# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_j1
_database_code_depnum_ccdc_archive 'CCDC 1425407'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H43 Cl3 N2 O Si'
_chemical_formula_weight         594.11

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   17.5567(10)
_cell_length_b                   11.8858(7)
_cell_length_c                   32.4529(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.6710(10)
_cell_angle_gamma                90
_cell_volume                     6726.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7596
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.17

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77815
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13266
_reflns_number_gt                6604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0824P)²+1.9503P] 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         13266
_refine_ls_number_parameters     685
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.029
_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 0.36090(6) 0.73570(8) 0.05610(3) 0.0574(3) Uani 1 1 d . . . . .
Si2 Si 0.60765(6) -0.20436(10) 0.32368(3) 0.0641(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28014(8) 0.75081(11) 0.00715(4) 0.1131(5) Uani 1 1 d . . . . .
Cl2 Cl 0.46254(7) 0.77023(11) 0.03677(5) 0.1039(4) Uani 1 1 d . . . . .
Cl3 Cl 0.34077(9) 0.85704(9) 0.09663(4) 0.1079(5) Uani 1 1 d . . . . .
Cl4 Cl 0.53058(8) -0.32941(11) 0.32054(5) 0.1113(5) Uani 1 1 d . . . . .
Cl5 Cl 0.67466(7) -0.23020(12) 0.27821(4) 0.1028(4) Uani 1 1 d . . . . .
Cl6 Cl 0.67460(8) -0.22043(12) 0.37802(4) 0.1102(5) Uani 1 1 d . . . . .
N1 N 0.31260(15) 0.4256(2) 0.09046(8) 0.0481(7) Uani 1 1 d . . . . .
N2 N 0.40375(14) 0.5388(2) 0.10806(7) 0.0442(6) Uani 1 1 d . . . . .
N3 N 0.53999(16) 0.1058(3) 0.29272(8) 0.0555(7) Uani 1 1 d . . . . .
N4 N 0.51333(14) -0.0088(2) 0.33862(7) 0.0459(6) Uani 1 1 d . . . . .
C1 C 0.37919(18) 0.4345(3) 0.11698(10) 0.0485(8) Uani 1 1 d . . . . .
C2 C 0.29791(19) 0.5199(3) 0.06665(10) 0.0503(8) Uani 1 1 d . . . . .
H2A H 0.2560 0.5307 0.0468 0.060 Uiso 1 1 calc R U . . .
C3 C 0.35469(18) 0.5945(3) 0.07702(10) 0.0470(8) Uani 1 1 d . . . . .
C4 C 0.47575(18) 0.5839(3) 0.12754(10) 0.0488(8) Uani 1 1 d . . . . .
C5 C 0.54262(19) 0.5549(3) 0.11053(11) 0.0553(9) Uani 1 1 d . . . . .
C6 C 0.6106(2) 0.5992(4) 0.13029(13) 0.0749(11) Uani 1 1 d . . . . .
H6A H 0.6566 0.5822 0.1200 0.090 Uiso 1 1 calc R U . . .
C7 C 0.6118(3) 0.6665(4) 0.16409(15) 0.0865(14) Uani 1 1 d . . . . .
H7A H 0.6582 0.6953 0.1764 0.104 Uiso 1 1 calc R U . . .
C8 C 0.5455(3) 0.6925(4) 0.18038(13) 0.0799(12) Uani 1 1 d . . . . .
H8A H 0.5476 0.7382 0.2037 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4751(2) 0.6518(3) 0.16258(11) 0.0575(9) Uani 1 1 d . . . . .
C10 C 0.4022(2) 0.6752(3) 0.18223(12) 0.0687(11) Uani 1 1 d . . . . .
H10A H 0.3593 0.6746 0.1600 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3879(3) 0.5818(4) 0.21274(13) 0.0935(14) Uani 1 1 d . . . . .
H11A H 0.3871 0.5104 0.1989 0.140 Uiso 1 1 calc R U . . .
H11B H 0.3395 0.5942 0.2231 0.140 Uiso 1 1 calc R U . . .
H11C H 0.4281 0.5821 0.2355 0.140 Uiso 1 1 calc R U . . .
C12 C 0.4025(3) 0.7907(4) 0.20370(15) 0.0981(15) Uani 1 1 d . . . . .
H12A H 0.4108 0.8487 0.1841 0.147 Uiso 1 1 calc R U . . .
H12B H 0.4428 0.7928 0.2264 0.147 Uiso 1 1 calc R U . . .
H12C H 0.3540 0.8027 0.2140 0.147 Uiso 1 1 calc R U . . .
C13 C 0.5435(2) 0.4750(3) 0.07459(12) 0.0670(10) Uani 1 1 d . . . . .
H13A H 0.4906 0.4675 0.0614 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5701(3) 0.3585(4) 0.09082(17) 0.1062(16) Uani 1 1 d . . . . .
H14A H 0.5385 0.3341 0.1114 0.159 Uiso 1 1 calc R U . . .
H14B H 0.6225 0.3628 0.1030 0.159 Uiso 1 1 calc R U . . .
H14C H 0.5659 0.3059 0.0683 0.159 Uiso 1 1 calc R U . . .
C15 C 0.5925(3) 0.5155(4) 0.04154(14) 0.1016(16) Uani 1 1 d . . . . .
H15A H 0.5744 0.5876 0.0313 0.152 Uiso 1 1 calc R U . . .
H15B H 0.5889 0.4625 0.0191 0.152 Uiso 1 1 calc R U . . .
H15C H 0.6450 0.5218 0.0535 0.152 Uiso 1 1 calc R U . . .
C16 C 0.26376(19) 0.3277(3) 0.08924(11) 0.0516(9) Uani 1 1 d . . . . .
C17 C 0.2796(2) 0.2373(3) 0.06423(11) 0.0566(9) Uani 1 1 d . . . . .
C18 C 0.2324(2) 0.1434(3) 0.06435(13) 0.0704(11) Uani 1 1 d . . . . .
H18A H 0.2419 0.0809 0.0485 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1719(2) 0.1417(3) 0.08769(14) 0.0773(12) Uani 1 1 d . . . . .
H19A H 0.1406 0.0785 0.0871 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1573(2) 0.2318(4) 0.11165(13) 0.0714(11) Uani 1 1 d . . . . .
H20A H 0.1164 0.2287 0.1274 0.086 Uiso 1 1 calc R U . . .
C21 C 0.2025(2) 0.3279(3) 0.11290(11) 0.0588(9) Uani 1 1 d . . . . .
C22 C 0.1839(2) 0.4282(4) 0.13874(13) 0.0727(11) Uani 1 1 d . . . . .
H22A H 0.2251 0.4831 0.1373 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1819(5) 0.4023(6) 0.18309(17) 0.172(3) Uani 1 1 d . . . . .
H23A H 0.2298 0.3691 0.1942 0.258 Uiso 1 1 calc R U . . .
H23B H 0.1409 0.3504 0.1860 0.258 Uiso 1 1 calc R U . . .
H23C H 0.1737 0.4703 0.1979 0.258 Uiso 1 1 calc R U . . .
C24 C 0.1104(3) 0.4834(6) 0.1190(2) 0.162(3) Uani 1 1 d . . . . .
H24A H 0.0991 0.5477 0.1351 0.243 Uiso 1 1 calc R U . . .
H24B H 0.0689 0.4305 0.1181 0.243 Uiso 1 1 calc R U . . .
H24C H 0.1168 0.5068 0.0913 0.243 Uiso 1 1 calc R U . . .
C25 C 0.3461(2) 0.2373(3) 0.03794(12) 0.0652(10) Uani 1 1 d . . . . .
H25A H 0.3693 0.3124 0.0400 0.078 Uiso 1 1 calc R U . . .
C26 C 0.3187(3) 0.2157(6) -0.00766(15) 0.127(2) Uani 1 1 d . . . . .
H26A H 0.2805 0.2704 -0.0173 0.190 Uiso 1 1 calc R U . . .
H26B H 0.2971 0.1416 -0.0108 0.190 Uiso 1 1 calc R U . . .
H26C H 0.3613 0.2215 -0.0236 0.190 Uiso 1 1 calc R U . . .
C27 C 0.4071(3) 0.1542(5) 0.0542(2) 0.135(2) Uani 1 1 d . . . . .
H27A H 0.4483 0.1564 0.0372 0.202 Uiso 1 1 calc R U . . .
H27B H 0.3856 0.0799 0.0535 0.202 Uiso 1 1 calc R U . . .
H27C H 0.4263 0.1733 0.0822 0.202 Uiso 1 1 calc R U . . .
C28 C 0.49616(19) 0.0976(3) 0.32519(10) 0.0518(8) Uani 1 1 d . . . . .
C29 C 0.5806(2) 0.0110(3) 0.28694(11) 0.0622(10) Uani 1 1 d . . . . .
H29A H 0.6131 0.0003 0.2666 0.075 Uiso 1 1 calc R U . . .
C30 C 0.56542(18) -0.0658(3) 0.31602(10) 0.0517(9) Uani 1 1 d . . . . .
C31 C 0.48046(18) -0.0590(3) 0.37332(9) 0.0438(8) Uani 1 1 d . . . . .
C32 C 0.41315(19) -0.1214(3) 0.36525(10) 0.0509(8) Uani 1 1 d . . . . .
C33 C 0.3847(2) -0.1702(3) 0.39902(12) 0.0628(10) Uani 1 1 d . . . . .
H33A H 0.3406 -0.2140 0.3948 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4200(2) -0.1556(3) 0.43862(12) 0.0673(11) Uani 1 1 d . . . . .
H34A H 0.3993 -0.1885 0.4608 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4853(2) -0.0930(3) 0.44557(11) 0.0631(10) Uani 1 1 d . . . . .
