# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2292820'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 Cl N2 Si2'
_chemical_formula_sum            'C27 H33 Cl N2 Si2'
_chemical_formula_weight         477.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   25.543(4)
_cell_length_b                   9.225(2)
_cell_length_c                   22.485(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5298.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9028
_cell_measurement_theta_min      2.347
_cell_measurement_theta_max      28.1995

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            200799
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.594
_diffrn_reflns_theta_max         28.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13285
_reflns_number_gt                12607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0336P)²+1.2311P] 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_abs_structure_details 
;
 Flack x determined using 5892 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.104(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13285
_refine_ls_number_parameters     865
_refine_ls_number_restraints     4077
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.040
_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
Si1 Si 0.55649(2) 0.74678(6) 0.59487(2) 0.01565(11) Uani 0.9678(8) 1 d D U P A
1
N1 N 0.49100(7) 0.79678(18) 0.56400(7) 0.0178(3) Uani 0.9678(8) 1 d D U P A 1
C8 C 0.45117(9) 0.9092(2) 0.57622(10) 0.0244(4) Uani 0.9678(8) 1 d D U P A 1
C9 C 0.46532(13) 1.0487(3) 0.54341(13) 0.0437(7) Uani 0.9678(8) 1 d D U P A 1
H9A H 0.464277 1.031435 0.500417 0.066 Uiso 0.9678(8) 1 calc R U P A 1
H9B H 0.500615 1.079375 0.554958 0.066 Uiso 0.9678(8) 1 calc R U P A 1
H9C H 0.440155 1.124770 0.553787 0.066 Uiso 0.9678(8) 1 calc R U P A 1
C10 C 0.39623(9) 0.8580(3) 0.55909(12) 0.0372(6) Uani 0.9678(8) 1 d D U P A 1
H10A H 0.393899 0.848573 0.515761 0.056 Uiso 0.9678(8) 1 calc R U P A 1
H10B H 0.370344 0.928752 0.572923 0.056 Uiso 0.9678(8) 1 calc R U P A 1
H10C H 0.389267 0.763774 0.577628 0.056 Uiso 0.9678(8) 1 calc R U P A 1
C11 C 0.45282(11) 0.9343(3) 0.64332(11) 0.0340(6) Uani 0.9678(8) 1 d D U P A 1
H11A H 0.488677 0.957941 0.655396 0.051 Uiso 0.9678(8) 1 calc R U P A 1
H11B H 0.441337 0.846227 0.663931 0.051 Uiso 0.9678(8) 1 calc R U P A 1
H11C H 0.429498 1.014744 0.653700 0.051 Uiso 0.9678(8) 1 calc R U P A 1
N2 N 0.54263(7) 0.64050(18) 0.52656(7) 0.0157(3) Uani 0.9678(8) 1 d D U P A 1
C12 C 0.57053(8) 0.5318(2) 0.49035(8) 0.0170(4) Uani 0.9678(8) 1 d D U P A 1
C13 C 0.54180(9) 0.3867(2) 0.49349(11) 0.0257(5) Uani 0.9678(8) 1 d D U P A 1
H13A H 0.507427 0.396021 0.474506 0.039 Uiso 0.9678(8) 1 calc R U P A 1
H13B H 0.537224 0.358594 0.535203 0.039 Uiso 0.9678(8) 1 calc R U P A 1
H13C H 0.562315 0.312479 0.472790 0.039 Uiso 0.9678(8) 1 calc R U P A 1
C14 C 0.57747(10) 0.5815(2) 0.42574(9) 0.0250(5) Uani 0.9678(8) 1 d D U P A 1
H14A H 0.601095 0.514751 0.405030 0.038 Uiso 0.9678(8) 1 calc R U P A 1
H14B H 0.592382 0.679402 0.425140 0.038 Uiso 0.9678(8) 1 calc R U P A 1
H14C H 0.543374 0.582194 0.405758 0.038 Uiso 0.9678(8) 1 calc R U P A 1
C15 C 0.62456(8) 0.5143(2) 0.51889(10) 0.0230(4) Uani 0.9678(8) 1 d D U P A 1
H15A H 0.644544 0.440766 0.497118 0.035 Uiso 0.9678(8) 1 calc R U P A 1
H15B H 0.620477 0.483960 0.560396 0.035 Uiso 0.9678(8) 1 calc R U P A 1
H15C H 0.643265 0.607001 0.517417 0.035 Uiso 0.9678(8) 1 calc R U P A 1
C1 C 0.49797(8) 0.7120(2) 0.51638(8) 0.0160(4) Uani 0.9678(8) 1 d D U P A 1
C2 C 0.46517(8) 0.7005(2) 0.46170(8) 0.0182(4) Uani 0.9678(8) 1 d D U P A 1
C3 C 0.42997(9) 0.5858(3) 0.45594(10) 0.0286(5) Uani 0.9678(8) 1 d D U P A 1
H3 H 0.424983 0.520221 0.488026 0.034 Uiso 0.9678(8) 1 calc R U P A 1
C4 C 0.40205(10) 0.5672(3) 0.40316(11) 0.0357(6) Uani 0.9678(8) 1 d D U P A 1
H4 H 0.378686 0.487696 0.398979 0.043 Uiso 0.9678(8) 1 calc R U P A 1
C5 C 0.40845(10) 0.6649(3) 0.35669(11) 0.0343(5) Uani 0.9678(8) 1 d D U P A 1
H5 H 0.389338 0.652747 0.320793 0.041 Uiso 0.9678(8) 1 calc R U P A 1
C6 C 0.44287(10) 0.7805(3) 0.36289(11) 0.0281(6) Uani 0.9678(8) 1 d D U P A 1
H6 H 0.446889 0.847836 0.331248 0.034 Uiso 0.9678(8) 1 calc R U P A 1
C7 C 0.47159(8) 0.7987(2) 0.41509(9) 0.0216(4) Uani 0.9678(8) 1 d D U P A 1
H7 H 0.495349 0.877380 0.418899 0.026 Uiso 0.9678(8) 1 calc R U P A 1
Cl1 Cl 0.45129(2) 0.49210(6) 0.64711(3) 0.02827(13) Uani 0.9678(8) 1 d D U P A
1
Si2 Si 0.52595(2) 0.57406(6) 0.66599(2) 0.01576(11) Uani 0.9678(8) 1 d D U P A
1
C16 C 0.52155(8) 0.6666(2) 0.74019(9) 0.0183(4) Uani 0.9678(8) 1 d D U P A 1
C17 C 0.56471(10) 0.7521(3) 0.75755(10) 0.0254(5) Uani 0.9678(8) 1 d D U P A 1
H17 H 0.593376 0.763936 0.731071 0.030 Uiso 0.9678(8) 1 calc R U P A 1
C18 C 0.56586(11) 0.8190(3) 0.81286(11) 0.0337(5) Uani 0.9678(8) 1 d D U P A 1
H18 H 0.595433 0.875150 0.824121 0.040 Uiso 0.9678(8) 1 calc R U P A 1
C19 C 0.52420(12) 0.8044(3) 0.85157(11) 0.0366(6) Uani 0.9678(8) 1 d D U P A 1
H19 H 0.525109 0.850194 0.889400 0.044 Uiso 0.9678(8) 1 calc R U P A 1
C20 C 0.48104(11) 0.7226(3) 0.83498(11) 0.0327(5) Uani 0.9678(8) 1 d D U P A 1
H20 H 0.452271 0.712812 0.861455 0.039 Uiso 0.9678(8) 1 calc R U P A 1
