# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TR1_a
_database_code_depnum_ccdc_archive 'CCDC 1542299'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-07-18 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         ?
_chemical_formula_sum            'C57.50 H85 N3 Si'
_chemical_formula_weight         846.37

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.358(2)
_cell_length_b                   21.667(3)
_cell_length_c                   27.029(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11337(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1104
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      18.25

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             3720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25584
_diffrn_reflns_av_unetI/netI     0.1814
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.131
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9947
_reflns_number_gt                4661
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXLE'
_computing_publication_material  'Bruker SHELXLE'
_refine_special_details          
;
Crystals were opaque and weakly diffracting and hence the data were truncated to 2theta = 45 degrees. The Si-H group was disordred and was freely refined over two postions with respect to the two opposite diractions of the Si-H bond. Same distance (SADI) restranits were imposed for the Si-C and Si-N bonds. The C-atom chain of solvated pentane was disordered and hence were freely refined over two positions with similar distances and U-restraints using the SAME command. Two of the C-atoms (C53, C38) of the iso-propyl groups have bad thermals and were refined with partial isotropic refinement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²+32.6007P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9947
_refine_ls_number_parameters     595
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.1160
_refine_ls_wR_factor_ref         0.3270
_refine_ls_wR_factor_gt          0.2690
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.005
_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 0.54020(9) 0.61565(9) 0.72750(6) 0.0234(5) Uani 0.836(3) 1 d D U P A 1
H1 H 0.5315 0.6603 0.7206 0.025 Uiso 0.836(3) 1 calc R U P A 1
Si1' Si 0.5483(3) 0.5648(3) 0.73785(18) 0.0234(5) Uani 0.164(3) 1 d D U P A 2
H1' H 0.5556 0.5209 0.7481 0.025 Uiso 0.164(3) 1 calc R U P A 2
N1 N 0.5060(2) 0.5980(2) 0.77876(16) 0.0325(13) Uani 1 1 d D U . . .
C1 C 0.4679(3) 0.6052(3) 0.8206(2) 0.0313(15) Uani 1 1 d . U . . .
C2 C 0.4515(3) 0.5528(3) 0.85086(19) 0.0303(14) Uani 1 1 d . U . . .
C3 C 0.4147(3) 0.5607(4) 0.8950(2) 0.0409(17) Uani 1 1 d . U . . .
H3 H 0.4054 0.5257 0.9151 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3913(3) 0.6188(4) 0.9101(2) 0.0461(19) Uani 1 1 d . U . . .
H4 H 0.3669 0.6234 0.9404 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4042(3) 0.6692(3) 0.8806(2) 0.0421(17) Uani 1 1 d . U . . .
H5 H 0.3875 0.7085 0.8906 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4418(3) 0.6640(3) 0.8356(2) 0.0349(15) Uani 1 1 d . U . . .
C7 C 0.4703(3) 0.4901(3) 0.8329(2) 0.0328(15) Uani 1 1 d . U . . .
H7 H 0.5171 0.4929 0.8174 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4188(3) 0.4703(3) 0.7921(2) 0.0352(15) Uani 1 1 d . U . . .
H8A H 0.3736 0.4617 0.8070 0.053 Uiso 1 1 calc R U . . .
H8B H 0.4360 0.4330 0.7756 0.053 Uiso 1 1 calc R U . . .
H8C H 0.4140 0.5036 0.7678 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4733(4) 0.4401(3) 0.8729(2) 0.0480(19) Uani 1 1 d . U . . .
H9A H 0.5038 0.4536 0.8998 0.072 Uiso 1 1 calc R U . . .
H9B H 0.4913 0.4018 0.8586 0.072 Uiso 1 1 calc R U . . .
H9C H 0.4268 0.4328 0.8860 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4495(3) 0.7187(3) 0.8013(2) 0.0415(17) Uani 1 1 d . U . . .
H10 H 0.4959 0.7151 0.7852 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4462(4) 0.7829(3) 0.8261(3) 0.0519(19) Uani 1 1 d . U . . .
H11A H 0.3990 0.7908 0.8376 0.078 Uiso 1 1 calc R U . . .
H11B H 0.4595 0.8147 0.8021 0.078 Uiso 1 1 calc R U . . .
H11C H 0.4780 0.7840 0.8543 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3958(4) 0.7135(3) 0.7605(3) 0.056(2) Uani 1 1 d . U . . .
H12A H 0.3946 0.6710 0.7481 0.085 Uiso 1 1 calc R U . . .
H12B H 0.4078 0.7415 0.7334 0.085 Uiso 1 1 calc R U . . .
H12C H 0.3503 0.7246 0.7736 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4899(3) 0.5656(3) 0.6788(2) 0.0305(14) Uani 1 1 d D U . . .
N2 N 0.4891(3) 0.5046(3) 0.67454(18) 0.0379(13) Uani 1 1 d . U . . .
C14 C 0.4341(3) 0.4837(3) 0.6465(2) 0.0384(16) Uani 1 1 d . U . . .
C15 C 0.3992(3) 0.5353(3) 0.6321(2) 0.0301(14) Uani 1 1 d . U . . .
N3 N 0.4354(2) 0.5845(2) 0.65213(17) 0.0302(12) Uani 1 1 d . U . . .
C16 C 0.5413(3) 0.4653(3) 0.6999(3) 0.0501(19) Uani 1 1 d . U . . .
H16A H 0.5809 0.4589 0.6779 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5206 0.4254 0.7082 0.075 Uiso 1 1 calc R U . . .
H16C H 0.5567 0.4858 0.7303 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4224(4) 0.4167(4) 0.6377(3) 0.065(2) Uani 1 1 d . U . . .
H17A H 0.4068 0.3971 0.6684 0.098 Uiso 1 1 calc R U . . .
H17B H 0.4656 0.3974 0.6268 0.098 Uiso 1 1 calc R U . . .
H17C H 0.3871 0.4114 0.6121 0.098 Uiso 1 1 calc R U . . .
C18 C 0.3358(3) 0.5432(4) 0.6011(2) 0.053(2) Uani 1 1 d . U . . .
H18A H 0.3006 0.5655 0.6201 0.080 Uiso 1 1 calc R U . . .
H18B H 0.3179 0.5026 0.5917 0.080 Uiso 1 1 calc R U . . .
H18C H 0.3473 0.5667 0.5713 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4182(4) 0.6493(3) 0.6381(3) 0.0503(19) Uani 1 1 d . U . . .
H19A H 0.4517 0.6775 0.6531 0.076 Uiso 1 1 calc R U . . .
H19B H 0.3717 0.6595 0.6499 0.076 Uiso 1 1 calc R U . . .
H19C H 0.4198 0.6535 0.6020 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6352(3) 0.5983(3) 0.71664(19) 0.0283(14) Uani 1 1 d D U . . .
C22 C 0.6826(3) 0.5752(3) 0.7510(2) 0.0251(13) Uani 1 1 d . . . . .
C23 C 0.7527(3) 0.5699(3) 0.7386(2) 0.0295(14) Uani 1 1 d . . . . .
H23 H 0.7841 0.5532 0.7621 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7771(3) 0.5885(3) 0.6928(2) 0.0380(16) Uani 1 1 d . . . . .
H24 H 0.8245 0.5834 0.6846 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7324(3) 0.6142(3) 0.6597(2) 0.0372(16) Uani 1 1 d . . . . .
H25 H 0.7493 0.6282 0.6286 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6619(3) 0.6205(3) 0.6706(2) 0.0306(14) Uani 1 1 d . . . . .
C27 C 0.6649(3) 0.5583(3) 0.80381(19) 0.0229(13) Uani 1 1 d . . . . .
C28 C 0.6522(3) 0.6064(3) 0.83857(19) 0.0247(13) Uani 1 1 d . . . . .
