O9 Si6 166.96(15) . . . . ?
O1 Si2 O10 Si7 -1.8(3) . . . . ?
O2 Si2 O10 Si7 -121.3(3) . . . . ?
C7 Si2 O10 Si7 118.7(3) . . . . ?
O7 Si7 O10 Si2 3.6(3) . . . . ?
O8 Si7 O10 Si2 123.4(3) . . . . ?
C37 Si7 O10 Si2 -119.0(3) . . . . ?
O6 Si8 O11 Si9 -133.20(17) . . . . ?
O7 Si8 O11 Si9 -13.4(2) . . . . ?
C43 Si8 O11 Si9 107.17(18) . . . . ?
O12 Si9 O11 Si8 56.92(19) . . . . ?
C49 Si9 O11 Si8 -61.7(2) . . . . ?
C50 Si9 O11 Si8 176.29(17) . . . . ?
O1 Si1 O12 Si9 -119.0(2) . . . . ?
O4 Si1 O12 Si9 1.8(2) . . . . ?
C1 Si1 O12 Si9 121.9(2) . . . . ?
O11 Si9 O12 Si1 37.9(2) . . . . ?
C49 Si9 O12 Si1 156.65(19) . . . . ?
C50 Si9 O12 Si1 -80.1(2) . . . . ?
O3 Si3 O13 Si10 -74.15(16) . . . . ?
O2 Si3 O13 Si10 45.89(16) . . . . ?
C13 Si3 O13 Si10 165.66(14) . . . . ?
O14 Si10 O13 Si3 18.96(17) . . . . ?
C57 Si10 O13 Si3 -98.09(16) . . . . ?
C58 Si10 O13 Si3 136.43(15) . . . . ?
O8 Si6 O14 Si10 129.8(2) . . . . ?
O9 Si6 O14 Si10 -111.1(2) . . . . ?
C31 Si6 O14 Si10 9.1(2) . . . . ?
O13 Si10 O14 Si6 169.59(19) . . . . ?
C57 Si10 O14 Si6 -72.8(2) . . . . ?
C58 Si10 O14 Si6 50.7(2) . . . . ?
O12 Si1 C1 C6 -109.9(2) . . . . ?
O1 Si1 C1 C6 131.1(2) . . . . ?
O4 Si1 C1 C6 10.0(2) . . . . ?
O12 Si1 C1 C2 67.4(2) . . . . ?
O1 Si1 C1 C2 -51.6(2) . . . . ?
O4 Si1 C1 C2 -172.70(17) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
Si1 C1 C2 C3 -177.6(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C3 C4 C5 C6 -2.3(6) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
Si1 C1 C6 C5 177.2(3) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
O10 Si2 C7 C12 19.2(2) . . . . ?
O1 Si2 C7 C12 140.47(17) . . . . ?
O2 Si2 C7 C12 -99.05(19) . . . . ?
O10 Si2 C7 C8 -157.34(17) . . . . ?
O1 Si2 C7 C8 -36.1(2) . . . . ?
O2 Si2 C7 C8 84.41(19) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
Si2 C7 C8 C9 176.93(19) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
Si2 C7 C12 C11 -177.13(18) . . . . ?
O3 Si3 C13 C18 -155.42(19) . . . . ?
O13 Si3 C13 C18 -35.0(2) . . . . ?
O2 Si3 C13 C18 84.5(2) . . . . ?
O3 Si3 C13 C14 27.2(2) . . . . ?
O13 Si3 C13 C14 147.62(18) . . . . ?
O2 Si3 C13 C14 -92.9(2) . . . . ?
C18 C13 C14 C15 0.6(4) . . . . ?
Si3 C13 C14 C15 178.1(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
Si3 C13 C18 C17 -178.2(2) . . . . ?
O5 Si4 C19 C24 104.3(2) . . . . ?
O3 Si4 C19 C24 -136.52(19) . . . . ?
O4 Si4 C19 C24 -15.3(2) . . . . ?
O5 Si4 C19 C20 -72.1(2) . . . . ?
O3 Si4 C19 C20 47.1(2) . . . . ?
O4 Si4 C19 C20 168.3(2) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
Si4 C19 C20 C21 176.7(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
Si4 C19 C24 C23 -177.02(19) . . . . ?
C22 C23 C24 C19 0.3(4) . . . . ?
O5 Si5 C25 C26 42.1(2) . . . . ?
O6 Si5 C25 C26 165.9(2) . . . . ?
O9 Si5 C25 C26 -75.9(2) . . . . ?
O5 Si5 C25 C30 -144.48(18) . . . . ?
O6 Si5 C25 C30 -20.7(2) . . . . ?
O9 Si5 C25 C30 97.52(19) . . . . ?
C30 C25 C26 C27 -2.0(4) . . . . ?
Si5 C25 C26 C27 171.7(2) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C26 C25 C30 C29 1.4(4) . . . . ?
Si5 C25 C30 C29 -172.17(18) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
O14 Si6 C31 C32 75.4(2) . . . . ?
O8 Si6 C31 C32 -44.7(2) . . . . ?
O9 Si6 C31 C32 -163.36(17) . . . . ?
O14 Si6 C31 C36 -104.15(19) . . . . ?
O8 Si6 C31 C36 135.69(18) . . . . ?
O9 Si6 C31 C36 17.0(2) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
Si6 C31 C32 C33 -179.55(18) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
Si6 C31 C36 C35 179.91(19) . . . . ?
O10 Si7 C37 C42 105.96(18) . . . . ?
O7 Si7 C37 C42 -14.9(2) . . . . ?
O8 Si7 C37 C42 -135.52(17) . . . . ?
O10 Si7 C37 C38 -76.25(18) . . . . ?
O7 Si7 C37 C38 162.89(16) . . . . ?
O8 Si7 C37 C38 42.27(19) . . . . ?
C42 C37 C38 C39 1.1(3) . . . . ?
Si7 C37 C38 C39 -176.78(18) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C39 C40 C41 -1.5(4) . . . . ?
C39 C40 C41 C42 1.6(4) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C38 C37 C42 C41 -1.0(3) . . . . ?
Si7 C37 C42 C41 176.83(17) . . . . ?
O11 Si8 C43 C48 138.99(17) . . . . ?
O6 Si8 C43 C48 18.8(2) . . . . ?
O7 Si8 C43 C48 -101.73(18) . . . . ?
O11 Si8 C43 C44 -43.0(2) . . . . ?
O6 Si8 C43 C44 -163.25(17) . . . . ?
O7 Si8 C43 C44 76.23(19) . . . . ?
C48 C43 C44 C45 0.4(3) . . . . ?
Si8 C43 C44 C45 -177.62(17) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C47 -0.3(4) . . . . ?
C45 C46 C47 C48 0.4(4) . . . . ?
C46 C47 C48 C43 -0.1(4) . . . . ?
C44 C43 C48 C47 -0.3(3) . . . . ?
Si8 C43 C48 C47 177.73(18) . . . . ?
O12 Si9 C50 C51 49.52(18) . . . . ?
O11 Si9 C50 C51 -69.00(18) . . . . ?
C49 Si9 C50 C51 170.91(16) . . . . ?
Si9 C50 C51 C52 178.88(16) . . . . ?
C50 C51 C52 C56 -66.0(3) . . . . ?
C50 C51 C52 C55 55.1(3) . . . . ?
C50 C51 C52 C53 172.9(2) . . . . ?
C56 C52 C53 C54 55.8(3) . . . . ?
C55 C52 C53 C54 -65.4(3) . . . . ?
C51 C52 C53 C54 176.4(2) . . . . ?
C52 C53 C54 O15 171.7(2) . . . . ?
O14 Si10 C58 C59 69.56(19) . . . . ?
O13 Si10 C58 C59 -46.9(2) . . . . ?
C57 Si10 C58 C59 -169.99(17) . . . . ?
Si10 C58 C59 C60 -167.07(17) . . . . ?
C58 C59 C60 C64 -170.5(2) . . . . ?
C58 C59 C60 C63 71.0(3) . . . . ?
C58 C59 C60 C61 -49.2(3) . . . . ?
C64 C60 C61 C62 64.1(3) . . . . ?
C63 C60 C61 C62 -177.2(2) . . . . ?
C59 C60 C61 C62 -55.8(3) . . . . ?
C60 C61 C62 O16 176.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16O O15 0.94(4) 1.91(4) 2.837(3) 169(3) 2_656

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.067


#===========================================================================
# start Validation Reply Form
_vrf_PLAT007_mo_CHEM0118_a0ma    
;
PROBLEM:  Number of Unrefined Donor-H Atoms ..............          1 Report
RESPONSE: Attempts to refine H15O was in vain, it resulted in large 
shift/error for y value of the atom. This may be due to the fact that this
hydrogen is not involved in the H-bonding interaction and thus its position
could be quite diversed/disordered. As a result, the atom H15O was refined 
riding.