C21 C 0.47974(9) 0.6551(2) 0.77979(10) 0.0252(4) Uani 0.9678(8) 1 d D U P A 1
H21 H 0.449827 0.600010 0.768824 0.030 Uiso 0.9678(8) 1 calc R U P A 1
C22 C 0.56886(8) 0.4098(2) 0.67751(9) 0.0190(4) Uani 0.9678(8) 1 d D U P A 1
C23 C 0.54995(10) 0.2683(2) 0.68315(10) 0.0263(5) Uani 0.9678(8) 1 d D U P A 1
H23 H 0.513631 0.250075 0.678016 0.032 Uiso 0.9678(8) 1 calc R U P A 1
C24 C 0.58354(12) 0.1535(3) 0.69619(12) 0.0343(6) Uani 0.9678(8) 1 d D U P A 1
H24 H 0.569921 0.058180 0.700167 0.041 Uiso 0.9678(8) 1 calc R U P A 1
C25 C 0.63627(11) 0.1776(3) 0.70331(10) 0.0323(5) Uani 0.9678(8) 1 d D U P A 1
H25 H 0.658941 0.098977 0.712309 0.039 Uiso 0.9678(8) 1 calc R U P A 1
C26 C 0.65643(11) 0.3160(3) 0.69742(11) 0.0307(5) Uani 0.9678(8) 1 d D U P A 1
H26 H 0.692879 0.332761 0.702309 0.037 Uiso 0.9678(8) 1 calc R U P A 1
C27 C 0.62290(9) 0.4307(3) 0.68426(10) 0.0254(5) Uani 0.9678(8) 1 d D U P A 1
H27 H 0.636989 0.525417 0.679758 0.030 Uiso 0.9678(8) 1 calc R U P A 1
Si3 Si 0.67627(2) 0.25928(6) 0.38428(2) 0.01528(11) Uani 0.9650(8) 1 d D U P B
1
N3 N 0.69075(6) 0.16316(18) 0.45484(7) 0.0155(3) Uani 0.9650(8) 1 d D U P B 1
C38 C 0.66679(8) 0.0462(2) 0.49071(9) 0.0172(4) Uani 0.9650(8) 1 d D U P B 1
C39 C 0.65480(9) 0.0963(2) 0.55422(9) 0.0219(4) Uani 0.9650(8) 1 d D U P B 1
H39A H 0.633200 0.184056 0.552893 0.033 Uiso 0.9650(8) 1 calc R U P B 1
H39B H 0.687656 0.117331 0.575014 0.033 Uiso 0.9650(8) 1 calc R U P B 1
H39C H 0.635884 0.019634 0.575383 0.033 Uiso 0.9650(8) 1 calc R U P B 1
C40 C 0.61540(9) 0.0047(2) 0.45990(10) 0.0236(4) Uani 0.9650(8) 1 d D U P B 1
H40A H 0.592226 0.089267 0.458439 0.035 Uiso 0.9650(8) 1 calc R U P B 1
H40B H 0.598325 -0.073367 0.482219 0.035 Uiso 0.9650(8) 1 calc R U P B 1
H40C H 0.622795 -0.028425 0.419347 0.035 Uiso 0.9650(8) 1 calc R U P B 1
C41 C 0.70305(10) -0.0860(2) 0.49089(11) 0.0270(5) Uani 0.9650(8) 1 d D U P B 1
H41A H 0.707813 -0.120803 0.450070 0.041 Uiso 0.9650(8) 1 calc R U P B 1
H41B H 0.687461 -0.163057 0.515113 0.041 Uiso 0.9650(8) 1 calc R U P B 1
H41C H 0.737088 -0.058755 0.507617 0.041 Uiso 0.9650(8) 1 calc R U P B 1
N4 N 0.74000(7) 0.32355(19) 0.41533(7) 0.0164(3) Uani 0.9650(8) 1 d D U P B 1
C42 C 0.77450(8) 0.4497(2) 0.40394(9) 0.0192(4) Uani 0.9650(8) 1 d D U P B 1
C43 C 0.77454(10) 0.4721(3) 0.33674(11) 0.0304(5) Uani 0.9650(8) 1 d D U P B 1
H43A H 0.790527 0.387910 0.317363 0.046 Uiso 0.9650(8) 1 calc R U P B 1
H43B H 0.794662 0.559411 0.326993 0.046 Uiso 0.9650(8) 1 calc R U P B 1
H43C H 0.738454 0.483498 0.322688 0.046 Uiso 0.9650(8) 1 calc R U P B 1
C44 C 0.75230(11) 0.5849(2) 0.43387(12) 0.0329(6) Uani 0.9650(8) 1 d D U P B 1
H44A H 0.774217 0.668714 0.424047 0.049 Uiso 0.9650(8) 1 calc R U P B 1
H44B H 0.751901 0.570860 0.477068 0.049 Uiso 0.9650(8) 1 calc R U P B 1
H44C H 0.716540 0.601801 0.419702 0.049 Uiso 0.9650(8) 1 calc R U P B 1
C45 C 0.83072(9) 0.4226(3) 0.42465(11) 0.0292(5) Uani 0.9650(8) 1 d D U P B 1
H45A H 0.842745 0.328662 0.409540 0.044 Uiso 0.9650(8) 1 calc R U P B 1
H45B H 0.831889 0.422148 0.468213 0.044 Uiso 0.9650(8) 1 calc R U P B 1
H45C H 0.853533 0.499548 0.409453 0.044 Uiso 0.9650(8) 1 calc R U P B 1
C31 C 0.73357(8) 0.2432(2) 0.46474(8) 0.0156(4) Uani 0.9650(8) 1 d D U P B 1
C32 C 0.76696(8) 0.2476(2) 0.51916(9) 0.0188(4) Uani 0.9650(8) 1 d D U P B 1
C33 C 0.75677(9) 0.3442(3) 0.56524(10) 0.0245(4) Uani 0.9650(8) 1 d D U P B 1
H33 H 0.727234 0.406608 0.563188 0.029 Uiso 0.9650(8) 1 calc R U P B 1
C34 C 0.78991(10) 0.3494(3) 0.61435(10) 0.0323(5) Uani 0.9650(8) 1 d D U P B 1
H34 H 0.783037 0.415544 0.645759 0.039 Uiso 0.9650(8) 1 calc R U P B 1
C35 C 0.83274(10) 0.2584(3) 0.61748(11) 0.0338(6) Uani 0.9650(8) 1 d D U P B 1
H35 H 0.855294 0.262205 0.651034 0.041 Uiso 0.9650(8) 1 calc R U P B 1
C36 C 0.84290(9) 0.1617(3) 0.57181(11) 0.0327(5) Uani 0.9650(8) 1 d D U P B 1
H36 H 0.872439 0.099410 0.574142 0.039 Uiso 0.9650(8) 1 calc R U P B 1
C37 C 0.81017(9) 0.1555(3) 0.52269(10) 0.0253(4) Uani 0.9650(8) 1 d D U P B 1
H37 H 0.817146 0.088671 0.491527 0.030 Uiso 0.9650(8) 1 calc R U P B 1
Cl2 Cl 0.77819(2) -0.01801(6) 0.33923(3) 0.02834(12) Uani 0.9650(8) 1 d D U P B
1
Si4 Si 0.70904(2) 0.08747(6) 0.31483(2) 0.01641(11) Uani 0.9650(8) 1 d D U P B
1
C46 C 0.65951(8) -0.0579(2) 0.29934(8) 0.0192(4) Uani 0.9650(8) 1 d D U P B 1
C47 C 0.60733(9) -0.0152(2) 0.29208(10) 0.0244(4) Uani 0.9650(8) 1 d D U P B 1
H47 H 0.598732 0.084889 0.293804 0.029 Uiso 0.9650(8) 1 calc R U P B 1
C48 C 0.56782(10) -0.1160(3) 0.28240(10) 0.0293(5) Uani 0.9650(8) 1 d D U P B 1
H48 H 0.532638 -0.084720 0.277591 0.035 Uiso 0.9650(8) 1 calc R U P B 1
C49 C 0.57983(11) -0.2613(3) 0.27979(11) 0.0340(6) Uani 0.9650(8) 1 d D U P B 1
H49 H 0.552823 -0.330399 0.273431 0.041 Uiso 0.9650(8) 1 calc R U P B 1
C50 C 0.63078(12) -0.3070(3) 0.28637(12) 0.0356(6) Uani 0.9650(8) 1 d D U P B 1
H50 H 0.638795 -0.407424 0.284354 0.043 Uiso 0.9650(8) 1 calc R U P B 1
C51 C 0.67085(10) -0.2063(3) 0.29600(11) 0.0268(5) Uani 0.9650(8) 1 d D U P B 1
H51 H 0.705952 -0.238677 0.300307 0.032 Uiso 0.9650(8) 1 calc R U P B 1
C52 C 0.72358(9) 0.1904(2) 0.24475(10) 0.0207(4) Uani 0.9650(8) 1 d D U P B 1
C53 C 0.77302(9) 0.2004(3) 0.21843(11) 0.0302(5) Uani 0.9650(8) 1 d D U P B 1