C29 C 0.6380(3) 0.5896(3) 0.88747(19) 0.0283(14) Uani 1 1 d . . . . .
H29 H 0.6285 0.6214 0.9107 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6370(3) 0.5293(3) 0.9036(2) 0.0328(15) Uani 1 1 d . . . . .
C31 C 0.6524(3) 0.4834(3) 0.8694(2) 0.0326(15) Uani 1 1 d . . . . .
H31 H 0.6532 0.4416 0.8801 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6666(3) 0.4965(3) 0.8197(2) 0.0268(14) Uani 1 1 d . . . . .
C33 C 0.6568(3) 0.6741(3) 0.8240(2) 0.0296(14) Uani 1 1 d . . . . .
H33 H 0.6372 0.6780 0.7899 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6160(3) 0.7174(3) 0.8574(2) 0.0375(16) Uani 1 1 d . . . . .
H34A H 0.5696 0.7007 0.8626 0.056 Uiso 1 1 calc R U . . .
H34B H 0.6127 0.7581 0.8417 0.056 Uiso 1 1 calc R U . . .
H34C H 0.6397 0.7214 0.8893 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7319(3) 0.6962(3) 0.8218(3) 0.0449(18) Uani 1 1 d . . . . .
H35A H 0.7519 0.6956 0.8551 0.067 Uiso 1 1 calc R U . . .
H35B H 0.7334 0.7384 0.8087 0.067 Uiso 1 1 calc R U . . .
H35C H 0.7586 0.6689 0.8001 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6209(3) 0.5123(3) 0.9570(2) 0.0391(17) Uani 1 1 d . . . . .
H36 H 0.5978 0.4710 0.9567 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5717(4) 0.5575(4) 0.9822(3) 0.063(2) Uani 1 1 d . . . . .
H37A H 0.5573 0.5408 1.0142 0.094 Uiso 1 1 calc R U . . .
H37B H 0.5310 0.5637 0.9612 0.094 Uiso 1 1 calc R U . . .
H37C H 0.5952 0.5971 0.9872 0.094 Uiso 1 1 calc R U . . .
C38 C 0.6870(4) 0.5056(5) 0.9858(3) 0.077(3) Uani 1 1 d . U . . .
H38A H 0.7178 0.4769 0.9685 0.115 Uiso 1 1 calc R U . . .
H38B H 0.6767 0.4896 1.0189 0.115 Uiso 1 1 calc R U . . .
H38C H 0.7095 0.5460 0.9887 0.115 Uiso 1 1 calc R U . . .
C39 C 0.6850(3) 0.4436(3) 0.7853(2) 0.0330(15) Uani 1 1 d . . . . .
H39 H 0.6831 0.4595 0.7506 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6349(4) 0.3888(3) 0.7890(2) 0.0439(17) Uani 1 1 d . . . . .
H40A H 0.6438 0.3661 0.8197 0.066 Uiso 1 1 calc R U . . .
H40B H 0.6417 0.3614 0.7606 0.066 Uiso 1 1 calc R U . . .
H40C H 0.5873 0.4041 0.7891 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7595(3) 0.4200(3) 0.7950(2) 0.0458(18) Uani 1 1 d . . . . .
H41A H 0.7924 0.4539 0.7899 0.069 Uiso 1 1 calc R U . . .
H41B H 0.7701 0.3864 0.7720 0.069 Uiso 1 1 calc R U . . .
H41C H 0.7631 0.4049 0.8290 0.069 Uiso 1 1 calc R U . . .
C42 C 0.6206(3) 0.6553(3) 0.6327(2) 0.0387(16) Uani 1 1 d . . . . .
C43 C 0.6127(5) 0.7191(3) 0.6392(2) 0.059(2) Uani 1 1 d . . . . .
C44 C 0.5786(5) 0.7538(4) 0.6024(3) 0.074(3) Uani 1 1 d . . . . .
H44 H 0.5745 0.7972 0.6062 0.088 Uiso 1 1 calc R U . . .
C45 C 0.5508(5) 0.7255(4) 0.5604(2) 0.066(2) Uani 1 1 d . . . . .
C46 C 0.5616(4) 0.6633(4) 0.5548(2) 0.0495(19) Uani 1 1 d . . . . .
H46 H 0.5451 0.6442 0.5255 0.059 Uiso 1 1 calc R U . . .
C47 C 0.5954(3) 0.6264(3) 0.5895(2) 0.0359(16) Uani 1 1 d . . . . .
C48 C 0.6481(5) 0.7538(4) 0.6842(3) 0.063(2) Uani 1 1 d . . . . .
H48 H 0.6593 0.7222 0.7100 0.076 Uiso 1 1 calc R U . . .
C49 C 0.5971(6) 0.7990(4) 0.7067(3) 0.091(3) Uani 1 1 d . . . . .
H49A H 0.6123 0.8102 0.7401 0.137 Uiso 1 1 calc R U . . .
H49B H 0.5513 0.7798 0.7085 0.137 Uiso 1 1 calc R U . . .
H49C H 0.5947 0.8361 0.6861 0.137 Uiso 1 1 calc R U . . .
C50 C 0.7161(5) 0.7838(5) 0.6678(4) 0.092(3) Uani 1 1 d . . . . .
H50A H 0.7064 0.8166 0.6438 0.138 Uiso 1 1 calc R U . . .
H50B H 0.7459 0.7526 0.6525 0.138 Uiso 1 1 calc R U . . .
H50C H 0.7396 0.8015 0.6967 0.138 Uiso 1 1 calc R U . . .
C51 C 0.5124(7) 0.7644(6) 0.5221(3) 0.110(4) Uani 1 1 d . . . . .
H51 H 0.5474 0.7983 0.5222 0.132 Uiso 1 1 calc R U . . .
C52 C 0.4592(6) 0.8015(6) 0.5406(4) 0.109(4) Uani 1 1 d . . . . .
H52A H 0.4459 0.8319 0.5156 0.163 Uiso 1 1 calc R U . . .
H52B H 0.4752 0.8229 0.5705 0.163 Uiso 1 1 calc R U . . .
H52C H 0.4193 0.7757 0.5489 0.163 Uiso 1 1 calc R U . . .
C53 C 0.5242(6) 0.7485(6) 0.4732(4) 0.129(4) Uani 1 1 d . U . . .
H53A H 0.4997 0.7100 0.4655 0.193 Uiso 1 1 calc R U . . .
H53B H 0.5739 0.7426 0.4679 0.193 Uiso 1 1 calc R U . . .
H53C H 0.5073 0.7815 0.4515 0.193 Uiso 1 1 calc R U . . .
C54 C 0.6092(3) 0.5595(3) 0.5793(2) 0.0382(16) Uani 1 1 d . . . . .
H54 H 0.6166 0.5384 0.6117 0.046 Uiso 1 1 calc R U . . .
C55 C 0.6744(4) 0.5509(4) 0.5482(3) 0.060(2) Uani 1 1 d . . . . .
H55A H 0.6691 0.5726 0.5166 0.090 Uiso 1 1 calc R U . . .
H55B H 0.6817 0.5068 0.5420 0.090 Uiso 1 1 calc R U . . .
H55C H 0.7142 0.5677 0.5661 0.090 Uiso 1 1 calc R U . . .
C56 C 0.5496(4) 0.5264(4) 0.5524(2) 0.0487(19) Uani 1 1 d . . . . .
H56A H 0.5059 0.5357 0.5691 0.073 Uiso 1 1 calc R U . . .
H56B H 0.5577 0.4818 0.5529 0.073 Uiso 1 1 calc R U . . .
H56C H 0.5473 0.5407 0.5180 0.073 Uiso 1 1 calc R U . . .