;

_vrf_PLAT063_mo_CHEM0118_a0ma    
;
PROBLEM: Crystal Size Likely too Large for Beam Size ....       0.61 mm
RESPONSE: The crystal size is rather big, however, the beam size is 0.8 mm.
;
_vrf_PLAT154_mo_CHEM0118_a0ma    
;
PROBLEM: The su's on the Cell Angles are Equal ..........    0.00400 Degree
RESPONSE: It is accidental that the su's on the cell angles are equal, 0.004.
These su's were obtained from <i>SAINT</i>.
;
_vrf_PLAT169_mo_CHEM0118_a0ma    
;
PROBLEM: The CIF-Embedded .res File Contains AFIX 1 Recds          1 Report
RESPONSE: Attempts to refine H15O was in vain, it resulted in large 
shift/error for y value of the atom. This may be due to the fact that this
hydrogen is not involved in the H-bonding interaction and thus its position
could be quite diversed/disordered. As a result, the atom H15O was refined 
riding. However, use of AFIX 82 command also resulted in large shift/su value.
Thus, the command AFIX 1 command was used.
;
_vrf_PLAT220_mo_CHEM0118_a0ma    
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.6 Ratio
RESPONSE: The larger non-solvent C Ueq(max)/Ueq(min) Range may be due to the
rotational disorder of the moiety, say the phenyl ring. 
;
_vrf_PLAT396_mo_CHEM0118_a0ma    
;
PROBLEM: Deviating Si-O-Si Angle from 150 Deg for      O3      161.1 Degree
Deviating Si-O-Si Angle from 150 Deg for      O5      163.6 Degree
Deviating Si-O-Si Angle from 150 Deg for      O9      136.8 Degree
Deviating Si-O-Si Angle from 150 Deg for     O10      160.3 Degree
Deviating Si-O-Si Angle from 150 Deg for     O13      135.7 Degree
RESPONSE: The larger than usual Si-O-Si angle may be resulted such that the
molecule may be packed more efficiently in the unit cell. 
;
_vrf_PLAT420_mo_CHEM0118_a0ma    
;
PROBLEM: D-H Without Acceptor        O15    -   H15O   ..     Please Check
RESPONSE: There is no other potential acceptor for the H15O present.
;
_vrf_PLAT793_mo_CHEM0118_a0ma    
;
PROBLEM: The Model has Chirality at Si6     (Centro SPGR)          R Verify
The Model has Chirality at Si8     (Centro SPGR)          S Verify
The Model has Chirality at Si9     (Centro SPGR)          R Verify
The Model has Chirality at Si10    (Centro SPGR)          S Verify 
RESPONSE: 
;
_vrf_PLAT909_mo_CHEM0118_a0ma    
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          78 %
RESPONSE: 
;
_vrf_PLAT910_mo_CHEM0118_a0ma    
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ...         13 Report
RESPONSE: 
;
_vrf_PLAT911_mo_CHEM0118_a0ma    
;
PROBLEM:  Missing # FCF Refl Between THmin & STh/L=  0.595          2 Report
RESPONSE: 
;
_vrf_PLAT_mo_CHEM0118_a0ma       
;
PROBLEM: 
RESPONSE: 
;
####################################################################### 
# 
# 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_mo_chem0074_a0ma_sqd
_database_code_depnum_ccdc_archive 'CCDC 1818550'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   10.1326(7)
_cell_length_b                   34.949(2)
_cell_length_c                   21.8804(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.609(2)
_cell_angle_gamma                90
_cell_volume                     7561.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt -0.20621(3) 0.19837(2) 0.70315(2)
Si1 Si 0.88068(18) 0.44017(6) 0.54929(9)
Si2 Si 0.75434(18) 0.50362(5) 0.61569(9)
Si3 Si 0.45099(17) 0.47299(5) 0.58839(8)
Si4 Si 0.37581(18) 0.42748(5) 0.45818(8)
Si5 Si 0.65279(18) 0.44222(5) 0.42595(9)
O1 O 0.6505(5) 0.28042(16) 0.6421(3)
O2 O 0.6809(5) 0.29822(15) 0.7433(2)
O3 O 0.7651(5) 0.43163(14) 0.4870(2)
O4 O 0.5094(5) 0.42287(13) 0.4294(2)
O5 O 0.4169(5) 0.44844(13) 0.5247(2)
O6 O 0.6102(5) 0.48229(14) 0.6034(2)
O7 O 0.8504(4) 0.48148(13) 0.5778(2)
O8 O 0.7328(5) 0.54688(13) 0.5896(2)
O9 O 0.3656(4) 0.51210(13) 0.5795(2)
N1 N -0.2447(6) 0.18008(17) 0.6141(3)
N2 N -0.3856(6) 0.17569(16) 0.6980(3)
N3 N -0.2252(6) 0.20747(16) 0.7921(3)
C1 C -0.1627(8) 0.1819(2) 0.5731(3)
H1 H -0.0790 0.1950 0.5851
C2 C -0.1957(9) 0.1657(2) 0.5156(4)
H2 H -0.1337 0.1671 0.4888
C3 C -0.3176(9) 0.1470(2) 0.4951(4)
C4 C -0.4056(9) 0.1463(2) 0.5365(4)
H4 H -0.4923 0.1348 0.5244
C5 C -0.3654(7) 0.1625(2) 0.5948(3)
C6 C -0.4476(7) 0.1599(2) 0.6438(3)
C7 C -0.5704(8) 0.1420(2) 0.6391(4)
H7 H -0.6167 0.1313 0.6004
C8 C -0.6266(7) 0.1396(2) 0.6923(4)
C9 C -0.5567(7) 0.1562(2) 0.7477(3)
H9 H -0.5931 0.1550 0.7842
C10 C -0.4343(7) 0.1744(2) 0.7500(3)
C11 C -0.3423(7) 0.19245(19) 0.8038(3)
C12 C -0.3663(7) 0.1934(2) 0.8629(3)
H12 H -0.4477 0.1830 0.8705
C13 C -0.2716(7) 0.2098(2) 0.9122(3)
C14 C -0.1567(8) 0.2255(2) 0.8974(4)
H14 H -0.0909 0.2376 0.9291
C15 C -0.1374(8) 0.2236(2) 0.8374(3)
H15 H -0.0578 0.2345 0.8284
C16 C -0.3548(11) 0.1285(3) 0.4300(4)
C17 C -0.3659(17) 0.1600(4) 0.3826(5)
H17A H -0.2767 0.1716 0.3852
H17B H -0.4290 0.1795 0.3911
H17C H -0.3992 0.1495 0.3405
C18 C -0.2433(15) 0.1006(4) 0.4246(7)
H18A H -0.2375 0.0806 0.4564
H18B H -0.1568 0.1142 0.4309
H18C H -0.2635 0.0889 0.3829
C19 C -0.4865(13) 0.1060(3) 0.4206(5)
