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

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

data_160623a
_database_code_depnum_ccdc_archive 'CCDC 1517337'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-11-08 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            'C55 H64 Cl2 N2 O4 Si2'
_chemical_formula_weight         944.16

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      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                   10.8960(15)
_cell_length_b                   16.695(2)
_cell_length_c                   17.021(2)
_cell_angle_alpha                67.382(3)
_cell_angle_beta                 72.653(3)
_cell_angle_gamma                83.435(3)
_cell_volume                     2728.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4625
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15882
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.321
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10070
_reflns_number_gt                6685
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10070
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.3307
_refine_ls_wR_factor_gt          0.2844
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_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
C1 C 0.9807(4) 0.6238(3) 0.2911(3) 0.0511(10) Uani 1 1 d . . . . .
C2 C 1.0935(5) 0.6634(3) 0.2294(4) 0.0751(15) Uani 1 1 d . . . . .
H2 H 1.0876 0.7118 0.1799 0.090 Uiso 1 1 calc R U . . .
C3 C 1.2156(6) 0.6333(4) 0.2389(6) 0.096(2) Uani 1 1 d . . . . .
H3 H 1.2893 0.6612 0.1964 0.115 Uiso 1 1 calc R U . . .
C4 C 1.2246(6) 0.5634(5) 0.3106(5) 0.088(2) Uani 1 1 d . . . . .
H4 H 1.3054 0.5439 0.3180 0.105 Uiso 1 1 calc R U . . .
C5 C 1.1159(7) 0.5197(5) 0.3739(4) 0.090(2) Uani 1 1 d . . . . .
H5 H 1.1230 0.4706 0.4225 0.108 Uiso 1 1 calc R U . . .
C6 C 0.9982(5) 0.5506(4) 0.3628(3) 0.0763(16) Uani 1 1 d . . . . .
H6 H 0.9255 0.5214 0.4054 0.092 Uiso 1 1 calc R U . . .
C7 C 0.7541(4) 0.5974(3) 0.2351(3) 0.0496(10) Uani 1 1 d . . . . .
C8 C 0.8163(5) 0.5221(3) 0.2286(4) 0.0667(13) Uani 1 1 d . . . . .
H8 H 0.8901 0.5047 0.2476 0.080 Uiso 1 1 calc R U . . .
C9 C 0.7710(6) 0.4722(4) 0.1943(4) 0.0796(16) Uani 1 1 d . . . . .
H9 H 0.8170 0.4236 0.1878 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6600(6) 0.4935(4) 0.1703(4) 0.0819(17) Uani 1 1 d . . . . .
H10 H 0.6279 0.4584 0.1498 0.098 Uiso 1 1 calc R U . . .
C11 C 0.5956(6) 0.5673(4) 0.1767(4) 0.0807(17) Uani 1 1 d . . . . .
H11 H 0.5196 0.5822 0.1602 0.097 Uiso 1 1 calc R U . . .
C12 C 0.6414(5) 0.6184(3) 0.2065(4) 0.0695(14) Uani 1 1 d . . . . .
H12 H 0.5973 0.6690 0.2083 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7083(5) 0.6760(3) 0.3840(3) 0.0656(13) Uani 1 1 d . . . . .
C14 C 0.5948(8) 0.7347(6) 0.3615(4) 0.136(4) Uani 1 1 d . . . . .
H14A H 0.5411 0.7055 0.3453 0.203 Uiso 1 1 calc R U . . .
H14B H 0.6267 0.7876 0.3129 0.203 Uiso 1 1 calc R U . . .
H14C H 0.5457 0.7478 0.4122 0.203 Uiso 1 1 calc R U . . .
C15 C 0.7841(8) 0.7142(5) 0.4243(5) 0.116(3) Uani 1 1 d . . . . .
H15A H 0.8077 0.7730 0.3859 0.175 Uiso 1 1 calc R U . . .
H15B H 0.8603 0.6804 0.4311 0.175 Uiso 1 1 calc R U . . .
H15C H 0.7317 0.7131 0.4812 0.175 Uiso 1 1 calc R U . . .
C16 C 0.6571(7) 0.5868(4) 0.4509(4) 0.102(2) Uani 1 1 d . . . . .
