# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_riv1780
_database_code_depnum_ccdc_archive 'CCDC 1901003'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Br3 N2 Si'
_chemical_formula_sum            'C30 H41 Br3 N2 Si'
_chemical_formula_weight         697.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   9.33020(15)
_cell_length_b                   9.63981(15)
_cell_length_c                   19.2808(3)
_cell_angle_alpha                87.0024(11)
_cell_angle_beta                 88.5252(12)
_cell_angle_gamma                67.0902(10)
_cell_volume                     1595.14(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8292
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      73.58

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.196
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            10816
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         73.977
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             6159
_reflns_number_gt                4408
_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    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0864P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6159
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.47736(6) 0.29596(8) 0.26806(4) 0.04817(19) Uani 1 1 d . . . . .
Br2 Br 0.17830(7) 0.63138(6) 0.20714(3) 0.04354(17) Uani 1 1 d . . . . .
Br3 Br 0.16816(9) 0.48384(8) 0.37784(3) 0.0525(2) Uani 1 1 d . . . . .
Si Si 0.21705(15) 0.41776(15) 0.26962(7) 0.0285(3) Uani 1 1 d . . . . .
N1 N -0.0152(4) 0.1761(4) 0.18474(18) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.0313(4) 0.1441(4) 0.29543(18) 0.0209(7) Uani 1 1 d . . . . .
C1 C 0.0490(5) 0.2234(5) 0.2375(2) 0.0215(9) Uani 1 1 d . . . . .
C2 C -0.0752(5) 0.0701(5) 0.2105(2) 0.0232(9) Uani 1 1 d . . . . .
C3 C -0.0470(5) 0.0497(5) 0.2789(2) 0.0238(9) Uani 1 1 d . . . . .
C4 C 0.1110(5) 0.3328(5) 0.2271(2) 0.0260(9) Uani 1 1 d . . . . .
H4 H 0.087884 0.376240 0.181331 0.031 Uiso 1 1 calc R U . . .
C5 C -0.1541(6) 0.0040(6) 0.1635(3) 0.0336(11) Uani 1 1 d . . . . .
H5A H -0.183886 -0.070314 0.189908 0.040 Uiso 1 1 calc R U . . .
H5B H -0.082794 -0.045238 0.125824 0.040 Uiso 1 1 calc R U . . .
H5C H -0.247269 0.084279 0.143869 0.040 Uiso 1 1 calc R U . . .
C6 C -0.0851(6) -0.0464(6) 0.3320(3) 0.0335(11) Uani 1 1 d . . . . .
H6A H 0.008021 -0.105254 0.359210 0.040 Uiso 1 1 calc R U . . .
H6B H -0.121728 -0.115021 0.309235 0.040 Uiso 1 1 calc R U . . .
H6C H -0.166847 0.016971 0.362806 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0128(5) 0.2249(5) 0.1133(2) 0.0235(9) Uani 1 1 d . . . . .
C12 C -0.1417(5) 0.3481(6) 0.0866(2) 0.0314(10) Uani 1 1 d . . . . .
C13 C -0.1346(6) 0.3940(6) 0.0177(3) 0.0390(12) Uani 1 1 d . . . . .
H13 H -0.220874 0.475710 -0.001936 0.047 Uiso 1 1 calc R U . . .
C14 C -0.0045(7) 0.3235(6) -0.0231(3) 0.0412(13) Uani 1 1 d . . . . .
H14 H -0.000659 0.358434 -0.069844 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1195(6) 0.2022(6) 0.0045(3) 0.0381(12) Uani 1 1 d . . . . .
H15 H 0.207376 0.153084 -0.024099 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1196(5) 0.1495(5) 0.0733(2) 0.0287(10) Uani 1 1 d . . . . .
C17 C -0.2841(6) 0.4275(6) 0.1313(3) 0.0385(12) Uani 1 1 d . . . . .
H17 H -0.273807 0.365124 0.175481 0.046 Uiso 1 1 calc R U . . .
C18 C -0.2925(8) 0.5826(7) 0.1502(4) 0.0609(19) Uani 1 1 d . . . . .
H18A H -0.384911 0.631424 0.178940 0.073 Uiso 1 1 calc R U . . .
H18B H -0.199065 0.570904 0.175997 0.073 Uiso 1 1 calc R U . . .
H18C H -0.298731 0.644756 0.107581 0.073 Uiso 1 1 calc R U . . .
C19 C -0.4331(6) 0.4390(8) 0.0951(3) 0.0552(17) Uani 1 1 d . . . . .
H19A H -0.523314 0.490324 0.124783 0.066 Uiso 1 1 calc R U . . .
H19B H -0.443839 0.496358 0.050752 0.066 Uiso 1 1 calc R U . . .
H19C H -0.427400 0.337526 0.086751 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2571(6) 0.0146(6) 0.1021(3) 0.0394(13) Uani 1 1 d . . . . .
H20 H 0.230047 -0.011626 0.150149 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4019(6) 0.0511(8) 0.1060(4) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.488709 -0.037563 0.124696 0.075 Uiso 1 1 calc R U . . .
H21B H 0.429039 0.079109 0.059385 0.075 Uiso 1 1 calc R U . . .
H21C H 0.380966 0.135265 0.136420 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2904(7) -0.1214(7) 0.0577(4) 0.0558(17) Uani 1 1 d . . . . .
H22A H 0.379280 -0.207377 0.076882 0.067 Uiso 1 1 calc R U . . .
H22B H 0.198721 -0.147405 0.057661 0.067 Uiso 1 1 calc R U . . .
H22C H 0.314424 -0.096781 0.009973 0.067 Uiso 1 1 calc R U . . .
C31 C 0.0743(5) 0.1575(5) 0.3648(2) 0.0223(9) Uani 1 1 d . . . . .
C32 C -0.0424(5) 0.2440(6) 0.4100(2) 0.0298(10) Uani 1 1 d . . . . .
C33 C -0.0006(6) 0.2541(7) 0.4779(3) 0.0417(13) Uani 1 1 d . . . . .
H33 H -0.077678 0.310721 0.509862 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1518(6) 0.1825(7) 0.4989(3) 0.0428(13) Uani 1 1 d . . . . .
H34 H 0.179145 0.193711 0.544764 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2655(6) 0.0947(6) 0.4543(3) 0.0371(12) Uani 1 1 d . . . . .
H35 H 0.369136 0.044734 0.470548 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2309(5) 0.0779(5) 0.3858(2) 0.0277(10) Uani 1 1 d . . . . .
C37 C -0.2104(5) 0.3283(7) 0.3871(3) 0.0407(13) Uani 1 1 d . . . . .
H37 H -0.225926 0.279617 0.344985 0.049 Uiso 1 1 calc R U . . .
C38 C -0.2417(7) 0.4905(8) 0.3664(5) 0.070(2) Uani 1 1 d . . . . .
H38A H -0.350385 0.542151 0.351931 0.084 Uiso 1 1 calc R U . . .
H38B H -0.222334 0.540262 0.406032 0.084 Uiso 1 1 calc R U . . .
H38C H -0.172877 0.494374 0.327762 0.084 Uiso 1 1 calc R U . . .
C39 C -0.3271(7) 0.3170(10) 0.4427(3) 0.066(2) Uani 1 1 d . . . . .
H39A H -0.304186 0.210698 0.455226 0.079 Uiso 1 1 calc R U . . .
H39B H -0.318520 0.368317 0.484026 0.079 Uiso 1 1 calc R U . . .
H39C H -0.433001 0.364856 0.424347 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3530(5) -0.0204(6) 0.3368(3) 0.0346(11) Uani 1 1 d . . . . .
H40 H 0.339013 0.035666 0.290673 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5196(5) -0.0576(7) 0.3606(4) 0.0486(15) Uani 1 1 d . . . . .
H41A H 0.593099 -0.121268 0.326850 0.058 Uiso 1 1 calc R U . . .
H41B H 0.536433 0.036070 0.363943 0.058 Uiso 1 1 calc R U . . .
H41C H 0.536061 -0.111269 0.406103 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3336(6) -0.1682(7) 0.3262(4) 0.0567(19) Uani 1 1 d . . . . .
H42A H 0.414335 -0.229039 0.294257 0.068 Uiso 1 1 calc R U . . .
H42B H 0.343208 -0.224020 0.370946 0.068 Uiso 1 1 calc R U . . .
H42C H 0.230776 -0.146245 0.306558 0.068 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
Br1 Si 2.2489(14) . ?
Br2 Si 2.2374(16) . ?
Br3 Si 2.1980(13) . ?
Si C4 1.751(4) . ?
N1 C1 1.376(5) . ?
N1 C2 1.408(6) . ?
N1 C11 1.435(6) . ?
N2 C1 1.364(6) . ?
N2 C3 1.422(5) . ?
N2 C31 1.432(5) . ?
C1 C4 1.390(6) . ?
C2 C3 1.342(6) . ?
C2 C5 1.492(5) . ?
C3 C6 1.473(7) . ?
C11 C16 1.400(6) . ?
C11 C12 1.406(6) . ?
C12 C13 1.385(7) . ?
C12 C17 1.522(6) . ?
C13 C14 1.386(7) . ?
C14 C15 1.380(8) . ?
C15 C16 1.395(7) . ?
C16 C20 1.519(7) . ?
C17 C18 1.529(8) . ?
C17 C19 1.534(7) . ?
C20 C21 1.528(8) . ?
C20 C22 1.529(7) . ?
C31 C32 1.400(5) . ?
C31 C36 1.419(6) . ?
C32 C33 1.395(6) . ?
C32 C37 1.523(6) . ?
C33 C34 1.377(7) . ?
C34 C35 1.382(7) . ?
C35 C36 1.401(6) . ?
C36 C40 1.512(6) . ?
C37 C38 1.508(9) . ?
C37 C39 1.539(8) . ?
C40 C42 1.529(8) . ?
C40 C41 1.530(6) . ?

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
C4 Si Br3 122.01(16) . . ?
C4 Si Br2 105.07(17) . . ?
Br3 Si Br2 105.49(6) . . ?
C4 Si Br1 116.20(15) . . ?
Br3 Si Br1 102.93(6) . . ?
Br2 Si Br1 103.23(6) . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C11 123.4(4) . . ?
C2 N1 C11 125.9(3) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C31 126.4(4) . . ?
C3 N2 C31 123.0(4) . . ?
N2 C1 N1 104.8(4) . . ?
N2 C1 C4 132.4(4) . . ?
N1 C1 C4 122.8(4) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 C5 132.0(5) . . ?
N1 C2 C5 120.9(4) . . ?
C2 C3 N2 107.0(4) . . ?
C2 C3 C6 130.8(4) . . ?
N2 C3 C6 122.2(4) . . ?
C1 C4 Si 141.6(4) . . ?
C16 C11 C12 122.6(4) . . ?
C16 C11 N1 118.5(4) . . ?
C12 C11 N1 118.9(4) . . ?
C13 C12 C11 117.5(4) . . ?
C13 C12 C17 121.2(5) . . ?
C11 C12 C17 121.3(4) . . ?
C12 C13 C14 121.5(5) . . ?
C15 C14 C13 119.6(5) . . ?
C14 C15 C16 121.9(5) . . ?
C15 C16 C11 117.0(5) . . ?
C15 C16 C20 120.7(4) . . ?
C11 C16 C20 122.3(4) . . ?
C12 C17 C18 110.9(5) . . ?
C12 C17 C19 110.8(4) . . ?
C18 C17 C19 111.4(5) . . ?
C16 C20 C21 111.2(5) . . ?
C16 C20 C22 110.5(5) . . ?
C21 C20 C22 110.1(4) . . ?
C32 C31 C36 122.7(4) . . ?
C32 C31 N2 118.2(4) . . ?
C36 C31 N2 119.0(4) . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 C37 119.6(4) . . ?
C31 C32 C37 122.4(4) . . ?
C34 C33 C32 120.4(5) . . ?
C33 C34 C35 121.1(4) . . ?
C34 C35 C36 121.3(4) . . ?
C35 C36 C31 116.3(4) . . ?
C35 C36 C40 122.1(4) . . ?
C31 C36 C40 121.6(4) . . ?
C38 C37 C32 111.1(5) . . ?
C38 C37 C39 111.1(5) . . ?
C32 C37 C39 112.2(5) . . ?
C36 C40 C42 111.6(4) . . ?
C36 C40 C41 113.3(4) . . ?
C42 C40 C41 108.5(4) . . ?

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
C3 N2 C1 N1 -1.3(4) . . . . ?
C31 N2 C1 N1 -177.4(4) . . . . ?
C3 N2 C1 C4 177.0(4) . . . . ?
C31 N2 C1 C4 0.9(7) . . . . ?
C2 N1 C1 N2 1.2(4) . . . . ?
C11 N1 C1 N2 -176.1(3) . . . . ?
C2 N1 C1 C4 -177.3(4) . . . . ?
C11 N1 C1 C4 5.5(6) . . . . ?
C1 N1 C2 C3 -0.7(5) . . . . ?
C11 N1 C2 C3 176.5(4) . . . . ?
C1 N1 C2 C5 178.7(4) . . . . ?
C11 N1 C2 C5 -4.1(6) . . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
C5 C2 C3 N2 -179.4(4) . . . . ?
N1 C2 C3 C6 179.3(4) . . . . ?
C5 C2 C3 C6 0.0(8) . . . . ?
C1 N2 C3 C2 0.8(5) . . . . ?
C31 N2 C3 C2 177.1(4) . . . . ?
C1 N2 C3 C6 -178.6(4) . . . . ?
C31 N2 C3 C6 -2.3(6) . . . . ?
N2 C1 C4 Si 10.2(8) . . . . ?
N1 C1 C4 Si -171.8(4) . . . . ?
Br3 Si C4 C1 -42.9(6) . . . . ?
Br2 Si C4 C1 -162.5(5) . . . . ?
Br1 Si C4 C1 84.1(5) . . . . ?
C1 N1 C11 C16 84.2(5) . . . . ?
C2 N1 C11 C16 -92.6(5) . . . . ?
C1 N1 C11 C12 -94.6(5) . . . . ?
C2 N1 C11 C12 88.6(5) . . . . ?
C16 C11 C12 C13 0.2(7) . . . . ?
N1 C11 C12 C13 179.0(4) . . . . ?
C16 C11 C12 C17 179.8(4) . . . . ?
N1 C11 C12 C17 -1.4(7) . . . . ?
C11 C12 C13 C14 -1.2(8) . . . . ?
C17 C12 C13 C14 179.2(5) . . . . ?
C12 C13 C14 C15 1.8(8) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C14 C15 C16 C11 0.3(7) . . . . ?
C14 C15 C16 C20 179.4(5) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
N1 C11 C16 C15 -178.5(4) . . . . ?
C12 C11 C16 C20 -178.8(4) . . . . ?
N1 C11 C16 C20 2.4(6) . . . . ?
C13 C12 C17 C18 -72.8(6) . . . . ?
C11 C12 C17 C18 107.6(6) . . . . ?
C13 C12 C17 C19 51.5(7) . . . . ?
C11 C12 C17 C19 -128.2(5) . . . . ?
C15 C16 C20 C21 66.9(6) . . . . ?
C11 C16 C20 C21 -114.1(5) . . . . ?
C15 C16 C20 C22 -55.7(7) . . . . ?
C11 C16 C20 C22 123.3(5) . . . . ?
C1 N2 C31 C32 99.8(5) . . . . ?
C3 N2 C31 C32 -75.9(6) . . . . ?
C1 N2 C31 C36 -83.0(6) . . . . ?
C3 N2 C31 C36 101.3(5) . . . . ?
C36 C31 C32 C33 1.5(8) . . . . ?
N2 C31 C32 C33 178.6(5) . . . . ?
C36 C31 C32 C37 -179.6(5) . . . . ?
N2 C31 C32 C37 -2.5(7) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C37 C32 C33 C34 -177.9(6) . . . . ?
C32 C33 C34 C35 -2.5(10) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C34 C35 C36 C40 -178.6(5) . . . . ?
C32 C31 C36 C35 -2.4(7) . . . . ?
N2 C31 C36 C35 -179.5(5) . . . . ?
C32 C31 C36 C40 177.1(5) . . . . ?
N2 C31 C36 C40 0.0(7) . . . . ?
C33 C32 C37 C38 83.1(7) . . . . ?
C31 C32 C37 C38 -95.8(6) . . . . ?
C33 C32 C37 C39 -42.0(8) . . . . ?
C31 C32 C37 C39 139.1(6) . . . . ?
C35 C36 C40 C42 105.1(6) . . . . ?
C31 C36 C40 C42 -74.4(7) . . . . ?
C35 C36 C40 C41 -17.8(8) . . . . ?
C31 C36 C40 C41 162.7(5) . . . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_riv1901
_database_code_depnum_ccdc_archive 'CCDC 1901006'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H69 Cl3 N2 Si6'
_chemical_formula_sum            'C39 H69 Cl3 N2 Si6'
_chemical_formula_weight         840.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.4358(6)
_cell_length_b                   19.1606(5)
_cell_length_c                   24.4753(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.466(3)
_cell_angle_gamma                90
_cell_volume                     4871.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6261
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      69.79