H19A H -0.5009 0.0921 0.3808
H19B H -0.5619 0.1237 0.4197
H19C H -0.4814 0.0878 0.4551
C20 C -0.7562(8) 0.1166(2) 0.6881(4)
C21 C -0.8683(9) 0.1345(3) 0.6382(4)
H21A H -0.9495 0.1185 0.6323
H21B H -0.8383 0.1363 0.5986
H21C H -0.8889 0.1601 0.6516
C22 C -0.7305(10) 0.0756(3) 0.6696(6)
H22A H -0.6633 0.0636 0.7031
H22B H -0.6965 0.0759 0.6309
H22C H -0.8151 0.0611 0.6627
C23 C -0.8030(9) 0.1158(3) 0.7488(4)
H23A H -0.7330 0.1040 0.7814
H23B H -0.8866 0.1008 0.7433
H23C H -0.8200 0.1419 0.7611
C24 C -0.2954(8) 0.2095(2) 0.9791(3)
C25 C -0.3976(10) 0.2409(3) 0.9825(4)
H25A H -0.3633 0.2655 0.9707
H25B H -0.4117 0.2427 1.0253
H25C H -0.4836 0.2350 0.9537
C26 C -0.3506(10) 0.1712(3) 0.9950(4)
H26A H -0.4410 0.1672 0.9686
H26B H -0.3560 0.1710 1.0392
H26C H -0.2903 0.1506 0.9874
C27 C -0.1637(8) 0.2178(3) 1.0280(4)
H27A H -0.0966 0.1980 1.0254
H27B H -0.1826 0.2178 1.0700
H27C H -0.1282 0.2429 1.0194
C28 C -0.0222(8) 0.2188(2) 0.7085(3)
C29 C 0.0870(8) 0.2299(2) 0.7087(4)
C30 C 0.2214(7) 0.2424(2) 0.7056(4)
C31 C 0.3092(8) 0.2571(2) 0.7572(4)
H31 H 0.2822 0.2583 0.7961
C32 C 0.4361(8) 0.2701(2) 0.7535(4)
H32 H 0.4959 0.2800 0.7896
C33 C 0.4758(7) 0.2686(2) 0.6965(4)
C34 C 0.3906(8) 0.2533(2) 0.6456(4)
H34 H 0.4189 0.2516 0.6071
C35 C 0.2641(8) 0.2404(2) 0.6489(4)
H35 H 0.2056 0.2301 0.6127
C36 C 0.6109(8) 0.2826(2) 0.6907(4)
C37 C 0.8148(7) 0.3114(2) 0.7415(4)
H37A H 0.8592 0.2924 0.7191
H34B H 0.8693 0.3136 0.7848
C38 C 0.8114(7) 0.3500(2) 0.7090(4)
H38A H 0.7548 0.3676 0.7276
H38B H 0.7668 0.3466 0.6643
C39 C 0.9488(7) 0.3686(2) 0.7126(4)
C40 C 0.9334(8) 0.4047(2) 0.6718(4)
H40A H 0.8811 0.4237 0.6903
H40B H 1.0246 0.4156 0.6741
C41 C 0.8658(8) 0.4001(2) 0.6035(4)
H41 H 0.8173 0.3774 0.5887
C42 C 1.0474(8) 0.3407(2) 0.6922(4)
H42A H 1.1324 0.3539 0.6916
H42B H 1.0077 0.3309 0.6502
H42C H 1.0653 0.3192 0.7217
C43 C 1.0074(8) 0.3814(2) 0.7798(4)
H43A H 1.0201 0.3591 0.8075
H43B H 0.9450 0.3994 0.7931
H43C H 1.0947 0.3940 0.7818
C44 C 1.0474(8) 0.4428(3) 0.5297(4)
H44A H 1.0644 0.4191 0.5087
H44B H 1.1171 0.4460 0.5681
H44C H 1.0497 0.4645 0.5018
C45 C 0.7070(7) 0.42414(19) 0.3563(3)
C46 C 0.6409(9) 0.4336(2) 0.2967(3)
H46 H 0.5619 0.4489 0.2911
C47 C 0.6846(11) 0.4216(3) 0.2446(4)
H47 H 0.6358 0.4284 0.2039
C48 C 0.8005(11) 0.3995(3) 0.2522(5)
H48 H 0.8321 0.3913 0.2165
C49 C 0.8691(9) 0.3894(2) 0.3104(5)
H49 H 0.9480 0.3740 0.3154
C50 C 0.8237(8) 0.4018(2) 0.3624(4)
H50 H 0.8727 0.3949 0.4030
C51 C 0.3042(6) 0.38025(19) 0.4672(3)
C52 C 0.2624(11) 0.3562(3) 0.4173(4)
H52 H 0.2686 0.3651 0.3770
C53 C 0.2116(14) 0.3195(3) 0.4218(6)
H53 H 0.1835 0.3038 0.3859
C54 C 0.2038(10) 0.3070(3) 0.4812(5)
H54 H 0.1684 0.2823 0.4862
C55 C 0.2452(10) 0.3291(2) 0.5312(5)
H55 H 0.2405 0.3201 0.5716
C56 C 0.2948(9) 0.3650(2) 0.5241(4)
H56 H 0.3244 0.3802 0.5605
C57 C 0.4133(7) 0.4450(2) 0.6537(3)
C58 C 0.4750(8) 0.4101(2) 0.6698(4)
H58 H 0.5380 0.4008 0.6469
C59 C 0.4479(8) 0.3884(3) 0.7179(4)
H59 H 0.4894 0.3641 0.7270
C60 C 0.3607(9) 0.4019(3) 0.7529(4)
H60 H 0.3423 0.3870 0.7864
C61 C 0.3003(9) 0.4367(3) 0.7398(4)
H61 H 0.2417 0.4463 0.7648
C62 C 0.3249(8) 0.4585(2) 0.6894(4)
H62 H 0.2812 0.4825 0.6797
C63 C 0.8338(7) 0.50264(19) 0.7001(3)
C64 C 0.7695(10) 0.4861(2) 0.7434(4)
H64 H 0.6790 0.4773 0.7306
C65 C 0.8376(13) 0.4824(3) 0.8056(4)
H65 H 0.7932 0.4709 0.8349
C66 C 0.9675(14) 0.4951(3) 0.8251(5)
H66 H 1.0131 0.4926 0.8678
C67 C 1.0309(11) 0.5114(3) 0.7829(5)
H67 H 1.1211 0.5203 0.7964
C68 C 0.9663(8) 0.5151(2) 0.7213(4)
H68 H 1.0129 0.5263 0.6926
Si1 Si 0.11932(18) 0.55983(6) 0.45071(9)
Si2 Si 0.24566(18) 0.49638(5) 0.38431(9)
Si3 Si 0.54901(17) 0.52701(5) 0.41161(8)
Si4 Si 0.62419(18) 0.57252(5) 0.54182(8)
Si5 Si 0.34721(18) 0.55778(5) 0.57405(9)
O1 O 0.3495(5) 0.71958(16) 0.3579(3)
O2 O 0.3191(5) 0.70178(15) 0.2567(2)
O3 O 0.2349(5) 0.56837(14) 0.5130(2)
O4 O 0.4906(5) 0.57713(13) 0.5706(2)
O5 O 0.5831(5) 0.55156(13) 0.4753(2)
O6 O 0.3898(5) 0.51771(14) 0.3966(2)
O7 O 0.1496(4) 0.51852(13) 0.4222(2)
O8 O 0.2672(5) 0.45312(13) 0.4104(2)
O9 O 0.6344(4) 0.48790(13) 0.4205(2)
C28 C 1.0222(8) 0.7812(2) 0.2915(3)
C29 C 0.9130(8) 0.7701(2) 0.2913(4)
C30 C 0.7786(7) 0.7576(2) 0.2944(4)
C31 C 0.6908(8) 0.7429(2) 0.2428(4)
H31 H 0.7178 0.7417 0.2039
C32 C 0.5639(8) 0.7299(2) 0.2465(4)
H32 H 0.5041 0.7200 0.2104
C33 C 0.5242(7) 0.7314(2) 0.3035(4)
C34 C 0.6094(8) 0.7467(2) 0.3544(4)
H34 H 0.5811 0.7484 0.3929
C35 C 0.7359(8) 0.7596(2) 0.3511(4)
H35 H 0.7944 0.7699 0.3873
C36 C 0.3891(8) 0.7174(2) 0.3093(4)
C37 C 0.1852(7) 0.6886(2) 0.2585(4)
H37A H 0.1408 0.7076 0.2809
H34B H 0.1307 0.6864 0.2152
C38 C 0.1886(7) 0.6500(2) 0.2910(4)
H38A H 0.2452 0.6324 0.2724
H38B H 0.2332 0.6534 0.3357
C39 C 0.0512(7) 0.6314(2) 0.2874(4)
C40 C 0.0666(8) 0.5953(2) 0.3282(4)
H40A H 0.1189 0.5763 0.3097
H40B H -0.0246 0.5844 0.3259
C41 C 0.1342(8) 0.5999(2) 0.3965(4)
H41 H 0.1827 0.6226 0.4113
C42 C -0.0474(8) 0.6593(2) 0.3078(4)
H42A H -0.1324 0.6461 0.3084
H42B H -0.0077 0.6691 0.3498
H42C H -0.0653 0.6808 0.2783
C43 C -0.0074(8) 0.6186(2) 0.2202(4)