H35A H 0.5086 -0.0843 0.4726 0.076 Uiso 1 1 calc R U . . .
C36 C 0.51787(19) -0.0420(3) 0.41337(9) 0.0501(8) Uani 1 1 d . . . . .
C37 C 0.5872(2) 0.0337(3) 0.42195(11) 0.0629(10) Uani 1 1 d . . . . .
H37A H 0.6132 0.0364 0.3968 0.075 Uiso 1 1 calc R U . . .
C38 C 0.5611(3) 0.1532(3) 0.43102(14) 0.0887(14) Uani 1 1 d . . . . .
H38A H 0.5250 0.1788 0.4085 0.133 Uiso 1 1 calc R U . . .
H38B H 0.6047 0.2025 0.4341 0.133 Uiso 1 1 calc R U . . .
H38C H 0.5372 0.1532 0.4562 0.133 Uiso 1 1 calc R U . . .
C39 C 0.6449(2) -0.0074(4) 0.45752(12) 0.0881(14) Uani 1 1 d . . . . .
H39A H 0.6615 -0.0820 0.4515 0.132 Uiso 1 1 calc R U . . .
H39B H 0.6213 -0.0084 0.4827 0.132 Uiso 1 1 calc R U . . .
H39C H 0.6884 0.0422 0.4607 0.132 Uiso 1 1 calc R U . . .
C40 C 0.3695(2) -0.1305(3) 0.32221(11) 0.0630(10) Uani 1 1 d . . . . .
H40A H 0.4067 -0.1222 0.3021 0.076 Uiso 1 1 calc R U . . .
C41 C 0.3131(2) -0.0334(4) 0.31555(13) 0.0920(14) Uani 1 1 d . . . . .
H41A H 0.3399 0.0364 0.3209 0.138 Uiso 1 1 calc R U . . .
H41B H 0.2746 -0.0410 0.3341 0.138 Uiso 1 1 calc R U . . .
H41C H 0.2892 -0.0342 0.2874 0.138 Uiso 1 1 calc R U . . .
C42 C 0.3286(3) -0.2418(4) 0.31355(14) 0.0881(13) Uani 1 1 d . . . . .
H42A H 0.3650 -0.3022 0.3174 0.132 Uiso 1 1 calc R U . . .
H42B H 0.3041 -0.2426 0.2855 0.132 Uiso 1 1 calc R U . . .
H42C H 0.2906 -0.2512 0.3323 0.132 Uiso 1 1 calc R U . . .
C43 C 0.5443(2) 0.2059(3) 0.26725(11) 0.0630(10) Uani 1 1 d . . . . .
C44 C 0.4924(2) 0.2169(3) 0.23137(11) 0.0664(10) Uani 1 1 d . . . . .
C45 C 0.5011(3) 0.3112(4) 0.20685(13) 0.0819(13) Uani 1 1 d . . . . .
H45A H 0.4677 0.3220 0.1828 0.098 Uiso 1 1 calc R U . . .
C46 C 0.5575(3) 0.3879(4) 0.21742(16) 0.1009(16) Uani 1 1 d . . . . .
H46A H 0.5627 0.4491 0.2001 0.121 Uiso 1 1 calc R U . . .
C47 C 0.6068(3) 0.3763(4) 0.25316(17) 0.1038(17) Uani 1 1 d . . . . .
H47A H 0.6443 0.4305 0.2601 0.125 Uiso 1 1 calc R U . . .
C48 C 0.6012(2) 0.2849(4) 0.27909(13) 0.0807(13) Uani 1 1 d . . . . .
C49 C 0.6553(3) 0.2745(6) 0.31868(18) 0.119(2) Uani 1 1 d . . . . .
H49A H 0.6528 0.1969 0.3286 0.142 Uiso 1 1 calc R U . . .
C50 C 0.7374(4) 0.2990(10) 0.3123(3) 0.270(7) Uani 1 1 d . . . . .
H50A H 0.7534 0.2481 0.2920 0.405 Uiso 1 1 calc R U . . .
H50B H 0.7696 0.2895 0.3381 0.405 Uiso 1 1 calc R U . . .
H50C H 0.7414 0.3750 0.3028 0.405 Uiso 1 1 calc R U . . .
C51 C 0.6311(6) 0.3523(7) 0.3521(2) 0.215(5) Uani 1 1 d . . . . .
H51A H 0.5796 0.3349 0.3570 0.322 Uiso 1 1 calc R U . . .
H51B H 0.6337 0.4290 0.3431 0.322 Uiso 1 1 calc R U . . .
H51C H 0.6650 0.3421 0.3773 0.322 Uiso 1 1 calc R U . . .
C52 C 0.4265(2) 0.1369(4) 0.22078(12) 0.0771(12) Uani 1 1 d . . . . .
H52A H 0.4391 0.0656 0.2351 0.092 Uiso 1 1 calc R U . . .
C53 C 0.4099(4) 0.1123(5) 0.17397(17) 0.143(2) Uani 1 1 d . . . . .
H53A H 0.4548 0.0812 0.1641 0.215 Uiso 1 1 calc R U . . .
H53B H 0.3960 0.1809 0.1594 0.215 Uiso 1 1 calc R U . . .
H53C H 0.3684 0.0595 0.1693 0.215 Uiso 1 1 calc R U . . .
C54 C 0.3556(3) 0.1830(6) 0.2359(2) 0.145(2) Uani 1 1 d . . . . .
H54A H 0.3654 0.1981 0.2651 0.218 Uiso 1 1 calc R U . . .
H54B H 0.3149 0.1290 0.2310 0.218 Uiso 1 1 calc R U . . .
H54C H 0.3410 0.2514 0.2214 0.218 Uiso 1 1 calc R U . . .
O1 O 0.1514(4) 0.4730(7) -0.0004(2) 0.285(5) Uani 1 1 d . . . . .
C55 C 0.1475(6) 0.5214(9) -0.0373(3) 0.286(8) Uani 1 1 d D . . . .
H55A H 0.1409 0.6020 -0.0346 0.343 Uiso 1 1 calc R U . . .
H55B H 0.1944 0.5078 -0.0496 0.343 Uiso 1 1 calc R U . . .
C56 C 0.0876(6) 0.4772(9) -0.0611(3) 0.219(4) Uani 1 1 d D . . . .
H56A H 0.1026 0.4545 -0.0877 0.262 Uiso 1 1 calc R U . . .
H56B H 0.0467 0.5322 -0.0659 0.262 Uiso 1 1 calc R U . . .
C57 C 0.0620(6) 0.3812(8) -0.0394(3) 0.199(4) Uani 1 1 d D . . . .
H57A H 0.0087 0.3897 -0.0350 0.238 Uiso 1 1 calc R U . . .
H57B H 0.0674 0.3129 -0.0552 0.238 Uiso 1 1 calc R U . . .
C58 C 0.1087(5) 0.3768(7) -0.0016(3) 0.193(4) Uani 1 1 d D . . . .
H58A H 0.1414 0.3109 -0.0003 0.231 Uiso 1 1 calc R U . . .
H58B H 0.0779 0.3745 0.0213 0.231 Uiso 1 1 calc R U . . .
O2 O 0.6172(9) 0.0052(12) 0.1642(5) 0.362(6) Uani 1 1 d D . . . .
C59 C 0.5894(9) -0.0200(17) 0.1184(5) 0.327(10) Uani 1 1 d D . . . .
H59A H 0.5839 -0.1009 0.1154 0.392 Uiso 1 1 calc R U . . .
H59B H 0.5386 0.0124 0.1121 0.392 Uiso 1 1 calc R U . . .
C60 C 0.6339(14) 0.0174(17) 0.0885(5) 0.345(11) Uani 1 1 d D . . . .
H60A H 0.6089 0.0751 0.0707 0.414 Uiso 1 1 calc R U . . .
H60B H 0.6519 -0.0432 0.0721 0.414 Uiso 1 1 calc R U . . .
C61 C 0.6929(10) 0.0615(14) 0.1193(7) 0.288(9) Uani 1 1 d D . . . .
H61A H 0.7426 0.0569 0.1090 0.345 Uiso 1 1 calc R U . . .
H61B H 0.6826 0.1398 0.1250 0.345 Uiso 1 1 calc R U . . .
C62 C 0.6932(11) -0.0045(18) 0.1566(7) 0.421(18) Uani 1 1 d D . . . .
H62A H 0.7279 0.0266 0.1792 0.505 Uiso 1 1 calc R U . . .
H62B H 0.7069 -0.0822 0.1521 0.505 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 C3 1.819(3) . ?
Si1 Cl2 2.0017(15) . ?
Si1 Cl1 2.0109(15) . ?
Si1 Cl3 2.0107(16) . ?
Si2 C30 1.812(4) . ?
Si2 Cl4 2.0045(18) . ?
Si2 Cl5 2.0148(14) . ?
Si2 Cl6 2.0115(15) . ?
N1 C1 1.373(4) . ?
N1 C2 1.369(4) . ?
N1 C16 1.444(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.412(4) . ?
N2 C4 1.449(4) . ?
N3 C29 1.359(4) . ?
N3 C28 1.379(4) . ?
N3 C43 1.455(4) . ?
N4 C28 1.360(4) . ?
N4 C30 1.410(4) . ?
N4 C31 1.452(4) . ?
C2 C3 1.347(4) . ?
C4 C9 1.395(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.392(5) . ?
C5 C13 1.506(5) . ?
C6 C7 1.355(6) . ?
C7 C8 1.368(6) . ?
C8 C9 1.389(5) . ?
C9 C10 1.521(5) . ?
C10 C12 1.539(6) . ?
C10 C11 1.528(6) . ?
C13 C15 1.529(5) . ?
C13 C14 1.534(6) . ?
C16 C17 1.393(5) . ?