H53 H 0.800931 0.143480 0.233706 0.036 Uiso 0.9650(8) 1 calc R U P B 1
C54 C 0.78225(11) 0.2916(3) 0.17057(13) 0.0410(6) Uani 0.9650(8) 1 d D U P B 1
H54 H 0.816225 0.297025 0.153530 0.049 Uiso 0.9650(8) 1 calc R U P B 1
C55 C 0.74205(12) 0.3743(4) 0.14773(13) 0.0456(7) Uani 0.9650(8) 1 d D U P B 1
H55 H 0.748375 0.436574 0.114857 0.055 Uiso 0.9650(8) 1 calc R U P B 1
C56 C 0.69245(10) 0.3670(3) 0.17254(12) 0.0404(6) Uani 0.9650(8) 1 d D U P B 1
H56 H 0.664804 0.424363 0.156909 0.049 Uiso 0.9650(8) 1 calc R U P B 1
C57 C 0.68343(10) 0.2750(3) 0.22050(11) 0.0302(5) Uani 0.9650(8) 1 d D U P B 1
H57 H 0.649299 0.269564 0.237134 0.036 Uiso 0.9650(8) 1 calc R U P B 1
Si1B Si 0.7133(6) 0.2576(14) 0.3878(6) 0.01528(11) Uani 0.0350(8) 1 d D U P B 2
N1B N 0.7274(11) 0.358(3) 0.4558(11) 0.018(3) Uiso 0.0350(8) 1 d D U P B 2
C8B C 0.6990(13) 0.468(3) 0.4912(14) 0.026(5) Uiso 0.0350(8) 1 d D U P B 2
C9B C 0.728(2) 0.611(4) 0.491(3) 0.032(7) Uiso 0.0350(8) 1 d D U P B 2
H9BA H 0.709057 0.682027 0.514789 0.048 Uiso 0.0350(8) 1 calc R U P B 2
H9BB H 0.763284 0.596541 0.508402 0.048 Uiso 0.0350(8) 1 calc R U P B 2
H9BC H 0.731933 0.645926 0.450207 0.048 Uiso 0.0350(8) 1 calc R U P B 2
C10B C 0.691(2) 0.411(6) 0.5544(15) 0.026(5) Uiso 0.0350(8) 1 d D U P B 2
H10D H 0.672668 0.483629 0.578059 0.039 Uiso 0.0350(8) 1 calc R U P B 2
H10E H 0.671203 0.321011 0.553328 0.039 Uiso 0.0350(8) 1 calc R U P B 2
H10F H 0.725744 0.392456 0.572498 0.039 Uiso 0.0350(8) 1 calc R U P B 2
C11B C 0.6446(14) 0.488(5) 0.464(2) 0.024(4) Uiso 0.0350(8) 1 d D U P B 2
H11D H 0.624997 0.559988 0.486413 0.036 Uiso 0.0350(8) 1 calc R U P B 2
H11E H 0.648223 0.520238 0.422355 0.036 Uiso 0.0350(8) 1 calc R U P B 2
H11F H 0.625791 0.394966 0.464482 0.036 Uiso 0.0350(8) 1 calc R U P B 2
N2B N 0.7777(11) 0.199(3) 0.4177(12) 0.018(4) Uiso 0.0350(8) 1 d D U P B 2
C12B C 0.8150(12) 0.083(3) 0.4030(16) 0.031(6) Uiso 0.0350(8) 1 d D U P B 2
C13B C 0.801(2) -0.056(5) 0.438(3) 0.043(12) Uiso 0.0350(8) 1 d D U P B 2
H13D H 0.826082 -0.132408 0.427574 0.064 Uiso 0.0350(8) 1 calc R U P B 2
H13E H 0.802649 -0.035928 0.480396 0.064 Uiso 0.0350(8) 1 calc R U P B 2
H13F H 0.765641 -0.086760 0.426887 0.064 Uiso 0.0350(8) 1 calc R U P B 2
C14B C 0.8710(13) 0.128(7) 0.418(3) 0.040(12) Uiso 0.0350(8) 1 d D U P B 2
H14D H 0.895017 0.048444 0.407743 0.061 Uiso 0.0350(8) 1 calc R U P B 2
H14E H 0.880348 0.214238 0.395051 0.061 Uiso 0.0350(8) 1 calc R U P B 2
H14F H 0.873690 0.148738 0.460521 0.061 Uiso 0.0350(8) 1 calc R U P B 2
C15B C 0.808(2) 0.050(6) 0.3366(16) 0.027(7) Uiso 0.0350(8) 1 d D U P B 2
H15D H 0.832590 -0.026907 0.324936 0.040 Uiso 0.0350(8) 1 calc R U P B 2
H15E H 0.772295 0.019200 0.328966 0.040 Uiso 0.0350(8) 1 calc R U P B 2
H15F H 0.815894 0.137973 0.313537 0.040 Uiso 0.0350(8) 1 calc R U P B 2
C1B C 0.7710(12) 0.281(4) 0.4663(11) 0.020(3) Uiso 0.0350(8) 1 d D U P B 2
C2B C 0.8037(10) 0.288(3) 0.5207(11) 0.025(3) Uiso 0.0350(8) 1 d D U P B 2
C3B C 0.7994(18) 0.181(4) 0.5638(17) 0.029(3) Uiso 0.0350(8) 1 d D U P B 2
H3B H 0.776311 0.101885 0.557544 0.035 Uiso 0.0350(8) 1 calc R U P B 2
C4B C 0.828(2) 0.189(5) 0.6159(18) 0.028(4) Uiso 0.0350(8) 1 d D U P B 2
H4B H 0.824591 0.116527 0.645637 0.034 Uiso 0.0350(8) 1 calc R U P B 2
C5B C 0.863(2) 0.303(6) 0.625(2) 0.037(4) Uiso 0.0350(8) 1 d D U P B 2
H5B H 0.883269 0.308532 0.660038 0.045 Uiso 0.0350(8) 1 calc R U P B 2
C6B C 0.869(2) 0.410(5) 0.581(2) 0.036(5) Uiso 0.0350(8) 1 d D U P B 2
H6B H 0.891790 0.488914 0.587230 0.044 Uiso 0.0350(8) 1 calc R U P B 2
C7B C 0.8400(18) 0.399(5) 0.5284(18) 0.028(8) Uiso 0.0350(8) 1 d D U P B 2
H7B H 0.845270 0.468325 0.497656 0.033 Uiso 0.0350(8) 1 calc R U P B 2
Cl1B Cl 0.8162(6) 0.5207(16) 0.3374(8) 0.030(3) Uani 0.0350(8) 1 d D U P B 2
Si2B Si 0.7435(6) 0.4311(15) 0.3176(6) 0.021(3) Uani 0.0350(8) 1 d D U P B 2
C16B C 0.6972(11) 0.587(3) 0.308(2) 0.030(7) Uiso 0.0350(8) 1 d D U P B 2
C17B C 0.7142(18) 0.731(3) 0.302(3) 0.047(11) Uiso 0.0350(8) 1 d D U P B 2
H17B H 0.749914 0.753011 0.309443 0.057 Uiso 0.0350(8) 1 calc R U P B 2
C18B C 0.680(2) 0.843(4) 0.286(4) 0.055(14) Uiso 0.0350(8) 1 d D U P B 2
H18B H 0.692589 0.939187 0.282241 0.066 Uiso 0.0350(8) 1 calc R U P B 2
C19B C 0.628(2) 0.814(6) 0.275(4) 0.064(14) Uiso 0.0350(8) 1 d D U P B 2
H19B H 0.604591 0.889843 0.265090 0.077 Uiso 0.0350(8) 1 calc R U P B 2
C20B C 0.6104(18) 0.673(6) 0.278(4) 0.057(14) Uiso 0.0350(8) 1 d D U P B 2
H20B H 0.575187 0.651602 0.268384 0.068 Uiso 0.0350(8) 1 calc R U P B 2
C21B C 0.6439(12) 0.562(5) 0.297(3) 0.039(11) Uiso 0.0350(8) 1 d D U P B 2
H21B H 0.630251 0.466917 0.301862 0.047 Uiso 0.0350(8) 1 calc R U P B 2
C22B C 0.7503(15) 0.333(4) 0.2447(12) 0.033(3) Uiso 0.0350(8) 1 d D U P B 2
C23B C 0.7921(16) 0.359(6) 0.2066(17) 0.040(4) Uiso 0.0350(8) 1 d D U P B 2
H23B H 0.819687 0.422471 0.218155 0.048 Uiso 0.0350(8) 1 calc R U P B 2
C24B C 0.793(2) 0.291(7) 0.1511(19) 0.040(4) Uiso 0.0350(8) 1 d D U P B 2
H24B H 0.821887 0.304916 0.124895 0.048 Uiso 0.0350(8) 1 calc R U P B 2
C25B C 0.752(2) 0.205(6) 0.1350(19) 0.038(4) Uiso 0.0350(8) 1 d D U P B 2
H25B H 0.751673 0.164235 0.096139 0.046 Uiso 0.0350(8) 1 calc R U P B 2