H43A H -0.0201 0.6409 0.1925
H43B H 0.0550 0.6006 0.2069
H43C H -0.0947 0.6060 0.2182
C44 C -0.0474(8) 0.5572(3) 0.4703(4)
H44A H -0.0644 0.5809 0.4913
H44B H -0.1171 0.5540 0.4319
H44C H -0.0497 0.5355 0.4982
C45 C 0.2930(7) 0.57586(19) 0.6437(3)
C46 C 0.3591(9) 0.5664(2) 0.7033(3)
H46 H 0.4381 0.5511 0.7089
C47 C 0.3154(11) 0.5784(3) 0.7554(4)
H47 H 0.3642 0.5716 0.7961
C48 C 0.1995(11) 0.6005(3) 0.7478(5)
H48 H 0.1679 0.6087 0.7835
C49 C 0.1309(9) 0.6106(2) 0.6896(5)
H49 H 0.0520 0.6260 0.6846
C50 C 0.1763(8) 0.5982(2) 0.6376(4)
H50 H 0.1273 0.6051 0.5970
C51 C 0.6958(6) 0.61975(19) 0.5328(3)
C52 C 0.7376(11) 0.6438(3) 0.5827(4)
H52 H 0.7314 0.6349 0.6230
C53 C 0.7884(14) 0.6805(3) 0.5782(6)
H53 H 0.8165 0.6962 0.6141
C54 C 0.7962(10) 0.6930(3) 0.5188(5)
H54 H 0.8316 0.7177 0.5138
C55 C 0.7548(10) 0.6709(2) 0.4688(5)
H55 H 0.7595 0.6799 0.4284
C56 C 0.7052(9) 0.6350(2) 0.4759(4)
H56 H 0.6756 0.6198 0.4395
C57 C 0.5867(7) 0.5550(2) 0.3463(3)
C58 C 0.5250(8) 0.5899(2) 0.3302(4)
H58 H 0.4620 0.5992 0.3531
C59 C 0.5521(8) 0.6116(3) 0.2821(4)
H59 H 0.5106 0.6359 0.2730
C60 C 0.6393(9) 0.5981(3) 0.2471(4)
H60 H 0.6577 0.6130 0.2136
C61 C 0.6997(9) 0.5633(3) 0.2602(4)
H61 H 0.7583 0.5537 0.2352
C62 C 0.6751(8) 0.5415(2) 0.3106(4)
H62 H 0.7188 0.5175 0.3203
C63 C 0.1662(7) 0.49736(19) 0.2999(3)
C64 C 0.2305(10) 0.5139(2) 0.2566(4)
H64 H 0.3210 0.5227 0.2694
C65 C 0.1624(13) 0.5176(3) 0.1944(4)
H65 H 0.2068 0.5291 0.1651
C66 C 0.0325(14) 0.5049(3) 0.1749(5)
H66 H -0.0131 0.5074 0.1322
C67 C -0.0309(11) 0.4886(3) 0.2171(5)
H67 H -0.1211 0.4797 0.2036
C68 C 0.0337(8) 0.4849(2) 0.2787(4)
H68 H -0.0129 0.4737 0.3074
Pt1 Pt 1.20621(3) 0.80163(2) 0.29685(2)
N1 N 1.2447(6) 0.81992(17) 0.3859(3)
N2 N 1.3856(6) 0.82431(16) 0.3020(3)
N3 N 1.2252(6) 0.79253(16) 0.2079(3)
C1 C 1.1627(8) 0.8181(2) 0.4269(3)
H1 H 1.0790 0.8050 0.4149
C2 C 1.1957(9) 0.8343(2) 0.4844(4)
H2 H 1.1337 0.8329 0.5112
C3 C 1.3176(9) 0.8530(2) 0.5049(4)
C4 C 1.4056(9) 0.8537(2) 0.4635(4)
H4 H 1.4923 0.8652 0.4756
C5 C 1.3654(7) 0.8375(2) 0.4052(3)
C6 C 1.4476(7) 0.8401(2) 0.3562(3)
C7 C 1.5704(8) 0.8580(2) 0.3609(4)
H7 H 1.6167 0.8687 0.3996
C8 C 1.6266(7) 0.8604(2) 0.3077(4)
C9 C 1.5567(7) 0.8438(2) 0.2523(3)
H9 H 1.5931 0.8450 0.2158
C10 C 1.4343(7) 0.8256(2) 0.2500(3)
C11 C 1.3423(7) 0.80755(19) 0.1962(3)
C12 C 1.3663(7) 0.8066(2) 0.1371(3)
H12 H 1.4477 0.8170 0.1295
C13 C 1.2716(7) 0.7902(2) 0.0878(3)
C14 C 1.1567(8) 0.7745(2) 0.1026(4)
H14 H 1.0909 0.7624 0.0709
C15 C 1.1374(8) 0.7764(2) 0.1626(3)
H15 H 1.0578 0.7655 0.1716
C16 C 1.3548(11) 0.8715(3) 0.5700(4)
C17 C 1.3659(17) 0.8400(4) 0.6174(5)
H17A H 1.2767 0.8284 0.6148
H17B H 1.4290 0.8205 0.6089
H17C H 1.3992 0.8505 0.6595
C18 C 1.2433(15) 0.8994(4) 0.5754(7)
H18A H 1.2375 0.9194 0.5436
H18B H 1.1568 0.8858 0.5691
H18C H 1.2635 0.9111 0.6171
C19 C 1.4865(13) 0.8940(3) 0.5794(5)
H19A H 1.5009 0.9079 0.6192
H19B H 1.5619 0.8763 0.5803
H19C H 1.4814 0.9122 0.5449
C20 C 1.7562(8) 0.8834(2) 0.3119(4)
C21 C 1.8683(9) 0.8655(3) 0.3618(4)
H21A H 1.9495 0.8815 0.3677
H21B H 1.8383 0.8637 0.4014
H21C H 1.8889 0.8399 0.3484
C22 C 1.7305(10) 0.9244(3) 0.3304(6)
H22A H 1.6633 0.9364 0.2969
H22B H 1.6965 0.9241 0.3691
H22C H 1.8151 0.9389 0.3373
C23 C 1.8030(9) 0.8842(3) 0.2512(4)
H23A H 1.7330 0.8960 0.2186
H23B H 1.8866 0.8992 0.2567
H23C H 1.8200 0.8581 0.2389
C24 C 1.2954(8) 0.7905(2) 0.0209(3)
C25 C 1.3976(10) 0.7591(3) 0.0175(4)
H25A H 1.3633 0.7345 0.0293
H25B H 1.4117 0.7573 -0.0253
H25C H 1.4836 0.7650 0.0463
C26 C 1.3506(10) 0.8288(3) 0.0050(4)
H26A H 1.4410 0.8328 0.0314
H26B H 1.3560 0.8290 -0.0392
H26C H 1.2903 0.8494 0.0126
C27 C 1.1637(8) 0.7822(3) -0.0280(4)
H27A H 1.0966 0.8020 -0.0254
H27B H 1.1826 0.7822 -0.0700
H27C H 1.1282 0.7571 -0.0194
Pt1 Pt -1.20621(3) 0.19837(2) 0.70315(2)
Si1 Si -0.11932(18) 0.44017(6) 0.54929(9)
Si2 Si -0.24566(18) 0.50362(5) 0.61569(9)
Si3 Si -0.54901(17) 0.47299(5) 0.58839(8)
Si4 Si -0.62419(18) 0.42748(5) 0.45818(8)
Si5 Si -0.34721(18) 0.44222(5) 0.42595(9)
O1 O -0.3495(5) 0.28042(16) 0.6421(3)
O2 O -0.3191(5) 0.29822(15) 0.7433(2)
O3 O -0.2349(5) 0.43163(14) 0.4870(2)
O4 O -0.4906(5) 0.42287(13) 0.4294(2)
O5 O -0.5831(5) 0.44844(13) 0.5247(2)
O6 O -0.3898(5) 0.48229(14) 0.6034(2)
O7 O -0.1496(4) 0.48148(13) 0.5778(2)
O8 O -0.2672(5) 0.54688(13) 0.5896(2)
O9 O -0.6344(4) 0.51210(13) 0.5795(2)
N1 N -1.2447(6) 0.18008(17) 0.6141(3)
N2 N -1.3856(6) 0.17569(16) 0.6980(3)
N3 N -1.2252(6) 0.20747(16) 0.7921(3)
C1 C -1.1627(8) 0.1819(2) 0.5731(3)
H1 H -1.0790 0.1950 0.5851
C2 C -1.1957(9) 0.1657(2) 0.5156(4)
H2 H -1.1337 0.1671 0.4888
C3 C -1.3176(9) 0.1470(2) 0.4951(4)
C4 C -1.4056(9) 0.1463(2) 0.5365(4)
H4 H -1.4923 0.1348 0.5244
C5 C -1.3654(7) 0.1625(2) 0.5948(3)
C6 C -1.4476(7) 0.1599(2) 0.6438(3)
C7 C -1.5704(8) 0.1420(2) 0.6391(4)
H7 H -1.6167 0.1313 0.6004
C8 C -1.6266(7) 0.1396(2) 0.6923(4)
C9 C -1.5567(7) 0.1562(2) 0.7477(3)
H9 H -1.5931 0.1550 0.7842
C10 C -1.4343(7) 0.1744(2) 0.7500(3)
C11 C -1.3423(7) 0.19245(19) 0.8038(3)