H16A H 0.6107 0.5915 0.5066 0.153 Uiso 1 1 calc R U . . .
H16B H 0.7277 0.5474 0.4588 0.153 Uiso 1 1 calc R U . . .
H16C H 0.6007 0.5656 0.4294 0.153 Uiso 1 1 calc R U . . .
C17 C 0.8945(4) 0.7970(2) 0.1168(2) 0.0414(9) Uani 1 1 d . . . . .
H17 H 0.9133 0.7575 0.0884 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9278(3) 0.8784(2) 0.0702(2) 0.0332(8) Uani 1 1 d . . . . .
C19 C 0.8982(3) 0.9480(2) 0.1091(3) 0.0364(8) Uani 1 1 d . . . . .
H19A H 0.8256 0.9816 0.0914 0.044 Uiso 1 1 calc R U . . .
H19B H 0.8721 0.9203 0.1731 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9926(4) 1.0968(2) 0.0268(2) 0.0369(8) Uani 1 1 d . . . . .
H20A H 1.0178 1.1342 0.0510 0.044 Uiso 1 1 calc R U . . .
H20B H 0.9028 1.1085 0.0283 0.044 Uiso 1 1 calc R U . . .
C21 C 1.1110(3) 0.9774(2) 0.1153(2) 0.0329(8) Uani 1 1 d . . . . .
C22 C 1.2195(4) 1.0290(2) 0.0845(3) 0.0421(9) Uani 1 1 d . . . . .
H22 H 1.2190 1.0853 0.0437 0.051 Uiso 1 1 calc R U . . .
C23 C 1.3298(4) 0.9982(3) 0.1134(3) 0.0439(9) Uani 1 1 d . . . . .
H23 H 1.4006 1.0344 0.0924 0.053 Uiso 1 1 calc R U . . .
C24 C 1.3336(4) 0.9147(3) 0.1726(2) 0.0400(9) Uani 1 1 d . . . . .
C25 C 1.2248(4) 0.8636(3) 0.2060(3) 0.0477(10) Uani 1 1 d . . . . .
H25 H 1.2251 0.8080 0.2481 0.057 Uiso 1 1 calc R U . . .
C26 C 1.1152(4) 0.8936(3) 0.1781(3) 0.0434(9) Uani 1 1 d . . . . .
H26 H 1.0436 0.8577 0.2012 0.052 Uiso 1 1 calc R U . . .
C27 C 1.5586(4) 0.9198(3) 0.1529(3) 0.0632(13) Uani 1 1 d . . . . .
H27A H 1.5740 0.9298 0.0914 0.095 Uiso 1 1 calc R U . . .
H27B H 1.6260 0.8842 0.1746 0.095 Uiso 1 1 calc R U . . .
H27C H 1.5568 0.9743 0.1600 0.095 Uiso 1 1 calc R U . . .
C28 C 0.3714(4) 0.2306(2) 0.0995(2) 0.0389(8) Uani 1 1 d . . . . .
C29 C 0.3924(4) 0.2384(3) 0.0116(3) 0.0452(9) Uani 1 1 d . . . . .
H29 H 0.3280 0.2625 -0.0162 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5058(4) 0.2113(3) -0.0360(3) 0.0557(11) Uani 1 1 d . . . . .
H30 H 0.5165 0.2174 -0.0943 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6031(4) 0.1750(3) 0.0051(3) 0.0573(11) Uani 1 1 d . . . . .
H31 H 0.6801 0.1575 -0.0259 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5839(4) 0.1654(3) 0.0920(3) 0.0557(11) Uani 1 1 d . . . . .
H32 H 0.6480 0.1405 0.1199 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4703(4) 0.1924(3) 0.1385(3) 0.0511(10) Uani 1 1 d . . . . .
H33 H 0.4596 0.1848 0.1972 0.061 Uiso 1 1 calc R U . . .
C34 C 0.0847(4) 0.2874(3) 0.1151(3) 0.0435(9) Uani 1 1 d . . . . .
C35 C -0.0305(4) 0.2409(3) 0.1696(3) 0.0508(10) Uani 1 1 d . . . . .
H35 H -0.0332 0.2008 0.2261 0.061 Uiso 1 1 calc R U . . .