C26B C 0.711(2) 0.173(6) 0.1723(19) 0.036(3) Uiso 0.0350(8) 1 d D U P B 2
H26B H 0.683919 0.109914 0.160017 0.044 Uiso 0.0350(8) 1 calc R U P B 2
C27B C 0.710(2) 0.237(6) 0.229(2) 0.028(4) Uiso 0.0350(8) 1 d D U P B 2
H27B H 0.682753 0.214845 0.256073 0.034 Uiso 0.0350(8) 1 calc R U P B 2
Si1C Si 0.5946(6) 0.7436(15) 0.5970(6) 0.01565(11) Uani 0.0322(8) 1 d D U P A
-2
N1C N 0.5807(12) 0.841(3) 0.5263(11) 0.016(4) Uiso 0.0322(8) 1 d D U P A -2
C8C C 0.6049(12) 0.959(3) 0.4915(13) 0.015(7) Uiso 0.0322(8) 1 d D U P A -2
C9C C 0.6560(15) 1.013(5) 0.520(2) 0.016(9) Uiso 0.0322(8) 1 d D U P A -2
H9CA H 0.670935 1.090984 0.496009 0.024 Uiso 0.0322(8) 1 calc R U P A -2
H9CB H 0.648556 1.049873 0.560312 0.024 Uiso 0.0322(8) 1 calc R U P A -2
H9CC H 0.681094 0.932896 0.522948 0.024 Uiso 0.0322(8) 1 calc R U P A -2
C10C C 0.5683(19) 1.090(4) 0.489(2) 0.024(10) Uiso 0.0322(8) 1 d D U P A -2
H10G H 0.584697 1.167356 0.466108 0.036 Uiso 0.0322(8) 1 calc R U P A -2
H10H H 0.535137 1.061814 0.470685 0.036 Uiso 0.0322(8) 1 calc R U P A -2
H10I H 0.561637 1.124235 0.529877 0.036 Uiso 0.0322(8) 1 calc R U P A -2
C11C C 0.617(2) 0.908(5) 0.4280(14) 0.017(10) Uiso 0.0322(8) 1 d D U P A -2
H11G H 0.633045 0.988292 0.405714 0.026 Uiso 0.0322(8) 1 calc R U P A -2
H11H H 0.641319 0.826257 0.429334 0.026 Uiso 0.0322(8) 1 calc R U P A -2
H11I H 0.584535 0.878688 0.408315 0.026 Uiso 0.0322(8) 1 calc R U P A -2
N2C N 0.5337(11) 0.672(3) 0.5642(12) 0.017(3) Uiso 0.0322(8) 1 d D U P A -2
C12C C 0.4960(11) 0.558(3) 0.5809(14) 0.019(3) Uiso 0.0322(8) 1 d D U P A -2
C13C C 0.516(2) 0.413(4) 0.556(2) 0.027(7) Uiso 0.0322(8) 1 d D U P A -2
H13G H 0.491503 0.335400 0.566690 0.040 Uiso 0.0322(8) 1 calc R U P A -2
H13H H 0.518740 0.419440 0.512658 0.040 Uiso 0.0322(8) 1 calc R U P A -2
H13I H 0.550527 0.391567 0.572915 0.040 Uiso 0.0322(8) 1 calc R U P A -2
C14C C 0.491(2) 0.541(6) 0.6488(14) 0.021(5) Uiso 0.0322(8) 1 d D U P A -2
H14G H 0.466073 0.464582 0.658027 0.032 Uiso 0.0322(8) 1 calc R U P A -2
H14H H 0.525615 0.515520 0.665357 0.032 Uiso 0.0322(8) 1 calc R U P A -2
H14I H 0.479483 0.632888 0.666118 0.032 Uiso 0.0322(8) 1 calc R U P A -2
C15C C 0.4412(13) 0.590(6) 0.557(2) 0.026(4) Uiso 0.0322(8) 1 d D U P A -2
H15G H 0.417225 0.512234 0.568766 0.038 Uiso 0.0322(8) 1 calc R U P A -2
H15H H 0.428810 0.682399 0.573056 0.038 Uiso 0.0322(8) 1 calc R U P A -2
H15I H 0.442483 0.595774 0.513379 0.038 Uiso 0.0322(8) 1 calc R U P A -2
C1C C 0.5389(13) 0.755(4) 0.5154(12) 0.017(3) Uiso 0.0322(8) 1 d D U P A -2
C2C C 0.5034(11) 0.754(3) 0.4626(11) 0.019(4) Uiso 0.0322(8) 1 d D U P A -2
C3C C 0.4609(15) 0.846(5) 0.4568(18) 0.022(4) Uiso 0.0322(8) 1 d D U P A -2
H3C H 0.453656 0.913277 0.487554 0.027 Uiso 0.0322(8) 1 calc R U P A -2
C4C C 0.4284(17) 0.842(5) 0.407(2) 0.026(4) Uiso 0.0322(8) 1 d D U P A -2
H4C H 0.400735 0.910146 0.403636 0.031 Uiso 0.0322(8) 1 calc R U P A -2
C5C C 0.436(2) 0.740(7) 0.362(2) 0.029(4) Uiso 0.0322(8) 1 d D U P A -2
H5C H 0.411572 0.729514 0.330852 0.035 Uiso 0.0322(8) 1 calc R U P A -2
C6C C 0.481(2) 0.653(6) 0.3652(18) 0.028(4) Uiso 0.0322(8) 1 d D U P A -2
H6C H 0.489207 0.591275 0.332859 0.033 Uiso 0.0322(8) 1 calc R U P A -2
C7C C 0.5125(18) 0.656(5) 0.4159(17) 0.021(4) Uiso 0.0322(8) 1 d D U P A -2
H7C H 0.541066 0.590942 0.418556 0.026 Uiso 0.0322(8) 1 calc R U P A -2
Cl1C Cl 0.4916(6) 1.0201(17) 0.6401(8) 0.027(3) Uani 0.0322(8) 1 d D U P A -2
Si2C Si 0.5608(5) 0.9167(15) 0.6645(6) 0.017(3) Uani 0.0322(8) 1 d D U P A -2
C16C C 0.6113(10) 1.059(3) 0.6801(10) 0.021(6) Uiso 0.0322(8) 1 d D U P A -2
C17C C 0.6643(11) 1.017(4) 0.681(2) 0.033(10) Uiso 0.0322(8) 1 d D U P A -2
H17C H 0.673489 0.919445 0.673129 0.039 Uiso 0.0322(8) 1 calc R U P A -2
C18C C 0.7034(14) 1.118(5) 0.692(3) 0.038(11) Uiso 0.0322(8) 1 d D U P A -2
H18C H 0.738806 1.087162 0.694455 0.045 Uiso 0.0322(8) 1 calc R U P A -2
C19C C 0.6920(18) 1.262(5) 0.701(3) 0.038(11) Uiso 0.0322(8) 1 d D U P A -2
H19C H 0.719386 1.331296 0.705458 0.045 Uiso 0.0322(8) 1 calc R U P A -2
C20C C 0.6405(18) 1.305(4) 0.704(3) 0.030(12) Uiso 0.0322(8) 1 d D U P A -2
H20C H 0.631770 1.402308 0.713614 0.035 Uiso 0.0322(8) 1 calc R U P A -2
C21C C 0.6013(15) 1.205(3) 0.691(2) 0.011(9) Uiso 0.0322(8) 1 d D U P A -2
H21C H 0.566052 1.237308 0.689999 0.013 Uiso 0.0322(8) 1 calc R U P A -2
C22C C 0.5407(10) 0.831(3) 0.7380(9) 0.025(4) Uiso 0.0322(8) 1 d D U P A -2
C23C C 0.5068(18) 0.915(4) 0.7734(16) 0.037(4) Uiso 0.0322(8) 1 d D U P A -2
H23C H 0.495831 1.007112 0.759215 0.044 Uiso 0.0322(8) 1 calc R U P A -2
C24C C 0.489(2) 0.868(5) 0.8288(18) 0.035(4) Uiso 0.0322(8) 1 d D U P A -2
H24C H 0.467489 0.927414 0.852998 0.042 Uiso 0.0322(8) 1 calc R U P A -2
C25C C 0.504(2) 0.731(6) 0.847(2) 0.032(4) Uiso 0.0322(8) 1 d D U P A -2
H25C H 0.488936 0.693631 0.882639 0.038 Uiso 0.0322(8) 1 calc R U P A -2
C26C C 0.538(2) 0.647(5) 0.8159(19) 0.031(3) Uiso 0.0322(8) 1 d D U P A -2
H26C H 0.551572 0.558939 0.832125 0.037 Uiso 0.0322(8) 1 calc R U P A -2
C27C C 0.554(2) 0.695(4) 0.7589(19) 0.026(4) Uiso 0.0322(8) 1 d D U P A -2
H27C H 0.574612 0.632616 0.734508 0.031 Uiso 0.0322(8) 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 N2 1.8563(18) . y
Si1 N1 1.8690(18) . y
Si1 C1 2.335(2) . ?