C16 C21 1.392(5) . ?
C17 C18 1.390(5) . ?
C17 C25 1.525(5) . ?
C18 C19 1.375(5) . ?
C19 C20 1.365(6) . ?
C20 C21 1.390(5) . ?
C21 C22 1.515(5) . ?
C22 C23 1.476(6) . ?
C22 C24 1.521(6) . ?
C25 C26 1.524(6) . ?
C25 C27 1.506(6) . ?
C29 C30 1.361(5) . ?
C31 C32 1.394(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.384(5) . ?
C32 C40 1.517(5) . ?
C33 C34 1.371(5) . ?
C34 C35 1.363(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.513(5) . ?
C37 C38 1.531(5) . ?
C37 C39 1.525(5) . ?
C40 C42 1.517(5) . ?
C40 C41 1.520(5) . ?
C43 C48 1.392(6) . ?
C43 C44 1.399(5) . ?
C44 C45 1.394(5) . ?
C44 C52 1.506(5) . ?
C45 C46 1.360(6) . ?
C46 C47 1.371(6) . ?
C47 C48 1.385(6) . ?
C48 C49 1.512(6) . ?
C49 C50 1.508(8) . ?
C49 C51 1.523(10) . ?
C52 C54 1.494(6) . ?
C52 C53 1.541(6) . ?
O1 C55 1.322(9) . ?
O1 C58 1.365(8) . ?
C55 C56 1.338(8) . ?
C56 C57 1.439(10) . ?
C57 C58 1.395(8) . ?
O2 C62 1.389(15) . ?
O2 C59 1.539(12) . ?
C59 C60 1.385(12) . ?
C60 C61 1.45(2) . ?
C61 C62 1.443(13) . ?

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
C3 Si1 Cl2 113.61(12) . . ?
C3 Si1 Cl1 108.06(11) . . ?
Cl2 Si1 Cl1 107.84(8) . . ?
C3 Si1 Cl3 113.28(12) . . ?
Cl2 Si1 Cl3 106.79(8) . . ?
Cl1 Si1 Cl3 106.94(8) . . ?
C30 Si2 Cl4 113.84(12) . . ?
C30 Si2 Cl5 107.61(12) . . ?
Cl4 Si2 Cl5 107.33(8) . . ?
C30 Si2 Cl6 113.25(12) . . ?
Cl4 Si2 Cl6 107.24(8) . . ?
Cl5 Si2 Cl6 107.23(7) . . ?
C1 N1 C2 112.4(3) . . ?
C1 N1 C16 122.6(3) . . ?
C2 N1 C16 124.9(3) . . ?
C1 N2 C3 113.5(2) . . ?
C1 N2 C4 121.9(3) . . ?
C3 N2 C4 124.5(3) . . ?
C29 N3 C28 113.3(3) . . ?
C29 N3 C43 122.5(3) . . ?
C28 N3 C43 124.3(3) . . ?
C28 N4 C30 114.4(3) . . ?
C28 N4 C31 122.5(3) . . ?
C30 N4 C31 123.1(3) . . ?
N2 C1 N1 101.9(3) . . ?
C3 C2 N1 108.2(3) . . ?
C2 C3 N2 104.0(3) . . ?
C2 C3 Si1 126.1(2) . . ?
N2 C3 Si1 129.9(2) . . ?
C9 C4 C5 123.5(3) . . ?
C9 C4 N2 118.7(3) . . ?
C5 C4 N2 117.8(3) . . ?
C4 C5 C6 116.1(3) . . ?
C4 C5 C13 123.1(3) . . ?
C6 C5 C13 120.7(3) . . ?
C7 C6 C5 121.8(4) . . ?
C6 C7 C8 120.8(4) . . ?
C9 C8 C7 121.1(4) . . ?
C8 C9 C4 116.7(4) . . ?
C8 C9 C10 120.9(3) . . ?
C4 C9 C10 122.3(3) . . ?
C9 C10 C12 113.3(3) . . ?
C9 C10 C11 110.4(3) . . ?
C12 C10 C11 110.3(3) . . ?
C5 C13 C15 113.7(3) . . ?
C5 C13 C14 109.5(3) . . ?
C15 C13 C14 110.6(4) . . ?
C17 C16 C21 122.8(3) . . ?
C17 C16 N1 118.6(3) . . ?
C21 C16 N1 118.5(3) . . ?
C16 C17 C18 117.3(3) . . ?
C16 C17 C25 122.9(3) . . ?
C18 C17 C25 119.8(3) . . ?
C17 C18 C19 120.8(4) . . ?
C20 C19 C18 120.7(4) . . ?
C19 C20 C21 121.2(4) . . ?
C20 C21 C16 117.2(4) . . ?
C20 C21 C22 120.3(4) . . ?
C16 C21 C22 122.5(3) . . ?
C23 C22 C21 114.0(4) . . ?
C23 C22 C24 112.7(5) . . ?
C21 C22 C24 109.5(4) . . ?
C26 C25 C17 111.6(3) . . ?
C26 C25 C27 111.1(4) . . ?
C17 C25 C27 111.3(3) . . ?
N4 C28 N3 100.9(3) . . ?
N3 C29 C30 108.2(3) . . ?
C29 C30 N4 103.3(3) . . ?
C29 C30 Si2 126.5(3) . . ?
N4 C30 Si2 130.2(2) . . ?
C32 C31 C36 123.1(3) . . ?
C32 C31 N4 118.5(3) . . ?
C36 C31 N4 118.3(3) . . ?
C31 C32 C33 116.8(3) . . ?
C31 C32 C40 122.5(3) . . ?
C33 C32 C40 120.6(3) . . ?
C34 C33 C32 121.6(4) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C36 121.8(3) . . ?
C31 C36 C35 116.5(3) . . ?
C31 C36 C37 122.4(3) . . ?
C35 C36 C37 121.0(3) . . ?
C36 C37 C38 109.5(3) . . ?
C36 C37 C39 113.5(3) . . ?
C38 C37 C39 109.8(3) . . ?
C32 C40 C42 114.3(3) . . ?
C32 C40 C41 109.1(3) . . ?
C42 C40 C41 110.4(3) . . ?
C48 C43 C44 122.9(3) . . ?
C48 C43 N3 118.5(3) . . ?
C44 C43 N3 118.5(3) . . ?
C45 C44 C43 116.5(4) . . ?
C45 C44 C52 120.6(4) . . ?
C43 C44 C52 122.7(3) . . ?
C46 C45 C44 121.3(4) . . ?
C45 C46 C47 121.1(4) . . ?
C48 C47 C46 120.7(5) . . ?
C43 C48 C47 117.4(4) . . ?
C43 C48 C49 122.6(4) . . ?
C47 C48 C49 119.9(4) . . ?
C48 C49 C50 112.6(5) . . ?
C48 C49 C51 110.8(6) . . ?
C50 C49 C51 109.3(7) . . ?
C44 C52 C54 110.0(4) . . ?
C44 C52 C53 113.4(4) . . ?
C54 C52 C53 108.9(5) . . ?
C55 O1 C58 111.6(7) . . ?
C56 C55 O1 107.8(8) . . ?
C55 C56 C57 107.3(8) . . ?
C58 C57 C56 106.0(7) . . ?
C57 C58 O1 104.9(6) . . ?
C62 O2 C59 90.9(13) . . ?
C60 C59 O2 118.1(15) . . ?
C59 C60 C61 92.9(15) . . ?
C62 C61 C60 108.2(16) . . ?
C61 C62 O2 101.2(13) . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_j1_a
_database_code_depnum_ccdc_archive 'CCDC 1425408'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H44 Cl4 N2 O Si'
_chemical_formula_weight         630.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   11.770(2)
_cell_length_b                   18.000(3)
_cell_length_c                   17.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.493(2)
_cell_angle_gamma                90
_cell_volume                     3459.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3604
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      19.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SEALED TUBE'
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37742
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6249
_reflns_number_gt                3124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0765P)²+2.7213P] 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         6249
_refine_ls_number_parameters     356
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.070
_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 1.10787(10) 0.59986(8) 0.36920(8) 0.0500(4) Uani 1 1 d . . . . .
Cl1 Cl 1.10404(13) 0.53321(9) 0.26255(10) 0.0859(5) Uani 1 1 d . . . . .
Cl2 Cl 1.21023(12) 0.67870(9) 0.33706(11) 0.0908(5) Uani 1 1 d . . . . .
Cl3 Cl 1.18451(14) 0.51214(12) 0.44556(11) 0.1138(7) Uani 1 1 d . . . . .
Cl4 Cl 1.10954(14) 0.66653(13) 0.47608(10) 0.1195(8) Uani 1 1 d . . . . .
N1 N 0.7483(3) 0.5774(2) 0.3220(2) 0.0458(9) Uani 1 1 d . . . . .
N2 N 0.8568(3) 0.63911(19) 0.2653(2) 0.0401(8) Uani 1 1 d . . . . .
C1 C 0.7449(4) 0.6233(3) 0.2620(3) 0.0468(11) Uani 1 1 d . . . . .
H1 H 0.675(4) 0.640(2) 0.220(3) 0.065(14) Uiso 1 1 d . . . . .
C2 C 0.8678(3) 0.5640(2) 0.3670(3) 0.0451(11) Uani 1 1 d . . . . .
H2A H 0.8954 0.5338 0.4130 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9381(3) 0.6021(2) 0.3329(2) 0.0410(10) Uani 1 1 d . . . . .
C4 C 0.8864(4) 0.6904(3) 0.2097(3) 0.0451(11) Uani 1 1 d . . . . .
C5 C 0.9123(4) 0.7637(3) 0.2356(3) 0.0533(12) Uani 1 1 d . . . . .