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    3.320
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528284
_exptl_absorpt_correction_T_max  0.773809
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            10180
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         70.261
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10180
_reflns_number_gt                7477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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    'SHELXT-2014/5 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+6.7861P] 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         10180
_refine_ls_number_parameters     491
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_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 0.51177(16) 0.29031(8) 0.22802(6) 0.0385(3) Uani 1 1 d . . . . .
Si2 Si 0.4504(2) 0.40910(8) 0.22361(7) 0.0503(4) Uani 1 1 d . . . . .
H2 H 0.420(7) 0.445(3) 0.169(3) 0.060 Uiso 1 1 d . U . . .
Si3 Si 0.43160(19) 0.23689(8) 0.30462(6) 0.0441(4) Uani 1 1 d . . . . .
Si4 Si 0.2049(2) 0.22656(10) 0.29508(8) 0.0567(5) Uani 1 1 d . . . . .
Si5 Si 0.5287(2) 0.12438(9) 0.31338(8) 0.0614(5) Uani 1 1 d . . . . .
Si6 Si 0.5035(2) 0.29402(10) 0.38791(7) 0.0649(6) Uani 1 1 d D . . . .
Cl1 Cl 0.71544(15) 0.30075(9) 0.25424(7) 0.0596(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2791(2) 0.42226(10) 0.25911(8) 0.0700(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5860(3) 0.47242(10) 0.26667(10) 0.0876(7) Uani 1 1 d . . . . .
N1 N 0.4955(5) 0.2940(2) 0.07378(17) 0.0363(10) Uani 1 1 d . . . . .
N2 N 0.4832(5) 0.1809(2) 0.07798(17) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.4886(5) 0.2399(3) 0.1108(2) 0.0328(10) Uani 1 1 d . . . . .
C2 C 0.4941(6) 0.2679(3) 0.0192(2) 0.0416(12) Uani 1 1 d . . . . .
C3 C 0.4893(6) 0.1984(3) 0.0221(2) 0.0401(12) Uani 1 1 d . . . . .
C4 C 0.4819(5) 0.2385(3) 0.1674(2) 0.0386(12) Uani 1 1 d . . . . .
H4 H 0.450165 0.194196 0.177215 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5003(8) 0.3144(3) -0.0288(2) 0.0541(16) Uani 1 1 d . . . . .
H5A H 0.573508 0.346361 -0.021976 0.065 Uiso 1 1 calc R U . . .
H5B H 0.420474 0.341467 -0.034641 0.065 Uiso 1 1 calc R U . . .
H5C H 0.511145 0.286306 -0.061446 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4898(7) 0.1435(3) -0.0209(2) 0.0503(15) Uani 1 1 d . . . . .
H6A H 0.561034 0.111104 -0.011378 0.060 Uiso 1 1 calc R U . . .
H6B H 0.500520 0.165398 -0.056368 0.060 Uiso 1 1 calc R U . . .
H6C H 0.408090 0.117983 -0.023266 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5037(6) 0.3680(3) 0.0836(2) 0.0368(11) Uani 1 1 d . . . . .
C12 C 0.3951(6) 0.4091(3) 0.0693(2) 0.0425(13) Uani 1 1 d . . . . .
C13 C 0.4108(7) 0.4812(3) 0.0728(2) 0.0497(15) Uani 1 1 d . . . . .
H13 H 0.339440 0.510617 0.062346 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5265(8) 0.5105(3) 0.0907(3) 0.0575(18) Uani 1 1 d . . . . .
H14 H 0.533717 0.559804 0.093331 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6339(7) 0.4691(3) 0.1053(3) 0.0529(15) Uani 1 1 d . . . . .
H15 H 0.713376 0.490528 0.117904 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6259(6) 0.3962(3) 0.1016(3) 0.0446(13) Uani 1 1 d . . . . .
C17 C 0.2652(6) 0.3762(3) 0.0520(2) 0.0458(13) Uani 1 1 d . . . . .
H17 H 0.281140 0.333552 0.030080 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1728(8) 0.4228(5) 0.0165(3) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.091703 0.397917 0.007089 0.087 Uiso 1 1 calc R U . . .
H18B H 0.156123 0.465476 0.036732 0.087 Uiso 1 1 calc R U . . .
H18C H 0.211305 0.435077 -0.017243 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2009(7) 0.3524(4) 0.1028(3) 0.0618(18) Uani 1 1 d . . . . .
H19A H 0.117250 0.331240 0.091157 0.074 Uiso 1 1 calc R U . . .
H19B H 0.255943 0.318068 0.123317 0.074 Uiso 1 1 calc R U . . .
H19C H 0.188455 0.392793 0.126298 0.074 Uiso 1 1 calc R U . . .
C20 C 0.7437(6) 0.3515(4) 0.1142(3) 0.0562(17) Uani 1 1 d . . . . .
H20 H 0.716988 0.308494 0.133338 0.067 Uiso 1 1 calc R U . . .
C21 C 0.8003(8) 0.3284(5) 0.0608(4) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.876639 0.299406 0.070043 0.086 Uiso 1 1 calc R U . . .
H21B H 0.735652 0.301422 0.038013 0.086 Uiso 1 1 calc R U . . .
H21C H 0.824301 0.369714 0.040490 0.086 Uiso 1 1 calc R U . . .
C22 C 0.8506(7) 0.3879(4) 0.1522(4) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.924422 0.356426 0.158964 0.089 Uiso 1 1 calc R U . . .
H22B H 0.877632 0.430659 0.134621 0.089 Uiso 1 1 calc R U . . .
H22C H 0.817258 0.399634 0.187203 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5011(6) 0.1107(3) 0.0975(2) 0.0354(11) Uani 1 1 d . . . . .
C32 C 0.3952(6) 0.0686(3) 0.1018(2) 0.0429(13) Uani 1 1 d . . . . .
C33 C 0.4168(7) -0.0009(3) 0.1185(3) 0.0501(15) Uani 1 1 d . . . . .
H33 H 0.345820 -0.031267 0.121671 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5409(7) -0.0253(3) 0.1305(3) 0.0533(16) Uani 1 1 d . . . . .
H34 H 0.554690 -0.072133 0.142435 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6442(7) 0.0173(3) 0.1252(3) 0.0518(15) Uani 1 1 d . . . . .
H35 H 0.728934 -0.000380 0.133214 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6268(6) 0.0865(3) 0.1082(3) 0.0441(13) Uani 1 1 d . . . . .
C37 C 0.2587(6) 0.0946(4) 0.0899(3) 0.064(2) Uani 1 1 d . . . . .
H37 H 0.261832 0.145735 0.081938 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1908(8) 0.0575(6) 0.0390(3) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.102617 0.075151 0.032050 0.110 Uiso 1 1 calc R U . . .
H38B H 0.238029 0.066824 0.007063 0.110 Uiso 1 1 calc R U . . .
H38C H 0.188771 0.007149 0.045753 0.110 Uiso 1 1 calc R U . . .
C39 C 0.1803(8) 0.0840(5) 0.1389(3) 0.075(2) Uani 1 1 d . . . . .
H39A H 0.092565 0.101410 0.129785 0.090 Uiso 1 1 calc R U . . .
H39B H 0.177243 0.034151 0.147755 0.090 Uiso 1 1 calc R U . . .
H39C H 0.220726 0.109570 0.170704 0.090 Uiso 1 1 calc R U . . .
C40 C 0.7437(6) 0.1331(4) 0.1017(3) 0.0592(17) Uani 1 1 d . . . . .
H40 H 0.710805 0.178466 0.085741 0.071 Uiso 1 1 calc R U . . .
C41 C 0.8326(8) 0.1021(6) 0.0624(4) 0.094(3) Uani 1 1 d . . . . .
H41A H 0.783449 0.092233 0.027068 0.112 Uiso 1 1 calc R U . . .
H41B H 0.901562 0.135342 0.056827 0.112 Uiso 1 1 calc R U . . .
H41C H 0.870198 0.058668 0.077805 0.112 Uiso 1 1 calc R U . . .
C42 C 0.8173(8) 0.1488(4) 0.1566(4) 0.073(2) Uani 1 1 d . . . . .
H42A H 0.758680 0.168755 0.181368 0.088 Uiso 1 1 calc R U . . .
H42B H 0.854840 0.105608 0.172406 0.088 Uiso 1 1 calc R U . . .
H42C H 0.886205 0.182281 0.151428 0.088 Uiso 1 1 calc R U . . .
C51 C 0.1342(7) 0.2477(4) 0.2237(3) 0.0634(18) Uani 1 1 d . . . . .
H51A H 0.172372 0.217252 0.197418 0.076 Uiso 1 1 calc R U . . .
H51B H 0.040829 0.240352 0.220901 0.076 Uiso 1 1 calc R U . . .
H51C H 0.152300 0.296536 0.215321 0.076 Uiso 1 1 calc R U . . .
C52 C 0.1274(10) 0.2866(5) 0.3424(4) 0.085(3) Uani 1 1 d . . . . .
H52A H 0.161861 0.277214 0.380360 0.102 Uiso 1 1 calc R U . . .
H52B H 0.145620 0.335074 0.333052 0.102 Uiso 1 1 calc R U . . .
H52C H 0.034148 0.278890 0.338632 0.102 Uiso 1 1 calc R U . . .
C53 C 0.1548(10) 0.1348(5) 0.3112(5) 0.099(3) Uani 1 1 d . . . . .
H53A H 0.193943 0.101908 0.287028 0.119 Uiso 1 1 calc R U . . .
H53B H 0.183643 0.123894 0.349538 0.119 Uiso 1 1 calc R U . . .
H53C H 0.060867 0.130962 0.305448 0.119 Uiso 1 1 calc R U . . .
C54 C 0.4698(10) 0.0764(4) 0.3736(3) 0.077(3) Uani 1 1 d . . . . .
H54A H 0.488877 0.104000 0.407042 0.093 Uiso 1 1 calc R U . . .
H54B H 0.376633 0.069064 0.367021 0.093 Uiso 1 1 calc R U . . .
H54C H 0.513263 0.031082 0.377874 0.093 Uiso 1 1 calc R U . . .
C55 C 0.4893(14) 0.0692(4) 0.2526(3) 0.114(5) Uani 1 1 d . . . . .
H55A H 0.518277 0.092256 0.220246 0.137 Uiso 1 1 calc R U . . .
H55B H 0.532598 0.024056 0.258080 0.137 Uiso 1 1 calc R U . . .
H55C H 0.395969 0.062038 0.247227 0.137 Uiso 1 1 calc R U . . .
C56 C 0.7127(10) 0.1326(6) 0.3238(6) 0.123(4) Uani 1 1 d . . . . .
H56A H 0.736994 0.161772 0.356045 0.147 Uiso 1 1 calc R U . . .
H56B H 0.750897 0.086113 0.329550 0.147 Uiso 1 1 calc R U . . .
H56C H 0.744055 0.154004 0.291298 0.147 Uiso 1 1 calc R U . . .
C57A C 0.471(4) 0.3878(8) 0.3901(13) 0.113(11) Uani 0.68(4) 1 d D . P A 1
H57A H 0.380069 0.396346 0.377559 0.136 Uiso 0.68(4) 1 calc R U P A 1
H57B H 0.525626 0.412396 0.366133 0.136 Uiso 0.68(4) 1 calc R U P A 1
H57C H 0.488779 0.404706 0.427838 0.136 Uiso 0.68(4) 1 calc R U P A 1
C58A C 0.419(3) 0.2511(15) 0.4428(8) 0.126(9) Uani 0.68(4) 1 d D . P A 1
H58A H 0.431518 0.200451 0.441288 0.152 Uiso 0.68(4) 1 calc R U P A 1
H58B H 0.326581 0.261599 0.437171 0.152 Uiso 0.68(4) 1 calc R U P A 1
H58C H 0.453831 0.268607 0.478783 0.152 Uiso 0.68(4) 1 calc R U P A 1
C59A C 0.6738(15) 0.2769(19) 0.4102(10) 0.148(12) Uani 0.68(4) 1 d D . P A 1
H59A H 0.691124 0.226794 0.407338 0.177 Uiso 0.68(4) 1 calc R U P A 1
H59B H 0.692863 0.291855 0.448403 0.177 Uiso 0.68(4) 1 calc R U P A 1
H59C H 0.728239 0.302798 0.386781 0.177 Uiso 0.68(4) 1 calc R U P A 1
C57B C 0.423(6) 0.3787(15) 0.398(3) 0.070(9) Uani 0.32(4) 1 d D . P A 2
H57D H 0.439453 0.410634 0.368029 0.084 Uiso 0.32(4) 1 calc R U P A 2
H57E H 0.455900 0.398937 0.433061 0.084 Uiso 0.32(4) 1 calc R U P A 2
H57F H 0.329607 0.371177 0.397441 0.084 Uiso 0.32(4) 1 calc R U P A 2
C58B C 0.486(5) 0.243(2) 0.4502(12) 0.093(11) Uani 0.32(4) 1 d D . P A 2
H58D H 0.524791 0.196410 0.446467 0.111 Uiso 0.32(4) 1 calc R U P A 2
H58E H 0.394950 0.237527 0.455408 0.111 Uiso 0.32(4) 1 calc R U P A 2
H58F H 0.530507 0.266604 0.482050 0.111 Uiso 0.32(4) 1 calc R U P A 2
C59B C 0.6745(18) 0.3244(15) 0.3901(12) 0.079(7) Uani 0.32(4) 1 d D . P A 2
H59D H 0.682312 0.358929 0.361074 0.094 Uiso 0.32(4) 1 calc R U P A 2
H59E H 0.730609 0.284547 0.384584 0.094 Uiso 0.32(4) 1 calc R U P A 2
H59F H 0.700102 0.345743 0.425919 0.094 Uiso 0.32(4) 1 calc R U P A 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 C4 1.789(5) . ?
Si1 Cl1 2.170(2) . ?
Si1 Si3 2.358(2) . ?
Si1 Si2 2.364(2) . ?
Si2 Cl3 2.074(3) . ?
Si2 Cl2 2.076(3) . ?
Si3 Si4 2.363(3) . ?
Si3 Si6 2.372(2) . ?
Si3 Si5 2.383(2) . ?
Si4 C52 1.870(9) . ?
Si4 C51 1.876(7) . ?
Si4 C53 1.886(9) . ?
Si5 C55 1.838(8) . ?
Si5 C54 1.889(8) . ?
Si5 C56 1.919(11) . ?
Si6 C57A 1.830(12) . ?
Si6 C58B 1.838(15) . ?
Si6 C59A 1.839(13) . ?
Si6 C57B 1.855(16) . ?
Si6 C58A 1.869(13) . ?
Si6 C59B 1.873(16) . ?
N1 C1 1.382(6) . ?
N1 C2 1.424(7) . ?
N1 C11 1.439(6) . ?
N2 C1 1.384(6) . ?
N2 C3 1.415(6) . ?
N2 C31 1.435(6) . ?
C1 C4 1.394(7) . ?
C2 C3 1.335(8) . ?
C2 C5 1.481(7) . ?
C3 C6 1.489(7) . ?
C11 C12 1.397(8) . ?
C11 C16 1.417(8) . ?
C12 C13 1.391(8) . ?
C12 C17 1.519(9) . ?
C13 C14 1.366(10) . ?
C14 C15 1.390(10) . ?
C15 C16 1.403(8) . ?
C16 C20 1.506(9) . ?
C17 C18 1.525(9) . ?
C17 C19 1.536(9) . ?
C20 C21 1.549(11) . ?
C20 C22 1.549(10) . ?
C31 C32 1.381(8) . ?
C31 C36 1.393(8) . ?
C32 C33 1.405(8) . ?
C32 C37 1.511(9) . ?
C33 C34 1.382(10) . ?
C34 C35 1.369(10) . ?
C35 C36 1.395(8) . ?
C36 C40 1.533(9) . ?
C37 C39 1.529(11) . ?
C37 C38 1.546(11) . ?
C40 C42 1.512(10) . ?
C40 C41 1.520(11) . ?

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
C4 Si1 Cl1 112.6(2) . . ?
C4 Si1 Si3 111.83(19) . . ?
Cl1 Si1 Si3 102.50(9) . . ?
C4 Si1 Si2 118.15(19) . . ?
Cl1 Si1 Si2 100.27(9) . . ?
Si3 Si1 Si2 109.81(9) . . ?
Cl3 Si2 Cl2 106.82(12) . . ?
Cl3 Si2 Si1 111.79(11) . . ?
Cl2 Si2 Si1 109.77(10) . . ?
Si1 Si3 Si4 112.67(9) . . ?
Si1 Si3 Si6 112.07(10) . . ?
Si4 Si3 Si6 110.82(11) . . ?
Si1 Si3 Si5 106.51(9) . . ?
Si4 Si3 Si5 110.25(10) . . ?
Si6 Si3 Si5 104.08(9) . . ?
C52 Si4 C51 106.8(4) . . ?
C52 Si4 C53 107.4(5) . . ?
C51 Si4 C53 107.7(4) . . ?
C52 Si4 Si3 112.0(3) . . ?
C51 Si4 Si3 112.1(3) . . ?
C53 Si4 Si3 110.6(3) . . ?
C55 Si5 C54 106.6(4) . . ?
C55 Si5 C56 107.4(6) . . ?
C54 Si5 C56 109.4(5) . . ?
C55 Si5 Si3 112.8(3) . . ?
C54 Si5 Si3 110.1(3) . . ?
C56 Si5 Si3 110.5(3) . . ?
C57A Si6 C59A 110.2(13) . . ?
C58B Si6 C57B 106(2) . . ?
C57A Si6 C58A 108.0(13) . . ?
C59A Si6 C58A 102.6(10) . . ?
C58B Si6 C59B 108.0(15) . . ?
C57B Si6 C59B 100(2) . . ?
C57A Si6 Si3 115.7(11) . . ?
C58B Si6 Si3 114.7(15) . . ?
C59A Si6 Si3 113.0(6) . . ?
C57B Si6 Si3 114(2) . . ?
C58A Si6 Si3 106.4(9) . . ?
C59B Si6 Si3 113.0(9) . . ?
C1 N1 C2 110.8(4) . . ?
C1 N1 C11 129.4(4) . . ?
C2 N1 C11 119.8(4) . . ?
C1 N2 C3 111.3(4) . . ?
C1 N2 C31 125.2(4) . . ?
C3 N2 C31 121.8(4) . . ?
N1 C1 N2 103.5(4) . . ?
N1 C1 C4 132.6(5) . . ?
N2 C1 C4 123.8(5) . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 C5 130.4(5) . . ?
N1 C2 C5 122.4(5) . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 C6 131.6(5) . . ?
N2 C3 C6 121.3(5) . . ?
C1 C4 Si1 142.4(4) . . ?
C12 C11 C16 123.1(5) . . ?
C12 C11 N1 118.7(5) . . ?
C16 C11 N1 117.7(5) . . ?
C13 C12 C11 117.2(6) . . ?
C13 C12 C17 121.8(6) . . ?
C11 C12 C17 121.0(5) . . ?
C14 C13 C12 121.5(6) . . ?
C13 C14 C15 121.0(5) . . ?
C14 C15 C16 120.6(6) . . ?
C15 C16 C11 116.5(6) . . ?
C15 C16 C20 120.8(6) . . ?
C11 C16 C20 122.7(5) . . ?
C12 C17 C18 114.5(6) . . ?
C12 C17 C19 110.2(5) . . ?
C18 C17 C19 109.5(6) . . ?
C16 C20 C21 111.0(6) . . ?
C16 C20 C22 113.2(6) . . ?
C21 C20 C22 109.0(6) . . ?
C32 C31 C36 122.5(5) . . ?
C32 C31 N2 119.6(5) . . ?
C36 C31 N2 117.8(5) . . ?
C31 C32 C33 117.9(6) . . ?
C31 C32 C37 122.6(5) . . ?
C33 C32 C37 119.4(6) . . ?
C34 C33 C32 120.2(6) . . ?
C35 C34 C33 120.6(5) . . ?
C34 C35 C36 120.9(6) . . ?
C31 C36 C35 117.8(6) . . ?
C31 C36 C40 122.1(5) . . ?
C35 C36 C40 120.2(6) . . ?
C32 C37 C39 111.7(6) . . ?
C32 C37 C38 110.8(7) . . ?
C39 C37 C38 109.4(6) . . ?
C42 C40 C41 110.5(6) . . ?
C42 C40 C36 111.4(6) . . ?
C41 C40 C36 112.2(6) . . ?