C36 C -0.1383(5) 0.2548(3) 0.1397(4) 0.0625(12) Uani 1 1 d . . . . .
H36 H -0.2124 0.2226 0.1755 0.075 Uiso 1 1 calc R U . . .
C37 C -0.1375(5) 0.3156(4) 0.0576(4) 0.0693(14) Uani 1 1 d . . . . .
H37 H -0.2118 0.3261 0.0390 0.083 Uiso 1 1 calc R U . . .
C38 C -0.0281(5) 0.3604(4) 0.0036(4) 0.0684(14) Uani 1 1 d . . . . .
H38 H -0.0268 0.4005 -0.0526 0.082 Uiso 1 1 calc R U . . .
C39 C 0.0809(5) 0.3462(3) 0.0326(3) 0.0583(12) Uani 1 1 d . . . . .
H39 H 0.1549 0.3776 -0.0051 0.070 Uiso 1 1 calc R U . . .
C40 C 0.2578(4) 0.3761(3) 0.1726(3) 0.0556(11) Uani 1 1 d . . . . .
C41 C 0.3464(6) 0.3596(4) 0.2306(5) 0.0862(18) Uani 1 1 d . . . . .
H41A H 0.3547 0.4117 0.2400 0.129 Uiso 1 1 calc R U . . .
H41B H 0.4294 0.3425 0.2021 0.129 Uiso 1 1 calc R U . . .
H41C H 0.3114 0.3142 0.2866 0.129 Uiso 1 1 calc R U . . .
C42 C 0.3216(8) 0.4446(4) 0.0791(4) 0.109(2) Uani 1 1 d . . . . .
H42A H 0.2703 0.4510 0.0399 0.163 Uiso 1 1 calc R U . . .
H42B H 0.4062 0.4253 0.0560 0.163 Uiso 1 1 calc R U . . .
H42C H 0.3273 0.4993 0.0840 0.163 Uiso 1 1 calc R U . . .
C43 C 0.1317(6) 0.4134(4) 0.2137(5) 0.093(2) Uani 1 1 d . . . . .
H43A H 0.1497 0.4604 0.2278 0.140 Uiso 1 1 calc R U . . .
H43B H 0.0850 0.3689 0.2667 0.140 Uiso 1 1 calc R U . . .
H43C H 0.0810 0.4343 0.1723 0.140 Uiso 1 1 calc R U . . .
C44 C 0.1704(4) 0.1158(3) 0.2960(2) 0.0421(9) Uani 1 1 d . . . . .
H44 H 0.2050 0.0871 0.2570 0.051 Uiso 1 1 calc R U . . .
C45 C 0.1104(3) 0.0704(2) 0.3788(2) 0.0370(8) Uani 1 1 d . . . . .
C46 C 0.0450(4) 0.1147(3) 0.4432(2) 0.0435(9) Uani 1 1 d . . . . .
H46A H 0.0958 0.1650 0.4289 0.052 Uiso 1 1 calc R U . . .
H46B H -0.0380 0.1356 0.4334 0.052 Uiso 1 1 calc R U . . .
C47 C -0.1035(4) 0.0268(3) 0.5878(2) 0.0421(9) Uani 1 1 d . . . . .
H47A H -0.1618 0.0510 0.5511 0.050 Uiso 1 1 calc R U . . .
H47B H -0.1334 0.0448 0.6382 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1251(4) 0.0462(2) 0.5753(2) 0.0365(8) Uani 1 1 d . . . . .
C49 C 0.2513(4) 0.0696(3) 0.5255(3) 0.0480(10) Uani 1 1 d . . . . .
H49 H 0.2692 0.0977 0.4644 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3511(4) 0.0520(3) 0.5647(3) 0.0575(11) Uani 1 1 d . . . . .
H50 H 0.4345 0.0688 0.5299 0.069 Uiso 1 1 calc R U . . .
C51 C 0.3274(5) 0.0099(3) 0.6547(3) 0.0543(11) Uani 1 1 d . . . . .
C52 C 0.2036(4) -0.0140(3) 0.7061(3) 0.0508(10) Uani 1 1 d . . . . .
H52 H 0.1873 -0.0421 0.7671 0.061 Uiso 1 1 calc R U . . .