C6 C 0.9406(5) 0.8117(3) 0.1816(3) 0.0679(14) Uani 1 1 d . . . . .
H6A H 0.9582 0.8611 0.1963 0.082 Uiso 1 1 calc R U . . .
C7 C 0.9429(5) 0.7872(4) 0.1074(4) 0.0819(18) Uani 1 1 d . . . . .
H7A H 0.9636 0.8199 0.0727 0.098 Uiso 1 1 calc R U . . .
C8 C 0.9149(5) 0.7150(4) 0.0837(3) 0.0767(16) Uani 1 1 d . . . . .
H8A H 0.9162 0.6998 0.0327 0.092 Uiso 1 1 calc R U . . .
C9 C 0.8846(4) 0.6638(3) 0.1341(3) 0.0560(13) Uani 1 1 d . . . . .
C10 C 0.8435(5) 0.5855(3) 0.1037(3) 0.0652(14) Uani 1 1 d . . . . .
H10A H 0.8500 0.5543 0.1513 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7101(5) 0.5872(3) 0.0484(4) 0.0910(19) Uani 1 1 d . . . . .
H11A H 0.6844 0.5379 0.0293 0.136 Uiso 1 1 calc R U . . .
H11B H 0.6617 0.6056 0.0792 0.136 Uiso 1 1 calc R U . . .
H11C H 0.7012 0.6192 0.0024 0.136 Uiso 1 1 calc R U . . .
C12 C 0.9202(6) 0.5497(3) 0.0566(4) 0.0909(19) Uani 1 1 d . . . . .
H12A H 0.8903 0.5008 0.0390 0.136 Uiso 1 1 calc R U . . .
H12B H 0.9153 0.5796 0.0097 0.136 Uiso 1 1 calc R U . . .
H12C H 1.0026 0.5466 0.0918 0.136 Uiso 1 1 calc R U . . .
C13 C 0.9040(4) 0.7929(3) 0.3161(3) 0.0618(13) Uani 1 1 d . . . . .
H13A H 0.9055 0.7505 0.3519 0.074 Uiso 1 1 calc R U . . .
C14 C 1.0073(5) 0.8448(3) 0.3600(4) 0.0858(18) Uani 1 1 d . . . . .
H14A H 0.9980 0.8616 0.4102 0.129 Uiso 1 1 calc R U . . .
H14B H 1.0824 0.8188 0.3720 0.129 Uiso 1 1 calc R U . . .
H14C H 1.0067 0.8867 0.3257 0.129 Uiso 1 1 calc R U . . .
C15 C 0.7845(5) 0.8332(4) 0.2985(4) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.7781 0.8519 0.3488 0.141 Uiso 1 1 calc R U . . .
H15B H 0.7806 0.8739 0.2618 0.141 Uiso 1 1 calc R U . . .
H15C H 0.7194 0.7994 0.2739 0.141 Uiso 1 1 calc R U . . .
C16 C 0.6436(4) 0.5433(3) 0.3351(3) 0.0513(12) Uani 1 1 d . . . . .
C17 C 0.5884(4) 0.5821(3) 0.3830(3) 0.0574(13) Uani 1 1 d . . . . .
C18 C 0.4864(4) 0.5479(4) 0.3910(4) 0.0782(18) Uani 1 1 d . . . . .
H18A H 0.4455 0.5712 0.4219 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4453(5) 0.4819(4) 0.3554(4) 0.091(2) Uani 1 1 d . . . . .
H19A H 0.3768 0.4611 0.3620 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5032(5) 0.4447(4) 0.3091(4) 0.0866(19) Uani 1 1 d . . . . .
H20A H 0.4735 0.3993 0.2852 0.104 Uiso 1 1 calc R U . . .
C21 C 0.6068(4) 0.4755(3) 0.2980(3) 0.0643(14) Uani 1 1 d . . . . .
C22 C 0.6693(6) 0.4353(4) 0.2467(4) 0.0892(19) Uani 1 1 d . . . . .
H22A H 0.7389 0.4653 0.2472 0.107 Uiso 1 1 calc R U . . .
C23 C 0.5887(8) 0.4274(5) 0.1581(5) 0.146(3) Uani 1 1 d . . . . .
H23A H 0.6315 0.4017 0.1278 0.219 Uiso 1 1 calc R U . . .
H23B H 0.5179 0.3997 0.1557 0.219 Uiso 1 1 calc R U . . .
H23C H 0.5656 0.4757 0.1348 0.219 Uiso 1 1 calc R U . . .
C24 C 0.7166(8) 0.3595(5) 0.2829(5) 0.141(3) Uani 1 1 d . . . . .
H24A H 0.7556 0.3355 0.2489 0.212 Uiso 1 1 calc R U . . .
H24B H 0.7734 0.3659 0.3370 0.212 Uiso 1 1 calc R U . . .
H24C H 0.6506 0.3294 0.2854 0.212 Uiso 1 1 calc R U . . .
C25 C 0.6316(5) 0.6565(3) 0.4219(4) 0.0702(15) Uani 1 1 d . . . . .
H25A H 0.7154 0.6627 0.4242 0.084 Uiso 1 1 calc R U . . .
C26 C 0.5579(6) 0.7196(3) 0.3694(4) 0.106(2) Uani 1 1 d . . . . .
H26A H 0.5866 0.7664 0.3950 0.159 Uiso 1 1 calc R U . . .
H26B H 0.5662 0.7182 0.3161 0.159 Uiso 1 1 calc R U . . .
H26C H 0.4745 0.7136 0.3641 0.159 Uiso 1 1 calc R U . . .
C27 C 0.6289(7) 0.6632(4) 0.5098(4) 0.107(2) Uani 1 1 d . . . . .
H27A H 0.6572 0.7115 0.5312 0.160 Uiso 1 1 calc R U . . .
H27B H 0.5478 0.6565 0.5095 0.160 Uiso 1 1 calc R U . . .
H27C H 0.6799 0.6259 0.5436 0.160 Uiso 1 1 calc R U . . .
O1 O 0.4785(4) 0.6577(4) 0.1526(4) 0.160(3) Uani 1 1 d . . . . .
C28 C 0.3854(8) 0.6215(8) 0.1709(7) 0.225(7) Uani 1 1 d D . . . .
H28A H 0.4008 0.5685 0.1766 0.270 Uiso 1 1 calc R U . . .
H28B H 0.3789 0.6404 0.2217 0.270 Uiso 1 1 calc R U . . .
C29 C 0.2742(7) 0.6363(8) 0.1027(7) 0.197(5) Uani 1 1 d D . . . .
H29A H 0.2257 0.6739 0.1171 0.236 Uiso 1 1 calc R U . . .
H29B H 0.2267 0.5915 0.0857 0.236 Uiso 1 1 calc R U . . .
C30 C 0.3202(13) 0.6631(9) 0.0385(6) 0.242(7) Uani 1 1 d D . . . .
H30A H 0.2644 0.6975 0.0019 0.290 Uiso 1 1 calc R U . . .
H30B H 0.3356 0.6222 0.0069 0.290 Uiso 1 1 calc R U . . .
C31 C 0.4343(9) 0.7010(6) 0.0873(7) 0.168(4) Uani 1 1 d D . . . .
H31A H 0.4896 0.7042 0.0565 0.201 Uiso 1 1 calc R U . . .
H31B H 0.4184 0.7506 0.1029 0.201 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 C3 1.885(4) . ?
Si1 Cl2 2.0552(19) . ?
Si1 Cl3 2.064(2) . ?
Si1 Cl1 2.191(2) . ?
Si1 Cl4 2.201(2) . ?
N1 C1 1.319(5) . ?
N1 C2 1.383(5) . ?
N1 C16 1.459(5) . ?
N2 C1 1.330(5) . ?
N2 C3 1.408(5) . ?
N2 C4 1.459(5) . ?
C1 H1 0.94(5) . ?
C2 C3 1.352(5) . ?
C4 C9 1.387(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.391(6) . ?
C5 C13 1.523(7) . ?
C6 C7 1.367(7) . ?
C7 C8 1.369(8) . ?
C8 C9 1.395(7) . ?
C9 C10 1.527(7) . ?
C10 C11 1.543(7) . ?
C10 C12 1.544(7) . ?
C13 C15 1.521(7) . ?
C13 C14 1.521(7) . ?
C16 C21 1.380(7) . ?
C16 C17 1.399(7) . ?
C17 C18 1.397(6) . ?
C17 C25 1.510(7) . ?
C18 C19 1.351(8) . ?
C19 C20 1.386(9) . ?
C20 C21 1.410(7) . ?
C21 C22 1.514(8) . ?
C22 C24 1.527(9) . ?
C22 C23 1.517(9) . ?
C25 C26 1.530(7) . ?
C25 C27 1.539(8) . ?
O1 C31 1.329(10) . ?
O1 C28 1.398(9) . ?
C28 C29 1.465(10) . ?
C29 C30 1.470(11) . ?
C30 C31 1.491(12) . ?

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
C3 Si1 Cl2 123.18(15) . . ?
C3 Si1 Cl3 114.70(15) . . ?
Cl2 Si1 Cl3 122.11(8) . . ?
C3 Si1 Cl1 90.52(14) . . ?
Cl2 Si1 Cl1 89.92(8) . . ?
Cl3 Si1 Cl1 90.18(9) . . ?
C3 Si1 Cl4 88.85(14) . . ?
Cl2 Si1 Cl4 90.56(10) . . ?
Cl3 Si1 Cl4 89.93(10) . . ?
Cl1 Si1 Cl4 179.35(9) . . ?
C1 N1 C2 108.1(3) . . ?
C1 N1 C16 125.5(3) . . ?
C2 N1 C16 126.3(4) . . ?
C1 N2 C3 108.8(3) . . ?
C1 N2 C4 123.9(3) . . ?