C1S C 0.828(3) 0.855(2) 0.5460(18) 0.057(15) Uiso 0.170(13) 1 d D U P B 1
H1S1 H 0.8139 0.8807 0.5739 0.086 Uiso 0.170(13) 1 calc R U P B 1
H1S2 H 0.8703 0.8323 0.5548 0.086 Uiso 0.170(13) 1 calc R U P B 1
H1S3 H 0.8372 0.8810 0.5171 0.086 Uiso 0.170(13) 1 calc R U P B 1
C2S C 0.773(2) 0.811(3) 0.5342(17) 0.062(13) Uiso 0.170(13) 1 d D U P B 1
H2S1 H 0.7639 0.7866 0.5645 0.075 Uiso 0.170(13) 1 calc R U P B 1
H2S2 H 0.7310 0.8350 0.5271 0.075 Uiso 0.170(13) 1 calc R U P B 1
C3S C 0.782(3) 0.7700(19) 0.4964(18) 0.062(4) Uiso 0.170(13) 1 d D U P B 1
H3S1 H 0.7759 0.7924 0.4648 0.075 Uiso 0.170(13) 1 calc R U P B 1
H3S2 H 0.8300 0.7545 0.4974 0.075 Uiso 0.170(13) 1 calc R U P B 1
C4S C 0.740(2) 0.722(2) 0.4967(19) 0.064(12) Uiso 0.170(13) 1 d D U P B 1
H4S1 H 0.7424 0.7038 0.5301 0.076 Uiso 0.170(13) 1 calc R U P B 1
H4S2 H 0.6923 0.7388 0.4930 0.076 Uiso 0.170(13) 1 calc R U P B 1
C5S C 0.745(3) 0.6769(19) 0.465(2) 0.062(4) Uiso 0.170(13) 1 d D U P B 1
H5S1 H 0.7092 0.6463 0.4717 0.093 Uiso 0.170(13) 1 calc R U P B 1
H5S2 H 0.7404 0.6928 0.4315 0.093 Uiso 0.170(13) 1 calc R U P B 1
H5S3 H 0.7908 0.6575 0.4689 0.093 Uiso 0.170(13) 1 calc R U P B 1
C1S' C 0.802(2) 0.8463(14) 0.5414(13) 0.087(11) Uiso 0.330(13) 1 d D U P B 2
H1S4 H 0.8216 0.8475 0.5747 0.131 Uiso 0.330(13) 1 calc R U P B 2
H1S5 H 0.8341 0.8651 0.5179 0.131 Uiso 0.330(13) 1 calc R U P B 2
H1S6 H 0.7581 0.8693 0.5410 0.131 Uiso 0.330(13) 1 calc R U P B 2
C2S' C 0.7889(13) 0.7828(13) 0.5273(10) 0.054(7) Uiso 0.330(13) 1 d D U P B 2
H2S3 H 0.8341 0.7618 0.5309 0.065 Uiso 0.330(13) 1 calc R U P B 2
H2S4 H 0.7591 0.7659 0.5538 0.065 Uiso 0.330(13) 1 calc R U P B 2
C3S' C 0.7625(15) 0.7608(12) 0.4852(9) 0.062(4) Uiso 0.330(13) 1 d D U P B 2
H3S3 H 0.7221 0.7872 0.4774 0.075 Uiso 0.330(13) 1 calc R U P B 2
H3S4 H 0.7973 0.7690 0.4592 0.075 Uiso 0.330(13) 1 calc R U P B 2
C4S' C 0.7420(12) 0.7034(11) 0.4787(9) 0.037(5) Uiso 0.330(13) 1 d D U P B 2
H4S3 H 0.6921 0.7028 0.4868 0.045 Uiso 0.330(13) 1 calc R U P B 2
H4S4 H 0.7652 0.6789 0.5048 0.045 Uiso 0.330(13) 1 calc R U P B 2
C5S' C 0.7487(14) 0.6712(11) 0.4374(11) 0.062(4) Uiso 0.330(13) 1 d D U P B 2
H5S4 H 0.7294 0.6298 0.4423 0.093 Uiso 0.330(13) 1 calc R U P B 2
H5S5 H 0.7238 0.6920 0.4106 0.093 Uiso 0.330(13) 1 calc R U P B 2
H5S6 H 0.7977 0.6678 0.4288 0.093 Uiso 0.330(13) 1 calc R U P B 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
Si1 N1 1.583(5) . ?
Si1 C21 1.900(6) . ?
Si1 C13 1.964(6) . ?
Si1 H1 1.0000 . ?
Si1' N1 1.551(6) . ?
Si1' C21 1.920(7) . ?
Si1' C13 1.956(7) . ?
Si1' H1' 1.0000 . ?
N1 C1 1.358(7) . ?
C1 C6 1.430(9) . ?
C1 C2 1.434(8) . ?
C2 C3 1.400(8) . ?
C2 C7 1.487(9) . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.423(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.512(9) . ?
C7 C9 1.534(8) . ?
C7 C8 1.548(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.520(9) . ?
C10 C11 1.547(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.326(8) . ?
C13 N3 1.342(7) . ?
N2 C14 1.383(8) . ?
N2 C16 1.489(8) . ?
C14 C15 1.361(9) . ?
C14 C17 1.489(9) . ?
C15 N3 1.385(7) . ?
C15 C18 1.498(8) . ?
N3 C19 1.493(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.398(8) . ?
C21 C26 1.431(8) . ?
C22 C23 1.404(8) . ?
C22 C27 1.512(7) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(8) . ?
C25 H25 0.9500 . ?
C26 C42 1.502(8) . ?
C27 C32 1.406(8) . ?
C27 C28 1.425(8) . ?
C28 C29 1.398(7) . ?
C28 C33 1.520(8) . ?
C29 C30 1.378(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(8) . ?
C30 C36 1.522(8) . ?
C31 C32 1.402(8) . ?
C31 H31 0.9500 . ?
C32 C39 1.517(8) . ?
C33 C34 1.522(8) . ?
C33 C35 1.533(8) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.503(9) . ?
C36 C37 1.526(10) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.535(9) . ?
C39 C41 1.553(8) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.402(10) . ?
C42 C47 1.413(8) . ?
C43 C44 1.408(10) . ?
C43 C48 1.587(10) . ?
C44 C45 1.397(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(11) . ?
C45 C51 1.527(11) . ?
C46 C47 1.395(9) . ?
C46 H46 0.9500 . ?
C47 C54 1.498(9) . ?
C48 C49 1.517(12) . ?
C48 C50 1.535(12) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.386(13) . ?
C51 C52 1.400(14) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.527(9) . ?
C54 C56 1.541(8) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1S C2S 1.46(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.36(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.32(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.30(3) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C1S' C2S' 1.45(3) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' C3S' 1.33(3) . ?
C2S' H2S3 0.9900 . ?
C2S' H2S4 0.9900 . ?
C3S' C4S' 1.32(3) . ?
C3S' H3S3 0.9900 . ?
C3S' H3S4 0.9900 . ?
C4S' C5S' 1.32(3) . ?
C4S' H4S3 0.9900 . ?
C4S' H4S4 0.9900 . ?
C5S' H5S4 0.9800 . ?
C5S' H5S5 0.9800 . ?
C5S' H5S6 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
N1 Si1 C21 119.5(3) . . ?
N1 Si1 C13 104.2(3) . . ?
C21 Si1 C13 105.5(2) . . ?
N1 Si1 H1 109.0 . . ?
C21 Si1 H1 109.0 . . ?
C13 Si1 H1 109.0 . . ?
N1 Si1' C21 120.0(4) . . ?
N1 Si1' C13 105.9(3) . . ?
C21 Si1' C13 105.0(3) . . ?
N1 Si1' H1' 108.5 . . ?