Si1 Si2 2.3884(8) . y
N1 C1 1.338(3) . ?
N1 C8 1.478(3) . ?
C8 C9 1.527(3) . ?
C8 C11 1.527(3) . ?
C8 C10 1.530(4) . ?
N2 C1 1.337(3) . ?
N2 C12 1.475(2) . ?
C12 C13 1.528(3) . ?
C12 C15 1.531(3) . ?
C12 C14 1.534(3) . ?
C1 C2 1.492(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.390(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.394(3) . ?
Cl1 Si2 2.0947(8) . y
Si2 C16 1.878(2) . ?
Si2 C22 1.888(2) . ?
C16 C21 1.395(3) . ?
C16 C17 1.410(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.381(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.389(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.402(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.375(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.393(3) . ?
Si3 N3 1.8548(17) . y
Si3 N4 1.8678(18) . y
Si3 C31 2.332(2) . ?
Si3 Si4 2.3773(8) . y
N3 C31 1.339(3) . ?
N3 C38 1.480(2) . ?
C38 C41 1.532(3) . ?
C38 C39 1.532(3) . ?
C38 C40 1.533(3) . ?
N4 C31 1.345(2) . ?
N4 C42 1.482(3) . ?
C42 C43 1.525(3) . ?
C42 C44 1.526(3) . ?
C42 C45 1.530(3) . ?
C31 C32 1.492(3) . ?
C32 C33 1.391(3) . ?
C32 C37 1.395(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.380(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.386(3) . ?
Cl2 Si4 2.0898(8) . y
Si4 C46 1.876(2) . ?
Si4 C52 1.877(2) . ?
C46 C47 1.399(3) . ?
C46 C51 1.401(3) . ?
C47 C48 1.389(3) . ?
C48 C49 1.377(4) . ?
C49 C50 1.376(4) . ?
C50 C51 1.399(4) . ?
C52 C53 1.398(3) . ?
C52 C57 1.399(3) . ?
C53 C54 1.386(4) . ?
C54 C55 1.379(4) . ?
C55 C56 1.386(4) . ?
C56 C57 1.391(3) . ?
Si1B N1B 1.826(19) . y
Si1B N2B 1.857(19) . y
Si1B C1B 2.310(19) . ?
Si1B Si2B 2.377(16) . y
N1B C1B 1.34(2) . ?
N1B C8B 1.474(19) . ?
C8B C9B 1.52(2) . ?
C8B C10B 1.53(2) . ?
C8B C11B 1.53(2) . ?
N2B C1B 1.34(2) . ?
N2B C12B 1.475(19) . ?
C12B C14B 1.53(2) . ?
C12B C15B 1.53(2) . ?
C12B C13B 1.54(2) . ?
C1B C2B 1.483(19) . ?
C2B C3B 1.39(2) . ?
C2B C7B 1.39(2) . ?
C3B C4B 1.39(2) . ?
C4B C5B 1.39(2) . ?
C5B C6B 1.39(2) . ?
C6B C7B 1.40(2) . ?
Cl1B Si2B 2.079(17) . y
Si2B C16B 1.877(18) . ?
Si2B C22B 1.878(18) . ?
C16B C17B 1.399(19) . ?
C16B C21B 1.403(19) . ?
C17B C18B 1.40(2) . ?
C18B C19B 1.37(2) . ?
C19B C20B 1.37(2) . ?
C20B C21B 1.40(2) . ?
C22B C23B 1.391(19) . ?
C22B C27B 1.405(19) . ?
C23B C24B 1.40(2) . ?
C24B C25B 1.37(2) . ?
C25B C26B 1.37(2) . ?
C26B C27B 1.40(2) . ?
Si1C N2C 1.846(19) . y
Si1C N1C 1.861(19) . y
Si1C C1C 2.325(18) . ?
Si1C Si2C 2.367(16) . y
N1C C1C 1.35(2) . ?
N1C C8C 1.472(19) . ?
C8C C10C 1.53(2) . ?
C8C C11C 1.533(19) . ?
C8C C9C 1.54(2) . ?
N2C C1C 1.35(2) . ?
N2C C12C 1.475(19) . ?
C12C C15C 1.530(19) . ?
C12C C13C 1.54(2) . ?
C12C C14C 1.54(2) . ?
C1C C2C 1.492(19) . ?
C2C C3C 1.39(2) . ?
C2C C7C 1.40(2) . ?
C3C C4C 1.39(2) . ?
C4C C5C 1.39(2) . ?
C5C C6C 1.39(2) . ?
C6C C7C 1.40(2) . ?
Cl1C Si2C 2.082(16) . y
Si2C C16C 1.872(18) . ?
Si2C C22C 1.903(18) . ?
C16C C21C 1.393(19) . ?
C16C C17C 1.405(19) . ?
C17C C18C 1.39(2) . ?
C18C C19C 1.37(2) . ?
C19C C20C 1.38(2) . ?
C20C C21C 1.39(2) . ?
C22C C27C 1.383(19) . ?
C22C C23C 1.410(19) . ?
C23C C24C 1.40(2) . ?
C24C C25C 1.37(2) . ?
C25C C26C 1.37(2) . ?
C26C C27C 1.41(2) . ?

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
N2 Si1 N1 69.65(7) . . y
N2 Si1 C1 34.90(7) . . ?
N1 Si1 C1 34.93(7) . . ?
N2 Si1 Si2 98.01(6) . . ?
N1 Si1 Si2 96.94(6) . . ?
C1 Si1 Si2 101.85(5) . . ?
C1 N1 C8 130.56(17) . . ?
C1 N1 Si1 91.94(13) . . ?
C8 N1 Si1 136.06(14) . . ?
N1 C8 C9 109.78(18) . . ?
N1 C8 C11 105.72(18) . . ?
C9 C8 C11 110.1(2) . . ?
N1 C8 C10 111.59(19) . . ?
C9 C8 C10 110.8(2) . . ?
C11 C8 C10 108.7(2) . . ?
C1 N2 C12 130.75(17) . . ?
C1 N2 Si1 92.52(12) . . ?
C12 N2 Si1 136.34(14) . . ?
N2 C12 C13 109.74(17) . . ?
N2 C12 C15 106.02(16) . . ?
C13 C12 C15 108.74(17) . . ?
N2 C12 C14 112.06(16) . . ?
C13 C12 C14 111.17(18) . . ?
C15 C12 C14 108.93(18) . . ?
N2 C1 N1 105.35(17) . . ?
N2 C1 C2 125.81(18) . . ?
N1 C1 C2 128.80(18) . . ?
N2 C1 Si1 52.58(10) . . ?
N1 C1 Si1 53.12(10) . . ?
C2 C1 Si1 172.94(15) . . ?
C3 C2 C7 119.93(19) . . ?
C3 C2 C1 119.53(18) . . ?
C7 C2 C1 120.44(19) . . ?
C2 C3 C4 120.1(2) . . ?
C5 C4 C3 120.0(2) . . ?
C6 C5 C4 119.8(2) . . ?
C5 C6 C7 120.7(2) . . ?
C6 C7 C2 119.5(2) . . ?
C16 Si2 C22 106.13(9) . . ?
C16 Si2 Cl1 106.84(7) . . ?
C22 Si2 Cl1 105.46(7) . . ?
C16 Si2 Si1 108.12(7) . . ?
C22 Si2 Si1 115.96(7) . . ?
Cl1 Si2 Si1 113.73(3) . . y
C21 C16 C17 117.7(2) . . ?
C21 C16 Si2 125.33(17) . . ?
C17 C16 Si2 116.96(16) . . ?
C18 C17 C16 120.9(2) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 119.7(2) . . ?
C19 C20 C21 120.2(2) . . ?
C20 C21 C16 121.2(2) . . ?
C23 C22 C27 117.3(2) . . ?
C23 C22 Si2 124.16(17) . . ?
C27 C22 Si2 118.41(16) . . ?
C24 C23 C22 121.1(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C26 120.2(2) . . ?
C25 C26 C27 119.5(3) . . ?
C26 C27 C22 121.6(2) . . ?
N3 Si3 N4 70.01(7) . . y
N3 Si3 C31 35.00(7) . . ?
N4 Si3 C31 35.22(7) . . ?
N3 Si3 Si4 99.96(6) . . ?
N4 Si3 Si4 98.64(6) . . ?
C31 Si3 Si4 104.26(5) . . ?
C31 N3 C38 130.53(17) . . ?