C12 C -1.3663(7) 0.1934(2) 0.8629(3)
H12 H -1.4477 0.1830 0.8705
C13 C -1.2716(7) 0.2098(2) 0.9122(3)
C14 C -1.1567(8) 0.2255(2) 0.8974(4)
H14 H -1.0909 0.2376 0.9291
C15 C -1.1374(8) 0.2236(2) 0.8374(3)
H15 H -1.0578 0.2345 0.8284
C16 C -1.3548(11) 0.1285(3) 0.4300(4)
C17 C -1.3659(17) 0.1600(4) 0.3826(5)
H17A H -1.2767 0.1716 0.3852
H17B H -1.4290 0.1795 0.3911
H17C H -1.3992 0.1495 0.3405
C18 C -1.2433(15) 0.1006(4) 0.4246(7)
H18A H -1.2375 0.0806 0.4564
H18B H -1.1568 0.1142 0.4309
H18C H -1.2635 0.0889 0.3829
C19 C -1.4865(13) 0.1060(3) 0.4206(5)
H19A H -1.5009 0.0921 0.3808
H19B H -1.5619 0.1237 0.4197
H19C H -1.4814 0.0878 0.4551
C20 C -1.7562(8) 0.1166(2) 0.6881(4)
C21 C -1.8683(9) 0.1345(3) 0.6382(4)
H21A H -1.9495 0.1185 0.6323
H21B H -1.8383 0.1363 0.5986
H21C H -1.8889 0.1601 0.6516
C22 C -1.7305(10) 0.0756(3) 0.6696(6)
H22A H -1.6633 0.0636 0.7031
H22B H -1.6965 0.0759 0.6309
H22C H -1.8151 0.0611 0.6627
C23 C -1.8030(9) 0.1158(3) 0.7488(4)
H23A H -1.7330 0.1040 0.7814
H23B H -1.8866 0.1008 0.7433
H23C H -1.8200 0.1419 0.7611
C24 C -1.2954(8) 0.2095(2) 0.9791(3)
C25 C -1.3976(10) 0.2409(3) 0.9825(4)
H25A H -1.3633 0.2655 0.9707
H25B H -1.4117 0.2427 1.0253
H25C H -1.4836 0.2350 0.9537
C26 C -1.3506(10) 0.1712(3) 0.9950(4)
H26A H -1.4410 0.1672 0.9686
H26B H -1.3560 0.1710 1.0392
H26C H -1.2903 0.1506 0.9874
C27 C -1.1637(8) 0.2178(3) 1.0280(4)
H27A H -1.0966 0.1980 1.0254
H27B H -1.1826 0.2178 1.0700
H27C H -1.1282 0.2429 1.0194
C28 C -1.0222(8) 0.2188(2) 0.7085(3)
C29 C -0.9130(8) 0.2299(2) 0.7087(4)
C30 C -0.7786(7) 0.2424(2) 0.7056(4)
C31 C -0.6908(8) 0.2571(2) 0.7572(4)
H31 H -0.7178 0.2583 0.7961
C32 C -0.5639(8) 0.2701(2) 0.7535(4)
H32 H -0.5041 0.2800 0.7896
C33 C -0.5242(7) 0.2686(2) 0.6965(4)
C34 C -0.6094(8) 0.2533(2) 0.6456(4)
H34 H -0.5811 0.2516 0.6071
C35 C -0.7359(8) 0.2404(2) 0.6489(4)
H35 H -0.7944 0.2301 0.6127
C36 C -0.3891(8) 0.2826(2) 0.6907(4)
C37 C -0.1852(7) 0.3114(2) 0.7415(4)
H37A H -0.1408 0.2924 0.7191
H34B H -0.1307 0.3136 0.7848
C38 C -0.1886(7) 0.3500(2) 0.7090(4)
H38A H -0.2452 0.3676 0.7276
H38B H -0.2332 0.3466 0.6643
C39 C -0.0512(7) 0.3686(2) 0.7126(4)
C40 C -0.0666(8) 0.4047(2) 0.6718(4)
H40A H -0.1189 0.4237 0.6903
H40B H 0.0246 0.4156 0.6741
C41 C -0.1342(8) 0.4001(2) 0.6035(4)
H41 H -0.1827 0.3774 0.5887
C42 C 0.0474(8) 0.3407(2) 0.6922(4)
H42A H 0.1324 0.3539 0.6916
H42B H 0.0077 0.3309 0.6502
H42C H 0.0653 0.3192 0.7217
C43 C 0.0074(8) 0.3814(2) 0.7798(4)
H43A H 0.0201 0.3591 0.8075
H43B H -0.0550 0.3994 0.7931
H43C H 0.0947 0.3940 0.7818
C44 C 0.0474(8) 0.4428(3) 0.5297(4)
H44A H 0.0644 0.4191 0.5087
H44B H 0.1171 0.4460 0.5681
H44C H 0.0497 0.4645 0.5018
C45 C -0.2930(7) 0.42414(19) 0.3563(3)
C46 C -0.3591(9) 0.4336(2) 0.2967(3)
H46 H -0.4381 0.4489 0.2911
C47 C -0.3154(11) 0.4216(3) 0.2446(4)
H47 H -0.3642 0.4284 0.2039
C48 C -0.1995(11) 0.3995(3) 0.2522(5)
H48 H -0.1679 0.3913 0.2165
C49 C -0.1309(9) 0.3894(2) 0.3104(5)
H49 H -0.0520 0.3740 0.3154
C50 C -0.1763(8) 0.4018(2) 0.3624(4)
H50 H -0.1273 0.3949 0.4030
C51 C -0.6958(6) 0.38025(19) 0.4672(3)
C52 C -0.7376(11) 0.3562(3) 0.4173(4)
H52 H -0.7314 0.3651 0.3770
C53 C -0.7884(14) 0.3195(3) 0.4218(6)
H53 H -0.8165 0.3038 0.3859
C54 C -0.7962(10) 0.3070(3) 0.4812(5)
H54 H -0.8316 0.2823 0.4862
C55 C -0.7548(10) 0.3291(2) 0.5312(5)
H55 H -0.7595 0.3201 0.5716
C56 C -0.7052(9) 0.3650(2) 0.5241(4)
H56 H -0.6756 0.3802 0.5605
C57 C -0.5867(7) 0.4450(2) 0.6537(3)
C58 C -0.5250(8) 0.4101(2) 0.6698(4)
H58 H -0.4620 0.4008 0.6469
C59 C -0.5521(8) 0.3884(3) 0.7179(4)
H59 H -0.5106 0.3641 0.7270
C60 C -0.6393(9) 0.4019(3) 0.7529(4)
H60 H -0.6577 0.3870 0.7864
C61 C -0.6997(9) 0.4367(3) 0.7398(4)
H61 H -0.7583 0.4463 0.7648
C62 C -0.6751(8) 0.4585(2) 0.6894(4)
H62 H -0.7188 0.4825 0.6797
C63 C -0.1662(7) 0.50264(19) 0.7001(3)
C64 C -0.2305(10) 0.4861(2) 0.7434(4)
H64 H -0.3210 0.4773 0.7306
C65 C -0.1624(13) 0.4824(3) 0.8056(4)
H65 H -0.2068 0.4709 0.8349
C66 C -0.0325(14) 0.4951(3) 0.8251(5)
H66 H 0.0131 0.4926 0.8678
C67 C 0.0309(11) 0.5114(3) 0.7829(5)
H67 H 0.1211 0.5203 0.7964
C68 C -0.0337(8) 0.5151(2) 0.7213(4)
H68 H 0.0129 0.5263 0.6926
Si1 Si -0.88068(18) 0.55983(6) 0.45071(9)
Si2 Si -0.75434(18) 0.49638(5) 0.38431(9)
Si3 Si -0.45099(17) 0.52701(5) 0.41161(8)
Si4 Si -0.37581(18) 0.57252(5) 0.54182(8)
Si5 Si -0.65279(18) 0.55778(5) 0.57405(9)
O1 O -0.6505(5) 0.71958(16) 0.3579(3)
O2 O -0.6809(5) 0.70178(15) 0.2567(2)
O3 O -0.7651(5) 0.56837(14) 0.5130(2)
O4 O -0.5094(5) 0.57713(13) 0.5706(2)
O5 O -0.4169(5) 0.55156(13) 0.4753(2)
O6 O -0.6102(5) 0.51771(14) 0.3966(2)
O7 O -0.8504(4) 0.51852(13) 0.4222(2)
O8 O -0.7328(5) 0.45312(13) 0.4104(2)
O9 O -0.3656(4) 0.48790(13) 0.4205(2)
C28 C 0.0222(8) 0.7812(2) 0.2915(3)
C29 C -0.0870(8) 0.7701(2) 0.2913(4)
C30 C -0.2214(7) 0.7576(2) 0.2944(4)
C31 C -0.3092(8) 0.7429(2) 0.2428(4)
H31 H -0.2822 0.7417 0.2039
C32 C -0.4361(8) 0.7299(2) 0.2465(4)
H32 H -0.4959 0.7200 0.2104
C33 C -0.4758(7) 0.7314(2) 0.3035(4)