C21 Si1' H1' 108.5 . . ?
C13 Si1' H1' 108.5 . . ?
C1 N1 Si1' 158.8(5) . . ?
C1 N1 Si1 158.0(5) . . ?
N1 C1 C6 122.0(5) . . ?
N1 C1 C2 120.3(5) . . ?
C6 C1 C2 117.7(5) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C7 120.9(6) . . ?
C1 C2 C7 118.8(5) . . ?
C2 C3 C4 121.6(6) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 C10 120.9(6) . . ?
C1 C6 C10 119.3(5) . . ?
C2 C7 C9 115.1(5) . . ?
C2 C7 C8 109.2(5) . . ?
C9 C7 C8 109.3(5) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 108.7(5) . . ?
C6 C10 C11 115.7(6) . . ?
C12 C10 C11 110.7(6) . . ?
C6 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 104.3(5) . . ?
N2 C13 Si1' 93.9(4) . . ?
N3 C13 Si1' 153.6(5) . . ?
N2 C13 Si1 127.9(4) . . ?
N3 C13 Si1 125.6(4) . . ?
C13 N2 C14 112.5(5) . . ?
C13 N2 C16 121.5(6) . . ?
C14 N2 C16 126.0(6) . . ?
C15 C14 N2 105.6(5) . . ?
C15 C14 C17 132.8(6) . . ?
N2 C14 C17 121.6(6) . . ?
C14 C15 N3 105.7(5) . . ?
C14 C15 C18 131.3(6) . . ?
N3 C15 C18 123.0(6) . . ?
C13 N3 C15 111.9(5) . . ?
C13 N3 C19 126.8(5) . . ?
C15 N3 C19 120.8(5) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 117.5(5) . . ?
C22 C21 Si1 127.1(4) . . ?
C26 C21 Si1 114.7(4) . . ?
C22 C21 Si1' 103.9(4) . . ?
C26 C21 Si1' 134.7(4) . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 C27 124.5(5) . . ?
C23 C22 C27 115.1(5) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 C42 115.0(5) . . ?
C21 C26 C42 124.7(5) . . ?
C32 C27 C28 120.0(5) . . ?
C32 C27 C22 120.8(5) . . ?
C28 C27 C22 119.0(5) . . ?
C29 C28 C27 117.8(5) . . ?
C29 C28 C33 120.5(5) . . ?
C27 C28 C33 121.6(5) . . ?
C30 C29 C28 123.3(5) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C30 C31 117.7(5) . . ?
C29 C30 C36 122.2(6) . . ?
C31 C30 C36 120.1(6) . . ?
C30 C31 C32 122.3(6) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 118.8(5) . . ?
C31 C32 C39 118.6(5) . . ?
C27 C32 C39 122.6(5) . . ?
C28 C33 C34 114.3(5) . . ?
C28 C33 C35 111.6(5) . . ?
C34 C33 C35 108.8(5) . . ?
C28 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C30 109.9(5) . . ?
C38 C36 C37 111.3(6) . . ?
C30 C36 C37 113.2(5) . . ?
C38 C36 H36 107.4 . . ?
C30 C36 H36 107.4 . . ?
C37 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 C40 113.4(5) . . ?
C32 C39 C41 111.4(5) . . ?
C40 C39 C41 108.7(5) . . ?
C32 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.2(6) . . ?
C43 C42 C26 118.0(5) . . ?
C47 C42 C26 121.6(6) . . ?
C42 C43 C44 119.3(7) . . ?
C42 C43 C48 120.9(6) . . ?
C44 C43 C48 119.5(7) . . ?
C45 C44 C43 121.3(8) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 117.4(7) . . ?
C46 C45 C51 122.8(8) . . ?
C44 C45 C51 119.8(9) . . ?
C45 C46 C47 124.1(6) . . ?
C45 C46 H46 117.9 . . ?
C47 C46 H46 117.9 . . ?
C46 C47 C42 117.5(6) . . ?
C46 C47 C54 121.0(6) . . ?
C42 C47 C54 121.3(6) . . ?
C49 C48 C50 113.6(8) . . ?
C49 C48 C43 109.4(7) . . ?
C50 C48 C43 110.5(7) . . ?
C49 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C43 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 127.3(10) . . ?
C53 C51 C45 115.5(11) . . ?
C52 C51 C45 115.6(9) . . ?
C53 C51 H51 94.3 . . ?
C52 C51 H51 94.3 . . ?
C45 C51 H51 94.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 C55 111.6(6) . . ?
C47 C54 C56 113.8(6) . . ?
C55 C54 C56 107.6(5) . . ?
C47 C54 H54 107.9 . . ?
C55 C54 H54 107.9 . . ?
C56 C54 H54 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 120(3) . . ?
C3S C2S H2S1 107.4 . . ?
C1S C2S H2S1 107.4 . . ?
C3S C2S H2S2 107.4 . . ?
C1S C2S H2S2 107.4 . . ?
H2S1 C2S H2S2 106.9 . . ?
C4S C3S C2S 115(3) . . ?
C4S C3S H3S1 108.4 . . ?
C2S C3S H3S1 108.4 . . ?
C4S C3S H3S2 108.4 . . ?
C2S C3S H3S2 108.4 . . ?
H3S1 C3S H3S2 107.5 . . ?
C5S C4S C3S 122(3) . . ?
C5S C4S H4S1 106.7 . . ?
C3S C4S H4S1 106.7 . . ?
C5S C4S H4S2 106.7 . . ?
C3S C4S H4S2 106.7 . . ?
H4S1 C4S H4S2 106.6 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
C2S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
C3S' C2S' C1S' 129(2) . . ?
C3S' C2S' H2S3 105.1 . . ?
C1S' C2S' H2S3 105.1 . . ?
C3S' C2S' H2S4 105.1 . . ?
C1S' C2S' H2S4 105.1 . . ?
H2S3 C2S' H2S4 105.9 . . ?
C4S' C3S' C2S' 124(2) . . ?
C4S' C3S' H3S3 106.2 . . ?
C2S' C3S' H3S3 106.2 . . ?
C4S' C3S' H3S4 106.2 . . ?
C2S' C3S' H3S4 106.2 . . ?
H3S3 C3S' H3S4 106.4 . . ?
C3S' C4S' C5S' 126(2) . . ?
C3S' C4S' H4S3 105.9 . . ?
C5S' C4S' H4S3 105.9 . . ?
C3S' C4S' H4S4 105.9 . . ?
C5S' C4S' H4S4 105.9 . . ?
H4S3 C4S' H4S4 106.2 . . ?
C4S' C5S' H5S4 109.5 . . ?
C4S' C5S' H5S5 109.5 . . ?
H5S4 C5S' H5S5 109.5 . . ?
C4S' C5S' H5S6 109.5 . . ?
H5S4 C5S' H5S6 109.5 . . ?
H5S5 C5S' H5S6 109.5 . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1542300'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_audit_creation_date             2017-02-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H68 N O Si, C7 H13 N2'
_chemical_formula_sum            'C55 H81 N3 O Si'
_chemical_formula_weight         828.31
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.730(6)
_cell_length_b                   17.458(8)
_cell_length_c                   24.128(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.470(9)
_cell_angle_gamma                90
_cell_volume                     6202(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1534
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            108845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.584
_diffrn_reflns_theta_min         1.383
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6732
_reflns_number_total             15682
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         15682
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1135P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36I) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Ternary CH refined with riding coordinates:
 Si1(H1), C22I(H22I), C11I(H11I), C28I(H28I), C31I(H31I), C37I(H37I),
 C14I(H14I), C25I(H25I), C34I(H34I)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C1(H1A), C24(H24), C25(H25), C14(H14), C15(H15), C13(H13),
 C26P(H26P), C24P(H24P), C32P(H32P), C30P(H30P)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12I(H12A,H12B,H12C), C4(H4A,H4B,H4C), C30I(H30A,H30B,H30C),
 C29I(H29A,H29B,H29C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C39I(H39A,H39B,H39C),
 C24I(H24A,H24B,H24C), C23I(H23A,H23B,H23C), C35I(H35A,H35B,H35C), C33I(H33A,
 H33B,H33C), C32I(H32A,H32B,H32C), C15I(H15A,H15B,H15C), C38I(H38A,H38B,H38C),
 C27I(H27A,H27B,H27C), C16I(H16A,H16B,H16C), C36I(H36A,H36B,H36C), C26I(H26A,
 H26B,H26C), C13I(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.36520(5) 0.30530(4) 0.58301(3) 0.0320(2) Uani 1 1 d . . . . .