C31 N3 Si3 92.37(12) . . ?
C38 N3 Si3 137.08(14) . . ?
N3 C38 C41 109.39(17) . . ?
N3 C38 C39 111.76(16) . . ?
C41 C38 C39 111.01(18) . . ?
N3 C38 C40 106.87(16) . . ?
C41 C38 C40 108.67(18) . . ?
C39 C38 C40 109.00(18) . . ?
C31 N4 C42 130.36(17) . . ?
C31 N4 Si3 91.58(13) . . ?
C42 N4 Si3 134.66(14) . . ?
N4 C42 C43 106.14(17) . . ?
N4 C42 C44 110.15(17) . . ?
C43 C42 C44 109.1(2) . . ?
N4 C42 C45 112.14(17) . . ?
C43 C42 C45 108.84(19) . . ?
C44 C42 C45 110.38(19) . . ?
N3 C31 N4 105.44(17) . . ?
N3 C31 C32 128.19(17) . . ?
N4 C31 C32 126.35(18) . . ?
N3 C31 Si3 52.63(10) . . ?
N4 C31 Si3 53.20(10) . . ?
C32 C31 Si3 173.41(14) . . ?
C33 C32 C37 119.7(2) . . ?
C33 C32 C31 121.38(19) . . ?
C37 C32 C31 118.86(19) . . ?
C32 C33 C34 119.9(2) . . ?
C35 C34 C33 120.1(2) . . ?
C34 C35 C36 120.1(2) . . ?
C35 C36 C37 120.3(2) . . ?
C36 C37 C32 119.8(2) . . ?
C46 Si4 C52 109.83(9) . . ?
C46 Si4 Cl2 106.61(7) . . ?
C52 Si4 Cl2 106.78(8) . . ?
C46 Si4 Si3 111.16(7) . . ?
C52 Si4 Si3 106.48(7) . . ?
Cl2 Si4 Si3 115.82(3) . . y
C47 C46 C51 117.8(2) . . ?
C47 C46 Si4 117.57(16) . . ?
C51 C46 Si4 124.66(18) . . ?
C48 C47 C46 121.5(2) . . ?
C49 C48 C47 119.8(2) . . ?
C50 C49 C48 120.3(2) . . ?
C49 C50 C51 120.4(2) . . ?
C50 C51 C46 120.4(2) . . ?
C53 C52 C57 117.4(2) . . ?
C53 C52 Si4 124.59(19) . . ?
C57 C52 Si4 117.67(17) . . ?
C54 C53 C52 121.5(2) . . ?
C55 C54 C53 119.9(2) . . ?
C54 C55 C56 120.3(2) . . ?
C55 C56 C57 119.5(2) . . ?
C56 C57 C52 121.4(2) . . ?
N1B Si1B N2B 70.7(9) . . y
N1B Si1B C1B 35.5(7) . . ?
N2B Si1B C1B 35.4(7) . . ?
N1B Si1B Si2B 98.6(13) . . ?
N2B Si1B Si2B 98.5(13) . . ?
C1B Si1B Si2B 103.7(12) . . ?
C1B N1B C8B 133(2) . . ?
C1B N1B Si1B 92.3(12) . . ?
C8B N1B Si1B 134.7(18) . . ?
N1B C8B C9B 111(2) . . ?
N1B C8B C10B 109(2) . . ?
C9B C8B C10B 111(2) . . ?
N1B C8B C11B 108(2) . . ?
C9B C8B C11B 110(2) . . ?
C10B C8B C11B 108(2) . . ?
C1B N2B C12B 133(2) . . ?
C1B N2B Si1B 91.1(12) . . ?
C12B N2B Si1B 134.7(19) . . ?
N2B C12B C14B 111(2) . . ?
N2B C12B C15B 107(2) . . ?
C14B C12B C15B 112(3) . . ?
N2B C12B C13B 110(2) . . ?
C14B C12B C13B 109(2) . . ?
C15B C12B C13B 108(2) . . ?
N2B C1B N1B 105.2(15) . . ?
N2B C1B C2B 128.7(17) . . ?
N1B C1B C2B 126.1(17) . . ?
N2B C1B Si1B 53.5(10) . . ?
N1B C1B Si1B 52.2(9) . . ?
C2B C1B Si1B 174(2) . . ?
C3B C2B C7B 119(2) . . ?
C3B C2B C1B 120(2) . . ?
C7B C2B C1B 121(2) . . ?
C2B C3B C4B 121(2) . . ?
C3B C4B C5B 120(3) . . ?
C4B C5B C6B 120(3) . . ?
C5B C6B C7B 120(3) . . ?
C2B C7B C6B 120(2) . . ?
C16B Si2B C22B 108.9(18) . . ?
C16B Si2B Cl1B 106.4(12) . . ?
C22B Si2B Cl1B 107.2(12) . . ?
C16B Si2B Si1B 113.0(14) . . ?
C22B Si2B Si1B 106.6(13) . . ?
Cl1B Si2B Si1B 114.5(8) . . y
C17B C16B C21B 116(2) . . ?
C17B C16B Si2B 123(2) . . ?
C21B C16B Si2B 120(2) . . ?
C16B C17B C18B 122(3) . . ?
C19B C18B C17B 120(3) . . ?
C18B C19B C20B 119(3) . . ?
C19B C20B C21B 121(3) . . ?
C20B C21B C16B 121(2) . . ?
C23B C22B C27B 121(2) . . ?
C23B C22B Si2B 122(2) . . ?
C27B C22B Si2B 117(2) . . ?
C22B C23B C24B 119(2) . . ?
C25B C24B C23B 119(3) . . ?
C26B C25B C24B 123(3) . . ?
C25B C26B C27B 119(3) . . ?
C26B C27B C22B 119(2) . . ?
N2C Si1C N1C 70.8(9) . . y
N2C Si1C C1C 35.4(7) . . ?
N1C Si1C C1C 35.6(7) . . ?
N2C Si1C Si2C 101.0(13) . . ?
N1C Si1C Si2C 98.7(13) . . ?
C1C Si1C Si2C 104.5(12) . . ?
C1C N1C C8C 132(2) . . ?
C1C N1C Si1C 91.3(12) . . ?
C8C N1C Si1C 136.9(18) . . ?
N1C C8C C10C 110(2) . . ?
N1C C8C C11C 111(2) . . ?
C10C C8C C11C 109(2) . . ?
N1C C8C C9C 112(2) . . ?
C10C C8C C9C 106(2) . . ?
C11C C8C C9C 109(2) . . ?
C1C N2C C12C 133(2) . . ?
C1C N2C Si1C 92.1(12) . . ?
C12C N2C Si1C 134.8(18) . . ?
N2C C12C C15C 112(2) . . ?
N2C C12C C13C 108(2) . . ?
C15C C12C C13C 110(2) . . ?
N2C C12C C14C 112(2) . . ?
C15C C12C C14C 107(2) . . ?
C13C C12C C14C 108(2) . . ?
N2C C1C N1C 105.4(15) . . ?
N2C C1C C2C 125.6(17) . . ?
N1C C1C C2C 129.0(17) . . ?
N2C C1C Si1C 52.5(9) . . ?
N1C C1C Si1C 53.1(9) . . ?
C2C C1C Si1C 177(2) . . ?
C3C C2C C7C 117(2) . . ?
C3C C2C C1C 123(2) . . ?
C7C C2C C1C 120(2) . . ?
C2C C3C C4C 122(2) . . ?
C3C C4C C5C 121(3) . . ?
C6C C5C C4C 118(3) . . ?
C5C C6C C7C 120(3) . . ?
C2C C7C C6C 122(2) . . ?
C16C Si2C C22C 108.4(10) . . ?
C16C Si2C Cl1C 108.3(11) . . ?
C22C Si2C Cl1C 101.0(10) . . ?
C16C Si2C Si1C 109.9(10) . . ?
C22C Si2C Si1C 112.0(11) . . ?
Cl1C Si2C Si1C 116.7(8) . . y
C21C C16C C17C 116(2) . . ?
C21C C16C Si2C 126(2) . . ?
C17C C16C Si2C 118(2) . . ?
C18C C17C C16C 121(2) . . ?
C19C C18C C17C 121(3) . . ?
C18C C19C C20C 119(3) . . ?
C19C C20C C21C 119(3) . . ?
C16C C21C C20C 123(2) . . ?
C27C C22C C23C 117(2) . . ?
C27C C22C Si2C 127(2) . . ?
C23C C22C Si2C 115.3(19) . . ?
C24C C23C C22C 122(2) . . ?
C25C C24C C23C 118(3) . . ?
C26C C25C C24C 123(3) . . ?