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
C4 Si1 Si2 Cl3 -140.1(2) . . . . ?
Cl1 Si1 Si2 Cl3 -17.36(14) . . . . ?
Si3 Si1 Si2 Cl3 90.04(13) . . . . ?
C4 Si1 Si2 Cl2 101.6(2) . . . . ?
Cl1 Si1 Si2 Cl2 -135.71(11) . . . . ?
Si3 Si1 Si2 Cl2 -28.31(13) . . . . ?
C4 Si1 Si3 Si4 -64.7(2) . . . . ?
Cl1 Si1 Si3 Si4 174.36(10) . . . . ?
Si2 Si1 Si3 Si4 68.45(11) . . . . ?
C4 Si1 Si3 Si6 169.5(2) . . . . ?
Cl1 Si1 Si3 Si6 48.55(12) . . . . ?
Si2 Si1 Si3 Si6 -57.35(12) . . . . ?
C4 Si1 Si3 Si5 56.3(2) . . . . ?
Cl1 Si1 Si3 Si5 -64.65(11) . . . . ?
Si2 Si1 Si3 Si5 -170.55(9) . . . . ?
Si1 Si3 Si4 C52 -109.7(3) . . . . ?
Si6 Si3 Si4 C52 16.8(3) . . . . ?
Si5 Si3 Si4 C52 131.5(3) . . . . ?
Si1 Si3 Si4 C51 10.4(3) . . . . ?
Si6 Si3 Si4 C51 136.8(3) . . . . ?
Si5 Si3 Si4 C51 -108.5(3) . . . . ?
Si1 Si3 Si4 C53 130.6(4) . . . . ?
Si6 Si3 Si4 C53 -103.0(4) . . . . ?
Si5 Si3 Si4 C53 11.7(4) . . . . ?
Si1 Si3 Si5 C55 -60.6(5) . . . . ?
Si4 Si3 Si5 C55 62.0(5) . . . . ?
Si6 Si3 Si5 C55 -179.2(5) . . . . ?
Si1 Si3 Si5 C54 -179.5(3) . . . . ?
Si4 Si3 Si5 C54 -57.0(3) . . . . ?
Si6 Si3 Si5 C54 61.9(3) . . . . ?
Si1 Si3 Si5 C56 59.6(5) . . . . ?
Si4 Si3 Si5 C56 -177.9(5) . . . . ?
Si6 Si3 Si5 C56 -59.0(5) . . . . ?
Si1 Si3 Si6 C57A 54.6(14) . . . . ?
Si4 Si3 Si6 C57A -72.2(14) . . . . ?
Si5 Si3 Si6 C57A 169.3(14) . . . . ?
Si1 Si3 Si6 C58B -162.9(19) . . . . ?
Si4 Si3 Si6 C58B 70.3(19) . . . . ?
Si5 Si3 Si6 C58B -48.2(19) . . . . ?
Si1 Si3 Si6 C59A -73.7(15) . . . . ?
Si4 Si3 Si6 C59A 159.5(15) . . . . ?
Si5 Si3 Si6 C59A 41.0(15) . . . . ?
Si1 Si3 Si6 C57B 74.4(17) . . . . ?
Si4 Si3 Si6 C57B -52.4(17) . . . . ?
Si5 Si3 Si6 C57B -170.9(17) . . . . ?
Si1 Si3 Si6 C58A 174.5(12) . . . . ?
Si4 Si3 Si6 C58A 47.7(12) . . . . ?
Si5 Si3 Si6 C58A -70.8(12) . . . . ?
Si1 Si3 Si6 C59B -38.4(11) . . . . ?
Si4 Si3 Si6 C59B -165.2(11) . . . . ?
Si5 Si3 Si6 C59B 76.3(11) . . . . ?
C2 N1 C1 N2 0.0(6) . . . . ?
C11 N1 C1 N2 -179.8(5) . . . . ?
C2 N1 C1 C4 -177.1(6) . . . . ?
C11 N1 C1 C4 3.2(10) . . . . ?
C3 N2 C1 N1 1.2(6) . . . . ?
C31 N2 C1 N1 166.7(5) . . . . ?
C3 N2 C1 C4 178.6(5) . . . . ?
C31 N2 C1 C4 -15.9(9) . . . . ?
C1 N1 C2 C3 -1.3(7) . . . . ?
C11 N1 C2 C3 178.5(5) . . . . ?
C1 N1 C2 C5 180.0(6) . . . . ?
C11 N1 C2 C5 -0.2(9) . . . . ?
N1 C2 C3 N2 2.0(7) . . . . ?
C5 C2 C3 N2 -179.4(6) . . . . ?
N1 C2 C3 C6 -177.9(6) . . . . ?
C5 C2 C3 C6 0.7(13) . . . . ?
C1 N2 C3 C2 -2.1(7) . . . . ?
C31 N2 C3 C2 -168.1(5) . . . . ?
C1 N2 C3 C6 177.8(5) . . . . ?
C31 N2 C3 C6 11.8(9) . . . . ?
N1 C1 C4 Si1 -19.1(11) . . . . ?
N2 C1 C4 Si1 164.3(5) . . . . ?
Cl1 Si1 C4 C1 -74.2(7) . . . . ?
Si3 Si1 C4 C1 171.0(7) . . . . ?
Si2 Si1 C4 C1 42.1(8) . . . . ?
C1 N1 C11 C12 -106.4(7) . . . . ?
C2 N1 C11 C12 73.9(7) . . . . ?
C1 N1 C11 C16 80.6(7) . . . . ?
C2 N1 C11 C16 -99.1(6) . . . . ?
C16 C11 C12 C13 0.7(9) . . . . ?
N1 C11 C12 C13 -171.9(5) . . . . ?
C16 C11 C12 C17 -178.1(5) . . . . ?
N1 C11 C12 C17 9.3(8) . . . . ?
C11 C12 C13 C14 -1.8(9) . . . . ?
C17 C12 C13 C14 177.0(6) . . . . ?
C12 C13 C14 C15 1.3(11) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 C11 -1.3(10) . . . . ?
C14 C15 C16 C20 176.4(6) . . . . ?
C12 C11 C16 C15 0.8(9) . . . . ?
N1 C11 C16 C15 173.5(5) . . . . ?
C12 C11 C16 C20 -176.9(6) . . . . ?
N1 C11 C16 C20 -4.2(9) . . . . ?
C13 C12 C17 C18 25.1(9) . . . . ?
C11 C12 C17 C18 -156.2(6) . . . . ?
C13 C12 C17 C19 -98.8(7) . . . . ?
C11 C12 C17 C19 79.9(7) . . . . ?
C15 C16 C20 C21 -99.4(8) . . . . ?
C11 C16 C20 C21 78.2(8) . . . . ?
C15 C16 C20 C22 23.6(9) . . . . ?
C11 C16 C20 C22 -158.8(6) . . . . ?
C1 N2 C31 C32 101.2(6) . . . . ?
C3 N2 C31 C32 -94.8(7) . . . . ?
C1 N2 C31 C36 -82.7(7) . . . . ?
C3 N2 C31 C36 81.3(7) . . . . ?
C36 C31 C32 C33 1.0(9) . . . . ?
N2 C31 C32 C33 177.0(5) . . . . ?
C36 C31 C32 C37 -179.7(6) . . . . ?
N2 C31 C32 C37 -3.7(9) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C37 C32 C33 C34 -178.9(6) . . . . ?
C32 C33 C34 C35 -1.2(10) . . . . ?
C33 C34 C35 C36 0.6(10) . . . . ?
C32 C31 C36 C35 -1.6(9) . . . . ?
N2 C31 C36 C35 -177.6(5) . . . . ?
C32 C31 C36 C40 178.2(6) . . . . ?
N2 C31 C36 C40 2.2(8) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
C34 C35 C36 C40 -179.0(6) . . . . ?
C31 C32 C37 C39 -123.4(7) . . . . ?
C33 C32 C37 C39 55.9(9) . . . . ?
C31 C32 C37 C38 114.3(7) . . . . ?
C33 C32 C37 C38 -66.4(9) . . . . ?
C31 C36 C40 C42 112.1(7) . . . . ?
C35 C36 C40 C42 -68.1(8) . . . . ?
C31 C36 C40 C41 -123.3(7) . . . . ?
C35 C36 C40 C41 56.5(9) . . . . ?

_refine_diff_density_max         0.891
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_riv1861
_database_code_depnum_ccdc_archive 'CCDC 1901004'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H68 N2 Si5'
_chemical_formula_sum            'C39 H68 N2 Si5'
_chemical_formula_weight         705.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   10.3993(7)
_cell_length_b                   12.5264(7)
_cell_length_c                   18.4455(11)
_cell_angle_alpha                88.449(3)
_cell_angle_beta                 85.965(4)
_cell_angle_gamma                75.290(3)
_cell_volume                     2318.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      73.58

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    1.617
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            94354
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         74.157
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9029
_reflns_number_gt                7429
_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    'SHELXT (version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0773P)²+1.1780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9029
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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 0.76002(7) 0.57179(5) 0.30641(3) 0.03989(18) Uani 1 1 d . . . . .
Si2 Si 0.83292(7) 0.42560(5) 0.21951(3) 0.03479(16) Uani 1 1 d . . . . .
Si3 Si 0.72851(8) 0.42277(6) 0.11132(4) 0.0483(2) Uani 1 1 d . . . . .
Si4 Si 1.06189(8) 0.40446(6) 0.19292(4) 0.0507(2) Uani 1 1 d . . . . .
Si5 Si 0.80988(9) 0.27387(6) 0.29099(4) 0.0511(2) Uani 1 1 d . . . . .
N1 N 0.58131(18) 0.88186(14) 0.22116(9) 0.0297(4) Uani 1 1 d . . . . .
N2 N 0.61087(19) 0.84587(14) 0.33527(9) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.5520(2) 0.95938(17) 0.32943(11) 0.0334(5) Uani 1 1 d . . . . .
C2 C 0.5340(2) 0.98171(17) 0.25839(12) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.6293(2) 0.79694(16) 0.26845(10) 0.0280(4) Uani 1 1 d . . . . .
C4 C 0.6842(2) 0.68597(17) 0.24947(11) 0.0315(4) Uani 1 1 d . . . . .
H4 H 0.680692 0.669002 0.199875 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5222(3) 1.0332(2) 0.39385(13) 0.0472(6) Uani 1 1 d . . . . .
H5A H 0.471458 1.106903 0.379349 0.057 Uiso 1 1 calc R U . . .
H5B H 0.605858 1.038424 0.413082 0.057 Uiso 1 1 calc R U . . .
H5C H 0.469700 1.002940 0.431430 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4774(3) 1.08715(19) 0.21950(14) 0.0452(6) Uani 1 1 d . . . . .
H6A H 0.445814 1.146640 0.254856 0.054 Uiso 1 1 calc R U . . .
H6B H 0.402741 1.079342 0.192274 0.054 Uiso 1 1 calc R U . . .
H6C H 0.546339 1.104825 0.185783 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5648(2) 0.86740(16) 0.14527(11) 0.0314(5) Uani 1 1 d . . . . .
C12 C 0.6645(2) 0.88062(17) 0.09379(11) 0.0354(5) Uani 1 1 d . . . . .
C13 C 0.6446(3) 0.8661(2) 0.02078(12) 0.0454(6) Uani 1 1 d . . . . .
H13 H 0.710413 0.874107 -0.015891 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5304(3) 0.8403(2) 0.00158(13) 0.0523(7) Uani 1 1 d . . . . .
H14 H 0.518695 0.830114 -0.048154 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4334(3) 0.8292(2) 0.05362(14) 0.0501(7) Uani 1 1 d . . . . .
H15 H 0.355393 0.811522 0.039153 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4468(2) 0.84328(19) 0.12735(13) 0.0385(5) Uani 1 1 d . . . . .
C17 C 0.3382(3) 0.8324(2) 0.18388(16) 0.0512(6) Uani 1 1 d . . . . .
H17 H 0.366282 0.848461 0.232312 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3182(4) 0.7165(3) 0.1873(2) 0.0726(9) Uani 1 1 d . . . . .
H18A H 0.403254 0.663422 0.195322 0.087 Uiso 1 1 calc R U . . .
H18B H 0.285431 0.700142 0.141441 0.087 Uiso 1 1 calc R U . . .
H18C H 0.253112 0.711157 0.227431 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2072(4) 0.9173(3) 0.1702(3) 0.0846(12) Uani 1 1 d . . . . .
H19A H 0.222932 0.991174 0.165978 0.102 Uiso 1 1 calc R U . . .
H19B H 0.141763 0.915582 0.210914 0.102 Uiso 1 1 calc R U . . .
H19C H 0.173001 0.899481 0.125140 0.102 Uiso 1 1 calc R U . . .
C20 C 0.7917(3) 0.9056(2) 0.11498(13) 0.0421(5) Uani 1 1 d . . . . .
H20 H 0.773805 0.938378 0.164650 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9015(3) 0.7988(3) 0.1197(2) 0.0710(9) Uani 1 1 d . . . . .
H21A H 0.872462 0.748712 0.155271 0.085 Uiso 1 1 calc R U . . .
H21B H 0.982577 0.815520 0.134987 0.085 Uiso 1 1 calc R U . . .
H21C H 0.919832 0.763614 0.072007 0.085 Uiso 1 1 calc R U . . .
C22 C 0.8379(4) 0.9882(3) 0.06473(18) 0.0647(8) Uani 1 1 d . . . . .
H22A H 0.765057 1.054932 0.060859 0.078 Uiso 1 1 calc R U . . .
H22B H 0.864073 0.955725 0.016487 0.078 Uiso 1 1 calc R U . . .
H22C H 0.914244 1.007240 0.084327 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6450(2) 0.78888(17) 0.40279(10) 0.0323(5) Uani 1 1 d . . . . .
C32 C 0.7653(3) 0.7919(2) 0.43056(13) 0.0418(5) Uani 1 1 d . . . . .
C33 C 0.7955(3) 0.7348(3) 0.49613(15) 0.0592(8) Uani 1 1 d . . . . .
H33 H 0.876336 0.734839 0.517132 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7112(4) 0.6793(3) 0.53039(15) 0.0671(9) Uani 1 1 d . . . . .
H34 H 0.734391 0.640804 0.574578 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5931(3) 0.6783(2) 0.50179(14) 0.0560(7) Uani 1 1 d . . . . .
H35 H 0.535417 0.639713 0.526746 0.067 Uiso 1 1 calc R U . . .
C36 C 0.5565(3) 0.73313(19) 0.43665(12) 0.0396(5) Uani 1 1 d . . . . .
C37 C 0.8608(3) 0.8502(3) 0.39187(16) 0.0551(7) Uani 1 1 d . . . . .
H37 H 0.811640 0.898937 0.353653 0.066 Uiso 1 1 calc R U . . .
C38 C 0.9781(4) 0.7689(4) 0.3536(2) 0.0870(13) Uani 1 1 d . . . . .
H38A H 0.945422 0.727395 0.317832 0.104 Uiso 1 1 calc R U . . .
H38B H 1.026242 0.717570 0.389440 0.104 Uiso 1 1 calc R U . . .
H38C H 1.038171 0.809136 0.328909 0.104 Uiso 1 1 calc R U . . .
C39 C 0.9116(4) 0.9239(3) 0.4419(2) 0.0753(10) Uani 1 1 d . . . . .
H39A H 0.835847 0.972144 0.469287 0.090 Uiso 1 1 calc R U . . .
H39B H 0.960537 0.968959 0.412612 0.090 Uiso 1 1 calc R U . . .
H39C H 0.970948 0.877640 0.475792 0.090 Uiso 1 1 calc R U . . .
C40 C 0.4271(3) 0.7313(2) 0.40469(15) 0.0492(6) Uani 1 1 d . . . . .
H40 H 0.437606 0.746279 0.351363 0.059 Uiso 1 1 calc R U . . .
C41 C 0.3130(4) 0.8229(3) 0.4362(3) 0.0909(14) Uani 1 1 d . . . . .
H41A H 0.335979 0.893817 0.429591 0.109 Uiso 1 1 calc R U . . .
H41B H 0.297023 0.808777 0.488155 0.109 Uiso 1 1 calc R U . . .
H41C H 0.232265 0.825015 0.411164 0.109 Uiso 1 1 calc R U . . .
C42 C 0.3923(4) 0.6204(3) 0.4136(3) 0.0865(12) Uani 1 1 d . . . . .
H42A H 0.467608 0.561795 0.394378 0.104 Uiso 1 1 calc R U . . .
H42B H 0.313706 0.621857 0.386835 0.104 Uiso 1 1 calc R U . . .
H42C H 0.373257 0.606200 0.465213 0.104 Uiso 1 1 calc R U . . .
C51 C 0.6975(4) 0.5576(2) 0.06191(16) 0.0713(10) Uani 1 1 d . . . . .
H51A H 0.661709 0.550386 0.015046 0.086 Uiso 1 1 calc R U . . .
H51B H 0.781256 0.579731 0.053734 0.086 Uiso 1 1 calc R U . . .
H51C H 0.633078 0.613758 0.090960 0.086 Uiso 1 1 calc R U . . .
C52 C 0.8306(4) 0.3153(3) 0.04702(16) 0.0718(10) Uani 1 1 d . . . . .
H52A H 0.782937 0.315490 0.003018 0.086 Uiso 1 1 calc R U . . .
H52B H 0.845586 0.242457 0.070511 0.086 Uiso 1 1 calc R U . . .
H52C H 0.916499 0.331888 0.034005 0.086 Uiso 1 1 calc R U . . .
C53 C 0.5638(4) 0.3895(4) 0.1303(2) 0.0907(13) Uani 1 1 d . . . . .
H53A H 0.517989 0.395401 0.085136 0.109 Uiso 1 1 calc R U . . .
H53B H 0.509276 0.441587 0.165860 0.109 Uiso 1 1 calc R U . . .
H53C H 0.577820 0.314186 0.149778 0.109 Uiso 1 1 calc R U . . .
C54 C 1.0933(4) 0.5054(4) 0.1222(3) 0.1048(17) Uani 1 1 d . . . . .
H54A H 1.189329 0.491798 0.110140 0.126 Uiso 1 1 calc R U . . .
H54B H 1.058509 0.580535 0.140644 0.126 Uiso 1 1 calc R U . . .
H54C H 1.048509 0.496914 0.078453 0.126 Uiso 1 1 calc R U . . .
C55 C 1.1461(4) 0.4282(5) 0.2747(3) 0.1126(18) Uani 1 1 d . . . . .
H55A H 1.241720 0.416932 0.262266 0.135 Uiso 1 1 calc R U . . .
H55B H 1.132320 0.376219 0.313382 0.135 Uiso 1 1 calc R U . . .
H55C H 1.108444 0.503960 0.291592 0.135 Uiso 1 1 calc R U . . .
C56 C 1.1488(4) 0.2646(3) 0.1573(3) 0.0926(13) Uani 1 1 d . . . . .
H56A H 1.241113 0.263181 0.141397 0.111 Uiso 1 1 calc R U . . .
H56B H 1.102850 0.248062 0.115978 0.111 Uiso 1 1 calc R U . . .
H56C H 1.147871 0.209165 0.195696 0.111 Uiso 1 1 calc R U . . .
C57 C 0.6345(5) 0.3036(3) 0.3308(2) 0.0869(13) Uani 1 1 d . . . . .
H57A H 0.623971 0.243066 0.363599 0.104 Uiso 1 1 calc R U . . .
H57B H 0.573666 0.310781 0.291747 0.104 Uiso 1 1 calc R U . . .
H57C H 0.613829 0.372630 0.358117 0.104 Uiso 1 1 calc R U . . .
C58 C 0.9198(5) 0.2534(3) 0.3693(2) 0.0936(14) Uani 1 1 d . . . . .
H58A H 0.896258 0.198782 0.403243 0.112 Uiso 1 1 calc R U . . .
H58B H 0.907448 0.323599 0.394299 0.112 Uiso 1 1 calc R U . . .
H58C H 1.013118 0.226957 0.351112 0.112 Uiso 1 1 calc R U . . .
C59 C 0.8443(4) 0.1395(2) 0.2413(2) 0.0732(10) Uani 1 1 d . . . . .
H59A H 0.827998 0.081692 0.274937 0.088 Uiso 1 1 calc R U . . .
H59B H 0.937325 0.119331 0.221950 0.088 Uiso 1 1 calc R U . . .
H59C H 0.785399 0.147450 0.201248 0.088 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 C4 1.798(2) . ?
Si1 Si2 2.4041(8) . ?
Si2 Si5 2.3365(9) . ?
Si2 Si3 2.3433(9) . ?
Si2 Si4 2.3458(11) . ?
Si3 C51 1.863(3) . ?
Si3 C53 1.871(4) . ?
Si3 C52 1.879(3) . ?
Si4 C54 1.862(4) . ?
Si4 C55 1.864(4) . ?
Si4 C56 1.869(4) . ?
Si5 C57 1.867(4) . ?
Si5 C58 1.876(4) . ?
Si5 C59 1.879(3) . ?
N1 C3 1.372(2) . ?
N1 C2 1.402(3) . ?
N1 C11 1.444(2) . ?
N2 C3 1.371(2) . ?
N2 C1 1.403(3) . ?
N2 C31 1.440(2) . ?
C1 C2 1.348(3) . ?
C1 C5 1.492(3) . ?
C2 C6 1.490(3) . ?
C3 C4 1.406(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.401(3) . ?
C12 C20 1.514(3) . ?
C13 C14 1.378(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.397(3) . ?
C16 C17 1.512(4) . ?
C17 C18 1.516(4) . ?
C17 C19 1.533(4) . ?
C20 C22 1.515(4) . ?
C20 C21 1.527(4) . ?
C31 C32 1.394(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.402(3) . ?
C32 C37 1.507(4) . ?
C33 C34 1.364(5) . ?
C34 C35 1.373(5) . ?
C35 C36 1.395(3) . ?
C36 C40 1.513(4) . ?
C37 C38 1.520(5) . ?
C37 C39 1.531(4) . ?
C40 C41 1.520(4) . ?
C40 C42 1.524(4) . ?