C53 C 0.1034(4) 0.0033(3) 0.6679(3) 0.0446(9) Uani 1 1 d . . . . .
H53 H 0.0204 -0.0134 0.7036 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5444(5) 0.0236(5) 0.6521(4) 0.0832(18) Uani 1 1 d . . . . .
H54A H 0.5817 -0.0020 0.6084 0.125 Uiso 1 1 calc R U . . .
H54B H 0.5968 0.0102 0.6919 0.125 Uiso 1 1 calc R U . . .
H54C H 0.5396 0.0853 0.6232 0.125 Uiso 1 1 calc R U . . .
C55 C 0.7345(9) 0.2435(7) 0.4651(5) 0.144(4) Uani 1 1 d . . . . .
H55A H 0.6712 0.2191 0.5219 0.173 Uiso 1 1 calc R U . . .
H55B H 0.7996 0.1988 0.4643 0.173 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6488(14) 0.2382(10) 0.3849(10) 0.579(8) Uiso 1 1 d . . . . .
Cl2 Cl 0.8041(14) 0.3131(10) 0.4787(10) 0.589(9) Uiso 1 1 d . . . . .
N1 N 1.0041(3) 1.00779(18) 0.08355(19) 0.0344(7) Uani 1 1 d . . . . .
N2 N 0.0246(3) 0.0632(2) 0.5367(2) 0.0419(8) Uani 1 1 d . . . . .
O1 O 1.4381(3) 0.8768(2) 0.2018(2) 0.0557(8) Uani 1 1 d . . . . .
O2 O 0.4200(4) -0.0101(3) 0.7000(3) 0.0838(12) Uani 1 1 d . . . . .
O3 O 0.1834(3) 0.20453(17) 0.26538(17) 0.0455(7) Uani 1 1 d . . . . .
O4 O 0.8321(3) 0.76731(17) 0.20708(19) 0.0529(8) Uani 1 1 d . . . . .
Si1 Si 0.81929(11) 0.66600(7) 0.27881(7) 0.0449(3) Uani 1 1 d . . . . .
Si2 Si 0.22532(10) 0.27354(7) 0.16128(7) 0.0390(3) 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
C1 C2 1.390(7) . ?
C1 C6 1.399(6) . ?
C1 Si1 1.860(5) . ?
C2 C3 1.401(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(6) . ?
C7 C12 1.413(6) . ?
C7 Si1 1.877(5) . ?
C8 C9 1.385(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.347(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C16 1.527(8) . ?
C13 C14 1.533(8) . ?
C13 C15 1.534(9) . ?
C13 Si1 1.895(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.312(5) . ?
C17 O4 1.392(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.507(5) . ?
C18 C20 1.533(5) 2_775 ?
C19 N1 1.465(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N1 1.444(4) . ?
C20 C18 1.533(5) 2_775 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.389(5) . ?
C21 N1 1.391(4) . ?
C21 C26 1.402(5) . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 O1 1.369(4) . ?
C24 C25 1.383(6) . ?
C25 C26 1.387(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O1 1.426(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.397(6) . ?
C28 C29 1.402(6) . ?
C28 Si2 1.864(4) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.379(6) . ?
C34 C35 1.419(6) . ?
C34 Si2 1.875(4) . ?
C35 C36 1.377(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.359(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.510(7) . ?
C40 C43 1.526(7) . ?
C40 C42 1.564(7) . ?
C40 Si2 1.878(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.316(5) . ?
C44 O3 1.377(5) . ?
C44 H44 0.9300 . ?
C45 C47 1.502(5) 2_556 ?
C45 C46 1.514(5) . ?
C46 N2 1.449(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N2 1.462(5) . ?
C47 C45 1.502(5) 2_556 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N2 1.387(5) . ?
C48 C49 1.391(5) . ?
C48 C53 1.416(5) . ?
C49 C50 1.387(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.373(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.376(6) . ?
C51 O2 1.382(5) . ?
C52 C53 1.380(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 O2 1.408(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 Cl2 1.578(15) . ?
C55 Cl1 1.901(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
O3 Si2 1.656(3) . ?
O4 Si1 1.654(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 115.0(5) . . ?
C2 C1 Si1 122.1(4) . . ?
C6 C1 Si1 122.9(4) . . ?