H1 H 0.3087 0.3303 0.5963 0.038 Uiso 1 1 calc R . . . .
O1 O 0.42348(13) 0.36884(10) 0.55491(7) 0.0397(5) Uani 1 1 d . . . . .
N3 N 0.41781(18) 0.25992(14) 0.64014(9) 0.0348(6) Uani 1 1 d . . . . .
N1 N 0.53131(17) 0.54431(13) 0.59545(9) 0.0388(6) Uani 1 1 d . . . . .
N2 N 0.42786(17) 0.53834(13) 0.65558(9) 0.0411(6) Uani 1 1 d . . . . .
C22 C 0.32973(18) 0.23267(14) 0.52767(10) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.42083(18) 0.29814(15) 0.69208(10) 0.0324(6) Uani 1 1 d . . . . .
C27 C 0.39308(18) 0.18333(14) 0.50416(10) 0.0305(6) Uani 1 1 d . . . . .
C23 C 0.24281(19) 0.23681(15) 0.50215(11) 0.0348(6) Uani 1 1 d . . . . .
C22P C 0.48216(18) 0.16435(15) 0.53279(10) 0.0333(6) Uani 1 1 d . . . . .
C12 C 0.49937(18) 0.33837(15) 0.71048(11) 0.0343(6) Uani 1 1 d . . . . .
C27P C 0.48456(19) 0.10594(15) 0.57370(11) 0.0348(6) Uani 1 1 d . . . . .
C26 C 0.37296(19) 0.14509(16) 0.45520(11) 0.0362(7) Uani 1 1 d . . . . .
H26 H 0.4164 0.1110 0.4404 0.043 Uiso 1 1 calc R . . . .
C16 C 0.34464(19) 0.29531(16) 0.72628(11) 0.0370(7) Uani 1 1 d . . . . .
C1 C 0.4610(2) 0.50391(16) 0.61132(11) 0.0397(7) Uani 1 1 d . . . . .
H1A H 0.4382 0.4585 0.5943 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2259(2) 0.20048(17) 0.45160(11) 0.0404(7) Uani 1 1 d . . . . .
H24 H 0.1685 0.2067 0.4333 0.048 Uiso 1 1 calc R . . . .
C28P C 0.16156(18) 0.26885(17) 0.53070(11) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.5452(2) 0.60646(16) 0.62996(12) 0.0422(7) Uani 1 1 d . . . . .
C25 C 0.2913(2) 0.15546(16) 0.42760(11) 0.0387(7) Uani 1 1 d . . . . .
H25 H 0.2799 0.1321 0.3926 0.046 Uiso 1 1 calc R . . . .
C2 C 0.4802(2) 0.60318(16) 0.66816(11) 0.0422(7) Uani 1 1 d . . . . .
C14 C 0.4257(2) 0.36900(17) 0.79582(11) 0.0443(8) Uani 1 1 d . . . . .
H14 H 0.4275 0.3925 0.8313 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3486(2) 0.33171(17) 0.77706(11) 0.0417(7) Uani 1 1 d . . . . .
H15 H 0.2967 0.3310 0.7997 0.050 Uiso 1 1 calc R . . . .
C23P C 0.56392(19) 0.19771(15) 0.51647(11) 0.0355(6) Uani 1 1 d . . . . .
C13 C 0.5003(2) 0.37194(16) 0.76260(11) 0.0391(7) Uani 1 1 d . . . . .
H13 H 0.5536 0.3975 0.7757 0.047 Uiso 1 1 calc R . . . .
C22I C 0.3980(2) 0.06686(16) 0.59186(11) 0.0402(7) Uani 1 1 d . . . . .
H22I H 0.3458 0.1007 0.5807 0.048 Uiso 1 1 calc R . . . .
C11I C 0.58110(18) 0.34430(16) 0.67374(11) 0.0378(7) Uani 1 1 d . . . . .
H11I H 0.5583 0.3471 0.6344 0.045 Uiso 1 1 calc R . . . .
C26P C 0.5674(2) 0.08425(17) 0.59630(12) 0.0411(7) Uani 1 1 d . . . . .
H26P H 0.5689 0.0455 0.6240 0.049 Uiso 1 1 calc R . . . .
C24P C 0.6449(2) 0.17334(17) 0.54046(12) 0.0412(7) Uani 1 1 d . . . . .
H24P H 0.6999 0.1963 0.5292 0.049 Uiso 1 1 calc R . . . .
C25P C 0.6484(2) 0.11613(19) 0.58060(13) 0.0473(8) Uani 1 1 d . . . . .
C29P C 0.10673(19) 0.21584(18) 0.55837(12) 0.0437(7) Uani 1 1 d . . . . .
C7 C 0.5886(2) 0.52330(18) 0.54954(12) 0.0491(8) Uani 1 1 d . . . . .
H7A H 0.5690 0.4737 0.5345 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.6519 0.5198 0.5628 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.5834 0.5623 0.5204 0.074 Uiso 1 1 calc GR . . . .
C28I C 0.5645(2) 0.25962(16) 0.47214(12) 0.0399(7) Uani 1 1 d . . . . .
H28I H 0.5011 0.2792 0.4671 0.048 Uiso 1 1 calc R . . . .
C33P C 0.13788(19) 0.34668(19) 0.52923(12) 0.0447(8) Uani 1 1 d . . . . .
C31I C 0.1277(2) 0.13096(18) 0.56017(13) 0.0498(8) Uani 1 1 d . . . . .
H31I H 0.1888 0.1235 0.5438 0.060 Uiso 1 1 calc R . . . .
C32P C 0.0602(2) 0.3702(2) 0.55600(13) 0.0529(8) Uani 1 1 d . . . . .
H32P H 0.0445 0.4230 0.5554 0.063 Uiso 1 1 calc R . . . .
C37I C 0.1932(2) 0.40492(18) 0.49857(13) 0.0490(8) Uani 1 1 d . . . . .
H37I H 0.2540 0.3815 0.4924 0.059 Uiso 1 1 calc R . . . .
C12I C 0.6398(2) 0.41615(17) 0.68539(13) 0.0472(8) Uani 1 1 d . . . . .
H12A H 0.6005 0.4614 0.6869 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.6833 0.4226 0.6557 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.6727 0.4101 0.7209 0.071 Uiso 1 1 calc GR . . . .
C14I C 0.2598(2) 0.2509(2) 0.71005(12) 0.0531(9) Uani 1 1 d . . . . .
H14I H 0.2687 0.2287 0.6724 0.064 Uiso 1 1 calc R . . . .
C31P C 0.0053(2) 0.3199(2) 0.58331(14) 0.0560(9) Uani 1 1 d . . . . .
C4 C 0.3510(2) 0.51019(19) 0.68595(13) 0.0555(9) Uani 1 1 d . . . . .
H4A H 0.3244 0.4659 0.6665 0.083 Uiso 1 1 calc GR . . . .
H4B H 0.3054 0.5508 0.6885 0.083 Uiso 1 1 calc GR . . . .