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
C4 Si1 Si2 101.59(7) . . ?
Si5 Si2 Si3 108.56(4) . . ?
Si5 Si2 Si4 106.99(4) . . ?
Si3 Si2 Si4 109.42(4) . . ?
Si5 Si2 Si1 100.73(3) . . ?
Si3 Si2 Si1 122.84(3) . . ?
Si4 Si2 Si1 107.11(4) . . ?
C51 Si3 C53 107.4(2) . . ?
C51 Si3 C52 107.16(15) . . ?
C53 Si3 C52 107.0(2) . . ?
C51 Si3 Si2 112.51(10) . . ?
C53 Si3 Si2 110.61(13) . . ?
C52 Si3 Si2 111.86(11) . . ?
C54 Si4 C55 106.9(3) . . ?
C54 Si4 C56 106.3(2) . . ?
C55 Si4 C56 107.8(2) . . ?
C54 Si4 Si2 111.31(14) . . ?
C55 Si4 Si2 111.38(16) . . ?
C56 Si4 Si2 112.87(15) . . ?
C57 Si5 C58 106.7(2) . . ?
C57 Si5 C59 107.35(19) . . ?
C58 Si5 C59 108.00(18) . . ?
C57 Si5 Si2 108.02(13) . . ?
C58 Si5 Si2 111.13(13) . . ?
C59 Si5 Si2 115.23(12) . . ?
C3 N1 C2 110.76(16) . . ?
C3 N1 C11 124.22(16) . . ?
C2 N1 C11 124.49(16) . . ?
C3 N2 C1 110.88(16) . . ?
C3 N2 C31 124.94(17) . . ?
C1 N2 C31 124.17(17) . . ?
C2 C1 N2 106.88(17) . . ?
C2 C1 C5 130.9(2) . . ?
N2 C1 C5 122.21(19) . . ?
C1 C2 N1 107.09(17) . . ?
C1 C2 C6 131.3(2) . . ?
N1 C2 C6 121.58(19) . . ?
N2 C3 N1 104.39(16) . . ?
N2 C3 C4 129.82(18) . . ?
N1 C3 C4 125.78(17) . . ?
C3 C4 Si1 128.74(15) . . ?
C12 C11 C16 123.47(19) . . ?
C12 C11 N1 118.9(2) . . ?
C16 C11 N1 117.6(2) . . ?
C11 C12 C13 117.2(2) . . ?
C11 C12 C20 122.21(19) . . ?
C13 C12 C20 120.6(2) . . ?
C14 C13 C12 120.7(3) . . ?
C15 C14 C13 120.7(2) . . ?
C14 C15 C16 121.5(2) . . ?
C15 C16 C11 116.5(2) . . ?
C15 C16 C17 120.9(2) . . ?
C11 C16 C17 122.6(2) . . ?
C16 C17 C18 112.0(3) . . ?
C16 C17 C19 110.8(3) . . ?
C18 C17 C19 110.7(3) . . ?
C12 C20 C22 113.4(2) . . ?
C12 C20 C21 110.0(2) . . ?
C22 C20 C21 110.7(3) . . ?
C32 C31 C36 123.6(2) . . ?
C32 C31 N2 118.1(2) . . ?
C36 C31 N2 118.3(2) . . ?
C31 C32 C33 116.4(3) . . ?
C31 C32 C37 122.5(2) . . ?
C33 C32 C37 121.0(3) . . ?
C34 C33 C32 121.3(3) . . ?
C33 C34 C35 120.8(3) . . ?
C34 C35 C36 121.1(3) . . ?
C35 C36 C31 116.8(3) . . ?
C35 C36 C40 121.1(3) . . ?
C31 C36 C40 122.1(2) . . ?
C32 C37 C38 111.4(3) . . ?
C32 C37 C39 113.2(3) . . ?
C38 C37 C39 109.8(3) . . ?
C36 C40 C41 110.9(3) . . ?
C36 C40 C42 113.5(3) . . ?
C41 C40 C42 110.2(3) . . ?