C34 C -0.3906(8) 0.7467(2) 0.3544(4)
H34 H -0.4189 0.7484 0.3929
C35 C -0.2641(8) 0.7596(2) 0.3511(4)
H35 H -0.2056 0.7699 0.3873
C36 C -0.6109(8) 0.7174(2) 0.3093(4)
C37 C -0.8148(7) 0.6886(2) 0.2585(4)
H37A H -0.8592 0.7076 0.2809
H34B H -0.8693 0.6864 0.2152
C38 C -0.8114(7) 0.6500(2) 0.2910(4)
H38A H -0.7548 0.6324 0.2724
H38B H -0.7668 0.6534 0.3357
C39 C -0.9488(7) 0.6314(2) 0.2874(4)
C40 C -0.9334(8) 0.5953(2) 0.3282(4)
H40A H -0.8811 0.5763 0.3097
H40B H -1.0246 0.5844 0.3259
C41 C -0.8658(8) 0.5999(2) 0.3965(4)
H41 H -0.8173 0.6226 0.4113
C42 C -1.0474(8) 0.6593(2) 0.3078(4)
H42A H -1.1324 0.6461 0.3084
H42B H -1.0077 0.6691 0.3498
H42C H -1.0653 0.6808 0.2783
C43 C -1.0074(8) 0.6186(2) 0.2202(4)
H43A H -1.0201 0.6409 0.1925
H43B H -0.9450 0.6006 0.2069
H43C H -1.0947 0.6060 0.2182
C44 C -1.0474(8) 0.5572(3) 0.4703(4)
H44A H -1.0644 0.5809 0.4913
H44B H -1.1171 0.5540 0.4319
H44C H -1.0497 0.5355 0.4982
C45 C -0.7070(7) 0.57586(19) 0.6437(3)
C46 C -0.6409(9) 0.5664(2) 0.7033(3)
H46 H -0.5619 0.5511 0.7089
C47 C -0.6846(11) 0.5784(3) 0.7554(4)
H47 H -0.6358 0.5716 0.7961
C48 C -0.8005(11) 0.6005(3) 0.7478(5)
H48 H -0.8321 0.6087 0.7835
C49 C -0.8691(9) 0.6106(2) 0.6896(5)
H49 H -0.9480 0.6260 0.6846
C50 C -0.8237(8) 0.5982(2) 0.6376(4)
H50 H -0.8727 0.6051 0.5970
C51 C -0.3042(6) 0.61975(19) 0.5328(3)
C52 C -0.2624(11) 0.6438(3) 0.5827(4)
H52 H -0.2686 0.6349 0.6230
C53 C -0.2116(14) 0.6805(3) 0.5782(6)
H53 H -0.1835 0.6962 0.6141
C54 C -0.2038(10) 0.6930(3) 0.5188(5)
H54 H -0.1684 0.7177 0.5138
C55 C -0.2452(10) 0.6709(2) 0.4688(5)
H55 H -0.2405 0.6799 0.4284
C56 C -0.2948(9) 0.6350(2) 0.4759(4)
H56 H -0.3244 0.6198 0.4395
C57 C -0.4133(7) 0.5550(2) 0.3463(3)
C58 C -0.4750(8) 0.5899(2) 0.3302(4)
H58 H -0.5380 0.5992 0.3531
C59 C -0.4479(8) 0.6116(3) 0.2821(4)
H59 H -0.4894 0.6359 0.2730
C60 C -0.3607(9) 0.5981(3) 0.2471(4)
H60 H -0.3423 0.6130 0.2136
C61 C -0.3003(9) 0.5633(3) 0.2602(4)
H61 H -0.2417 0.5537 0.2352
C62 C -0.3249(8) 0.5415(2) 0.3106(4)
H62 H -0.2812 0.5175 0.3203
C63 C -0.8338(7) 0.49736(19) 0.2999(3)
C64 C -0.7695(10) 0.5139(2) 0.2566(4)
H64 H -0.6790 0.5227 0.2694
C65 C -0.8376(13) 0.5176(3) 0.1944(4)
H65 H -0.7932 0.5291 0.1651
C66 C -0.9675(14) 0.5049(3) 0.1749(5)
H66 H -1.0131 0.5074 0.1322
C67 C -1.0309(11) 0.4886(3) 0.2171(5)
H67 H -1.1211 0.4797 0.2036
C68 C -0.9663(8) 0.4849(2) 0.2787(4)
H68 H -1.0129 0.4737 0.3074
Pt1 Pt 0.20621(3) 0.80163(2) 0.29685(2)
N1 N 0.2447(6) 0.81992(17) 0.3859(3)
N2 N 0.3856(6) 0.82431(16) 0.3020(3)
N3 N 0.2252(6) 0.79253(16) 0.2079(3)
C1 C 0.1627(8) 0.8181(2) 0.4269(3)
H1 H 0.0790 0.8050 0.4149
C2 C 0.1957(9) 0.8343(2) 0.4844(4)
H2 H 0.1337 0.8329 0.5112
C3 C 0.3176(9) 0.8530(2) 0.5049(4)
C4 C 0.4056(9) 0.8537(2) 0.4635(4)
H4 H 0.4923 0.8652 0.4756
C5 C 0.3654(7) 0.8375(2) 0.4052(3)
C6 C 0.4476(7) 0.8401(2) 0.3562(3)
C7 C 0.5704(8) 0.8580(2) 0.3609(4)
H7 H 0.6167 0.8687 0.3996
C8 C 0.6266(7) 0.8604(2) 0.3077(4)
C9 C 0.5567(7) 0.8438(2) 0.2523(3)
H9 H 0.5931 0.8450 0.2158
C10 C 0.4343(7) 0.8256(2) 0.2500(3)
C11 C 0.3423(7) 0.80755(19) 0.1962(3)
C12 C 0.3663(7) 0.8066(2) 0.1371(3)
H12 H 0.4477 0.8170 0.1295
C13 C 0.2716(7) 0.7902(2) 0.0878(3)
C14 C 0.1567(8) 0.7745(2) 0.1026(4)
H14 H 0.0909 0.7624 0.0709
C15 C 0.1374(8) 0.7764(2) 0.1626(3)
H15 H 0.0578 0.7655 0.1716
C16 C 0.3548(11) 0.8715(3) 0.5700(4)
C17 C 0.3659(17) 0.8400(4) 0.6174(5)
H17A H 0.2767 0.8284 0.6148
H17B H 0.4290 0.8205 0.6089
H17C H 0.3992 0.8505 0.6595
C18 C 0.2433(15) 0.8994(4) 0.5754(7)
H18A H 0.2375 0.9194 0.5436
H18B H 0.1568 0.8858 0.5691
H18C H 0.2635 0.9111 0.6171
C19 C 0.4865(13) 0.8940(3) 0.5794(5)
H19A H 0.5009 0.9079 0.6192
H19B H 0.5619 0.8763 0.5803
H19C H 0.4814 0.9122 0.5449
C20 C 0.7562(8) 0.8834(2) 0.3119(4)
C21 C 0.8683(9) 0.8655(3) 0.3618(4)
H21A H 0.9495 0.8815 0.3677
H21B H 0.8383 0.8637 0.4014
H21C H 0.8889 0.8399 0.3484
C22 C 0.7305(10) 0.9244(3) 0.3304(6)
H22A H 0.6633 0.9364 0.2969
H22B H 0.6965 0.9241 0.3691
H22C H 0.8151 0.9389 0.3373
C23 C 0.8030(9) 0.8842(3) 0.2512(4)
H23A H 0.7330 0.8960 0.2186
H23B H 0.8866 0.8992 0.2567
H23C H 0.8200 0.8581 0.2389
C24 C 0.2954(8) 0.7905(2) 0.0209(3)
C25 C 0.3976(10) 0.7591(3) 0.0175(4)
H25A H 0.3633 0.7345 0.0293
H25B H 0.4117 0.7573 -0.0253
H25C H 0.4836 0.7650 0.0463
C26 C 0.3506(10) 0.8288(3) 0.0050(4)
H26A H 0.4410 0.8328 0.0314
H26B H 0.3560 0.8290 -0.0392
H26C H 0.2903 0.8494 0.0126
C27 C 0.1637(8) 0.7822(3) -0.0280(4)
H27A H 0.0966 0.8020 -0.0254
H27B H 0.1826 0.7822 -0.0700
H27C H 0.1282 0.7571 -0.0194
Pt1 Pt 0.79379(3) 0.19837(2) 0.70315(2)
Si1 Si 1.88068(18) 0.44017(6) 0.54929(9)
Si2 Si 1.75434(18) 0.50362(5) 0.61569(9)
Si3 Si 1.45099(17) 0.47299(5) 0.58839(8)
Si4 Si 1.37581(18) 0.42748(5) 0.45818(8)
Si5 Si 1.65279(18) 0.44222(5) 0.42595(9)
O1 O 1.6505(5) 0.28042(16) 0.6421(3)
O2 O 1.6809(5) 0.29822(15) 0.7433(2)
O3 O 1.7651(5) 0.43163(14) 0.4870(2)
O4 O 1.5094(5) 0.42287(13) 0.4294(2)
O5 O 1.4169(5) 0.44844(13) 0.5247(2)
O6 O 1.6102(5) 0.48229(14) 0.6034(2)
O7 O 1.8504(4) 0.48148(13) 0.5778(2)