H4C H 0.3714 0.4948 0.7233 0.083 Uiso 1 1 calc GR . . . .
C30I C 0.6249(2) 0.32704(18) 0.48848(15) 0.0549(9) Uani 1 1 d . . . . .
H30A H 0.6095 0.3446 0.5257 0.082 Uiso 1 1 calc GR . . . .
H30B H 0.6153 0.3689 0.4619 0.082 Uiso 1 1 calc GR . . . .
H30C H 0.6886 0.3111 0.4884 0.082 Uiso 1 1 calc GR . . . .
C30P C 0.0296(2) 0.2431(2) 0.58393(13) 0.0546(9) Uani 1 1 d . . . . .
H30P H -0.0079 0.2077 0.6026 0.066 Uiso 1 1 calc R . . . .
C29I C 0.5935(3) 0.22537(19) 0.41646(13) 0.0585(9) Uani 1 1 d . . . . .
H29A H 0.6533 0.2012 0.4212 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.5968 0.2662 0.3887 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.5490 0.1869 0.4041 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.6200(2) 0.66243(18) 0.62125(13) 0.0511(8) Uani 1 1 d . . . . .
H6A H 0.6786 0.6374 0.6285 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.6135 0.7058 0.6467 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.6170 0.6809 0.5829 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.4595(3) 0.65465(19) 0.71567(13) 0.0617(10) Uani 1 1 d . . . . .
H5A H 0.3969 0.6732 0.7116 0.093 Uiso 1 1 calc GR . . . .
H5B H 0.5013 0.6983 0.7160 0.093 Uiso 1 1 calc GR . . . .
H5C H 0.4666 0.6262 0.7505 0.093 Uiso 1 1 calc GR . . . .
C39I C 0.2092(3) 0.47870(19) 0.53056(15) 0.0638(10) Uani 1 1 d . . . . .
H39A H 0.1512 0.5052 0.5352 0.096 Uiso 1 1 calc GR . . . .
H39B H 0.2504 0.5117 0.5101 0.096 Uiso 1 1 calc GR . . . .
H39C H 0.2363 0.4669 0.5671 0.096 Uiso 1 1 calc GR . . . .
C24I C 0.3946(2) 0.0552(2) 0.65427(13) 0.0587(9) Uani 1 1 d . . . . .
H24A H 0.4436 0.0205 0.6663 0.088 Uiso 1 1 calc GR . . . .
H24B H 0.3359 0.0329 0.6636 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.4021 0.1046 0.6730 0.088 Uiso 1 1 calc GR . . . .
C25I C 0.7402(2) 0.0924(3) 0.60515(16) 0.0775(12) Uani 1 1 d . . . . .
H25I H 0.7734 0.1420 0.6100 0.093 Uiso 1 1 calc R . . . .
C23I C 0.3856(3) -0.0088(2) 0.56144(16) 0.0711(11) Uani 1 1 d . . . . .
H23A H 0.3892 -0.0002 0.5214 0.107 Uiso 1 1 calc GR . . . .
H23B H 0.3262 -0.0305 0.5698 0.107 Uiso 1 1 calc GR . . . .
H23C H 0.4335 -0.0445 0.5735 0.107 Uiso 1 1 calc GR . . . .
C35I C -0.1598(2) 0.3423(3) 0.57177(16) 0.0744(12) Uani 1 1 d . . . . .
H35A H -0.1462 0.3687 0.5371 0.112 Uiso 1 1 calc GR . . . .
H35B H -0.2128 0.3662 0.5884 0.112 Uiso 1 1 calc GR . . . .
H35C H -0.1728 0.2883 0.5640 0.112 Uiso 1 1 calc GR . . . .
C33I C 0.1326(3) 0.0996(2) 0.61898(15) 0.0768(12) Uani 1 1 d . . . . .
H33A H 0.1816 0.1254 0.6400 0.115 Uiso 1 1 calc GR . . . .
H33B H 0.1448 0.0444 0.6179 0.115 Uiso 1 1 calc GR . . . .
H33C H 0.0747 0.1087 0.6370 0.115 Uiso 1 1 calc GR . . . .
C32I C 0.0595(3) 0.0856(2) 0.52511(17) 0.0773(12) Uani 1 1 d . . . . .
H32A H -0.0017 0.0944 0.5387 0.116 Uiso 1 1 calc GR . . . .
H32B H 0.0740 0.0309 0.5277 0.116 Uiso 1 1 calc GR . . . .
H32C H 0.0623 0.1021 0.4864 0.116 Uiso 1 1 calc GR . . . .
C15I C 0.2453(3) 0.1839(2) 0.75055(14) 0.0730(12) Uani 1 1 d . . . . .
H15A H 0.2989 0.1506 0.7511 0.109 Uiso 1 1 calc GR . . . .
H15B H 0.1918 0.1543 0.7385 0.109 Uiso 1 1 calc GR . . . .
H15C H 0.2360 0.2041 0.7879 0.109 Uiso 1 1 calc GR . . . .
C38I C 0.1499(3) 0.4212(2) 0.44122(15) 0.0738(11) Uani 1 1 d . . . . .
H38A H 0.1453 0.3734 0.4201 0.111 Uiso 1 1 calc GR . . . .
H38B H 0.1878 0.4578 0.4214 0.111 Uiso 1 1 calc GR . . . .
H38C H 0.0892 0.4429 0.4456 0.111 Uiso 1 1 calc GR . . . .
C34I C -0.0803(2) 0.3482(3) 0.61090(16) 0.0751(12) Uani 1 1 d . . . . .
H34I H -0.0707 0.4043 0.6170 0.090 Uiso 1 1 calc R . . . .
C27I C 0.7952(2) 0.0499(2) 0.56361(17) 0.0771(12) Uani 1 1 d . . . . .
H27A H 0.7628 0.0032 0.5522 0.116 Uiso 1 1 calc GR . . . .
H27B H 0.8543 0.0362 0.5804 0.116 Uiso 1 1 calc GR . . . .
H27C H 0.8042 0.0825 0.5312 0.116 Uiso 1 1 calc GR . . . .
C16I C 0.1762(2) 0.3012(3) 0.70709(15) 0.0785(13) Uani 1 1 d . . . . .
H16A H 0.1664 0.3242 0.7435 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.1232 0.2702 0.6962 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.1847 0.3418 0.6797 0.118 Uiso 1 1 calc GR . . . .
C36I C -0.0940(3) 0.3162(3) 0.6655(2) 0.1093(16) Uani 1 1 d . U . . .
H36A H -0.1098 0.2619 0.6620 0.164 Uiso 1 1 calc GR . . . .
H36B H -0.1434 0.3436 0.6833 0.164 Uiso 1 1 calc GR . . . .
H36C H -0.0381 0.3215 0.6880 0.164 Uiso 1 1 calc GR . . . .
C26I C 0.7380(3) 0.0615(4) 0.66117(19) 0.121(2) Uani 1 1 d . . . . .
H26A H 0.7008 0.0947 0.6842 0.182 Uiso 1 1 calc GR . . . .
H26B H 0.7999 0.0592 0.6769 0.182 Uiso 1 1 calc GR . . . .
H26C H 0.7119 0.0099 0.6601 0.182 Uiso 1 1 calc GR . . . .
C13I C 0.6406(2) 0.27285(18) 0.67956(13) 0.0504(8) Uani 1 1 d . . . . .
H13A H 0.6688 0.2714 0.7168 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.6881 0.2743 0.6519 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.6031 0.2270 0.6738 0.076 Uiso 1 1 calc GR . . . .
H3 H 0.4673(19) 0.2475(17) 0.6331(11) 0.036(9) Uiso 1 1 d . . . . .


_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 H1 1.0000 . ?