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
C4 Si1 Si2 Si5 -147.58(9) . . . . ?
C4 Si1 Si2 Si3 -27.06(10) . . . . ?
C4 Si1 Si2 Si4 100.73(9) . . . . ?
Si5 Si2 Si3 C51 163.73(15) . . . . ?
Si4 Si2 Si3 C51 -79.82(15) . . . . ?
Si1 Si2 Si3 C51 46.96(16) . . . . ?
Si5 Si2 Si3 C53 43.64(17) . . . . ?
Si4 Si2 Si3 C53 160.08(17) . . . . ?
Si1 Si2 Si3 C53 -73.13(17) . . . . ?
Si5 Si2 Si3 C52 -75.58(14) . . . . ?
Si4 Si2 Si3 C52 40.86(14) . . . . ?
Si1 Si2 Si3 C52 167.65(14) . . . . ?
Si5 Si2 Si4 C54 169.3(2) . . . . ?
Si3 Si2 Si4 C54 51.9(2) . . . . ?
Si1 Si2 Si4 C54 -83.4(2) . . . . ?
Si5 Si2 Si4 C55 -71.6(2) . . . . ?
Si3 Si2 Si4 C55 171.0(2) . . . . ?
Si1 Si2 Si4 C55 35.8(2) . . . . ?
Si5 Si2 Si4 C56 49.89(17) . . . . ?
Si3 Si2 Si4 C56 -67.54(17) . . . . ?
Si1 Si2 Si4 C56 157.21(17) . . . . ?
Si3 Si2 Si5 C57 -74.96(15) . . . . ?
Si4 Si2 Si5 C57 167.04(15) . . . . ?
Si1 Si2 Si5 C57 55.27(15) . . . . ?
Si3 Si2 Si5 C58 168.27(18) . . . . ?
Si4 Si2 Si5 C58 50.28(18) . . . . ?
Si1 Si2 Si5 C58 -61.50(18) . . . . ?
Si3 Si2 Si5 C59 45.03(15) . . . . ?
Si4 Si2 Si5 C59 -72.97(15) . . . . ?
Si1 Si2 Si5 C59 175.25(15) . . . . ?
C3 N2 C1 C2 -0.3(3) . . . . ?
C31 N2 C1 C2 -179.4(2) . . . . ?
C3 N2 C1 C5 -179.2(2) . . . . ?
C31 N2 C1 C5 1.7(4) . . . . ?
N2 C1 C2 N1 0.3(3) . . . . ?
C5 C1 C2 N1 179.1(3) . . . . ?
N2 C1 C2 C6 -179.4(3) . . . . ?
C5 C1 C2 C6 -0.6(5) . . . . ?
C3 N1 C2 C1 -0.2(3) . . . . ?
C11 N1 C2 C1 171.7(2) . . . . ?
C3 N1 C2 C6 179.5(2) . . . . ?
C11 N1 C2 C6 -8.5(4) . . . . ?
C1 N2 C3 N1 0.2(2) . . . . ?
C31 N2 C3 N1 179.2(2) . . . . ?
C1 N2 C3 C4 -179.9(2) . . . . ?
C31 N2 C3 C4 -0.8(4) . . . . ?
C2 N1 C3 N2 0.0(2) . . . . ?
C11 N1 C3 N2 -171.9(2) . . . . ?
C2 N1 C3 C4 -179.9(2) . . . . ?
C11 N1 C3 C4 8.1(4) . . . . ?
N2 C3 C4 Si1 -4.9(4) . . . . ?
N1 C3 C4 Si1 175.01(18) . . . . ?
Si2 Si1 C4 C3 -176.0(2) . . . . ?
C3 N1 C11 C12 -96.8(3) . . . . ?
C2 N1 C11 C12 92.3(3) . . . . ?
C3 N1 C11 C16 84.7(3) . . . . ?
C2 N1 C11 C16 -86.1(3) . . . . ?
C16 C11 C12 C13 -1.5(3) . . . . ?
N1 C11 C12 C13 -179.89(19) . . . . ?
C16 C11 C12 C20 -179.4(2) . . . . ?
N1 C11 C12 C20 2.2(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C20 C12 C13 C14 178.2(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C14 C15 C16 C17 179.1(2) . . . . ?
C12 C11 C16 C15 1.9(3) . . . . ?
N1 C11 C16 C15 -179.7(2) . . . . ?
C12 C11 C16 C17 -178.3(2) . . . . ?
N1 C11 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 64.0(3) . . . . ?
C11 C16 C17 C18 -115.9(3) . . . . ?
C15 C16 C17 C19 -60.2(4) . . . . ?
C11 C16 C17 C19 119.9(3) . . . . ?
C11 C12 C20 C22 -140.4(2) . . . . ?
C13 C12 C20 C22 41.8(3) . . . . ?
C11 C12 C20 C21 95.1(3) . . . . ?
C13 C12 C20 C21 -82.7(3) . . . . ?
C3 N2 C31 C32 98.5(3) . . . . ?
C1 N2 C31 C32 -82.6(3) . . . . ?
C3 N2 C31 C36 -81.2(3) . . . . ?
C1 N2 C31 C36 97.8(3) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
N2 C31 C32 C33 -179.6(2) . . . . ?
C36 C31 C32 C37 178.3(2) . . . . ?
N2 C31 C32 C37 -1.3(3) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C37 C32 C33 C34 -178.1(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C35 C36 C40 179.4(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
N2 C31 C36 C35 179.7(2) . . . . ?
C32 C31 C36 C40 -179.8(2) . . . . ?
N2 C31 C36 C40 -0.1(3) . . . . ?
C31 C32 C37 C38 -102.7(3) . . . . ?
C33 C32 C37 C38 75.5(3) . . . . ?
C31 C32 C37 C39 133.0(3) . . . . ?
C33 C32 C37 C39 -48.8(4) . . . . ?
C35 C36 C40 C41 86.3(4) . . . . ?
C31 C36 C40 C41 -93.9(3) . . . . ?
C35 C36 C40 C42 -38.4(4) . . . . ?
C31 C36 C40 C42 141.4(3) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_riv18a9
_database_code_depnum_ccdc_archive 'CCDC 1901008'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_riv18a9             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.56 eA-3  
RESPONSE: The 1.5 eA-3 peak in the difference map is located 1.18A from Si5.
The molecule is bisected by a mirror plane, and thus the SiH(CN)Si(SiMe3)3 
group is necessarily disordered across it.  The 1.5 eA-3 is likely due to
some additional unresolvable disorder of that group.
;
_vrf_DIFMX02_riv18a9             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75  
RESPONSE: The 1.5 eA-3 peak in the difference map is located 1.18A from Si5.
See response to PLAT097 above
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H69 N3 Si5'
_chemical_formula_sum            'C40 H69 N3 Si5'
_chemical_formula_weight         732.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   11.3610(2)
_cell_length_b                   18.2937(4)
_cell_length_c                   11.6759(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.7582(8)
_cell_angle_gamma                90
_cell_volume                     2335.46(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      73.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_T_max  0.6649
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            16666
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.934
_diffrn_reflns_theta_max         74.285
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4908
_reflns_number_gt                4547
_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    'SHELXT-2014/5 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1303P)²+2.0865P] 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         4908
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2282
_refine_ls_wR_factor_gt          0.2237
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.72761(10) 0.69554(6) -0.02402(10) 0.0335(3) Uani 0.5 1 d . . P A -1
H1 H 0.747(5) 0.619(3) -0.047(5) 0.041(13) Uiso 0.5 1 d . . P B -1
Si2 Si 0.90165(9) 0.73707(10) 0.11868(9) 0.0340(6) Uani 0.5 1 d . . P A -1
Si3 Si 0.91607(15) 0.66963(9) 0.29210(13) 0.0557(4) Uani 0.5 1 d . . P A -1
Si4 Si 1.07105(13) 0.71203(11) 0.04789(13) 0.0586(4) Uani 0.5 1 d . . P A -1
Si5 Si 0.88438(18) 0.86095(9) 0.15985(16) 0.0649(5) Uani 0.5 1 d . . P A -1
N1 N 0.56258(17) 0.80971(10) -0.33432(16) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.6039(3) 0.750000 -0.2626(3) 0.0327(6) Uani 1 2 d S T P A .
C2 C 0.5002(2) 0.78642(14) -0.4506(2) 0.0468(6) Uani 1 1 d . . . . .
C3 C 0.4498(3) 0.84000(18) -0.5482(2) 0.0663(8) Uani 1 1 d . . . . .
H3A H 0.390230 0.871704 -0.525691 0.080 Uiso 1 1 calc R U . . .
H3B H 0.409604 0.813602 -0.621418 0.080 Uiso 1 1 calc R U . . .
H3C H 0.516525 0.869825 -0.561524 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6731(3) 0.750000 -0.1458(3) 0.0407(7) Uani 1 2 d S T P . .
H4 H 0.701101 0.798440 -0.125200 0.049 Uiso 0.5 1 calc R U P A -1
N2 N 0.5511(5) 0.6869(4) 0.1283(5) 0.0798(17) Uani 0.5 1 d . . P A -1
C5 C 0.6135(5) 0.6872(3) 0.0699(5) 0.0515(12) Uani 0.5 1 d . . P A -1
C11 C 0.5711(2) 0.88406(12) -0.2935(2) 0.0420(5) Uani 1 1 d . . . . .
C12 C 0.6596(3) 0.92989(15) -0.3176(2) 0.0519(6) Uani 1 1 d . . . . .
C13 C 0.6664(3) 1.00129(16) -0.2743(3) 0.0657(8) Uani 1 1 d . . . . .
H13 H 0.726209 1.033597 -0.288884 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5889(4) 1.02570(16) -0.2115(3) 0.0710(9) Uani 1 1 d . . . . .
H14 H 0.595680 1.074505 -0.182673 0.085 Uiso 1 1 calc R U . . .
C15 C 0.5015(3) 0.98045(15) -0.1897(3) 0.0625(8) Uani 1 1 d . . . . .
H15 H 0.448273 0.998461 -0.146064 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4891(2) 0.90821(13) -0.2305(2) 0.0478(6) Uani 1 1 d . . . . .
C17 C 0.7467(3) 0.9048(2) -0.3869(3) 0.0661(8) Uani 1 1 d . . . . .
H17 H 0.716718 0.856576 -0.423931 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7509(5) 0.9576(3) -0.4869(4) 0.0983(14) Uani 1 1 d . . . . .
H18A H 0.808354 0.939204 -0.529402 0.118 Uiso 1 1 calc R U . . .
H18B H 0.669231 0.961751 -0.542405 0.118 Uiso 1 1 calc R U . . .
H18C H 0.777973 1.005780 -0.453192 0.118 Uiso 1 1 calc R U . . .
C19 C 0.8740(4) 0.8931(3) -0.3038(4) 0.1059(16) Uani 1 1 d . . . . .
H19A H 0.929402 0.876811 -0.349971 0.127 Uiso 1 1 calc R U . . .
H19B H 0.904081 0.939110 -0.263408 0.127 Uiso 1 1 calc R U . . .
H19C H 0.870403 0.855847 -0.244505 0.127 Uiso 1 1 calc R U . . .
C20A C 0.3934(18) 0.8649(12) -0.2025(19) 0.052(5) Uani 0.551(16) 1 d . . P C 1
H20A H 0.430035 0.815583 -0.179157 0.063 Uiso 0.551(16) 1 calc R U P C 1
C21A C 0.2852(9) 0.8524(7) -0.3120(9) 0.074(3) Uani 0.551(16) 1 d . . P C 1
H21A H 0.315596 0.836854 -0.379075 0.089 Uiso 0.551(16) 1 calc R U P C 1
H21B H 0.231927 0.814291 -0.294427 0.089 Uiso 0.551(16) 1 calc R U P C 1
H21C H 0.238785 0.897881 -0.332516 0.089 Uiso 0.551(16) 1 calc R U P C 1
C22A C 0.3396(9) 0.8889(4) -0.1014(7) 0.072(2) Uani 0.551(16) 1 d . . P C 1
H22A H 0.276598 0.854014 -0.094196 0.087 Uiso 0.551(16) 1 calc R U P C 1
H22B H 0.404685 0.890431 -0.026538 0.087 Uiso 0.551(16) 1 calc R U P C 1
H22C H 0.303266 0.937601 -0.118942 0.087 Uiso 0.551(16) 1 calc R U P C 1
C20B C 0.385(2) 0.8532(15) -0.217(2) 0.046(4) Uani 0.449(16) 1 d . . P C 2
H20B H 0.399310 0.803242 -0.244922 0.055 Uiso 0.449(16) 1 calc R U P C 2
C21B C 0.2600(12) 0.8841(9) -0.2919(17) 0.095(5) Uani 0.449(16) 1 d . . P C 2
H21D H 0.194010 0.851288 -0.285212 0.114 Uiso 0.449(16) 1 calc R U P C 2
H21E H 0.246858 0.932669 -0.262362 0.114 Uiso 0.449(16) 1 calc R U P C 2
H21F H 0.260684 0.887637 -0.375501 0.114 Uiso 0.449(16) 1 calc R U P C 2
C22B C 0.3909(9) 0.8520(9) -0.0870(7) 0.081(4) Uani 0.449(16) 1 d . . P C 2
H22D H 0.470174 0.832375 -0.041772 0.098 Uiso 0.449(16) 1 calc R U P C 2
H22E H 0.381207 0.901755 -0.059960 0.098 Uiso 0.449(16) 1 calc R U P C 2
H22F H 0.325194 0.820935 -0.074417 0.098 Uiso 0.449(16) 1 calc R U P C 2
C31 C 0.8167(7) 0.7108(4) 0.3806(5) 0.0727(18) Uani 0.5 1 d . . P A -1
H31A H 0.731784 0.712666 0.331421 0.087 Uiso 0.5 1 calc R U P A -1
H31B H 0.821399 0.680749 0.451241 0.087 Uiso 0.5 1 calc R U P A -1
H31C H 0.845074 0.760406 0.405360 0.087 Uiso 0.5 1 calc R U P A -1
C32 C 1.0779(6) 0.6665(6) 0.3874(6) 0.092(3) Uani 0.5 1 d . . P A -1
H32A H 1.130307 0.645094 0.341997 0.110 Uiso 0.5 1 calc R U P A -1
H32B H 1.105832 0.716150 0.412123 0.110 Uiso 0.5 1 calc R U P A -1
H32C H 1.082157 0.636493 0.458004 0.110 Uiso 0.5 1 calc R U P A -1
C33 C 0.8681(8) 0.5713(4) 0.2489(7) 0.0759(18) Uani 0.5 1 d . . P A -1
H33A H 0.783536 0.570595 0.198782 0.091 Uiso 0.5 1 calc R U P A -1
H33B H 0.922122 0.550297 0.204875 0.091 Uiso 0.5 1 calc R U P A -1
H33C H 0.873969 0.542422 0.320994 0.091 Uiso 0.5 1 calc R U P A -1
C34 C 1.2145(5) 0.7428(19) 0.1530(5) 0.104(5) Uani 0.5 1 d . . P A -1
H34A H 1.222623 0.720236 0.230895 0.125 Uiso 0.5 1 calc R U P A -1
H34B H 1.283878 0.728409 0.123261 0.125 Uiso 0.5 1 calc R U P A -1
H34C H 1.213213 0.796111 0.160760 0.125 Uiso 0.5 1 calc R U P A -1
C35 C 1.0545(5) 0.754(2) -0.1002(5) 0.069(3) Uani 0.5 1 d . . P A -1
H35A H 0.978013 0.737832 -0.155666 0.082 Uiso 0.5 1 calc R U P A -1
H35B H 1.052989 0.807759 -0.092806 0.082 Uiso 0.5 1 calc R U P A -1
H35C H 1.123655 0.740057 -0.130304 0.082 Uiso 0.5 1 calc R U P A -1
C36 C 1.0826(8) 0.6099(5) 0.0351(8) 0.091(2) Uani 0.5 1 d . . P A -1
H36A H 1.007705 0.591192 -0.020280 0.109 Uiso 0.5 1 calc R U P A -1
H36B H 1.153017 0.597840 0.005456 0.109 Uiso 0.5 1 calc R U P A -1
H36C H 1.092935 0.587601 0.113527 0.109 Uiso 0.5 1 calc R U P A -1
C37 C 0.7270(7) 0.8792(4) 0.1770(8) 0.085(2) Uani 0.5 1 d . . P A -1
H37A H 0.712034 0.847357 0.239088 0.102 Uiso 0.5 1 calc R U P A -1
H37B H 0.721163 0.930451 0.199504 0.102 Uiso 0.5 1 calc R U P A -1
H37C H 0.665803 0.869408 0.101499 0.102 Uiso 0.5 1 calc R U P A -1
C38 C 0.9990(7) 0.8823(5) 0.3069(7) 0.087(2) Uani 0.5 1 d . . P A -1
H38A H 0.982276 0.851619 0.369476 0.105 Uiso 0.5 1 calc R U P A -1
H38B H 1.081846 0.872374 0.300738 0.105 Uiso 0.5 1 calc R U P A -1
H38C H 0.992272 0.933916 0.326590 0.105 Uiso 0.5 1 calc R U P A -1
C39 C 0.9186(16) 0.9201(5) 0.0426(9) 0.155(6) Uani 0.5 1 d . . P A -1
H39A H 1.000939 0.909250 0.035970 0.185 Uiso 0.5 1 calc R U P A -1
H39B H 0.858702 0.910589 -0.033862 0.185 Uiso 0.5 1 calc R U P A -1
H39C H 0.914062 0.971632 0.064142 0.185 Uiso 0.5 1 calc R U P A -1


_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 C4 1.709(3) . ?
Si1 C5 1.918(5) . ?
Si1 Si2 2.3396(15) . ?
Si2 Si5 2.336(2) . ?
Si2 Si4 2.3368(18) . ?
Si2 Si3 2.338(2) . ?
Si3 C32 1.874(7) . ?
Si3 C31 1.883(7) . ?
Si3 C33 1.908(7) . ?
Si4 C34 1.842(13) . ?
Si4 C35 1.858(18) . ?
Si4 C36 1.881(9) . ?
Si5 C39 1.867(8) . ?
Si5 C37 1.883(8) . ?
Si5 C38 1.892(7) . ?
N1 C1 1.379(2) . ?
N1 C2 1.416(3) . ?
N1 C11 1.436(3) . ?
C1 C4 1.377(4) . ?
C2 C2 1.332(5) 4_575 ?
C2 C3 1.494(3) . ?
N2 C5 1.110(7) . ?
C11 C12 1.396(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.509(4) . ?
C13 C14 1.365(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.399(4) . ?
C16 C20A 1.45(2) . ?
C16 C20B 1.59(2) . ?
C17 C19 1.522(5) . ?
C17 C18 1.527(4) . ?
C20A C22A 1.53(2) . ?
C20A C21A 1.53(2) . ?
C20B C21B 1.56(3) . ?
C20B C22B 1.50(3) . ?

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
C4 Si1 C5 111.9(2) . . ?
C4 Si1 Si2 116.64(10) . . ?
C5 Si1 Si2 100.97(16) . . ?
Si5 Si2 Si4 112.72(9) . . ?
Si5 Si2 Si3 108.89(8) . . ?
Si4 Si2 Si3 109.40(8) . . ?
Si5 Si2 Si1 111.07(8) . . ?
Si4 Si2 Si1 107.60(7) . . ?
Si3 Si2 Si1 106.99(8) . . ?
C32 Si3 C31 108.9(4) . . ?
C32 Si3 C33 107.0(4) . . ?
C31 Si3 C33 110.6(3) . . ?
C32 Si3 Si2 110.9(3) . . ?
C31 Si3 Si2 110.7(2) . . ?
C33 Si3 Si2 108.7(2) . . ?
C34 Si4 C35 109.9(9) . . ?
C34 Si4 C36 106.8(11) . . ?
C35 Si4 C36 109.4(13) . . ?
C34 Si4 Si2 111.7(4) . . ?
C35 Si4 Si2 111.2(5) . . ?
C36 Si4 Si2 107.7(3) . . ?
C39 Si5 C37 111.6(6) . . ?
C39 Si5 C38 108.5(5) . . ?
C37 Si5 C38 107.8(4) . . ?
C39 Si5 Si2 111.5(4) . . ?
C37 Si5 Si2 109.2(2) . . ?
C38 Si5 Si2 108.1(3) . . ?
C1 N1 C2 110.06(19) . . ?
C1 N1 C11 124.59(18) . . ?
C2 N1 C11 125.07(18) . . ?
C4 C1 N1 127.60(12) . 4_575 ?
C4 C1 N1 127.60(12) . . ?
N1 C1 N1 104.8(2) 4_575 . ?
C2 C2 N1 107.51(13) 4_575 . ?
C2 C2 C3 130.99(16) 4_575 . ?
N1 C2 C3 121.5(2) . . ?
C1 C4 Si1 143.57(8) . . ?
N2 C5 Si1 175.0(6) . . ?
C12 C11 C16 122.2(2) . . ?
C12 C11 N1 119.3(2) . . ?
C16 C11 N1 118.5(2) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C17 120.0(3) . . ?
C11 C12 C17 122.6(3) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 120.5(3) . . ?
C14 C15 C16 121.3(3) . . ?
C15 C16 C11 117.1(3) . . ?
C15 C16 C20A 116.8(9) . . ?
C11 C16 C20A 126.1(9) . . ?
C15 C16 C20B 124.8(10) . . ?
C11 C16 C20B 118.0(10) . . ?
C12 C17 C19 110.4(3) . . ?
C12 C17 C18 112.3(3) . . ?
C19 C17 C18 110.7(3) . . ?
C22A C20A C16 119.8(17) . . ?
C22A C20A C21A 106.7(12) . . ?
C16 C20A C21A 112.0(13) . . ?
C21B C20B C16 107.6(15) . . ?
C21B C20B C22B 111.1(14) . . ?
C16 C20B C22B 106.3(19) . . ?

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
C4 Si1 Si2 Si5 45.23(14) . . . . ?
C5 Si1 Si2 Si5 -76.31(19) . . . . ?
C4 Si1 Si2 Si4 -78.58(14) . . . . ?
C5 Si1 Si2 Si4 159.88(19) . . . . ?
C4 Si1 Si2 Si3 163.95(13) . . . . ?
C5 Si1 Si2 Si3 42.4(2) . . . . ?
Si5 Si2 Si3 C32 -84.5(4) . . . . ?
Si4 Si2 Si3 C32 39.1(4) . . . . ?
Si1 Si2 Si3 C32 155.3(4) . . . . ?
Si5 Si2 Si3 C31 36.5(3) . . . . ?
Si4 Si2 Si3 C31 160.1(2) . . . . ?
Si1 Si2 Si3 C31 -83.6(3) . . . . ?
Si5 Si2 Si3 C33 158.1(3) . . . . ?
Si4 Si2 Si3 C33 -78.3(3) . . . . ?
Si1 Si2 Si3 C33 38.0(3) . . . . ?
Si5 Si2 Si4 C34 57.0(11) . . . . ?
Si3 Si2 Si4 C34 -64.3(11) . . . . ?
Si1 Si2 Si4 C34 179.8(10) . . . . ?
Si5 Si2 Si4 C35 -66.2(12) . . . . ?
Si3 Si2 Si4 C35 172.5(12) . . . . ?
Si1 Si2 Si4 C35 56.6(12) . . . . ?
Si5 Si2 Si4 C36 173.9(3) . . . . ?
Si3 Si2 Si4 C36 52.6(3) . . . . ?
Si1 Si2 Si4 C36 -63.3(3) . . . . ?
Si4 Si2 Si5 C39 41.6(6) . . . . ?
Si3 Si2 Si5 C39 163.1(6) . . . . ?
Si1 Si2 Si5 C39 -79.3(6) . . . . ?
Si4 Si2 Si5 C37 165.3(3) . . . . ?
Si3 Si2 Si5 C37 -73.1(3) . . . . ?
Si1 Si2 Si5 C37 44.5(3) . . . . ?
Si4 Si2 Si5 C38 -77.6(3) . . . . ?
Si3 Si2 Si5 C38 44.0(3) . . . . ?
Si1 Si2 Si5 C38 161.6(3) . . . . ?
C2 N1 C1 C4 176.7(3) . . . . ?
C11 N1 C1 C4 -9.0(4) . . . . ?
C2 N1 C1 N1 -2.2(3) . . . 4_575 ?
C11 N1 C1 N1 172.03(15) . . . 4_575 ?
C1 N1 C2 C2 1.4(2) . . . 4_575 ?
C11 N1 C2 C2 -172.80(18) . . . 4_575 ?
C1 N1 C2 C3 -177.6(3) . . . . ?
C11 N1 C2 C3 8.1(4) . . . . ?
N1 C1 C4 Si1 -11.5(6) 4_575 . . . ?
N1 C1 C4 Si1 169.8(3) . . . . ?
C5 Si1 C4 C1 -87.2(4) . . . . ?
Si2 Si1 C4 C1 157.3(4) . . . . ?
C1 N1 C11 C12 104.1(3) . . . . ?
C2 N1 C11 C12 -82.5(3) . . . . ?
C1 N1 C11 C16 -76.0(3) . . . . ?
C2 N1 C11 C16 97.4(3) . . . . ?
C16 C11 C12 C13 1.4(4) . . . . ?
N1 C11 C12 C13 -178.8(2) . . . . ?
C16 C11 C12 C17 -179.0(2) . . . . ?
N1 C11 C12 C17 0.9(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C17 C12 C13 C14 179.9(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C14 C15 C16 C20A -180.0(9) . . . . ?
C14 C15 C16 C20B -175.8(11) . . . . ?
C12 C11 C16 C15 -1.5(4) . . . . ?
N1 C11 C16 C15 178.7(2) . . . . ?
C12 C11 C16 C20A 179.3(10) . . . . ?
N1 C11 C16 C20A -0.6(10) . . . . ?
C12 C11 C16 C20B 175.3(10) . . . . ?
N1 C11 C16 C20B -4.6(11) . . . . ?
C13 C12 C17 C19 74.1(4) . . . . ?
C11 C12 C17 C19 -105.6(4) . . . . ?
C13 C12 C17 C18 -50.0(4) . . . . ?
C11 C12 C17 C18 130.3(3) . . . . ?
C15 C16 C20A C22A -19.1(17) . . . . ?
C11 C16 C20A C22A 160.1(9) . . . . ?
C15 C16 C20A C21A 106.9(14) . . . . ?
C11 C16 C20A C21A -73.8(15) . . . . ?
C15 C16 C20B C21B 65(2) . . . . ?
C11 C16 C20B C21B -111.5(16) . . . . ?
C15 C16 C20B C22B -54.1(17) . . . . ?
C11 C16 C20B C22B 129.4(12) . . . . ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_riv1848
_database_code_depnum_ccdc_archive 'CCDC 1901007'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H64 N2 P4 Si5'
_chemical_formula_weight         825.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   10.1314(4)
_cell_length_b                   13.5879(6)
_cell_length_c                   18.6001(7)
_cell_angle_alpha                78.391(3)
_cell_angle_beta                 85.188(2)
_cell_angle_gamma                77.406(3)
_cell_volume                     2445.70(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      73.40