O8 O 1.7328(5) 0.54688(13) 0.5896(2)
O9 O 1.3656(4) 0.51210(13) 0.5795(2)
N1 N 0.7553(6) 0.18008(17) 0.6141(3)
N2 N 0.6144(6) 0.17569(16) 0.6980(3)
N3 N 0.7748(6) 0.20747(16) 0.7921(3)
C1 C 0.8373(8) 0.1819(2) 0.5731(3)
H1 H 0.9210 0.1950 0.5851
C2 C 0.8043(9) 0.1657(2) 0.5156(4)
H2 H 0.8663 0.1671 0.4888
C3 C 0.6824(9) 0.1470(2) 0.4951(4)
C4 C 0.5944(9) 0.1463(2) 0.5365(4)
H4 H 0.5077 0.1348 0.5244
C5 C 0.6346(7) 0.1625(2) 0.5948(3)
C6 C 0.5524(7) 0.1599(2) 0.6438(3)
C7 C 0.4296(8) 0.1420(2) 0.6391(4)
H7 H 0.3833 0.1313 0.6004
C8 C 0.3734(7) 0.1396(2) 0.6923(4)
C9 C 0.4433(7) 0.1562(2) 0.7477(3)
H9 H 0.4069 0.1550 0.7842
C10 C 0.5657(7) 0.1744(2) 0.7500(3)
C11 C 0.6577(7) 0.19245(19) 0.8038(3)
C12 C 0.6337(7) 0.1934(2) 0.8629(3)
H12 H 0.5523 0.1830 0.8705
C13 C 0.7284(7) 0.2098(2) 0.9122(3)
C14 C 0.8433(8) 0.2255(2) 0.8974(4)
H14 H 0.9091 0.2376 0.9291
C15 C 0.8626(8) 0.2236(2) 0.8374(3)
H15 H 0.9422 0.2345 0.8284
C16 C 0.6452(11) 0.1285(3) 0.4300(4)
C17 C 0.6341(17) 0.1600(4) 0.3826(5)
H17A H 0.7233 0.1716 0.3852
H17B H 0.5710 0.1795 0.3911
H17C H 0.6008 0.1495 0.3405
C18 C 0.7567(15) 0.1006(4) 0.4246(7)
H18A H 0.7625 0.0806 0.4564
H18B H 0.8432 0.1142 0.4309
H18C H 0.7365 0.0889 0.3829
C19 C 0.5135(13) 0.1060(3) 0.4206(5)
H19A H 0.4991 0.0921 0.3808
H19B H 0.4381 0.1237 0.4197
H19C H 0.5186 0.0878 0.4551
C20 C 0.2438(8) 0.1166(2) 0.6881(4)
C21 C 0.1317(9) 0.1345(3) 0.6382(4)
H21A H 0.0505 0.1185 0.6323
H21B H 0.1617 0.1363 0.5986
H21C H 0.1111 0.1601 0.6516
C22 C 0.2695(10) 0.0756(3) 0.6696(6)
H22A H 0.3367 0.0636 0.7031
H22B H 0.3035 0.0759 0.6309
H22C H 0.1849 0.0611 0.6627
C23 C 0.1970(9) 0.1158(3) 0.7488(4)
H23A H 0.2670 0.1040 0.7814
H23B H 0.1134 0.1008 0.7433
H23C H 0.1800 0.1419 0.7611
C24 C 0.7046(8) 0.2095(2) 0.9791(3)
C25 C 0.6024(10) 0.2409(3) 0.9825(4)
H25A H 0.6367 0.2655 0.9707
H25B H 0.5883 0.2427 1.0253
H25C H 0.5164 0.2350 0.9537
C26 C 0.6494(10) 0.1712(3) 0.9950(4)
H26A H 0.5590 0.1672 0.9686
H26B H 0.6440 0.1710 1.0392
H26C H 0.7097 0.1506 0.9874
C27 C 0.8363(8) 0.2178(3) 1.0280(4)
H27A H 0.9034 0.1980 1.0254
H27B H 0.8174 0.2178 1.0700
H27C H 0.8718 0.2429 1.0194
C28 C 0.9778(8) 0.2188(2) 0.7085(3)
C29 C 1.0870(8) 0.2299(2) 0.7087(4)
C30 C 1.2214(7) 0.2424(2) 0.7056(4)
C31 C 1.3092(8) 0.2571(2) 0.7572(4)
H31 H 1.2822 0.2583 0.7961
C32 C 1.4361(8) 0.2701(2) 0.7535(4)
H32 H 1.4959 0.2800 0.7896
C33 C 1.4758(7) 0.2686(2) 0.6965(4)
C34 C 1.3906(8) 0.2533(2) 0.6456(4)
H34 H 1.4189 0.2516 0.6071
C35 C 1.2641(8) 0.2404(2) 0.6489(4)
H35 H 1.2056 0.2301 0.6127
C36 C 1.6109(8) 0.2826(2) 0.6907(4)
C37 C 1.8148(7) 0.3114(2) 0.7415(4)
H37A H 1.8592 0.2924 0.7191
H34B H 1.8693 0.3136 0.7848
C38 C 1.8114(7) 0.3500(2) 0.7090(4)
H38A H 1.7548 0.3676 0.7276
H38B H 1.7668 0.3466 0.6643
C39 C 1.9488(7) 0.3686(2) 0.7126(4)
C40 C 1.9334(8) 0.4047(2) 0.6718(4)
H40A H 1.8811 0.4237 0.6903
H40B H 2.0246 0.4156 0.6741
C41 C 1.8658(8) 0.4001(2) 0.6035(4)
H41 H 1.8173 0.3774 0.5887
C42 C 2.0474(8) 0.3407(2) 0.6922(4)
H42A H 2.1324 0.3539 0.6916
H42B H 2.0077 0.3309 0.6502
H42C H 2.0653 0.3192 0.7217
C43 C 2.0074(8) 0.3814(2) 0.7798(4)
H43A H 2.0201 0.3591 0.8075
H43B H 1.9450 0.3994 0.7931
H43C H 2.0947 0.3940 0.7818
C44 C 2.0474(8) 0.4428(3) 0.5297(4)
H44A H 2.0644 0.4191 0.5087
H44B H 2.1171 0.4460 0.5681
H44C H 2.0497 0.4645 0.5018
C45 C 1.7070(7) 0.42414(19) 0.3563(3)
C46 C 1.6409(9) 0.4336(2) 0.2967(3)
H46 H 1.5619 0.4489 0.2911
C47 C 1.6846(11) 0.4216(3) 0.2446(4)
H47 H 1.6358 0.4284 0.2039
C48 C 1.8005(11) 0.3995(3) 0.2522(5)
H48 H 1.8321 0.3913 0.2165
C49 C 1.8691(9) 0.3894(2) 0.3104(5)
H49 H 1.9480 0.3740 0.3154
C50 C 1.8237(8) 0.4018(2) 0.3624(4)
H50 H 1.8727 0.3949 0.4030
C51 C 1.3042(6) 0.38025(19) 0.4672(3)
C52 C 1.2624(11) 0.3562(3) 0.4173(4)
H52 H 1.2686 0.3651 0.3770
C53 C 1.2116(14) 0.3195(3) 0.4218(6)
H53 H 1.1835 0.3038 0.3859
C54 C 1.2038(10) 0.3070(3) 0.4812(5)
H54 H 1.1684 0.2823 0.4862
C55 C 1.2452(10) 0.3291(2) 0.5312(5)
H55 H 1.2405 0.3201 0.5716
C56 C 1.2948(9) 0.3650(2) 0.5241(4)
H56 H 1.3244 0.3802 0.5605
C57 C 1.4133(7) 0.4450(2) 0.6537(3)
C58 C 1.4750(8) 0.4101(2) 0.6698(4)
H58 H 1.5380 0.4008 0.6469
C59 C 1.4479(8) 0.3884(3) 0.7179(4)
H59 H 1.4894 0.3641 0.7270
C60 C 1.3607(9) 0.4019(3) 0.7529(4)
H60 H 1.3423 0.3870 0.7864
C61 C 1.3003(9) 0.4367(3) 0.7398(4)
H61 H 1.2417 0.4463 0.7648
C62 C 1.3249(8) 0.4585(2) 0.6894(4)
H62 H 1.2812 0.4825 0.6797
C63 C 1.8338(7) 0.50264(19) 0.7001(3)
C64 C 1.7695(10) 0.4861(2) 0.7434(4)
H64 H 1.6790 0.4773 0.7306
C65 C 1.8376(13) 0.4824(3) 0.8056(4)
H65 H 1.7932 0.4709 0.8349
C66 C 1.9675(14) 0.4951(3) 0.8251(5)
H66 H 2.0131 0.4926 0.8678
C67 C 2.0309(11) 0.5114(3) 0.7829(5)
H67 H 2.1211 0.5203 0.7964
C68 C 1.9663(8) 0.5151(2) 0.7213(4)
H68 H 2.0129 0.5263 0.6926
Si1 Si 1.11932(18) 0.55983(6) 0.45071(9)
Si2 Si 1.24566(18) 0.49638(5) 0.38431(9)
Si3 Si 1.54901(17) 0.52701(5) 0.41161(8)
Si4 Si 1.62419(18) 0.57252(5) 0.54182(8)
Si5 Si 1.34721(18) 0.55778(5) 0.57405(9)
O1 O 1.3495(5) 0.71958(16) 0.3579(3)