Si1 O1 1.567(2) . ?
Si1 N3 1.753(2) . ?
Si1 C22 1.905(3) . ?
N3 C11 1.420(3) . ?
N3 H3 0.78(3) . ?
N1 C1 1.318(4) . ?
N1 C3 1.380(3) . ?
N1 C7 1.457(4) . ?
N2 C1 1.329(3) . ?
N2 C2 1.399(4) . ?
N2 C4 1.450(4) . ?
C22 C27 1.401(4) . ?
C22 C23 1.408(4) . ?
C11 C12 1.415(4) . ?
C11 C16 1.411(4) . ?
C27 C22P 1.504(4) . ?
C27 C26 1.383(4) . ?
C23 C24 1.392(4) . ?
C23 C28P 1.504(4) . ?
C22P C27P 1.419(4) . ?
C22P C23P 1.403(4) . ?
C12 C13 1.387(4) . ?
C12 C11I 1.517(4) . ?
C27P C22I 1.521(4) . ?
C27P C26P 1.377(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(4) . ?
C16 C15 1.380(4) . ?
C16 C14I 1.514(4) . ?
C1 H1A 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C28P C29P 1.408(4) . ?
C28P C33P 1.403(4) . ?
C3 C2 1.347(4) . ?
C3 C6 1.492(4) . ?
C25 H25 0.9500 . ?
C2 C5 1.494(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C14 C13 1.378(4) . ?
C15 H15 0.9500 . ?
C23P C24P 1.379(4) . ?
C23P C28I 1.521(4) . ?
C13 H13 0.9500 . ?
C22I H22I 1.0000 . ?
C22I C24I 1.521(4) . ?
C22I C23I 1.520(4) . ?
C11I H11I 1.0000 . ?
C11I C12I 1.545(4) . ?
C11I C13I 1.529(4) . ?
C26P H26P 0.9500 . ?
C26P C25P 1.378(4) . ?
C24P H24P 0.9500 . ?
C24P C25P 1.391(4) . ?
C25P C25I 1.520(5) . ?
C29P C31I 1.514(5) . ?
C29P C30P 1.390(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28I H28I 1.0000 . ?
C28I C30I 1.521(4) . ?
C28I C29I 1.541(4) . ?
C33P C32P 1.391(4) . ?
C33P C37I 1.508(4) . ?
C31I H31I 1.0000 . ?
C31I C33I 1.521(5) . ?
C31I C32I 1.520(4) . ?
C32P H32P 0.9500 . ?
C32P C31P 1.374(5) . ?
C37I H37I 1.0000 . ?
C37I C39I 1.517(4) . ?
C37I C38I 1.535(5) . ?
C12I H12A 0.9800 . ?
C12I H12B 0.9800 . ?
C12I H12C 0.9800 . ?
C14I H14I 1.0000 . ?
C14I C15I 1.542(5) . ?
C14I C16I 1.513(5) . ?
C31P C30P 1.388(5) . ?
C31P C34I 1.523(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C30I H30A 0.9800 . ?
C30I H30B 0.9800 . ?
C30I H30C 0.9800 . ?
C30P H30P 0.9500 . ?
C29I H29A 0.9800 . ?
C29I H29B 0.9800 . ?
C29I H29C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C39I H39A 0.9800 . ?
C39I H39B 0.9800 . ?
C39I H39C 0.9800 . ?
C24I H24A 0.9800 . ?
C24I H24B 0.9800 . ?
C24I H24C 0.9800 . ?
C25I H25I 1.0000 . ?
C25I C27I 1.500(5) . ?
C25I C26I 1.456(6) . ?
C23I H23A 0.9800 . ?
C23I H23B 0.9800 . ?
C23I H23C 0.9800 . ?
C35I H35A 0.9800 . ?
C35I H35B 0.9800 . ?
C35I H35C 0.9800 . ?
C35I C34I 1.489(5) . ?
C33I H33A 0.9800 . ?
C33I H33B 0.9800 . ?
C33I H33C 0.9800 . ?
C32I H32A 0.9800 . ?
C32I H32B 0.9800 . ?
C32I H32C 0.9800 . ?
C15I H15A 0.9800 . ?
C15I H15B 0.9800 . ?
C15I H15C 0.9800 . ?
C38I H38A 0.9800 . ?
C38I H38B 0.9800 . ?
C38I H38C 0.9800 . ?
C34I H34I 1.0000 . ?
C34I C36I 1.448(6) . ?
C27I H27A 0.9800 . ?
C27I H27B 0.9800 . ?
C27I H27C 0.9800 . ?
C16I H16A 0.9800 . ?
C16I H16B 0.9800 . ?
C16I H16C 0.9800 . ?
C36I H36A 0.9800 . ?
C36I H36B 0.9800 . ?
C36I H36C 0.9800 . ?
C26I H26A 0.9800 . ?
C26I H26B 0.9800 . ?
C26I H26C 0.9800 . ?
C13I H13A 0.9800 . ?
C13I H13B 0.9800 . ?
C13I H13C 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
O1 Si1 H1 107.4 . . ?
O1 Si1 N3 115.09(12) . . ?
O1 Si1 C22 108.14(11) . . ?
N3 Si1 H1 107.4 . . ?
N3 Si1 C22 110.98(12) . . ?
C22 Si1 H1 107.4 . . ?
Si1 N3 H3 110(2) . . ?
C11 N3 Si1 119.01(19) . . ?
C11 N3 H3 108(2) . . ?
C1 N1 C3 110.5(2) . . ?
C1 N1 C7 124.1(2) . . ?
C3 N1 C7 125.3(3) . . ?
C1 N2 C2 109.2(2) . . ?
C1 N2 C4 124.1(3) . . ?
C2 N2 C4 126.7(3) . . ?
C27 C22 Si1 121.3(2) . . ?
C27 C22 C23 117.5(2) . . ?
C23 C22 Si1 120.16(19) . . ?
C12 C11 N3 121.1(2) . . ?
C16 C11 N3 119.5(2) . . ?
C16 C11 C12 119.4(2) . . ?
C22 C27 C22P 122.1(2) . . ?
C26 C27 C22 120.8(2) . . ?
C26 C27 C22P 116.8(2) . . ?
C22 C23 C28P 123.0(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 C28P 116.4(2) . . ?
C27P C22P C27 118.9(2) . . ?
C23P C22P C27 121.6(2) . . ?
C23P C22P C27P 119.2(3) . . ?
C11 C12 C11I 120.4(2) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 C11I 120.7(3) . . ?
C22P C27P C22I 121.1(3) . . ?
C26P C27P C22P 118.6(3) . . ?
C26P C27P C22I 120.3(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C11 C16 C14I 122.0(2) . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C14I 118.8(3) . . ?
N1 C1 N2 107.4(2) . . ?
N1 C1 H1A 126.3 . . ?
N2 C1 H1A 126.3 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C29P C28P C23 116.5(3) . . ?
C33P C28P C23 123.3(3) . . ?
C33P C28P C29P 120.2(3) . . ?
N1 C3 C6 121.9(3) . . ?
C2 C3 N1 106.4(3) . . ?
C2 C3 C6 131.7(3) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N2 C2 C5 122.1(3) . . ?
C3 C2 N2 106.5(2) . . ?
C3 C2 C5 131.5(3) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C22P C23P C28I 120.9(2) . . ?
C24P C23P C22P 119.5(3) . . ?
C24P C23P C28I 119.6(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C27P C22I H22I 107.5 . . ?
C27P C22I C24I 113.2(3) . . ?
C24I C22I H22I 107.5 . . ?
C23I C22I C27P 110.0(2) . . ?
C23I C22I H22I 107.5 . . ?
C23I C22I C24I 110.8(3) . . ?
C12 C11I H11I 107.8 . . ?