C3 N2 C4 127.1(3) . . ?
H1 C1 N1 127(3) . . ?
H1 C1 N2 124(3) . . ?
N1 C1 N2 109.4(4) . . ?
C3 C2 N1 108.8(4) . . ?
C2 C3 N2 105.0(3) . . ?
C2 C3 Si1 125.4(3) . . ?
N2 C3 Si1 129.6(3) . . ?
C9 C4 C5 124.3(4) . . ?
C9 C4 N2 118.2(4) . . ?
C5 C4 N2 117.5(4) . . ?
C4 C5 C6 116.5(5) . . ?
C4 C5 C13 123.1(4) . . ?
C6 C5 C13 120.3(5) . . ?
C7 C6 C5 121.1(5) . . ?
C6 C7 C8 120.6(5) . . ?
C7 C8 C9 121.7(5) . . ?
C4 C9 C8 115.8(5) . . ?
C4 C9 C10 123.3(4) . . ?
C8 C9 C10 120.8(5) . . ?
C9 C10 C11 109.5(4) . . ?
C9 C10 C12 113.2(4) . . ?
C11 C10 C12 109.5(5) . . ?
C5 C13 C15 108.6(4) . . ?
C5 C13 C14 112.7(4) . . ?
C15 C13 C14 109.8(5) . . ?
C21 C16 C17 125.5(4) . . ?
C21 C16 N1 116.7(4) . . ?
C17 C16 N1 117.8(4) . . ?
C18 C17 C16 115.1(5) . . ?
C18 C17 C25 121.3(5) . . ?
C16 C17 C25 123.5(4) . . ?
C19 C18 C17 122.0(6) . . ?
C18 C19 C20 121.3(5) . . ?
C21 C20 C19 120.2(6) . . ?
C16 C21 C20 115.8(5) . . ?
C16 C21 C22 123.9(4) . . ?
C20 C21 C22 120.3(5) . . ?
C21 C22 C24 111.6(6) . . ?
C21 C22 C23 112.1(6) . . ?
C24 C22 C23 110.5(6) . . ?
C17 C25 C26 110.7(5) . . ?
C17 C25 C27 113.3(5) . . ?
C26 C25 C27 109.6(5) . . ?
C31 O1 C28 110.6(6) . . ?
C29 C28 O1 106.8(7) . . ?
C28 C29 C30 102.3(7) . . ?
C29 C30 C31 102.2(8) . . ?
O1 C31 C30 103.7(8) . . ?

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
C2 N1 C1 H1 177(3) . . . . ?
C16 N1 C1 H1 1(4) . . . . ?
C2 N1 C1 N2 1.0(5) . . . . ?
C16 N1 C1 N2 -175.4(4) . . . . ?
C3 N2 C1 H1 -177(3) . . . . ?
C4 N2 C1 H1 6(3) . . . . ?
C3 N2 C1 N1 -1.1(5) . . . . ?
C4 N2 C1 N1 -177.7(4) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
C16 N1 C2 C3 175.9(4) . . . . ?
N1 C2 C3 N2 -0.1(5) . . . . ?
N1 C2 C3 Si1 -177.8(3) . . . . ?
C1 N2 C3 C2 0.7(5) . . . . ?
C4 N2 C3 C2 177.2(4) . . . . ?
C1 N2 C3 Si1 178.3(3) . . . . ?
C4 N2 C3 Si1 -5.2(6) . . . . ?
Cl2 Si1 C3 C2 -162.5(3) . . . . ?
Cl3 Si1 C3 C2 16.8(4) . . . . ?
Cl1 Si1 C3 C2 107.2(4) . . . . ?
Cl4 Si1 C3 C2 -72.6(4) . . . . ?
Cl2 Si1 C3 N2 20.4(5) . . . . ?
Cl3 Si1 C3 N2 -160.3(3) . . . . ?
Cl1 Si1 C3 N2 -69.9(4) . . . . ?
Cl4 Si1 C3 N2 110.3(4) . . . . ?
C1 N2 C4 C9 -83.5(5) . . . . ?
C3 N2 C4 C9 100.5(5) . . . . ?
C1 N2 C4 C5 95.2(5) . . . . ?
C3 N2 C4 C5 -80.8(5) . . . . ?
C9 C4 C5 C6 -1.6(7) . . . . ?
N2 C4 C5 C6 179.9(4) . . . . ?
C9 C4 C5 C13 175.0(4) . . . . ?
N2 C4 C5 C13 -3.6(6) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C13 C5 C6 C7 -176.9(5) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
C5 C4 C9 C8 2.1(7) . . . . ?
N2 C4 C9 C8 -179.3(4) . . . . ?
C5 C4 C9 C10 -173.5(4) . . . . ?
N2 C4 C9 C10 5.0(6) . . . . ?
C7 C8 C9 C4 -0.9(8) . . . . ?
C7 C8 C9 C10 174.8(5) . . . . ?
C4 C9 C10 C11 96.3(6) . . . . ?
C8 C9 C10 C11 -79.1(6) . . . . ?
C4 C9 C10 C12 -141.1(5) . . . . ?
C8 C9 C10 C12 43.4(7) . . . . ?
C4 C5 C13 C15 -99.0(5) . . . . ?
C6 C5 C13 C15 77.4(6) . . . . ?
C4 C5 C13 C14 139.1(5) . . . . ?
C6 C5 C13 C14 -44.5(6) . . . . ?
C1 N1 C16 C21 90.3(6) . . . . ?
C2 N1 C16 C21 -85.5(6) . . . . ?
C1 N1 C16 C17 -89.0(6) . . . . ?
C2 N1 C16 C17 95.2(5) . . . . ?
C21 C16 C17 C18 -1.3(7) . . . . ?
N1 C16 C17 C18 178.0(4) . . . . ?
C21 C16 C17 C25 -179.6(5) . . . . ?
N1 C16 C17 C25 -0.3(7) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C25 C17 C18 C19 178.8(5) . . . . ?
C17 C18 C19 C20 0.3(9) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C17 C16 C21 C20 1.4(8) . . . . ?
N1 C16 C21 C20 -177.9(4) . . . . ?
C17 C16 C21 C22 -179.9(5) . . . . ?
N1 C16 C21 C22 0.8(7) . . . . ?
C19 C20 C21 C16 -0.6(8) . . . . ?
C19 C20 C21 C22 -179.3(6) . . . . ?
C16 C21 C22 C24 119.5(6) . . . . ?
C20 C21 C22 C24 -61.9(8) . . . . ?
C16 C21 C22 C23 -115.9(6) . . . . ?
C20 C21 C22 C23 62.7(8) . . . . ?
C18 C17 C25 C26 -80.4(6) . . . . ?
C16 C17 C25 C26 97.8(6) . . . . ?
C18 C17 C25 C27 43.1(7) . . . . ?
C16 C17 C25 C27 -138.7(5) . . . . ?
C31 O1 C28 C29 8.7(15) . . . . ?
O1 C28 C29 C30 15.9(15) . . . . ?
C28 C29 C30 C31 -31.8(15) . . . . ?
C28 O1 C31 C30 -29.2(14) . . . . ?
C29 C30 C31 O1 38.1(14) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_j1
_database_code_depnum_ccdc_archive 'CCDC 1425409'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H74 Cl6 N4 Si'
_chemical_formula_weight         1031.97

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

_cell_length_a                   22.491(2)
_cell_length_b                   24.236(2)
_cell_length_c                   10.5002(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5723.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7811
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.359
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65600
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11266
_reflns_number_gt                9269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0690P)²+2.5388P] 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_abs_structure_details 
;
 Flack x determined using 3764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11266
_refine_ls_number_parameters     603
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.87295(5) 0.61079(5) 0.39622(14) 0.0211(3) Uani 1 1 d . . . . .
Cl1 Cl 0.86323(6) 0.65469(5) 0.21175(12) 0.0312(3) Uani 1 1 d . . . . .
Cl2 Cl 0.87056(7) 0.57017(5) 0.58857(13) 0.0372(3) Uani 1 1 d . . . . .
Cl3 Cl 0.95828(5) 0.58558(5) 0.35837(15) 0.0371(3) Uani 1 1 d . . . . .
Cl4 Cl 0.71777(7) 0.36864(5) 0.17777(15) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.71885(16) 0.52731(15) 0.3196(4) 0.0174(8) Uani 1 1 d . . . . .
N2 N 0.81316(17) 0.51035(15) 0.3018(4) 0.0188(8) Uani 1 1 d . . . . .
N3 N 0.82966(17) 0.71539(15) 0.5165(4) 0.0207(8) Uani 1 1 d . . . . .
N4 N 0.91046(17) 0.75137(15) 0.5899(4) 0.0213(8) Uani 1 1 d . . . . .
C1 C 0.7587(2) 0.48965(19) 0.2837(5) 0.0212(10) Uani 1 1 d D . . . .
H1 H 0.751(3) 0.4536(15) 0.249(6) 0.044(17) Uiso 1 1 d D . . . .
C2 C 0.7488(2) 0.57450(18) 0.3604(5) 0.0207(10) Uani 1 1 d . . . . .
H2A H 0.7310 0.6077 0.3900 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8085(2) 0.56444(18) 0.3501(5) 0.0198(9) Uani 1 1 d . . . . .
C4 C 0.8674(2) 0.48168(18) 0.2693(5) 0.0220(10) Uani 1 1 d . . . . .
C5 C 0.8933(2) 0.44677(19) 0.3615(5) 0.0269(11) Uani 1 1 d . . . . .
C6 C 0.9476(2) 0.4225(2) 0.3277(6) 0.0340(13) Uani 1 1 d . . . . .
H6A H 0.9673 0.3992 0.3870 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9734(2) 0.4319(2) 0.2094(6) 0.0384(14) Uani 1 1 d . . . . .