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    2.802
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            17281
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         74.272
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             9501
_reflns_number_gt                7735
_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    'SHELXT (version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1025P)²+1.8244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9501
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.23745(7) 0.56398(6) 0.66818(4) 0.03340(18) Uani 1 1 d . . . . .
P2 P 0.22284(9) 0.43391(7) 0.54004(4) 0.0401(2) Uani 1 1 d . . . . .
P3 P 0.02467(8) 0.44213(7) 0.60587(4) 0.0379(2) Uani 1 1 d . . . . .
P4 P 0.11051(9) 0.58089(6) 0.57034(4) 0.0380(2) Uani 1 1 d . . . . .
Si1 Si 0.22350(7) 0.40334(6) 0.66275(4) 0.02818(18) Uani 1 1 d . . . . .
Si2 Si 0.08741(8) 0.62821(6) 0.75387(4) 0.03136(19) Uani 1 1 d . . . . .
Si3 Si -0.12573(8) 0.58245(7) 0.77681(5) 0.0382(2) Uani 1 1 d . . . . .
Si4 Si 0.20780(9) 0.58711(7) 0.86266(5) 0.0391(2) Uani 1 1 d . . . . .
Si5 Si 0.05693(10) 0.80631(7) 0.71087(5) 0.0428(2) Uani 1 1 d . . . . .
N1 N 0.4337(2) 0.1489(2) 0.68106(12) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.3863(2) 0.1227(2) 0.79887(12) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.4970(3) 0.0466(2) 0.71069(15) 0.0338(6) Uani 1 1 d . . . . .
C2 C 0.4672(3) 0.0311(3) 0.78321(15) 0.0360(7) Uani 1 1 d . . . . .
C3 C 0.3629(3) 0.1963(2) 0.73510(14) 0.0285(6) Uani 1 1 d . . . . .
C4 C 0.2858(3) 0.2941(2) 0.73178(14) 0.0316(6) Uani 1 1 d . . . . .
H4 H 0.257996 0.307324 0.779585 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5786(4) -0.0230(3) 0.66395(17) 0.0488(9) Uani 1 1 d . . . . .
H5A H 0.617871 -0.088545 0.694922 0.073 Uiso 1 1 calc R U . . .
H5B H 0.651361 0.008570 0.637615 0.073 Uiso 1 1 calc R U . . .
H5C H 0.520449 -0.035060 0.628456 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5026(4) -0.0614(3) 0.84176(17) 0.0504(9) Uani 1 1 d . . . . .
H6A H 0.552620 -0.119051 0.819732 0.076 Uiso 1 1 calc R U . . .
H6B H 0.419497 -0.078890 0.866940 0.076 Uiso 1 1 calc R U . . .
H6C H 0.558871 -0.047113 0.877203 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3338(3) 0.1407(2) 0.87011(13) 0.0295(6) Uani 1 1 d . . . . .
C12 C 0.4154(3) 0.1726(2) 0.91452(15) 0.0321(6) Uani 1 1 d . . . . .
C13 C 0.3590(3) 0.1942(2) 0.98206(15) 0.0356(6) Uani 1 1 d . . . . .
H13 H 0.411602 0.215772 1.013566 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2285(3) 0.1849(2) 1.00376(15) 0.0372(7) Uani 1 1 d . . . . .
H14 H 0.191020 0.202146 1.049279 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1515(3) 0.1508(3) 0.95994(16) 0.0359(6) Uani 1 1 d . . . . .
H15 H 0.061995 0.143824 0.976052 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2032(3) 0.1265(2) 0.89232(14) 0.0299(6) Uani 1 1 d . . . . .
C17 C 0.1213(3) 0.0825(3) 0.84662(17) 0.0380(7) Uani 1 1 d . . . . .
C18 C 0.0026(4) 0.1624(3) 0.8121(2) 0.0571(10) Uani 1 1 d . . . . .
H18A H 0.036628 0.217421 0.778266 0.086 Uiso 1 1 calc R U . . .
H18B H -0.055785 0.191163 0.850732 0.086 Uiso 1 1 calc R U . . .
H18C H -0.049492 0.130016 0.785015 0.086 Uiso 1 1 calc R U . . .
C19 C 0.0715(5) -0.0093(3) 0.8935(2) 0.0583(10) Uani 1 1 d . . . . .
H19A H 0.148423 -0.058967 0.916745 0.087 Uiso 1 1 calc R U . . .
H19B H 0.028016 -0.041974 0.862205 0.087 Uiso 1 1 calc R U . . .
H19C H 0.005986 0.014097 0.931438 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5591(3) 0.1840(3) 0.88962(18) 0.0446(8) Uani 1 1 d . . . . .
C21 C 0.5652(4) 0.2964(4) 0.8639(3) 0.0712(13) Uani 1 1 d . . . . .
H21A H 0.503809 0.326562 0.823523 0.107 Uiso 1 1 calc R U . . .
H21B H 0.657835 0.302072 0.846736 0.107 Uiso 1 1 calc R U . . .
H21C H 0.537715 0.333191 0.904698 0.107 Uiso 1 1 calc R U . . .
C22 C 0.6579(4) 0.1325(4) 0.9511(3) 0.0701(13) Uani 1 1 d . . . . .
H22A H 0.751113 0.130324 0.931453 0.105 Uiso 1 1 calc R U . . .
H22B H 0.645005 0.062413 0.970171 0.105 Uiso 1 1 calc R U . . .
H22C H 0.640566 0.171902 0.990832 0.105 Uiso 1 1 calc R U . . .
C31 C 0.4499(3) 0.1949(2) 0.60524(14) 0.0303(6) Uani 1 1 d . . . . .
C32 C 0.5445(3) 0.2576(3) 0.58550(15) 0.0377(7) Uani 1 1 d . . . . .
C33 C 0.5628(3) 0.2973(3) 0.51074(17) 0.0435(8) Uani 1 1 d . . . . .
H33 H 0.625857 0.340689 0.495449 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4902(3) 0.2741(3) 0.45873(15) 0.0432(8) Uani 1 1 d . . . . .
H34 H 0.503961 0.301686 0.408177 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3983(3) 0.2114(3) 0.47982(15) 0.0391(7) Uani 1 1 d . . . . .
H35 H 0.349195 0.196393 0.443462 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3758(3) 0.1695(2) 0.55360(15) 0.0317(6) Uani 1 1 d . . . . .
C37 C 0.2748(3) 0.1001(3) 0.57737(15) 0.0346(6) Uani 1 1 d . . . . .
C38 C 0.1319(3) 0.1632(3) 0.5866(2) 0.0491(8) Uani 1 1 d . . . . .
H38A H 0.129595 0.202607 0.625581 0.074 Uiso 1 1 calc R U . . .
H38B H 0.068087 0.117003 0.599833 0.074 Uiso 1 1 calc R U . . .
H38C H 0.106417 0.210378 0.540396 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2764(4) 0.0261(3) 0.5252(2) 0.0481(8) Uani 1 1 d . . . . .
H39A H 0.369561 -0.010130 0.517021 0.072 Uiso 1 1 calc R U . . .
H39B H 0.239877 0.064720 0.478280 0.072 Uiso 1 1 calc R U . . .
H39C H 0.220659 -0.023831 0.547005 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6287(3) 0.2805(3) 0.64173(18) 0.0493(9) Uani 1 1 d . . . . .
C41 C 0.6222(4) 0.3950(4) 0.6352(3) 0.0642(11) Uani 1 1 d . . . . .
H41A H 0.527434 0.430766 0.638632 0.096 Uiso 1 1 calc R U . . .
H41B H 0.663381 0.421763 0.587784 0.096 Uiso 1 1 calc R U . . .
H41C H 0.671465 0.406047 0.675032 0.096 Uiso 1 1 calc R U . . .
C42 C 0.7767(4) 0.2245(5) 0.6333(3) 0.0757(14) Uani 1 1 d . . . . .
H42A H 0.780386 0.150891 0.637271 0.113 Uiso 1 1 calc R U . . .
H42B H 0.829137 0.234933 0.671983 0.113 Uiso 1 1 calc R U . . .
H42C H 0.814782 0.251852 0.585097 0.113 Uiso 1 1 calc R U . . .
C51 C -0.1117(4) 0.4403(4) 0.8010(2) 0.0588(10) Uani 1 1 d . . . . .
H51A H -0.202203 0.425133 0.812368 0.088 Uiso 1 1 calc R U . . .
H51B H -0.056086 0.412386 0.844004 0.088 Uiso 1 1 calc R U . . .
H51C H -0.069473 0.408978 0.759462 0.088 Uiso 1 1 calc R U . . .
C52 C -0.2386(4) 0.6386(4) 0.6977(2) 0.0553(10) Uani 1 1 d . . . . .
H52A H -0.326392 0.618681 0.709433 0.083 Uiso 1 1 calc R U . . .
H52B H -0.196769 0.612942 0.653807 0.083 Uiso 1 1 calc R U . . .
H52C H -0.251807 0.713638 0.688481 0.083 Uiso 1 1 calc R U . . .
C53 C -0.2103(4) 0.6367(4) 0.8587(2) 0.0603(11) Uani 1 1 d . . . . .
H53A H -0.295039 0.612636 0.872367 0.091 Uiso 1 1 calc R U . . .
H53B H -0.229905 0.711876 0.846145 0.091 Uiso 1 1 calc R U . . .
H53C H -0.150094 0.613825 0.899994 0.091 Uiso 1 1 calc R U . . .
C54 C 0.1946(5) 0.4562(3) 0.9139(2) 0.0574(10) Uani 1 1 d . . . . .
H54A H 0.247650 0.439439 0.958042 0.086 Uiso 1 1 calc R U . . .
H54B H 0.229727 0.405695 0.882408 0.086 Uiso 1 1 calc R U . . .
H54C H 0.099602 0.454772 0.928079 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3913(4) 0.5899(4) 0.8396(3) 0.0666(12) Uani 1 1 d . . . . .
H55A H 0.441465 0.570660 0.884838 0.100 Uiso 1 1 calc R U . . .
H55B H 0.399654 0.659317 0.814925 0.100 Uiso 1 1 calc R U . . .
H55C H 0.428430 0.541340 0.806972 0.100 Uiso 1 1 calc R U . . .
C56 C 0.1395(5) 0.6794(4) 0.9262(2) 0.0628(11) Uani 1 1 d . . . . .
H56A H 0.198567 0.665171 0.967770 0.094 Uiso 1 1 calc R U . . .
H56B H 0.048114 0.671364 0.944349 0.094 Uiso 1 1 calc R U . . .
H56C H 0.136243 0.749861 0.899595 0.094 Uiso 1 1 calc R U . . .
C57 C 0.0193(6) 0.8393(3) 0.6107(2) 0.0700(13) Uani 1 1 d . . . . .
H57A H -0.005474 0.914109 0.595450 0.105 Uiso 1 1 calc R U . . .
H57B H -0.055955 0.808735 0.602541 0.105 Uiso 1 1 calc R U . . .
H57C H 0.099663 0.812421 0.581872 0.105 Uiso 1 1 calc R U . . .
C58 C 0.2124(4) 0.8532(3) 0.7229(2) 0.0582(10) Uani 1 1 d . . . . .
H58A H 0.196525 0.927766 0.706213 0.087 Uiso 1 1 calc R U . . .
H58B H 0.288262 0.820108 0.693982 0.087 Uiso 1 1 calc R U . . .
H58C H 0.233871 0.836228 0.774959 0.087 Uiso 1 1 calc R U . . .
C59 C -0.0915(4) 0.8759(3) 0.7620(3) 0.0622(11) Uani 1 1 d . . . . .
H59A H -0.103055 0.950076 0.743977 0.093 Uiso 1 1 calc R U . . .
H59B H -0.074734 0.860426 0.814662 0.093 Uiso 1 1 calc R U . . .
H59C H -0.173786 0.853454 0.754056 0.093 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
P1 Si1 2.2407(11) . ?
P1 P4 2.2615(10) . ?
P1 Si2 2.2775(11) . ?
P2 P4 2.2262(12) . ?
P2 Si1 2.2364(10) . ?
P2 P3 2.2555(12) . ?
P3 P4 2.2057(13) . ?
P3 Si1 2.2639(10) . ?
Si1 C4 1.792(3) . ?
Si2 Si5 2.3512(12) . ?
Si2 Si3 2.3570(11) . ?
Si2 Si4 2.3572(10) . ?
Si3 C51 1.869(5) . ?
Si3 C52 1.872(4) . ?
Si3 C53 1.885(4) . ?
Si4 C54 1.868(4) . ?
Si4 C56 1.879(4) . ?
Si4 C55 1.879(4) . ?
Si5 C58 1.868(4) . ?
Si5 C57 1.878(4) . ?
Si5 C59 1.888(5) . ?
N1 C3 1.370(3) . ?
N1 C1 1.417(4) . ?
N1 C31 1.435(3) . ?
N2 C3 1.389(3) . ?
N2 C2 1.403(4) . ?
N2 C11 1.433(3) . ?
C1 C2 1.342(4) . ?
C1 C5 1.485(4) . ?
C2 C6 1.487(4) . ?
C3 C4 1.380(4) . ?
C11 C16 1.394(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.395(4) . ?
C12 C20 1.521(4) . ?
C13 C14 1.375(5) . ?
C14 C15 1.380(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.519(4) . ?
C17 C18 1.522(5) . ?
C17 C19 1.528(5) . ?
C20 C21 1.519(6) . ?
C20 C22 1.537(5) . ?
C31 C32 1.397(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.399(4) . ?
C32 C40 1.521(4) . ?
C33 C34 1.385(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.396(4) . ?
C36 C37 1.520(4) . ?
C37 C39 1.528(4) . ?
C37 C38 1.529(4) . ?
C40 C41 1.523(7) . ?
C40 C42 1.537(6) . ?

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
Si1 P1 P4 75.18(4) . . ?
Si1 P1 Si2 111.60(4) . . ?
P4 P1 Si2 104.06(4) . . ?
P4 P2 Si1 75.96(4) . . ?
P4 P2 P3 58.96(4) . . ?
Si1 P2 P3 60.53(3) . . ?
P4 P3 P2 59.86(4) . . ?
P4 P3 Si1 75.81(4) . . ?
P2 P3 Si1 59.32(3) . . ?
P3 P4 P2 61.18(4) . . ?
P3 P4 P1 98.65(4) . . ?
P2 P4 P1 93.56(4) . . ?
C4 Si1 P2 134.82(10) . . ?
C4 Si1 P1 123.42(11) . . ?
P2 Si1 P1 93.85(4) . . ?
C4 Si1 P3 128.22(11) . . ?
P2 Si1 P3 60.15(4) . . ?
P1 Si1 P3 97.56(4) . . ?
P1 Si2 Si5 102.32(5) . . ?
P1 Si2 Si3 120.79(4) . . ?
Si5 Si2 Si3 109.34(5) . . ?
P1 Si2 Si4 104.92(4) . . ?
Si5 Si2 Si4 108.12(4) . . ?
Si3 Si2 Si4 110.54(5) . . ?
C51 Si3 C52 110.3(2) . . ?
C51 Si3 C53 106.7(2) . . ?
C52 Si3 C53 107.3(2) . . ?
C51 Si3 Si2 112.38(14) . . ?
C52 Si3 Si2 111.80(14) . . ?
C53 Si3 Si2 108.07(14) . . ?
C54 Si4 C56 107.1(2) . . ?
C54 Si4 C55 108.8(2) . . ?
C56 Si4 C55 108.7(2) . . ?
C54 Si4 Si2 110.54(13) . . ?
C56 Si4 Si2 111.82(13) . . ?
C55 Si4 Si2 109.75(14) . . ?
C58 Si5 C57 108.3(2) . . ?
C58 Si5 C59 109.4(2) . . ?
C57 Si5 C59 107.5(2) . . ?
C58 Si5 Si2 110.79(14) . . ?
C57 Si5 Si2 110.65(14) . . ?
C59 Si5 Si2 110.07(16) . . ?
C3 N1 C1 110.6(2) . . ?
C3 N1 C31 126.4(2) . . ?
C1 N1 C31 123.0(2) . . ?
C3 N2 C2 110.7(2) . . ?
C3 N2 C11 123.4(2) . . ?
C2 N2 C11 125.9(2) . . ?
C2 C1 N1 107.2(3) . . ?
C2 C1 C5 130.8(3) . . ?
N1 C1 C5 121.9(2) . . ?
C1 C2 N2 107.3(3) . . ?
C1 C2 C6 131.3(3) . . ?
N2 C2 C6 121.4(3) . . ?
N1 C3 C4 130.8(2) . . ?
N1 C3 N2 104.2(2) . . ?
C4 C3 N2 124.9(2) . . ?
C3 C4 Si1 137.9(2) . . ?
C16 C11 C12 122.6(2) . . ?
C16 C11 N2 118.7(3) . . ?
C12 C11 N2 118.7(3) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 C20 121.4(3) . . ?
C11 C12 C20 121.3(3) . . ?
C14 C13 C12 121.1(3) . . ?
C13 C14 C15 120.5(3) . . ?
C14 C15 C16 121.0(3) . . ?
C11 C16 C15 117.4(3) . . ?
C11 C16 C17 121.9(3) . . ?
C15 C16 C17 120.7(3) . . ?
C16 C17 C18 112.3(3) . . ?
C16 C17 C19 110.2(3) . . ?
C18 C17 C19 110.3(3) . . ?
C21 C20 C12 110.7(3) . . ?
C21 C20 C22 111.3(4) . . ?
C12 C20 C22 110.8(3) . . ?
C32 C31 C36 122.9(3) . . ?
C32 C31 N1 118.7(2) . . ?
C36 C31 N1 118.3(3) . . ?
C31 C32 C33 117.4(3) . . ?
C31 C32 C40 122.3(3) . . ?
C33 C32 C40 120.2(3) . . ?
C34 C33 C32 120.9(3) . . ?
C35 C34 C33 120.4(3) . . ?
C34 C35 C36 121.3(3) . . ?
C35 C36 C31 117.2(3) . . ?
C35 C36 C37 121.6(3) . . ?
C31 C36 C37 121.2(2) . . ?
C36 C37 C39 112.9(3) . . ?
C36 C37 C38 111.0(3) . . ?
C39 C37 C38 110.4(3) . . ?
C32 C40 C41 112.6(3) . . ?
C32 C40 C42 109.7(3) . . ?
C41 C40 C42 109.7(3) . . ?