C12 C11I C12I 113.4(2) . . ?
C12 C11I C13I 110.6(2) . . ?
C12I C11I H11I 107.8 . . ?
C13I C11I H11I 107.8 . . ?
C13I C11I C12I 109.2(2) . . ?
C27P C26P H26P 118.5 . . ?
C27P C26P C25P 123.0(3) . . ?
C25P C26P H26P 118.5 . . ?
C23P C24P H24P 119.0 . . ?
C23P C24P C25P 122.0(3) . . ?
C25P C24P H24P 119.0 . . ?
C26P C25P C24P 117.7(3) . . ?
C26P C25P C25I 123.4(3) . . ?
C24P C25P C25I 119.0(3) . . ?
C28P C29P C31I 122.5(3) . . ?
C30P C29P C28P 118.1(3) . . ?
C30P C29P C31I 119.4(3) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23P C28I H28I 107.8 . . ?
C23P C28I C29I 110.1(2) . . ?
C30I C28I C23P 112.5(3) . . ?
C30I C28I H28I 107.8 . . ?
C30I C28I C29I 110.7(3) . . ?
C29I C28I H28I 107.8 . . ?
C28P C33P C37I 121.9(3) . . ?
C32P C33P C28P 118.8(3) . . ?
C32P C33P C37I 119.3(3) . . ?
C29P C31I H31I 107.5 . . ?
C29P C31I C33I 112.6(3) . . ?
C29P C31I C32I 111.3(3) . . ?
C33I C31I H31I 107.5 . . ?
C32I C31I H31I 107.5 . . ?
C32I C31I C33I 110.3(3) . . ?
C33P C32P H32P 118.8 . . ?
C31P C32P C33P 122.4(3) . . ?
C31P C32P H32P 118.8 . . ?
C33P C37I H37I 107.1 . . ?
C33P C37I C39I 113.7(3) . . ?
C33P C37I C38I 110.5(3) . . ?
C39I C37I H37I 107.1 . . ?
C39I C37I C38I 110.9(3) . . ?
C38I C37I H37I 107.1 . . ?
C11I C12I H12A 109.5 . . ?
C11I C12I H12B 109.5 . . ?
C11I C12I H12C 109.5 . . ?
H12A C12I H12B 109.5 . . ?
H12A C12I H12C 109.5 . . ?
H12B C12I H12C 109.5 . . ?
C16 C14I H14I 107.9 . . ?
C16 C14I C15I 110.6(3) . . ?
C15I C14I H14I 107.9 . . ?
C16I C14I C16 112.3(3) . . ?
C16I C14I H14I 107.9 . . ?
C16I C14I C15I 110.2(3) . . ?
C32P C31P C30P 117.9(3) . . ?
C32P C31P C34I 120.4(4) . . ?
C30P C31P C34I 121.7(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C28I C30I H30A 109.5 . . ?
C28I C30I H30B 109.5 . . ?
C28I C30I H30C 109.5 . . ?
H30A C30I H30B 109.5 . . ?
H30A C30I H30C 109.5 . . ?
H30B C30I H30C 109.5 . . ?
C29P C30P H30P 118.7 . . ?
C31P C30P C29P 122.7(3) . . ?
C31P C30P H30P 118.7 . . ?
C28I C29I H29A 109.5 . . ?
C28I C29I H29B 109.5 . . ?
C28I C29I H29C 109.5 . . ?
H29A C29I H29B 109.5 . . ?
H29A C29I H29C 109.5 . . ?
H29B C29I H29C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C37I C39I H39A 109.5 . . ?
C37I C39I H39B 109.5 . . ?
C37I C39I H39C 109.5 . . ?
H39A C39I H39B 109.5 . . ?
H39A C39I H39C 109.5 . . ?
H39B C39I H39C 109.5 . . ?
C22I C24I H24A 109.5 . . ?
C22I C24I H24B 109.5 . . ?
C22I C24I H24C 109.5 . . ?
H24A C24I H24B 109.5 . . ?
H24A C24I H24C 109.5 . . ?
H24B C24I H24C 109.5 . . ?
C25P C25I H25I 103.6 . . ?
C27I C25I C25P 111.4(3) . . ?
C27I C25I H25I 103.6 . . ?
C26I C25I C25P 115.0(3) . . ?
C26I C25I H25I 103.6 . . ?
C26I C25I C27I 117.5(4) . . ?
C22I C23I H23A 109.5 . . ?
C22I C23I H23B 109.5 . . ?
C22I C23I H23C 109.5 . . ?
H23A C23I H23B 109.5 . . ?
H23A C23I H23C 109.5 . . ?
H23B C23I H23C 109.5 . . ?
H35A C35I H35B 109.5 . . ?
H35A C35I H35C 109.5 . . ?
H35B C35I H35C 109.5 . . ?
C34I C35I H35A 109.5 . . ?
C34I C35I H35B 109.5 . . ?
C34I C35I H35C 109.5 . . ?
C31I C33I H33A 109.5 . . ?
C31I C33I H33B 109.5 . . ?
C31I C33I H33C 109.5 . . ?
H33A C33I H33B 109.5 . . ?
H33A C33I H33C 109.5 . . ?
H33B C33I H33C 109.5 . . ?
C31I C32I H32A 109.5 . . ?
C31I C32I H32B 109.5 . . ?
C31I C32I H32C 109.5 . . ?
H32A C32I H32B 109.5 . . ?
H32A C32I H32C 109.5 . . ?
H32B C32I H32C 109.5 . . ?
C14I C15I H15A 109.5 . . ?
C14I C15I H15B 109.5 . . ?
C14I C15I H15C 109.5 . . ?
H15A C15I H15B 109.5 . . ?
H15A C15I H15C 109.5 . . ?
H15B C15I H15C 109.5 . . ?
C37I C38I H38A 109.5 . . ?
C37I C38I H38B 109.5 . . ?
C37I C38I H38C 109.5 . . ?
H38A C38I H38B 109.5 . . ?
H38A C38I H38C 109.5 . . ?
H38B C38I H38C 109.5 . . ?
C31P C34I H34I 105.4 . . ?
C35I C34I C31P 110.3(3) . . ?
C35I C34I H34I 105.4 . . ?
C36I C34I C31P 114.1(4) . . ?
C36I C34I C35I 115.1(4) . . ?
C36I C34I H34I 105.4 . . ?
C25I C27I H27A 109.5 . . ?
C25I C27I H27B 109.5 . . ?
C25I C27I H27C 109.5 . . ?
H27A C27I H27B 109.5 . . ?
H27A C27I H27C 109.5 . . ?
H27B C27I H27C 109.5 . . ?
C14I C16I H16A 109.5 . . ?
C14I C16I H16B 109.5 . . ?
C14I C16I H16C 109.5 . . ?
H16A C16I H16B 109.5 . . ?
H16A C16I H16C 109.5 . . ?
H16B C16I H16C 109.5 . . ?
C34I C36I H36A 109.5 . . ?
C34I C36I H36B 109.5 . . ?
C34I C36I H36C 109.5 . . ?
H36A C36I H36B 109.5 . . ?
H36A C36I H36C 109.5 . . ?
H36B C36I H36C 109.5 . . ?
C25I C26I H26A 109.5 . . ?
C25I C26I H26B 109.5 . . ?
C25I C26I H26C 109.5 . . ?
H26A C26I H26B 109.5 . . ?
H26A C26I H26C 109.5 . . ?
H26B C26I H26C 109.5 . . ?
C11I C13I H13A 109.5 . . ?
C11I C13I H13B 109.5 . . ?
C11I C13I H13C 109.5 . . ?
H13A C13I H13B 109.5 . . ?
H13A C13I H13C 109.5 . . ?
H13B C13I H13C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