H7A H 1.0107 0.4158 0.1895 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9450(2) 0.4642(2) 0.1210(6) 0.0364(13) Uani 1 1 d . . . . .
H8A H 0.9624 0.4689 0.0393 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8911(2) 0.4905(2) 0.1481(5) 0.0268(11) Uani 1 1 d . . . . .
C10 C 0.8587(2) 0.5224(2) 0.0448(5) 0.0318(12) Uani 1 1 d . . . . .
H10A H 0.8301 0.5480 0.0877 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8220(3) 0.4820(2) -0.0372(6) 0.0390(14) Uani 1 1 d . . . . .
H11A H 0.7961 0.4600 0.0180 0.059 Uiso 1 1 calc R U . . .
H11B H 0.8490 0.4574 -0.0837 0.059 Uiso 1 1 calc R U . . .
H11C H 0.7978 0.5028 -0.0980 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9000(3) 0.5574(3) -0.0375(6) 0.0451(15) Uani 1 1 d . . . . .
H12A H 0.9225 0.5828 0.0169 0.068 Uiso 1 1 calc R U . . .
H12B H 0.8764 0.5785 -0.0989 0.068 Uiso 1 1 calc R U . . .
H12C H 0.9277 0.5332 -0.0832 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8639(2) 0.4328(2) 0.4860(5) 0.0297(12) Uani 1 1 d . . . . .
H13A H 0.8344 0.4624 0.5057 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8299(3) 0.3775(2) 0.4732(6) 0.0414(14) Uani 1 1 d . . . . .
H14A H 0.8016 0.3800 0.4024 0.062 Uiso 1 1 calc R U . . .
H14B H 0.8083 0.3699 0.5524 0.062 Uiso 1 1 calc R U . . .
H14C H 0.8582 0.3476 0.4566 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9078(3) 0.4294(3) 0.5968(6) 0.0437(15) Uani 1 1 d . . . . .
H15A H 0.9293 0.4644 0.6044 0.066 Uiso 1 1 calc R U . . .
H15B H 0.9361 0.3994 0.5811 0.066 Uiso 1 1 calc R U . . .
H15C H 0.8860 0.4221 0.6759 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6551(2) 0.51967(19) 0.3203(5) 0.0219(10) Uani 1 1 d . . . . .
C17 C 0.6303(2) 0.4916(2) 0.4236(5) 0.0284(12) Uani 1 1 d . . . . .
C18 C 0.5687(2) 0.4836(2) 0.4208(6) 0.0386(14) Uani 1 1 d . . . . .
H18A H 0.5499 0.4650 0.4895 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5351(2) 0.5019(2) 0.3211(6) 0.0400(15) Uani 1 1 d . . . . .
H19A H 0.4935 0.4952 0.3205 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5611(2) 0.5300(2) 0.2210(6) 0.0373(13) Uani 1 1 d . . . . .
H20A H 0.5370 0.5432 0.1532 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6224(2) 0.5392(2) 0.2184(5) 0.0258(11) Uani 1 1 d . . . . .
C22 C 0.6511(3) 0.5659(2) 0.1037(5) 0.0343(13) Uani 1 1 d . . . . .
H22A H 0.6933 0.5744 0.1256 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6510(4) 0.5244(3) -0.0056(7) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.6706 0.4903 0.0221 0.098 Uiso 1 1 calc R U . . .
H23B H 0.6725 0.5399 -0.0784 0.098 Uiso 1 1 calc R U . . .
H23C H 0.6099 0.5163 -0.0305 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6206(3) 0.6197(3) 0.0662(7) 0.0552(19) Uani 1 1 d . . . . .
H24A H 0.6215 0.6453 0.1383 0.083 Uiso 1 1 calc R U . . .
H24B H 0.5792 0.6122 0.0424 0.083 Uiso 1 1 calc R U . . .
H24C H 0.6415 0.6362 -0.0064 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6666(3) 0.4691(3) 0.5321(6) 0.0434(15) Uani 1 1 d . . . . .
H25A H 0.7088 0.4806 0.5183 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6646(4) 0.4052(3) 0.5315(7) 0.072(3) Uani 1 1 d . . . . .
H26A H 0.6778 0.3915 0.4483 0.108 Uiso 1 1 calc R U . . .
H26B H 0.6238 0.3928 0.5475 0.108 Uiso 1 1 calc R U . . .
H26C H 0.6909 0.3909 0.5981 0.108 Uiso 1 1 calc R U . . .
C27 C 0.6469(3) 0.4918(3) 0.6599(6) 0.0522(17) Uani 1 1 d . . . . .
H27A H 0.6492 0.5321 0.6586 0.078 Uiso 1 1 calc R U . . .
H27B H 0.6729 0.4774 0.7270 0.078 Uiso 1 1 calc R U . . .
H27C H 0.6058 0.4804 0.6768 0.078 Uiso 1 1 calc R U . . .
C28 C 0.8523(2) 0.75820(19) 0.5823(5) 0.0232(10) Uani 1 1 d D . . . .
H28 H 0.826(2) 0.7860(18) 0.617(5) 0.036(16) Uiso 1 1 d D . . . .
C29 C 0.8757(2) 0.6792(2) 0.4829(5) 0.0222(10) Uani 1 1 d . . . . .
C30 C 0.9262(2) 0.70311(18) 0.5285(5) 0.0228(10) Uani 1 1 d . . . . .
H30A H 0.9654 0.6890 0.5196 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9519(2) 0.79199(19) 0.6391(5) 0.0261(11) Uani 1 1 d . . . . .
C32 C 0.9709(2) 0.8330(2) 0.5541(6) 0.0333(13) Uani 1 1 d . . . . .
C33 C 1.0105(2) 0.8715(2) 0.6012(7) 0.0405(15) Uani 1 1 d . . . . .
H33A H 1.0245 0.9001 0.5472 0.049 Uiso 1 1 calc R U . . .
C34 C 1.0302(3) 0.8689(2) 0.7262(7) 0.0463(17) Uani 1 1 d . . . . .
H34A H 1.0576 0.8957 0.7565 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0107(3) 0.8281(3) 0.8070(6) 0.0415(15) Uani 1 1 d . . . . .
H35A H 1.0248 0.8270 0.8922 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9703(2) 0.7881(2) 0.7652(6) 0.0341(13) Uani 1 1 d . . . . .
C37 C 0.9464(3) 0.7436(3) 0.8552(6) 0.0450(15) Uani 1 1 d . . . . .
H37A H 0.9339 0.7115 0.8016 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8916(3) 0.7646(4) 0.9244(8) 0.077(3) Uani 1 1 d . . . . .
H38A H 0.8766 0.7358 0.9814 0.115 Uiso 1 1 calc R U . . .
H38B H 0.8608 0.7742 0.8621 0.115 Uiso 1 1 calc R U . . .
H38C H 0.9020 0.7974 0.9743 0.115 Uiso 1 1 calc R U . . .
C39 C 0.9911(3) 0.7225(3) 0.9513(7) 0.0534(17) Uani 1 1 d . . . . .
H39A H 0.9725 0.6942 1.0047 0.080 Uiso 1 1 calc R U . . .
H39B H 1.0046 0.7531 1.0051 0.080 Uiso 1 1 calc R U . . .
H39C H 1.0253 0.7065 0.9065 0.080 Uiso 1 1 calc R U . . .
C40 C 0.9469(3) 0.8368(2) 0.4201(7) 0.0441(16) Uani 1 1 d . . . . .
H40A H 0.9194 0.8048 0.4073 0.053 Uiso 1 1 calc R U . . .
C41 C 0.9955(3) 0.8326(3) 0.3199(7) 0.0562(19) Uani 1 1 d . . . . .
H41A H 1.0179 0.7983 0.3325 0.084 Uiso 1 1 calc R U . . .
H41B H 1.0225 0.8642 0.3279 0.084 Uiso 1 1 calc R U . . .
H41C H 0.9776 0.8326 0.2349 0.084 Uiso 1 1 calc R U . . .
C42 C 0.9100(3) 0.8895(3) 0.4046(9) 0.065(2) Uani 1 1 d . . . . .
H42A H 0.8791 0.8907 0.4703 0.098 Uiso 1 1 calc R U . . .
H42B H 0.8914 0.8898 0.3202 0.098 Uiso 1 1 calc R U . . .
H42C H 0.9359 0.9218 0.4134 0.098 Uiso 1 1 calc R U . . .
C43 C 0.7664(2) 0.70650(19) 0.4998(5) 0.0207(10) Uani 1 1 d . . . . .
C44 C 0.7360(2) 0.6799(2) 0.5986(5) 0.0260(11) Uani 1 1 d . . . . .
C45 C 0.6753(2) 0.6701(2) 0.5777(5) 0.0302(12) Uani 1 1 d . . . . .
H45A H 0.6527 0.6518 0.6414 0.036 Uiso 1 1 calc R U . . .
C46 C 0.6480(2) 0.6862(2) 0.4681(6) 0.0351(13) Uani 1 1 d . . . . .
H46A H 0.6072 0.6779 0.4553 0.042 Uiso 1 1 calc R U . . .
C47 C 0.6790(2) 0.7146(2) 0.3751(5) 0.0294(11) Uani 1 1 d . . . . .
H47A H 0.6588 0.7265 0.3005 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7391(2) 0.72593(19) 0.3891(5) 0.0238(10) Uani 1 1 d . . . . .
C49 C 0.7712(2) 0.7633(2) 0.2948(5) 0.0317(12) Uani 1 1 d . . . . .
H49A H 0.8148 0.7558 0.3017 0.038 Uiso 1 1 calc R U . . .
C50 C 0.7524(3) 0.7532(3) 0.1573(5) 0.0386(13) Uani 1 1 d . . . . .