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
C3 N1 C1 C2 -0.9(4) . . . . ?
C31 N1 C1 C2 176.2(3) . . . . ?
C3 N1 C1 C5 179.0(3) . . . . ?
C31 N1 C1 C5 -3.9(5) . . . . ?
N1 C1 C2 N2 -0.1(4) . . . . ?
C5 C1 C2 N2 -180.0(3) . . . . ?
N1 C1 C2 C6 178.4(4) . . . . ?
C5 C1 C2 C6 -1.5(7) . . . . ?
C3 N2 C2 C1 1.1(4) . . . . ?
C11 N2 C2 C1 -178.7(3) . . . . ?
C3 N2 C2 C6 -177.6(3) . . . . ?
C11 N2 C2 C6 2.7(5) . . . . ?
C1 N1 C3 C4 -179.4(3) . . . . ?
C31 N1 C3 C4 3.6(5) . . . . ?
C1 N1 C3 N2 1.5(3) . . . . ?
C31 N1 C3 N2 -175.5(3) . . . . ?
C2 N2 C3 N1 -1.6(3) . . . . ?
C11 N2 C3 N1 178.2(3) . . . . ?
C2 N2 C3 C4 179.3(3) . . . . ?
C11 N2 C3 C4 -1.0(5) . . . . ?
N1 C3 C4 Si1 7.0(6) . . . . ?
N2 C3 C4 Si1 -174.1(3) . . . . ?
P2 Si1 C4 C3 7.1(4) . . . . ?
P1 Si1 C4 C3 -133.2(3) . . . . ?
P3 Si1 C4 C3 90.7(4) . . . . ?
C3 N2 C11 C16 85.3(4) . . . . ?
C2 N2 C11 C16 -94.9(4) . . . . ?
C3 N2 C11 C12 -94.2(3) . . . . ?
C2 N2 C11 C12 85.5(4) . . . . ?
C16 C11 C12 C13 -2.6(4) . . . . ?
N2 C11 C12 C13 177.0(3) . . . . ?
C16 C11 C12 C20 178.0(3) . . . . ?
N2 C11 C12 C20 -2.5(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C20 C12 C13 C14 179.2(3) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C12 C11 C16 C15 3.5(4) . . . . ?
N2 C11 C16 C15 -176.0(3) . . . . ?
C12 C11 C16 C17 -174.2(3) . . . . ?
N2 C11 C16 C17 6.2(4) . . . . ?
C14 C15 C16 C11 -1.7(5) . . . . ?
C14 C15 C16 C17 176.1(3) . . . . ?
C11 C16 C17 C18 -110.1(3) . . . . ?
C15 C16 C17 C18 72.2(4) . . . . ?
C11 C16 C17 C19 126.5(3) . . . . ?
C15 C16 C17 C19 -51.2(4) . . . . ?
C13 C12 C20 C21 -76.2(4) . . . . ?
C11 C12 C20 C21 103.2(4) . . . . ?
C13 C12 C20 C22 47.8(5) . . . . ?
C11 C12 C20 C22 -132.8(4) . . . . ?
C3 N1 C31 C32 78.6(4) . . . . ?
C1 N1 C31 C32 -98.1(4) . . . . ?
C3 N1 C31 C36 -105.3(3) . . . . ?
C1 N1 C31 C36 78.1(3) . . . . ?
C36 C31 C32 C33 1.0(5) . . . . ?
N1 C31 C32 C33 176.9(3) . . . . ?
C36 C31 C32 C40 -177.1(3) . . . . ?
N1 C31 C32 C40 -1.2(5) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C40 C32 C33 C34 177.7(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C34 C35 C36 C37 -179.9(3) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
N1 C31 C36 C35 -177.0(3) . . . . ?
C32 C31 C36 C37 179.4(3) . . . . ?
N1 C31 C36 C37 3.5(4) . . . . ?
C35 C36 C37 C39 39.3(4) . . . . ?
C31 C36 C37 C39 -141.2(3) . . . . ?
C35 C36 C37 C38 -85.3(4) . . . . ?
C31 C36 C37 C38 94.2(3) . . . . ?
C31 C32 C40 C41 -128.8(3) . . . . ?
C33 C32 C40 C41 53.1(4) . . . . ?
C31 C32 C40 C42 108.7(4) . . . . ?
C33 C32 C40 C42 -69.4(5) . . . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_riv18a3
_database_code_depnum_ccdc_archive 'CCDC 1901005'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H71 F3 N2 O3 S Si5'
_chemical_formula_sum            'C41 H71 F3 N2 O3 S Si5'
_chemical_formula_weight         869.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.6562(5)
_cell_length_b                   13.3097(3)
_cell_length_c                   19.8440(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.6576(9)
_cell_angle_gamma                90
_cell_volume                     5137.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9640
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      73.86

_exptl_crystal_description       fragments
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    2.048
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.626
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_T_max  0.7327
_exptl_absorpt_process_details   'SADABS (vesion 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            240012
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         74.194
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10457
_reflns_number_gt                9712
_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    'SHELXT(version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0489P)²+1.8701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10457
_refine_ls_number_parameters     546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.010
_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
S1 S 0.17219(2) 0.84976(3) 0.28204(2) 0.04195(9) Uani 1 1 d . . . . .
Si1 Si 0.27245(2) 0.69064(2) 0.26379(2) 0.02575(8) Uani 1 1 d . . . . .
Si2 Si 0.37793(2) 0.74319(2) 0.34784(2) 0.02661(8) Uani 1 1 d . . . . .
Si3 Si 0.46288(2) 0.64873(3) 0.32072(2) 0.03274(9) Uani 1 1 d . . . . .
Si4 Si 0.39252(2) 0.71702(3) 0.46963(2) 0.03787(9) Uani 1 1 d . . . . .
Si5 Si 0.40437(2) 0.91225(3) 0.33297(2) 0.04006(10) Uani 1 1 d . . . . .
F1 F 0.12766(7) 0.96110(9) 0.16623(7) 0.0826(4) Uani 1 1 d . . . . .
F2 F 0.21778(7) 1.01841(9) 0.24588(9) 0.0886(4) Uani 1 1 d . . . . .
F3 F 0.12106(9) 1.02841(11) 0.26156(10) 0.1059(5) Uani 1 1 d . . . . .
O1 O 0.21454(5) 0.79860(7) 0.24399(5) 0.0388(2) Uani 1 1 d . . . . .
O2 O 0.21052(7) 0.87145(11) 0.35445(7) 0.0596(3) Uani 1 1 d . . . . .
O3 O 0.10550(6) 0.80694(11) 0.26435(7) 0.0581(3) Uani 1 1 d . . . . .
N1 N 0.15160(6) 0.47882(8) 0.20512(6) 0.0323(2) Uani 1 1 d . . . . .
N2 N 0.16290(5) 0.45396(8) 0.31662(6) 0.0299(2) Uani 1 1 d . . . . .
C1 C 0.18711(6) 0.51253(9) 0.27289(6) 0.0272(2) Uani 1 1 d . . . . .
C2 C 0.10637(7) 0.40010(11) 0.20736(8) 0.0403(3) Uani 1 1 d . . . . .
C3 C 0.11357(7) 0.38494(11) 0.27616(8) 0.0380(3) Uani 1 1 d . . . . .
C4 C 0.23700(6) 0.58719(9) 0.29764(6) 0.0276(2) Uani 1 1 d . . . . .
H4 H 0.258921 0.581359 0.347918 0.033 Uiso 1 1 calc R U . . .
C5 C 0.06237(10) 0.34612(14) 0.14176(9) 0.0583(5) Uani 1 1 d . . . . .
H5A H 0.051179 0.279034 0.154988 0.087 Uiso 1 1 calc R U . . .
H5B H 0.087285 0.339907 0.107764 0.087 Uiso 1 1 calc R U . . .
H5C H 0.019846 0.384075 0.119586 0.087 Uiso 1 1 calc R U . . .
C6 C 0.07925(9) 0.31103(14) 0.30948(10) 0.0533(4) Uani 1 1 d . . . . .
H6A H 0.037381 0.285837 0.273167 0.080 Uiso 1 1 calc R U . . .
H6B H 0.067282 0.343825 0.347917 0.080 Uiso 1 1 calc R U . . .
H6C H 0.110539 0.254834 0.329255 0.080 Uiso 1 1 calc R U . . .
C11 C 0.16047(7) 0.50672(10) 0.13900(7) 0.0325(3) Uani 1 1 d . . . . .
C12 C 0.21016(7) 0.45584(11) 0.11812(8) 0.0398(3) Uani 1 1 d . . . . .
C13 C 0.21100(9) 0.47534(13) 0.04917(9) 0.0480(4) Uani 1 1 d . . . . .
H13 H 0.244254 0.443074 0.033238 0.058 Uiso 1 1 calc R U . . .
C14 C 0.16461(9) 0.54033(14) 0.00395(8) 0.0485(4) Uani 1 1 d . . . . .
H14 H 0.165136 0.550469 -0.043250 0.058 Uiso 1 1 calc R U . . .
C15 C 0.11729(8) 0.59092(12) 0.02660(7) 0.0418(3) Uani 1 1 d . . . . .
H15 H 0.086021 0.636146 -0.005135 0.050 Uiso 1 1 calc R U . . .
C16 C 0.11458(7) 0.57680(11) 0.09532(7) 0.0339(3) Uani 1 1 d . . . . .
C17 C 0.26202(9) 0.38484(13) 0.16848(9) 0.0508(4) Uani 1 1 d . . . . .
H17 H 0.272357 0.411353 0.218154 0.061 Uiso 1 1 calc R U . . .
C18 C 0.33015(10) 0.38123(18) 0.15336(12) 0.0670(5) Uani 1 1 d . . . . .
H18A H 0.346344 0.449833 0.150705 0.101 Uiso 1 1 calc R U . . .
H18B H 0.323082 0.346813 0.107784 0.101 Uiso 1 1 calc R U . . .
H18C H 0.364505 0.344729 0.191953 0.101 Uiso 1 1 calc R U . . .
C19 C 0.23445(13) 0.27805(16) 0.16734(14) 0.0751(6) Uani 1 1 d . . . . .
H19A H 0.195109 0.278803 0.184403 0.113 Uiso 1 1 calc R U . . .
H19B H 0.270675 0.234959 0.198538 0.113 Uiso 1 1 calc R U . . .
H19C H 0.219898 0.251904 0.118331 0.113 Uiso 1 1 calc R U . . .
C20 C 0.06565(7) 0.63881(12) 0.12126(8) 0.0399(3) Uani 1 1 d . . . . .
H20 H 0.085566 0.642280 0.174634 0.048 Uiso 1 1 calc R U . . .
C21 C 0.05883(10) 0.74602(13) 0.09311(10) 0.0527(4) Uani 1 1 d . . . . .
H21A H 0.104657 0.773962 0.100811 0.079 Uiso 1 1 calc R U . . .
H21B H 0.035073 0.787007 0.118569 0.079 Uiso 1 1 calc R U . . .
H21C H 0.032366 0.746151 0.041820 0.079 Uiso 1 1 calc R U . . .
C22 C -0.00551(10) 0.59205(18) 0.10229(16) 0.0783(7) Uani 1 1 d . . . . .
H22A H -0.002485 0.529518 0.129257 0.117 Uiso 1 1 calc R U . . .
H22B H -0.023437 0.577543 0.050896 0.117 Uiso 1 1 calc R U . . .
H22C H -0.036410 0.638973 0.114503 0.117 Uiso 1 1 calc R U . . .
C31 C 0.18927(6) 0.45499(10) 0.39340(7) 0.0303(3) Uani 1 1 d . . . . .
C32 C 0.23808(7) 0.38280(11) 0.42838(8) 0.0371(3) Uani 1 1 d . . . . .
C33 C 0.26259(9) 0.38442(14) 0.50292(9) 0.0524(4) Uani 1 1 d . . . . .
H33 H 0.295993 0.336560 0.528379 0.063 Uiso 1 1 calc R U . . .
C34 C 0.23903(11) 0.45444(16) 0.54013(9) 0.0598(5) Uani 1 1 d . . . . .
H34 H 0.256779 0.455078 0.590945 0.072 Uiso 1 1 calc R U . . .
C35 C 0.18992(10) 0.52364(16) 0.50432(9) 0.0567(4) Uani 1 1 d . . . . .
H35 H 0.173898 0.571075 0.530849 0.068 Uiso 1 1 calc R U . . .
C36 C 0.16336(8) 0.52518(12) 0.42978(8) 0.0428(3) Uani 1 1 d . . . . .
C37A C 0.1033(7) 0.5875(10) 0.4010(7) 0.051(2) Uani 0.355(8) 1 d . . P A 1
H37A H 0.089069 0.583739 0.347608 0.061 Uiso 0.355(8) 1 calc R U P A 1
C37B C 0.1110(4) 0.6061(5) 0.3831(3) 0.0455(11) Uani 0.645(8) 1 d . . P A 2
H37B H 0.123877 0.620090 0.339756 0.055 Uiso 0.645(8) 1 calc R U P A 2
C38A C 0.0399(3) 0.5607(6) 0.4219(7) 0.089(3) Uani 0.355(8) 1 d . . P A 1
H38A H 0.027263 0.490397 0.409643 0.133 Uiso 0.355(8) 1 calc R U P A 1
H38B H 0.001410 0.604330 0.395906 0.133 Uiso 0.355(8) 1 calc R U P A 1
H38C H 0.050852 0.570359 0.473515 0.133 Uiso 0.355(8) 1 calc R U P A 1
C38B C 0.03900(16) 0.5613(3) 0.3579(3) 0.0843(19) Uani 0.645(8) 1 d . . P A 2
H38D H 0.026580 0.541234 0.399494 0.126 Uiso 0.645(8) 1 calc R U P A 2
H38E H 0.037943 0.502264 0.327998 0.126 Uiso 0.645(8) 1 calc R U P A 2
H38F H 0.006138 0.611411 0.329993 0.126 Uiso 0.645(8) 1 calc R U P A 2
C39A C 0.1111(8) 0.7047(10) 0.4227(7) 0.052(3) Uani 0.355(8) 1 d . . P A 1
H39A H 0.118166 0.711439 0.473902 0.077 Uiso 0.355(8) 1 calc R U P A 1
H39B H 0.069271 0.740728 0.394970 0.077 Uiso 0.355(8) 1 calc R U P A 1
H39C H 0.150626 0.733113 0.412605 0.077 Uiso 0.355(8) 1 calc R U P A 1
C39B C 0.1183(5) 0.6982(7) 0.4228(5) 0.073(3) Uani 0.645(8) 1 d . . P A 2
H39D H 0.099493 0.689457 0.461637 0.110 Uiso 0.645(8) 1 calc R U P A 2
H39E H 0.093306 0.751954 0.390842 0.110 Uiso 0.645(8) 1 calc R U P A 2
H39F H 0.167097 0.715979 0.442934 0.110 Uiso 0.645(8) 1 calc R U P A 2
C40 C 0.26288(8) 0.30402(12) 0.38777(10) 0.0475(4) Uani 1 1 d . . . . .
H40 H 0.230335 0.303676 0.337368 0.057 Uiso 1 1 calc R U . . .
C41 C 0.33393(10) 0.33008(17) 0.38551(11) 0.0624(5) Uani 1 1 d . . . . .
H41A H 0.332347 0.395858 0.362817 0.094 Uiso 1 1 calc R U . . .
H41B H 0.348246 0.278930 0.357885 0.094 Uiso 1 1 calc R U . . .
H41C H 0.366907 0.332210 0.434363 0.094 Uiso 1 1 calc R U . . .
C42 C 0.26187(16) 0.19836(16) 0.41889(18) 0.0905(8) Uani 1 1 d . . . . .
H42A H 0.217168 0.186550 0.424588 0.136 Uiso 1 1 calc R U . . .
H42B H 0.298301 0.193224 0.465583 0.136 Uiso 1 1 calc R U . . .
H42C H 0.269500 0.148007 0.386310 0.136 Uiso 1 1 calc R U . . .
C51 C 0.28030(7) 0.68763(11) 0.17300(7) 0.0357(3) Uani 1 1 d . . . . .
H51A H 0.234511 0.681113 0.136843 0.054 Uiso 1 1 calc R U . . .
H51B H 0.308727 0.630208 0.169557 0.054 Uiso 1 1 calc R U . . .
H51C H 0.301802 0.749971 0.164837 0.054 Uiso 1 1 calc R U . . .
C52 C 0.15924(10) 0.97137(14) 0.23542(12) 0.0617(5) Uani 1 1 d . . . . .
C53 C 0.47373(9) 0.69256(14) 0.23503(9) 0.0498(4) Uani 1 1 d . . . . .
H53A H 0.511998 0.656295 0.227464 0.075 Uiso 1 1 calc R U . . .
H53B H 0.483454 0.764807 0.238054 0.075 Uiso 1 1 calc R U . . .
H53C H 0.431385 0.679427 0.194940 0.075 Uiso 1 1 calc R U . . .
C54 C 0.54897(7) 0.66133(12) 0.39253(9) 0.0449(3) Uani 1 1 d . . . . .
H54A H 0.583084 0.622117 0.379399 0.067 Uiso 1 1 calc R U . . .
H54B H 0.546142 0.636283 0.437892 0.067 Uiso 1 1 calc R U . . .
H54C H 0.562670 0.732184 0.397812 0.067 Uiso 1 1 calc R U . . .
C55 C 0.44118(9) 0.51148(12) 0.31318(10) 0.0496(4) Uani 1 1 d . . . . .
H55A H 0.473446 0.475371 0.295292 0.074 Uiso 1 1 calc R U . . .
H55B H 0.394240 0.502128 0.279941 0.074 Uiso 1 1 calc R U . . .
H55C H 0.444513 0.485212 0.360365 0.074 Uiso 1 1 calc R U . . .
C56 C 0.47290(9) 0.78293(17) 0.52609(9) 0.0587(5) Uani 1 1 d . . . . .
H56A H 0.482320 0.765941 0.576542 0.088 Uiso 1 1 calc R U . . .
H56B H 0.466695 0.855721 0.519660 0.088 Uiso 1 1 calc R U . . .
H56C H 0.511621 0.761501 0.511504 0.088 Uiso 1 1 calc R U . . .
C57 C 0.40328(12) 0.58004(15) 0.49216(10) 0.0653(5) Uani 1 1 d . . . . .
H57A H 0.411471 0.570931 0.543377 0.098 Uiso 1 1 calc R U . . .
H57B H 0.442500 0.553661 0.480456 0.098 Uiso 1 1 calc R U . . .
H57C H 0.361481 0.543845 0.464453 0.098 Uiso 1 1 calc R U . . .
C58 C 0.31946(11) 0.7645(2) 0.49530(11) 0.0766(7) Uani 1 1 d . . . . .
H58A H 0.328920 0.752917 0.546490 0.115 Uiso 1 1 calc R U . . .
H58B H 0.277316 0.729027 0.467690 0.115 Uiso 1 1 calc R U . . .
H58C H 0.313625 0.836679 0.485252 0.115 Uiso 1 1 calc R U . . .
C59 C 0.37134(10) 0.95014(15) 0.23627(11) 0.0620(5) Uani 1 1 d . . . . .
H59A H 0.379319 1.022126 0.232215 0.093 Uiso 1 1 calc R U . . .
H59B H 0.321955 0.936163 0.216303 0.093 Uiso 1 1 calc R U . . .
H59C H 0.395505 0.911932 0.209787 0.093 Uiso 1 1 calc R U . . .
C60 C 0.36921(10) 0.99791(14) 0.38678(13) 0.0663(5) Uani 1 1 d . . . . .
H60A H 0.377595 1.067857 0.376676 0.099 Uiso 1 1 calc R U . . .
H60B H 0.391936 0.984107 0.437829 0.099 Uiso 1 1 calc R U . . .
H60C H 0.319641 0.986690 0.374063 0.099 Uiso 1 1 calc R U . . .
C61 C 0.50004(8) 0.93207(13) 0.36613(10) 0.0511(4) Uani 1 1 d . . . . .
H61A H 0.510020 1.003885 0.364836 0.077 Uiso 1 1 calc R U . . .
H61B H 0.520430 0.895250 0.335457 0.077 Uiso 1 1 calc R U . . .
H61C H 0.519551 0.907397 0.415378 0.077 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
S1 O2 1.4175(12) . ?
S1 O3 1.4215(12) . ?
S1 O1 1.4979(10) . ?
S1 C52 1.839(2) . ?
Si1 C4 1.7929(13) . ?
Si1 O1 1.8258(10) . ?
Si1 C51 1.8628(13) . ?
Si1 Si2 2.3609(4) . ?
Si2 Si5 2.3574(5) . ?
Si2 Si4 2.3587(5) . ?
Si2 Si3 2.3631(5) . ?
Si3 C55 1.8749(16) . ?
Si3 C54 1.8751(15) . ?
Si3 C53 1.8810(16) . ?
Si4 C58 1.8585(19) . ?
Si4 C57 1.872(2) . ?
Si4 C56 1.8788(17) . ?
Si5 C60 1.8680(19) . ?
Si5 C59 1.8765(19) . ?
Si5 C61 1.8796(16) . ?
F1 C52 1.314(2) . ?
F2 C52 1.315(2) . ?
F3 C52 1.320(2) . ?
N1 C1 1.3727(16) . ?
N1 C2 1.4145(17) . ?
N1 C11 1.4336(16) . ?
N2 C1 1.3793(16) . ?
N2 C3 1.4059(17) . ?
N2 C31 1.4354(16) . ?
C1 C4 1.3964(17) . ?
C2 C3 1.338(2) . ?
C2 C5 1.497(2) . ?
C3 C6 1.4909(19) . ?
C11 C16 1.403(2) . ?
C11 C12 1.404(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.523(2) . ?
C13 C14 1.376(3) . ?
C14 C15 1.381(2) . ?
C15 C16 1.3962(19) . ?
C16 C20 1.522(2) . ?
C17 C19 1.529(3) . ?
C17 C18 1.535(3) . ?
C20 C21 1.522(2) . ?
C20 C22 1.522(2) . ?
C31 C36 1.393(2) . ?
C31 C32 1.3967(19) . ?
C32 C33 1.393(2) . ?
C32 C40 1.513(2) . ?
C33 C34 1.376(3) . ?
C34 C35 1.377(3) . ?
C35 C36 1.394(2) . ?
C36 C37A 1.441(14) . ?
C36 C37B 1.585(7) . ?
C37A C38A 1.543(12) . ?
C37A C39A 1.612(18) . ?
C37B C39B 1.437(11) . ?
C37B C38B 1.523(8) . ?
C40 C41 1.523(2) . ?
C40 C42 1.539(3) . ?