O2 O 1.3191(5) 0.70178(15) 0.2567(2)
O3 O 1.2349(5) 0.56837(14) 0.5130(2)
O4 O 1.4906(5) 0.57713(13) 0.5706(2)
O5 O 1.5831(5) 0.55156(13) 0.4753(2)
O6 O 1.3898(5) 0.51771(14) 0.3966(2)
O7 O 1.1496(4) 0.51852(13) 0.4222(2)
O8 O 1.2672(5) 0.45312(13) 0.4104(2)
O9 O 1.6344(4) 0.48790(13) 0.4205(2)
C28 C 2.0222(8) 0.7812(2) 0.2915(3)
C29 C 1.9130(8) 0.7701(2) 0.2913(4)
C30 C 1.7786(7) 0.7576(2) 0.2944(4)
C31 C 1.6908(8) 0.7429(2) 0.2428(4)
H31 H 1.7178 0.7417 0.2039
C32 C 1.5639(8) 0.7299(2) 0.2465(4)
H32 H 1.5041 0.7200 0.2104
C33 C 1.5242(7) 0.7314(2) 0.3035(4)
C34 C 1.6094(8) 0.7467(2) 0.3544(4)
H34 H 1.5811 0.7484 0.3929
C35 C 1.7359(8) 0.7596(2) 0.3511(4)
H35 H 1.7944 0.7699 0.3873
C36 C 1.3891(8) 0.7174(2) 0.3093(4)
C37 C 1.1852(7) 0.6886(2) 0.2585(4)
H37A H 1.1408 0.7076 0.2809
H34B H 1.1307 0.6864 0.2152
C38 C 1.1886(7) 0.6500(2) 0.2910(4)
H38A H 1.2452 0.6324 0.2724
H38B H 1.2332 0.6534 0.3357
C39 C 1.0512(7) 0.6314(2) 0.2874(4)
C40 C 1.0666(8) 0.5953(2) 0.3282(4)
H40A H 1.1189 0.5763 0.3097
H40B H 0.9754 0.5844 0.3259
C41 C 1.1342(8) 0.5999(2) 0.3965(4)
H41 H 1.1827 0.6226 0.4113
C42 C 0.9526(8) 0.6593(2) 0.3078(4)
H42A H 0.8676 0.6461 0.3084
H42B H 0.9923 0.6691 0.3498
H42C H 0.9347 0.6808 0.2783
C43 C 0.9926(8) 0.6186(2) 0.2202(4)
H43A H 0.9799 0.6409 0.1925
H43B H 1.0550 0.6006 0.2069
H43C H 0.9053 0.6060 0.2182
C44 C 0.9526(8) 0.5572(3) 0.4703(4)
H44A H 0.9356 0.5809 0.4913
H44B H 0.8829 0.5540 0.4319
H44C H 0.9503 0.5355 0.4982
C45 C 1.2930(7) 0.57586(19) 0.6437(3)
C46 C 1.3591(9) 0.5664(2) 0.7033(3)
H46 H 1.4381 0.5511 0.7089
C47 C 1.3154(11) 0.5784(3) 0.7554(4)
H47 H 1.3642 0.5716 0.7961
C48 C 1.1995(11) 0.6005(3) 0.7478(5)
H48 H 1.1679 0.6087 0.7835
C49 C 1.1309(9) 0.6106(2) 0.6896(5)
H49 H 1.0520 0.6260 0.6846
C50 C 1.1763(8) 0.5982(2) 0.6376(4)
H50 H 1.1273 0.6051 0.5970
C51 C 1.6958(6) 0.61975(19) 0.5328(3)
C52 C 1.7376(11) 0.6438(3) 0.5827(4)
H52 H 1.7314 0.6349 0.6230
C53 C 1.7884(14) 0.6805(3) 0.5782(6)
H53 H 1.8165 0.6962 0.6141
C54 C 1.7962(10) 0.6930(3) 0.5188(5)
H54 H 1.8316 0.7177 0.5138
C55 C 1.7548(10) 0.6709(2) 0.4688(5)
H55 H 1.7595 0.6799 0.4284
C56 C 1.7052(9) 0.6350(2) 0.4759(4)
H56 H 1.6756 0.6198 0.4395
C57 C 1.5867(7) 0.5550(2) 0.3463(3)
C58 C 1.5250(8) 0.5899(2) 0.3302(4)
H58 H 1.4620 0.5992 0.3531
C59 C 1.5521(8) 0.6116(3) 0.2821(4)
H59 H 1.5106 0.6359 0.2730
C60 C 1.6393(9) 0.5981(3) 0.2471(4)
H60 H 1.6577 0.6130 0.2136
C61 C 1.6997(9) 0.5633(3) 0.2602(4)
H61 H 1.7583 0.5537 0.2352
C62 C 1.6751(8) 0.5415(2) 0.3106(4)
H62 H 1.7188 0.5175 0.3203
C63 C 1.1662(7) 0.49736(19) 0.2999(3)
C64 C 1.2305(10) 0.5139(2) 0.2566(4)
H64 H 1.3210 0.5227 0.2694
C65 C 1.1624(13) 0.5176(3) 0.1944(4)
H65 H 1.2068 0.5291 0.1651
C66 C 1.0325(14) 0.5049(3) 0.1749(5)
H66 H 0.9869 0.5074 0.1322
C67 C 0.9691(11) 0.4886(3) 0.2171(5)
H67 H 0.8789 0.4797 0.2036
C68 C 1.0337(8) 0.4849(2) 0.2787(4)
H68 H 0.9871 0.4737 0.3074
Pt1 Pt 2.20621(3) 0.80163(2) 0.29685(2)
N1 N 2.2447(6) 0.81992(17) 0.3859(3)
N2 N 2.3856(6) 0.82431(16) 0.3020(3)
N3 N 2.2252(6) 0.79253(16) 0.2079(3)
C1 C 2.1627(8) 0.8181(2) 0.4269(3)
H1 H 2.0790 0.8050 0.4149
C2 C 2.1957(9) 0.8343(2) 0.4844(4)
H2 H 2.1337 0.8329 0.5112
C3 C 2.3176(9) 0.8530(2) 0.5049(4)
C4 C 2.4056(9) 0.8537(2) 0.4635(4)
H4 H 2.4923 0.8652 0.4756
C5 C 2.3654(7) 0.8375(2) 0.4052(3)
C6 C 2.4476(7) 0.8401(2) 0.3562(3)
C7 C 2.5704(8) 0.8580(2) 0.3609(4)
H7 H 2.6167 0.8687 0.3996
C8 C 2.6266(7) 0.8604(2) 0.3077(4)
C9 C 2.5567(7) 0.8438(2) 0.2523(3)
H9 H 2.5931 0.8450 0.2158
C10 C 2.4343(7) 0.8256(2) 0.2500(3)
C11 C 2.3423(7) 0.80755(19) 0.1962(3)
C12 C 2.3663(7) 0.8066(2) 0.1371(3)
H12 H 2.4477 0.8170 0.1295
C13 C 2.2716(7) 0.7902(2) 0.0878(3)
C14 C 2.1567(8) 0.7745(2) 0.1026(4)
H14 H 2.0909 0.7624 0.0709
C15 C 2.1374(8) 0.7764(2) 0.1626(3)
H15 H 2.0578 0.7655 0.1716
C16 C 2.3548(11) 0.8715(3) 0.5700(4)
C17 C 2.3659(17) 0.8400(4) 0.6174(5)
H17A H 2.2767 0.8284 0.6148
H17B H 2.4290 0.8205 0.6089
H17C H 2.3992 0.8505 0.6595
C18 C 2.2433(15) 0.8994(4) 0.5754(7)
H18A H 2.2375 0.9194 0.5436
H18B H 2.1568 0.8858 0.5691
H18C H 2.2635 0.9111 0.6171
C19 C 2.4865(13) 0.8940(3) 0.5794(5)
H19A H 2.5009 0.9079 0.6192
H19B H 2.5619 0.8763 0.5803
H19C H 2.4814 0.9122 0.5449
C20 C 2.7562(8) 0.8834(2) 0.3119(4)
C21 C 2.8683(9) 0.8655(3) 0.3618(4)
H21A H 2.9495 0.8815 0.3677
H21B H 2.8383 0.8637 0.4014
H21C H 2.8889 0.8399 0.3484
C22 C 2.7305(10) 0.9244(3) 0.3304(6)
H22A H 2.6633 0.9364 0.2969
H22B H 2.6965 0.9241 0.3691
H22C H 2.8151 0.9389 0.3373
C23 C 2.8030(9) 0.8842(3) 0.2512(4)
H23A H 2.7330 0.8960 0.2186
H23B H 2.8866 0.8992 0.2567
H23C H 2.8200 0.8581 0.2389
C24 C 2.2954(8) 0.7905(2) 0.0209(3)
C25 C 2.3976(10) 0.7591(3) 0.0175(4)
H25A H 2.3633 0.7345 0.0293
H25B H 2.4117 0.7573 -0.0253
H25C H 2.4836 0.7650 0.0463
C26 C 2.3506(10) 0.8288(3) 0.0050(4)
H26A H 2.4410 0.8328 0.0314
H26B H 2.3560 0.8290 -0.0392
H26C H 2.2903 0.8494 0.0126
C27 C 2.1637(8) 0.7822(3) -0.0280(4)
H27A H 2.0966 0.8020 -0.0254
H27B H 2.1826 0.7822 -0.0700
H27C H 2.1282 0.7571 -0.0194

#END