H50A H 0.7744 0.7782 0.1010 0.058 Uiso 1 1 calc R U . . .
H50B H 0.7096 0.7601 0.1487 0.058 Uiso 1 1 calc R U . . .
H50C H 0.7610 0.7149 0.1339 0.058 Uiso 1 1 calc R U . . .
C51 C 0.7601(3) 0.8237(2) 0.3324(6) 0.0405(14) Uani 1 1 d . . . . .
H51A H 0.7731 0.8296 0.4204 0.061 Uiso 1 1 calc R U . . .
H51B H 0.7176 0.8319 0.3254 0.061 Uiso 1 1 calc R U . . .
H51C H 0.7825 0.8480 0.2754 0.061 Uiso 1 1 calc R U . . .
C52 C 0.7636(3) 0.6687(2) 0.7269(5) 0.0366(13) Uani 1 1 d . . . . .
H52A H 0.8078 0.6695 0.7169 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7459(3) 0.6123(3) 0.7804(7) 0.0537(18) Uani 1 1 d . . . . .
H53A H 0.7577 0.5834 0.7203 0.081 Uiso 1 1 calc R U . . .
H53B H 0.7028 0.6111 0.7931 0.081 Uiso 1 1 calc R U . . .
H53C H 0.7660 0.6063 0.8620 0.081 Uiso 1 1 calc R U . . .
C54 C 0.7460(4) 0.7147(3) 0.8189(6) 0.0573(19) Uani 1 1 d . . . . .
H54A H 0.7577 0.7504 0.7832 0.086 Uiso 1 1 calc R U . . .
H54B H 0.7661 0.7090 0.9007 0.086 Uiso 1 1 calc R U . . .
H54C H 0.7028 0.7141 0.8318 0.086 Uiso 1 1 calc R U . . .
C55 C 0.6314(3) 0.8321(3) 0.5806(7) 0.0497(16) Uani 1 1 d . . . . .
H55A H 0.6720 0.8176 0.5659 0.060 Uiso 1 1 calc R U . . .
H55B H 0.6350 0.8687 0.6220 0.060 Uiso 1 1 calc R U . . .
Cl5 Cl 0.59163(8) 0.78659(7) 0.68075(19) 0.0575(5) Uani 1 1 d . . . . .
Cl6 Cl 0.59373(8) 0.83898(7) 0.4330(2) 0.0561(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C29 1.893(5) . ?
Si1 C3 1.896(5) . ?
Si1 Cl3 2.0529(18) . ?
Si1 Cl1 2.2209(19) . ?
Si1 Cl2 2.2475(19) . ?
N1 C1 1.334(6) . ?
N1 C2 1.395(6) . ?
N1 C16 1.446(6) . ?
N2 C1 1.336(6) . ?
N2 C3 1.409(6) . ?
N2 C4 1.445(6) . ?
N3 C28 1.347(6) . ?
N3 C29 1.401(6) . ?
N3 C43 1.451(6) . ?
N4 C28 1.321(6) . ?
N4 C30 1.381(6) . ?
N4 C31 1.451(6) . ?
C1 H1 0.96(3) . ?
C2 C3 1.368(6) . ?
C4 C9 1.396(7) . ?
C4 C5 1.411(7) . ?
C5 C6 1.402(7) . ?
C5 C13 1.503(8) . ?
C6 C7 1.389(9) . ?
C7 C8 1.373(9) . ?
C8 C9 1.400(7) . ?
C9 C10 1.518(8) . ?
C10 C12 1.526(8) . ?
C10 C11 1.543(8) . ?
C13 C15 1.527(8) . ?
C13 C14 1.550(7) . ?
C16 C21 1.382(7) . ?
C16 C17 1.397(7) . ?
C17 C18 1.399(7) . ?
C17 C25 1.503(8) . ?
C18 C19 1.365(9) . ?
C19 C20 1.382(9) . ?
C20 C21 1.397(7) . ?
C21 C22 1.512(8) . ?
C22 C23 1.526(9) . ?
C22 C24 1.525(8) . ?
C25 C27 1.516(9) . ?
C25 C26 1.550(9) . ?
C28 H28 0.96(3) . ?
C29 C30 1.362(7) . ?
C31 C36 1.391(8) . ?
C31 C32 1.401(8) . ?
C32 C33 1.383(8) . ?
C32 C40 1.510(9) . ?
C33 C34 1.386(10) . ?
C34 C35 1.374(10) . ?
C35 C36 1.398(8) . ?
C36 C37 1.531(9) . ?
C37 C39 1.514(9) . ?
C37 C38 1.519(9) . ?
C40 C41 1.522(10) . ?
C40 C42 1.531(9) . ?
C43 C48 1.396(7) . ?
C43 C44 1.400(7) . ?
C44 C45 1.403(7) . ?
C44 C52 1.508(8) . ?
C45 C46 1.362(8) . ?
C46 C47 1.382(8) . ?
C47 C48 1.387(7) . ?
C48 C49 1.523(7) . ?
C49 C50 1.524(8) . ?
C49 C51 1.537(8) . ?
C52 C54 1.526(9) . ?
C52 C53 1.531(8) . ?
C55 Cl5 1.768(7) . ?
C55 Cl6 1.774(7) . ?

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
C29 Si1 C3 131.8(2) . . ?
C29 Si1 Cl3 108.89(16) . . ?
C3 Si1 Cl3 119.26(15) . . ?
C29 Si1 Cl1 90.15(16) . . ?
C3 Si1 Cl1 89.19(16) . . ?
Cl3 Si1 Cl1 93.77(8) . . ?
C29 Si1 Cl2 87.28(16) . . ?
C3 Si1 Cl2 87.23(16) . . ?
Cl3 Si1 Cl2 93.79(8) . . ?
Cl1 Si1 Cl2 172.44(8) . . ?
C1 N1 C2 108.8(4) . . ?
C1 N1 C16 125.5(4) . . ?
C2 N1 C16 125.7(4) . . ?
C1 N2 C3 109.4(4) . . ?
C1 N2 C4 124.0(4) . . ?
C3 N2 C4 126.5(4) . . ?
C28 N3 C29 109.4(4) . . ?
C28 N3 C43 123.2(4) . . ?
C29 N3 C43 127.0(4) . . ?
C28 N4 C30 109.4(4) . . ?
C28 N4 C31 124.9(4) . . ?
C30 N4 C31 125.2(4) . . ?
H1 C1 N1 127(4) . . ?
H1 C1 N2 124(4) . . ?
N1 C1 N2 108.6(4) . . ?
C3 C2 N1 107.7(4) . . ?
C2 C3 N2 105.5(4) . . ?
C2 C3 Si1 128.6(3) . . ?
N2 C3 Si1 125.9(3) . . ?
C9 C4 C5 124.1(5) . . ?
C9 C4 N2 117.6(4) . . ?
C5 C4 N2 118.3(4) . . ?
C6 C5 C4 116.0(5) . . ?
C6 C5 C13 120.6(5) . . ?
C4 C5 C13 123.4(4) . . ?
C7 C6 C5 121.4(5) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C9 121.7(5) . . ?
C4 C9 C8 116.5(5) . . ?
C4 C9 C10 123.1(5) . . ?
C8 C9 C10 120.2(5) . . ?
C9 C10 C12 113.2(5) . . ?
C9 C10 C11 109.4(5) . . ?
C12 C10 C11 111.2(5) . . ?
C5 C13 C15 113.1(5) . . ?
C5 C13 C14 109.6(5) . . ?
C15 C13 C14 109.7(5) . . ?
C21 C16 C17 123.7(5) . . ?
C21 C16 N1 118.7(4) . . ?
C17 C16 N1 117.5(4) . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 C25 120.2(5) . . ?
C16 C17 C25 123.2(5) . . ?
C19 C18 C17 121.2(5) . . ?
C18 C19 C20 120.6(5) . . ?
C19 C20 C21 120.7(5) . . ?
C16 C21 C20 117.1(5) . . ?
C16 C21 C22 122.5(4) . . ?
C20 C21 C22 120.3(5) . . ?
C21 C22 C23 108.4(5) . . ?
C21 C22 C24 112.4(5) . . ?
C23 C22 C24 111.7(5) . . ?
C17 C25 C27 112.4(5) . . ?
C17 C25 C26 110.1(6) . . ?
C27 C25 C26 110.9(5) . . ?
H28 C28 N4 132(3) . . ?
H28 C28 N3 120(3) . . ?
N4 C28 N3 108.0(4) . . ?
C30 C29 N3 105.2(4) . . ?
C30 C29 Si1 124.6(4) . . ?
N3 C29 Si1 130.2(4) . . ?
C29 C30 N4 108.0(4) . . ?
C36 C31 C32 124.3(5) . . ?
C36 C31 N4 119.0(5) . . ?
C32 C31 N4 116.7(5) . . ?
C33 C32 C31 116.5(6) . . ?
C33 C32 C40 121.5(5) . . ?
C31 C32 C40 121.9(5) . . ?
C32 C33 C34 120.9(6) . . ?
C35 C34 C33 121.0(5) . . ?
C34 C35 C36 120.8(6) . . ?
C31 C36 C35 116.5(6) . . ?
C31 C36 C37 122.0(5) . . ?
C35 C36 C37 121.5(5) . . ?
C39 C37 C38 109.4(6) . . ?
C39 C37 C36 114.6(5) . . ?
C38 C37 C36 110.1(6) . . ?
C32 C40 C41 112.5(5) . . ?
C32 C40 C42 110.1(6) . . ?
C41 C40 C42 111.8(6) . . ?
C48 C43 C44 124.0(4) . . ?
C48 C43 N3 118.8(4) . . ?
C44 C43 N3 117.3(4) . . ?