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
O2 S1 O3 119.77(8) . . ?
O2 S1 O1 112.44(7) . . ?
O3 S1 O1 112.03(7) . . ?
O2 S1 C52 105.54(9) . . ?
O3 S1 C52 105.30(9) . . ?
O1 S1 C52 99.06(8) . . ?
C4 Si1 O1 111.37(5) . . ?
C4 Si1 C51 121.69(6) . . ?
O1 Si1 C51 94.18(6) . . ?
C4 Si1 Si2 111.04(4) . . ?
O1 Si1 Si2 107.52(4) . . ?
C51 Si1 Si2 109.25(4) . . ?
Si5 Si2 Si4 108.31(2) . . ?
Si5 Si2 Si1 113.076(18) . . ?
Si4 Si2 Si1 116.719(18) . . ?
Si5 Si2 Si3 104.969(18) . . ?
Si4 Si2 Si3 107.823(19) . . ?
Si1 Si2 Si3 105.129(17) . . ?
C55 Si3 C54 106.73(8) . . ?
C55 Si3 C53 109.15(8) . . ?
C54 Si3 C53 106.75(8) . . ?
C55 Si3 Si2 111.14(6) . . ?
C54 Si3 Si2 111.49(5) . . ?
C53 Si3 Si2 111.36(6) . . ?
C58 Si4 C57 107.93(12) . . ?
C58 Si4 C56 108.30(10) . . ?
C57 Si4 C56 107.59(10) . . ?
C58 Si4 Si2 113.26(7) . . ?
C57 Si4 Si2 110.64(7) . . ?
C56 Si4 Si2 108.95(6) . . ?
C60 Si5 C59 110.06(11) . . ?
C60 Si5 C61 106.23(9) . . ?
C59 Si5 C61 107.34(9) . . ?
C60 Si5 Si2 111.10(7) . . ?
C59 Si5 Si2 111.39(6) . . ?
C61 Si5 Si2 110.53(6) . . ?
S1 O1 Si1 134.50(7) . . ?
C1 N1 C2 110.63(11) . . ?
C1 N1 C11 128.42(10) . . ?
C2 N1 C11 120.65(11) . . ?
C1 N2 C3 110.89(10) . . ?
C1 N2 C31 125.03(10) . . ?
C3 N2 C31 123.76(11) . . ?
N1 C1 N2 104.13(10) . . ?
N1 C1 C4 131.69(11) . . ?
N2 C1 C4 124.18(11) . . ?
C3 C2 N1 107.21(12) . . ?
C3 C2 C5 129.91(14) . . ?
N1 C2 C5 122.86(13) . . ?
C2 C3 N2 107.13(12) . . ?
C2 C3 C6 130.23(13) . . ?
N2 C3 C6 122.64(13) . . ?
C1 C4 Si1 139.53(10) . . ?
C16 C11 C12 123.22(12) . . ?
C16 C11 N1 118.03(12) . . ?
C12 C11 N1 118.46(13) . . ?
C13 C12 C11 116.76(14) . . ?
C13 C12 C17 121.33(14) . . ?
C11 C12 C17 121.90(13) . . ?
C14 C13 C12 121.31(15) . . ?
C13 C14 C15 120.54(14) . . ?
C14 C15 C16 121.18(15) . . ?
C15 C16 C11 116.88(13) . . ?
C15 C16 C20 120.44(13) . . ?
C11 C16 C20 122.63(12) . . ?
C12 C17 C19 113.02(15) . . ?
C12 C17 C18 112.32(16) . . ?
C19 C17 C18 109.23(16) . . ?
C21 C20 C22 109.28(16) . . ?
C21 C20 C16 111.98(13) . . ?
C22 C20 C16 112.98(13) . . ?
C36 C31 C32 122.87(13) . . ?
C36 C31 N2 118.81(12) . . ?
C32 C31 N2 118.28(12) . . ?
C33 C32 C31 117.43(14) . . ?
C33 C32 C40 120.60(14) . . ?
C31 C32 C40 121.95(13) . . ?
C34 C33 C32 120.84(16) . . ?
C33 C34 C35 120.55(15) . . ?
C34 C35 C36 121.06(16) . . ?
C31 C36 C35 117.22(15) . . ?
C31 C36 C37A 127.6(5) . . ?
C35 C36 C37A 114.1(5) . . ?
C31 C36 C37B 117.3(3) . . ?
C35 C36 C37B 125.3(3) . . ?
C36 C37A C38A 117.1(8) . . ?
C36 C37A C39A 117.1(11) . . ?
C38A C37A C39A 99.7(9) . . ?
C39B C37B C38B 115.2(6) . . ?
C39B C37B C36 109.5(6) . . ?
C38B C37B C36 109.0(4) . . ?
C32 C40 C41 111.11(15) . . ?
C32 C40 C42 111.52(16) . . ?
C41 C40 C42 111.29(17) . . ?
F1 C52 F2 108.7(2) . . ?
F1 C52 F3 108.56(16) . . ?
F2 C52 F3 107.67(17) . . ?
F1 C52 S1 111.79(13) . . ?
F2 C52 S1 111.68(12) . . ?
F3 C52 S1 108.27(17) . . ?

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
O2 S1 O1 Si1 49.59(12) . . . . ?
O3 S1 O1 Si1 -88.70(11) . . . . ?
C52 S1 O1 Si1 160.64(10) . . . . ?
C4 Si1 O1 S1 44.16(11) . . . . ?
C51 Si1 O1 S1 170.61(10) . . . . ?
Si2 Si1 O1 S1 -77.69(9) . . . . ?
C2 N1 C1 N2 -0.28(14) . . . . ?
C11 N1 C1 N2 -173.89(13) . . . . ?
C2 N1 C1 C4 179.43(14) . . . . ?
C11 N1 C1 C4 5.8(2) . . . . ?
C3 N2 C1 N1 0.37(14) . . . . ?
C31 N2 C1 N1 174.09(11) . . . . ?
C3 N2 C1 C4 -179.37(12) . . . . ?
C31 N2 C1 C4 -5.65(19) . . . . ?
C1 N1 C2 C3 0.10(17) . . . . ?
C11 N1 C2 C3 174.28(13) . . . . ?
C1 N1 C2 C5 -178.06(15) . . . . ?
C11 N1 C2 C5 -3.9(2) . . . . ?
N1 C2 C3 N2 0.13(17) . . . . ?
C5 C2 C3 N2 178.11(17) . . . . ?
N1 C2 C3 C6 -179.31(16) . . . . ?
C5 C2 C3 C6 -1.3(3) . . . . ?
C1 N2 C3 C2 -0.32(16) . . . . ?
C31 N2 C3 C2 -174.14(13) . . . . ?
C1 N2 C3 C6 179.17(14) . . . . ?
C31 N2 C3 C6 5.4(2) . . . . ?
N1 C1 C4 Si1 13.6(2) . . . . ?
N2 C1 C4 Si1 -166.73(11) . . . . ?
O1 Si1 C4 C1 76.07(15) . . . . ?
C51 Si1 C4 C1 -33.41(17) . . . . ?
Si2 Si1 C4 C1 -164.14(13) . . . . ?
C1 N1 C11 C16 -100.27(16) . . . . ?
C2 N1 C11 C16 86.68(16) . . . . ?
C1 N1 C11 C12 85.67(17) . . . . ?
C2 N1 C11 C12 -87.37(16) . . . . ?
C16 C11 C12 C13 -2.2(2) . . . . ?
N1 C11 C12 C13 171.58(12) . . . . ?
C16 C11 C12 C17 176.30(13) . . . . ?
N1 C11 C12 C17 -9.97(19) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C17 C12 C13 C14 -179.29(15) . . . . ?
C12 C13 C14 C15 2.3(2) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C14 C15 C16 C11 -2.0(2) . . . . ?
C14 C15 C16 C20 175.52(14) . . . . ?
C12 C11 C16 C15 3.54(19) . . . . ?
N1 C11 C16 C15 -170.21(12) . . . . ?
C12 C11 C16 C20 -173.93(13) . . . . ?
N1 C11 C16 C20 12.32(18) . . . . ?
C13 C12 C17 C19 -96.0(2) . . . . ?
C11 C12 C17 C19 85.65(19) . . . . ?
C13 C12 C17 C18 28.2(2) . . . . ?
C11 C12 C17 C18 -150.21(14) . . . . ?
C15 C16 C20 C21 -36.19(18) . . . . ?
C11 C16 C20 C21 141.19(14) . . . . ?
C15 C16 C20 C22 87.7(2) . . . . ?
C11 C16 C20 C22 -94.90(19) . . . . ?
C1 N2 C31 C36 86.34(16) . . . . ?
C3 N2 C31 C36 -100.71(16) . . . . ?
C1 N2 C31 C32 -96.02(15) . . . . ?
C3 N2 C31 C32 76.93(17) . . . . ?
C36 C31 C32 C33 -1.9(2) . . . . ?
N2 C31 C32 C33 -179.42(13) . . . . ?
C36 C31 C32 C40 176.91(14) . . . . ?
N2 C31 C32 C40 -0.63(19) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C40 C32 C33 C34 -178.50(16) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C32 C31 C36 C35 2.2(2) . . . . ?
N2 C31 C36 C35 179.69(13) . . . . ?
C32 C31 C36 C37A -165.1(6) . . . . ?
N2 C31 C36 C37A 12.4(6) . . . . ?
C32 C31 C36 C37B 177.0(3) . . . . ?
N2 C31 C36 C37B -5.5(3) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C34 C35 C36 C37A 168.1(6) . . . . ?
C34 C35 C36 C37B -175.2(3) . . . . ?
C31 C36 C37A C38A 107.8(8) . . . . ?
C35 C36 C37A C38A -59.8(12) . . . . ?
C31 C36 C37A C39A -133.9(8) . . . . ?
C35 C36 C37A C39A 58.5(9) . . . . ?
C31 C36 C37B C39B -148.6(5) . . . . ?
C35 C36 C37B C39B 25.8(6) . . . . ?
C31 C36 C37B C38B 84.6(4) . . . . ?
C35 C36 C37B C38B -101.0(5) . . . . ?
C33 C32 C40 C41 -78.1(2) . . . . ?
C31 C32 C40 C41 103.12(17) . . . . ?
C33 C32 C40 C42 46.7(2) . . . . ?
C31 C32 C40 C42 -132.08(19) . . . . ?
O2 S1 C52 F1 176.08(14) . . . . ?
O3 S1 C52 F1 -56.31(17) . . . . ?
O1 S1 C52 F1 59.63(16) . . . . ?
O2 S1 C52 F2 53.99(18) . . . . ?
O3 S1 C52 F2 -178.40(15) . . . . ?
O1 S1 C52 F2 -62.46(16) . . . . ?
O2 S1 C52 F3 -64.38(16) . . . . ?
O3 S1 C52 F3 63.23(16) . . . . ?
O1 S1 C52 F3 179.17(14) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.037