C25C C26C C27C 118(3) . . ?
C22C C27C C26C 121(2) . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.036



####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2326834'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H43 Cl N2 Si2'
_chemical_formula_sum            'C41 H43 Cl N2 Si2'
_chemical_formula_weight         655.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.498(2)
_cell_length_b                   10.599(2)
_cell_length_c                   17.493(4)
_cell_angle_alpha                72.73(2)
_cell_angle_beta                 85.07(3)
_cell_angle_gamma                75.62(2)
_cell_volume                     1800.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9330
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      27.1465

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80583
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         27.219
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8015
_reflns_number_gt                6875
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0373P)²+0.8888P] 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         8015
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Cl1 Cl 0.49561(3) 0.63927(3) 0.82505(2) 0.02020(8) Uani 1 1 d . . . . .
Si1 Si 0.42224(3) 0.52495(3) 0.76540(2) 0.01363(8) Uani 1 1 d . . . . .
Si2 Si 0.53024(3) 0.29852(4) 0.77841(2) 0.01606(8) Uani 1 1 d . . . . .
N1 N 0.27693(10) 0.51614(11) 0.84741(6) 0.0150(2) Uani 1 1 d . . . . .
N2 N 0.26150(10) 0.61689(11) 0.72084(6) 0.0150(2) Uani 1 1 d . . . . .
C1 C 0.25810(12) 0.46692(14) 0.93547(7) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.27148(13) 0.57770(14) 0.58917(8) 0.0207(3) Uani 1 1 d . . . . .
H7A H 0.244454 0.617820 0.533205 0.031 Uiso 1 1 calc R U . . .
H7B H 0.240184 0.494318 0.611956 0.031 Uiso 1 1 calc R U . . .
H7C H 0.367629 0.556152 0.591827 0.031 Uiso 1 1 calc R U . . .
C8 C 0.06267(13) 0.70962(17) 0.62950(8) 0.0258(3) Uani 1 1 d . . . . .
H8A H 0.038976 0.746629 0.572861 0.039 Uiso 1 1 calc R U . . .
H8B H 0.020753 0.776096 0.658205 0.039 Uiso 1 1 calc R U . . .
H8C H 0.032576 0.625604 0.652631 0.039 Uiso 1 1 calc R U . . .
C9 C 0.19325(12) 0.59339(13) 0.79203(7) 0.0145(2) Uani 1 1 d . . . . .
C10 C 0.05098(12) 0.65247(13) 0.80331(7) 0.0170(3) Uani 1 1 d . . . . .
C11 C -0.04327(13) 0.58051(15) 0.80279(8) 0.0220(3) Uani 1 1 d . . . . .
H11 H -0.016892 0.491065 0.797405 0.026 Uiso 1 1 calc R U . . .
C12 C -0.17541(14) 0.63945(16) 0.81014(9) 0.0280(3) Uani 1 1 d . . . . .
H12 H -0.239631 0.590505 0.809449 0.034 Uiso 1 1 calc R U . . .
C13 C -0.21412(14) 0.76912(17) 0.81845(9) 0.0297(3) Uani 1 1 d . . . . .
H13 H -0.304971 0.809345 0.822899 0.036 Uiso 1 1 calc R U . . .
C2 C 0.14785(14) 0.39031(15) 0.95656(8) 0.0230(3) Uani 1 1 d . . . . .
H2A H 0.147411 0.345891 1.014318 0.035 Uiso 1 1 calc R U . . .
H2B H 0.162657 0.321535 0.927647 0.035 Uiso 1 1 calc R U . . .
H2C H 0.063002 0.454540 0.941190 0.035 Uiso 1 1 calc R U . . .
C14 C -0.12109(15) 0.84106(16) 0.82035(9) 0.0280(3) Uani 1 1 d . . . . .
H14 H -0.148056 0.929740 0.826874 0.034 Uiso 1 1 calc R U . . .
C15 C 0.01228(14) 0.78254(14) 0.81264(8) 0.0216(3) Uani 1 1 d . . . . .
H15 H 0.076399 0.831350 0.813769 0.026 Uiso 1 1 calc R U . . .
C16 C 0.55559(12) 0.52870(13) 0.67950(7) 0.0157(2) Uani 1 1 d . . . . .
C17 C 0.59064(12) 0.64227(13) 0.61438(8) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.61747(13) 0.75528(14) 0.62974(8) 0.0216(3) Uani 1 1 d . . . . .
H18 H 0.615772 0.759351 0.683351 0.026 Uiso 1 1 calc R U . . .
C19 C 0.64658(15) 0.86176(15) 0.56757(9) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.665370 0.937341 0.579096 0.033 Uiso 1 1 calc R U . . .
C20 C 0.64834(15) 0.85823(15) 0.48889(9) 0.0288(3) Uani 1 1 d . . . . .
H20 H 0.667016 0.931693 0.446502 0.035 Uiso 1 1 calc R U . . .
C21 C 0.62269(15) 0.74683(15) 0.47241(9) 0.0260(3) Uani 1 1 d . . . . .
H21 H 0.624134 0.743752 0.418615 0.031 Uiso 1 1 calc R U . . .
C22 C 0.59490(13) 0.63975(14) 0.53441(8) 0.0204(3) Uani 1 1 d . . . . .
H22 H 0.578491 0.563455 0.522495 0.024 Uiso 1 1 calc R U . . .
C23 C 0.61926(12) 0.39532(13) 0.69140(8) 0.0172(3) Uani 1 1 d . . . . .
C24 C 0.74301(13) 0.33803(14) 0.65271(8) 0.0205(3) Uani 1 1 d . . . . .
C25 C 0.84526(13) 0.40592(16) 0.62948(9) 0.0254(3) Uani 1 1 d . . . . .
H25 H 0.833802 0.494691 0.634825 0.030 Uiso 1 1 calc R U . . .
C26 C 0.96324(14) 0.34480(19) 0.59871(9) 0.0326(4) Uani 1 1 d . . . . .
H26 H 1.031282 0.392336 0.582982 0.039 Uiso 1 1 calc R U . . .
C27 C 0.98212(15) 0.21520(18) 0.59086(9) 0.0348(4) Uani 1 1 d . . . . .
H27 H 1.062909 0.173736 0.570001 0.042 Uiso 1 1 calc R U . . .
C28 C 0.88292(17) 0.14659(17) 0.61352(9) 0.0343(4) Uani 1 1 d . . . . .
H28 H 0.895458 0.057723 0.608118 0.041 Uiso 1 1 calc R U . . .
C29 C 0.76417(15) 0.20724(15) 0.64435(9) 0.0275(3) Uani 1 1 d . . . . .
H29 H 0.696728 0.158871 0.659883 0.033 Uiso 1 1 calc R U . . .
C30 C 0.64822(13) 0.19252(14) 0.86083(8) 0.0193(3) Uani 1 1 d . . . . .
C31 C 0.62360(14) 0.07841(15) 0.91969(9) 0.0255(3) Uani 1 1 d . . . . .
H31 H 0.548076 0.046647 0.915743 0.031 Uiso 1 1 calc R U . . .
C32 C 0.70796(16) 0.01071(17) 0.98391(10) 0.0330(4) Uani 1 1 d . . . . .
H32 H 0.689080 -0.065941 1.023579 0.040 Uiso 1 1 calc R U . . .
C33 C 0.81919(16) 0.05461(17) 0.99020(10) 0.0339(4) Uani 1 1 d . . . . .
H33 H 0.875913 0.009054 1.034489 0.041 Uiso 1 1 calc R U . . .
C34 C 0.84760(15) 0.16536(16) 0.93162(10) 0.0309(3) Uani 1 1 d . . . . .
H34 H 0.924990 0.194478 0.935017 0.037 Uiso 1 1 calc R U . . .
C35 C 0.76268(14) 0.23362(15) 0.86797(9) 0.0246(3) Uani 1 1 d . . . . .
H35 H 0.782581 0.309844 0.828389 0.029 Uiso 1 1 calc R U . . .
C36 C 0.41879(13) 0.19412(14) 0.76261(8) 0.0199(3) Uani 1 1 d . . . . .
C37 C 0.28251(14) 0.24550(15) 0.76720(9) 0.0228(3) Uani 1 1 d . . . . .
H37 H 0.250438 0.330505 0.778153 0.027 Uiso 1 1 calc R U . . .
C38 C 0.19313(15) 0.17528(16) 0.75616(9) 0.0281(3) Uani 1 1 d . . . . .
H38 H 0.101324 0.211861 0.760006 0.034 Uiso 1 1 calc R U . . .
C39 C 0.23860(17) 0.05195(16) 0.73954(9) 0.0304(3) Uani 1 1 d . . . . .