C43 C44 C45 115.9(5) . . ?
C43 C44 C52 122.9(4) . . ?
C45 C44 C52 120.7(5) . . ?
C46 C45 C44 121.5(5) . . ?
C45 C46 C47 120.8(5) . . ?
C46 C47 C48 121.0(5) . . ?
C47 C48 C43 116.7(5) . . ?
C47 C48 C49 120.7(5) . . ?
C43 C48 C49 122.2(4) . . ?
C48 C49 C50 112.9(5) . . ?
C48 C49 C51 108.8(4) . . ?
C50 C49 C51 110.5(5) . . ?
C44 C52 C54 109.2(5) . . ?
C44 C52 C53 112.4(5) . . ?
C54 C52 C53 110.6(5) . . ?
Cl5 C55 Cl6 109.6(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
C2 N1 C1 H1 -178(5) . . . . ?
C16 N1 C1 H1 4(5) . . . . ?
C2 N1 C1 N2 1.1(5) . . . . ?
C16 N1 C1 N2 -177.0(4) . . . . ?
C3 N2 C1 H1 178(5) . . . . ?
C4 N2 C1 H1 1(5) . . . . ?
C3 N2 C1 N1 -0.9(5) . . . . ?
C4 N2 C1 N1 -177.8(4) . . . . ?
C1 N1 C2 C3 -0.8(5) . . . . ?
C16 N1 C2 C3 177.2(4) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
N1 C2 C3 Si1 -177.4(3) . . . . ?
C1 N2 C3 C2 0.4(5) . . . . ?
C4 N2 C3 C2 177.2(4) . . . . ?
C1 N2 C3 Si1 178.1(4) . . . . ?
C4 N2 C3 Si1 -5.1(7) . . . . ?
C29 Si1 C3 C2 7.1(6) . . . . ?
Cl3 Si1 C3 C2 -176.2(4) . . . . ?
Cl1 Si1 C3 C2 -82.3(5) . . . . ?
Cl2 Si1 C3 C2 91.0(5) . . . . ?
C29 Si1 C3 N2 -170.0(4) . . . . ?
Cl3 Si1 C3 N2 6.6(5) . . . . ?
Cl1 Si1 C3 N2 100.5(4) . . . . ?
Cl2 Si1 C3 N2 -86.2(4) . . . . ?
C1 N2 C4 C9 91.4(5) . . . . ?
C3 N2 C4 C9 -85.0(6) . . . . ?
C1 N2 C4 C5 -88.8(6) . . . . ?
C3 N2 C4 C5 94.8(6) . . . . ?
C9 C4 C5 C6 3.3(7) . . . . ?
N2 C4 C5 C6 -176.4(4) . . . . ?
C9 C4 C5 C13 -173.1(4) . . . . ?
N2 C4 C5 C13 7.2(7) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C13 C5 C6 C7 175.4(5) . . . . ?
C5 C6 C7 C8 -1.7(8) . . . . ?
C6 C7 C8 C9 2.6(8) . . . . ?
C5 C4 C9 C8 -2.5(7) . . . . ?
N2 C4 C9 C8 177.2(4) . . . . ?
C5 C4 C9 C10 172.1(5) . . . . ?
N2 C4 C9 C10 -8.2(7) . . . . ?
C7 C8 C9 C4 -0.6(7) . . . . ?
C7 C8 C9 C10 -175.3(5) . . . . ?
C4 C9 C10 C12 143.5(5) . . . . ?
C8 C9 C10 C12 -42.2(7) . . . . ?
C4 C9 C10 C11 -91.9(6) . . . . ?
C8 C9 C10 C11 82.5(6) . . . . ?
C6 C5 C13 C15 41.6(6) . . . . ?
C4 C5 C13 C15 -142.1(5) . . . . ?
C6 C5 C13 C14 -81.1(6) . . . . ?
C4 C5 C13 C14 95.1(6) . . . . ?
C1 N1 C16 C21 -97.5(6) . . . . ?
C2 N1 C16 C21 84.7(6) . . . . ?
C1 N1 C16 C17 81.0(6) . . . . ?
C2 N1 C16 C17 -96.7(6) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
N1 C16 C17 C18 -178.5(4) . . . . ?
C21 C16 C17 C25 178.1(5) . . . . ?
N1 C16 C17 C25 -0.3(7) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C25 C17 C18 C19 -177.6(5) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C21 1.4(9) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
N1 C16 C21 C20 178.6(4) . . . . ?
C17 C16 C21 C22 -175.7(5) . . . . ?
N1 C16 C21 C22 2.8(7) . . . . ?
C19 C20 C21 C16 -0.8(8) . . . . ?
C19 C20 C21 C22 175.1(5) . . . . ?
C16 C21 C22 C23 103.6(6) . . . . ?
C20 C21 C22 C23 -72.2(7) . . . . ?
C16 C21 C22 C24 -132.5(6) . . . . ?
C20 C21 C22 C24 51.8(7) . . . . ?
C18 C17 C25 C27 -59.0(7) . . . . ?
C16 C17 C25 C27 122.9(6) . . . . ?
C18 C17 C25 C26 65.1(7) . . . . ?
C16 C17 C25 C26 -113.0(6) . . . . ?
C30 N4 C28 H28 177(5) . . . . ?
C31 N4 C28 H28 -11(5) . . . . ?
C30 N4 C28 N3 -0.3(5) . . . . ?
C31 N4 C28 N3 171.8(4) . . . . ?
C29 N3 C28 H28 -176(4) . . . . ?
C43 N3 C28 H28 -3(4) . . . . ?
C29 N3 C28 N4 1.1(5) . . . . ?
C43 N3 C28 N4 174.0(4) . . . . ?
C28 N3 C29 C30 -1.5(5) . . . . ?
C43 N3 C29 C30 -174.1(4) . . . . ?
C28 N3 C29 Si1 177.4(4) . . . . ?
C43 N3 C29 Si1 4.9(7) . . . . ?
C3 Si1 C29 C30 168.1(4) . . . . ?
Cl3 Si1 C29 C30 -8.9(5) . . . . ?
Cl1 Si1 C29 C30 -102.9(4) . . . . ?
Cl2 Si1 C29 C30 84.2(4) . . . . ?
C3 Si1 C29 N3 -10.7(6) . . . . ?
Cl3 Si1 C29 N3 172.4(4) . . . . ?
Cl1 Si1 C29 N3 78.3(5) . . . . ?
Cl2 Si1 C29 N3 -94.5(5) . . . . ?
N3 C29 C30 N4 1.3(5) . . . . ?
Si1 C29 C30 N4 -177.7(3) . . . . ?
C28 N4 C30 C29 -0.7(6) . . . . ?
C31 N4 C30 C29 -172.7(5) . . . . ?
C28 N4 C31 C36 96.7(6) . . . . ?
C30 N4 C31 C36 -92.5(6) . . . . ?
C28 N4 C31 C32 -83.5(6) . . . . ?
C30 N4 C31 C32 87.3(6) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
N4 C31 C32 C33 -179.8(4) . . . . ?
C36 C31 C32 C40 -176.8(5) . . . . ?
N4 C31 C32 C40 3.4(7) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C40 C32 C33 C34 177.1(5) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C32 C31 C36 C35 -0.4(8) . . . . ?
N4 C31 C36 C35 179.4(4) . . . . ?
C32 C31 C36 C37 177.8(5) . . . . ?
N4 C31 C36 C37 -2.3(8) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
C34 C35 C36 C37 -177.8(5) . . . . ?
C31 C36 C37 C39 145.5(6) . . . . ?
C35 C36 C37 C39 -36.4(8) . . . . ?
C31 C36 C37 C38 -90.6(7) . . . . ?
C35 C36 C37 C38 87.5(7) . . . . ?
C33 C32 C40 C41 61.9(7) . . . . ?
C31 C32 C40 C41 -121.4(6) . . . . ?
C33 C32 C40 C42 -63.6(7) . . . . ?
C31 C32 C40 C42 113.1(6) . . . . ?
C28 N3 C43 C48 95.5(6) . . . . ?
C29 N3 C43 C48 -92.9(6) . . . . ?
C28 N3 C43 C44 -83.0(6) . . . . ?
C29 N3 C43 C44 88.6(6) . . . . ?
C48 C43 C44 C45 3.9(7) . . . . ?
N3 C43 C44 C45 -177.8(4) . . . . ?
C48 C43 C44 C52 -168.2(5) . . . . ?
N3 C43 C44 C52 10.1(7) . . . . ?
C43 C44 C45 C46 -0.6(7) . . . . ?
C52 C44 C45 C46 171.7(5) . . . . ?
C44 C45 C46 C47 -2.2(8) . . . . ?
C45 C46 C47 C48 2.0(8) . . . . ?
C46 C47 C48 C43 1.0(7) . . . . ?
C46 C47 C48 C49 -172.3(5) . . . . ?
C44 C43 C48 C47 -4.1(7) . . . . ?
N3 C43 C48 C47 177.6(4) . . . . ?
C44 C43 C48 C49 169.1(5) . . . . ?
N3 C43 C48 C49 -9.2(7) . . . . ?
C47 C48 C49 C50 -40.6(7) . . . . ?
C43 C48 C49 C50 146.5(5) . . . . ?
C47 C48 C49 C51 82.4(6) . . . . ?
C43 C48 C49 C51 -90.5(6) . . . . ?
C43 C44 C52 C54 95.9(6) . . . . ?
C45 C44 C52 C54 -75.9(6) . . . . ?
C43 C44 C52 C53 -141.1(6) . . . . ?
C45 C44 C52 C53 47.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl4 0.96(3) 2.32(3) 3.269(5) 171(5) .
C28 H28 Cl4 0.96(3) 2.32(3) 3.264(5) 165(5) 3_655

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