C1 C2 C3 122.6(5) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C1 123.8(6) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
C8 C7 C12 115.7(4) . . ?
C8 C7 Si1 120.9(3) . . ?
C12 C7 Si1 123.3(3) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 122.1(5) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C16 C13 C14 109.1(6) . . ?
C16 C13 C15 108.9(5) . . ?
C14 C13 C15 110.9(6) . . ?
C16 C13 Si1 110.2(4) . . ?
C14 C13 Si1 108.9(4) . . ?
C15 C13 Si1 108.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 O4 122.6(3) . . ?
C18 C17 H17 118.7 . . ?
O4 C17 H17 118.7 . . ?
C17 C18 C19 123.0(3) . . ?
C17 C18 C20 118.6(3) . 2_775 ?
C19 C18 C20 118.3(3) . 2_775 ?
N1 C19 C18 115.4(3) . . ?
N1 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N1 C20 C18 115.6(3) . 2_775 ?
N1 C20 H20A 108.4 . . ?
C18 C20 H20A 108.4 2_775 . ?
N1 C20 H20B 108.4 . . ?
C18 C20 H20B 108.4 2_775 . ?
H20A C20 H20B 107.4 . . ?
C22 C21 N1 120.9(3) . . ?
C22 C21 C26 117.2(3) . . ?
N1 C21 C26 121.8(3) . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O1 C24 C23 125.0(3) . . ?
O1 C24 C25 116.3(3) . . ?
C23 C24 C25 118.7(3) . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 116.3(4) . . ?
C33 C28 Si2 120.5(3) . . ?
C29 C28 Si2 123.1(3) . . ?
C30 C29 C28 122.6(4) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C39 C34 C35 116.3(4) . . ?
C39 C34 Si2 124.1(3) . . ?
C35 C34 Si2 119.3(3) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 122.7(5) . . ?
C34 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C41 C40 C43 108.7(5) . . ?
C41 C40 C42 108.8(5) . . ?
C43 C40 C42 108.6(5) . . ?
C41 C40 Si2 111.2(3) . . ?
C43 C40 Si2 109.8(3) . . ?
C42 C40 Si2 109.6(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O3 121.8(4) . . ?
C45 C44 H44 119.1 . . ?
O3 C44 H44 119.1 . . ?
C44 C45 C47 121.0(3) . 2_556 ?
C44 C45 C46 121.0(4) . . ?
C47 C45 C46 118.0(3) 2_556 . ?
N2 C46 C45 117.0(3) . . ?
N2 C46 H46A 108.0 . . ?
C45 C46 H46A 108.0 . . ?
N2 C46 H46B 108.0 . . ?
C45 C46 H46B 108.0 . . ?
H46A C46 H46B 107.3 . . ?
N2 C47 C45 114.7(3) . 2_556 ?
N2 C47 H47A 108.6 . . ?
C45 C47 H47A 108.6 2_556 . ?
N2 C47 H47B 108.6 . . ?
C45 C47 H47B 108.6 2_556 . ?
H47A C47 H47B 107.6 . . ?
N2 C48 C49 122.1(3) . . ?
N2 C48 C53 121.1(3) . . ?
C49 C48 C53 116.8(4) . . ?
C50 C49 C48 121.7(4) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.6(4) . . ?
C50 C51 O2 124.6(4) . . ?
C52 C51 O2 115.7(4) . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C48 121.0(4) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
O2 C54 H54A 109.5 . . ?
O2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2 C55 Cl1 138.5(10) . . ?
Cl2 C55 H55A 102.5 . . ?
Cl1 C55 H55A 102.5 . . ?
Cl2 C55 H55B 102.5 . . ?
Cl1 C55 H55B 102.5 . . ?
H55A C55 H55B 104.9 . . ?
C21 N1 C20 122.4(3) . . ?
C21 N1 C19 119.3(3) . . ?
C20 N1 C19 118.3(3) . . ?
C48 N2 C46 120.8(3) . . ?
C48 N2 C47 121.2(3) . . ?
C46 N2 C47 117.9(3) . . ?
C24 O1 C27 116.7(3) . . ?
C51 O2 C54 117.6(4) . . ?
C44 O3 Si2 128.0(2) . . ?
C17 O4 Si1 127.6(2) . . ?