H39 H 0.177968 0.004121 0.731288 0.036 Uiso 1 1 calc R U . . .
C40 C 0.37236(17) -0.00173(15) 0.73494(10) 0.0325(4) Uani 1 1 d . . . . .
H40 H 0.403430 -0.086443 0.723507 0.039 Uiso 1 1 calc R U . . .
C41 C 0.46151(15) 0.06786(15) 0.74699(9) 0.0273(3) Uani 1 1 d . . . . .
H41 H 0.553119 0.029094 0.744585 0.033 Uiso 1 1 calc R U . . .
C3 C 0.22955(15) 0.58534(15) 0.97254(8) 0.0246(3) Uani 1 1 d . . . . .
H3A H 0.227213 0.549899 1.031018 0.037 Uiso 1 1 calc R U . . .
H3B H 0.144392 0.646197 0.953895 0.037 Uiso 1 1 calc R U . . .
H3C H 0.298791 0.635664 0.956397 0.037 Uiso 1 1 calc R U . . .
C4 C 0.38744(13) 0.36713(15) 0.96838(8) 0.0236(3) Uani 1 1 d . . . . .
H4A H 0.380893 0.334033 1.026839 0.035 Uiso 1 1 calc R U . . .
H4B H 0.459768 0.413436 0.953535 0.035 Uiso 1 1 calc R U . . .
H4C H 0.404284 0.290171 0.945795 0.035 Uiso 1 1 calc R U . . .
C5 C 0.21224(12) 0.67921(13) 0.63698(7) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.25608(15) 0.81213(14) 0.60179(8) 0.0233(3) Uani 1 1 d . . . . .
H6A H 0.231620 0.849965 0.545298 0.035 Uiso 1 1 calc R U . . .
H6B H 0.351701 0.794607 0.606211 0.035 Uiso 1 1 calc R U . . .
H6C H 0.213039 0.877068 0.631279 0.035 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
Cl1 Si1 2.1218(6) . ?
Si1 N2 1.8339(12) . ?
Si1 C16 1.9622(14) . ?
Si1 N1 2.0022(13) . ?
Si1 Si2 2.3378(7) . ?
Si1 C9 2.3799(14) . ?
Si2 C30 1.8785(15) . ?
Si2 C23 1.8835(15) . ?
Si2 C36 1.8842(15) . ?
N1 C9 1.3033(17) . ?
N1 C1 1.4852(16) . ?
N2 C9 1.3701(16) . ?
N2 C5 1.4971(16) . ?
C1 C3 1.5326(19) . ?
C1 C2 1.5332(19) . ?
C1 C4 1.5340(19) . ?
C7 C5 1.5350(18) . ?
C8 C5 1.5314(18) . ?
C9 C10 1.4900(17) . ?
C10 C15 1.3915(19) . ?
C10 C11 1.3932(19) . ?
C11 C12 1.3849(19) . ?
C12 C13 1.381(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.396(2) . ?
C16 C23 1.3669(19) . ?
C16 C17 1.4885(18) . ?
C17 C18 1.3992(19) . ?
C17 C22 1.4037(19) . ?
C18 C19 1.391(2) . ?
C19 C20 1.386(2) . ?
C20 C21 1.387(2) . ?
C21 C22 1.389(2) . ?
C23 C24 1.4885(18) . ?
C24 C29 1.398(2) . ?
C24 C25 1.404(2) . ?
C25 C26 1.392(2) . ?
C26 C27 1.385(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.397(2) . ?
C30 C31 1.400(2) . ?
C30 C35 1.403(2) . ?
C31 C32 1.392(2) . ?
C32 C33 1.384(2) . ?
C33 C34 1.387(2) . ?
C34 C35 1.389(2) . ?
C36 C41 1.402(2) . ?
C36 C37 1.403(2) . ?
C37 C38 1.391(2) . ?
C38 C39 1.383(2) . ?
C39 C40 1.383(2) . ?
C40 C41 1.391(2) . ?
C5 C6 1.5277(19) . ?

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
N2 Si1 C16 108.63(6) . . ?
N2 Si1 N1 68.16(5) . . ?
C16 Si1 N1 175.10(5) . . ?
N2 Si1 Cl1 111.64(4) . . ?
C16 Si1 Cl1 97.10(4) . . ?
N1 Si1 Cl1 87.61(4) . . ?
N2 Si1 Si2 127.95(4) . . ?
C16 Si1 Si2 73.79(5) . . ?
N1 Si1 Si2 105.04(4) . . ?
Cl1 Si1 Si2 119.73(3) . . ?
N2 Si1 C9 35.00(5) . . ?
C16 Si1 C9 143.62(5) . . ?
N1 Si1 C9 33.20(5) . . ?
Cl1 Si1 C9 99.85(4) . . ?
Si2 Si1 C9 122.72(4) . . ?
C30 Si2 C23 110.41(6) . . ?
C30 Si2 C36 109.38(6) . . ?
C23 Si2 C36 120.78(6) . . ?
C30 Si2 Si1 123.68(5) . . ?
C23 Si2 Si1 76.96(5) . . ?
C36 Si2 Si1 113.05(5) . . ?
C9 N1 C1 130.13(11) . . ?
C9 N1 Si1 89.52(8) . . ?
C1 N1 Si1 139.79(8) . . ?
C9 N2 C5 130.01(10) . . ?
C9 N2 Si1 94.84(8) . . ?
C5 N2 Si1 134.61(9) . . ?
N1 C1 C3 110.66(11) . . ?
N1 C1 C2 111.18(11) . . ?
C3 C1 C2 110.59(11) . . ?
N1 C1 C4 106.41(10) . . ?
C3 C1 C4 109.57(11) . . ?
C2 C1 C4 108.31(12) . . ?
N1 C9 N2 107.35(11) . . ?
N1 C9 C10 127.07(12) . . ?
N2 C9 C10 125.51(12) . . ?
N1 C9 Si1 57.27(7) . . ?
N2 C9 Si1 50.16(6) . . ?
C10 C9 Si1 173.36(10) . . ?
C15 C10 C11 119.92(12) . . ?
C15 C10 C9 119.19(12) . . ?
C11 C10 C9 120.88(12) . . ?
C12 C11 C10 119.96(14) . . ?
C13 C12 C11 120.20(14) . . ?
C12 C13 C14 120.40(13) . . ?
C13 C14 C15 119.71(14) . . ?
C10 C15 C14 119.78(14) . . ?
C23 C16 C17 123.69(11) . . ?
C23 C16 Si1 104.11(9) . . ?
C17 C16 Si1 132.20(9) . . ?
C18 C17 C22 117.80(12) . . ?
C18 C17 C16 122.04(12) . . ?
C22 C17 C16 120.14(12) . . ?
C19 C18 C17 120.90(13) . . ?
C20 C19 C18 120.39(14) . . ?
C19 C20 C21 119.61(14) . . ?
C20 C21 C22 120.13(14) . . ?
C21 C22 C17 121.16(13) . . ?
C16 C23 C24 128.26(12) . . ?
C16 C23 Si2 105.06(9) . . ?
C24 C23 Si2 126.19(10) . . ?
C29 C24 C25 117.79(13) . . ?
C29 C24 C23 119.49(13) . . ?
C25 C24 C23 122.53(13) . . ?
C26 C25 C24 120.82(15) . . ?
C27 C26 C25 120.46(16) . . ?
C28 C27 C26 119.63(14) . . ?
C27 C28 C29 120.28(16) . . ?
C28 C29 C24 121.03(15) . . ?
C31 C30 C35 117.47(13) . . ?
C31 C30 Si2 123.19(11) . . ?
C35 C30 Si2 119.18(11) . . ?
C32 C31 C30 121.09(14) . . ?
C33 C32 C31 120.27(15) . . ?
C32 C33 C34 119.79(15) . . ?
C33 C34 C35 119.87(15) . . ?
C34 C35 C30 121.48(14) . . ?
C41 C36 C37 117.09(13) . . ?
C41 C36 Si2 124.97(11) . . ?
C37 C36 Si2 117.94(10) . . ?
C38 C37 C36 121.76(13) . . ?
C39 C38 C37 119.67(14) . . ?
C40 C39 C38 119.99(14) . . ?
C39 C40 C41 120.23(14) . . ?
C40 C41 C36 121.25(14) . . ?
N2 C5 C6 108.48(10) . . ?
N2 C5 C8 114.64(11) . . ?
C6 C5 C8 108.34(12) . . ?
N2 C5 C7 107.69(10) . . ?
C6 C5 C7 110.97(11) . . ?
C8 C5 C7 106.74(11) . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046