O4 Si1 C1 109.74(19) . . ?
O4 Si1 C7 108.81(17) . . ?
C1 Si1 C7 108.31(18) . . ?
O4 Si1 C13 102.93(19) . . ?
C1 Si1 C13 112.5(2) . . ?
C7 Si1 C13 114.4(2) . . ?
O3 Si2 C28 108.40(16) . . ?
O3 Si2 C34 108.13(16) . . ?
C28 Si2 C34 113.25(17) . . ?
O3 Si2 C40 102.75(18) . . ?
C28 Si2 C40 112.69(19) . . ?
C34 Si2 C40 111.0(2) . . ?

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
C6 C1 C2 C3 -1.0(8) . . . . ?
Si1 C1 C2 C3 178.6(5) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?
C3 C4 C5 C6 -1.5(10) . . . . ?
C4 C5 C6 C1 0.3(9) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
Si1 C1 C6 C5 -178.7(5) . . . . ?
C12 C7 C8 C9 1.3(8) . . . . ?
Si1 C7 C8 C9 -178.3(4) . . . . ?
C7 C8 C9 C10 -3.4(9) . . . . ?
C8 C9 C10 C11 2.8(9) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C7 -2.1(9) . . . . ?
C8 C7 C12 C11 1.5(8) . . . . ?
Si1 C7 C12 C11 -179.0(4) . . . . ?
O4 C17 C18 C19 -1.9(6) . . . . ?
O4 C17 C18 C20 174.3(3) . . . 2_775 ?
C17 C18 C19 N1 135.6(4) . . . . ?
C20 C18 C19 N1 -40.6(4) 2_775 . . . ?
N1 C21 C22 C23 -177.6(3) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C22 C23 C24 O1 176.7(4) . . . . ?
C22 C23 C24 C25 -3.1(6) . . . . ?
O1 C24 C25 C26 -176.9(4) . . . . ?
C23 C24 C25 C26 2.9(6) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C22 C21 C26 C25 -1.5(6) . . . . ?
N1 C21 C26 C25 177.3(3) . . . . ?
C33 C28 C29 C30 -1.1(6) . . . . ?
Si2 C28 C29 C30 175.5(3) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C28 -0.4(7) . . . . ?
C29 C28 C33 C32 1.3(6) . . . . ?
Si2 C28 C33 C32 -175.4(3) . . . . ?
C39 C34 C35 C36 0.5(6) . . . . ?
Si2 C34 C35 C36 175.0(3) . . . . ?
C34 C35 C36 C37 -1.9(7) . . . . ?
C35 C36 C37 C38 2.6(7) . . . . ?
C36 C37 C38 C39 -1.7(8) . . . . ?
C35 C34 C39 C38 0.4(7) . . . . ?
Si2 C34 C39 C38 -173.9(4) . . . . ?
C37 C38 C39 C34 0.3(8) . . . . ?
O3 C44 C45 C47 -176.7(3) . . . 2_556 ?
O3 C44 C45 C46 4.1(6) . . . . ?
C44 C45 C46 N2 -157.3(4) . . . . ?
C47 C45 C46 N2 23.3(5) 2_556 . . . ?
N2 C48 C49 C50 -179.7(4) . . . . ?
C53 C48 C49 C50 -0.2(6) . . . . ?
C48 C49 C50 C51 0.6(7) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C49 C50 C51 O2 -179.7(4) . . . . ?
C50 C51 C52 C53 0.5(7) . . . . ?
O2 C51 C52 C53 179.6(4) . . . . ?
C51 C52 C53 C48 -0.2(6) . . . . ?
N2 C48 C53 C52 179.5(4) . . . . ?
C49 C48 C53 C52 0.0(6) . . . . ?
C22 C21 N1 C20 -8.4(5) . . . . ?
C26 C21 N1 C20 172.8(3) . . . . ?
C22 C21 N1 C19 172.3(3) . . . . ?
C26 C21 N1 C19 -6.4(5) . . . . ?
C18 C20 N1 C21 76.4(4) 2_775 . . . ?
C18 C20 N1 C19 -104.3(4) 2_775 . . . ?
C18 C19 N1 C21 -69.4(4) . . . . ?
C18 C19 N1 C20 111.3(3) . . . . ?
C49 C48 N2 C46 -6.8(5) . . . . ?
C53 C48 N2 C46 173.7(3) . . . . ?
C49 C48 N2 C47 170.6(4) . . . . ?
C53 C48 N2 C47 -8.9(5) . . . . ?
C45 C46 N2 C48 77.2(5) . . . . ?
C45 C46 N2 C47 -100.4(4) . . . . ?
C45 C47 N2 C48 -64.5(4) 2_556 . . . ?
C45 C47 N2 C46 113.1(4) 2_556 . . . ?
C23 C24 O1 C27 -14.6(6) . . . . ?
C25 C24 O1 C27 165.2(4) . . . . ?
C50 C51 O2 C54 7.7(7) . . . . ?
C52 C51 O2 C54 -171.4(4) . . . . ?
C45 C44 O3 Si2 -165.0(3) . . . . ?
C18 C17 O4 Si1 -162.1(3) . . . . ?
C17 O4 Si1 C1 65.6(4) . . . . ?
C17 O4 Si1 C7 -52.7(4) . . . . ?
C17 O4 Si1 C13 -174.4(4) . . . . ?
C2 C1 Si1 O4 -17.5(5) . . . . ?
C6 C1 Si1 O4 162.0(4) . . . . ?
C2 C1 Si1 C7 101.1(4) . . . . ?
C6 C1 Si1 C7 -79.3(4) . . . . ?
C2 C1 Si1 C13 -131.5(4) . . . . ?
C6 C1 Si1 C13 48.1(5) . . . . ?
C8 C7 Si1 O4 127.7(4) . . . . ?
C12 C7 Si1 O4 -51.8(4) . . . . ?
C8 C7 Si1 C1 8.5(5) . . . . ?
C12 C7 Si1 C1 -171.1(4) . . . . ?
C8 C7 Si1 C13 -117.8(4) . . . . ?
C12 C7 Si1 C13 62.6(4) . . . . ?
C16 C13 Si1 O4 165.1(4) . . . . ?
C14 C13 Si1 O4 45.5(6) . . . . ?
C15 C13 Si1 O4 -75.6(4) . . . . ?
C16 C13 Si1 C1 -76.8(5) . . . . ?
C14 C13 Si1 C1 163.6(5) . . . . ?
C15 C13 Si1 C1 42.5(5) . . . . ?
C16 C13 Si1 C7 47.3(5) . . . . ?
C14 C13 Si1 C7 -72.3(6) . . . . ?
C15 C13 Si1 C7 166.6(4) . . . . ?
C44 O3 Si2 C28 -48.3(3) . . . . ?
C44 O3 Si2 C34 74.9(3) . . . . ?
C44 O3 Si2 C40 -167.7(3) . . . . ?
C33 C28 Si2 O3 -40.8(3) . . . . ?
C29 C28 Si2 O3 142.7(3) . . . . ?
C33 C28 Si2 C34 -160.8(3) . . . . ?
C29 C28 Si2 C34 22.7(4) . . . . ?
C33 C28 Si2 C40 72.2(4) . . . . ?
C29 C28 Si2 C40 -104.3(4) . . . . ?
C39 C34 Si2 O3 173.8(3) . . . . ?
C35 C34 Si2 O3 -0.3(4) . . . . ?
C39 C34 Si2 C28 -66.1(4) . . . . ?
C35 C34 Si2 C28 119.8(3) . . . . ?
C39 C34 Si2 C40 61.8(4) . . . . ?
C35 C34 Si2 C40 -112.3(3) . . . . ?
C41 C40 Si2 O3 50.0(4) . . . . ?
C43 C40 Si2 O3 -70.4(4) . . . . ?
C42 C40 Si2 O3 170.4(4) . . . . ?
C41 C40 Si2 C28 -66.5(4) . . . . ?
C43 C40 Si2 C28 173.2(4) . . . . ?
C42 C40 Si2 C28 53.9(5) . . . . ?
C41 C40 Si2 C34 165.3(4) . . . . ?
C43 C40 Si2 C34 45.0(4) . . . . ?
C42 C40 Si2 C34 -74.3(4) . . . . ?

_refine_diff_density_max         1.250
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.103

_shelxl_version_number           2014/6

